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 1rgl_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYQGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.571 177.584 -0.022 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.023 0.000 0.836 1 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 2 c N 1.167 119.750 118.600 -0.029 0.000 2.319 2 c HA 0.544 5.118 4.570 0.007 0.000 0.335 2 c C 1.101 175.160 174.090 -0.052 0.000 1.274 2 c CA -0.449 55.869 56.329 -0.018 0.000 1.806 2 c CB 0.679 43.179 42.510 -0.016 0.000 2.329 2 c HN 0.877 nan 8.230 nan 0.000 0.524 3 D N 0.132 120.499 120.400 -0.054 0.000 2.234 3 D HA 0.010 4.654 4.640 0.007 0.000 0.205 3 D C -0.376 175.614 176.300 -0.515 0.000 0.962 3 D CA 1.603 55.450 54.000 -0.254 0.000 0.855 3 D CB 0.252 40.934 40.800 -0.195 0.000 0.951 3 D HN 0.674 nan 8.370 nan 0.000 0.500 4 Y N -0.686 119.652 120.300 0.064 0.000 2.470 4 Y HA 0.303 4.855 4.550 0.004 0.000 0.341 4 Y C -0.328 175.625 175.900 0.087 0.000 1.021 4 Y CA -0.844 57.304 58.100 0.080 0.000 1.025 4 Y CB 2.236 40.767 38.460 0.118 0.000 1.266 4 Y HN -0.425 nan 8.280 nan 0.000 0.448 5 T N 2.309 116.976 114.554 0.187 0.000 2.815 5 T HA 0.377 4.731 4.350 0.007 0.000 0.289 5 T C -1.010 173.755 174.700 0.108 0.000 1.000 5 T CA -0.482 61.674 62.100 0.094 0.000 0.958 5 T CB 0.248 69.132 68.868 0.026 0.000 0.944 5 T HN 0.651 nan 8.240 nan 0.000 0.442 6 c N 4.042 122.709 118.600 0.112 0.000 2.250 6 c HA 0.765 5.339 4.570 0.007 0.000 0.319 6 c C 1.694 175.818 174.090 0.057 0.000 1.124 6 c CA -0.036 56.360 56.329 0.112 0.000 1.527 6 c CB -0.965 41.672 42.510 0.211 0.000 2.001 6 c HN 1.292 nan 8.230 nan 0.000 0.435 7 G N 4.109 112.933 108.800 0.039 0.000 2.601 7 G HA2 -0.321 3.643 3.960 0.007 0.000 0.306 7 G HA3 -0.321 3.643 3.960 0.007 0.000 0.306 7 G C 1.044 175.945 174.900 0.001 0.000 1.172 7 G CA 0.717 45.831 45.100 0.023 0.000 0.966 7 G HN 0.998 nan 8.290 nan 0.000 0.542 8 S N 1.139 116.831 115.700 -0.012 0.000 2.540 8 S HA 0.284 4.759 4.470 0.007 0.000 0.218 8 S C 0.488 175.041 174.600 -0.079 0.000 0.977 8 S CA 0.212 58.391 58.200 -0.035 0.000 0.918 8 S CB 0.288 63.471 63.200 -0.028 0.000 0.806 8 S HN 0.601 nan 8.310 nan 0.000 0.496 9 N N 1.947 120.584 118.700 -0.104 0.000 2.488 9 N HA 0.278 5.023 4.740 0.007 0.000 0.274 9 N C -0.998 174.280 175.510 -0.387 0.000 1.111 9 N CA -0.269 52.620 53.050 -0.269 0.000 0.974 9 N CB 1.250 39.577 38.487 -0.267 0.000 1.089 9 N HN 0.285 nan 8.380 nan 0.000 0.465 10 c N 4.489 122.802 118.600 -0.479 0.000 2.322 10 c HA 0.599 5.173 4.570 0.007 0.000 0.324 10 c C -1.198 172.606 174.090 -0.476 0.000 1.284 10 c CA -0.549 55.575 56.329 -0.342 0.000 1.606 10 c CB -1.493 40.914 42.510 -0.171 0.000 2.251 10 c HN 0.596 nan 8.230 nan 0.000 0.502 11 Y N 3.571 123.916 120.300 0.075 0.000 2.462 11 Y HA 0.559 5.111 4.550 0.003 0.000 0.346 11 Y C 0.664 176.638 175.900 0.123 0.000 0.976 11 Y CA -0.427 57.730 58.100 0.095 0.000 1.044 11 Y CB 1.918 40.443 38.460 0.109 0.000 1.230 11 Y HN 0.762 nan 8.280 nan 0.000 0.455 12 S N -0.325 115.533 115.700 0.262 0.000 2.713 12 S HA 0.323 4.797 4.470 0.007 0.000 0.283 12 S C 0.827 175.560 174.600 0.222 0.000 1.161 12 S CA -0.369 57.937 58.200 0.178 0.000 0.999 12 S CB 1.481 64.745 63.200 0.105 0.000 1.039 12 S HN 0.605 nan 8.310 nan 0.000 0.548 13 S N 1.278 117.078 115.700 0.168 0.000 2.383 13 S HA -0.130 4.345 4.470 0.007 0.000 0.229 13 S C 2.231 176.898 174.600 0.111 0.000 1.030 13 S CA 1.557 59.862 58.200 0.176 0.000 1.002 13 S CB -0.814 62.454 63.200 0.112 0.000 0.829 13 S HN 0.923 nan 8.310 nan 0.000 0.467 14 S N 1.890 117.640 115.700 0.084 0.000 2.399 14 S HA -0.143 4.332 4.470 0.007 0.000 0.231 14 S C 1.369 176.006 174.600 0.061 0.000 1.022 14 S CA 1.136 59.371 58.200 0.058 0.000 0.983 14 S CB -0.460 62.769 63.200 0.048 0.000 0.803 14 S HN 0.354 nan 8.310 nan 0.000 0.480 15 D N 1.478 121.934 120.400 0.094 0.000 2.117 15 D HA -0.015 4.629 4.640 0.007 0.000 0.198 15 D C 2.143 178.451 176.300 0.013 0.000 0.982 15 D CA 1.030 55.084 54.000 0.091 0.000 0.828 15 D CB -0.393 40.525 40.800 0.198 0.000 0.967 15 D HN 0.334 nan 8.370 nan 0.000 0.464 16 V N 0.736 120.643 119.914 -0.012 0.000 2.358 16 V HA -0.191 3.933 4.120 0.007 0.000 0.246 16 V C 2.546 178.605 176.094 -0.057 0.000 1.047 16 V CA 1.480 63.717 62.300 -0.104 0.000 1.035 16 V CB -0.422 31.310 31.823 -0.153 0.000 0.658 16 V HN 0.121 nan 8.190 nan 0.000 0.452 17 S N -0.350 115.338 115.700 -0.020 0.000 2.368 17 S HA -0.192 4.282 4.470 0.007 0.000 0.225 17 S C 2.103 176.682 174.600 -0.035 0.000 1.030 17 S CA 1.985 60.166 58.200 -0.031 0.000 0.999 17 S CB -0.350 62.842 63.200 -0.013 0.000 0.844 17 S HN 0.695 nan 8.310 nan 0.000 0.459 18 T N 2.198 116.748 114.554 -0.006 0.000 2.777 18 T HA 0.004 4.358 4.350 0.007 0.000 0.266 18 T C 2.125 176.837 174.700 0.021 0.000 1.040 18 T CA 1.171 63.275 62.100 0.006 0.000 1.141 18 T CB -0.454 68.433 68.868 0.032 0.000 0.868 18 T HN 0.441 nan 8.240 nan 0.000 0.444 19 A N 1.304 124.157 122.820 0.055 0.000 1.877 19 A HA -0.167 4.157 4.320 0.007 0.000 0.216 19 A C 2.293 179.917 177.584 0.066 0.000 1.186 19 A CA 1.870 54.014 52.037 0.178 0.000 0.620 19 A CB -0.825 18.270 19.000 0.158 0.000 0.822 19 A HN 0.549 nan 8.150 nan 0.000 0.443 20 Q N -0.498 119.284 119.800 -0.030 0.000 2.096 20 Q HA -0.173 4.171 4.340 0.007 0.000 0.204 20 Q C 2.169 177.958 176.000 -0.351 0.000 0.982 20 Q CA 1.777 57.473 55.803 -0.179 0.000 0.850 20 Q CB -0.365 28.283 28.738 -0.150 0.000 0.901 20 Q HN 0.603 nan 8.270 nan 0.000 0.422 21 A N 0.614 123.298 122.820 -0.227 0.000 1.933 21 A HA -0.135 4.190 4.320 0.007 0.000 0.218 21 A C 2.241 179.668 177.584 -0.262 0.000 1.175 21 A CA 1.751 53.660 52.037 -0.213 0.000 0.628 21 A CB -0.901 18.023 19.000 -0.127 0.000 0.814 21 A HN 0.573 nan 8.150 nan 0.000 0.444 22 A N -0.606 122.041 122.820 -0.288 0.000 1.872 22 A HA 0.196 4.520 4.320 0.007 0.000 0.214 22 A C 2.417 179.551 177.584 -0.750 0.000 1.187 22 A CA 1.774 53.591 52.037 -0.367 0.000 0.614 22 A CB -1.344 17.558 19.000 -0.163 0.000 0.826 22 A HN 0.701 nan 8.150 nan 0.000 0.442 23 G N -1.904 106.173 108.800 -1.205 0.000 2.418 23 G HA2 -0.259 3.706 3.960 0.007 0.000 0.217 23 G HA3 -0.259 3.706 3.960 0.007 0.000 0.217 23 G C 1.555 176.043 174.900 -0.687 0.000 1.158 23 G CA 1.220 45.497 45.100 -1.372 0.000 0.771 23 G HN 0.529 nan 8.290 nan 0.000 0.545 24 Y N 1.549 121.294 120.300 -0.925 0.000 2.224 24 Y HA -0.112 4.442 4.550 0.007 0.000 0.289 24 Y C 2.763 178.469 175.900 -0.324 0.000 1.146 24 Y CA 2.078 59.742 58.100 -0.728 0.000 1.182 24 Y CB -0.014 37.995 38.460 -0.752 0.000 0.983 24 Y HN 0.203 nan 8.280 nan 0.000 0.524 25 K N 0.140 120.376 120.400 -0.274 0.000 2.026 25 K HA -0.142 4.182 4.320 0.007 0.000 0.208 25 K C 1.779 178.228 176.600 -0.252 0.000 1.048 25 K CA 1.580 57.738 56.287 -0.216 0.000 0.929 25 K CB -0.809 31.595 32.500 -0.161 0.000 0.713 25 K HN 0.266 nan 8.250 nan 0.000 0.439 26 L N 0.939 121.997 121.223 -0.274 0.000 2.042 26 L HA -0.162 4.182 4.340 0.007 0.000 0.210 26 L C 2.422 179.185 176.870 -0.178 0.000 1.076 26 L CA 2.171 56.897 54.840 -0.189 0.000 0.749 26 L CB -1.542 40.414 42.059 -0.172 0.000 0.893 26 L HN 0.497 nan 8.230 nan 0.000 0.432 27 H N 0.052 118.915 119.070 -0.344 0.000 2.352 27 H HA -0.161 4.400 4.556 0.008 0.000 0.299 27 H C 2.142 177.217 175.328 -0.422 0.000 1.097 27 H CA 2.131 57.935 56.048 -0.408 0.000 1.311 27 H CB 0.179 29.615 29.762 -0.544 0.000 1.377 27 H HN 0.422 nan 8.280 nan 0.000 0.504 28 E N -0.447 119.406 120.200 -0.577 0.000 2.110 28 E HA -0.139 4.215 4.350 0.007 0.000 0.193 28 E C 1.276 177.695 176.600 -0.301 0.000 0.988 28 E CA 1.108 57.236 56.400 -0.454 0.000 0.804 28 E CB 0.095 29.623 29.700 -0.287 0.000 0.745 28 E HN 0.610 nan 8.360 nan 0.000 0.458 29 D N -0.605 119.652 120.400 -0.238 0.000 2.363 29 D HA 0.006 4.650 4.640 0.007 0.000 0.220 29 D C 0.977 177.194 176.300 -0.139 0.000 0.994 29 D CA 0.867 54.774 54.000 -0.155 0.000 0.890 29 D CB 0.285 41.018 40.800 -0.113 0.000 0.906 29 D HN 0.286 nan 8.370 nan 0.000 0.530 30 G N 1.386 110.076 108.800 -0.185 0.000 2.221 30 G HA2 -0.296 3.668 3.960 0.007 0.000 0.265 30 G HA3 -0.296 3.668 3.960 0.007 0.000 0.265 30 G C 0.091 174.957 174.900 -0.057 0.000 1.041 30 G CA 0.485 45.506 45.100 -0.131 0.000 0.807 30 G HN 0.345 nan 8.290 nan 0.000 0.502 31 E N -0.138 120.036 120.200 -0.043 0.000 2.263 31 E HA 0.830 5.184 4.350 0.007 0.000 0.264 31 E C 0.365 177.010 176.600 0.075 0.000 0.923 31 E CA 0.147 56.554 56.400 0.012 0.000 0.802 31 E CB 1.585 31.282 29.700 -0.004 0.000 1.228 31 E HN 0.590 nan 8.360 nan 0.000 0.417 32 T N -0.821 113.808 114.554 0.125 0.000 2.864 32 T HA 0.747 5.101 4.350 0.007 0.000 0.299 32 T C -0.699 174.145 174.700 0.241 0.000 1.166 32 T CA -0.552 61.682 62.100 0.223 0.000 1.007 32 T CB 0.928 69.919 68.868 0.205 0.000 1.219 32 T HN 0.616 nan 8.240 nan 0.000 0.506 33 V N -2.234 117.899 119.914 0.365 0.000 3.007 33 V HA 1.004 5.128 4.120 0.007 0.000 0.311 33 V C 0.333 176.656 176.094 0.382 0.000 1.120 33 V CA -0.051 62.434 62.300 0.309 0.000 0.980 33 V CB 0.723 32.710 31.823 0.272 0.000 1.033 33 V HN 2.276 nan 8.190 nan 0.000 0.429 34 G N 2.398 111.351 108.800 0.254 0.000 2.699 34 G HA2 0.047 4.011 3.960 0.007 0.000 0.686 34 G HA3 0.047 4.011 3.960 0.007 0.000 0.686 34 G C 0.584 175.615 174.900 0.218 0.000 1.301 34 G CA 0.387 45.673 45.100 0.310 0.000 0.816 34 G HN 2.386 nan 8.290 nan 0.000 0.595 35 S N -0.577 115.236 115.700 0.189 0.000 2.419 35 S HA -0.108 4.366 4.470 0.007 0.000 0.233 35 S C 1.406 176.047 174.600 0.068 0.000 1.016 35 S CA 1.813 60.081 58.200 0.113 0.000 0.974 35 S CB -0.239 63.020 63.200 0.099 0.000 0.786 35 S HN 0.779 nan 8.310 nan 0.000 0.492 36 N N 1.077 119.809 118.700 0.053 0.000 2.276 36 N HA 0.257 5.002 4.740 0.007 0.000 0.212 36 N C -0.803 174.548 175.510 -0.265 0.000 1.127 36 N CA 0.212 53.183 53.050 -0.131 0.000 0.834 36 N CB 0.328 38.713 38.487 -0.169 0.000 1.014 36 N HN 0.181 nan 8.380 nan 0.000 0.491 37 S N 0.800 116.462 115.700 -0.063 0.000 3.477 37 S HA -0.219 4.255 4.470 0.007 0.000 0.426 37 S C -0.839 173.806 174.600 0.075 0.000 0.874 37 S CA 0.402 58.629 58.200 0.045 0.000 1.341 37 S CB -1.508 61.721 63.200 0.049 0.000 0.917 37 S HN 0.375 nan 8.310 nan 0.000 0.607 38 Y N 1.426 121.958 120.300 0.386 0.000 2.334 38 Y HA 0.525 5.079 4.550 0.007 0.000 0.328 38 Y C -1.803 174.471 175.900 0.624 0.000 1.130 38 Y CA -2.289 56.073 58.100 0.437 0.000 1.163 38 Y CB 0.802 39.395 38.460 0.222 0.000 1.207 38 Y HN 0.173 nan 8.280 nan 0.000 0.471 39 P HA 0.206 nan 4.420 nan 0.000 0.281 39 P C -1.224 176.322 177.300 0.411 0.000 1.249 39 P CA -0.143 63.326 63.100 0.615 0.000 0.810 39 P CB 1.034 33.036 31.700 0.502 0.000 1.008 40 H N -1.394 117.899 119.070 0.372 0.000 2.946 40 H HA 0.514 5.074 4.556 0.007 0.000 0.365 40 H C -0.353 175.163 175.328 0.313 0.000 1.197 40 H CA -1.243 54.976 56.048 0.286 0.000 1.131 40 H CB 0.785 30.619 29.762 0.120 0.000 1.849 40 H HN 0.026 nan 8.280 nan 0.000 0.555 41 K N 1.021 121.721 120.400 0.499 0.000 2.485 41 K HA 0.004 4.329 4.320 0.007 0.000 0.277 41 K C -1.218 175.555 176.600 0.289 0.000 0.990 41 K CA 0.233 56.634 56.287 0.191 0.000 0.994 41 K CB 0.055 32.612 32.500 0.095 0.000 0.906 41 K HN 0.788 nan 8.250 nan 0.000 0.488 42 Y N 3.683 123.971 120.300 -0.020 0.000 2.350 42 Y HA 0.282 4.835 4.550 0.006 0.000 0.338 42 Y C -0.702 175.255 175.900 0.095 0.000 0.961 42 Y CA -0.849 57.283 58.100 0.053 0.000 1.100 42 Y CB 1.106 39.522 38.460 -0.073 0.000 1.179 42 Y HN 0.472 nan 8.280 nan 0.000 0.454 43 N N 5.059 123.397 118.700 -0.604 0.000 2.424 43 N HA 0.068 4.813 4.740 0.007 0.000 0.271 43 N C -0.969 174.094 175.510 -0.745 0.000 0.985 43 N CA -0.457 52.357 53.050 -0.394 0.000 0.921 43 N CB 1.312 39.763 38.487 -0.059 0.000 1.149 43 N HN 0.656 nan 8.380 nan 0.000 0.492 44 N N 2.190 120.654 118.700 -0.392 0.000 3.243 44 N HA -0.045 4.699 4.740 0.007 0.000 0.310 44 N C 0.795 176.114 175.510 -0.319 0.000 1.313 44 N CA -0.268 52.567 53.050 -0.359 0.000 1.204 44 N CB -0.420 38.058 38.487 -0.015 0.000 1.483 44 N HN 0.507 nan 8.380 nan 0.000 0.553 45 Y N -1.053 119.091 120.300 -0.260 0.000 2.497 45 Y HA 0.007 4.563 4.550 0.010 0.000 0.292 45 Y C 1.269 177.031 175.900 -0.230 0.000 1.137 45 Y CA 0.767 58.754 58.100 -0.189 0.000 1.285 45 Y CB -0.308 38.076 38.460 -0.127 0.000 0.991 45 Y HN 0.263 nan 8.280 nan 0.000 0.556 46 Q N 0.886 120.327 119.800 -0.598 0.000 2.403 46 Q HA 0.192 4.536 4.340 0.007 0.000 0.203 46 Q C 1.316 176.956 176.000 -0.599 0.000 0.932 46 Q CA 0.390 55.840 55.803 -0.588 0.000 0.945 46 Q CB 0.231 28.439 28.738 -0.884 0.000 1.045 46 Q HN 0.754 nan 8.270 nan 0.000 0.511 47 G N 1.503 109.984 108.800 -0.532 0.000 2.273 47 G HA2 -0.263 3.701 3.960 0.007 0.000 0.280 47 G HA3 -0.263 3.701 3.960 0.007 0.000 0.280 47 G C -0.270 174.396 174.900 -0.390 0.000 1.047 47 G CA -0.262 44.620 45.100 -0.364 0.000 0.869 47 G HN 0.193 nan 8.290 nan 0.000 0.502 48 F N 0.050 119.738 119.950 -0.437 0.000 2.595 48 F HA 0.276 4.807 4.527 0.007 0.000 0.359 48 F C 1.173 176.591 175.800 -0.637 0.000 1.147 48 F CA -0.622 57.018 58.000 -0.600 0.000 1.341 48 F CB 0.445 38.873 39.000 -0.954 0.000 1.104 48 F HN 0.146 nan 8.300 nan 0.000 0.603 49 D N 2.414 122.713 120.400 -0.169 0.000 2.545 49 D HA 0.116 4.760 4.640 0.007 0.000 0.227 49 D C -0.960 175.348 176.300 0.013 0.000 1.150 49 D CA -0.023 53.929 54.000 -0.081 0.000 1.046 49 D CB -0.787 40.013 40.800 -0.000 0.000 1.098 49 D HN 0.056 nan 8.370 nan 0.000 0.502 50 F N 0.764 120.747 119.950 0.055 0.000 2.410 50 F HA 0.159 4.690 4.527 0.007 0.000 0.348 50 F C 1.915 177.763 175.800 0.080 0.000 1.106 50 F CA -1.317 56.699 58.000 0.028 0.000 1.163 50 F CB 1.440 40.402 39.000 -0.062 0.000 1.129 50 F HN 0.229 nan 8.300 nan 0.000 0.516 51 S N 0.605 116.466 115.700 0.268 0.000 2.593 51 S HA 0.199 4.673 4.470 0.007 0.000 0.217 51 S C 0.202 174.905 174.600 0.172 0.000 0.966 51 S CA 0.083 58.390 58.200 0.177 0.000 0.914 51 S CB -0.844 62.429 63.200 0.121 0.000 0.776 51 S HN 0.386 nan 8.310 nan 0.000 0.523 52 V N 0.477 120.526 119.914 0.225 0.000 2.732 52 V HA 0.832 4.956 4.120 0.007 0.000 0.310 52 V C 0.100 176.359 176.094 0.274 0.000 1.053 52 V CA -0.733 61.685 62.300 0.198 0.000 0.957 52 V CB 1.370 33.283 31.823 0.150 0.000 1.018 52 V HN 0.377 nan 8.190 nan 0.000 0.452 53 S N 2.652 118.429 115.700 0.129 0.000 2.617 53 S HA 0.555 5.030 4.470 0.007 0.000 0.269 53 S C 0.398 174.833 174.600 -0.275 0.000 1.292 53 S CA 0.029 58.234 58.200 0.009 0.000 1.010 53 S CB 0.970 64.163 63.200 -0.013 0.000 0.944 53 S HN 1.757 nan 8.310 nan 0.000 0.536 54 S N 1.141 116.492 115.700 -0.580 0.000 2.655 54 S HA 0.564 5.038 4.470 0.007 0.000 0.265 54 S C -2.676 171.681 174.600 -0.404 0.000 1.240 54 S CA -1.149 56.455 58.200 -0.993 0.000 0.986 54 S CB -0.884 61.778 63.200 -0.897 0.000 0.985 54 S HN 0.678 nan 8.310 nan 0.000 0.562 55 P HA 0.304 nan 4.420 nan 0.000 0.270 55 P C -1.252 175.676 177.300 -0.620 0.000 1.223 55 P CA -0.097 62.723 63.100 -0.467 0.000 0.785 55 P CB -0.006 31.516 31.700 -0.296 0.000 0.923 56 Y N 0.002 120.067 120.300 -0.390 0.000 2.468 56 Y HA 0.537 5.094 4.550 0.012 0.000 0.342 56 Y C -0.022 175.403 175.900 -0.792 0.000 1.021 56 Y CA -0.267 57.597 58.100 -0.393 0.000 1.079 56 Y CB 1.350 39.774 38.460 -0.059 0.000 1.226 56 Y HN 0.284 nan 8.280 nan 0.000 0.460 57 Y N -0.179 119.958 120.300 -0.271 0.000 2.512 57 Y HA 0.459 5.013 4.550 0.007 0.000 0.348 57 Y C -0.489 175.037 175.900 -0.624 0.000 0.990 57 Y CA -1.502 56.311 58.100 -0.479 0.000 1.033 57 Y CB 2.053 40.059 38.460 -0.756 0.000 1.259 57 Y HN 0.548 nan 8.280 nan 0.000 0.461 58 E N 2.468 122.542 120.200 -0.210 0.000 2.212 58 E HA 0.383 4.737 4.350 0.007 0.000 0.268 58 E C -1.647 174.977 176.600 0.041 0.000 0.902 58 E CA -0.875 55.392 56.400 -0.222 0.000 0.779 58 E CB 2.736 32.283 29.700 -0.254 0.000 1.172 58 E HN 0.722 nan 8.360 nan 0.000 0.409 59 W N 4.113 125.322 121.300 -0.152 0.000 2.957 59 W HA 0.357 5.020 4.660 0.006 0.000 0.336 59 W C -3.035 173.306 176.519 -0.295 0.000 1.087 59 W CA -2.522 54.774 57.345 -0.082 0.000 1.235 59 W CB 2.047 31.629 29.460 0.204 0.000 1.399 59 W HN 0.426 nan 8.180 nan 0.000 0.480 60 P HA 0.189 nan 4.420 nan 0.000 0.271 60 P C -0.668 176.153 177.300 -0.798 0.000 1.216 60 P CA 0.243 62.660 63.100 -1.139 0.000 0.776 60 P CB 1.317 32.091 31.700 -1.543 0.000 0.881 61 I N 3.366 123.647 120.570 -0.481 0.000 2.389 61 I HA 0.294 4.469 4.170 0.007 0.000 0.288 61 I C -0.905 175.087 176.117 -0.208 0.000 0.999 61 I CA -1.080 60.012 61.300 -0.347 0.000 1.129 61 I CB 0.717 38.410 38.000 -0.512 0.000 1.288 61 I HN 0.095 nan 8.210 nan 0.000 0.444 62 L N 6.698 127.895 121.223 -0.044 0.000 2.312 62 L HA 0.308 4.652 4.340 0.007 0.000 0.281 62 L C 1.565 178.587 176.870 0.254 0.000 1.070 62 L CA -0.362 54.529 54.840 0.085 0.000 0.805 62 L CB 1.847 43.951 42.059 0.076 0.000 1.174 62 L HN 0.749 nan 8.230 nan 0.000 0.434 63 S N 0.078 115.909 115.700 0.219 0.000 2.400 63 S HA -0.205 4.269 4.470 0.007 0.000 0.232 63 S C 1.893 176.547 174.600 0.089 0.000 1.025 63 S CA 1.230 59.513 58.200 0.138 0.000 0.993 63 S CB -0.396 62.812 63.200 0.014 0.000 0.808 63 S HN 0.828 nan 8.310 nan 0.000 0.478 64 S N 1.127 116.879 115.700 0.087 0.000 2.419 64 S HA 0.245 4.719 4.470 0.007 0.000 0.233 64 S C 1.874 176.520 174.600 0.078 0.000 1.016 64 S CA 1.049 59.286 58.200 0.063 0.000 0.974 64 S CB -1.137 62.096 63.200 0.054 0.000 0.786 64 S HN 1.644 nan 8.310 nan 0.000 0.492 65 G N 0.694 109.564 108.800 0.117 0.000 2.176 65 G HA2 -0.171 3.793 3.960 0.007 0.000 0.232 65 G HA3 -0.171 3.793 3.960 0.007 0.000 0.232 65 G C -0.374 174.582 174.900 0.094 0.000 0.986 65 G CA 0.091 45.261 45.100 0.116 0.000 0.643 65 G HN 0.555 nan 8.290 nan 0.000 0.522 66 D N 0.159 120.610 120.400 0.086 0.000 2.329 66 D HA 0.463 5.107 4.640 0.007 0.000 0.246 66 D C 0.678 177.042 176.300 0.106 0.000 1.111 66 D CA -0.210 53.837 54.000 0.080 0.000 0.941 66 D CB 1.966 42.803 40.800 0.062 0.000 1.169 66 D HN 0.069 nan 8.370 nan 0.000 0.441 67 V N 2.174 122.160 119.914 0.120 0.000 2.530 67 V HA -0.062 4.063 4.120 0.007 0.000 0.282 67 V C 0.051 176.265 176.094 0.199 0.000 1.048 67 V CA -0.489 61.931 62.300 0.201 0.000 0.997 67 V CB 0.430 32.377 31.823 0.207 0.000 0.987 67 V HN 0.391 nan 8.190 nan 0.000 0.477 68 Y N 4.802 125.150 120.300 0.080 0.000 2.717 68 Y HA 0.106 4.661 4.550 0.009 0.000 0.330 68 Y C 1.186 177.141 175.900 0.092 0.000 1.217 68 Y CA 0.616 58.664 58.100 -0.088 0.000 1.506 68 Y CB 0.814 38.917 38.460 -0.595 0.000 1.268 68 Y HN 0.696 nan 8.280 nan 0.000 0.561 69 S N 3.716 119.001 115.700 -0.693 0.000 2.941 69 S HA 0.621 5.095 4.470 0.007 0.000 0.251 69 S C 0.251 174.521 174.600 -0.549 0.000 1.029 69 S CA -0.084 57.859 58.200 -0.428 0.000 1.062 69 S CB -0.295 62.815 63.200 -0.150 0.000 0.977 69 S HN 1.645 nan 8.310 nan 0.000 0.552 70 G N -0.279 107.856 108.800 -1.108 0.000 2.498 70 G HA2 0.445 4.410 3.960 0.007 0.000 0.651 70 G HA3 0.445 4.410 3.960 0.007 0.000 0.651 70 G C 0.140 174.893 174.900 -0.246 0.000 1.284 70 G CA -0.231 44.625 45.100 -0.406 0.000 0.950 70 G HN 2.114 nan 8.290 nan 0.000 0.511 71 G N -1.663 107.153 108.800 0.026 0.000 2.756 71 G HA2 0.347 4.311 3.960 0.007 0.000 0.678 71 G HA3 0.347 4.311 3.960 0.007 0.000 0.678 71 G C 0.379 175.426 174.900 0.245 0.000 1.349 71 G CA 0.801 45.947 45.100 0.075 0.000 0.847 71 G HN 2.322 nan 8.290 nan 0.000 0.548 72 S N 0.851 116.657 115.700 0.177 0.000 2.525 72 S HA 0.458 4.932 4.470 0.007 0.000 0.285 72 S C -0.130 174.582 174.600 0.186 0.000 1.283 72 S CA 0.008 58.304 58.200 0.160 0.000 1.072 72 S CB 0.767 64.021 63.200 0.090 0.000 0.867 72 S HN 0.615 nan 8.310 nan 0.000 0.492 73 P HA 0.247 nan 4.420 nan 0.000 0.255 73 P C 0.899 178.071 177.300 -0.214 0.000 1.248 73 P CA 0.509 63.426 63.100 -0.306 0.000 0.807 73 P CB -0.535 30.792 31.700 -0.621 0.000 1.150 74 G N 0.742 109.508 108.800 -0.056 0.000 2.698 74 G HA2 -0.116 3.848 3.960 0.007 0.000 0.233 74 G HA3 -0.116 3.848 3.960 0.007 0.000 0.233 74 G C 0.719 175.616 174.900 -0.006 0.000 1.352 74 G CA -0.114 44.972 45.100 -0.024 0.000 0.879 74 G HN 0.363 nan 8.290 nan 0.000 0.567 75 A N -0.970 121.868 122.820 0.030 0.000 2.288 75 A HA 0.472 4.797 4.320 0.007 0.000 0.216 75 A C 0.592 178.207 177.584 0.051 0.000 1.199 75 A CA 1.252 53.348 52.037 0.098 0.000 0.891 75 A CB 0.229 19.296 19.000 0.111 0.000 0.923 75 A HN 0.625 nan 8.150 nan 0.000 0.500 76 D N 1.103 121.495 120.400 -0.014 0.000 2.210 76 D HA 0.519 5.163 4.640 0.007 0.000 0.249 76 D C -0.091 176.084 176.300 -0.209 0.000 1.062 76 D CA 0.088 54.048 54.000 -0.067 0.000 0.891 76 D CB 0.940 41.743 40.800 0.005 0.000 1.186 76 D HN 0.103 nan 8.370 nan 0.000 0.432 77 R N 0.673 121.023 120.500 -0.250 0.000 2.725 77 R HA 0.527 4.871 4.340 0.007 0.000 0.277 77 R C -1.035 175.044 176.300 -0.368 0.000 0.987 77 R CA -0.988 54.911 56.100 -0.334 0.000 0.901 77 R CB 1.706 31.797 30.300 -0.349 0.000 1.207 77 R HN 0.186 nan 8.270 nan 0.000 0.463 78 V N 2.237 121.980 119.914 -0.285 0.000 2.472 78 V HA 0.366 4.490 4.120 0.007 0.000 0.290 78 V C -0.293 175.660 176.094 -0.235 0.000 1.037 78 V CA -0.652 61.506 62.300 -0.237 0.000 0.908 78 V CB 2.035 33.816 31.823 -0.071 0.000 0.985 78 V HN 0.418 nan 8.190 nan 0.000 0.454 79 V N 6.730 126.422 119.914 -0.371 0.000 2.384 79 V HA 0.566 4.691 4.120 0.007 0.000 0.287 79 V C -0.462 175.452 176.094 -0.300 0.000 1.020 79 V CA -0.512 61.482 62.300 -0.510 0.000 0.850 79 V CB 1.118 32.405 31.823 -0.893 0.000 0.987 79 V HN 0.754 nan 8.190 nan 0.000 0.436 80 F N 3.248 123.137 119.950 -0.102 0.000 2.593 80 F HA 0.853 5.384 4.527 0.006 0.000 0.320 80 F C -0.228 175.668 175.800 0.160 0.000 1.060 80 F CA -1.205 56.790 58.000 -0.009 0.000 0.940 80 F CB 1.282 40.286 39.000 0.008 0.000 1.268 80 F HN 0.481 nan 8.300 nan 0.000 0.475 81 N N -0.067 118.852 118.700 0.365 0.000 2.604 81 N HA 0.224 4.968 4.740 0.007 0.000 0.297 81 N C 0.487 176.265 175.510 0.445 0.000 1.266 81 N CA -0.452 52.774 53.050 0.293 0.000 0.961 81 N CB 0.514 39.077 38.487 0.126 0.000 1.166 81 N HN 0.782 nan 8.380 nan 0.000 0.601 82 E N -0.719 119.696 120.200 0.358 0.000 2.219 82 E HA -0.105 4.250 4.350 0.007 0.000 0.198 82 E C 0.208 177.045 176.600 0.396 0.000 0.998 82 E CA 1.259 57.916 56.400 0.429 0.000 0.818 82 E CB -0.220 29.663 29.700 0.305 0.000 0.741 82 E HN 0.511 nan 8.360 nan 0.000 0.477 83 N N 0.726 119.549 118.700 0.204 0.000 2.276 83 N HA -0.021 4.724 4.740 0.007 0.000 0.212 83 N C -0.314 175.091 175.510 -0.175 0.000 1.127 83 N CA 0.158 53.239 53.050 0.050 0.000 0.834 83 N CB 0.159 38.666 38.487 0.033 0.000 1.014 83 N HN 0.103 nan 8.380 nan 0.000 0.491 84 N N 1.185 119.690 118.700 -0.324 0.000 2.735 84 N HA -0.208 4.536 4.740 0.007 0.000 0.248 84 N C -1.084 174.268 175.510 -0.264 0.000 1.083 84 N CA 0.716 53.360 53.050 -0.678 0.000 0.703 84 N CB -1.198 36.502 38.487 -1.312 0.000 1.005 84 N HN 0.459 nan 8.380 nan 0.000 0.550 85 Q N 0.066 119.831 119.800 -0.058 0.000 2.312 85 Q HA 0.440 4.784 4.340 0.007 0.000 0.263 85 Q C -0.271 175.746 176.000 0.028 0.000 0.995 85 Q CA -1.057 54.733 55.803 -0.022 0.000 0.853 85 Q CB 1.768 30.513 28.738 0.012 0.000 1.300 85 Q HN 0.295 nan 8.270 nan 0.000 0.448 86 L N 2.052 123.268 121.223 -0.012 0.000 2.477 86 L HA 0.135 4.479 4.340 0.007 0.000 0.272 86 L C 0.400 177.210 176.870 -0.099 0.000 1.157 86 L CA 0.753 55.568 54.840 -0.042 0.000 0.889 86 L CB 0.628 42.654 42.059 -0.054 0.000 1.158 86 L HN 0.879 nan 8.230 nan 0.000 0.473 87 A N 3.685 126.351 122.820 -0.256 0.000 1.901 87 A HA 0.670 4.994 4.320 0.007 0.000 0.210 87 A C 0.922 178.129 177.584 -0.627 0.000 1.208 87 A CA 0.863 52.565 52.037 -0.559 0.000 0.644 87 A CB -0.421 17.927 19.000 -1.088 0.000 0.863 87 A HN 0.971 nan 8.150 nan 0.000 0.454 88 G N -2.552 105.897 108.800 -0.586 0.000 2.322 88 G HA2 0.451 4.415 3.960 0.007 0.000 0.295 88 G HA3 0.451 4.415 3.960 0.007 0.000 0.295 88 G C -1.868 172.780 174.900 -0.421 0.000 1.369 88 G CA 0.030 44.924 45.100 -0.344 0.000 0.821 88 G HN 0.583 nan 8.290 nan 0.000 0.536 89 V N 1.200 120.887 119.914 -0.379 0.000 2.444 89 V HA 0.712 4.837 4.120 0.007 0.000 0.294 89 V C 0.286 176.184 176.094 -0.327 0.000 1.022 89 V CA -0.508 61.528 62.300 -0.440 0.000 0.850 89 V CB 0.833 32.272 31.823 -0.639 0.000 0.992 89 V HN 0.931 nan 8.190 nan 0.000 0.426 90 I N 1.291 121.646 120.570 -0.359 0.000 3.145 90 I HA 0.954 5.128 4.170 0.007 0.000 0.313 90 I C -0.554 175.495 176.117 -0.113 0.000 1.122 90 I CA -0.584 60.535 61.300 -0.301 0.000 0.987 90 I CB 2.698 40.385 38.000 -0.522 0.000 1.236 90 I HN 0.534 nan 8.210 nan 0.000 0.453 91 T N -0.602 113.999 114.554 0.079 0.000 2.894 91 T HA 0.398 4.752 4.350 0.007 0.000 0.309 91 T C 0.013 174.804 174.700 0.151 0.000 1.208 91 T CA -0.359 61.820 62.100 0.131 0.000 1.016 91 T CB 1.225 70.138 68.868 0.074 0.000 1.192 91 T HN 0.724 nan 8.240 nan 0.000 0.491 92 H N 1.692 120.800 119.070 0.064 0.000 2.535 92 H HA 0.176 4.736 4.556 0.007 0.000 0.273 92 H C 0.804 176.110 175.328 -0.038 0.000 0.983 92 H CA 0.562 56.525 56.048 -0.141 0.000 1.238 92 H CB 0.096 29.732 29.762 -0.209 0.000 1.412 92 H HN 0.479 nan 8.280 nan 0.000 0.562 93 T N 0.588 115.214 114.554 0.120 0.000 2.792 93 T HA 0.217 4.571 4.350 0.007 0.000 0.286 93 T C 1.125 175.864 174.700 0.066 0.000 0.970 93 T CA 0.997 63.143 62.100 0.077 0.000 1.187 93 T CB 0.086 68.991 68.868 0.063 0.000 0.915 93 T HN 0.651 nan 8.240 nan 0.000 0.529 94 G N 2.168 110.999 108.800 0.051 0.000 2.136 94 G HA2 0.019 3.984 3.960 0.007 0.000 0.242 94 G HA3 0.019 3.984 3.960 0.007 0.000 0.242 94 G C 0.071 175.006 174.900 0.058 0.000 0.989 94 G CA -0.134 44.995 45.100 0.047 0.000 0.682 94 G HN 1.162 nan 8.290 nan 0.000 0.522 95 A N -0.310 122.548 122.820 0.063 0.000 2.401 95 A HA 0.930 5.254 4.320 0.007 0.000 0.310 95 A C 0.322 177.930 177.584 0.040 0.000 1.075 95 A CA 0.551 52.632 52.037 0.073 0.000 0.746 95 A CB 1.378 20.445 19.000 0.112 0.000 1.277 95 A HN 1.750 nan 8.150 nan 0.000 0.425 96 S N 0.886 116.609 115.700 0.039 0.000 2.632 96 S HA 0.748 5.222 4.470 0.007 0.000 0.271 96 S C 0.946 175.545 174.600 -0.001 0.000 1.260 96 S CA 0.141 58.349 58.200 0.012 0.000 1.010 96 S CB 0.928 64.138 63.200 0.016 0.000 0.965 96 S HN 2.672 nan 8.310 nan 0.000 0.534 97 G N 2.084 110.864 108.800 -0.033 0.000 2.574 97 G HA2 -0.321 3.643 3.960 0.007 0.000 0.286 97 G HA3 -0.321 3.643 3.960 0.007 0.000 0.286 97 G C 0.358 175.187 174.900 -0.118 0.000 1.212 97 G CA 0.348 45.417 45.100 -0.051 0.000 0.979 97 G HN 0.775 nan 8.290 nan 0.000 0.557 98 N N 1.880 120.543 118.700 -0.062 0.000 2.270 98 N HA 0.047 4.791 4.740 0.007 0.000 0.198 98 N C 0.626 176.160 175.510 0.041 0.000 1.117 98 N CA 0.263 53.269 53.050 -0.074 0.000 0.845 98 N CB -0.087 38.426 38.487 0.043 0.000 0.980 98 N HN 0.524 nan 8.380 nan 0.000 0.486 99 N N -0.421 118.323 118.700 0.074 0.000 2.347 99 N HA 0.288 5.032 4.740 0.007 0.000 0.253 99 N C -0.773 174.734 175.510 -0.005 0.000 1.274 99 N CA 0.245 53.385 53.050 0.151 0.000 0.941 99 N CB 0.574 39.183 38.487 0.204 0.000 1.200 99 N HN -0.080 nan 8.380 nan 0.000 0.514 100 F N -1.008 119.110 119.950 0.280 0.000 2.664 100 F HA 0.648 5.176 4.527 0.001 0.000 0.329 100 F C -0.252 175.717 175.800 0.281 0.000 1.090 100 F CA -0.945 57.195 58.000 0.233 0.000 0.978 100 F CB 1.280 40.411 39.000 0.218 0.000 1.378 100 F HN 0.139 nan 8.300 nan 0.000 0.495 101 V N -1.879 118.241 119.914 0.343 0.000 3.007 101 V HA 0.616 4.740 4.120 0.007 0.000 0.311 101 V C -0.929 175.062 176.094 -0.172 0.000 1.120 101 V CA -0.963 61.413 62.300 0.126 0.000 0.980 101 V CB 1.821 33.705 31.823 0.101 0.000 1.033 101 V HN 0.780 nan 8.190 nan 0.000 0.429 102 E N 1.223 121.200 120.200 -0.373 0.000 2.349 102 E HA 0.380 4.734 4.350 0.007 0.000 0.265 102 E C -0.741 175.772 176.600 -0.146 0.000 1.064 102 E CA -0.494 55.661 56.400 -0.409 0.000 0.886 102 E CB 1.484 30.925 29.700 -0.431 0.000 1.036 102 E HN 0.847 nan 8.360 nan 0.000 0.413 103 c N 2.601 121.148 118.600 -0.087 0.000 2.527 103 c HA 0.212 4.787 4.570 0.007 0.000 0.396 103 c C 1.117 175.256 174.090 0.082 0.000 1.289 103 c CA -0.556 55.794 56.329 0.035 0.000 2.047 103 c CB -0.406 42.159 42.510 0.092 0.000 2.568 103 c HN 0.710 nan 8.230 nan 0.000 0.573 104 T N 0.000 114.594 114.554 0.067 0.000 3.816 104 T HA 0.000 4.354 4.350 0.007 0.000 0.228 104 T CA 0.000 62.122 62.100 0.036 0.000 1.349 104 T CB 0.000 68.876 68.868 0.013 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658