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 2raq_1_D DATA FIRST_RESID 3 DATA SEQUENCE AKGLIRIVLD ILKPHEPIIP EYAKYLSELR GVEGVNITLX EIDKETENIK DATA SEQUENCE VTIQGNDLDF DEITRAIESY GGSIHSVDEV VAGRTXVEEV TTP 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.587 177.584 0.005 0.000 1.274 3 A CA 0.000 52.039 52.037 0.004 0.000 0.836 3 A CB 0.000 19.003 19.000 0.004 0.000 0.831 4 K N 1.460 121.863 120.400 0.007 0.000 2.499 4 K HA 0.887 5.207 4.320 -0.000 0.000 0.277 4 K C 0.712 177.318 176.600 0.010 0.000 1.025 4 K CA -0.263 56.028 56.287 0.007 0.000 0.900 4 K CB 1.036 33.540 32.500 0.005 0.000 1.494 4 K HN 2.385 nan 8.250 nan 0.000 0.442 5 G N 0.673 109.478 108.800 0.009 0.000 2.594 5 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.297 5 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.297 5 G C -0.514 174.396 174.900 0.017 0.000 1.273 5 G CA 0.319 45.426 45.100 0.012 0.000 0.974 5 G HN 0.584 nan 8.290 nan 0.000 0.552 6 L N 1.563 122.802 121.223 0.027 0.000 2.410 6 L HA 0.431 4.771 4.340 -0.000 0.000 0.273 6 L C 1.841 178.732 176.870 0.035 0.000 1.152 6 L CA 0.563 55.426 54.840 0.038 0.000 0.855 6 L CB 0.807 42.906 42.059 0.068 0.000 1.129 6 L HN 0.712 nan 8.230 nan 0.000 0.463 7 I N 0.770 121.359 120.570 0.030 0.000 4.592 7 I HA 0.285 4.454 4.170 -0.000 0.000 0.329 7 I C 0.238 176.369 176.117 0.023 0.000 1.309 7 I CA -0.238 61.075 61.300 0.022 0.000 1.243 7 I CB 0.831 38.840 38.000 0.015 0.000 1.241 7 I HN 0.680 nan 8.210 nan 0.000 0.434 8 R N 1.710 122.228 120.500 0.030 0.000 2.536 8 R HA 0.687 5.027 4.340 -0.000 0.000 0.269 8 R C -2.354 173.973 176.300 0.045 0.000 1.113 8 R CA -0.422 55.695 56.100 0.030 0.000 0.948 8 R CB 1.437 31.749 30.300 0.020 0.000 1.237 8 R HN 0.281 nan 8.270 nan 0.000 0.441 9 I N 4.191 124.791 120.570 0.050 0.000 2.533 9 I HA 0.474 4.643 4.170 -0.000 0.000 0.290 9 I C -0.891 175.257 176.117 0.051 0.000 1.056 9 I CA -1.265 60.079 61.300 0.073 0.000 1.057 9 I CB 2.596 40.664 38.000 0.114 0.000 1.240 9 I HN 0.372 nan 8.210 nan 0.000 0.423 10 V N 6.457 126.404 119.914 0.055 0.000 2.407 10 V HA 0.662 4.782 4.120 -0.000 0.000 0.291 10 V C -0.621 175.500 176.094 0.044 0.000 1.018 10 V CA -0.614 61.707 62.300 0.035 0.000 0.842 10 V CB 1.223 33.062 31.823 0.026 0.000 0.996 10 V HN 0.550 nan 8.190 nan 0.000 0.426 11 L N 1.750 122.988 121.223 0.026 0.000 2.472 11 L HA 0.833 5.173 4.340 -0.000 0.000 0.260 11 L C -0.800 176.070 176.870 -0.000 0.000 0.963 11 L CA -0.736 54.123 54.840 0.030 0.000 0.829 11 L CB 2.202 44.289 42.059 0.047 0.000 1.348 11 L HN 0.654 nan 8.230 nan 0.000 0.408 12 D N 3.249 123.654 120.400 0.009 0.000 2.256 12 D HA 0.500 5.140 4.640 -0.000 0.000 0.240 12 D C -0.760 175.507 176.300 -0.056 0.000 1.062 12 D CA -0.269 53.718 54.000 -0.021 0.000 0.832 12 D CB 2.459 43.261 40.800 0.003 0.000 1.135 12 D HN 0.817 nan 8.370 nan 0.000 0.484 13 I N 0.593 121.086 120.570 -0.129 0.000 2.608 13 I HA 0.445 4.615 4.170 -0.000 0.000 0.295 13 I C -1.683 174.257 176.117 -0.295 0.000 1.049 13 I CA -1.042 60.131 61.300 -0.211 0.000 1.063 13 I CB 2.047 39.962 38.000 -0.141 0.000 1.248 13 I HN 0.284 nan 8.210 nan 0.000 0.424 14 L N 6.345 127.277 121.223 -0.486 0.000 2.371 14 L HA 0.518 4.858 4.340 -0.000 0.000 0.272 14 L C -0.378 176.379 176.870 -0.188 0.000 1.124 14 L CA 0.327 54.947 54.840 -0.366 0.000 0.816 14 L CB 0.710 42.459 42.059 -0.518 0.000 1.129 14 L HN 0.877 nan 8.230 nan 0.000 0.448 15 K N 6.175 126.505 120.400 -0.116 0.000 2.550 15 K HA 0.540 4.860 4.320 -0.000 0.000 0.252 15 K C -2.957 173.654 176.600 0.017 0.000 0.943 15 K CA -1.503 54.757 56.287 -0.046 0.000 0.806 15 K CB 2.167 34.588 32.500 -0.132 0.000 1.289 15 K HN 0.316 nan 8.250 nan 0.000 0.435 16 P HA -0.110 nan 4.420 nan 0.000 0.269 16 P C 0.164 177.573 177.300 0.181 0.000 1.205 16 P CA 0.254 63.441 63.100 0.145 0.000 0.780 16 P CB 0.316 32.087 31.700 0.117 0.000 0.858 17 H N -0.624 118.462 119.070 0.027 0.000 2.422 17 H HA -0.077 4.479 4.556 -0.000 0.000 0.298 17 H C 0.369 175.732 175.328 0.058 0.000 1.098 17 H CA 1.109 57.174 56.048 0.028 0.000 1.315 17 H CB 0.390 30.163 29.762 0.019 0.000 1.382 17 H HN 0.500 nan 8.280 nan 0.000 0.523 18 E N 0.691 121.006 120.200 0.192 0.000 2.191 18 E HA 0.232 4.582 4.350 -0.000 0.000 0.274 18 E C -2.257 174.444 176.600 0.168 0.000 0.948 18 E CA -2.172 54.319 56.400 0.151 0.000 0.802 18 E CB 1.596 31.349 29.700 0.090 0.000 1.137 18 E HN 0.085 nan 8.360 nan 0.000 0.397 19 P HA 0.131 nan 4.420 nan 0.000 0.274 19 P C -0.031 177.438 177.300 0.282 0.000 1.256 19 P CA -0.370 62.852 63.100 0.204 0.000 0.795 19 P CB 0.616 32.423 31.700 0.179 0.000 1.038 20 I N 0.891 121.578 120.570 0.195 0.000 3.494 20 I HA -0.063 4.107 4.170 -0.000 0.000 0.266 20 I C 1.938 178.179 176.117 0.206 0.000 1.264 20 I CA 0.269 61.659 61.300 0.150 0.000 1.230 20 I CB 0.391 38.450 38.000 0.099 0.000 1.420 20 I HN 0.365 nan 8.210 nan 0.000 0.675 21 I N 2.637 123.263 120.570 0.094 0.000 2.585 21 I HA 0.052 4.222 4.170 -0.000 0.000 0.254 21 I C -0.917 175.252 176.117 0.087 0.000 1.129 21 I CA 0.133 61.462 61.300 0.048 0.000 1.455 21 I CB -1.119 36.836 38.000 -0.075 0.000 1.111 21 I HN 0.433 nan 8.210 nan 0.000 0.433 22 P HA -0.170 nan 4.420 nan 0.000 0.216 22 P C 1.248 178.599 177.300 0.086 0.000 1.150 22 P CA 1.461 64.597 63.100 0.060 0.000 0.837 22 P CB -0.172 31.555 31.700 0.045 0.000 0.786 23 E N -0.272 119.998 120.200 0.117 0.000 2.035 23 E HA -0.220 4.130 4.350 -0.000 0.000 0.204 23 E C 2.256 178.877 176.600 0.035 0.000 1.025 23 E CA 1.464 57.929 56.400 0.108 0.000 0.835 23 E CB -1.384 28.408 29.700 0.153 0.000 0.764 23 E HN 0.368 nan 8.360 nan 0.000 0.457 24 Y N 0.933 121.148 120.300 -0.142 0.000 2.114 24 Y HA -0.284 4.266 4.550 -0.000 0.000 0.282 24 Y C 2.491 178.296 175.900 -0.158 0.000 1.165 24 Y CA 1.527 59.444 58.100 -0.305 0.000 1.148 24 Y CB -0.727 37.605 38.460 -0.214 0.000 0.972 24 Y HN 0.097 nan 8.280 nan 0.000 0.504 25 A N -0.111 122.771 122.820 0.103 0.000 1.851 25 A HA -0.301 4.019 4.320 -0.000 0.000 0.216 25 A C 2.170 179.770 177.584 0.027 0.000 1.195 25 A CA 2.184 54.249 52.037 0.047 0.000 0.622 25 A CB -0.848 18.171 19.000 0.031 0.000 0.831 25 A HN 0.391 nan 8.150 nan 0.000 0.444 26 K N -1.371 119.051 120.400 0.035 0.000 2.000 26 K HA -0.262 4.058 4.320 -0.000 0.000 0.218 26 K C 1.893 178.511 176.600 0.028 0.000 1.053 26 K CA 2.334 58.641 56.287 0.033 0.000 0.946 26 K CB -0.695 31.837 32.500 0.053 0.000 0.723 26 K HN 0.513 nan 8.250 nan 0.000 0.446 27 Y N 0.349 120.586 120.300 -0.105 0.000 2.193 27 Y HA -0.226 4.324 4.550 -0.000 0.000 0.285 27 Y C 1.513 177.340 175.900 -0.122 0.000 1.166 27 Y CA 1.763 59.782 58.100 -0.135 0.000 1.181 27 Y CB 0.006 38.272 38.460 -0.324 0.000 0.976 27 Y HN 0.079 nan 8.280 nan 0.000 0.520 28 L N -0.717 120.486 121.223 -0.032 0.000 2.418 28 L HA -0.108 4.232 4.340 -0.000 0.000 0.218 28 L C 2.298 179.114 176.870 -0.091 0.000 1.125 28 L CA 1.189 55.990 54.840 -0.065 0.000 0.835 28 L CB -0.475 41.587 42.059 0.004 0.000 0.953 28 L HN 0.062 nan 8.230 nan 0.000 0.454 29 S N -0.567 115.087 115.700 -0.076 0.000 2.419 29 S HA -0.198 4.272 4.470 -0.000 0.000 0.235 29 S C 1.814 176.355 174.600 -0.099 0.000 1.019 29 S CA 1.057 59.217 58.200 -0.067 0.000 0.982 29 S CB -0.201 62.971 63.200 -0.046 0.000 0.789 29 S HN 0.388 nan 8.310 nan 0.000 0.490 30 E N 1.152 121.251 120.200 -0.168 0.000 2.051 30 E HA 0.035 4.385 4.350 -0.000 0.000 0.192 30 E C 0.704 177.212 176.600 -0.154 0.000 0.991 30 E CA 0.356 56.643 56.400 -0.189 0.000 0.799 30 E CB -0.363 29.137 29.700 -0.332 0.000 0.748 30 E HN 0.333 nan 8.360 nan 0.000 0.449 31 L N 0.947 122.068 121.223 -0.169 0.000 2.498 31 L HA -0.054 4.286 4.340 -0.000 0.000 0.293 31 L C 0.917 177.746 176.870 -0.069 0.000 1.271 31 L CA 0.393 55.161 54.840 -0.119 0.000 0.831 31 L CB -0.200 41.800 42.059 -0.100 0.000 1.091 31 L HN 0.189 nan 8.230 nan 0.000 0.535 32 R N 0.998 121.471 120.500 -0.046 0.000 2.474 32 R HA 0.179 4.519 4.340 -0.000 0.000 0.339 32 R C 0.647 176.936 176.300 -0.018 0.000 1.033 32 R CA 0.892 56.975 56.100 -0.028 0.000 0.997 32 R CB -0.589 29.702 30.300 -0.014 0.000 0.963 32 R HN 0.884 nan 8.270 nan 0.000 0.438 33 G N 2.766 111.553 108.800 -0.020 0.000 2.248 33 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.252 33 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.252 33 G C -0.377 174.515 174.900 -0.014 0.000 1.085 33 G CA -0.091 45.001 45.100 -0.013 0.000 0.845 33 G HN 0.494 nan 8.290 nan 0.000 0.494 34 V N 0.713 120.613 119.914 -0.023 0.000 2.304 34 V HA 0.235 4.355 4.120 -0.000 0.000 0.269 34 V C 1.478 177.560 176.094 -0.020 0.000 1.036 34 V CA 0.135 62.421 62.300 -0.023 0.000 0.840 34 V CB 1.078 32.879 31.823 -0.036 0.000 1.036 34 V HN 0.586 nan 8.190 nan 0.000 0.466 35 E N 3.572 123.765 120.200 -0.012 0.000 2.058 35 E HA 0.047 4.397 4.350 -0.000 0.000 0.194 35 E C 1.032 177.625 176.600 -0.012 0.000 0.997 35 E CA 1.165 57.559 56.400 -0.010 0.000 0.801 35 E CB 0.192 29.888 29.700 -0.006 0.000 0.746 35 E HN 0.825 nan 8.360 nan 0.000 0.450 36 G N -0.755 108.038 108.800 -0.012 0.000 2.387 36 G HA2 0.358 4.318 3.960 -0.000 0.000 0.294 36 G HA3 0.358 4.318 3.960 -0.000 0.000 0.294 36 G C -2.050 172.844 174.900 -0.011 0.000 1.509 36 G CA -0.691 44.401 45.100 -0.012 0.000 0.806 36 G HN 0.051 nan 8.290 nan 0.000 0.546 37 V N 1.120 121.028 119.914 -0.011 0.000 2.656 37 V HA 0.731 4.851 4.120 -0.000 0.000 0.307 37 V C -0.938 175.150 176.094 -0.010 0.000 1.051 37 V CA -1.070 61.224 62.300 -0.010 0.000 0.893 37 V CB 1.878 33.695 31.823 -0.010 0.000 0.999 37 V HN 0.823 nan 8.190 nan 0.000 0.426 38 N N 5.673 124.366 118.700 -0.012 0.000 2.321 38 N HA 0.570 5.310 4.740 -0.000 0.000 0.299 38 N C -1.462 174.033 175.510 -0.026 0.000 1.048 38 N CA -0.350 52.690 53.050 -0.016 0.000 0.836 38 N CB 1.919 40.398 38.487 -0.014 0.000 1.269 38 N HN 0.644 nan 8.380 nan 0.000 0.486 39 I N 2.209 122.758 120.570 -0.034 0.000 2.497 39 I HA 0.131 4.301 4.170 -0.000 0.000 0.284 39 I C 0.125 176.209 176.117 -0.055 0.000 1.060 39 I CA -0.531 60.736 61.300 -0.056 0.000 1.071 39 I CB 1.955 39.908 38.000 -0.079 0.000 1.216 39 I HN 0.495 nan 8.210 nan 0.000 0.442 40 T N 4.340 118.862 114.554 -0.054 0.000 2.943 40 T HA 0.606 4.956 4.350 -0.000 0.000 0.284 40 T C -0.180 174.480 174.700 -0.067 0.000 1.015 40 T CA -0.703 61.367 62.100 -0.051 0.000 1.042 40 T CB 2.188 71.035 68.868 -0.036 0.000 1.055 40 T HN 0.353 nan 8.240 nan 0.000 0.500 44 I N 3.956 124.496 120.570 -0.049 0.000 2.934 44 I HA 0.258 4.428 4.170 -0.000 0.000 0.312 44 I C -0.695 175.403 176.117 -0.032 0.000 1.342 44 I CA -0.509 60.743 61.300 -0.080 0.000 0.946 44 I CB -0.272 37.670 38.000 -0.096 0.000 2.034 44 I HN 0.478 nan 8.210 nan 0.000 0.604 45 D N 3.694 124.093 120.400 -0.003 0.000 2.341 45 D HA -0.146 4.494 4.640 -0.000 0.000 0.233 45 D C 1.428 177.801 176.300 0.121 0.000 1.270 45 D CA 0.200 54.227 54.000 0.045 0.000 0.883 45 D CB 0.707 41.534 40.800 0.045 0.000 1.207 45 D HN 0.471 nan 8.370 nan 0.000 0.471 46 K N 0.245 120.718 120.400 0.122 0.000 2.116 46 K HA -0.106 4.214 4.320 -0.000 0.000 0.203 46 K C 1.091 177.787 176.600 0.160 0.000 1.052 46 K CA 0.841 57.209 56.287 0.136 0.000 0.952 46 K CB 0.008 32.542 32.500 0.057 0.000 0.729 46 K HN 0.204 nan 8.250 nan 0.000 0.446 47 E N 0.745 121.031 120.200 0.144 0.000 2.216 47 E HA 0.039 4.389 4.350 -0.000 0.000 0.192 47 E C 0.355 177.121 176.600 0.277 0.000 0.988 47 E CA 0.635 57.094 56.400 0.098 0.000 0.834 47 E CB 0.422 30.164 29.700 0.070 0.000 0.772 47 E HN 0.325 nan 8.360 nan 0.000 0.479 48 T N -0.946 113.835 114.554 0.379 0.000 2.739 48 T HA 0.360 4.710 4.350 -0.000 0.000 0.303 48 T C -1.882 172.799 174.700 -0.031 0.000 1.389 48 T CA -0.632 61.577 62.100 0.182 0.000 1.001 48 T CB 1.672 70.600 68.868 0.100 0.000 1.436 48 T HN -0.072 nan 8.240 nan 0.000 0.500 49 E N 1.692 121.836 120.200 -0.094 0.000 2.334 49 E HA 0.299 4.649 4.350 -0.000 0.000 0.280 49 E C -1.383 175.131 176.600 -0.143 0.000 0.899 49 E CA -0.608 55.686 56.400 -0.178 0.000 0.813 49 E CB 0.819 30.351 29.700 -0.280 0.000 1.318 49 E HN 0.450 nan 8.360 nan 0.000 0.399 50 N N 5.420 124.053 118.700 -0.112 0.000 2.411 50 N HA 0.181 4.920 4.740 -0.000 0.000 0.259 50 N C -0.402 175.032 175.510 -0.126 0.000 1.103 50 N CA 0.016 53.001 53.050 -0.108 0.000 0.954 50 N CB 0.571 39.026 38.487 -0.053 0.000 1.085 50 N HN 0.525 nan 8.380 nan 0.000 0.485 51 I N -0.387 120.088 120.570 -0.159 0.000 2.797 51 I HA 0.523 4.693 4.170 -0.000 0.000 0.307 51 I C -0.199 175.846 176.117 -0.120 0.000 1.033 51 I CA -0.872 60.337 61.300 -0.152 0.000 1.071 51 I CB 1.835 39.707 38.000 -0.213 0.000 1.255 51 I HN 0.259 nan 8.210 nan 0.000 0.445 52 K N 3.161 123.506 120.400 -0.091 0.000 2.183 52 K HA 0.579 4.899 4.320 -0.000 0.000 0.274 52 K C -1.601 174.958 176.600 -0.067 0.000 1.009 52 K CA -0.511 55.738 56.287 -0.064 0.000 0.888 52 K CB 1.661 34.136 32.500 -0.041 0.000 1.078 52 K HN 0.603 nan 8.250 nan 0.000 0.459 53 V N 3.992 123.875 119.914 -0.053 0.000 2.378 53 V HA 0.232 4.352 4.120 -0.000 0.000 0.288 53 V C -0.704 175.379 176.094 -0.019 0.000 1.016 53 V CA -0.588 61.685 62.300 -0.044 0.000 0.840 53 V CB 1.719 33.512 31.823 -0.049 0.000 0.994 53 V HN 0.837 nan 8.190 nan 0.000 0.431 54 T N 6.763 121.307 114.554 -0.017 0.000 2.788 54 T HA 0.596 4.946 4.350 -0.000 0.000 0.296 54 T C -0.404 174.294 174.700 -0.004 0.000 1.009 54 T CA -0.091 62.005 62.100 -0.006 0.000 0.949 54 T CB 1.013 69.878 68.868 -0.006 0.000 0.946 54 T HN 0.463 nan 8.240 nan 0.000 0.453 55 I N 4.080 124.651 120.570 0.002 0.000 2.447 55 I HA 0.420 4.590 4.170 -0.000 0.000 0.287 55 I C -0.581 175.541 176.117 0.009 0.000 1.023 55 I CA -0.562 60.739 61.300 0.001 0.000 1.083 55 I CB 1.329 39.328 38.000 -0.002 0.000 1.245 55 I HN 0.647 nan 8.210 nan 0.000 0.434 56 Q N 6.995 126.797 119.800 0.004 0.000 2.451 56 Q HA 0.902 5.242 4.340 -0.000 0.000 0.281 56 Q C -1.081 174.921 176.000 0.003 0.000 1.099 56 Q CA -0.637 55.170 55.803 0.008 0.000 0.806 56 Q CB 3.158 31.900 28.738 0.007 0.000 1.419 56 Q HN 0.779 nan 8.270 nan 0.000 0.427 57 G N 1.231 110.035 108.800 0.006 0.000 2.336 57 G HA2 0.100 4.060 3.960 -0.000 0.000 0.286 57 G HA3 0.100 4.060 3.960 -0.000 0.000 0.286 57 G C -1.940 172.965 174.900 0.007 0.000 1.269 57 G CA -0.924 44.178 45.100 0.003 0.000 0.873 57 G HN 0.722 nan 8.290 nan 0.000 0.494 58 N N 0.288 118.991 118.700 0.005 0.000 2.399 58 N HA 0.424 5.164 4.740 -0.000 0.000 0.295 58 N C -0.526 174.990 175.510 0.011 0.000 1.048 58 N CA -0.380 52.675 53.050 0.007 0.000 0.886 58 N CB 1.209 39.698 38.487 0.004 0.000 1.185 58 N HN 0.641 nan 8.380 nan 0.000 0.487 59 D N 2.589 122.998 120.400 0.015 0.000 2.982 59 D HA -0.207 4.433 4.640 -0.000 0.000 0.207 59 D C -0.818 175.498 176.300 0.027 0.000 1.258 59 D CA 0.722 54.734 54.000 0.021 0.000 0.758 59 D CB -0.421 40.389 40.800 0.016 0.000 0.886 59 D HN 0.399 nan 8.370 nan 0.000 0.389 60 L N 1.833 123.078 121.223 0.036 0.000 2.397 60 L HA 0.210 4.550 4.340 -0.000 0.000 0.271 60 L C 0.989 177.898 176.870 0.066 0.000 1.148 60 L CA -0.264 54.601 54.840 0.041 0.000 0.825 60 L CB 0.700 42.785 42.059 0.043 0.000 1.117 60 L HN 0.134 nan 8.230 nan 0.000 0.456 61 D N 1.057 121.491 120.400 0.057 0.000 2.317 61 D HA 0.066 4.706 4.640 -0.000 0.000 0.234 61 D C 0.496 176.860 176.300 0.106 0.000 1.112 61 D CA -0.191 53.858 54.000 0.082 0.000 0.840 61 D CB 0.798 41.629 40.800 0.051 0.000 1.078 61 D HN 0.333 nan 8.370 nan 0.000 0.486 62 F N 3.178 123.137 119.950 0.015 0.000 2.102 62 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 62 F C 1.481 177.297 175.800 0.027 0.000 1.105 62 F CA 1.525 59.537 58.000 0.020 0.000 1.239 62 F CB 0.268 39.279 39.000 0.018 0.000 0.991 62 F HN 0.356 nan 8.300 nan 0.000 0.474 63 D N 0.117 120.618 120.400 0.168 0.000 2.144 63 D HA -0.159 4.481 4.640 -0.000 0.000 0.200 63 D C 2.193 178.493 176.300 0.000 0.000 0.978 63 D CA 1.164 55.216 54.000 0.086 0.000 0.833 63 D CB -0.450 40.425 40.800 0.125 0.000 0.961 63 D HN 0.432 nan 8.370 nan 0.000 0.470 64 E N -0.014 120.191 120.200 0.009 0.000 2.070 64 E HA -0.174 4.176 4.350 -0.000 0.000 0.197 64 E C 2.013 178.597 176.600 -0.027 0.000 1.004 64 E CA 0.773 57.173 56.400 0.000 0.000 0.805 64 E CB 0.067 29.769 29.700 0.003 0.000 0.744 64 E HN 0.218 nan 8.360 nan 0.000 0.451 65 I N 0.849 121.363 120.570 -0.093 0.000 2.162 65 I HA -0.220 3.950 4.170 -0.000 0.000 0.238 65 I C 2.914 178.949 176.117 -0.137 0.000 1.076 65 I CA 1.773 63.002 61.300 -0.118 0.000 1.353 65 I CB -2.133 35.754 38.000 -0.189 0.000 1.063 65 I HN 0.226 nan 8.210 nan 0.000 0.408 66 T N 0.387 114.774 114.554 -0.279 0.000 2.624 66 T HA -0.277 4.073 4.350 -0.000 0.000 0.268 66 T C 2.080 176.743 174.700 -0.062 0.000 1.041 66 T CA 1.625 63.598 62.100 -0.212 0.000 1.159 66 T CB -0.656 68.053 68.868 -0.264 0.000 0.863 66 T HN 0.282 nan 8.240 nan 0.000 0.434 67 R N 1.404 121.885 120.500 -0.032 0.000 2.096 67 R HA 0.107 4.447 4.340 -0.000 0.000 0.235 67 R C 3.057 179.394 176.300 0.061 0.000 1.127 67 R CA 1.241 57.353 56.100 0.020 0.000 0.968 67 R CB -0.798 29.518 30.300 0.028 0.000 0.861 67 R HN 0.596 nan 8.270 nan 0.000 0.440 68 A N 1.501 124.376 122.820 0.092 0.000 1.940 68 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 68 A C 2.136 179.817 177.584 0.161 0.000 1.176 68 A CA 1.339 53.505 52.037 0.214 0.000 0.631 68 A CB -0.489 18.683 19.000 0.288 0.000 0.814 68 A HN 0.232 nan 8.150 nan 0.000 0.446 69 I N -0.575 120.055 120.570 0.100 0.000 2.286 69 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 69 I C 2.329 178.527 176.117 0.136 0.000 1.104 69 I CA 1.319 62.697 61.300 0.130 0.000 1.397 69 I CB -0.892 37.170 38.000 0.103 0.000 1.072 69 I HN 0.398 nan 8.210 nan 0.000 0.417 70 E N 1.986 122.232 120.200 0.076 0.000 2.007 70 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 70 E C 2.273 178.893 176.600 0.034 0.000 0.999 70 E CA 1.873 58.306 56.400 0.055 0.000 0.811 70 E CB -0.450 29.271 29.700 0.034 0.000 0.762 70 E HN 0.537 nan 8.360 nan 0.000 0.450 71 S N 0.527 116.236 115.700 0.014 0.000 2.444 71 S HA -0.263 4.207 4.470 -0.000 0.000 0.244 71 S C 1.812 176.322 174.600 -0.150 0.000 1.025 71 S CA 1.284 59.453 58.200 -0.052 0.000 0.995 71 S CB -0.587 62.593 63.200 -0.034 0.000 0.781 71 S HN 0.319 nan 8.310 nan 0.000 0.496 72 Y N 1.753 121.928 120.300 -0.207 0.000 2.523 72 Y HA 0.351 4.901 4.550 -0.000 0.000 0.279 72 Y C 2.090 177.874 175.900 -0.194 0.000 1.139 72 Y CA 0.424 58.316 58.100 -0.347 0.000 1.296 72 Y CB 0.223 38.301 38.460 -0.636 0.000 1.045 72 Y HN 0.504 nan 8.280 nan 0.000 0.538 73 G N -1.083 107.733 108.800 0.027 0.000 2.339 73 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.209 73 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.209 73 G C 0.899 175.883 174.900 0.140 0.000 1.015 73 G CA -0.238 44.908 45.100 0.075 0.000 0.635 73 G HN 0.686 nan 8.290 nan 0.000 0.499 74 G N 0.085 109.030 108.800 0.243 0.000 2.684 74 G HA2 0.566 4.526 3.960 -0.000 0.000 0.255 74 G HA3 0.566 4.526 3.960 -0.000 0.000 0.255 74 G C 0.239 175.183 174.900 0.074 0.000 1.219 74 G CA 1.295 46.500 45.100 0.176 0.000 0.901 74 G HN 1.768 nan 8.290 nan 0.000 0.548 75 S N -0.929 114.773 115.700 0.002 0.000 2.546 75 S HA 0.492 4.962 4.470 -0.000 0.000 0.272 75 S C -1.044 173.516 174.600 -0.066 0.000 1.140 75 S CA -0.813 57.383 58.200 -0.007 0.000 0.920 75 S CB 1.454 64.660 63.200 0.011 0.000 1.083 75 S HN 0.433 nan 8.310 nan 0.000 0.476 76 I N 5.100 125.678 120.570 0.014 0.000 2.312 76 I HA 0.390 4.560 4.170 -0.000 0.000 0.291 76 I C 0.978 177.189 176.117 0.156 0.000 1.031 76 I CA -0.309 61.008 61.300 0.028 0.000 1.293 76 I CB 0.950 38.974 38.000 0.041 0.000 1.403 76 I HN 0.787 nan 8.210 nan 0.000 0.484 77 H N 2.802 121.887 119.070 0.024 0.000 2.329 77 H HA 0.221 4.777 4.556 -0.000 0.000 0.306 77 H C 0.517 175.866 175.328 0.034 0.000 1.062 77 H CA 0.593 56.656 56.048 0.025 0.000 1.364 77 H CB 0.174 29.944 29.762 0.014 0.000 1.409 77 H HN 0.586 nan 8.280 nan 0.000 0.519 78 S N -0.686 115.115 115.700 0.169 0.000 2.618 78 S HA 0.502 4.971 4.470 -0.000 0.000 0.277 78 S C -0.782 173.883 174.600 0.109 0.000 1.138 78 S CA -1.067 57.202 58.200 0.116 0.000 0.844 78 S CB 2.409 65.660 63.200 0.085 0.000 1.127 78 S HN -0.100 nan 8.310 nan 0.000 0.474 79 V N 2.580 122.564 119.914 0.116 0.000 2.368 79 V HA 0.249 4.369 4.120 -0.000 0.000 0.266 79 V C 0.037 176.177 176.094 0.076 0.000 1.045 79 V CA -0.220 62.153 62.300 0.122 0.000 0.899 79 V CB 0.796 32.716 31.823 0.161 0.000 1.006 79 V HN 0.929 nan 8.190 nan 0.000 0.470 80 D N 3.130 123.567 120.400 0.062 0.000 2.213 80 D HA 0.064 4.704 4.640 -0.000 0.000 0.205 80 D C 0.784 177.105 176.300 0.035 0.000 0.961 80 D CA 0.850 54.875 54.000 0.042 0.000 0.853 80 D CB 0.822 41.642 40.800 0.032 0.000 0.967 80 D HN 0.724 nan 8.370 nan 0.000 0.496 81 E N -0.180 120.046 120.200 0.042 0.000 2.380 81 E HA 0.356 4.706 4.350 -0.000 0.000 0.281 81 E C -1.828 174.799 176.600 0.045 0.000 0.999 81 E CA -0.577 55.843 56.400 0.034 0.000 0.800 81 E CB 2.058 31.773 29.700 0.024 0.000 1.228 81 E HN -0.176 nan 8.360 nan 0.000 0.436 82 V N -0.061 119.874 119.914 0.034 0.000 3.007 82 V HA 0.758 4.878 4.120 -0.000 0.000 0.311 82 V C -0.802 175.305 176.094 0.022 0.000 1.120 82 V CA -0.877 61.445 62.300 0.037 0.000 0.980 82 V CB 1.699 33.541 31.823 0.031 0.000 1.033 82 V HN 0.438 nan 8.190 nan 0.000 0.429 83 V N 1.545 121.473 119.914 0.024 0.000 2.525 83 V HA 0.917 5.037 4.120 -0.000 0.000 0.299 83 V C 0.105 176.209 176.094 0.016 0.000 1.034 83 V CA -0.162 62.148 62.300 0.016 0.000 0.863 83 V CB 1.513 33.344 31.823 0.014 0.000 0.999 83 V HN 1.399 nan 8.190 nan 0.000 0.423 84 A N 3.281 126.107 122.820 0.009 0.000 2.359 84 A HA 1.049 5.369 4.320 -0.000 0.000 0.303 84 A C 0.105 177.691 177.584 0.005 0.000 1.066 84 A CA 0.101 52.143 52.037 0.008 0.000 0.730 84 A CB 1.670 20.672 19.000 0.003 0.000 1.211 84 A HN 1.997 nan 8.150 nan 0.000 0.439 85 G N 0.667 109.471 108.800 0.006 0.000 2.357 85 G HA2 0.133 4.093 3.960 -0.000 0.000 0.289 85 G HA3 0.133 4.093 3.960 -0.000 0.000 0.289 85 G C 0.449 175.351 174.900 0.004 0.000 1.302 85 G CA -0.033 45.069 45.100 0.004 0.000 0.936 85 G HN 0.812 nan 8.290 nan 0.000 0.513 86 R N -0.735 119.767 120.500 0.003 0.000 2.090 86 R HA 0.138 4.478 4.340 -0.000 0.000 0.228 86 R C 1.293 177.594 176.300 0.003 0.000 1.110 86 R CA 2.109 58.211 56.100 0.003 0.000 0.973 86 R CB -0.246 30.055 30.300 0.002 0.000 0.869 86 R HN 0.720 nan 8.270 nan 0.000 0.440 90 E N 2.403 122.605 120.200 0.003 0.000 2.409 90 E HA 0.173 4.523 4.350 -0.000 0.000 0.257 90 E C 0.264 176.866 176.600 0.003 0.000 1.150 90 E CA -0.237 56.165 56.400 0.003 0.000 0.942 90 E CB 1.056 30.758 29.700 0.002 0.000 0.979 90 E HN 0.793 nan 8.360 nan 0.000 0.447 91 E N 1.140 121.342 120.200 0.003 0.000 2.316 91 E HA 0.145 4.495 4.350 -0.000 0.000 0.275 91 E C -0.630 175.971 176.600 0.002 0.000 1.029 91 E CA -0.387 56.014 56.400 0.003 0.000 0.871 91 E CB 1.061 30.764 29.700 0.003 0.000 1.022 91 E HN 0.255 nan 8.360 nan 0.000 0.418 92 V N 3.244 123.159 119.914 0.001 0.000 2.407 92 V HA 0.423 4.543 4.120 -0.000 0.000 0.278 92 V C -0.043 176.051 176.094 0.001 0.000 1.037 92 V CA -0.144 62.156 62.300 0.001 0.000 0.900 92 V CB 1.091 32.914 31.823 0.000 0.000 0.983 92 V HN 0.746 nan 8.190 nan 0.000 0.459 93 T N 2.757 117.312 114.554 0.001 0.000 2.909 93 T HA 0.713 5.063 4.350 -0.000 0.000 0.286 93 T C -0.022 174.679 174.700 0.000 0.000 1.002 93 T CA -0.028 62.073 62.100 0.001 0.000 1.074 93 T CB 1.480 70.349 68.868 0.001 0.000 0.984 93 T HN 1.363 nan 8.240 nan 0.000 0.495 94 T N 1.658 116.212 114.554 0.000 0.000 2.886 94 T HA 0.551 4.901 4.350 -0.000 0.000 0.330 94 T C -2.391 172.309 174.700 0.000 0.000 1.488 94 T CA -1.005 61.095 62.100 0.000 0.000 1.054 94 T CB 0.514 69.382 68.868 -0.000 0.000 1.348 94 T HN 0.928 nan 8.240 nan 0.000 0.489 95 P HA 0.000 nan 4.420 nan 0.000 0.216 95 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 95 P CB 0.000 31.700 31.700 -0.000 0.000 0.726