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 1zxk_1_B DATA FIRST_RESID 1 DATA SEQUENCE SWVWNQMFVL EEFSGPEPIL VGRLHTDLDX XXXKIKYILS GDGAGTIFQI DATA SEQUENCE NDITGDIHAI KRLDREEKAE YTLTAQAVDF ETNKPLEPPS EFIIKVQD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.445 174.600 -0.258 0.000 1.055 1 S CA 0.000 58.081 58.200 -0.198 0.000 1.107 1 S CB 0.000 63.177 63.200 -0.038 0.000 0.593 2 W N 1.069 122.295 121.300 -0.123 0.000 2.193 2 W HA 0.470 5.122 4.660 -0.012 0.000 0.338 2 W C 0.014 176.254 176.519 -0.466 0.000 1.310 2 W CA -0.336 56.774 57.345 -0.390 0.000 1.243 2 W CB 0.544 29.713 29.460 -0.485 0.000 1.165 2 W HN 0.519 nan 8.180 nan 0.000 0.566 3 V N 4.187 123.924 119.914 -0.296 0.000 2.328 3 V HA 0.113 4.223 4.120 -0.017 0.000 0.278 3 V C -0.535 175.398 176.094 -0.268 0.000 1.021 3 V CA -0.604 61.584 62.300 -0.187 0.000 0.838 3 V CB 0.325 32.104 31.823 -0.074 0.000 0.999 3 V HN 0.804 nan 8.190 nan 0.000 0.447 4 W N 2.212 123.598 121.300 0.144 0.000 2.975 4 W HA 0.156 4.810 4.660 -0.011 0.000 0.316 4 W C 1.549 178.114 176.519 0.078 0.000 1.131 4 W CA -0.433 56.974 57.345 0.103 0.000 1.624 4 W CB 0.331 29.830 29.460 0.065 0.000 1.038 4 W HN 0.651 nan 8.180 nan 0.000 0.571 5 N N 1.883 120.737 118.700 0.257 0.000 2.878 5 N HA 0.026 4.756 4.740 -0.017 0.000 0.282 5 N C -0.464 175.156 175.510 0.183 0.000 1.284 5 N CA 0.426 53.595 53.050 0.198 0.000 1.053 5 N CB -0.424 38.177 38.487 0.190 0.000 1.382 5 N HN 0.288 nan 8.380 nan 0.000 0.529 6 Q N 0.290 120.179 119.800 0.147 0.000 2.389 6 Q HA 0.554 4.884 4.340 -0.017 0.000 0.277 6 Q C -0.889 175.124 176.000 0.020 0.000 1.082 6 Q CA -0.555 55.266 55.803 0.029 0.000 0.810 6 Q CB 2.587 31.290 28.738 -0.058 0.000 1.374 6 Q HN 0.267 nan 8.270 nan 0.000 0.422 7 M N 1.826 121.359 119.600 -0.112 0.000 2.393 7 M HA 0.515 4.986 4.480 -0.017 0.000 0.299 7 M C -1.426 174.753 176.300 -0.202 0.000 1.103 7 M CA -0.482 54.800 55.300 -0.031 0.000 0.910 7 M CB 1.786 34.392 32.600 0.010 0.000 1.659 7 M HN 0.449 nan 8.290 nan 0.000 0.445 8 F N 1.440 121.428 119.950 0.064 0.000 2.450 8 F HA 0.734 5.250 4.527 -0.019 0.000 0.332 8 F C -0.200 175.650 175.800 0.082 0.000 1.093 8 F CA -0.796 57.248 58.000 0.074 0.000 1.003 8 F CB 1.642 40.685 39.000 0.073 0.000 1.151 8 F HN 0.147 nan 8.300 nan 0.000 0.474 9 V N 4.157 124.223 119.914 0.254 0.000 2.638 9 V HA 0.367 4.477 4.120 -0.017 0.000 0.306 9 V C -0.427 175.797 176.094 0.216 0.000 1.052 9 V CA -0.968 61.465 62.300 0.222 0.000 0.885 9 V CB 2.009 33.968 31.823 0.226 0.000 0.999 9 V HN 0.501 nan 8.190 nan 0.000 0.424 10 L N 3.479 124.829 121.223 0.210 0.000 2.283 10 L HA 0.319 4.649 4.340 -0.017 0.000 0.287 10 L C 1.709 178.614 176.870 0.058 0.000 1.073 10 L CA 0.124 55.046 54.840 0.136 0.000 0.822 10 L CB 0.658 42.840 42.059 0.205 0.000 1.186 10 L HN 0.886 nan 8.230 nan 0.000 0.436 11 E N 2.158 122.369 120.200 0.018 0.000 2.070 11 E HA -0.312 4.028 4.350 -0.017 0.000 0.197 11 E C 1.546 178.094 176.600 -0.087 0.000 1.004 11 E CA 1.807 58.205 56.400 -0.004 0.000 0.805 11 E CB 0.266 29.969 29.700 0.004 0.000 0.744 11 E HN 0.735 nan 8.360 nan 0.000 0.451 12 E N 0.085 120.137 120.200 -0.247 0.000 2.171 12 E HA -0.185 4.155 4.350 -0.017 0.000 0.197 12 E C 1.430 177.837 176.600 -0.321 0.000 0.997 12 E CA 1.525 57.691 56.400 -0.389 0.000 0.810 12 E CB -0.420 28.877 29.700 -0.672 0.000 0.738 12 E HN 0.507 nan 8.360 nan 0.000 0.467 13 F N -0.026 119.948 119.950 0.039 0.000 2.765 13 F HA 0.167 4.687 4.527 -0.012 0.000 0.302 13 F C 1.176 176.997 175.800 0.035 0.000 1.111 13 F CA -0.180 57.842 58.000 0.036 0.000 1.359 13 F CB 0.078 39.101 39.000 0.039 0.000 1.097 13 F HN -0.106 nan 8.300 nan 0.000 0.577 14 S N -0.101 115.680 115.700 0.135 0.000 2.645 14 S HA 0.822 5.282 4.470 -0.017 0.000 0.266 14 S C 0.259 174.891 174.600 0.055 0.000 1.258 14 S CA 0.120 58.372 58.200 0.086 0.000 0.990 14 S CB 1.585 64.811 63.200 0.045 0.000 0.967 14 S HN 0.386 nan 8.310 nan 0.000 0.556 15 G N 0.112 108.930 108.800 0.030 0.000 2.351 15 G HA2 0.321 4.271 3.960 -0.017 0.000 0.279 15 G HA3 0.321 4.271 3.960 -0.017 0.000 0.279 15 G C -2.915 171.989 174.900 0.008 0.000 1.297 15 G CA -0.266 44.844 45.100 0.017 0.000 0.886 15 G HN 0.447 nan 8.290 nan 0.000 0.493 16 P HA 0.090 nan 4.420 nan 0.000 0.218 16 P C 0.445 177.748 177.300 0.006 0.000 1.149 16 P CA 0.885 63.985 63.100 0.000 0.000 0.817 16 P CB 0.121 31.822 31.700 0.001 0.000 0.785 17 E N 0.815 121.027 120.200 0.019 0.000 2.257 17 E HA 0.138 4.479 4.350 -0.017 0.000 0.278 17 E C -2.170 174.456 176.600 0.044 0.000 1.049 17 E CA -1.969 54.445 56.400 0.025 0.000 0.876 17 E CB -0.071 29.647 29.700 0.031 0.000 1.035 17 E HN 0.185 nan 8.360 nan 0.000 0.419 18 P HA 0.047 nan 4.420 nan 0.000 0.271 18 P C -0.678 176.745 177.300 0.204 0.000 1.216 18 P CA 0.076 63.234 63.100 0.098 0.000 0.771 18 P CB 0.321 32.022 31.700 0.002 0.000 0.864 19 I N 0.082 120.791 120.570 0.231 0.000 2.509 19 I HA 0.488 4.648 4.170 -0.017 0.000 0.293 19 I C -0.514 175.668 176.117 0.109 0.000 1.020 19 I CA -1.636 59.780 61.300 0.192 0.000 1.088 19 I CB 1.630 39.715 38.000 0.141 0.000 1.267 19 I HN 0.037 nan 8.210 nan 0.000 0.430 20 L N 5.823 127.006 121.223 -0.065 0.000 2.455 20 L HA 0.163 4.493 4.340 -0.017 0.000 0.272 20 L C 0.413 177.203 176.870 -0.133 0.000 1.174 20 L CA 0.627 55.248 54.840 -0.364 0.000 0.869 20 L CB 1.396 43.283 42.059 -0.287 0.000 1.130 20 L HN 0.693 nan 8.230 nan 0.000 0.474 21 V N 4.113 123.948 119.914 -0.131 0.000 2.788 21 V HA 0.572 4.682 4.120 -0.017 0.000 0.241 21 V C 1.000 177.065 176.094 -0.047 0.000 1.083 21 V CA 0.896 63.184 62.300 -0.019 0.000 1.103 21 V CB -0.050 31.786 31.823 0.021 0.000 0.800 21 V HN 1.027 nan 8.190 nan 0.000 0.476 22 G N -0.265 108.473 108.800 -0.104 0.000 2.325 22 G HA2 0.503 4.453 3.960 -0.017 0.000 0.295 22 G HA3 0.503 4.453 3.960 -0.017 0.000 0.295 22 G C -1.509 173.298 174.900 -0.155 0.000 1.274 22 G CA -0.529 44.504 45.100 -0.111 0.000 0.857 22 G HN 0.209 nan 8.290 nan 0.000 0.499 23 R N -0.252 120.134 120.500 -0.191 0.000 2.522 23 R HA 0.493 4.823 4.340 -0.017 0.000 0.273 23 R C -1.255 174.869 176.300 -0.293 0.000 1.133 23 R CA -0.771 55.194 56.100 -0.225 0.000 0.969 23 R CB 1.221 31.402 30.300 -0.199 0.000 1.235 23 R HN 0.514 nan 8.270 nan 0.000 0.433 24 L N 3.885 124.881 121.223 -0.380 0.000 2.380 24 L HA 0.375 4.705 4.340 -0.017 0.000 0.273 24 L C -0.329 176.230 176.870 -0.518 0.000 1.138 24 L CA -0.226 54.358 54.840 -0.426 0.000 0.832 24 L CB 0.770 42.615 42.059 -0.357 0.000 1.124 24 L HN 0.683 nan 8.230 nan 0.000 0.454 25 H N 0.904 119.789 119.070 -0.310 0.000 3.086 25 H HA 0.388 4.939 4.556 -0.008 0.000 0.353 25 H C -1.275 174.091 175.328 0.063 0.000 1.134 25 H CA -0.399 55.568 56.048 -0.134 0.000 1.248 25 H CB 1.768 31.444 29.762 -0.144 0.000 1.878 25 H HN 0.513 nan 8.280 nan 0.000 0.527 26 T N 3.267 117.636 114.554 -0.308 0.000 2.855 26 T HA 0.161 4.501 4.350 -0.017 0.000 0.281 26 T C -0.365 174.040 174.700 -0.492 0.000 1.007 26 T CA -0.778 61.169 62.100 -0.254 0.000 1.009 26 T CB 0.825 69.629 68.868 -0.105 0.000 0.983 26 T HN 0.663 nan 8.240 nan 0.000 0.455 27 D N 2.605 122.878 120.400 -0.213 0.000 3.032 27 D HA 0.209 4.839 4.640 -0.017 0.000 0.241 27 D C -0.066 176.190 176.300 -0.074 0.000 1.196 27 D CA -0.115 53.820 54.000 -0.108 0.000 0.927 27 D CB -0.533 40.265 40.800 -0.005 0.000 1.129 27 D HN 0.258 nan 8.370 nan 0.000 0.458 28 L N -0.062 121.100 121.223 -0.102 0.000 2.322 28 L HA 0.486 4.816 4.340 -0.017 0.000 0.269 28 L C 0.157 177.008 176.870 -0.032 0.000 1.012 28 L CA -1.101 53.706 54.840 -0.055 0.000 0.815 28 L CB 1.673 43.695 42.059 -0.062 0.000 1.295 28 L HN -0.060 nan 8.230 nan 0.000 0.438 35 I N 3.429 124.053 120.570 0.091 0.000 2.371 35 I HA 0.265 4.425 4.170 -0.017 0.000 0.290 35 I C -0.306 175.568 176.117 -0.406 0.000 1.028 35 I CA -0.464 60.696 61.300 -0.234 0.000 1.345 35 I CB 1.387 39.146 38.000 -0.402 0.000 1.407 35 I HN 0.131 nan 8.210 nan 0.000 0.501 36 K N 6.870 126.770 120.400 -0.832 0.000 2.234 36 K HA 0.347 4.657 4.320 -0.017 0.000 0.277 36 K C -1.456 174.771 176.600 -0.621 0.000 1.038 36 K CA -0.470 55.214 56.287 -1.006 0.000 0.888 36 K CB 0.659 32.235 32.500 -1.540 0.000 1.091 36 K HN 0.379 nan 8.250 nan 0.000 0.467 37 Y N 4.544 124.757 120.300 -0.146 0.000 2.326 37 Y HA 0.359 4.901 4.550 -0.014 0.000 0.337 37 Y C 0.183 176.059 175.900 -0.040 0.000 1.023 37 Y CA -0.630 57.431 58.100 -0.066 0.000 1.143 37 Y CB 1.015 39.468 38.460 -0.013 0.000 1.183 37 Y HN 0.326 nan 8.280 nan 0.000 0.485 38 I N 4.740 125.375 120.570 0.108 0.000 2.465 38 I HA 0.309 4.469 4.170 -0.017 0.000 0.291 38 I C -1.309 174.881 176.117 0.122 0.000 1.014 38 I CA -0.996 60.351 61.300 0.077 0.000 1.093 38 I CB 2.045 40.053 38.000 0.013 0.000 1.267 38 I HN 0.364 nan 8.210 nan 0.000 0.431 39 L N 6.622 127.919 121.223 0.124 0.000 2.341 39 L HA 0.661 4.991 4.340 -0.017 0.000 0.278 39 L C -0.227 176.708 176.870 0.107 0.000 1.005 39 L CA 0.211 55.141 54.840 0.149 0.000 0.818 39 L CB 1.708 43.870 42.059 0.172 0.000 1.259 39 L HN 0.743 nan 8.230 nan 0.000 0.418 40 S N 2.606 118.361 115.700 0.092 0.000 2.697 40 S HA 1.042 5.502 4.470 -0.017 0.000 0.289 40 S C -0.087 174.532 174.600 0.032 0.000 1.149 40 S CA -0.158 58.077 58.200 0.059 0.000 0.850 40 S CB 1.479 64.707 63.200 0.047 0.000 1.151 40 S HN 1.829 nan 8.310 nan 0.000 0.491 41 G N 0.712 109.530 108.800 0.031 0.000 2.512 41 G HA2 -0.049 3.901 3.960 -0.017 0.000 0.210 41 G HA3 -0.049 3.901 3.960 -0.017 0.000 0.210 41 G C -1.292 173.645 174.900 0.061 0.000 1.295 41 G CA -0.258 44.854 45.100 0.020 0.000 0.934 41 G HN 0.935 nan 8.290 nan 0.000 0.554 42 D N 2.041 122.486 120.400 0.075 0.000 2.668 42 D HA 0.398 5.028 4.640 -0.017 0.000 0.285 42 D C 1.511 178.021 176.300 0.350 0.000 1.492 42 D CA 2.674 56.793 54.000 0.198 0.000 1.237 42 D CB -0.759 40.164 40.800 0.205 0.000 1.153 42 D HN 2.061 nan 8.370 nan 0.000 0.571 43 G N 1.623 110.577 108.800 0.257 0.000 2.136 43 G HA2 -0.216 3.734 3.960 -0.017 0.000 0.242 43 G HA3 -0.216 3.734 3.960 -0.017 0.000 0.242 43 G C 0.529 175.535 174.900 0.177 0.000 0.989 43 G CA 0.039 45.272 45.100 0.221 0.000 0.682 43 G HN 0.830 nan 8.290 nan 0.000 0.522 44 A N -0.491 122.424 122.820 0.159 0.000 2.492 44 A HA 0.668 4.978 4.320 -0.017 0.000 0.254 44 A C 2.003 179.646 177.584 0.098 0.000 1.091 44 A CA 1.948 54.068 52.037 0.138 0.000 0.768 44 A CB 0.078 19.141 19.000 0.106 0.000 1.028 44 A HN 2.380 nan 8.150 nan 0.000 0.498 45 G N 1.744 110.601 108.800 0.095 0.000 2.383 45 G HA2 -0.342 3.608 3.960 -0.017 0.000 0.229 45 G HA3 -0.342 3.608 3.960 -0.017 0.000 0.229 45 G C 1.227 176.146 174.900 0.031 0.000 1.089 45 G CA 1.241 46.378 45.100 0.063 0.000 0.640 45 G HN 1.819 nan 8.290 nan 0.000 0.510 46 T N -1.554 113.009 114.554 0.015 0.000 3.021 46 T HA 0.520 4.860 4.350 -0.017 0.000 0.245 46 T C 2.314 176.961 174.700 -0.087 0.000 1.028 46 T CA 1.278 63.367 62.100 -0.019 0.000 1.139 46 T CB 0.122 68.988 68.868 -0.003 0.000 0.884 46 T HN 0.407 nan 8.240 nan 0.000 0.457 47 I N -1.297 119.174 120.570 -0.165 0.000 3.443 47 I HA 0.365 4.525 4.170 -0.017 0.000 0.277 47 I C -0.337 175.406 176.117 -0.622 0.000 1.169 47 I CA -0.126 60.907 61.300 -0.444 0.000 1.419 47 I CB 0.667 38.289 38.000 -0.630 0.000 1.331 47 I HN 0.083 nan 8.210 nan 0.000 0.458 48 F N 1.648 121.546 119.950 -0.087 0.000 2.444 48 F HA 0.469 4.984 4.527 -0.019 0.000 0.342 48 F C 0.135 175.944 175.800 0.015 0.000 1.121 48 F CA -0.542 57.431 58.000 -0.047 0.000 0.997 48 F CB 1.234 40.182 39.000 -0.087 0.000 1.130 48 F HN -0.083 nan 8.300 nan 0.000 0.454 49 Q N 4.495 124.423 119.800 0.213 0.000 2.333 49 Q HA 0.581 4.912 4.340 -0.017 0.000 0.267 49 Q C -1.591 174.520 176.000 0.184 0.000 1.012 49 Q CA -0.775 55.122 55.803 0.158 0.000 0.824 49 Q CB 2.459 31.260 28.738 0.104 0.000 1.290 49 Q HN 0.870 nan 8.270 nan 0.000 0.449 50 I N 3.425 124.088 120.570 0.154 0.000 2.437 50 I HA 0.322 4.482 4.170 -0.017 0.000 0.298 50 I C -0.726 175.471 176.117 0.134 0.000 0.984 50 I CA -0.730 60.657 61.300 0.145 0.000 1.214 50 I CB 1.386 39.468 38.000 0.136 0.000 1.365 50 I HN 0.674 nan 8.210 nan 0.000 0.469 51 N N 5.494 124.275 118.700 0.135 0.000 2.408 51 N HA 0.011 4.741 4.740 -0.017 0.000 0.257 51 N C 0.411 176.022 175.510 0.169 0.000 1.064 51 N CA -0.316 52.814 53.050 0.132 0.000 0.952 51 N CB 0.980 39.540 38.487 0.121 0.000 1.093 51 N HN 0.653 nan 8.380 nan 0.000 0.490 52 D N 4.036 124.551 120.400 0.190 0.000 2.310 52 D HA -0.135 4.495 4.640 -0.017 0.000 0.212 52 D C 1.422 177.942 176.300 0.367 0.000 0.965 52 D CA 0.974 55.120 54.000 0.243 0.000 0.879 52 D CB 0.109 41.019 40.800 0.184 0.000 0.921 52 D HN 0.616 nan 8.370 nan 0.000 0.510 53 I N 0.458 121.228 120.570 0.333 0.000 2.512 53 I HA -0.101 4.059 4.170 -0.017 0.000 0.247 53 I C 2.460 178.767 176.117 0.317 0.000 1.094 53 I CA 1.397 62.909 61.300 0.353 0.000 1.427 53 I CB -0.245 37.880 38.000 0.209 0.000 1.149 53 I HN 0.103 nan 8.210 nan 0.000 0.438 54 T N -2.167 112.504 114.554 0.194 0.000 3.054 54 T HA 0.213 4.553 4.350 -0.017 0.000 0.259 54 T C 1.674 176.353 174.700 -0.035 0.000 1.092 54 T CA 0.695 62.857 62.100 0.103 0.000 1.121 54 T CB 0.443 69.351 68.868 0.068 0.000 0.912 54 T HN 0.520 nan 8.240 nan 0.000 0.489 55 G N 1.436 110.193 108.800 -0.072 0.000 2.176 55 G HA2 -0.207 3.744 3.960 -0.017 0.000 0.253 55 G HA3 -0.207 3.744 3.960 -0.017 0.000 0.253 55 G C -0.293 174.491 174.900 -0.193 0.000 0.979 55 G CA 0.037 44.911 45.100 -0.375 0.000 0.641 55 G HN 0.599 nan 8.290 nan 0.000 0.530 56 D N 0.658 121.021 120.400 -0.061 0.000 2.450 56 D HA 0.333 4.963 4.640 -0.017 0.000 0.247 56 D C 0.877 177.198 176.300 0.035 0.000 1.162 56 D CA 0.490 54.475 54.000 -0.026 0.000 0.879 56 D CB 0.729 41.574 40.800 0.074 0.000 1.163 56 D HN 0.379 nan 8.370 nan 0.000 0.472 57 I N 2.935 123.482 120.570 -0.038 0.000 2.321 57 I HA 0.136 4.296 4.170 -0.017 0.000 0.291 57 I C 0.082 176.187 176.117 -0.020 0.000 0.998 57 I CA -0.549 60.778 61.300 0.045 0.000 1.227 57 I CB 0.769 38.792 38.000 0.039 0.000 1.368 57 I HN 0.199 nan 8.210 nan 0.000 0.466 58 H N 3.997 123.138 119.070 0.118 0.000 2.492 58 H HA 0.626 5.168 4.556 -0.023 0.000 0.345 58 H C -0.097 175.335 175.328 0.172 0.000 1.136 58 H CA -0.546 55.574 56.048 0.119 0.000 1.202 58 H CB 1.720 31.522 29.762 0.067 0.000 1.524 58 H HN 0.678 nan 8.280 nan 0.000 0.506 59 A N 2.793 125.766 122.820 0.255 0.000 2.320 59 A HA 0.342 4.652 4.320 -0.017 0.000 0.287 59 A C 0.852 178.443 177.584 0.012 0.000 1.181 59 A CA -0.387 51.688 52.037 0.063 0.000 0.831 59 A CB -0.538 18.495 19.000 0.055 0.000 1.102 59 A HN 0.911 nan 8.150 nan 0.000 0.513 60 I N -1.254 119.262 120.570 -0.089 0.000 4.081 60 I HA 0.422 4.582 4.170 -0.017 0.000 0.333 60 I C 0.223 176.295 176.117 -0.076 0.000 1.413 60 I CA -0.117 61.155 61.300 -0.047 0.000 1.110 60 I CB 0.078 38.063 38.000 -0.025 0.000 1.082 60 I HN 0.312 nan 8.210 nan 0.000 0.402 61 K N 1.491 121.812 120.400 -0.131 0.000 2.443 61 K HA 0.528 4.838 4.320 -0.017 0.000 0.251 61 K C -0.693 175.850 176.600 -0.095 0.000 0.972 61 K CA -1.201 55.022 56.287 -0.107 0.000 0.833 61 K CB 2.639 35.057 32.500 -0.137 0.000 1.317 61 K HN -0.083 nan 8.250 nan 0.000 0.441 62 R N 2.183 122.652 120.500 -0.051 0.000 2.502 62 R HA 0.062 4.392 4.340 -0.017 0.000 0.292 62 R C -0.746 175.530 176.300 -0.040 0.000 0.998 62 R CA 0.491 56.573 56.100 -0.030 0.000 1.056 62 R CB -0.244 30.047 30.300 -0.014 0.000 0.939 62 R HN 0.428 nan 8.270 nan 0.000 0.411 63 L N 2.734 123.944 121.223 -0.023 0.000 2.399 63 L HA 0.404 4.734 4.340 -0.017 0.000 0.265 63 L C -0.097 176.796 176.870 0.038 0.000 1.089 63 L CA -0.540 54.307 54.840 0.012 0.000 0.802 63 L CB 1.220 43.309 42.059 0.048 0.000 1.180 63 L HN 0.631 nan 8.230 nan 0.000 0.454 64 D N 0.511 120.953 120.400 0.070 0.000 2.336 64 D HA 0.147 4.778 4.640 -0.017 0.000 0.248 64 D C 0.538 176.879 176.300 0.068 0.000 1.326 64 D CA -0.460 53.571 54.000 0.052 0.000 0.973 64 D CB 1.117 41.938 40.800 0.034 0.000 1.255 64 D HN 0.392 nan 8.370 nan 0.000 0.558 65 R N 1.898 122.437 120.500 0.065 0.000 2.159 65 R HA -0.149 4.181 4.340 -0.017 0.000 0.237 65 R C 0.764 177.084 176.300 0.033 0.000 1.131 65 R CA 1.478 57.617 56.100 0.065 0.000 0.982 65 R CB 0.431 30.769 30.300 0.063 0.000 0.868 65 R HN 0.337 nan 8.270 nan 0.000 0.453 66 E N -0.061 120.152 120.200 0.022 0.000 2.106 66 E HA -0.196 4.144 4.350 -0.017 0.000 0.192 66 E C 1.686 178.286 176.600 0.001 0.000 0.984 66 E CA 1.417 57.823 56.400 0.009 0.000 0.806 66 E CB 0.017 29.721 29.700 0.007 0.000 0.750 66 E HN 0.431 nan 8.360 nan 0.000 0.458 67 E N 0.525 120.729 120.200 0.007 0.000 2.033 67 E HA -0.058 4.282 4.350 -0.017 0.000 0.189 67 E C 0.298 176.880 176.600 -0.030 0.000 0.979 67 E CA 0.873 57.271 56.400 -0.003 0.000 0.802 67 E CB 0.335 30.043 29.700 0.014 0.000 0.763 67 E HN -0.091 nan 8.360 nan 0.000 0.449 68 K N -1.469 118.912 120.400 -0.031 0.000 2.615 68 K HA 0.429 4.739 4.320 -0.017 0.000 0.249 68 K C -0.596 175.954 176.600 -0.082 0.000 0.977 68 K CA 0.140 56.345 56.287 -0.137 0.000 0.833 68 K CB 1.544 33.861 32.500 -0.306 0.000 1.208 68 K HN 0.056 nan 8.250 nan 0.000 0.443 69 A N 3.499 126.268 122.820 -0.085 0.000 2.030 69 A HA 0.086 4.396 4.320 -0.017 0.000 0.215 69 A C 0.295 177.885 177.584 0.010 0.000 1.164 69 A CA 0.805 52.840 52.037 -0.002 0.000 0.697 69 A CB 0.047 19.045 19.000 -0.003 0.000 0.827 69 A HN 0.697 nan 8.150 nan 0.000 0.457 70 E N -1.288 118.843 120.200 -0.116 0.000 2.321 70 E HA 0.508 4.848 4.350 -0.017 0.000 0.278 70 E C -2.155 174.314 176.600 -0.219 0.000 0.902 70 E CA -0.647 55.705 56.400 -0.079 0.000 0.758 70 E CB 1.203 30.856 29.700 -0.079 0.000 1.213 70 E HN 0.241 nan 8.360 nan 0.000 0.426 71 Y N 1.742 121.992 120.300 -0.083 0.000 2.338 71 Y HA 0.280 4.822 4.550 -0.014 0.000 0.328 71 Y C -0.119 175.648 175.900 -0.223 0.000 0.965 71 Y CA -0.636 57.402 58.100 -0.103 0.000 1.208 71 Y CB 2.312 40.739 38.460 -0.056 0.000 1.132 71 Y HN 0.318 nan 8.280 nan 0.000 0.469 72 T N 5.902 120.407 114.554 -0.082 0.000 2.729 72 T HA 0.529 4.869 4.350 -0.017 0.000 0.296 72 T C -0.144 174.420 174.700 -0.227 0.000 0.928 72 T CA -0.238 61.759 62.100 -0.172 0.000 1.045 72 T CB -0.121 68.679 68.868 -0.113 0.000 0.902 72 T HN 0.355 nan 8.240 nan 0.000 0.500 73 L N 2.370 123.299 121.223 -0.489 0.000 2.286 73 L HA 0.647 4.978 4.340 -0.017 0.000 0.265 73 L C 0.428 177.072 176.870 -0.377 0.000 1.012 73 L CA -0.908 53.631 54.840 -0.502 0.000 0.818 73 L CB 2.017 43.605 42.059 -0.785 0.000 1.337 73 L HN 0.423 nan 8.230 nan 0.000 0.438 74 T N 0.901 115.395 114.554 -0.100 0.000 2.792 74 T HA 0.663 5.003 4.350 -0.017 0.000 0.280 74 T C -0.477 174.371 174.700 0.246 0.000 0.990 74 T CA -0.518 61.630 62.100 0.079 0.000 0.960 74 T CB 1.581 70.478 68.868 0.048 0.000 0.939 74 T HN 0.620 nan 8.240 nan 0.000 0.439 75 A N 3.850 126.879 122.820 0.347 0.000 2.301 75 A HA 0.685 4.996 4.320 -0.017 0.000 0.298 75 A C -0.140 177.533 177.584 0.149 0.000 1.185 75 A CA -0.538 51.664 52.037 0.275 0.000 0.830 75 A CB 0.608 19.717 19.000 0.181 0.000 1.112 75 A HN 0.791 nan 8.150 nan 0.000 0.508 76 Q N -0.036 119.835 119.800 0.119 0.000 2.397 76 Q HA 0.673 5.003 4.340 -0.017 0.000 0.275 76 Q C -1.009 174.993 176.000 0.004 0.000 1.090 76 Q CA -0.783 55.049 55.803 0.048 0.000 0.809 76 Q CB 2.652 31.404 28.738 0.023 0.000 1.362 76 Q HN 0.932 nan 8.270 nan 0.000 0.431 77 A N 1.434 124.206 122.820 -0.081 0.000 2.357 77 A HA 0.709 5.019 4.320 -0.017 0.000 0.295 77 A C -0.926 176.521 177.584 -0.228 0.000 1.121 77 A CA -0.554 51.341 52.037 -0.237 0.000 0.742 77 A CB 0.965 19.816 19.000 -0.249 0.000 1.181 77 A HN 0.493 nan 8.150 nan 0.000 0.454 78 V N 0.184 119.917 119.914 -0.302 0.000 3.040 78 V HA 0.745 4.855 4.120 -0.017 0.000 0.312 78 V C -0.584 175.326 176.094 -0.306 0.000 1.115 78 V CA -0.832 61.321 62.300 -0.245 0.000 0.998 78 V CB 1.793 33.501 31.823 -0.192 0.000 1.042 78 V HN 0.858 nan 8.190 nan 0.000 0.433 79 D N 1.486 121.772 120.400 -0.190 0.000 2.390 79 D HA 0.258 4.888 4.640 -0.017 0.000 0.249 79 D C 0.620 176.846 176.300 -0.124 0.000 1.144 79 D CA 0.111 54.035 54.000 -0.127 0.000 0.880 79 D CB 0.702 41.473 40.800 -0.049 0.000 1.182 79 D HN 0.475 nan 8.370 nan 0.000 0.451 80 F N 1.611 121.531 119.950 -0.050 0.000 2.202 80 F HA -0.119 4.396 4.527 -0.020 0.000 0.301 80 F C 2.263 178.050 175.800 -0.021 0.000 1.082 80 F CA 1.188 59.169 58.000 -0.033 0.000 1.313 80 F CB 0.047 39.031 39.000 -0.027 0.000 1.024 80 F HN 0.592 nan 8.300 nan 0.000 0.495 81 E N -0.405 119.884 120.200 0.148 0.000 2.075 81 E HA -0.136 4.204 4.350 -0.017 0.000 0.190 81 E C 2.025 178.650 176.600 0.042 0.000 0.969 81 E CA 1.553 58.004 56.400 0.086 0.000 0.815 81 E CB -0.004 29.734 29.700 0.062 0.000 0.776 81 E HN 0.361 nan 8.360 nan 0.000 0.457 82 T N -2.072 112.494 114.554 0.019 0.000 3.022 82 T HA 0.107 4.448 4.350 -0.017 0.000 0.250 82 T C 0.761 175.453 174.700 -0.013 0.000 1.060 82 T CA 0.280 62.381 62.100 0.002 0.000 1.013 82 T CB 0.069 68.935 68.868 -0.004 0.000 0.982 82 T HN 0.143 nan 8.240 nan 0.000 0.508 83 N N 0.873 119.555 118.700 -0.031 0.000 2.732 83 N HA -0.147 4.584 4.740 -0.017 0.000 0.250 83 N C -0.441 175.034 175.510 -0.058 0.000 1.097 83 N CA 0.953 53.968 53.050 -0.059 0.000 0.812 83 N CB -1.099 37.363 38.487 -0.042 0.000 1.148 83 N HN 0.624 nan 8.380 nan 0.000 0.572 84 K N 1.339 121.710 120.400 -0.048 0.000 2.295 84 K HA 0.208 4.518 4.320 -0.017 0.000 0.270 84 K C -2.077 174.487 176.600 -0.061 0.000 1.011 84 K CA -1.106 55.155 56.287 -0.044 0.000 0.953 84 K CB 0.448 32.930 32.500 -0.030 0.000 0.956 84 K HN -0.031 nan 8.250 nan 0.000 0.477 85 P HA -0.011 nan 4.420 nan 0.000 0.271 85 P C -0.207 177.055 177.300 -0.063 0.000 1.220 85 P CA 0.322 63.386 63.100 -0.060 0.000 0.768 85 P CB 0.587 32.264 31.700 -0.038 0.000 0.848 86 L N 0.776 121.948 121.223 -0.085 0.000 2.554 86 L HA 0.213 4.543 4.340 -0.017 0.000 0.225 86 L C 1.116 177.948 176.870 -0.063 0.000 1.104 86 L CA 0.665 55.457 54.840 -0.080 0.000 0.866 86 L CB -0.005 41.986 42.059 -0.113 0.000 1.047 86 L HN 0.328 nan 8.230 nan 0.000 0.468 87 E N -0.043 120.123 120.200 -0.056 0.000 2.393 87 E HA 0.410 4.750 4.350 -0.017 0.000 0.273 87 E C -2.504 174.087 176.600 -0.016 0.000 0.918 87 E CA -1.984 54.398 56.400 -0.030 0.000 0.773 87 E CB 1.743 31.429 29.700 -0.023 0.000 1.275 87 E HN -0.243 nan 8.360 nan 0.000 0.451 88 P HA 0.271 nan 4.420 nan 0.000 0.271 88 P C -2.538 174.775 177.300 0.021 0.000 1.216 88 P CA -1.320 61.785 63.100 0.008 0.000 0.776 88 P CB -0.506 31.202 31.700 0.014 0.000 0.881 89 P HA 0.116 nan 4.420 nan 0.000 0.266 89 P C -0.187 177.147 177.300 0.058 0.000 1.215 89 P CA 0.408 63.533 63.100 0.041 0.000 0.763 89 P CB 0.308 32.028 31.700 0.032 0.000 0.806 90 S N 2.399 118.153 115.700 0.090 0.000 2.500 90 S HA 0.280 4.740 4.470 -0.017 0.000 0.301 90 S C -0.447 174.254 174.600 0.167 0.000 1.092 90 S CA -0.779 57.487 58.200 0.109 0.000 1.030 90 S CB 0.818 64.081 63.200 0.105 0.000 1.031 90 S HN 0.284 nan 8.310 nan 0.000 0.483 91 E N 2.672 122.950 120.200 0.129 0.000 2.366 91 E HA 0.456 4.796 4.350 -0.017 0.000 0.266 91 E C -0.625 176.108 176.600 0.223 0.000 1.051 91 E CA -0.117 56.349 56.400 0.111 0.000 0.884 91 E CB 0.761 30.479 29.700 0.031 0.000 1.006 91 E HN 0.566 nan 8.360 nan 0.000 0.417 92 F N 0.050 119.994 119.950 -0.009 0.000 2.685 92 F HA 0.619 5.139 4.527 -0.013 0.000 0.315 92 F C -1.401 174.367 175.800 -0.053 0.000 1.126 92 F CA -1.299 56.686 58.000 -0.024 0.000 0.950 92 F CB 1.090 40.076 39.000 -0.024 0.000 1.360 92 F HN 0.077 nan 8.300 nan 0.000 0.469 93 I N 3.186 123.735 120.570 -0.035 0.000 2.466 93 I HA 0.416 4.576 4.170 -0.017 0.000 0.289 93 I C -0.692 175.336 176.117 -0.148 0.000 1.026 93 I CA -0.749 60.452 61.300 -0.165 0.000 1.078 93 I CB 1.720 39.651 38.000 -0.115 0.000 1.249 93 I HN 0.625 nan 8.210 nan 0.000 0.429 94 I N 5.760 126.193 120.570 -0.227 0.000 2.315 94 I HA 0.294 4.454 4.170 -0.017 0.000 0.291 94 I C 0.185 176.223 176.117 -0.132 0.000 1.006 94 I CA -0.544 60.611 61.300 -0.241 0.000 1.265 94 I CB 1.036 38.714 38.000 -0.537 0.000 1.387 94 I HN 0.401 nan 8.210 nan 0.000 0.475 95 K N 5.315 125.569 120.400 -0.244 0.000 2.221 95 K HA 0.568 4.878 4.320 -0.017 0.000 0.258 95 K C -1.061 175.576 176.600 0.061 0.000 0.944 95 K CA -0.722 55.474 56.287 -0.151 0.000 0.823 95 K CB 2.612 34.846 32.500 -0.444 0.000 1.113 95 K HN 0.281 nan 8.250 nan 0.000 0.431 96 V N 4.802 124.815 119.914 0.164 0.000 2.318 96 V HA 0.086 4.197 4.120 -0.017 0.000 0.271 96 V C 0.697 176.897 176.094 0.178 0.000 1.030 96 V CA -0.332 62.091 62.300 0.204 0.000 0.844 96 V CB 0.263 32.230 31.823 0.239 0.000 1.015 96 V HN 0.884 nan 8.190 nan 0.000 0.460 97 Q N 2.745 122.661 119.800 0.194 0.000 1.341 97 Q HA -0.278 4.053 4.340 -0.017 0.000 0.428 97 Q C 0.056 176.110 176.000 0.091 0.000 0.983 97 Q CA 2.387 58.267 55.803 0.128 0.000 0.569 97 Q CB -0.093 28.685 28.738 0.067 0.000 4.882 97 Q HN 1.084 nan 8.270 nan 0.000 0.593 98 D N 0.000 120.425 120.400 0.041 0.000 6.856 98 D HA 0.000 4.630 4.640 -0.017 0.000 0.175 98 D CA 0.000 54.012 54.000 0.020 0.000 0.868 98 D CB 0.000 40.819 40.800 0.031 0.000 0.688 98 D HN 0.000 nan 8.370 nan 0.000 0.683