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 1ka8_1_C DATA FIRST_RESID 1 DATA SEQUENCE DADPTFDFIG YLETLPQTSG MYMGNASIIP RNYRKYLYHA YLAYMEANGY DATA SEQUENCE RNVLSLKMFG LGLPVMLKEY GLNYEKRHTK QGIQTNLTLK EESYGDWLPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.345 176.300 0.075 0.000 2.045 1 D CA 0.000 54.028 54.000 0.047 0.000 0.868 1 D CB 0.000 40.827 40.800 0.045 0.000 0.688 2 A N 0.883 123.762 122.820 0.097 0.000 2.269 2 A HA 0.536 4.853 4.320 -0.004 0.000 0.302 2 A C -0.659 176.992 177.584 0.111 0.000 1.266 2 A CA 0.097 52.221 52.037 0.146 0.000 0.894 2 A CB 0.634 19.772 19.000 0.231 0.000 1.147 2 A HN 0.210 nan 8.150 nan 0.000 0.537 3 D N 3.800 124.264 120.400 0.106 0.000 2.886 3 D HA 0.240 4.878 4.640 -0.004 0.000 0.355 3 D C -1.401 174.974 176.300 0.126 0.000 1.274 3 D CA -1.379 52.681 54.000 0.099 0.000 0.836 3 D CB 0.772 41.631 40.800 0.099 0.000 1.109 3 D HN 0.256 nan 8.370 nan 0.000 0.488 4 P HA -0.154 nan 4.420 nan 0.000 0.215 4 P C 1.345 178.741 177.300 0.160 0.000 1.153 4 P CA 1.083 64.154 63.100 -0.048 0.000 0.853 4 P CB 0.178 31.455 31.700 -0.705 0.000 0.788 5 T N -0.196 114.455 114.554 0.161 0.000 2.759 5 T HA -0.175 4.173 4.350 -0.004 0.000 0.269 5 T C 1.470 176.316 174.700 0.243 0.000 1.042 5 T CA 1.216 63.473 62.100 0.261 0.000 1.140 5 T CB -0.935 68.019 68.868 0.143 0.000 0.864 5 T HN 0.049 nan 8.240 nan 0.000 0.455 6 F N 2.530 122.514 119.950 0.057 0.000 2.146 6 F HA -0.083 4.442 4.527 -0.003 0.000 0.298 6 F C 1.802 177.691 175.800 0.149 0.000 1.096 6 F CA 1.088 59.102 58.000 0.024 0.000 1.275 6 F CB -0.420 38.542 39.000 -0.063 0.000 1.008 6 F HN 0.039 nan 8.300 nan 0.000 0.480 7 D N 0.262 120.687 120.400 0.041 0.000 2.104 7 D HA -0.253 4.384 4.640 -0.004 0.000 0.194 7 D C 2.149 178.377 176.300 -0.120 0.000 0.994 7 D CA 1.726 55.727 54.000 0.002 0.000 0.830 7 D CB -1.022 39.915 40.800 0.227 0.000 0.959 7 D HN 0.397 nan 8.370 nan 0.000 0.452 8 F N 1.960 121.618 119.950 -0.487 0.000 2.091 8 F HA -0.209 4.315 4.527 -0.006 0.000 0.299 8 F C 2.005 177.629 175.800 -0.294 0.000 1.103 8 F CA 1.154 58.587 58.000 -0.945 0.000 1.228 8 F CB -0.196 38.372 39.000 -0.720 0.000 0.984 8 F HN -0.151 nan 8.300 nan 0.000 0.477 9 I N 1.118 121.606 120.570 -0.137 0.000 2.800 9 I HA -0.190 3.977 4.170 -0.004 0.000 0.266 9 I C 2.620 178.656 176.117 -0.135 0.000 1.249 9 I CA 1.306 62.544 61.300 -0.104 0.000 1.458 9 I CB -2.400 35.666 38.000 0.111 0.000 1.093 9 I HN 0.375 nan 8.210 nan 0.000 0.466 10 G N -0.716 107.961 108.800 -0.204 0.000 2.534 10 G HA2 -0.225 3.733 3.960 -0.004 0.000 0.217 10 G HA3 -0.225 3.733 3.960 -0.004 0.000 0.217 10 G C 1.122 175.748 174.900 -0.457 0.000 1.128 10 G CA 0.060 44.806 45.100 -0.591 0.000 0.784 10 G HN 0.336 nan 8.290 nan 0.000 0.542 11 Y N 0.429 120.465 120.300 -0.441 0.000 2.495 11 Y HA 0.446 4.992 4.550 -0.006 0.000 0.293 11 Y C 0.740 176.472 175.900 -0.280 0.000 1.186 11 Y CA -0.438 57.496 58.100 -0.278 0.000 1.266 11 Y CB -0.010 38.380 38.460 -0.115 0.000 1.101 11 Y HN -0.045 nan 8.280 nan 0.000 0.517 12 L N 0.237 121.332 121.223 -0.214 0.000 2.334 12 L HA 0.510 4.848 4.340 -0.004 0.000 0.273 12 L C -0.319 176.487 176.870 -0.107 0.000 1.013 12 L CA -0.767 53.992 54.840 -0.136 0.000 0.816 12 L CB 2.393 44.378 42.059 -0.122 0.000 1.278 12 L HN 0.027 nan 8.230 nan 0.000 0.431 13 E N 0.380 120.554 120.200 -0.044 0.000 2.288 13 E HA 0.412 4.759 4.350 -0.004 0.000 0.268 13 E C -0.949 175.650 176.600 -0.001 0.000 0.885 13 E CA -0.679 55.700 56.400 -0.034 0.000 0.767 13 E CB 2.720 32.401 29.700 -0.031 0.000 1.220 13 E HN 0.644 nan 8.360 nan 0.000 0.427 14 T N -0.459 114.094 114.554 -0.002 0.000 2.928 14 T HA 0.638 4.985 4.350 -0.004 0.000 0.284 14 T C -0.014 174.679 174.700 -0.011 0.000 1.008 14 T CA -0.785 61.316 62.100 0.001 0.000 1.057 14 T CB 0.522 69.393 68.868 0.005 0.000 1.018 14 T HN 0.254 nan 8.240 nan 0.000 0.493 15 L N 1.943 123.153 121.223 -0.022 0.000 2.330 15 L HA 0.426 4.763 4.340 -0.004 0.000 0.271 15 L C -1.788 175.064 176.870 -0.030 0.000 1.013 15 L CA -2.851 51.974 54.840 -0.025 0.000 0.816 15 L CB 1.738 43.779 42.059 -0.029 0.000 1.287 15 L HN 0.394 nan 8.230 nan 0.000 0.435 16 P HA -0.118 nan 4.420 nan 0.000 0.226 16 P C -0.616 176.665 177.300 -0.031 0.000 1.146 16 P CA 1.061 64.147 63.100 -0.024 0.000 0.773 16 P CB 0.108 31.797 31.700 -0.018 0.000 0.772 17 Q N -3.448 116.329 119.800 -0.039 0.000 2.435 17 Q HA 0.174 4.512 4.340 -0.004 0.000 0.282 17 Q C -0.735 175.225 176.000 -0.066 0.000 1.020 17 Q CA -0.630 55.145 55.803 -0.047 0.000 0.820 17 Q CB -0.002 28.715 28.738 -0.034 0.000 1.436 17 Q HN -0.357 nan 8.270 nan 0.000 0.395 18 T N 1.433 115.938 114.554 -0.081 0.000 3.738 18 T HA 0.104 4.452 4.350 -0.004 0.000 0.231 18 T C 0.090 174.729 174.700 -0.101 0.000 0.967 18 T CA 1.086 63.120 62.100 -0.110 0.000 1.227 18 T CB -0.926 67.871 68.868 -0.118 0.000 1.136 18 T HN 0.544 nan 8.240 nan 0.000 0.807 19 S N 2.027 117.668 115.700 -0.099 0.000 3.009 19 S HA 0.444 4.912 4.470 -0.004 0.000 0.254 19 S C 1.022 175.552 174.600 -0.116 0.000 1.004 19 S CA -0.107 58.035 58.200 -0.097 0.000 1.119 19 S CB -0.039 63.131 63.200 -0.049 0.000 1.075 19 S HN 0.733 nan 8.310 nan 0.000 0.618 20 G N 1.359 110.082 108.800 -0.129 0.000 2.546 20 G HA2 0.481 4.439 3.960 -0.004 0.000 0.239 20 G HA3 0.481 4.439 3.960 -0.004 0.000 0.239 20 G C 0.173 174.972 174.900 -0.168 0.000 1.476 20 G CA -0.647 44.396 45.100 -0.096 0.000 1.064 20 G HN 0.450 nan 8.290 nan 0.000 0.561 21 M N -0.836 118.730 119.600 -0.057 0.000 2.228 21 M HA 0.157 4.635 4.480 -0.004 0.000 0.303 21 M C -0.866 175.363 176.300 -0.118 0.000 1.099 21 M CA 0.650 55.943 55.300 -0.011 0.000 1.171 21 M CB 0.288 32.976 32.600 0.147 0.000 1.412 21 M HN 0.383 nan 8.290 nan 0.000 0.447 22 Y N 0.840 121.245 120.300 0.175 0.000 2.342 22 Y HA 0.295 4.841 4.550 -0.007 0.000 0.334 22 Y C 0.152 176.273 175.900 0.369 0.000 1.067 22 Y CA -0.677 57.580 58.100 0.261 0.000 1.128 22 Y CB 1.222 39.860 38.460 0.297 0.000 1.200 22 Y HN 0.490 nan 8.280 nan 0.000 0.464 23 M N 4.133 124.001 119.600 0.446 0.000 3.442 23 M HA 0.277 4.754 4.480 -0.004 0.000 0.232 23 M C 0.629 177.118 176.300 0.314 0.000 1.508 23 M CA -0.371 55.156 55.300 0.378 0.000 1.647 23 M CB -1.115 31.672 32.600 0.311 0.000 1.126 23 M HN 0.750 nan 8.290 nan 0.000 0.557 24 G N 3.375 112.400 108.800 0.376 0.000 2.224 24 G HA2 0.000 3.958 3.960 -0.004 0.000 0.357 24 G HA3 0.000 3.958 3.960 -0.004 0.000 0.357 24 G C -0.205 174.695 174.900 0.001 0.000 1.436 24 G CA 0.123 45.205 45.100 -0.029 0.000 1.070 24 G HN 0.902 nan 8.290 nan 0.000 0.556 25 N N -3.837 114.860 118.700 -0.004 0.000 2.961 25 N HA 0.421 5.159 4.740 -0.004 0.000 0.245 25 N C 0.568 176.063 175.510 -0.026 0.000 1.404 25 N CA -0.265 52.722 53.050 -0.105 0.000 0.880 25 N CB 1.170 39.574 38.487 -0.139 0.000 1.461 25 N HN 0.547 nan 8.380 nan 0.000 0.510 26 A N 0.488 123.258 122.820 -0.083 0.000 2.070 26 A HA -0.161 4.156 4.320 -0.004 0.000 0.220 26 A C 2.194 179.759 177.584 -0.032 0.000 1.159 26 A CA 2.163 54.186 52.037 -0.023 0.000 0.656 26 A CB -0.986 18.023 19.000 0.014 0.000 0.800 26 A HN 0.789 nan 8.150 nan 0.000 0.453 27 S N 0.136 115.816 115.700 -0.035 0.000 2.368 27 S HA 0.013 4.481 4.470 -0.004 0.000 0.224 27 S C 0.876 175.476 174.600 -0.001 0.000 1.029 27 S CA 0.392 58.579 58.200 -0.022 0.000 0.988 27 S CB -0.796 62.384 63.200 -0.034 0.000 0.838 27 S HN 0.434 nan 8.310 nan 0.000 0.462 28 I N 4.630 125.199 120.570 -0.000 0.000 2.872 28 I HA -0.064 4.104 4.170 -0.004 0.000 0.287 28 I C 1.649 177.833 176.117 0.112 0.000 1.197 28 I CA -0.488 60.816 61.300 0.006 0.000 1.390 28 I CB -0.029 37.875 38.000 -0.160 0.000 1.400 28 I HN 0.340 nan 8.210 nan 0.000 0.544 29 I N 7.061 127.666 120.570 0.058 0.000 2.473 29 I HA 0.054 4.221 4.170 -0.004 0.000 0.167 29 I C -1.420 174.739 176.117 0.071 0.000 1.039 29 I CA -0.081 61.255 61.300 0.060 0.000 1.354 29 I CB -2.801 35.218 38.000 0.031 0.000 1.170 29 I HN 0.282 nan 8.210 nan 0.000 0.421 30 P HA -0.059 nan 4.420 nan 0.000 0.249 30 P C -0.319 176.992 177.300 0.018 0.000 1.140 30 P CA 0.589 63.707 63.100 0.029 0.000 0.803 30 P CB 0.043 31.755 31.700 0.020 0.000 0.745 31 R N 3.189 123.689 120.500 -0.001 0.000 2.811 31 R HA 0.118 4.456 4.340 -0.004 0.000 0.265 31 R C 0.550 176.684 176.300 -0.277 0.000 1.026 31 R CA 0.356 56.421 56.100 -0.058 0.000 1.142 31 R CB 0.078 30.161 30.300 -0.363 0.000 1.027 31 R HN 0.409 nan 8.270 nan 0.000 0.465 32 N N 1.473 119.953 118.700 -0.367 0.000 2.675 32 N HA 0.079 4.816 4.740 -0.004 0.000 0.254 32 N C -0.044 175.351 175.510 -0.192 0.000 1.224 32 N CA -0.126 52.764 53.050 -0.267 0.000 0.777 32 N CB 0.330 38.670 38.487 -0.245 0.000 1.256 32 N HN 0.471 nan 8.380 nan 0.000 0.531 33 Y N 1.136 121.522 120.300 0.144 0.000 2.384 33 Y HA -0.124 4.421 4.550 -0.008 0.000 0.289 33 Y C 1.879 177.868 175.900 0.148 0.000 1.152 33 Y CA 1.052 59.267 58.100 0.191 0.000 1.258 33 Y CB 0.366 38.932 38.460 0.177 0.000 0.979 33 Y HN 0.284 nan 8.280 nan 0.000 0.549 34 R N -0.439 120.170 120.500 0.181 0.000 2.223 34 R HA 0.013 4.350 4.340 -0.004 0.000 0.198 34 R C 2.006 178.341 176.300 0.058 0.000 0.984 34 R CA 0.599 56.776 56.100 0.128 0.000 1.018 34 R CB 0.038 30.407 30.300 0.115 0.000 0.945 34 R HN 0.172 nan 8.270 nan 0.000 0.479 35 K N -0.255 120.098 120.400 -0.079 0.000 2.168 35 K HA 0.073 4.390 4.320 -0.004 0.000 0.201 35 K C -0.373 176.100 176.600 -0.211 0.000 1.049 35 K CA 0.587 56.723 56.287 -0.252 0.000 0.974 35 K CB 0.396 32.515 32.500 -0.636 0.000 0.792 35 K HN 0.032 nan 8.250 nan 0.000 0.463 36 Y N 1.388 121.750 120.300 0.103 0.000 2.353 36 Y HA 0.140 4.690 4.550 0.000 0.000 0.340 36 Y C 1.056 177.130 175.900 0.289 0.000 0.972 36 Y CA -0.740 57.464 58.100 0.174 0.000 1.157 36 Y CB 1.439 39.895 38.460 -0.007 0.000 1.157 36 Y HN -0.011 nan 8.280 nan 0.000 0.495 37 L N 2.616 124.123 121.223 0.474 0.000 2.013 37 L HA -0.308 4.030 4.340 -0.004 0.000 0.212 37 L C 1.992 179.053 176.870 0.318 0.000 1.073 37 L CA 1.806 56.913 54.840 0.445 0.000 0.753 37 L CB -0.201 42.133 42.059 0.458 0.000 0.890 37 L HN 0.794 nan 8.230 nan 0.000 0.432 38 Y N 0.176 120.539 120.300 0.105 0.000 2.165 38 Y HA -0.315 4.232 4.550 -0.005 0.000 0.286 38 Y C 2.532 178.442 175.900 0.017 0.000 1.155 38 Y CA 2.104 60.098 58.100 -0.176 0.000 1.164 38 Y CB -0.382 37.991 38.460 -0.145 0.000 0.978 38 Y HN 0.328 nan 8.280 nan 0.000 0.513 39 H N -1.011 118.114 119.070 0.092 0.000 2.353 39 H HA -0.041 4.513 4.556 -0.002 0.000 0.300 39 H C 2.324 177.831 175.328 0.298 0.000 1.090 39 H CA 1.392 57.505 56.048 0.108 0.000 1.327 39 H CB -0.698 29.124 29.762 0.100 0.000 1.383 39 H HN 0.395 nan 8.280 nan 0.000 0.508 40 A N 0.441 123.555 122.820 0.490 0.000 1.908 40 A HA -0.275 4.042 4.320 -0.004 0.000 0.218 40 A C 2.165 179.820 177.584 0.118 0.000 1.181 40 A CA 1.843 54.223 52.037 0.572 0.000 0.627 40 A CB -1.133 18.299 19.000 0.719 0.000 0.818 40 A HN 0.543 nan 8.150 nan 0.000 0.445 41 Y N 0.891 120.880 120.300 -0.518 0.000 2.053 41 Y HA -0.252 4.295 4.550 -0.005 0.000 0.277 41 Y C 1.987 177.436 175.900 -0.750 0.000 1.159 41 Y CA 1.935 59.264 58.100 -1.286 0.000 1.125 41 Y CB -0.739 36.917 38.460 -1.341 0.000 0.969 41 Y HN 0.240 nan 8.280 nan 0.000 0.492 42 L N -0.038 120.683 121.223 -0.837 0.000 2.013 42 L HA -0.281 4.056 4.340 -0.004 0.000 0.212 42 L C 2.847 179.459 176.870 -0.431 0.000 1.073 42 L CA 1.458 55.888 54.840 -0.682 0.000 0.753 42 L CB -1.388 40.422 42.059 -0.415 0.000 0.890 42 L HN 0.327 nan 8.230 nan 0.000 0.432 43 A N -0.501 122.182 122.820 -0.229 0.000 1.903 43 A HA -0.318 3.999 4.320 -0.004 0.000 0.219 43 A C 2.226 179.663 177.584 -0.245 0.000 1.191 43 A CA 2.168 54.033 52.037 -0.286 0.000 0.638 43 A CB -1.052 17.723 19.000 -0.375 0.000 0.823 43 A HN 0.495 nan 8.150 nan 0.000 0.451 44 Y N -0.054 119.913 120.300 -0.554 0.000 2.070 44 Y HA -0.262 4.285 4.550 -0.006 0.000 0.279 44 Y C 2.462 178.047 175.900 -0.525 0.000 1.134 44 Y CA 2.301 59.916 58.100 -0.808 0.000 1.113 44 Y CB -0.381 37.397 38.460 -1.136 0.000 0.981 44 Y HN 0.235 nan 8.280 nan 0.000 0.487 45 M N 0.443 119.669 119.600 -0.625 0.000 2.088 45 M HA -0.271 4.207 4.480 -0.004 0.000 0.256 45 M C 2.203 178.335 176.300 -0.280 0.000 1.071 45 M CA 1.885 56.892 55.300 -0.489 0.000 1.097 45 M CB -1.496 30.781 32.600 -0.539 0.000 1.315 45 M HN 0.393 nan 8.290 nan 0.000 0.406 46 E N 0.221 120.245 120.200 -0.294 0.000 2.070 46 E HA -0.156 4.192 4.350 -0.004 0.000 0.197 46 E C 1.932 178.425 176.600 -0.179 0.000 1.004 46 E CA 1.817 58.101 56.400 -0.194 0.000 0.805 46 E CB -0.098 29.493 29.700 -0.182 0.000 0.744 46 E HN 0.468 nan 8.360 nan 0.000 0.451 47 A N 0.913 123.600 122.820 -0.222 0.000 2.070 47 A HA -0.122 4.195 4.320 -0.004 0.000 0.220 47 A C 1.728 179.197 177.584 -0.193 0.000 1.159 47 A CA 1.160 53.097 52.037 -0.166 0.000 0.656 47 A CB -0.249 18.692 19.000 -0.098 0.000 0.800 47 A HN 0.183 nan 8.150 nan 0.000 0.453 48 N N -0.752 117.785 118.700 -0.271 0.000 2.235 48 N HA 0.181 4.919 4.740 -0.004 0.000 0.209 48 N C 0.823 176.289 175.510 -0.073 0.000 1.122 48 N CA 0.824 53.783 53.050 -0.151 0.000 0.845 48 N CB 0.515 38.845 38.487 -0.262 0.000 1.004 48 N HN 0.561 nan 8.380 nan 0.000 0.499 49 G N 0.923 109.638 108.800 -0.142 0.000 2.198 49 G HA2 -0.287 3.670 3.960 -0.004 0.000 0.257 49 G HA3 -0.287 3.670 3.960 -0.004 0.000 0.257 49 G C -0.733 173.906 174.900 -0.435 0.000 1.042 49 G CA -0.065 44.881 45.100 -0.256 0.000 0.791 49 G HN 0.346 nan 8.290 nan 0.000 0.502 50 Y N -0.794 119.409 120.300 -0.162 0.000 2.328 50 Y HA 0.579 5.126 4.550 -0.005 0.000 0.337 50 Y C 1.452 177.273 175.900 -0.132 0.000 0.966 50 Y CA -1.131 56.889 58.100 -0.133 0.000 1.136 50 Y CB 1.476 39.846 38.460 -0.150 0.000 1.170 50 Y HN 0.116 nan 8.280 nan 0.000 0.470 51 R N 0.187 120.681 120.500 -0.010 0.000 2.189 51 R HA 0.025 4.362 4.340 -0.004 0.000 0.203 51 R C 0.043 176.348 176.300 0.008 0.000 1.012 51 R CA 0.209 56.295 56.100 -0.023 0.000 1.015 51 R CB -0.100 30.178 30.300 -0.037 0.000 0.938 51 R HN 0.507 nan 8.270 nan 0.000 0.472 52 N N 2.440 121.173 118.700 0.054 0.000 2.437 52 N HA 0.134 4.871 4.740 -0.004 0.000 0.243 52 N C -0.462 175.096 175.510 0.081 0.000 1.041 52 N CA -0.400 52.691 53.050 0.068 0.000 0.940 52 N CB 1.596 40.134 38.487 0.085 0.000 1.133 52 N HN 0.019 nan 8.380 nan 0.000 0.506 53 V N 0.473 120.423 119.914 0.059 0.000 2.815 53 V HA 0.542 4.660 4.120 -0.004 0.000 0.314 53 V C 0.371 176.602 176.094 0.228 0.000 1.064 53 V CA -1.243 61.115 62.300 0.096 0.000 0.952 53 V CB 1.505 33.275 31.823 -0.089 0.000 1.020 53 V HN 0.440 nan 8.190 nan 0.000 0.439 54 L N 3.687 125.140 121.223 0.383 0.000 2.483 54 L HA 0.299 4.637 4.340 -0.004 0.000 0.276 54 L C 1.240 178.341 176.870 0.386 0.000 1.213 54 L CA 0.338 55.369 54.840 0.318 0.000 0.843 54 L CB 1.160 43.381 42.059 0.270 0.000 1.107 54 L HN 1.109 nan 8.230 nan 0.000 0.487 55 S N 1.954 117.796 115.700 0.238 0.000 2.608 55 S HA 0.065 4.532 4.470 -0.004 0.000 0.261 55 S C 0.854 175.516 174.600 0.104 0.000 1.314 55 S CA -0.692 57.609 58.200 0.169 0.000 0.992 55 S CB 0.989 64.227 63.200 0.063 0.000 0.935 55 S HN 0.555 nan 8.310 nan 0.000 0.564 56 L N 0.867 121.936 121.223 -0.256 0.000 2.012 56 L HA -0.042 4.295 4.340 -0.004 0.000 0.210 56 L C 2.446 179.249 176.870 -0.113 0.000 1.073 56 L CA 2.274 56.786 54.840 -0.546 0.000 0.748 56 L CB -1.233 40.411 42.059 -0.692 0.000 0.891 56 L HN 0.916 nan 8.230 nan 0.000 0.431 57 K N -0.704 119.651 120.400 -0.075 0.000 2.009 57 K HA -0.232 4.086 4.320 -0.004 0.000 0.210 57 K C 2.032 178.638 176.600 0.009 0.000 1.049 57 K CA 2.320 58.593 56.287 -0.024 0.000 0.929 57 K CB -0.599 31.887 32.500 -0.023 0.000 0.714 57 K HN 0.241 nan 8.250 nan 0.000 0.440 58 M N -0.360 119.260 119.600 0.033 0.000 2.086 58 M HA 0.014 4.492 4.480 -0.004 0.000 0.261 58 M C 1.951 178.264 176.300 0.022 0.000 1.067 58 M CA 1.355 56.673 55.300 0.030 0.000 1.116 58 M CB -0.722 31.912 32.600 0.056 0.000 1.348 58 M HN 0.299 nan 8.290 nan 0.000 0.407 59 F N -0.001 119.913 119.950 -0.060 0.000 2.095 59 F HA -0.108 4.417 4.527 -0.004 0.000 0.298 59 F C 2.027 177.757 175.800 -0.117 0.000 1.104 59 F CA 2.006 59.934 58.000 -0.120 0.000 1.232 59 F CB -0.985 37.976 39.000 -0.064 0.000 0.987 59 F HN 0.206 nan 8.300 nan 0.000 0.475 60 G N 0.937 109.805 108.800 0.113 0.000 2.476 60 G HA2 -0.274 3.684 3.960 -0.004 0.000 0.218 60 G HA3 -0.274 3.684 3.960 -0.004 0.000 0.218 60 G C 1.682 176.486 174.900 -0.161 0.000 1.164 60 G CA 1.421 46.521 45.100 0.000 0.000 0.768 60 G HN 0.460 nan 8.290 nan 0.000 0.560 61 L N 0.767 121.919 121.223 -0.119 0.000 2.046 61 L HA 0.044 4.381 4.340 -0.004 0.000 0.208 61 L C 3.189 179.948 176.870 -0.185 0.000 1.077 61 L CA 1.138 55.904 54.840 -0.123 0.000 0.747 61 L CB -0.916 41.097 42.059 -0.076 0.000 0.896 61 L HN 0.292 nan 8.230 nan 0.000 0.432 62 G N 0.021 108.680 108.800 -0.235 0.000 2.418 62 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.217 62 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.217 62 G C 1.617 176.315 174.900 -0.336 0.000 1.158 62 G CA 0.467 45.411 45.100 -0.260 0.000 0.771 62 G HN 0.176 nan 8.290 nan 0.000 0.545 63 L N 1.015 121.919 121.223 -0.531 0.000 2.012 63 L HA -0.205 4.133 4.340 -0.004 0.000 0.236 63 L C 0.352 176.992 176.870 -0.383 0.000 1.099 63 L CA 2.650 57.150 54.840 -0.567 0.000 0.821 63 L CB -1.101 40.529 42.059 -0.716 0.000 0.918 63 L HN 0.200 nan 8.230 nan 0.000 0.445 64 P HA -0.182 nan 4.420 nan 0.000 0.216 64 P C 1.812 179.062 177.300 -0.082 0.000 1.154 64 P CA 1.595 64.584 63.100 -0.184 0.000 0.865 64 P CB 0.026 31.656 31.700 -0.116 0.000 0.789 65 V N -1.028 118.820 119.914 -0.110 0.000 2.237 65 V HA -0.273 3.844 4.120 -0.004 0.000 0.245 65 V C 2.414 178.470 176.094 -0.064 0.000 1.046 65 V CA 2.059 64.311 62.300 -0.079 0.000 1.007 65 V CB -1.175 30.590 31.823 -0.096 0.000 0.638 65 V HN 0.095 nan 8.190 nan 0.000 0.445 66 M N -0.791 118.764 119.600 -0.075 0.000 2.202 66 M HA -0.170 4.307 4.480 -0.004 0.000 0.262 66 M C 2.166 178.489 176.300 0.038 0.000 1.063 66 M CA 1.787 57.080 55.300 -0.011 0.000 1.097 66 M CB -0.483 32.142 32.600 0.041 0.000 1.382 66 M HN 0.291 nan 8.290 nan 0.000 0.413 67 L N -0.325 120.926 121.223 0.047 0.000 2.046 67 L HA -0.215 4.123 4.340 -0.004 0.000 0.208 67 L C 2.469 179.420 176.870 0.135 0.000 1.077 67 L CA 1.266 56.188 54.840 0.137 0.000 0.747 67 L CB -0.608 41.529 42.059 0.131 0.000 0.896 67 L HN 0.200 nan 8.230 nan 0.000 0.432 68 K N 0.300 120.745 120.400 0.074 0.000 2.097 68 K HA -0.180 4.137 4.320 -0.004 0.000 0.206 68 K C 1.967 178.601 176.600 0.057 0.000 1.049 68 K CA 1.184 57.508 56.287 0.062 0.000 0.933 68 K CB -0.013 32.505 32.500 0.030 0.000 0.717 68 K HN 0.247 nan 8.250 nan 0.000 0.442 69 E N -1.125 119.088 120.200 0.021 0.000 2.204 69 E HA -0.181 4.166 4.350 -0.004 0.000 0.195 69 E C 1.128 177.771 176.600 0.070 0.000 0.990 69 E CA 1.016 57.407 56.400 -0.015 0.000 0.821 69 E CB 0.011 29.636 29.700 -0.125 0.000 0.750 69 E HN 0.495 nan 8.360 nan 0.000 0.477 70 Y N -0.550 119.832 120.300 0.137 0.000 2.466 70 Y HA 0.101 4.649 4.550 -0.003 0.000 0.272 70 Y C 1.329 177.257 175.900 0.046 0.000 1.169 70 Y CA -0.108 58.047 58.100 0.091 0.000 1.285 70 Y CB 1.049 39.527 38.460 0.030 0.000 1.078 70 Y HN 0.103 nan 8.280 nan 0.000 0.523 71 G N 1.256 110.167 108.800 0.185 0.000 2.182 71 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.248 71 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.248 71 G C -0.436 174.520 174.900 0.094 0.000 1.042 71 G CA 0.011 45.178 45.100 0.112 0.000 0.775 71 G HN 0.257 nan 8.290 nan 0.000 0.501 72 L N -0.892 120.398 121.223 0.112 0.000 2.319 72 L HA 0.531 4.868 4.340 -0.004 0.000 0.267 72 L C 0.259 177.184 176.870 0.092 0.000 1.011 72 L CA -1.016 53.877 54.840 0.089 0.000 0.818 72 L CB 1.834 43.950 42.059 0.095 0.000 1.316 72 L HN 0.109 nan 8.230 nan 0.000 0.432 73 N N 0.568 119.310 118.700 0.071 0.000 2.501 73 N HA 0.225 4.963 4.740 -0.004 0.000 0.245 73 N C -1.234 174.320 175.510 0.074 0.000 0.974 73 N CA -0.552 52.541 53.050 0.072 0.000 0.941 73 N CB 1.166 39.675 38.487 0.036 0.000 1.122 73 N HN 0.398 nan 8.380 nan 0.000 0.507 74 Y N 2.659 122.970 120.300 0.018 0.000 2.497 74 Y HA -0.000 4.547 4.550 -0.005 0.000 0.334 74 Y C -0.250 175.659 175.900 0.016 0.000 1.199 74 Y CA 0.429 58.540 58.100 0.019 0.000 1.425 74 Y CB 0.560 39.030 38.460 0.018 0.000 1.291 74 Y HN 0.412 nan 8.280 nan 0.000 0.562 75 E N 4.462 124.092 120.200 -0.950 0.000 2.294 75 E HA 0.378 4.725 4.350 -0.004 0.000 0.272 75 E C -0.748 175.423 176.600 -0.715 0.000 0.896 75 E CA -0.656 55.382 56.400 -0.603 0.000 0.802 75 E CB 1.193 30.720 29.700 -0.290 0.000 1.267 75 E HN 0.653 nan 8.360 nan 0.000 0.406 76 K N 1.367 121.505 120.400 -0.438 0.000 2.280 76 K HA 0.890 5.207 4.320 -0.004 0.000 0.234 76 K C -0.540 176.018 176.600 -0.070 0.000 1.028 76 K CA -0.850 55.327 56.287 -0.183 0.000 0.882 76 K CB 1.711 34.260 32.500 0.083 0.000 1.194 76 K HN 0.306 nan 8.250 nan 0.000 0.458 77 R N -0.954 119.544 120.500 -0.005 0.000 2.633 77 R HA 0.437 4.774 4.340 -0.004 0.000 0.256 77 R C -0.754 175.583 176.300 0.063 0.000 1.131 77 R CA 0.347 56.457 56.100 0.016 0.000 0.994 77 R CB -0.055 30.240 30.300 -0.008 0.000 1.261 77 R HN 1.255 nan 8.270 nan 0.000 0.446 78 H N 0.593 119.703 119.070 0.066 0.000 2.683 78 H HA 0.627 5.181 4.556 -0.004 0.000 0.339 78 H C -0.347 175.035 175.328 0.090 0.000 1.081 78 H CA 0.759 56.857 56.048 0.083 0.000 1.432 78 H CB 1.269 31.069 29.762 0.063 0.000 1.462 78 H HN 0.568 nan 8.280 nan 0.000 0.557 79 T N 1.009 115.634 114.554 0.118 0.000 2.883 79 T HA 0.289 4.636 4.350 -0.004 0.000 0.301 79 T C 1.426 176.177 174.700 0.084 0.000 1.158 79 T CA -0.454 61.715 62.100 0.115 0.000 1.007 79 T CB 1.512 70.491 68.868 0.184 0.000 1.186 79 T HN 0.692 nan 8.240 nan 0.000 0.499 80 K N 1.486 121.920 120.400 0.057 0.000 2.228 80 K HA -0.097 4.221 4.320 -0.004 0.000 0.205 80 K C 0.923 177.532 176.600 0.015 0.000 1.045 80 K CA 1.570 57.876 56.287 0.031 0.000 0.931 80 K CB 0.045 32.558 32.500 0.021 0.000 0.727 80 K HN 0.688 nan 8.250 nan 0.000 0.458 81 Q N 0.128 119.936 119.800 0.013 0.000 2.735 81 Q HA 0.206 4.544 4.340 -0.004 0.000 0.380 81 Q C -0.172 175.808 176.000 -0.033 0.000 1.060 81 Q CA 0.177 55.937 55.803 -0.071 0.000 1.025 81 Q CB -0.178 28.435 28.738 -0.207 0.000 1.350 81 Q HN 0.487 nan 8.270 nan 0.000 0.424 82 G N 0.909 109.743 108.800 0.057 0.000 2.645 82 G HA2 -0.290 3.668 3.960 -0.004 0.000 0.239 82 G HA3 -0.290 3.668 3.960 -0.004 0.000 0.239 82 G C -0.305 174.743 174.900 0.245 0.000 1.331 82 G CA -0.516 44.663 45.100 0.131 0.000 0.890 82 G HN 0.464 nan 8.290 nan 0.000 0.572 83 I N 1.283 122.018 120.570 0.275 0.000 2.342 83 I HA 0.372 4.539 4.170 -0.004 0.000 0.291 83 I C 0.653 176.961 176.117 0.319 0.000 1.010 83 I CA -0.096 61.356 61.300 0.254 0.000 1.308 83 I CB 1.471 39.594 38.000 0.205 0.000 1.400 83 I HN 0.684 nan 8.210 nan 0.000 0.488 84 Q N 5.177 125.056 119.800 0.131 0.000 2.309 84 Q HA 0.407 4.745 4.340 -0.004 0.000 0.264 84 Q C -0.627 175.280 176.000 -0.155 0.000 1.008 84 Q CA -0.478 55.166 55.803 -0.265 0.000 0.853 84 Q CB 2.162 30.601 28.738 -0.499 0.000 1.314 84 Q HN 0.667 nan 8.270 nan 0.000 0.448 85 T N 0.681 115.133 114.554 -0.170 0.000 2.893 85 T HA 0.313 4.660 4.350 -0.004 0.000 0.279 85 T C 0.161 174.763 174.700 -0.163 0.000 0.991 85 T CA -0.609 61.417 62.100 -0.123 0.000 0.950 85 T CB 0.515 69.436 68.868 0.088 0.000 1.223 85 T HN 0.838 nan 8.240 nan 0.000 0.585 86 N N 2.221 120.817 118.700 -0.173 0.000 2.458 86 N HA 0.206 4.943 4.740 -0.004 0.000 0.274 86 N C -0.770 174.712 175.510 -0.047 0.000 1.242 86 N CA -0.256 52.722 53.050 -0.119 0.000 0.904 86 N CB -0.244 38.157 38.487 -0.143 0.000 1.206 86 N HN 0.406 nan 8.380 nan 0.000 0.510 87 L N -0.203 121.023 121.223 0.004 0.000 2.341 87 L HA 0.623 4.960 4.340 -0.004 0.000 0.267 87 L C -0.283 176.623 176.870 0.059 0.000 1.009 87 L CA -0.613 54.263 54.840 0.059 0.000 0.819 87 L CB 2.216 44.362 42.059 0.145 0.000 1.323 87 L HN -0.072 nan 8.230 nan 0.000 0.425 88 T N 1.236 115.823 114.554 0.056 0.000 2.900 88 T HA 0.517 4.865 4.350 -0.004 0.000 0.303 88 T C -0.775 173.965 174.700 0.067 0.000 1.142 88 T CA -0.672 61.469 62.100 0.067 0.000 1.007 88 T CB 2.035 70.935 68.868 0.053 0.000 1.156 88 T HN 0.098 nan 8.240 nan 0.000 0.490 89 L N 2.605 123.882 121.223 0.091 0.000 2.367 89 L HA 0.341 4.678 4.340 -0.004 0.000 0.275 89 L C 0.861 177.782 176.870 0.086 0.000 1.129 89 L CA 0.165 55.046 54.840 0.068 0.000 0.839 89 L CB 0.089 42.138 42.059 -0.018 0.000 1.133 89 L HN 0.491 nan 8.230 nan 0.000 0.453 90 K N 2.174 122.604 120.400 0.049 0.000 2.188 90 K HA 0.001 4.318 4.320 -0.004 0.000 0.246 90 K C 0.770 177.443 176.600 0.121 0.000 1.026 90 K CA -0.468 55.838 56.287 0.033 0.000 0.871 90 K CB 0.493 32.945 32.500 -0.080 0.000 1.042 90 K HN 0.414 nan 8.250 nan 0.000 0.509 91 E N 1.533 121.802 120.200 0.115 0.000 2.051 91 E HA -0.184 4.163 4.350 -0.004 0.000 0.192 91 E C 1.658 178.386 176.600 0.214 0.000 0.991 91 E CA 1.382 57.911 56.400 0.214 0.000 0.799 91 E CB -0.084 29.661 29.700 0.075 0.000 0.748 91 E HN 0.531 nan 8.360 nan 0.000 0.449 92 E N 0.527 120.769 120.200 0.070 0.000 2.273 92 E HA -0.173 4.175 4.350 -0.004 0.000 0.198 92 E C 1.846 178.535 176.600 0.149 0.000 1.002 92 E CA 1.024 57.467 56.400 0.072 0.000 0.828 92 E CB -0.552 29.121 29.700 -0.045 0.000 0.747 92 E HN 0.072 nan 8.360 nan 0.000 0.491 93 S N 1.117 116.880 115.700 0.104 0.000 2.359 93 S HA -0.188 4.280 4.470 -0.004 0.000 0.223 93 S C 1.828 175.963 174.600 -0.775 0.000 1.039 93 S CA 1.550 59.562 58.200 -0.313 0.000 1.042 93 S CB -0.693 62.158 63.200 -0.581 0.000 0.915 93 S HN 0.345 nan 8.310 nan 0.000 0.439 94 Y N 1.611 121.730 120.300 -0.302 0.000 2.151 94 Y HA -0.159 4.390 4.550 -0.002 0.000 0.284 94 Y C 2.785 178.566 175.900 -0.198 0.000 1.166 94 Y CA 1.166 59.112 58.100 -0.257 0.000 1.163 94 Y CB -0.948 37.427 38.460 -0.141 0.000 0.974 94 Y HN 0.382 nan 8.280 nan 0.000 0.511 95 G N -1.285 107.523 108.800 0.013 0.000 2.539 95 G HA2 -0.109 3.849 3.960 -0.004 0.000 0.215 95 G HA3 -0.109 3.849 3.960 -0.004 0.000 0.215 95 G C 1.198 176.105 174.900 0.013 0.000 1.141 95 G CA 0.672 45.784 45.100 0.021 0.000 0.806 95 G HN 0.252 nan 8.290 nan 0.000 0.533 96 D N 0.163 120.575 120.400 0.020 0.000 2.085 96 D HA -0.029 4.609 4.640 -0.004 0.000 0.199 96 D C 2.111 178.518 176.300 0.178 0.000 0.981 96 D CA 1.323 55.424 54.000 0.167 0.000 0.834 96 D CB -0.077 41.007 40.800 0.473 0.000 0.992 96 D HN 0.709 nan 8.370 nan 0.000 0.457 97 W N -0.513 120.784 121.300 -0.004 0.000 2.396 97 W HA 0.318 4.979 4.660 0.002 0.000 0.216 97 W C 0.211 176.671 176.519 -0.099 0.000 0.949 97 W CA -0.379 56.928 57.345 -0.064 0.000 1.168 97 W CB 0.160 29.574 29.460 -0.077 0.000 0.829 97 W HN -0.238 nan 8.180 nan 0.000 0.663 98 L N 4.989 125.724 121.223 -0.813 0.000 2.601 98 L HA 0.088 4.426 4.340 -0.004 0.000 0.277 98 L C -1.711 175.017 176.870 -0.237 0.000 1.219 98 L CA -0.793 53.668 54.840 -0.630 0.000 0.915 98 L CB 0.377 41.878 42.059 -0.930 0.000 1.160 98 L HN -0.432 nan 8.230 nan 0.000 0.494 99 P HA 0.072 nan 4.420 nan 0.000 0.266 99 P C -0.818 176.478 177.300 -0.007 0.000 1.195 99 P CA 0.074 63.129 63.100 -0.075 0.000 0.768 99 P CB 0.605 32.246 31.700 -0.099 0.000 0.838 100 K N 0.000 120.405 120.400 0.009 0.000 2.780 100 K HA 0.000 4.317 4.320 -0.004 0.000 0.191 100 K CA 0.000 56.304 56.287 0.029 0.000 0.838 100 K CB 0.000 32.512 32.500 0.020 0.000 1.064 100 K HN 0.000 nan 8.250 nan 0.000 0.543