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 3gsp_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF 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 0.000 177.567 177.584 -0.029 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.027 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.031 0.000 0.831 2 c N 1.262 119.842 118.600 -0.033 0.000 2.452 2 c HA 0.450 5.022 4.570 0.002 0.000 0.379 2 c C 1.255 175.307 174.090 -0.063 0.000 1.275 2 c CA -0.258 56.055 56.329 -0.027 0.000 2.056 2 c CB 0.250 42.747 42.510 -0.022 0.000 2.506 2 c HN 0.870 nan 8.230 nan 0.000 0.560 3 D N -0.129 120.230 120.400 -0.068 0.000 2.213 3 D HA 0.026 4.668 4.640 0.002 0.000 0.205 3 D C -0.370 175.604 176.300 -0.542 0.000 0.961 3 D CA 1.560 55.399 54.000 -0.267 0.000 0.853 3 D CB 0.196 40.872 40.800 -0.206 0.000 0.967 3 D HN 0.674 nan 8.370 nan 0.000 0.496 4 Y N -0.574 119.764 120.300 0.064 0.000 2.386 4 Y HA 0.307 4.859 4.550 0.002 0.000 0.334 4 Y C -0.338 175.614 175.900 0.087 0.000 1.002 4 Y CA -0.770 57.378 58.100 0.080 0.000 1.068 4 Y CB 2.244 40.773 38.460 0.115 0.000 1.203 4 Y HN -0.428 nan 8.280 nan 0.000 0.443 5 T N 2.909 117.568 114.554 0.175 0.000 2.809 5 T HA 0.355 4.707 4.350 0.002 0.000 0.296 5 T C -0.932 173.833 174.700 0.108 0.000 1.015 5 T CA -0.436 61.717 62.100 0.089 0.000 0.954 5 T CB -0.047 68.839 68.868 0.029 0.000 0.950 5 T HN 0.650 nan 8.240 nan 0.000 0.450 6 c N 4.136 122.804 118.600 0.113 0.000 2.250 6 c HA 0.775 5.347 4.570 0.002 0.000 0.319 6 c C 1.649 175.779 174.090 0.066 0.000 1.124 6 c CA -0.256 56.145 56.329 0.120 0.000 1.527 6 c CB -1.028 41.608 42.510 0.210 0.000 2.001 6 c HN 1.278 nan 8.230 nan 0.000 0.435 7 G N 3.922 112.753 108.800 0.052 0.000 2.565 7 G HA2 -0.320 3.641 3.960 0.002 0.000 0.295 7 G HA3 -0.320 3.641 3.960 0.002 0.000 0.295 7 G C 1.089 175.993 174.900 0.006 0.000 1.165 7 G CA 0.772 45.892 45.100 0.033 0.000 0.977 7 G HN 1.239 nan 8.290 nan 0.000 0.546 8 S N 0.657 116.351 115.700 -0.010 0.000 2.540 8 S HA 0.271 4.742 4.470 0.002 0.000 0.218 8 S C 0.572 175.124 174.600 -0.080 0.000 0.977 8 S CA 0.588 58.768 58.200 -0.034 0.000 0.918 8 S CB 0.142 63.327 63.200 -0.024 0.000 0.806 8 S HN 0.611 nan 8.310 nan 0.000 0.496 9 N N 1.865 120.500 118.700 -0.108 0.000 2.458 9 N HA 0.261 5.003 4.740 0.002 0.000 0.270 9 N C -1.125 174.140 175.510 -0.408 0.000 1.102 9 N CA -0.224 52.661 53.050 -0.275 0.000 0.967 9 N CB 1.255 39.586 38.487 -0.260 0.000 1.078 9 N HN 0.327 nan 8.380 nan 0.000 0.471 10 c N 4.829 123.138 118.600 -0.486 0.000 2.281 10 c HA 0.567 5.138 4.570 0.002 0.000 0.325 10 c C -1.123 172.683 174.090 -0.473 0.000 1.282 10 c CA -0.556 55.563 56.329 -0.351 0.000 1.640 10 c CB -1.570 40.836 42.510 -0.173 0.000 2.288 10 c HN 0.575 nan 8.230 nan 0.000 0.507 11 Y N 3.570 123.913 120.300 0.073 0.000 2.446 11 Y HA 0.586 5.137 4.550 0.003 0.000 0.345 11 Y C 0.681 176.654 175.900 0.121 0.000 0.984 11 Y CA -0.478 57.679 58.100 0.095 0.000 1.058 11 Y CB 1.854 40.381 38.460 0.111 0.000 1.220 11 Y HN 0.741 nan 8.280 nan 0.000 0.455 12 S N -0.507 115.354 115.700 0.268 0.000 2.745 12 S HA 0.365 4.836 4.470 0.002 0.000 0.292 12 S C 0.739 175.467 174.600 0.214 0.000 1.133 12 S CA -0.436 57.869 58.200 0.175 0.000 0.998 12 S CB 1.497 64.759 63.200 0.103 0.000 1.087 12 S HN 0.571 nan 8.310 nan 0.000 0.551 13 S N 1.046 116.840 115.700 0.157 0.000 2.399 13 S HA -0.082 4.390 4.470 0.002 0.000 0.231 13 S C 2.020 176.678 174.600 0.096 0.000 1.022 13 S CA 1.488 59.784 58.200 0.159 0.000 0.983 13 S CB -0.660 62.599 63.200 0.099 0.000 0.803 13 S HN 0.712 nan 8.310 nan 0.000 0.480 14 S N 1.643 117.388 115.700 0.076 0.000 2.368 14 S HA -0.108 4.364 4.470 0.002 0.000 0.224 14 S C 1.526 176.157 174.600 0.052 0.000 1.029 14 S CA 1.071 59.301 58.200 0.050 0.000 0.988 14 S CB -0.410 62.817 63.200 0.045 0.000 0.838 14 S HN 0.477 nan 8.310 nan 0.000 0.462 15 D N 1.221 121.671 120.400 0.085 0.000 2.097 15 D HA -0.066 4.576 4.640 0.002 0.000 0.195 15 D C 2.105 178.409 176.300 0.006 0.000 0.989 15 D CA 0.882 54.931 54.000 0.082 0.000 0.827 15 D CB -0.514 40.401 40.800 0.192 0.000 0.966 15 D HN 0.213 nan 8.370 nan 0.000 0.456 16 V N 0.929 120.836 119.914 -0.013 0.000 2.295 16 V HA -0.210 3.911 4.120 0.002 0.000 0.246 16 V C 2.564 178.617 176.094 -0.068 0.000 1.049 16 V CA 1.675 63.913 62.300 -0.102 0.000 1.024 16 V CB -0.625 31.112 31.823 -0.144 0.000 0.648 16 V HN 0.124 nan 8.190 nan 0.000 0.447 17 S N -0.214 115.466 115.700 -0.034 0.000 2.370 17 S HA -0.219 4.253 4.470 0.002 0.000 0.226 17 S C 2.086 176.654 174.600 -0.053 0.000 1.033 17 S CA 2.037 60.207 58.200 -0.050 0.000 1.011 17 S CB -0.450 62.732 63.200 -0.030 0.000 0.852 17 S HN 0.701 nan 8.310 nan 0.000 0.457 18 T N 2.255 116.797 114.554 -0.019 0.000 2.708 18 T HA -0.033 4.318 4.350 0.002 0.000 0.266 18 T C 2.160 176.869 174.700 0.015 0.000 1.037 18 T CA 1.252 63.349 62.100 -0.004 0.000 1.146 18 T CB -0.509 68.374 68.868 0.024 0.000 0.865 18 T HN 0.465 nan 8.240 nan 0.000 0.435 19 A N 1.151 124.001 122.820 0.050 0.000 1.877 19 A HA -0.168 4.153 4.320 0.002 0.000 0.216 19 A C 2.284 179.922 177.584 0.089 0.000 1.186 19 A CA 1.892 54.043 52.037 0.190 0.000 0.620 19 A CB -0.802 18.290 19.000 0.154 0.000 0.822 19 A HN 0.557 nan 8.150 nan 0.000 0.443 20 Q N -0.545 119.228 119.800 -0.046 0.000 2.061 20 Q HA -0.174 4.167 4.340 0.002 0.000 0.204 20 Q C 2.217 177.968 176.000 -0.416 0.000 0.984 20 Q CA 1.755 57.418 55.803 -0.233 0.000 0.846 20 Q CB -0.361 28.252 28.738 -0.207 0.000 0.902 20 Q HN 0.614 nan 8.270 nan 0.000 0.421 21 A N 0.713 123.376 122.820 -0.262 0.000 1.883 21 A HA -0.166 4.156 4.320 0.002 0.000 0.217 21 A C 2.277 179.698 177.584 -0.272 0.000 1.186 21 A CA 1.848 53.748 52.037 -0.229 0.000 0.624 21 A CB -1.043 17.876 19.000 -0.134 0.000 0.822 21 A HN 0.572 nan 8.150 nan 0.000 0.444 22 A N -0.585 122.067 122.820 -0.279 0.000 1.877 22 A HA 0.125 4.446 4.320 0.002 0.000 0.216 22 A C 2.438 179.569 177.584 -0.754 0.000 1.186 22 A CA 1.987 53.819 52.037 -0.341 0.000 0.620 22 A CB -1.417 17.518 19.000 -0.109 0.000 0.822 22 A HN 0.745 nan 8.150 nan 0.000 0.443 23 G N -1.984 106.063 108.800 -1.254 0.000 2.418 23 G HA2 -0.259 3.703 3.960 0.002 0.000 0.217 23 G HA3 -0.259 3.703 3.960 0.002 0.000 0.217 23 G C 1.569 176.063 174.900 -0.677 0.000 1.158 23 G CA 1.235 45.443 45.100 -1.486 0.000 0.771 23 G HN 0.549 nan 8.290 nan 0.000 0.545 24 Y N 1.379 121.120 120.300 -0.933 0.000 2.242 24 Y HA -0.038 4.513 4.550 0.001 0.000 0.291 24 Y C 2.732 178.442 175.900 -0.316 0.000 1.137 24 Y CA 1.953 59.638 58.100 -0.692 0.000 1.181 24 Y CB -0.083 37.922 38.460 -0.758 0.000 0.989 24 Y HN 0.201 nan 8.280 nan 0.000 0.527 25 K N 0.106 120.317 120.400 -0.315 0.000 2.026 25 K HA -0.179 4.142 4.320 0.002 0.000 0.208 25 K C 2.020 178.453 176.600 -0.279 0.000 1.048 25 K CA 1.779 57.906 56.287 -0.268 0.000 0.929 25 K CB -0.410 31.977 32.500 -0.187 0.000 0.713 25 K HN 0.412 nan 8.250 nan 0.000 0.439 26 L N 0.180 121.236 121.223 -0.278 0.000 2.046 26 L HA -0.219 4.123 4.340 0.002 0.000 0.208 26 L C 2.706 179.475 176.870 -0.168 0.000 1.077 26 L CA 1.718 56.444 54.840 -0.189 0.000 0.747 26 L CB -0.612 41.341 42.059 -0.177 0.000 0.896 26 L HN 0.418 nan 8.230 nan 0.000 0.432 27 H N 0.260 119.157 119.070 -0.288 0.000 2.352 27 H HA -0.182 4.376 4.556 0.002 0.000 0.299 27 H C 2.122 177.230 175.328 -0.367 0.000 1.097 27 H CA 1.951 57.807 56.048 -0.319 0.000 1.311 27 H CB 0.091 29.626 29.762 -0.378 0.000 1.377 27 H HN 0.298 nan 8.280 nan 0.000 0.504 28 E N -0.345 119.492 120.200 -0.606 0.000 2.077 28 E HA -0.149 4.202 4.350 0.002 0.000 0.193 28 E C 1.194 177.577 176.600 -0.361 0.000 0.989 28 E CA 1.227 57.298 56.400 -0.549 0.000 0.800 28 E CB 0.032 29.454 29.700 -0.465 0.000 0.746 28 E HN 0.632 nan 8.360 nan 0.000 0.452 29 D N -0.652 119.583 120.400 -0.274 0.000 2.349 29 D HA 0.028 4.670 4.640 0.002 0.000 0.224 29 D C 0.882 177.088 176.300 -0.157 0.000 1.029 29 D CA 0.755 54.647 54.000 -0.180 0.000 0.879 29 D CB 0.343 41.065 40.800 -0.131 0.000 0.906 29 D HN 0.279 nan 8.370 nan 0.000 0.528 30 G N 1.376 110.054 108.800 -0.203 0.000 2.246 30 G HA2 -0.296 3.666 3.960 0.002 0.000 0.273 30 G HA3 -0.296 3.666 3.960 0.002 0.000 0.273 30 G C -0.061 174.803 174.900 -0.060 0.000 1.055 30 G CA 0.195 45.211 45.100 -0.140 0.000 0.851 30 G HN 0.362 nan 8.290 nan 0.000 0.500 31 E N -0.676 119.498 120.200 -0.043 0.000 2.320 31 E HA 0.768 5.119 4.350 0.002 0.000 0.264 31 E C 0.217 176.860 176.600 0.071 0.000 0.923 31 E CA -0.327 56.080 56.400 0.011 0.000 0.796 31 E CB 1.896 31.596 29.700 0.000 0.000 1.262 31 E HN 0.426 nan 8.360 nan 0.000 0.428 32 T N -2.353 112.271 114.554 0.115 0.000 2.883 32 T HA 0.716 5.067 4.350 0.002 0.000 0.296 32 T C -0.598 174.241 174.700 0.231 0.000 1.117 32 T CA -0.876 61.347 62.100 0.205 0.000 1.006 32 T CB 1.292 70.275 68.868 0.192 0.000 1.191 32 T HN 0.364 nan 8.240 nan 0.000 0.508 33 V N -2.305 117.821 119.914 0.354 0.000 2.925 33 V HA 0.992 5.114 4.120 0.002 0.000 0.311 33 V C 0.324 176.659 176.094 0.402 0.000 1.104 33 V CA -0.028 62.463 62.300 0.319 0.000 0.954 33 V CB 0.702 32.717 31.823 0.319 0.000 1.022 33 V HN 2.246 nan 8.190 nan 0.000 0.427 34 G N 2.672 111.633 108.800 0.269 0.000 2.730 34 G HA2 0.025 3.987 3.960 0.002 0.000 0.686 34 G HA3 0.025 3.987 3.960 0.002 0.000 0.686 34 G C 0.534 175.570 174.900 0.226 0.000 1.343 34 G CA 0.369 45.663 45.100 0.323 0.000 0.826 34 G HN 2.370 nan 8.290 nan 0.000 0.582 35 S N -0.799 115.018 115.700 0.195 0.000 2.447 35 S HA -0.054 4.418 4.470 0.002 0.000 0.233 35 S C 1.345 175.997 174.600 0.088 0.000 1.006 35 S CA 1.584 59.858 58.200 0.123 0.000 0.957 35 S CB -0.097 63.167 63.200 0.107 0.000 0.773 35 S HN 0.713 nan 8.310 nan 0.000 0.507 36 N N 1.020 119.770 118.700 0.083 0.000 2.235 36 N HA 0.266 5.008 4.740 0.002 0.000 0.209 36 N C -0.883 174.515 175.510 -0.187 0.000 1.122 36 N CA 0.066 53.078 53.050 -0.065 0.000 0.845 36 N CB 0.340 38.787 38.487 -0.066 0.000 1.004 36 N HN 0.130 nan 8.380 nan 0.000 0.499 37 S N 0.919 116.605 115.700 -0.024 0.000 3.430 37 S HA -0.220 4.251 4.470 0.002 0.000 0.442 37 S C -0.980 173.671 174.600 0.086 0.000 0.845 37 S CA 0.446 58.694 58.200 0.080 0.000 1.357 37 S CB -1.305 61.952 63.200 0.093 0.000 0.925 37 S HN 0.357 nan 8.310 nan 0.000 0.642 38 Y N 2.052 122.553 120.300 0.335 0.000 2.361 38 Y HA 0.544 5.095 4.550 0.002 0.000 0.332 38 Y C -1.644 174.583 175.900 0.545 0.000 1.101 38 Y CA -2.243 56.053 58.100 0.327 0.000 1.137 38 Y CB 0.987 39.536 38.460 0.148 0.000 1.207 38 Y HN 0.188 nan 8.280 nan 0.000 0.463 39 P HA 0.189 nan 4.420 nan 0.000 0.279 39 P C -1.105 176.407 177.300 0.355 0.000 1.252 39 P CA -0.014 63.410 63.100 0.540 0.000 0.811 39 P CB 1.499 33.478 31.700 0.466 0.000 1.035 40 H N -1.557 117.721 119.070 0.346 0.000 2.990 40 H HA 0.426 4.983 4.556 0.002 0.000 0.343 40 H C -0.730 174.748 175.328 0.251 0.000 1.270 40 H CA -1.234 54.972 56.048 0.263 0.000 1.118 40 H CB 1.148 30.974 29.762 0.106 0.000 1.861 40 H HN 0.257 nan 8.280 nan 0.000 0.544 41 K N 1.039 121.672 120.400 0.387 0.000 2.448 41 K HA -0.029 4.292 4.320 0.002 0.000 0.278 41 K C -1.390 175.291 176.600 0.135 0.000 1.009 41 K CA -0.005 56.312 56.287 0.049 0.000 0.995 41 K CB 0.230 32.689 32.500 -0.068 0.000 0.917 41 K HN 0.487 nan 8.250 nan 0.000 0.481 42 Y N 4.209 124.436 120.300 -0.121 0.000 2.369 42 Y HA 0.204 4.755 4.550 0.002 0.000 0.337 42 Y C 0.066 175.898 175.900 -0.113 0.000 0.961 42 Y CA -0.447 57.606 58.100 -0.079 0.000 1.186 42 Y CB 0.804 39.197 38.460 -0.112 0.000 1.139 42 Y HN 0.712 nan 8.280 nan 0.000 0.494 43 N N 3.507 121.751 118.700 -0.759 0.000 2.494 43 N HA -0.114 4.628 4.740 0.002 0.000 0.182 43 N C -0.070 175.006 175.510 -0.722 0.000 1.076 43 N CA 0.636 53.238 53.050 -0.746 0.000 0.908 43 N CB -0.074 37.774 38.487 -1.065 0.000 0.967 43 N HN 0.674 nan 8.380 nan 0.000 0.449 44 N N -0.638 117.379 118.700 -1.139 0.000 2.756 44 N HA -0.215 4.526 4.740 0.002 0.000 0.248 44 N C -0.467 174.863 175.510 -0.301 0.000 1.062 44 N CA 0.197 52.910 53.050 -0.562 0.000 0.696 44 N CB -1.517 36.971 38.487 0.003 0.000 0.946 44 N HN 0.288 nan 8.380 nan 0.000 0.548 45 Y N -0.053 120.089 120.300 -0.264 0.000 2.333 45 Y HA -0.061 4.491 4.550 0.002 0.000 0.290 45 Y C 2.031 177.823 175.900 -0.180 0.000 1.144 45 Y CA 1.307 59.313 58.100 -0.157 0.000 1.228 45 Y CB -0.133 38.272 38.460 -0.092 0.000 0.985 45 Y HN 0.325 nan 8.280 nan 0.000 0.542 46 E N -0.633 119.497 120.200 -0.118 0.000 2.204 46 E HA 0.043 4.394 4.350 0.002 0.000 0.194 46 E C 1.779 178.079 176.600 -0.501 0.000 0.989 46 E CA 0.955 57.125 56.400 -0.382 0.000 0.824 46 E CB -0.431 28.784 29.700 -0.808 0.000 0.756 46 E HN 0.397 nan 8.360 nan 0.000 0.477 47 G N 0.318 108.874 108.800 -0.408 0.000 2.212 47 G HA2 -0.269 3.693 3.960 0.002 0.000 0.255 47 G HA3 -0.269 3.693 3.960 0.002 0.000 0.255 47 G C -0.340 174.347 174.900 -0.356 0.000 1.062 47 G CA -0.225 44.700 45.100 -0.292 0.000 0.815 47 G HN 0.097 nan 8.290 nan 0.000 0.497 48 F N 1.026 120.767 119.950 -0.348 0.000 2.471 48 F HA 0.359 4.887 4.527 0.002 0.000 0.353 48 F C 1.074 176.472 175.800 -0.670 0.000 1.113 48 F CA -0.673 56.972 58.000 -0.592 0.000 1.262 48 F CB 0.688 39.049 39.000 -1.065 0.000 1.146 48 F HN 0.270 nan 8.300 nan 0.000 0.578 49 D N 2.066 122.338 120.400 -0.214 0.000 2.563 49 D HA 0.143 4.784 4.640 0.002 0.000 0.222 49 D C -0.597 175.673 176.300 -0.050 0.000 1.145 49 D CA -0.396 53.533 54.000 -0.118 0.000 1.001 49 D CB -0.917 39.871 40.800 -0.020 0.000 1.049 49 D HN -0.043 nan 8.370 nan 0.000 0.515 50 F N 0.542 120.527 119.950 0.058 0.000 2.506 50 F HA 0.114 4.642 4.527 0.002 0.000 0.351 50 F C 1.940 177.777 175.800 0.062 0.000 1.136 50 F CA -0.791 57.214 58.000 0.007 0.000 1.298 50 F CB 0.939 39.867 39.000 -0.120 0.000 1.145 50 F HN 0.125 nan 8.300 nan 0.000 0.593 51 S N 0.281 116.135 115.700 0.258 0.000 2.489 51 S HA 0.054 4.525 4.470 0.002 0.000 0.228 51 S C 0.449 175.146 174.600 0.162 0.000 0.995 51 S CA 0.274 58.572 58.200 0.165 0.000 0.934 51 S CB -0.182 63.086 63.200 0.113 0.000 0.771 51 S HN 0.430 nan 8.310 nan 0.000 0.522 52 V N -0.841 119.195 119.914 0.202 0.000 2.975 52 V HA 0.668 4.789 4.120 0.002 0.000 0.318 52 V C -0.005 176.256 176.094 0.279 0.000 1.077 52 V CA -0.999 61.414 62.300 0.188 0.000 1.000 52 V CB 1.579 33.485 31.823 0.137 0.000 1.066 52 V HN 0.031 nan 8.190 nan 0.000 0.452 53 S N 1.975 117.771 115.700 0.160 0.000 2.603 53 S HA 0.473 4.944 4.470 0.002 0.000 0.268 53 S C 0.497 174.999 174.600 -0.162 0.000 1.317 53 S CA -0.081 58.159 58.200 0.066 0.000 1.012 53 S CB 1.040 64.250 63.200 0.018 0.000 0.926 53 S HN 1.332 nan 8.310 nan 0.000 0.539 54 S N 2.193 117.621 115.700 -0.453 0.000 2.634 54 S HA 0.465 4.936 4.470 0.002 0.000 0.261 54 S C -2.445 171.908 174.600 -0.411 0.000 1.271 54 S CA -1.111 56.525 58.200 -0.939 0.000 0.985 54 S CB -0.555 62.156 63.200 -0.816 0.000 0.968 54 S HN 0.572 nan 8.310 nan 0.000 0.568 55 P HA 0.282 nan 4.420 nan 0.000 0.274 55 P C -1.400 175.477 177.300 -0.704 0.000 1.237 55 P CA -0.215 62.552 63.100 -0.555 0.000 0.793 55 P CB 0.117 31.595 31.700 -0.370 0.000 0.977 56 Y N -0.077 119.953 120.300 -0.451 0.000 2.487 56 Y HA 0.501 5.053 4.550 0.004 0.000 0.337 56 Y C 0.004 175.417 175.900 -0.812 0.000 1.076 56 Y CA -0.393 57.441 58.100 -0.445 0.000 1.115 56 Y CB 1.452 39.827 38.460 -0.142 0.000 1.235 56 Y HN 0.273 nan 8.280 nan 0.000 0.468 57 Y N -0.114 119.985 120.300 -0.335 0.000 2.442 57 Y HA 0.388 4.939 4.550 0.002 0.000 0.344 57 Y C -0.421 175.123 175.900 -0.595 0.000 0.976 57 Y CA -1.476 56.320 58.100 -0.506 0.000 1.040 57 Y CB 1.964 39.901 38.460 -0.873 0.000 1.228 57 Y HN 0.555 nan 8.280 nan 0.000 0.451 58 E N 3.047 123.165 120.200 -0.136 0.000 2.204 58 E HA 0.368 4.719 4.350 0.002 0.000 0.276 58 E C -1.455 175.193 176.600 0.080 0.000 0.974 58 E CA -0.818 55.489 56.400 -0.155 0.000 0.815 58 E CB 2.556 32.149 29.700 -0.178 0.000 1.119 58 E HN 0.714 nan 8.360 nan 0.000 0.393 59 W N 3.919 125.125 121.300 -0.156 0.000 3.097 59 W HA 0.339 5.001 4.660 0.003 0.000 0.335 59 W C -3.073 173.259 176.519 -0.311 0.000 1.114 59 W CA -2.465 54.811 57.345 -0.115 0.000 1.231 59 W CB 2.114 31.678 29.460 0.174 0.000 1.388 59 W HN 0.427 nan 8.180 nan 0.000 0.485 60 P HA 0.186 nan 4.420 nan 0.000 0.271 60 P C -0.674 176.167 177.300 -0.765 0.000 1.216 60 P CA 0.310 62.779 63.100 -1.052 0.000 0.776 60 P CB 1.219 32.020 31.700 -1.497 0.000 0.881 61 I N 3.348 123.636 120.570 -0.471 0.000 2.436 61 I HA 0.347 4.519 4.170 0.002 0.000 0.289 61 I C -1.215 174.767 176.117 -0.224 0.000 1.010 61 I CA -1.026 60.059 61.300 -0.358 0.000 1.098 61 I CB 0.830 38.512 38.000 -0.529 0.000 1.266 61 I HN 0.101 nan 8.210 nan 0.000 0.434 62 L N 6.445 127.627 121.223 -0.069 0.000 2.309 62 L HA 0.400 4.741 4.340 0.002 0.000 0.282 62 L C 1.385 178.397 176.870 0.236 0.000 1.036 62 L CA -0.538 54.344 54.840 0.070 0.000 0.806 62 L CB 1.867 43.959 42.059 0.054 0.000 1.220 62 L HN 0.739 nan 8.230 nan 0.000 0.429 63 S N -0.735 115.108 115.700 0.239 0.000 2.474 63 S HA -0.151 4.320 4.470 0.002 0.000 0.235 63 S C 1.741 176.399 174.600 0.096 0.000 0.997 63 S CA 0.855 59.155 58.200 0.166 0.000 0.949 63 S CB -0.294 62.926 63.200 0.033 0.000 0.766 63 S HN 0.812 nan 8.310 nan 0.000 0.517 64 S N 0.842 116.596 115.700 0.089 0.000 2.453 64 S HA 0.319 4.791 4.470 0.002 0.000 0.231 64 S C 1.838 176.479 174.600 0.068 0.000 1.005 64 S CA 0.804 59.041 58.200 0.060 0.000 0.949 64 S CB -0.894 62.336 63.200 0.050 0.000 0.774 64 S HN 1.455 nan 8.310 nan 0.000 0.510 65 G N 0.667 109.527 108.800 0.100 0.000 2.194 65 G HA2 -0.183 3.778 3.960 0.002 0.000 0.236 65 G HA3 -0.183 3.778 3.960 0.002 0.000 0.236 65 G C -0.352 174.596 174.900 0.079 0.000 0.987 65 G CA 0.102 45.260 45.100 0.096 0.000 0.635 65 G HN 0.550 nan 8.290 nan 0.000 0.520 66 D N 0.087 120.529 120.400 0.070 0.000 2.354 66 D HA 0.515 5.156 4.640 0.002 0.000 0.247 66 D C 0.691 177.042 176.300 0.084 0.000 1.138 66 D CA -0.228 53.811 54.000 0.064 0.000 0.958 66 D CB 1.705 42.533 40.800 0.047 0.000 1.144 66 D HN 0.124 nan 8.370 nan 0.000 0.458 67 V N 1.900 121.875 119.914 0.102 0.000 2.546 67 V HA -0.008 4.114 4.120 0.002 0.000 0.284 67 V C -0.062 176.130 176.094 0.163 0.000 1.050 67 V CA -0.644 61.763 62.300 0.177 0.000 0.981 67 V CB 0.600 32.545 31.823 0.204 0.000 0.990 67 V HN 0.389 nan 8.190 nan 0.000 0.474 68 Y N 4.432 124.739 120.300 0.012 0.000 2.717 68 Y HA 0.107 4.658 4.550 0.002 0.000 0.330 68 Y C 1.277 177.199 175.900 0.038 0.000 1.217 68 Y CA 0.808 58.816 58.100 -0.153 0.000 1.506 68 Y CB 0.903 38.959 38.460 -0.673 0.000 1.268 68 Y HN 0.729 nan 8.280 nan 0.000 0.561 69 S N 2.841 118.134 115.700 -0.679 0.000 2.893 69 S HA 0.618 5.089 4.470 0.002 0.000 0.258 69 S C 0.247 174.510 174.600 -0.561 0.000 1.034 69 S CA 0.021 57.975 58.200 -0.410 0.000 1.167 69 S CB -0.084 63.023 63.200 -0.155 0.000 1.137 69 S HN 1.509 nan 8.310 nan 0.000 0.650 70 G N -0.603 107.490 108.800 -1.179 0.000 2.340 70 G HA2 0.494 4.456 3.960 0.002 0.000 0.527 70 G HA3 0.494 4.456 3.960 0.002 0.000 0.527 70 G C 0.109 174.845 174.900 -0.273 0.000 1.381 70 G CA -0.073 44.697 45.100 -0.550 0.000 1.001 70 G HN 1.825 nan 8.290 nan 0.000 0.626 71 G N -0.945 107.874 108.800 0.032 0.000 2.632 71 G HA2 0.262 4.224 3.960 0.002 0.000 0.224 71 G HA3 0.262 4.224 3.960 0.002 0.000 0.224 71 G C 0.647 175.691 174.900 0.239 0.000 1.341 71 G CA 0.779 45.942 45.100 0.104 0.000 0.880 71 G HN 2.304 nan 8.290 nan 0.000 0.566 72 S N 1.692 117.493 115.700 0.169 0.000 2.525 72 S HA 0.436 4.908 4.470 0.002 0.000 0.285 72 S C -0.046 174.659 174.600 0.176 0.000 1.283 72 S CA 0.107 58.398 58.200 0.152 0.000 1.072 72 S CB 0.853 64.106 63.200 0.088 0.000 0.867 72 S HN 0.641 nan 8.310 nan 0.000 0.492 73 P HA 0.227 nan 4.420 nan 0.000 0.255 73 P C 0.910 178.098 177.300 -0.186 0.000 1.248 73 P CA 0.561 63.481 63.100 -0.300 0.000 0.807 73 P CB -0.511 30.803 31.700 -0.642 0.000 1.150 74 G N 0.802 109.581 108.800 -0.036 0.000 2.645 74 G HA2 -0.153 3.809 3.960 0.002 0.000 0.239 74 G HA3 -0.153 3.809 3.960 0.002 0.000 0.239 74 G C 0.755 175.680 174.900 0.043 0.000 1.331 74 G CA -0.084 45.019 45.100 0.005 0.000 0.890 74 G HN 0.345 nan 8.290 nan 0.000 0.572 75 A N -0.859 122.009 122.820 0.080 0.000 2.252 75 A HA 0.460 4.781 4.320 0.002 0.000 0.213 75 A C 0.621 178.275 177.584 0.116 0.000 1.188 75 A CA 1.402 53.538 52.037 0.165 0.000 0.863 75 A CB 0.130 19.225 19.000 0.158 0.000 0.893 75 A HN 0.623 nan 8.150 nan 0.000 0.495 76 D N 0.760 121.180 120.400 0.034 0.000 2.175 76 D HA 0.556 5.197 4.640 0.002 0.000 0.248 76 D C -0.095 176.092 176.300 -0.189 0.000 1.047 76 D CA -0.033 53.947 54.000 -0.033 0.000 0.883 76 D CB 1.050 41.868 40.800 0.030 0.000 1.180 76 D HN 0.072 nan 8.370 nan 0.000 0.438 77 R N 0.273 120.622 120.500 -0.252 0.000 2.740 77 R HA 0.525 4.866 4.340 0.002 0.000 0.273 77 R C -0.839 175.236 176.300 -0.375 0.000 0.998 77 R CA -1.001 54.887 56.100 -0.354 0.000 0.900 77 R CB 1.783 31.832 30.300 -0.418 0.000 1.223 77 R HN 0.330 nan 8.270 nan 0.000 0.466 78 V N -1.093 118.651 119.914 -0.283 0.000 2.483 78 V HA 0.678 4.800 4.120 0.002 0.000 0.295 78 V C -0.087 175.887 176.094 -0.200 0.000 1.035 78 V CA -0.810 61.348 62.300 -0.237 0.000 0.896 78 V CB 1.891 33.662 31.823 -0.086 0.000 0.986 78 V HN 0.358 nan 8.190 nan 0.000 0.447 79 V N 6.581 126.290 119.914 -0.341 0.000 2.384 79 V HA 0.670 4.791 4.120 0.002 0.000 0.287 79 V C -0.224 175.710 176.094 -0.266 0.000 1.020 79 V CA -0.251 61.779 62.300 -0.449 0.000 0.850 79 V CB 0.866 32.214 31.823 -0.792 0.000 0.987 79 V HN 0.969 nan 8.190 nan 0.000 0.436 80 F N 3.254 123.133 119.950 -0.120 0.000 2.631 80 F HA 0.876 5.404 4.527 0.002 0.000 0.328 80 F C -0.228 175.647 175.800 0.125 0.000 1.067 80 F CA -1.098 56.874 58.000 -0.046 0.000 0.969 80 F CB 1.355 40.331 39.000 -0.040 0.000 1.332 80 F HN 0.474 nan 8.300 nan 0.000 0.490 81 N N -0.387 118.520 118.700 0.346 0.000 2.813 81 N HA 0.260 5.002 4.740 0.002 0.000 0.320 81 N C 0.373 176.134 175.510 0.418 0.000 1.315 81 N CA -0.487 52.739 53.050 0.295 0.000 0.871 81 N CB 0.324 38.911 38.487 0.168 0.000 1.241 81 N HN 0.739 nan 8.380 nan 0.000 0.602 82 E N -0.619 119.778 120.200 0.329 0.000 2.209 82 E HA -0.067 4.285 4.350 0.002 0.000 0.196 82 E C 0.205 177.013 176.600 0.348 0.000 0.993 82 E CA 1.354 57.979 56.400 0.374 0.000 0.819 82 E CB -0.461 29.401 29.700 0.269 0.000 0.745 82 E HN 0.693 nan 8.360 nan 0.000 0.477 83 N N 0.096 118.898 118.700 0.171 0.000 2.313 83 N HA 0.084 4.825 4.740 0.002 0.000 0.207 83 N C -0.488 174.909 175.510 -0.188 0.000 1.141 83 N CA 0.165 53.237 53.050 0.037 0.000 0.830 83 N CB -0.047 38.455 38.487 0.025 0.000 1.008 83 N HN 0.180 nan 8.380 nan 0.000 0.481 84 N N 1.090 119.578 118.700 -0.353 0.000 2.735 84 N HA -0.222 4.519 4.740 0.002 0.000 0.248 84 N C -1.159 174.172 175.510 -0.298 0.000 1.083 84 N CA 0.154 52.775 53.050 -0.716 0.000 0.703 84 N CB -0.426 37.236 38.487 -1.376 0.000 1.005 84 N HN 0.440 nan 8.380 nan 0.000 0.550 85 Q N 0.759 120.506 119.800 -0.088 0.000 2.256 85 Q HA 0.371 4.712 4.340 0.002 0.000 0.257 85 Q C -0.288 175.709 176.000 -0.004 0.000 0.936 85 Q CA -0.789 54.988 55.803 -0.044 0.000 0.903 85 Q CB 1.931 30.668 28.738 -0.001 0.000 1.263 85 Q HN 0.262 nan 8.270 nan 0.000 0.440 86 L N 2.020 123.218 121.223 -0.041 0.000 2.418 86 L HA 0.192 4.534 4.340 0.002 0.000 0.274 86 L C 0.431 177.226 176.870 -0.125 0.000 1.135 86 L CA 0.675 55.473 54.840 -0.071 0.000 0.870 86 L CB 0.649 42.657 42.059 -0.085 0.000 1.154 86 L HN 0.848 nan 8.230 nan 0.000 0.462 87 A N 3.762 126.418 122.820 -0.273 0.000 1.943 87 A HA 0.643 4.965 4.320 0.002 0.000 0.213 87 A C 0.964 178.213 177.584 -0.559 0.000 1.181 87 A CA 0.883 52.592 52.037 -0.547 0.000 0.653 87 A CB -0.463 17.851 19.000 -1.143 0.000 0.833 87 A HN 1.041 nan 8.150 nan 0.000 0.451 88 G N -2.667 105.823 108.800 -0.517 0.000 2.313 88 G HA2 0.432 4.393 3.960 0.002 0.000 0.296 88 G HA3 0.432 4.393 3.960 0.002 0.000 0.296 88 G C -1.771 172.863 174.900 -0.443 0.000 1.356 88 G CA -0.042 44.846 45.100 -0.353 0.000 0.833 88 G HN 0.574 nan 8.290 nan 0.000 0.552 89 V N 1.220 120.884 119.914 -0.416 0.000 2.444 89 V HA 0.711 4.832 4.120 0.002 0.000 0.294 89 V C 0.424 176.320 176.094 -0.329 0.000 1.022 89 V CA -0.533 61.498 62.300 -0.450 0.000 0.850 89 V CB 0.916 32.366 31.823 -0.621 0.000 0.992 89 V HN 0.934 nan 8.190 nan 0.000 0.426 90 I N 1.448 121.803 120.570 -0.360 0.000 3.108 90 I HA 0.969 5.140 4.170 0.002 0.000 0.312 90 I C -0.470 175.597 176.117 -0.084 0.000 1.095 90 I CA -0.519 60.613 61.300 -0.279 0.000 1.000 90 I CB 2.669 40.383 38.000 -0.478 0.000 1.229 90 I HN 0.567 nan 8.210 nan 0.000 0.454 91 T N -0.523 114.112 114.554 0.134 0.000 2.889 91 T HA 0.382 4.733 4.350 0.002 0.000 0.315 91 T C 0.030 174.857 174.700 0.213 0.000 1.291 91 T CA -0.386 61.827 62.100 0.188 0.000 1.028 91 T CB 1.293 70.234 68.868 0.122 0.000 1.235 91 T HN 0.735 nan 8.240 nan 0.000 0.491 92 H N 1.509 120.654 119.070 0.125 0.000 2.535 92 H HA 0.174 4.732 4.556 0.002 0.000 0.273 92 H C 0.766 176.093 175.328 -0.002 0.000 0.983 92 H CA 0.619 56.620 56.048 -0.079 0.000 1.238 92 H CB 0.098 29.760 29.762 -0.166 0.000 1.412 92 H HN 0.480 nan 8.280 nan 0.000 0.562 93 T N 0.433 115.079 114.554 0.154 0.000 2.829 93 T HA 0.244 4.596 4.350 0.002 0.000 0.293 93 T C 1.177 175.932 174.700 0.091 0.000 0.970 93 T CA 0.908 63.069 62.100 0.102 0.000 1.168 93 T CB 0.382 69.302 68.868 0.087 0.000 0.911 93 T HN 0.626 nan 8.240 nan 0.000 0.535 94 G N 2.043 110.885 108.800 0.070 0.000 2.159 94 G HA2 -0.004 3.957 3.960 0.002 0.000 0.256 94 G HA3 -0.004 3.957 3.960 0.002 0.000 0.256 94 G C 0.098 175.042 174.900 0.074 0.000 0.977 94 G CA -0.114 45.025 45.100 0.064 0.000 0.652 94 G HN 1.168 nan 8.290 nan 0.000 0.531 95 A N -0.210 122.658 122.820 0.081 0.000 2.374 95 A HA 0.870 5.192 4.320 0.002 0.000 0.317 95 A C 0.415 178.028 177.584 0.048 0.000 1.094 95 A CA 0.455 52.542 52.037 0.083 0.000 0.765 95 A CB 1.293 20.368 19.000 0.125 0.000 1.268 95 A HN 1.039 nan 8.150 nan 0.000 0.438 96 S N 0.979 116.701 115.700 0.037 0.000 2.562 96 S HA 0.456 4.927 4.470 0.002 0.000 0.281 96 S C 1.409 176.006 174.600 -0.006 0.000 1.333 96 S CA 0.530 58.738 58.200 0.013 0.000 1.052 96 S CB 0.580 63.787 63.200 0.012 0.000 0.884 96 S HN 2.188 nan 8.310 nan 0.000 0.506 97 G N 3.652 112.434 108.800 -0.031 0.000 2.672 97 G HA2 -0.379 3.582 3.960 0.002 0.000 0.324 97 G HA3 -0.379 3.582 3.960 0.002 0.000 0.324 97 G C 0.270 175.095 174.900 -0.124 0.000 1.286 97 G CA 0.940 46.002 45.100 -0.063 0.000 1.004 97 G HN 0.772 nan 8.290 nan 0.000 0.548 98 N N 1.723 120.352 118.700 -0.117 0.000 2.279 98 N HA 0.198 4.940 4.740 0.002 0.000 0.226 98 N C 0.244 175.727 175.510 -0.046 0.000 1.126 98 N CA -0.362 52.568 53.050 -0.201 0.000 0.846 98 N CB 0.132 38.538 38.487 -0.135 0.000 1.050 98 N HN 0.334 nan 8.380 nan 0.000 0.502 99 N N 0.235 118.940 118.700 0.008 0.000 2.379 99 N HA 0.269 5.011 4.740 0.002 0.000 0.260 99 N C -0.689 174.821 175.510 0.001 0.000 1.254 99 N CA 0.368 53.463 53.050 0.076 0.000 0.958 99 N CB 0.653 39.201 38.487 0.101 0.000 1.208 99 N HN -0.055 nan 8.380 nan 0.000 0.532 100 F N -0.722 119.387 119.950 0.264 0.000 2.593 100 F HA 0.531 5.060 4.527 0.003 0.000 0.320 100 F C 0.250 176.269 175.800 0.365 0.000 1.060 100 F CA -0.871 57.275 58.000 0.244 0.000 0.940 100 F CB 1.511 40.673 39.000 0.270 0.000 1.268 100 F HN 0.108 nan 8.300 nan 0.000 0.475 101 V N -1.842 118.373 119.914 0.501 0.000 3.040 101 V HA 0.606 4.727 4.120 0.002 0.000 0.312 101 V C -0.740 175.435 176.094 0.136 0.000 1.115 101 V CA -1.148 61.388 62.300 0.393 0.000 0.998 101 V CB 1.746 33.706 31.823 0.229 0.000 1.042 101 V HN 0.749 nan 8.190 nan 0.000 0.433 102 E N 0.477 120.639 120.200 -0.062 0.000 2.373 102 E HA 0.368 4.719 4.350 0.002 0.000 0.263 102 E C -0.801 175.773 176.600 -0.044 0.000 1.073 102 E CA -0.465 55.794 56.400 -0.234 0.000 0.894 102 E CB 1.405 30.918 29.700 -0.311 0.000 1.008 102 E HN 0.825 nan 8.360 nan 0.000 0.420 103 c N 2.537 121.125 118.600 -0.020 0.000 2.527 103 c HA 0.218 4.789 4.570 0.002 0.000 0.396 103 c C 1.188 175.340 174.090 0.103 0.000 1.289 103 c CA -0.624 55.751 56.329 0.076 0.000 2.047 103 c CB -0.330 42.259 42.510 0.132 0.000 2.568 103 c HN 0.733 nan 8.230 nan 0.000 0.573 104 T N 0.000 114.602 114.554 0.081 0.000 3.816 104 T HA 0.000 4.351 4.350 0.002 0.000 0.228 104 T CA 0.000 62.128 62.100 0.047 0.000 1.349 104 T CB 0.000 68.885 68.868 0.028 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658