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 3kng_1_B DATA FIRST_RESID 11 DATA SEQUENCE ADEVTFVNRF TVHGAPAEFE SVFARTAAFF ARQPGFVRHT LLRERDKDNS DATA SEQUENCE YVNIAVWTDH DAFRRALAQP GFLPHATALR ALSTSEHGLF TARQTLPE 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 11 A HA 0.000 nan 4.320 nan 0.000 0.244 11 A C 0.000 177.602 177.584 0.030 0.000 1.274 11 A CA 0.000 52.050 52.037 0.022 0.000 0.836 11 A CB 0.000 19.011 19.000 0.018 0.000 0.831 12 D N 1.041 121.463 120.400 0.037 0.000 2.183 12 D HA 0.024 4.704 4.640 0.067 0.000 0.203 12 D C 0.928 177.270 176.300 0.069 0.000 0.969 12 D CA 0.930 54.961 54.000 0.053 0.000 0.842 12 D CB -0.095 40.739 40.800 0.056 0.000 0.957 12 D HN 0.692 nan 8.370 nan 0.000 0.484 13 E N 0.705 120.941 120.200 0.061 0.000 2.502 13 E HA 0.110 4.500 4.350 0.067 0.000 0.261 13 E C -0.465 176.182 176.600 0.079 0.000 0.974 13 E CA -0.184 56.259 56.400 0.072 0.000 0.936 13 E CB 0.630 30.354 29.700 0.040 0.000 0.926 13 E HN -0.080 nan 8.360 nan 0.000 0.459 14 V N 1.320 121.303 119.914 0.115 0.000 2.769 14 V HA 0.619 4.779 4.120 0.067 0.000 0.312 14 V C -0.362 175.810 176.094 0.130 0.000 1.061 14 V CA -0.794 61.565 62.300 0.097 0.000 0.931 14 V CB 2.070 33.924 31.823 0.053 0.000 1.010 14 V HN 0.603 nan 8.190 nan 0.000 0.433 15 T N 4.621 119.255 114.554 0.134 0.000 2.809 15 T HA 0.544 4.934 4.350 0.067 0.000 0.284 15 T C -1.005 173.841 174.700 0.243 0.000 0.992 15 T CA 0.048 62.246 62.100 0.163 0.000 0.957 15 T CB 0.987 69.910 68.868 0.093 0.000 0.942 15 T HN 0.656 nan 8.240 nan 0.000 0.439 16 F N 4.409 124.392 119.950 0.056 0.000 2.410 16 F HA 0.603 5.168 4.527 0.064 0.000 0.349 16 F C -0.564 175.332 175.800 0.161 0.000 1.117 16 F CA -1.023 57.004 58.000 0.045 0.000 1.104 16 F CB 0.758 39.721 39.000 -0.062 0.000 1.122 16 F HN 0.239 nan 8.300 nan 0.000 0.483 17 V N 6.324 126.077 119.914 -0.267 0.000 2.409 17 V HA 0.360 4.520 4.120 0.067 0.000 0.291 17 V C -0.486 175.386 176.094 -0.369 0.000 1.020 17 V CA -0.874 61.293 62.300 -0.222 0.000 0.848 17 V CB 1.386 33.074 31.823 -0.225 0.000 0.990 17 V HN 0.674 nan 8.190 nan 0.000 0.430 18 N N 3.651 122.219 118.700 -0.220 0.000 2.372 18 N HA 0.442 5.222 4.740 0.067 0.000 0.291 18 N C -0.718 174.672 175.510 -0.200 0.000 1.024 18 N CA -0.592 52.302 53.050 -0.260 0.000 0.873 18 N CB 2.373 40.714 38.487 -0.242 0.000 1.206 18 N HN 0.671 nan 8.380 nan 0.000 0.486 19 R N 3.487 123.848 120.500 -0.231 0.000 2.310 19 R HA 0.356 4.736 4.340 0.067 0.000 0.324 19 R C -1.036 175.166 176.300 -0.163 0.000 0.955 19 R CA -0.371 55.666 56.100 -0.106 0.000 0.830 19 R CB 0.298 30.570 30.300 -0.047 0.000 1.154 19 R HN 0.338 nan 8.270 nan 0.000 0.458 20 F N 1.727 121.758 119.950 0.137 0.000 2.421 20 F HA 0.308 4.873 4.527 0.063 0.000 0.337 20 F C 0.497 176.312 175.800 0.026 0.000 1.105 20 F CA -0.431 57.633 58.000 0.106 0.000 1.049 20 F CB 2.345 41.400 39.000 0.093 0.000 1.139 20 F HN 0.308 nan 8.300 nan 0.000 0.479 21 T N 3.386 118.057 114.554 0.194 0.000 2.801 21 T HA 0.351 4.741 4.350 0.067 0.000 0.306 21 T C -0.344 174.393 174.700 0.062 0.000 1.020 21 T CA -0.545 61.617 62.100 0.104 0.000 0.948 21 T CB 0.649 69.569 68.868 0.086 0.000 0.962 21 T HN 0.208 nan 8.240 nan 0.000 0.465 22 V N 4.924 124.807 119.914 -0.052 0.000 2.470 22 V HA 0.093 4.254 4.120 0.067 0.000 0.276 22 V C 1.513 177.616 176.094 0.015 0.000 1.040 22 V CA -0.228 61.982 62.300 -0.150 0.000 1.008 22 V CB 0.477 32.071 31.823 -0.383 0.000 0.990 22 V HN 0.917 nan 8.190 nan 0.000 0.477 23 H N 4.046 123.111 119.070 -0.009 0.000 2.418 23 H HA 0.136 4.703 4.556 0.018 0.000 0.300 23 H C 1.282 176.626 175.328 0.026 0.000 1.041 23 H CA 1.060 57.120 56.048 0.021 0.000 1.364 23 H CB 0.709 30.495 29.762 0.041 0.000 1.439 23 H HN 0.702 nan 8.280 nan 0.000 0.540 24 G N 0.229 109.054 108.800 0.042 0.000 2.531 24 G HA2 0.421 4.421 3.960 0.067 0.000 0.253 24 G HA3 0.421 4.421 3.960 0.067 0.000 0.253 24 G C -0.695 174.206 174.900 0.001 0.000 1.439 24 G CA 0.054 45.159 45.100 0.008 0.000 1.056 24 G HN 0.449 nan 8.290 nan 0.000 0.555 25 A N 0.063 122.904 122.820 0.035 0.000 2.451 25 A HA 0.513 4.873 4.320 0.067 0.000 0.266 25 A C -1.104 176.533 177.584 0.088 0.000 1.119 25 A CA -0.833 51.232 52.037 0.046 0.000 0.786 25 A CB 0.553 19.579 19.000 0.045 0.000 1.061 25 A HN 0.310 nan 8.150 nan 0.000 0.503 26 P HA -0.195 nan 4.420 nan 0.000 0.218 26 P C 1.627 179.034 177.300 0.178 0.000 1.148 26 P CA 2.091 65.285 63.100 0.156 0.000 0.822 26 P CB 0.228 32.045 31.700 0.196 0.000 0.784 27 A N -0.265 122.632 122.820 0.128 0.000 1.930 27 A HA -0.227 4.134 4.320 0.067 0.000 0.217 27 A C 2.324 179.959 177.584 0.086 0.000 1.175 27 A CA 1.668 53.767 52.037 0.104 0.000 0.627 27 A CB -1.182 17.863 19.000 0.076 0.000 0.815 27 A HN 0.198 nan 8.150 nan 0.000 0.443 28 E N -1.312 118.940 120.200 0.087 0.000 2.072 28 E HA -0.177 4.214 4.350 0.067 0.000 0.191 28 E C 1.739 178.383 176.600 0.074 0.000 0.985 28 E CA 1.120 57.563 56.400 0.071 0.000 0.801 28 E CB -0.252 29.491 29.700 0.071 0.000 0.750 28 E HN 0.586 nan 8.360 nan 0.000 0.452 29 F N 2.025 121.944 119.950 -0.051 0.000 2.095 29 F HA -0.192 4.369 4.527 0.056 0.000 0.298 29 F C 1.962 177.688 175.800 -0.124 0.000 1.104 29 F CA 1.911 59.837 58.000 -0.123 0.000 1.232 29 F CB -0.054 38.798 39.000 -0.246 0.000 0.987 29 F HN 0.025 nan 8.300 nan 0.000 0.475 30 E N -0.780 119.376 120.200 -0.073 0.000 2.106 30 E HA -0.212 4.178 4.350 0.067 0.000 0.192 30 E C 2.388 178.958 176.600 -0.049 0.000 0.984 30 E CA 1.251 57.594 56.400 -0.094 0.000 0.806 30 E CB -0.375 29.366 29.700 0.068 0.000 0.750 30 E HN 0.392 nan 8.360 nan 0.000 0.458 31 S N 0.296 115.983 115.700 -0.021 0.000 2.368 31 S HA -0.122 4.388 4.470 0.067 0.000 0.224 31 S C 2.150 176.731 174.600 -0.031 0.000 1.029 31 S CA 0.883 59.080 58.200 -0.004 0.000 0.988 31 S CB -0.091 63.116 63.200 0.011 0.000 0.838 31 S HN 0.062 nan 8.310 nan 0.000 0.462 32 V N 0.939 120.808 119.914 -0.073 0.000 2.343 32 V HA -0.092 4.068 4.120 0.067 0.000 0.247 32 V C 2.022 178.030 176.094 -0.143 0.000 1.051 32 V CA 2.021 64.268 62.300 -0.087 0.000 1.036 32 V CB -0.790 30.974 31.823 -0.099 0.000 0.654 32 V HN 0.601 nan 8.190 nan 0.000 0.451 33 F N 0.957 120.668 119.950 -0.397 0.000 2.186 33 F HA -0.108 4.456 4.527 0.062 0.000 0.299 33 F C 2.295 177.988 175.800 -0.179 0.000 1.090 33 F CA 1.234 59.002 58.000 -0.386 0.000 1.307 33 F CB -0.356 38.260 39.000 -0.640 0.000 1.019 33 F HN 0.091 nan 8.300 nan 0.000 0.489 34 A N 0.385 123.230 122.820 0.043 0.000 1.908 34 A HA -0.217 4.143 4.320 0.067 0.000 0.218 34 A C 2.309 179.856 177.584 -0.062 0.000 1.181 34 A CA 1.816 53.880 52.037 0.045 0.000 0.627 34 A CB -0.655 18.382 19.000 0.063 0.000 0.818 34 A HN 0.411 nan 8.150 nan 0.000 0.445 35 R N -1.125 119.326 120.500 -0.082 0.000 2.115 35 R HA -0.053 4.327 4.340 0.067 0.000 0.226 35 R C 2.230 178.302 176.300 -0.381 0.000 1.100 35 R CA 1.584 57.624 56.100 -0.101 0.000 0.980 35 R CB -0.600 29.733 30.300 0.056 0.000 0.875 35 R HN 0.549 nan 8.270 nan 0.000 0.445 36 T N 1.053 115.341 114.554 -0.444 0.000 2.708 36 T HA -0.149 4.241 4.350 0.067 0.000 0.266 36 T C 1.986 176.480 174.700 -0.344 0.000 1.037 36 T CA 1.507 63.266 62.100 -0.568 0.000 1.146 36 T CB -0.237 68.362 68.868 -0.449 0.000 0.865 36 T HN 0.352 nan 8.240 nan 0.000 0.435 37 A N 1.409 123.985 122.820 -0.407 0.000 1.933 37 A HA 0.181 4.541 4.320 0.067 0.000 0.218 37 A C 2.635 180.050 177.584 -0.281 0.000 1.175 37 A CA 1.778 53.605 52.037 -0.350 0.000 0.628 37 A CB -1.052 17.690 19.000 -0.431 0.000 0.814 37 A HN 0.510 nan 8.150 nan 0.000 0.444 38 A N -1.108 121.580 122.820 -0.219 0.000 1.930 38 A HA -0.023 4.337 4.320 0.067 0.000 0.217 38 A C 2.036 179.479 177.584 -0.234 0.000 1.175 38 A CA 1.474 53.395 52.037 -0.193 0.000 0.627 38 A CB -0.707 18.229 19.000 -0.106 0.000 0.815 38 A HN 0.728 nan 8.150 nan 0.000 0.443 39 F N -0.358 119.345 119.950 -0.411 0.000 2.069 39 F HA -0.185 4.384 4.527 0.072 0.000 0.298 39 F C 1.861 177.403 175.800 -0.429 0.000 1.113 39 F CA 1.954 59.687 58.000 -0.446 0.000 1.214 39 F CB -0.320 38.267 39.000 -0.688 0.000 0.978 39 F HN 0.197 nan 8.300 nan 0.000 0.474 40 F N 0.739 120.440 119.950 -0.417 0.000 2.234 40 F HA -0.040 4.525 4.527 0.064 0.000 0.299 40 F C 2.544 177.887 175.800 -0.762 0.000 1.087 40 F CA 1.041 58.783 58.000 -0.431 0.000 1.340 40 F CB -1.315 37.636 39.000 -0.082 0.000 1.031 40 F HN 0.088 nan 8.300 nan 0.000 0.500 41 A N -0.049 122.244 122.820 -0.879 0.000 2.121 41 A HA -0.129 4.231 4.320 0.067 0.000 0.218 41 A C 2.183 179.505 177.584 -0.436 0.000 1.154 41 A CA 0.988 52.399 52.037 -1.044 0.000 0.679 41 A CB -0.557 18.002 19.000 -0.736 0.000 0.795 41 A HN 0.328 nan 8.150 nan 0.000 0.458 42 R N -0.449 119.820 120.500 -0.385 0.000 2.299 42 R HA 0.047 4.427 4.340 0.067 0.000 0.197 42 R C -0.170 176.007 176.300 -0.205 0.000 0.971 42 R CA 0.214 56.158 56.100 -0.261 0.000 1.030 42 R CB 0.069 30.202 30.300 -0.278 0.000 0.932 42 R HN 0.486 nan 8.270 nan 0.000 0.477 43 Q N 1.551 121.241 119.800 -0.183 0.000 2.259 43 Q HA 0.258 4.638 4.340 0.067 0.000 0.249 43 Q C -2.234 173.851 176.000 0.141 0.000 0.914 43 Q CA -2.582 53.211 55.803 -0.016 0.000 0.904 43 Q CB 0.689 29.493 28.738 0.110 0.000 1.213 43 Q HN 0.018 nan 8.270 nan 0.000 0.428 44 P HA 0.029 nan 4.420 nan 0.000 0.265 44 P C 0.583 178.044 177.300 0.268 0.000 1.193 44 P CA 0.709 63.896 63.100 0.145 0.000 0.765 44 P CB 0.556 32.309 31.700 0.089 0.000 0.823 45 G N 2.206 111.147 108.800 0.236 0.000 2.217 45 G HA2 -0.277 3.723 3.960 0.067 0.000 0.246 45 G HA3 -0.277 3.723 3.960 0.067 0.000 0.246 45 G C -0.064 174.991 174.900 0.257 0.000 0.990 45 G CA -0.226 45.057 45.100 0.304 0.000 0.627 45 G HN 0.559 nan 8.290 nan 0.000 0.522 46 F N 1.825 121.731 119.950 -0.074 0.000 2.543 46 F HA 0.471 5.038 4.527 0.067 0.000 0.375 46 F C 1.305 176.891 175.800 -0.357 0.000 1.075 46 F CA 0.707 58.325 58.000 -0.635 0.000 1.225 46 F CB 1.072 39.742 39.000 -0.551 0.000 1.099 46 F HN -0.059 nan 8.300 nan 0.000 0.561 47 V N 5.583 124.789 119.914 -1.180 0.000 2.602 47 V HA 0.243 4.403 4.120 0.067 0.000 0.235 47 V C 0.198 175.726 176.094 -0.943 0.000 1.087 47 V CA 0.891 62.738 62.300 -0.753 0.000 1.117 47 V CB -0.149 31.407 31.823 -0.445 0.000 0.820 47 V HN 0.827 nan 8.190 nan 0.000 0.490 48 R N 0.547 120.327 120.500 -1.201 0.000 2.728 48 R HA 0.582 4.962 4.340 0.067 0.000 0.274 48 R C -1.296 174.784 176.300 -0.366 0.000 1.030 48 R CA -0.694 55.015 56.100 -0.652 0.000 0.876 48 R CB 1.580 31.719 30.300 -0.267 0.000 1.259 48 R HN 0.525 nan 8.270 nan 0.000 0.468 49 H N -1.119 117.955 119.070 0.005 0.000 3.016 49 H HA 0.648 5.245 4.556 0.067 0.000 0.362 49 H C -1.736 173.680 175.328 0.146 0.000 1.233 49 H CA -0.652 55.480 56.048 0.141 0.000 1.124 49 H CB 2.907 32.888 29.762 0.365 0.000 1.850 49 H HN 0.713 nan 8.280 nan 0.000 0.549 50 T N 3.293 117.800 114.554 -0.077 0.000 2.937 50 T HA 0.281 4.672 4.350 0.067 0.000 0.297 50 T C -1.262 173.496 174.700 0.096 0.000 0.991 50 T CA -0.659 61.351 62.100 -0.151 0.000 0.990 50 T CB 1.176 70.005 68.868 -0.065 0.000 0.991 50 T HN 0.606 nan 8.240 nan 0.000 0.440 51 L N 4.804 126.083 121.223 0.094 0.000 2.265 51 L HA 0.623 5.004 4.340 0.067 0.000 0.288 51 L C -1.188 175.742 176.870 0.101 0.000 1.058 51 L CA -0.300 54.605 54.840 0.109 0.000 0.809 51 L CB 0.171 42.237 42.059 0.011 0.000 1.179 51 L HN 0.583 nan 8.230 nan 0.000 0.429 52 L N 5.439 126.730 121.223 0.112 0.000 2.325 52 L HA 0.627 5.007 4.340 0.067 0.000 0.278 52 L C -0.081 176.783 176.870 -0.009 0.000 1.023 52 L CA -0.671 54.198 54.840 0.048 0.000 0.811 52 L CB 1.643 43.714 42.059 0.019 0.000 1.249 52 L HN 0.588 nan 8.230 nan 0.000 0.431 53 R N 2.025 122.427 120.500 -0.163 0.000 2.494 53 R HA 0.273 4.653 4.340 0.067 0.000 0.305 53 R C -0.567 175.563 176.300 -0.285 0.000 0.959 53 R CA -0.660 55.152 56.100 -0.481 0.000 0.864 53 R CB 1.594 31.536 30.300 -0.597 0.000 1.159 53 R HN 0.644 nan 8.270 nan 0.000 0.446 54 E N 3.509 123.541 120.200 -0.280 0.000 2.366 54 E HA -0.008 4.382 4.350 0.067 0.000 0.266 54 E C -0.457 176.059 176.600 -0.140 0.000 1.015 54 E CA -0.037 56.268 56.400 -0.158 0.000 0.906 54 E CB 0.623 30.250 29.700 -0.120 0.000 0.979 54 E HN 0.375 nan 8.360 nan 0.000 0.443 55 R N 3.590 124.033 120.500 -0.096 0.000 2.585 55 R HA -0.073 4.307 4.340 0.067 0.000 0.275 55 R C -0.056 176.206 176.300 -0.064 0.000 1.018 55 R CA 0.443 56.500 56.100 -0.073 0.000 1.072 55 R CB 0.272 30.540 30.300 -0.052 0.000 0.953 55 R HN 0.725 nan 8.270 nan 0.000 0.419 56 D N 0.088 120.454 120.400 -0.056 0.000 2.978 56 D HA -0.182 4.498 4.640 0.067 0.000 0.205 56 D C -0.536 175.737 176.300 -0.046 0.000 1.093 56 D CA 1.573 55.548 54.000 -0.043 0.000 1.006 56 D CB -0.369 40.411 40.800 -0.034 0.000 1.116 56 D HN 0.510 nan 8.370 nan 0.000 0.419 57 K N -0.240 120.120 120.400 -0.066 0.000 2.221 57 K HA 0.355 4.715 4.320 0.067 0.000 0.243 57 K C 0.755 177.304 176.600 -0.085 0.000 0.968 57 K CA -0.643 55.604 56.287 -0.067 0.000 0.846 57 K CB 1.966 34.424 32.500 -0.070 0.000 1.141 57 K HN -0.213 nan 8.250 nan 0.000 0.434 58 D N 0.080 120.447 120.400 -0.056 0.000 2.379 58 D HA -0.066 4.614 4.640 0.067 0.000 0.218 58 D C 0.646 176.945 176.300 -0.002 0.000 1.006 58 D CA 0.745 54.726 54.000 -0.032 0.000 0.893 58 D CB 0.411 41.209 40.800 -0.004 0.000 1.019 58 D HN 0.586 nan 8.370 nan 0.000 0.503 59 N N -0.512 118.187 118.700 -0.002 0.000 2.238 59 N HA 0.050 4.830 4.740 0.067 0.000 0.235 59 N C -0.870 174.681 175.510 0.069 0.000 1.209 59 N CA -0.213 52.873 53.050 0.059 0.000 0.879 59 N CB 0.422 38.921 38.487 0.020 0.000 1.136 59 N HN -0.073 nan 8.380 nan 0.000 0.517 60 S N 0.437 116.119 115.700 -0.030 0.000 2.474 60 S HA 0.538 5.048 4.470 0.067 0.000 0.321 60 S C -1.622 172.913 174.600 -0.108 0.000 1.080 60 S CA -0.409 57.785 58.200 -0.011 0.000 1.106 60 S CB 0.193 63.366 63.200 -0.045 0.000 0.984 60 S HN 0.207 nan 8.310 nan 0.000 0.464 61 Y N 2.275 122.591 120.300 0.027 0.000 2.536 61 Y HA 0.666 5.258 4.550 0.070 0.000 0.347 61 Y C -0.232 175.782 175.900 0.190 0.000 1.000 61 Y CA -0.907 57.252 58.100 0.098 0.000 1.051 61 Y CB 2.072 40.599 38.460 0.112 0.000 1.259 61 Y HN 0.360 nan 8.280 nan 0.000 0.468 62 V N 2.366 122.457 119.914 0.295 0.000 2.577 62 V HA 0.368 4.528 4.120 0.067 0.000 0.303 62 V C -1.033 175.209 176.094 0.247 0.000 1.042 62 V CA -0.994 61.443 62.300 0.228 0.000 0.872 62 V CB 1.892 33.764 31.823 0.081 0.000 0.998 62 V HN 0.765 nan 8.190 nan 0.000 0.423 63 N N 4.174 123.062 118.700 0.313 0.000 2.399 63 N HA 0.590 5.370 4.740 0.067 0.000 0.295 63 N C -1.164 174.497 175.510 0.252 0.000 1.048 63 N CA -0.530 52.717 53.050 0.328 0.000 0.886 63 N CB 1.138 39.958 38.487 0.554 0.000 1.185 63 N HN 0.495 nan 8.380 nan 0.000 0.487 64 I N 2.163 122.873 120.570 0.234 0.000 2.382 64 I HA 0.520 4.730 4.170 0.067 0.000 0.286 64 I C -0.483 175.773 176.117 0.231 0.000 1.002 64 I CA -0.848 60.547 61.300 0.157 0.000 1.135 64 I CB 0.681 38.712 38.000 0.052 0.000 1.288 64 I HN 0.564 nan 8.210 nan 0.000 0.448 65 A N 6.819 129.794 122.820 0.259 0.000 2.343 65 A HA 0.764 5.124 4.320 0.067 0.000 0.308 65 A C -0.767 176.873 177.584 0.094 0.000 1.092 65 A CA -0.512 51.661 52.037 0.228 0.000 0.751 65 A CB 1.535 20.799 19.000 0.439 0.000 1.203 65 A HN 0.396 nan 8.150 nan 0.000 0.452 66 V N 1.864 121.640 119.914 -0.231 0.000 2.435 66 V HA 0.532 4.692 4.120 0.067 0.000 0.290 66 V C -0.829 174.959 176.094 -0.509 0.000 1.030 66 V CA -0.273 61.892 62.300 -0.226 0.000 0.881 66 V CB 0.906 32.599 31.823 -0.216 0.000 0.983 66 V HN 0.906 nan 8.190 nan 0.000 0.445 67 W N 1.584 122.850 121.300 -0.057 0.000 2.844 67 W HA 0.486 5.185 4.660 0.065 0.000 0.340 67 W C 1.522 178.043 176.519 0.004 0.000 1.093 67 W CA -0.396 56.947 57.345 -0.003 0.000 1.212 67 W CB 1.838 31.359 29.460 0.102 0.000 1.422 67 W HN 0.723 nan 8.180 nan 0.000 0.515 68 T N -2.161 112.537 114.554 0.240 0.000 2.803 68 T HA -0.118 4.272 4.350 0.067 0.000 0.269 68 T C 0.003 174.798 174.700 0.158 0.000 1.052 68 T CA 1.889 64.076 62.100 0.145 0.000 1.136 68 T CB -0.409 68.531 68.868 0.121 0.000 0.864 68 T HN 0.519 nan 8.240 nan 0.000 0.467 69 D N -2.716 117.815 120.400 0.217 0.000 2.671 69 D HA 0.203 4.883 4.640 0.067 0.000 0.273 69 D C 0.585 177.022 176.300 0.228 0.000 1.264 69 D CA -0.805 53.306 54.000 0.185 0.000 0.788 69 D CB 0.123 41.003 40.800 0.134 0.000 1.324 69 D HN 0.040 nan 8.370 nan 0.000 0.424 70 H N -0.296 118.828 119.070 0.090 0.000 2.353 70 H HA -0.142 4.453 4.556 0.066 0.000 0.300 70 H C 0.392 175.769 175.328 0.083 0.000 1.090 70 H CA 1.742 57.845 56.048 0.091 0.000 1.327 70 H CB 0.349 30.147 29.762 0.060 0.000 1.383 70 H HN 0.403 nan 8.280 nan 0.000 0.508 71 D N 0.505 120.878 120.400 -0.045 0.000 2.123 71 D HA -0.118 4.562 4.640 0.067 0.000 0.196 71 D C 2.246 178.472 176.300 -0.124 0.000 0.992 71 D CA 1.230 55.148 54.000 -0.137 0.000 0.833 71 D CB -0.460 40.311 40.800 -0.048 0.000 0.954 71 D HN 0.502 nan 8.370 nan 0.000 0.455 72 A N 0.244 123.055 122.820 -0.016 0.000 1.930 72 A HA -0.148 4.212 4.320 0.067 0.000 0.217 72 A C 2.084 179.518 177.584 -0.249 0.000 1.175 72 A CA 0.968 53.010 52.037 0.009 0.000 0.627 72 A CB -0.891 18.244 19.000 0.225 0.000 0.815 72 A HN 0.278 nan 8.150 nan 0.000 0.443 73 F N 0.628 120.262 119.950 -0.527 0.000 2.102 73 F HA -0.121 4.445 4.527 0.066 0.000 0.298 73 F C 2.329 177.666 175.800 -0.772 0.000 1.105 73 F CA 1.826 59.163 58.000 -1.105 0.000 1.239 73 F CB -0.296 38.212 39.000 -0.820 0.000 0.991 73 F HN 0.084 nan 8.300 nan 0.000 0.474 74 R N 0.023 120.100 120.500 -0.704 0.000 2.096 74 R HA -0.148 4.232 4.340 0.067 0.000 0.235 74 R C 2.543 178.550 176.300 -0.488 0.000 1.127 74 R CA 1.391 57.089 56.100 -0.670 0.000 0.968 74 R CB -0.492 29.523 30.300 -0.474 0.000 0.861 74 R HN 0.315 nan 8.270 nan 0.000 0.440 75 R N 0.726 121.007 120.500 -0.364 0.000 2.091 75 R HA -0.144 4.236 4.340 0.067 0.000 0.238 75 R C 2.112 178.276 176.300 -0.227 0.000 1.136 75 R CA 1.649 57.611 56.100 -0.230 0.000 0.959 75 R CB -0.240 29.973 30.300 -0.144 0.000 0.856 75 R HN 0.210 nan 8.270 nan 0.000 0.437 76 A N 1.170 123.786 122.820 -0.339 0.000 1.902 76 A HA -0.133 4.227 4.320 0.067 0.000 0.217 76 A C 2.239 179.741 177.584 -0.137 0.000 1.181 76 A CA 1.240 53.152 52.037 -0.207 0.000 0.623 76 A CB -0.552 18.274 19.000 -0.290 0.000 0.818 76 A HN 0.359 nan 8.150 nan 0.000 0.443 77 L N -1.024 119.959 121.223 -0.400 0.000 2.191 77 L HA -0.147 4.233 4.340 0.067 0.000 0.212 77 L C 2.736 179.583 176.870 -0.038 0.000 1.103 77 L CA 0.916 55.555 54.840 -0.335 0.000 0.769 77 L CB -0.352 41.367 42.059 -0.566 0.000 0.908 77 L HN 0.445 nan 8.230 nan 0.000 0.438 78 A N -1.666 121.095 122.820 -0.098 0.000 2.251 78 A HA 0.024 4.384 4.320 0.067 0.000 0.209 78 A C 0.855 178.457 177.584 0.031 0.000 1.187 78 A CA -0.017 52.003 52.037 -0.028 0.000 0.823 78 A CB -0.093 18.860 19.000 -0.079 0.000 0.846 78 A HN 0.223 nan 8.150 nan 0.000 0.486 79 Q N 0.099 119.949 119.800 0.083 0.000 2.311 79 Q HA 0.116 4.496 4.340 0.067 0.000 0.272 79 Q C -1.666 174.414 176.000 0.132 0.000 1.012 79 Q CA -1.638 54.252 55.803 0.146 0.000 0.891 79 Q CB 0.503 29.428 28.738 0.312 0.000 1.201 79 Q HN 0.178 nan 8.270 nan 0.000 0.391 80 P HA -0.135 nan 4.420 nan 0.000 0.218 80 P C 1.083 178.356 177.300 -0.045 0.000 1.148 80 P CA 1.439 64.543 63.100 0.007 0.000 0.822 80 P CB 0.202 31.904 31.700 0.002 0.000 0.784 81 G N -1.243 107.561 108.800 0.007 0.000 2.498 81 G HA2 -0.268 3.733 3.960 0.067 0.000 0.219 81 G HA3 -0.268 3.733 3.960 0.067 0.000 0.219 81 G C 1.224 175.702 174.900 -0.703 0.000 1.119 81 G CA 0.003 45.014 45.100 -0.148 0.000 0.766 81 G HN 0.184 nan 8.290 nan 0.000 0.552 82 F N 0.944 120.392 119.950 -0.837 0.000 2.325 82 F HA 0.099 4.670 4.527 0.074 0.000 0.299 82 F C 2.132 177.666 175.800 -0.443 0.000 1.090 82 F CA 0.147 57.618 58.000 -0.882 0.000 1.392 82 F CB -0.366 38.401 39.000 -0.389 0.000 1.053 82 F HN 0.107 nan 8.300 nan 0.000 0.521 83 L N 1.709 122.667 121.223 -0.441 0.000 1.997 83 L HA -0.151 4.229 4.340 0.067 0.000 0.216 83 L C -0.747 175.839 176.870 -0.472 0.000 1.074 83 L CA 2.413 56.981 54.840 -0.454 0.000 0.763 83 L CB -1.990 39.910 42.059 -0.266 0.000 0.890 83 L HN -0.006 nan 8.230 nan 0.000 0.434 84 P HA -0.135 nan 4.420 nan 0.000 0.218 84 P C 1.262 178.269 177.300 -0.488 0.000 1.149 84 P CA 1.550 64.370 63.100 -0.467 0.000 0.817 84 P CB -0.260 31.117 31.700 -0.539 0.000 0.785 85 H N -0.477 118.373 119.070 -0.367 0.000 2.333 85 H HA 0.080 4.676 4.556 0.067 0.000 0.302 85 H C 2.005 177.151 175.328 -0.304 0.000 1.075 85 H CA 1.553 57.430 56.048 -0.285 0.000 1.348 85 H CB -0.984 28.648 29.762 -0.216 0.000 1.393 85 H HN 0.060 nan 8.280 nan 0.000 0.509 86 A N 0.857 123.335 122.820 -0.571 0.000 1.908 86 A HA -0.177 4.184 4.320 0.067 0.000 0.218 86 A C 2.621 180.065 177.584 -0.233 0.000 1.181 86 A CA 2.279 53.975 52.037 -0.568 0.000 0.627 86 A CB -0.967 17.360 19.000 -1.122 0.000 0.818 86 A HN 0.410 nan 8.150 nan 0.000 0.445 87 T N 0.233 114.635 114.554 -0.253 0.000 2.708 87 T HA 0.006 4.396 4.350 0.067 0.000 0.266 87 T C 2.230 176.886 174.700 -0.073 0.000 1.037 87 T CA 1.584 63.599 62.100 -0.143 0.000 1.146 87 T CB -0.459 68.312 68.868 -0.161 0.000 0.865 87 T HN 0.600 nan 8.240 nan 0.000 0.435 88 A N 1.051 123.819 122.820 -0.087 0.000 1.933 88 A HA 0.051 4.411 4.320 0.067 0.000 0.218 88 A C 2.305 179.910 177.584 0.034 0.000 1.175 88 A CA 1.099 53.116 52.037 -0.033 0.000 0.628 88 A CB -0.804 18.162 19.000 -0.057 0.000 0.814 88 A HN 0.458 nan 8.150 nan 0.000 0.444 89 L N -1.350 119.906 121.223 0.055 0.000 2.056 89 L HA -0.142 4.238 4.340 0.067 0.000 0.207 89 L C 2.750 179.762 176.870 0.237 0.000 1.078 89 L CA 1.570 56.511 54.840 0.167 0.000 0.749 89 L CB -0.331 41.869 42.059 0.235 0.000 0.901 89 L HN 0.321 nan 8.230 nan 0.000 0.433 90 R N 0.627 121.225 120.500 0.164 0.000 2.148 90 R HA -0.057 4.324 4.340 0.067 0.000 0.227 90 R C 2.079 178.448 176.300 0.114 0.000 1.103 90 R CA 1.354 57.547 56.100 0.154 0.000 0.983 90 R CB -0.548 29.809 30.300 0.096 0.000 0.874 90 R HN 0.302 nan 8.270 nan 0.000 0.451 91 A N -0.307 122.565 122.820 0.087 0.000 2.067 91 A HA -0.012 4.348 4.320 0.067 0.000 0.219 91 A C 1.859 179.519 177.584 0.127 0.000 1.158 91 A CA 1.170 53.252 52.037 0.076 0.000 0.661 91 A CB -0.211 18.818 19.000 0.049 0.000 0.801 91 A HN 0.361 nan 8.150 nan 0.000 0.452 92 L N -1.094 120.236 121.223 0.179 0.000 2.672 92 L HA 0.180 4.561 4.340 0.067 0.000 0.236 92 L C 0.639 177.656 176.870 0.245 0.000 1.092 92 L CA 0.541 55.520 54.840 0.231 0.000 0.887 92 L CB 0.338 42.560 42.059 0.272 0.000 1.168 92 L HN 0.453 nan 8.230 nan 0.000 0.502 93 S N -1.477 114.377 115.700 0.257 0.000 2.615 93 S HA 0.630 5.140 4.470 0.067 0.000 0.269 93 S C -0.457 174.307 174.600 0.274 0.000 1.161 93 S CA -0.583 57.773 58.200 0.259 0.000 0.817 93 S CB 1.943 65.328 63.200 0.307 0.000 1.131 93 S HN 0.044 nan 8.310 nan 0.000 0.467 94 T N -0.951 113.754 114.554 0.251 0.000 2.932 94 T HA 0.896 5.287 4.350 0.067 0.000 0.289 94 T C -0.290 174.549 174.700 0.231 0.000 1.039 94 T CA -0.529 61.702 62.100 0.217 0.000 1.024 94 T CB 1.330 70.271 68.868 0.122 0.000 1.090 94 T HN 1.578 nan 8.240 nan 0.000 0.496 95 S N 0.077 115.872 115.700 0.158 0.000 2.546 95 S HA 0.668 5.179 4.470 0.067 0.000 0.274 95 S C -1.410 173.185 174.600 -0.009 0.000 1.121 95 S CA -1.045 57.158 58.200 0.006 0.000 0.887 95 S CB 1.916 65.035 63.200 -0.135 0.000 1.094 95 S HN 0.829 nan 8.310 nan 0.000 0.474 96 E N 1.971 122.101 120.200 -0.115 0.000 2.210 96 E HA 0.493 4.884 4.350 0.067 0.000 0.266 96 E C -0.931 175.533 176.600 -0.226 0.000 0.883 96 E CA -0.825 55.433 56.400 -0.236 0.000 0.761 96 E CB 1.423 31.040 29.700 -0.138 0.000 1.156 96 E HN 0.832 nan 8.360 nan 0.000 0.412 97 H N 0.266 119.284 119.070 -0.087 0.000 3.008 97 H HA 0.823 5.417 4.556 0.064 0.000 0.354 97 H C -0.607 174.659 175.328 -0.104 0.000 1.252 97 H CA -1.369 54.552 56.048 -0.212 0.000 1.117 97 H CB 2.053 31.621 29.762 -0.324 0.000 1.857 97 H HN 0.643 nan 8.280 nan 0.000 0.547 98 G N 0.311 109.091 108.800 -0.033 0.000 2.698 98 G HA2 0.412 4.412 3.960 0.067 0.000 0.293 98 G HA3 0.412 4.412 3.960 0.067 0.000 0.293 98 G C -2.168 172.773 174.900 0.070 0.000 1.437 98 G CA -0.820 44.300 45.100 0.032 0.000 0.852 98 G HN 0.497 nan 8.290 nan 0.000 0.499 99 L N 0.278 121.479 121.223 -0.037 0.000 2.317 99 L HA 0.893 5.273 4.340 0.067 0.000 0.281 99 L C -1.328 175.363 176.870 -0.299 0.000 1.024 99 L CA -0.732 54.115 54.840 0.011 0.000 0.810 99 L CB 0.964 42.995 42.059 -0.047 0.000 1.240 99 L HN 0.398 nan 8.230 nan 0.000 0.427 100 F N 1.325 121.253 119.950 -0.036 0.000 2.603 100 F HA 0.688 5.255 4.527 0.066 0.000 0.317 100 F C 0.175 175.955 175.800 -0.033 0.000 1.066 100 F CA -0.596 57.383 58.000 -0.035 0.000 0.941 100 F CB 2.425 41.407 39.000 -0.030 0.000 1.291 100 F HN 0.307 nan 8.300 nan 0.000 0.472 101 T N 0.977 115.626 114.554 0.158 0.000 2.885 101 T HA 0.698 5.088 4.350 0.067 0.000 0.285 101 T C -0.456 174.300 174.700 0.094 0.000 1.019 101 T CA -0.725 61.429 62.100 0.090 0.000 1.010 101 T CB 1.681 70.570 68.868 0.036 0.000 1.022 101 T HN 0.743 nan 8.240 nan 0.000 0.466 102 A N 2.225 125.080 122.820 0.058 0.000 2.440 102 A HA 0.466 4.826 4.320 0.067 0.000 0.251 102 A C 1.134 178.735 177.584 0.029 0.000 1.089 102 A CA -0.301 51.758 52.037 0.037 0.000 0.779 102 A CB 0.312 19.323 19.000 0.018 0.000 1.022 102 A HN 0.748 nan 8.150 nan 0.000 0.492 103 R N 0.492 121.007 120.500 0.025 0.000 2.194 103 R HA 0.172 4.553 4.340 0.067 0.000 0.194 103 R C -0.040 176.265 176.300 0.009 0.000 0.985 103 R CA 0.891 57.002 56.100 0.018 0.000 1.104 103 R CB 0.051 30.365 30.300 0.023 0.000 1.092 103 R HN 0.883 nan 8.270 nan 0.000 0.555 104 Q N -0.038 119.764 119.800 0.003 0.000 2.345 104 Q HA 0.466 4.846 4.340 0.067 0.000 0.275 104 Q C -1.321 174.674 176.000 -0.009 0.000 1.063 104 Q CA -0.409 55.392 55.803 -0.003 0.000 0.819 104 Q CB 3.195 31.930 28.738 -0.004 0.000 1.356 104 Q HN -0.131 nan 8.270 nan 0.000 0.418 105 T N 1.544 116.092 114.554 -0.010 0.000 2.933 105 T HA 0.632 5.022 4.350 0.067 0.000 0.305 105 T C -1.098 173.594 174.700 -0.013 0.000 1.092 105 T CA -0.607 61.484 62.100 -0.014 0.000 1.008 105 T CB 1.017 69.876 68.868 -0.015 0.000 1.102 105 T HN 0.340 nan 8.240 nan 0.000 0.469 106 L N 3.195 124.409 121.223 -0.015 0.000 2.401 106 L HA 0.594 4.974 4.340 0.067 0.000 0.266 106 L C -1.859 175.001 176.870 -0.016 0.000 0.991 106 L CA -2.030 52.801 54.840 -0.014 0.000 0.818 106 L CB 1.953 44.004 42.059 -0.013 0.000 1.321 106 L HN 0.498 nan 8.230 nan 0.000 0.413 107 P HA 0.215 nan 4.420 nan 0.000 0.272 107 P C -0.946 176.348 177.300 -0.011 0.000 1.230 107 P CA -0.294 62.798 63.100 -0.012 0.000 0.788 107 P CB 1.514 33.207 31.700 -0.011 0.000 0.949 108 E N 0.000 120.194 120.200 -0.009 0.000 2.725 108 E HA 0.000 4.390 4.350 0.067 0.000 0.291 108 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 108 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 108 E HN 0.000 nan 8.360 nan 0.000 0.440