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 2euc_1_B DATA FIRST_RESID 2 DATA SEQUENCE QYFSPEQQYN AWIVSDLVKQ IFHKRAGCSP GIHELAVFAE EHFHIDIDFV DATA SEQUENCE FSIIXNIGDI EFALTDEIEK KLSGYLSTLL PYVTADXFET SKANAHAFLS DATA SEQUENCE XXXXXAAYHL FV 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.653 176.000 -0.578 0.000 1.003 2 Q CA 0.000 55.626 55.803 -0.296 0.000 1.022 2 Q CB 0.000 28.546 28.738 -0.321 0.000 1.108 3 Y N 1.861 121.824 120.300 -0.561 0.000 2.316 3 Y HA 0.581 5.131 4.550 0.000 0.000 0.331 3 Y C -1.473 174.048 175.900 -0.631 0.000 1.083 3 Y CA -0.222 57.602 58.100 -0.460 0.000 1.206 3 Y CB 0.522 38.870 38.460 -0.186 0.000 1.195 3 Y HN 0.464 nan 8.280 nan 0.000 0.497 4 F N 4.035 123.442 119.950 -0.906 0.000 2.539 4 F HA 0.328 4.855 4.527 0.000 0.000 0.328 4 F C 0.114 175.404 175.800 -0.850 0.000 1.148 4 F CA -1.265 56.350 58.000 -0.641 0.000 0.940 4 F CB 1.218 40.063 39.000 -0.257 0.000 1.194 4 F HN 0.530 nan 8.300 nan 0.000 0.438 5 S N 2.602 118.094 115.700 -0.345 0.000 2.569 5 S HA 0.144 4.614 4.470 0.000 0.000 0.274 5 S C -2.018 172.596 174.600 0.024 0.000 1.353 5 S CA -0.737 57.436 58.200 -0.045 0.000 1.023 5 S CB 0.840 64.165 63.200 0.208 0.000 0.876 5 S HN 0.401 nan 8.310 nan 0.000 0.540 6 P HA -0.074 nan 4.420 nan 0.000 0.218 6 P C 1.374 178.567 177.300 -0.179 0.000 1.149 6 P CA 1.239 64.319 63.100 -0.034 0.000 0.817 6 P CB 0.036 31.803 31.700 0.113 0.000 0.785 7 E N -0.202 120.046 120.200 0.079 0.000 2.204 7 E HA -0.216 4.134 4.350 0.000 0.000 0.194 7 E C 1.900 178.544 176.600 0.073 0.000 0.989 7 E CA 0.986 57.461 56.400 0.125 0.000 0.824 7 E CB -0.226 29.694 29.700 0.367 0.000 0.756 7 E HN 0.292 nan 8.360 nan 0.000 0.477 8 Q N -0.202 119.679 119.800 0.136 0.000 2.137 8 Q HA -0.121 4.219 4.340 0.000 0.000 0.198 8 Q C 2.249 178.251 176.000 0.004 0.000 0.960 8 Q CA 1.104 57.000 55.803 0.154 0.000 0.847 8 Q CB 0.045 28.899 28.738 0.194 0.000 0.915 8 Q HN 0.391 nan 8.270 nan 0.000 0.448 9 Q N -0.321 119.475 119.800 -0.007 0.000 2.119 9 Q HA -0.198 4.142 4.340 0.000 0.000 0.201 9 Q C 1.725 177.742 176.000 0.029 0.000 0.972 9 Q CA 1.260 57.074 55.803 0.018 0.000 0.847 9 Q CB -0.191 28.571 28.738 0.039 0.000 0.903 9 Q HN 0.358 nan 8.270 nan 0.000 0.433 10 Y N 2.322 122.466 120.300 -0.260 0.000 2.036 10 Y HA -0.300 4.250 4.550 0.000 0.000 0.273 10 Y C 2.004 177.769 175.900 -0.224 0.000 1.135 10 Y CA 1.816 59.715 58.100 -0.336 0.000 1.106 10 Y CB -0.483 37.640 38.460 -0.561 0.000 0.976 10 Y HN 0.102 nan 8.280 nan 0.000 0.483 11 N N 0.377 118.918 118.700 -0.264 0.000 2.091 11 N HA -0.269 4.471 4.740 0.000 0.000 0.193 11 N C 1.925 177.298 175.510 -0.230 0.000 1.021 11 N CA 1.637 54.425 53.050 -0.436 0.000 0.862 11 N CB -0.664 37.254 38.487 -0.948 0.000 1.018 11 N HN 0.546 nan 8.380 nan 0.000 0.429 12 A N 1.362 124.105 122.820 -0.127 0.000 1.908 12 A HA -0.177 4.143 4.320 0.000 0.000 0.218 12 A C 2.025 179.584 177.584 -0.042 0.000 1.181 12 A CA 1.186 53.187 52.037 -0.060 0.000 0.627 12 A CB -1.045 17.902 19.000 -0.088 0.000 0.818 12 A HN 0.618 nan 8.150 nan 0.000 0.445 13 W N 0.919 122.087 121.300 -0.220 0.000 2.388 13 W HA -0.136 4.524 4.660 0.000 0.000 0.294 13 W C 1.671 178.012 176.519 -0.296 0.000 1.212 13 W CA 1.618 58.815 57.345 -0.246 0.000 1.271 13 W CB -0.409 28.900 29.460 -0.253 0.000 1.126 13 W HN 0.369 nan 8.180 nan 0.000 0.535 14 I N 0.603 121.101 120.570 -0.120 0.000 2.179 14 I HA -0.347 3.823 4.170 0.000 0.000 0.242 14 I C 2.459 178.432 176.117 -0.239 0.000 1.088 14 I CA 1.498 62.656 61.300 -0.237 0.000 1.357 14 I CB -1.282 36.483 38.000 -0.391 0.000 1.051 14 I HN -0.295 nan 8.210 nan 0.000 0.409 15 V N 0.456 120.265 119.914 -0.174 0.000 2.231 15 V HA -0.373 3.747 4.120 0.000 0.000 0.250 15 V C 2.589 178.554 176.094 -0.215 0.000 1.058 15 V CA 2.520 64.743 62.300 -0.128 0.000 1.022 15 V CB -0.906 30.903 31.823 -0.023 0.000 0.640 15 V HN 0.398 nan 8.190 nan 0.000 0.445 16 S N -0.766 114.766 115.700 -0.281 0.000 2.387 16 S HA -0.268 4.202 4.470 0.000 0.000 0.230 16 S C 1.757 176.121 174.600 -0.393 0.000 1.035 16 S CA 1.899 59.893 58.200 -0.343 0.000 1.014 16 S CB -0.443 62.512 63.200 -0.407 0.000 0.836 16 S HN 0.702 nan 8.310 nan 0.000 0.466 17 D N 0.609 120.735 120.400 -0.457 0.000 2.194 17 D HA 0.086 4.726 4.640 0.000 0.000 0.204 17 D C 1.855 178.031 176.300 -0.207 0.000 0.964 17 D CA 0.459 54.249 54.000 -0.349 0.000 0.846 17 D CB -0.025 40.601 40.800 -0.289 0.000 0.962 17 D HN 0.255 nan 8.370 nan 0.000 0.490 18 L N -0.179 120.931 121.223 -0.189 0.000 1.988 18 L HA -0.116 4.224 4.340 0.000 0.000 0.207 18 L C 2.489 179.284 176.870 -0.126 0.000 1.071 18 L CA 0.825 55.590 54.840 -0.125 0.000 0.744 18 L CB -0.747 41.251 42.059 -0.102 0.000 0.893 18 L HN 0.031 nan 8.230 nan 0.000 0.433 19 V N 0.102 119.915 119.914 -0.167 0.000 2.469 19 V HA -0.304 3.816 4.120 0.000 0.000 0.251 19 V C 2.634 178.689 176.094 -0.064 0.000 1.064 19 V CA 1.931 64.159 62.300 -0.120 0.000 1.066 19 V CB -0.340 31.417 31.823 -0.110 0.000 0.667 19 V HN 0.431 nan 8.190 nan 0.000 0.461 20 K N -0.605 119.710 120.400 -0.141 0.000 1.973 20 K HA -0.219 4.101 4.320 0.000 0.000 0.210 20 K C 2.231 178.790 176.600 -0.067 0.000 1.045 20 K CA 2.156 58.341 56.287 -0.170 0.000 0.937 20 K CB -0.307 32.063 32.500 -0.217 0.000 0.721 20 K HN 0.604 nan 8.250 nan 0.000 0.438 21 Q N 0.276 120.037 119.800 -0.064 0.000 2.197 21 Q HA -0.159 4.181 4.340 0.000 0.000 0.207 21 Q C 2.007 178.001 176.000 -0.009 0.000 0.984 21 Q CA 1.183 56.958 55.803 -0.046 0.000 0.869 21 Q CB -0.061 28.634 28.738 -0.072 0.000 0.906 21 Q HN 0.359 nan 8.270 nan 0.000 0.426 22 I N -0.274 120.305 120.570 0.015 0.000 2.493 22 I HA -0.212 3.958 4.170 0.000 0.000 0.254 22 I C 1.962 178.126 176.117 0.078 0.000 1.160 22 I CA 1.142 62.486 61.300 0.074 0.000 1.445 22 I CB -0.774 37.301 38.000 0.125 0.000 1.086 22 I HN 0.197 nan 8.210 nan 0.000 0.433 23 F N 1.395 121.203 119.950 -0.236 0.000 2.149 23 F HA -0.106 4.421 4.527 0.000 0.000 0.294 23 F C 2.019 177.734 175.800 -0.142 0.000 1.095 23 F CA 0.995 58.723 58.000 -0.454 0.000 1.276 23 F CB -0.459 38.100 39.000 -0.734 0.000 1.023 23 F HN 0.105 nan 8.300 nan 0.000 0.480 24 H N 0.551 119.728 119.070 0.179 0.000 2.982 24 H HA 0.256 4.813 4.556 0.000 0.000 0.261 24 H C 0.516 175.864 175.328 0.034 0.000 1.603 24 H CA -0.037 56.076 56.048 0.108 0.000 1.398 24 H CB -0.002 29.800 29.762 0.066 0.000 1.693 24 H HN 0.278 nan 8.280 nan 0.000 0.535 25 K N 2.588 123.080 120.400 0.153 0.000 2.163 25 K HA -0.060 4.260 4.320 0.000 0.000 0.139 25 K C 1.627 178.244 176.600 0.027 0.000 2.374 25 K CA 0.438 56.752 56.287 0.045 0.000 1.245 25 K CB -0.344 32.154 32.500 -0.003 0.000 2.645 25 K HN 0.375 nan 8.250 nan 0.000 0.442 26 R N 1.007 121.495 120.500 -0.020 0.000 2.056 26 R HA 0.346 4.686 4.340 0.000 0.000 0.227 26 R C 0.503 176.735 176.300 -0.112 0.000 1.149 26 R CA 1.357 57.410 56.100 -0.079 0.000 0.937 26 R CB -0.373 29.853 30.300 -0.123 0.000 0.835 26 R HN 0.229 nan 8.270 nan 0.000 0.430 27 A N -0.937 121.757 122.820 -0.210 0.000 2.272 27 A HA 0.437 4.757 4.320 0.000 0.000 0.275 27 A C 1.058 178.642 177.584 -0.001 0.000 1.096 27 A CA -0.030 51.913 52.037 -0.157 0.000 0.822 27 A CB 0.737 19.565 19.000 -0.286 0.000 1.088 27 A HN 0.566 nan 8.150 nan 0.000 0.495 28 G N -1.126 107.673 108.800 -0.001 0.000 2.411 28 G HA2 -0.023 3.937 3.960 0.000 0.000 0.213 28 G HA3 -0.023 3.937 3.960 0.000 0.000 0.213 28 G C 1.296 176.129 174.900 -0.111 0.000 1.166 28 G CA 1.345 46.453 45.100 0.014 0.000 0.802 28 G HN 1.183 nan 8.290 nan 0.000 0.533 29 C N 0.772 120.000 119.300 -0.120 0.000 5.573 29 C HA 0.615 5.075 4.460 0.000 0.000 0.201 29 C C 0.960 175.733 174.990 -0.362 0.000 2.543 29 C CA 0.352 59.238 59.018 -0.220 0.000 1.818 29 C CB -0.277 27.418 27.740 -0.076 0.000 1.935 29 C HN 0.693 nan 8.230 nan 0.000 0.181 30 S N -0.760 114.857 115.700 -0.138 0.000 2.537 30 S HA 0.675 5.145 4.470 0.000 0.000 0.271 30 S C -3.125 171.354 174.600 -0.202 0.000 1.148 30 S CA -0.751 57.377 58.200 -0.121 0.000 0.868 30 S CB 0.518 63.630 63.200 -0.146 0.000 1.115 30 S HN 0.646 nan 8.310 nan 0.000 0.461 31 P HA 0.396 nan 4.420 nan 0.000 0.275 31 P C 0.143 177.177 177.300 -0.444 0.000 1.262 31 P CA -0.001 62.527 63.100 -0.954 0.000 0.834 31 P CB 0.022 31.076 31.700 -1.076 0.000 1.098 32 G N -1.079 107.490 108.800 -0.385 0.000 2.571 32 G HA2 0.404 4.365 3.960 0.000 0.000 0.304 32 G HA3 0.404 4.365 3.960 0.000 0.000 0.304 32 G C 0.628 175.448 174.900 -0.133 0.000 1.314 32 G CA -0.551 44.444 45.100 -0.175 0.000 0.975 32 G HN 0.272 nan 8.290 nan 0.000 0.485 33 I N 0.426 120.959 120.570 -0.062 0.000 2.118 33 I HA -0.216 3.954 4.170 0.000 0.000 0.241 33 I C 2.196 178.369 176.117 0.093 0.000 1.070 33 I CA 1.949 63.253 61.300 0.006 0.000 1.327 33 I CB -0.986 37.011 38.000 -0.004 0.000 1.034 33 I HN 0.749 nan 8.210 nan 0.000 0.405 34 H N 0.552 119.625 119.070 0.005 0.000 2.363 34 H HA -0.087 4.469 4.556 0.000 0.000 0.301 34 H C 2.214 177.552 175.328 0.015 0.000 1.074 34 H CA 1.854 57.917 56.048 0.024 0.000 1.354 34 H CB 0.072 29.844 29.762 0.018 0.000 1.397 34 H HN 0.329 nan 8.280 nan 0.000 0.516 35 E N -0.234 119.948 120.200 -0.031 0.000 2.013 35 E HA -0.201 4.149 4.350 0.000 0.000 0.202 35 E C 2.118 178.677 176.600 -0.067 0.000 1.018 35 E CA 1.294 57.664 56.400 -0.050 0.000 0.834 35 E CB -0.290 29.388 29.700 -0.038 0.000 0.770 35 E HN 0.358 nan 8.360 nan 0.000 0.459 36 L N 0.779 121.882 121.223 -0.200 0.000 2.211 36 L HA -0.238 4.102 4.340 0.000 0.000 0.216 36 L C 1.994 178.852 176.870 -0.021 0.000 1.092 36 L CA 2.193 56.924 54.840 -0.182 0.000 0.767 36 L CB -0.671 41.207 42.059 -0.302 0.000 0.894 36 L HN 0.242 nan 8.230 nan 0.000 0.437 37 A N -1.387 121.379 122.820 -0.089 0.000 1.855 37 A HA -0.108 4.212 4.320 0.000 0.000 0.215 37 A C 2.179 179.694 177.584 -0.115 0.000 1.191 37 A CA 1.860 53.811 52.037 -0.142 0.000 0.613 37 A CB -0.996 17.908 19.000 -0.160 0.000 0.829 37 A HN 0.281 nan 8.150 nan 0.000 0.442 38 V N -1.152 118.671 119.914 -0.150 0.000 2.407 38 V HA -0.223 3.897 4.120 0.000 0.000 0.248 38 V C 2.303 178.371 176.094 -0.043 0.000 1.055 38 V CA 1.920 64.146 62.300 -0.124 0.000 1.049 38 V CB -1.148 30.585 31.823 -0.151 0.000 0.662 38 V HN 0.585 nan 8.190 nan 0.000 0.455 39 F N 1.701 121.620 119.950 -0.050 0.000 2.269 39 F HA -0.062 4.466 4.527 0.000 0.000 0.301 39 F C 2.165 178.051 175.800 0.144 0.000 1.082 39 F CA 1.252 59.300 58.000 0.081 0.000 1.360 39 F CB -0.210 39.004 39.000 0.356 0.000 1.041 39 F HN 0.088 nan 8.300 nan 0.000 0.512 40 A N -0.928 122.036 122.820 0.241 0.000 2.132 40 A HA 0.012 4.332 4.320 0.000 0.000 0.213 40 A C 2.146 179.743 177.584 0.021 0.000 1.154 40 A CA 0.808 52.946 52.037 0.169 0.000 0.753 40 A CB -0.426 18.590 19.000 0.026 0.000 0.826 40 A HN 0.365 nan 8.150 nan 0.000 0.469 41 E N 0.742 120.906 120.200 -0.059 0.000 2.045 41 E HA -0.138 4.212 4.350 0.000 0.000 0.190 41 E C 2.069 178.631 176.600 -0.063 0.000 0.968 41 E CA 1.327 57.684 56.400 -0.071 0.000 0.813 41 E CB -0.222 29.420 29.700 -0.097 0.000 0.780 41 E HN 0.855 nan 8.360 nan 0.000 0.455 42 E N -0.753 119.332 120.200 -0.190 0.000 2.106 42 E HA -0.190 4.160 4.350 0.000 0.000 0.192 42 E C 1.763 178.153 176.600 -0.350 0.000 0.984 42 E CA 1.380 57.624 56.400 -0.260 0.000 0.806 42 E CB -0.498 28.963 29.700 -0.399 0.000 0.750 42 E HN 0.415 nan 8.360 nan 0.000 0.458 43 H N -1.494 117.324 119.070 -0.420 0.000 2.465 43 H HA 0.131 4.687 4.556 0.000 0.000 0.289 43 H C 0.439 175.142 175.328 -1.041 0.000 1.022 43 H CA 0.870 56.423 56.048 -0.825 0.000 1.340 43 H CB 0.317 29.326 29.762 -1.255 0.000 1.437 43 H HN 0.162 nan 8.280 nan 0.000 0.539 44 F N -1.180 118.687 119.950 -0.137 0.000 2.772 44 F HA 0.207 4.734 4.527 0.000 0.000 0.316 44 F C 0.031 175.824 175.800 -0.012 0.000 1.114 44 F CA -0.264 57.675 58.000 -0.102 0.000 1.191 44 F CB -0.007 38.938 39.000 -0.092 0.000 1.065 44 F HN 0.130 nan 8.300 nan 0.000 0.534 45 H N 0.356 119.415 119.070 -0.017 0.000 2.690 45 H HA -0.164 4.392 4.556 0.000 0.000 0.309 45 H C -0.138 175.161 175.328 -0.049 0.000 1.138 45 H CA -0.243 55.793 56.048 -0.021 0.000 1.142 45 H CB -0.732 29.043 29.762 0.020 0.000 1.410 45 H HN -0.007 nan 8.280 nan 0.000 0.409 46 I N 1.297 121.825 120.570 -0.070 0.000 2.385 46 I HA 0.047 4.217 4.170 0.000 0.000 0.294 46 I C 0.798 176.730 176.117 -0.309 0.000 0.988 46 I CA -0.555 60.445 61.300 -0.500 0.000 1.265 46 I CB 1.246 38.841 38.000 -0.676 0.000 1.388 46 I HN 0.135 nan 8.210 nan 0.000 0.480 47 D N 6.512 126.786 120.400 -0.210 0.000 2.468 47 D HA 0.146 4.786 4.640 0.000 0.000 0.218 47 D C 1.215 177.502 176.300 -0.022 0.000 1.155 47 D CA -0.298 53.708 54.000 0.011 0.000 0.924 47 D CB 0.523 41.442 40.800 0.198 0.000 1.029 47 D HN 0.210 nan 8.370 nan 0.000 0.515 48 I N 2.464 122.912 120.570 -0.204 0.000 2.264 48 I HA -0.227 3.943 4.170 0.000 0.000 0.248 48 I C 1.514 177.410 176.117 -0.368 0.000 1.111 48 I CA 0.912 61.949 61.300 -0.439 0.000 1.382 48 I CB -0.410 37.209 38.000 -0.635 0.000 1.060 48 I HN 0.401 nan 8.210 nan 0.000 0.418 49 D N 0.595 120.920 120.400 -0.125 0.000 2.108 49 D HA -0.272 4.368 4.640 0.000 0.000 0.190 49 D C 2.044 178.390 176.300 0.076 0.000 0.995 49 D CA 1.357 55.364 54.000 0.012 0.000 0.834 49 D CB -0.693 40.151 40.800 0.073 0.000 0.967 49 D HN 0.277 nan 8.370 nan 0.000 0.446 50 F N 2.006 121.958 119.950 0.004 0.000 2.063 50 F HA -0.295 4.232 4.527 0.000 0.000 0.298 50 F C 2.295 178.099 175.800 0.007 0.000 1.109 50 F CA 1.393 59.413 58.000 0.033 0.000 1.212 50 F CB -0.640 38.408 39.000 0.081 0.000 0.973 50 F HN -0.184 nan 8.300 nan 0.000 0.480 51 V N 0.057 119.876 119.914 -0.159 0.000 2.287 51 V HA -0.327 3.793 4.120 0.000 0.000 0.248 51 V C 2.421 178.447 176.094 -0.113 0.000 1.053 51 V CA 2.070 64.222 62.300 -0.246 0.000 1.027 51 V CB -1.016 30.729 31.823 -0.130 0.000 0.646 51 V HN 0.300 nan 8.190 nan 0.000 0.447 52 F N 0.841 120.701 119.950 -0.150 0.000 2.186 52 F HA -0.104 4.423 4.527 0.000 0.000 0.299 52 F C 2.714 178.449 175.800 -0.108 0.000 1.090 52 F CA 1.208 59.135 58.000 -0.121 0.000 1.307 52 F CB -1.361 37.594 39.000 -0.075 0.000 1.019 52 F HN 0.090 nan 8.300 nan 0.000 0.489 53 S N 0.515 116.259 115.700 0.074 0.000 2.370 53 S HA -0.181 4.289 4.470 0.000 0.000 0.226 53 S C 2.235 176.798 174.600 -0.060 0.000 1.033 53 S CA 1.263 59.485 58.200 0.036 0.000 1.011 53 S CB -0.507 62.712 63.200 0.032 0.000 0.852 53 S HN 0.271 nan 8.310 nan 0.000 0.457 54 I N 1.267 121.615 120.570 -0.370 0.000 2.226 54 I HA -0.130 4.041 4.170 0.000 0.000 0.245 54 I C 0.983 177.013 176.117 -0.144 0.000 1.100 54 I CA 0.549 61.476 61.300 -0.622 0.000 1.374 54 I CB -0.292 37.219 38.000 -0.815 0.000 1.057 54 I HN 0.202 nan 8.210 nan 0.000 0.413 58 I N 1.669 122.324 120.570 0.141 0.000 2.474 58 I HA 0.453 4.623 4.170 0.000 0.000 0.287 58 I C 1.064 177.258 176.117 0.129 0.000 1.048 58 I CA 0.513 61.879 61.300 0.111 0.000 1.383 58 I CB 0.885 38.932 38.000 0.080 0.000 1.412 58 I HN 0.197 nan 8.210 nan 0.000 0.531 59 G N 4.526 113.395 108.800 0.116 0.000 2.731 59 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 59 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 59 G C -1.064 173.930 174.900 0.156 0.000 1.395 59 G CA -0.828 44.345 45.100 0.121 0.000 0.870 59 G HN 0.602 nan 8.290 nan 0.000 0.591 60 D N -0.577 119.910 120.400 0.144 0.000 2.487 60 D HA 0.815 5.455 4.640 0.000 0.000 0.262 60 D C 0.392 176.808 176.300 0.195 0.000 1.130 60 D CA -0.342 53.762 54.000 0.174 0.000 1.038 60 D CB 1.551 42.427 40.800 0.126 0.000 1.142 60 D HN 0.558 nan 8.370 nan 0.000 0.575 61 I N 0.164 120.869 120.570 0.226 0.000 3.006 61 I HA 0.132 4.302 4.170 0.000 0.000 0.306 61 I C 0.417 176.648 176.117 0.190 0.000 1.250 61 I CA -0.404 61.042 61.300 0.243 0.000 0.996 61 I CB 2.178 40.405 38.000 0.377 0.000 1.261 61 I HN 0.402 nan 8.210 nan 0.000 0.442 62 E N 3.635 123.915 120.200 0.134 0.000 2.011 62 E HA -0.042 4.308 4.350 0.000 0.000 0.191 62 E C 0.175 176.807 176.600 0.053 0.000 0.980 62 E CA 1.315 57.733 56.400 0.029 0.000 0.814 62 E CB -0.013 29.633 29.700 -0.090 0.000 0.775 62 E HN 0.432 nan 8.360 nan 0.000 0.454 63 F N 1.320 121.308 119.950 0.064 0.000 2.600 63 F HA 0.108 4.635 4.527 0.000 0.000 0.369 63 F C 0.173 176.051 175.800 0.129 0.000 1.164 63 F CA -0.283 57.747 58.000 0.050 0.000 1.375 63 F CB -0.624 38.354 39.000 -0.037 0.000 1.633 63 F HN -0.083 nan 8.300 nan 0.000 0.624 64 A N 1.747 124.765 122.820 0.330 0.000 2.915 64 A HA 0.426 4.746 4.320 0.000 0.000 0.292 64 A C 0.300 178.051 177.584 0.279 0.000 1.632 64 A CA -0.052 52.193 52.037 0.345 0.000 1.337 64 A CB -0.435 18.757 19.000 0.320 0.000 1.111 64 A HN 0.640 nan 8.150 nan 0.000 0.569 65 L N 1.232 122.615 121.223 0.267 0.000 2.879 65 L HA 0.577 4.918 4.340 0.000 0.000 0.209 65 L C 1.314 178.290 176.870 0.177 0.000 1.461 65 L CA 0.708 55.664 54.840 0.194 0.000 2.632 65 L CB 0.657 42.813 42.059 0.161 0.000 2.474 65 L HN 0.439 nan 8.230 nan 0.000 0.919 66 T N -2.891 111.730 114.554 0.113 0.000 3.786 66 T HA 0.020 4.370 4.350 0.000 0.000 0.312 66 T C 0.551 175.240 174.700 -0.019 0.000 0.902 66 T CA 0.222 62.370 62.100 0.080 0.000 1.133 66 T CB -0.280 68.639 68.868 0.084 0.000 1.109 66 T HN 0.222 nan 8.240 nan 0.000 0.521 67 D N 1.753 122.136 120.400 -0.029 0.000 2.224 67 D HA 0.018 4.658 4.640 0.000 0.000 0.205 67 D C 1.944 178.164 176.300 -0.132 0.000 0.965 67 D CA 1.039 54.987 54.000 -0.086 0.000 0.852 67 D CB 0.229 40.996 40.800 -0.056 0.000 0.947 67 D HN 0.585 nan 8.370 nan 0.000 0.494 68 E N 0.041 120.176 120.200 -0.107 0.000 2.057 68 E HA -0.018 4.332 4.350 0.000 0.000 0.190 68 E C 1.862 178.372 176.600 -0.148 0.000 0.969 68 E CA -0.048 56.229 56.400 -0.205 0.000 0.812 68 E CB 0.146 29.717 29.700 -0.215 0.000 0.777 68 E HN 0.123 nan 8.360 nan 0.000 0.455 69 I N 1.893 122.470 120.570 0.010 0.000 3.164 69 I HA -0.184 3.986 4.170 0.000 0.000 0.278 69 I C 1.663 177.820 176.117 0.066 0.000 1.320 69 I CA 1.388 62.788 61.300 0.167 0.000 1.422 69 I CB -0.360 37.788 38.000 0.247 0.000 1.066 69 I HN 0.223 nan 8.210 nan 0.000 0.503 70 E N 1.032 121.131 120.200 -0.169 0.000 2.182 70 E HA -0.149 4.201 4.350 0.000 0.000 0.195 70 E C 1.936 178.377 176.600 -0.266 0.000 0.933 70 E CA 0.255 56.369 56.400 -0.476 0.000 0.940 70 E CB 0.030 29.293 29.700 -0.728 0.000 0.945 70 E HN 0.378 nan 8.360 nan 0.000 0.477 71 K N 1.208 121.469 120.400 -0.232 0.000 2.362 71 K HA -0.173 4.147 4.320 0.000 0.000 0.202 71 K C 1.876 178.358 176.600 -0.197 0.000 1.045 71 K CA 1.536 57.716 56.287 -0.177 0.000 0.936 71 K CB -0.037 32.353 32.500 -0.184 0.000 0.747 71 K HN -0.024 nan 8.250 nan 0.000 0.467 72 K N 0.724 120.981 120.400 -0.239 0.000 2.044 72 K HA 0.110 4.430 4.320 0.000 0.000 0.204 72 K C 1.984 178.323 176.600 -0.435 0.000 1.045 72 K CA 0.621 56.672 56.287 -0.393 0.000 0.951 72 K CB -0.018 32.184 32.500 -0.496 0.000 0.738 72 K HN 0.157 nan 8.250 nan 0.000 0.443 73 L N 1.184 122.373 121.223 -0.057 0.000 2.056 73 L HA -0.170 4.170 4.340 0.000 0.000 0.207 73 L C 2.580 179.542 176.870 0.154 0.000 1.078 73 L CA 1.595 56.512 54.840 0.129 0.000 0.749 73 L CB -0.463 41.856 42.059 0.434 0.000 0.901 73 L HN 0.364 nan 8.230 nan 0.000 0.433 74 S N -0.392 115.424 115.700 0.194 0.000 2.399 74 S HA -0.121 4.349 4.470 0.000 0.000 0.231 74 S C 2.043 176.702 174.600 0.098 0.000 1.022 74 S CA 0.981 59.297 58.200 0.193 0.000 0.983 74 S CB -0.857 62.445 63.200 0.169 0.000 0.803 74 S HN 0.436 nan 8.310 nan 0.000 0.480 75 G N 0.148 108.940 108.800 -0.013 0.000 2.422 75 G HA2 -0.125 3.835 3.960 0.000 0.000 0.218 75 G HA3 -0.125 3.835 3.960 0.000 0.000 0.218 75 G C 1.211 176.204 174.900 0.155 0.000 1.146 75 G CA 0.892 45.992 45.100 0.001 0.000 0.769 75 G HN 0.559 nan 8.290 nan 0.000 0.547 76 Y N 0.610 120.964 120.300 0.090 0.000 2.220 76 Y HA 0.118 4.668 4.550 0.000 0.000 0.291 76 Y C 2.791 178.731 175.900 0.066 0.000 1.129 76 Y CA -0.135 58.013 58.100 0.080 0.000 1.161 76 Y CB -0.924 37.581 38.460 0.075 0.000 0.997 76 Y HN 0.072 nan 8.280 nan 0.000 0.522 77 L N -0.778 120.591 121.223 0.243 0.000 1.956 77 L HA -0.300 4.040 4.340 0.000 0.000 0.216 77 L C 2.430 179.388 176.870 0.146 0.000 1.073 77 L CA 1.922 56.864 54.840 0.169 0.000 0.762 77 L CB -1.022 41.139 42.059 0.169 0.000 0.889 77 L HN 0.084 nan 8.230 nan 0.000 0.433 78 S N -0.932 114.849 115.700 0.134 0.000 2.407 78 S HA -0.223 4.248 4.470 0.000 0.000 0.235 78 S C 1.921 176.586 174.600 0.109 0.000 1.036 78 S CA 1.949 60.208 58.200 0.099 0.000 1.013 78 S CB -0.458 62.791 63.200 0.083 0.000 0.820 78 S HN 0.465 nan 8.310 nan 0.000 0.476 79 T N 1.797 116.446 114.554 0.160 0.000 2.904 79 T HA 0.146 4.496 4.350 0.000 0.000 0.267 79 T C 1.578 176.429 174.700 0.251 0.000 1.059 79 T CA 0.792 63.021 62.100 0.216 0.000 1.137 79 T CB -0.146 68.884 68.868 0.270 0.000 0.879 79 T HN 0.280 nan 8.240 nan 0.000 0.467 80 L N -0.210 121.096 121.223 0.138 0.000 2.357 80 L HA 0.247 4.587 4.340 0.000 0.000 0.211 80 L C 2.233 179.180 176.870 0.127 0.000 1.075 80 L CA 0.216 55.106 54.840 0.083 0.000 0.830 80 L CB -0.337 41.660 42.059 -0.104 0.000 0.996 80 L HN 0.183 nan 8.230 nan 0.000 0.467 81 L N 0.535 121.815 121.223 0.096 0.000 2.010 81 L HA -0.244 4.096 4.340 0.000 0.000 0.219 81 L C -0.155 176.714 176.870 -0.001 0.000 1.077 81 L CA 2.002 56.882 54.840 0.068 0.000 0.773 81 L CB -1.841 40.242 42.059 0.039 0.000 0.892 81 L HN 0.211 nan 8.230 nan 0.000 0.436 82 P HA -0.217 nan 4.420 nan 0.000 0.217 82 P C 0.884 178.023 177.300 -0.267 0.000 1.151 82 P CA 1.656 64.607 63.100 -0.248 0.000 0.849 82 P CB -0.094 31.350 31.700 -0.427 0.000 0.787 83 Y N -1.709 118.627 120.300 0.060 0.000 2.490 83 Y HA 0.110 4.660 4.550 0.000 0.000 0.281 83 Y C 1.183 177.111 175.900 0.047 0.000 1.174 83 Y CA -0.378 57.763 58.100 0.069 0.000 1.295 83 Y CB -0.516 38.022 38.460 0.130 0.000 1.062 83 Y HN -0.165 nan 8.280 nan 0.000 0.522 84 V N -2.303 117.696 119.914 0.141 0.000 2.715 84 V HA 0.731 4.851 4.120 0.000 0.000 0.310 84 V C 0.221 176.360 176.094 0.074 0.000 1.054 84 V CA -0.858 61.509 62.300 0.112 0.000 0.928 84 V CB 1.316 33.218 31.823 0.132 0.000 1.007 84 V HN 0.119 nan 8.190 nan 0.000 0.437 85 T N 0.804 115.399 114.554 0.068 0.000 2.852 85 T HA 0.697 5.048 4.350 0.000 0.000 0.281 85 T C 1.385 176.125 174.700 0.067 0.000 0.993 85 T CA 0.037 62.164 62.100 0.045 0.000 0.933 85 T CB 1.338 70.227 68.868 0.035 0.000 1.187 85 T HN 1.363 nan 8.240 nan 0.000 0.559 86 A N 0.453 123.297 122.820 0.041 0.000 1.877 86 A HA 0.021 4.341 4.320 0.000 0.000 0.216 86 A C 1.169 178.823 177.584 0.118 0.000 1.186 86 A CA 1.082 53.154 52.037 0.058 0.000 0.620 86 A CB -1.071 17.943 19.000 0.024 0.000 0.822 86 A HN 0.895 nan 8.150 nan 0.000 0.443 90 E N 0.457 120.807 120.200 0.250 0.000 2.153 90 E HA -0.118 4.232 4.350 0.000 0.000 0.194 90 E C 1.769 178.412 176.600 0.072 0.000 0.988 90 E CA 1.976 58.473 56.400 0.161 0.000 0.811 90 E CB -0.519 29.277 29.700 0.160 0.000 0.746 90 E HN 0.463 nan 8.360 nan 0.000 0.466 91 T N 0.978 115.564 114.554 0.054 0.000 2.777 91 T HA -0.132 4.218 4.350 0.000 0.000 0.266 91 T C 2.127 176.841 174.700 0.024 0.000 1.040 91 T CA 1.760 63.884 62.100 0.039 0.000 1.141 91 T CB -0.196 68.689 68.868 0.028 0.000 0.868 91 T HN 0.318 nan 8.240 nan 0.000 0.444 92 S N 1.517 117.195 115.700 -0.037 0.000 2.387 92 S HA -0.005 4.465 4.470 0.000 0.000 0.226 92 S C 1.941 176.489 174.600 -0.086 0.000 1.026 92 S CA 0.606 58.778 58.200 -0.047 0.000 0.972 92 S CB -0.267 62.839 63.200 -0.157 0.000 0.814 92 S HN 0.421 nan 8.310 nan 0.000 0.477 93 K N 1.654 121.956 120.400 -0.164 0.000 2.057 93 K HA 0.058 4.379 4.320 0.000 0.000 0.207 93 K C 2.610 179.288 176.600 0.131 0.000 1.049 93 K CA 1.184 57.413 56.287 -0.095 0.000 0.931 93 K CB -0.611 31.906 32.500 0.029 0.000 0.714 93 K HN 0.491 nan 8.250 nan 0.000 0.440 94 A N 2.492 125.401 122.820 0.148 0.000 1.851 94 A HA -0.218 4.102 4.320 0.000 0.000 0.216 94 A C 1.862 179.514 177.584 0.113 0.000 1.195 94 A CA 1.769 53.914 52.037 0.180 0.000 0.622 94 A CB -0.640 18.427 19.000 0.112 0.000 0.831 94 A HN 0.260 nan 8.150 nan 0.000 0.444 95 N N 0.502 119.247 118.700 0.074 0.000 2.137 95 N HA -0.169 4.571 4.740 0.000 0.000 0.190 95 N C 1.864 177.252 175.510 -0.204 0.000 1.017 95 N CA 1.586 54.669 53.050 0.055 0.000 0.859 95 N CB -0.600 38.022 38.487 0.224 0.000 1.002 95 N HN 0.519 nan 8.380 nan 0.000 0.428 96 A N 1.070 123.692 122.820 -0.329 0.000 1.858 96 A HA -0.168 4.152 4.320 0.000 0.000 0.216 96 A C 1.861 179.200 177.584 -0.408 0.000 1.190 96 A CA 1.576 53.130 52.037 -0.804 0.000 0.617 96 A CB -1.109 17.481 19.000 -0.685 0.000 0.827 96 A HN 0.411 nan 8.150 nan 0.000 0.443 97 H N -0.349 118.723 119.070 0.003 0.000 2.387 97 H HA 0.012 4.568 4.556 0.000 0.000 0.299 97 H C 2.358 177.655 175.328 -0.053 0.000 1.099 97 H CA 1.428 57.505 56.048 0.050 0.000 1.315 97 H CB -0.110 29.719 29.762 0.112 0.000 1.380 97 H HN 0.541 nan 8.280 nan 0.000 0.513 98 A N 0.513 123.351 122.820 0.030 0.000 1.972 98 A HA -0.179 4.141 4.320 0.000 0.000 0.219 98 A C 2.007 179.545 177.584 -0.075 0.000 1.169 98 A CA 1.359 53.391 52.037 -0.009 0.000 0.635 98 A CB -0.739 18.266 19.000 0.008 0.000 0.810 98 A HN 0.510 nan 8.150 nan 0.000 0.446 99 F N -0.245 119.472 119.950 -0.388 0.000 2.456 99 F HA 0.231 4.758 4.527 0.000 0.000 0.298 99 F C 0.854 176.464 175.800 -0.316 0.000 1.104 99 F CA 0.509 58.222 58.000 -0.478 0.000 1.435 99 F CB 0.056 38.383 39.000 -1.122 0.000 1.078 99 F HN 0.044 nan 8.300 nan 0.000 0.546 100 L N 0.784 121.748 121.223 -0.431 0.000 3.036 100 L HA 0.301 4.641 4.340 0.000 0.000 0.237 100 L C -0.198 176.573 176.870 -0.166 0.000 1.319 100 L CA -0.191 54.415 54.840 -0.390 0.000 1.112 100 L CB -0.636 41.256 42.059 -0.279 0.000 1.480 100 L HN -0.000 nan 8.230 nan 0.000 0.506 108 A N 1.592 124.166 122.820 -0.411 0.000 2.312 108 A HA 0.859 5.179 4.320 0.000 0.000 0.326 108 A C -0.974 176.315 177.584 -0.491 0.000 1.172 108 A CA -0.295 51.545 52.037 -0.328 0.000 0.821 108 A CB 0.399 19.282 19.000 -0.195 0.000 1.166 108 A HN 1.014 nan 8.150 nan 0.000 0.493 109 Y N 0.333 120.518 120.300 -0.193 0.000 2.549 109 Y HA 0.394 4.944 4.550 0.000 0.000 0.339 109 Y C 0.629 176.462 175.900 -0.113 0.000 1.053 109 Y CA -0.568 57.342 58.100 -0.316 0.000 1.105 109 Y CB 1.201 39.153 38.460 -0.847 0.000 1.258 109 Y HN 0.743 nan 8.280 nan 0.000 0.478 110 H N 2.782 121.921 119.070 0.116 0.000 2.620 110 H HA 0.318 4.874 4.556 0.000 0.000 0.313 110 H C -1.490 173.984 175.328 0.243 0.000 1.075 110 H CA -0.622 55.536 56.048 0.183 0.000 1.397 110 H CB 0.813 30.688 29.762 0.188 0.000 1.446 110 H HN 0.525 nan 8.280 nan 0.000 0.493 111 L N 6.646 127.753 121.223 -0.193 0.000 2.290 111 L HA 0.165 4.505 4.340 0.000 0.000 0.284 111 L C 0.207 177.022 176.870 -0.092 0.000 1.078 111 L CA 0.024 54.822 54.840 -0.071 0.000 0.815 111 L CB -0.056 42.056 42.059 0.089 0.000 1.162 111 L HN 0.522 nan 8.230 nan 0.000 0.435 112 F N 3.060 123.037 119.950 0.045 0.000 2.602 112 F HA 0.097 4.624 4.527 0.000 0.000 0.385 112 F C 1.020 176.857 175.800 0.063 0.000 1.063 112 F CA -0.459 57.600 58.000 0.098 0.000 1.233 112 F CB 0.174 39.242 39.000 0.113 0.000 1.067 112 F HN 0.254 nan 8.300 nan 0.000 0.564 113 V N 0.000 120.083 119.914 0.281 0.000 2.409 113 V HA 0.000 4.120 4.120 0.000 0.000 0.244 113 V CA 0.000 62.401 62.300 0.168 0.000 1.235 113 V CB 0.000 31.900 31.823 0.129 0.000 1.184 113 V HN 0.000 nan 8.190 nan 0.000 0.556