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 9rnt_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 0.000 177.570 177.584 -0.023 0.000 1.274 1 A CA 0.000 52.023 52.037 -0.024 0.000 0.836 1 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 2 c N 1.180 119.763 118.600 -0.029 0.000 2.350 2 c HA 0.491 5.065 4.570 0.006 0.000 0.348 2 c C 1.220 175.283 174.090 -0.044 0.000 1.260 2 c CA -0.349 55.969 56.329 -0.018 0.000 1.966 2 c CB 0.442 42.939 42.510 -0.022 0.000 2.380 2 c HN 0.867 nan 8.230 nan 0.000 0.535 3 D N 0.108 120.489 120.400 -0.031 0.000 2.194 3 D HA 0.002 4.645 4.640 0.006 0.000 0.204 3 D C -0.336 175.683 176.300 -0.469 0.000 0.964 3 D CA 1.658 55.539 54.000 -0.199 0.000 0.846 3 D CB 0.203 40.927 40.800 -0.127 0.000 0.962 3 D HN 0.674 nan 8.370 nan 0.000 0.490 4 Y N -0.715 119.622 120.300 0.062 0.000 2.470 4 Y HA 0.303 4.855 4.550 0.003 0.000 0.341 4 Y C -0.367 175.585 175.900 0.086 0.000 1.021 4 Y CA -0.856 57.291 58.100 0.077 0.000 1.025 4 Y CB 2.262 40.794 38.460 0.121 0.000 1.266 4 Y HN -0.416 nan 8.280 nan 0.000 0.448 5 T N 2.069 116.730 114.554 0.179 0.000 2.815 5 T HA 0.413 4.766 4.350 0.006 0.000 0.289 5 T C -1.043 173.718 174.700 0.103 0.000 1.000 5 T CA -0.488 61.662 62.100 0.083 0.000 0.958 5 T CB 0.338 69.216 68.868 0.017 0.000 0.944 5 T HN 0.636 nan 8.240 nan 0.000 0.442 6 c N 3.881 122.543 118.600 0.104 0.000 2.294 6 c HA 0.800 5.373 4.570 0.006 0.000 0.319 6 c C 1.617 175.742 174.090 0.057 0.000 1.164 6 c CA 0.096 56.492 56.329 0.110 0.000 1.497 6 c CB -0.723 41.913 42.510 0.210 0.000 2.061 6 c HN 1.309 nan 8.230 nan 0.000 0.438 7 G N 4.016 112.840 108.800 0.041 0.000 2.574 7 G HA2 -0.305 3.659 3.960 0.006 0.000 0.301 7 G HA3 -0.305 3.659 3.960 0.006 0.000 0.301 7 G C 0.932 175.831 174.900 -0.001 0.000 1.166 7 G CA 0.763 45.877 45.100 0.024 0.000 0.971 7 G HN 1.305 nan 8.290 nan 0.000 0.542 8 S N 0.620 116.312 115.700 -0.014 0.000 2.578 8 S HA 0.355 4.828 4.470 0.006 0.000 0.231 8 S C 0.370 174.919 174.600 -0.084 0.000 0.994 8 S CA 0.365 58.542 58.200 -0.038 0.000 0.956 8 S CB 0.278 63.461 63.200 -0.029 0.000 0.870 8 S HN 0.614 nan 8.310 nan 0.000 0.494 9 N N 1.727 120.360 118.700 -0.112 0.000 2.499 9 N HA 0.343 5.087 4.740 0.006 0.000 0.281 9 N C -1.116 174.140 175.510 -0.422 0.000 1.098 9 N CA -0.325 52.555 53.050 -0.284 0.000 0.979 9 N CB 1.416 39.726 38.487 -0.296 0.000 1.121 9 N HN 0.348 nan 8.380 nan 0.000 0.466 10 c N 3.998 122.291 118.600 -0.511 0.000 2.322 10 c HA 0.618 5.192 4.570 0.006 0.000 0.324 10 c C -1.217 172.557 174.090 -0.528 0.000 1.284 10 c CA -0.556 55.548 56.329 -0.374 0.000 1.606 10 c CB -1.350 41.048 42.510 -0.188 0.000 2.251 10 c HN 0.606 nan 8.230 nan 0.000 0.502 11 Y N 3.440 123.783 120.300 0.072 0.000 2.446 11 Y HA 0.573 5.124 4.550 0.002 0.000 0.345 11 Y C 0.689 176.663 175.900 0.123 0.000 0.984 11 Y CA -0.471 57.683 58.100 0.091 0.000 1.058 11 Y CB 1.838 40.358 38.460 0.100 0.000 1.220 11 Y HN 0.754 nan 8.280 nan 0.000 0.455 12 S N -0.456 115.405 115.700 0.268 0.000 2.713 12 S HA 0.315 4.789 4.470 0.006 0.000 0.283 12 S C 0.796 175.527 174.600 0.218 0.000 1.161 12 S CA -0.498 57.812 58.200 0.183 0.000 0.999 12 S CB 1.554 64.819 63.200 0.109 0.000 1.039 12 S HN 0.617 nan 8.310 nan 0.000 0.548 13 S N 1.385 117.188 115.700 0.172 0.000 2.400 13 S HA -0.145 4.329 4.470 0.006 0.000 0.232 13 S C 2.237 176.901 174.600 0.107 0.000 1.025 13 S CA 1.581 59.886 58.200 0.174 0.000 0.993 13 S CB -0.804 62.460 63.200 0.107 0.000 0.808 13 S HN 0.913 nan 8.310 nan 0.000 0.478 14 S N 2.139 117.888 115.700 0.083 0.000 2.368 14 S HA -0.168 4.305 4.470 0.006 0.000 0.225 14 S C 1.413 176.050 174.600 0.063 0.000 1.030 14 S CA 1.238 59.473 58.200 0.059 0.000 0.999 14 S CB -0.593 62.636 63.200 0.049 0.000 0.844 14 S HN 0.396 nan 8.310 nan 0.000 0.459 15 D N 1.457 121.913 120.400 0.094 0.000 2.123 15 D HA -0.051 4.593 4.640 0.006 0.000 0.196 15 D C 2.161 178.470 176.300 0.015 0.000 0.992 15 D CA 1.204 55.259 54.000 0.092 0.000 0.833 15 D CB -0.434 40.484 40.800 0.197 0.000 0.954 15 D HN 0.347 nan 8.370 nan 0.000 0.455 16 V N 0.810 120.722 119.914 -0.002 0.000 2.379 16 V HA -0.168 3.955 4.120 0.006 0.000 0.245 16 V C 2.543 178.613 176.094 -0.040 0.000 1.044 16 V CA 1.406 63.650 62.300 -0.094 0.000 1.036 16 V CB -0.365 31.368 31.823 -0.150 0.000 0.664 16 V HN 0.118 nan 8.190 nan 0.000 0.453 17 S N -0.315 115.379 115.700 -0.009 0.000 2.368 17 S HA -0.203 4.270 4.470 0.006 0.000 0.225 17 S C 2.089 176.677 174.600 -0.019 0.000 1.030 17 S CA 1.988 60.175 58.200 -0.021 0.000 0.999 17 S CB -0.371 62.825 63.200 -0.007 0.000 0.844 17 S HN 0.676 nan 8.310 nan 0.000 0.459 18 T N 2.274 116.832 114.554 0.007 0.000 2.674 18 T HA -0.036 4.317 4.350 0.006 0.000 0.265 18 T C 2.161 176.891 174.700 0.050 0.000 1.039 18 T CA 1.296 63.410 62.100 0.023 0.000 1.150 18 T CB -0.508 68.387 68.868 0.045 0.000 0.864 18 T HN 0.459 nan 8.240 nan 0.000 0.427 19 A N 1.101 123.973 122.820 0.086 0.000 1.898 19 A HA -0.153 4.171 4.320 0.006 0.000 0.216 19 A C 2.274 179.951 177.584 0.155 0.000 1.181 19 A CA 1.868 54.051 52.037 0.245 0.000 0.620 19 A CB -0.758 18.363 19.000 0.201 0.000 0.819 19 A HN 0.575 nan 8.150 nan 0.000 0.442 20 Q N -0.479 119.342 119.800 0.035 0.000 2.084 20 Q HA -0.132 4.211 4.340 0.006 0.000 0.202 20 Q C 2.156 177.979 176.000 -0.295 0.000 0.978 20 Q CA 1.576 57.312 55.803 -0.111 0.000 0.844 20 Q CB -0.347 28.334 28.738 -0.094 0.000 0.898 20 Q HN 0.593 nan 8.270 nan 0.000 0.426 21 A N 0.763 123.475 122.820 -0.182 0.000 1.902 21 A HA -0.128 4.195 4.320 0.006 0.000 0.217 21 A C 2.268 179.712 177.584 -0.233 0.000 1.181 21 A CA 1.692 53.615 52.037 -0.188 0.000 0.623 21 A CB -0.928 18.007 19.000 -0.108 0.000 0.818 21 A HN 0.569 nan 8.150 nan 0.000 0.443 22 A N -0.502 122.185 122.820 -0.222 0.000 1.877 22 A HA 0.139 4.462 4.320 0.006 0.000 0.216 22 A C 2.436 179.617 177.584 -0.671 0.000 1.186 22 A CA 1.930 53.803 52.037 -0.272 0.000 0.620 22 A CB -1.411 17.567 19.000 -0.036 0.000 0.822 22 A HN 0.724 nan 8.150 nan 0.000 0.443 23 G N -2.107 106.002 108.800 -1.153 0.000 2.418 23 G HA2 -0.247 3.717 3.960 0.006 0.000 0.217 23 G HA3 -0.247 3.717 3.960 0.006 0.000 0.217 23 G C 1.575 176.042 174.900 -0.722 0.000 1.158 23 G CA 1.230 45.441 45.100 -1.482 0.000 0.771 23 G HN 0.543 nan 8.290 nan 0.000 0.545 24 Y N 1.081 120.818 120.300 -0.938 0.000 2.242 24 Y HA 0.017 4.571 4.550 0.005 0.000 0.291 24 Y C 2.789 178.468 175.900 -0.370 0.000 1.137 24 Y CA 1.944 59.577 58.100 -0.780 0.000 1.181 24 Y CB -0.022 37.963 38.460 -0.792 0.000 0.989 24 Y HN 0.127 nan 8.280 nan 0.000 0.527 25 K N -0.403 119.819 120.400 -0.296 0.000 2.057 25 K HA -0.167 4.157 4.320 0.006 0.000 0.207 25 K C 1.832 178.273 176.600 -0.264 0.000 1.049 25 K CA 1.294 57.448 56.287 -0.221 0.000 0.931 25 K CB -0.247 32.158 32.500 -0.158 0.000 0.714 25 K HN 0.258 nan 8.250 nan 0.000 0.440 26 L N 0.815 121.863 121.223 -0.292 0.000 2.083 26 L HA -0.170 4.173 4.340 0.006 0.000 0.209 26 L C 2.359 179.107 176.870 -0.202 0.000 1.083 26 L CA 1.820 56.537 54.840 -0.205 0.000 0.752 26 L CB -1.408 40.537 42.059 -0.190 0.000 0.899 26 L HN 0.380 nan 8.230 nan 0.000 0.433 27 H N 0.203 119.037 119.070 -0.394 0.000 2.321 27 H HA -0.136 4.425 4.556 0.007 0.000 0.300 27 H C 2.111 177.180 175.328 -0.430 0.000 1.087 27 H CA 2.023 57.801 56.048 -0.450 0.000 1.319 27 H CB 0.222 29.585 29.762 -0.664 0.000 1.379 27 H HN 0.390 nan 8.280 nan 0.000 0.501 28 E N -0.400 119.446 120.200 -0.589 0.000 2.110 28 E HA -0.140 4.214 4.350 0.006 0.000 0.193 28 E C 1.169 177.595 176.600 -0.291 0.000 0.988 28 E CA 1.137 57.277 56.400 -0.434 0.000 0.804 28 E CB 0.078 29.618 29.700 -0.266 0.000 0.745 28 E HN 0.590 nan 8.360 nan 0.000 0.458 29 D N -0.571 119.691 120.400 -0.229 0.000 2.363 29 D HA 0.020 4.663 4.640 0.006 0.000 0.226 29 D C 0.922 177.141 176.300 -0.134 0.000 1.020 29 D CA 0.786 54.697 54.000 -0.148 0.000 0.892 29 D CB 0.246 40.979 40.800 -0.111 0.000 0.900 29 D HN 0.278 nan 8.370 nan 0.000 0.531 30 G N 0.955 109.648 108.800 -0.179 0.000 2.249 30 G HA2 -0.265 3.698 3.960 0.006 0.000 0.273 30 G HA3 -0.265 3.698 3.960 0.006 0.000 0.273 30 G C 0.071 174.940 174.900 -0.051 0.000 1.036 30 G CA 0.140 45.165 45.100 -0.126 0.000 0.824 30 G HN 0.210 nan 8.290 nan 0.000 0.504 31 E N -0.272 119.905 120.200 -0.038 0.000 2.263 31 E HA 0.753 5.107 4.350 0.006 0.000 0.264 31 E C 0.415 177.061 176.600 0.077 0.000 0.923 31 E CA 0.234 56.643 56.400 0.015 0.000 0.802 31 E CB 2.076 31.778 29.700 0.003 0.000 1.228 31 E HN 0.565 nan 8.360 nan 0.000 0.417 32 T N -2.557 112.069 114.554 0.120 0.000 2.864 32 T HA 0.732 5.085 4.350 0.006 0.000 0.299 32 T C -0.272 174.567 174.700 0.231 0.000 1.166 32 T CA -0.812 61.418 62.100 0.216 0.000 1.007 32 T CB 1.242 70.239 68.868 0.216 0.000 1.219 32 T HN 0.283 nan 8.240 nan 0.000 0.506 33 V N -2.506 117.625 119.914 0.362 0.000 3.078 33 V HA 1.012 5.136 4.120 0.006 0.000 0.311 33 V C 0.322 176.654 176.094 0.396 0.000 1.138 33 V CA -0.159 62.319 62.300 0.296 0.000 1.007 33 V CB 0.749 32.719 31.823 0.246 0.000 1.045 33 V HN 2.308 nan 8.190 nan 0.000 0.432 34 G N 1.552 110.501 108.800 0.249 0.000 2.692 34 G HA2 -0.037 3.926 3.960 0.006 0.000 0.686 34 G HA3 -0.037 3.926 3.960 0.006 0.000 0.686 34 G C 0.263 175.314 174.900 0.252 0.000 1.243 34 G CA -0.034 45.271 45.100 0.341 0.000 0.782 34 G HN 1.448 nan 8.290 nan 0.000 0.625 35 S N 0.173 116.003 115.700 0.215 0.000 2.419 35 S HA -0.095 4.379 4.470 0.006 0.000 0.233 35 S C 1.770 176.440 174.600 0.117 0.000 1.016 35 S CA 1.838 60.122 58.200 0.139 0.000 0.974 35 S CB -0.159 63.114 63.200 0.120 0.000 0.786 35 S HN 0.631 nan 8.310 nan 0.000 0.492 36 N N 0.828 119.611 118.700 0.138 0.000 2.251 36 N HA 0.235 4.978 4.740 0.006 0.000 0.217 36 N C -0.637 174.797 175.510 -0.126 0.000 1.124 36 N CA -0.068 52.985 53.050 0.004 0.000 0.843 36 N CB 0.408 38.913 38.487 0.031 0.000 1.024 36 N HN -0.049 nan 8.380 nan 0.000 0.501 37 S N 0.917 116.650 115.700 0.056 0.000 3.275 37 S HA -0.238 4.236 4.470 0.006 0.000 0.385 37 S C -0.802 173.884 174.600 0.144 0.000 0.887 37 S CA 0.538 58.817 58.200 0.132 0.000 1.346 37 S CB -1.230 62.029 63.200 0.099 0.000 0.955 37 S HN 0.353 nan 8.310 nan 0.000 0.587 38 Y N 1.989 122.504 120.300 0.357 0.000 2.387 38 Y HA 0.516 5.069 4.550 0.006 0.000 0.330 38 Y C -1.747 174.483 175.900 0.550 0.000 1.133 38 Y CA -2.235 56.066 58.100 0.335 0.000 1.152 38 Y CB 0.855 39.421 38.460 0.177 0.000 1.215 38 Y HN 0.185 nan 8.280 nan 0.000 0.466 39 P HA 0.153 nan 4.420 nan 0.000 0.276 39 P C -1.089 176.435 177.300 0.372 0.000 1.244 39 P CA 0.128 63.562 63.100 0.557 0.000 0.801 39 P CB 1.089 33.057 31.700 0.447 0.000 1.006 40 H N -1.551 117.743 119.070 0.375 0.000 2.990 40 H HA 0.434 4.994 4.556 0.006 0.000 0.343 40 H C -0.623 174.894 175.328 0.316 0.000 1.270 40 H CA -1.191 55.033 56.048 0.292 0.000 1.118 40 H CB 0.807 30.639 29.762 0.116 0.000 1.861 40 H HN 0.143 nan 8.280 nan 0.000 0.544 41 K N 1.050 121.716 120.400 0.444 0.000 2.436 41 K HA -0.017 4.307 4.320 0.006 0.000 0.275 41 K C -0.989 175.760 176.600 0.248 0.000 0.999 41 K CA 0.209 56.568 56.287 0.120 0.000 0.980 41 K CB 0.435 32.964 32.500 0.047 0.000 0.919 41 K HN 0.514 nan 8.250 nan 0.000 0.484 42 Y N 3.205 123.512 120.300 0.011 0.000 2.335 42 Y HA 0.229 4.782 4.550 0.005 0.000 0.338 42 Y C -0.546 175.419 175.900 0.108 0.000 0.977 42 Y CA -0.785 57.364 58.100 0.081 0.000 1.114 42 Y CB 0.966 39.416 38.460 -0.016 0.000 1.182 42 Y HN 0.450 nan 8.280 nan 0.000 0.463 43 N N 5.012 123.357 118.700 -0.591 0.000 2.408 43 N HA 0.066 4.810 4.740 0.006 0.000 0.280 43 N C -0.891 174.124 175.510 -0.825 0.000 1.002 43 N CA -0.428 52.380 53.050 -0.403 0.000 0.907 43 N CB 1.292 39.743 38.487 -0.060 0.000 1.161 43 N HN 0.666 nan 8.380 nan 0.000 0.488 44 N N 2.065 120.503 118.700 -0.438 0.000 3.091 44 N HA -0.038 4.705 4.740 0.006 0.000 0.301 44 N C 0.859 176.186 175.510 -0.305 0.000 1.325 44 N CA -0.290 52.528 53.050 -0.386 0.000 1.143 44 N CB -0.402 38.098 38.487 0.022 0.000 1.450 44 N HN 0.512 nan 8.380 nan 0.000 0.542 45 Y N -1.107 119.039 120.300 -0.256 0.000 2.403 45 Y HA 0.111 4.665 4.550 0.008 0.000 0.291 45 Y C 1.309 177.068 175.900 -0.235 0.000 1.143 45 Y CA 0.757 58.746 58.100 -0.185 0.000 1.257 45 Y CB -0.111 38.272 38.460 -0.129 0.000 0.984 45 Y HN 0.094 nan 8.280 nan 0.000 0.550 46 E N 0.976 120.807 120.200 -0.614 0.000 2.482 46 E HA 0.059 4.412 4.350 0.006 0.000 0.196 46 E C 1.687 177.942 176.600 -0.575 0.000 1.047 46 E CA 0.810 56.855 56.400 -0.593 0.000 0.869 46 E CB -0.399 28.580 29.700 -1.202 0.000 0.836 46 E HN 0.714 nan 8.360 nan 0.000 0.520 47 G N 1.730 110.228 108.800 -0.503 0.000 2.198 47 G HA2 -0.268 3.695 3.960 0.006 0.000 0.257 47 G HA3 -0.268 3.695 3.960 0.006 0.000 0.257 47 G C -0.097 174.612 174.900 -0.318 0.000 1.042 47 G CA -0.097 44.815 45.100 -0.314 0.000 0.791 47 G HN 0.089 nan 8.290 nan 0.000 0.502 48 F N 0.411 120.105 119.950 -0.427 0.000 2.563 48 F HA 0.329 4.860 4.527 0.006 0.000 0.363 48 F C 1.105 176.545 175.800 -0.599 0.000 1.123 48 F CA -0.878 56.770 58.000 -0.587 0.000 1.307 48 F CB 0.537 38.966 39.000 -0.953 0.000 1.115 48 F HN 0.108 nan 8.300 nan 0.000 0.592 49 D N 2.839 123.166 120.400 -0.121 0.000 2.608 49 D HA 0.111 4.755 4.640 0.006 0.000 0.224 49 D C -0.791 175.555 176.300 0.077 0.000 1.123 49 D CA -0.036 53.946 54.000 -0.030 0.000 1.030 49 D CB -0.756 40.056 40.800 0.020 0.000 1.093 49 D HN 0.034 nan 8.370 nan 0.000 0.497 50 F N 0.557 120.541 119.950 0.055 0.000 2.399 50 F HA 0.148 4.678 4.527 0.004 0.000 0.342 50 F C 1.958 177.800 175.800 0.069 0.000 1.106 50 F CA -1.308 56.704 58.000 0.019 0.000 1.196 50 F CB 1.339 40.298 39.000 -0.069 0.000 1.163 50 F HN 0.210 nan 8.300 nan 0.000 0.547 51 S N -0.028 115.824 115.700 0.254 0.000 2.575 51 S HA 0.267 4.740 4.470 0.006 0.000 0.215 51 S C 0.108 174.803 174.600 0.158 0.000 0.966 51 S CA -0.206 58.093 58.200 0.166 0.000 0.911 51 S CB -0.332 62.935 63.200 0.111 0.000 0.780 51 S HN 0.258 nan 8.310 nan 0.000 0.514 52 V N 2.676 122.709 119.914 0.199 0.000 2.769 52 V HA 0.591 4.715 4.120 0.006 0.000 0.312 52 V C 0.271 176.533 176.094 0.279 0.000 1.058 52 V CA -0.686 61.723 62.300 0.181 0.000 0.952 52 V CB 2.109 34.004 31.823 0.120 0.000 1.019 52 V HN 0.614 nan 8.190 nan 0.000 0.445 53 S N 2.950 118.746 115.700 0.161 0.000 2.632 53 S HA 0.496 4.970 4.470 0.006 0.000 0.267 53 S C 0.249 174.730 174.600 -0.198 0.000 1.276 53 S CA -0.246 57.992 58.200 0.062 0.000 0.998 53 S CB 1.284 64.490 63.200 0.009 0.000 0.953 53 S HN 1.051 nan 8.310 nan 0.000 0.547 54 S N 0.584 115.946 115.700 -0.564 0.000 2.661 54 S HA 0.533 5.007 4.470 0.006 0.000 0.265 54 S C -2.735 171.632 174.600 -0.388 0.000 1.225 54 S CA -1.097 56.487 58.200 -1.027 0.000 0.986 54 S CB -1.043 61.567 63.200 -0.983 0.000 1.008 54 S HN 0.597 nan 8.310 nan 0.000 0.565 55 P HA 0.298 nan 4.420 nan 0.000 0.269 55 P C -1.214 175.764 177.300 -0.537 0.000 1.215 55 P CA 0.015 62.858 63.100 -0.429 0.000 0.780 55 P CB 0.028 31.581 31.700 -0.244 0.000 0.898 56 Y N 0.192 120.281 120.300 -0.352 0.000 2.509 56 Y HA 0.586 5.143 4.550 0.011 0.000 0.341 56 Y C -0.229 175.241 175.900 -0.715 0.000 1.038 56 Y CA -0.331 57.574 58.100 -0.325 0.000 1.089 56 Y CB 1.330 39.809 38.460 0.032 0.000 1.241 56 Y HN 0.298 nan 8.280 nan 0.000 0.468 57 Y N -0.267 119.933 120.300 -0.168 0.000 2.492 57 Y HA 0.404 4.958 4.550 0.006 0.000 0.346 57 Y C -0.560 175.032 175.900 -0.514 0.000 0.997 57 Y CA -1.515 56.366 58.100 -0.364 0.000 1.025 57 Y CB 2.079 40.089 38.460 -0.750 0.000 1.263 57 Y HN 0.555 nan 8.280 nan 0.000 0.454 58 E N 2.680 122.833 120.200 -0.079 0.000 2.202 58 E HA 0.429 4.782 4.350 0.006 0.000 0.272 58 E C -1.416 175.239 176.600 0.092 0.000 0.951 58 E CA -0.862 55.477 56.400 -0.102 0.000 0.813 58 E CB 2.760 32.455 29.700 -0.008 0.000 1.151 58 E HN 0.686 nan 8.360 nan 0.000 0.398 59 W N 3.158 124.360 121.300 -0.164 0.000 3.274 59 W HA 0.349 5.012 4.660 0.005 0.000 0.327 59 W C -3.153 173.183 176.519 -0.305 0.000 1.172 59 W CA -2.410 54.868 57.345 -0.111 0.000 1.217 59 W CB 2.118 31.671 29.460 0.155 0.000 1.376 59 W HN 0.410 nan 8.180 nan 0.000 0.507 60 P HA 0.228 nan 4.420 nan 0.000 0.275 60 P C -0.686 176.106 177.300 -0.847 0.000 1.227 60 P CA 0.217 62.661 63.100 -1.092 0.000 0.781 60 P CB 1.304 32.085 31.700 -1.531 0.000 0.906 61 I N 3.371 123.631 120.570 -0.516 0.000 2.406 61 I HA 0.336 4.510 4.170 0.006 0.000 0.290 61 I C -1.160 174.805 176.117 -0.254 0.000 0.999 61 I CA -0.989 60.077 61.300 -0.390 0.000 1.124 61 I CB 0.748 38.421 38.000 -0.545 0.000 1.289 61 I HN 0.098 nan 8.210 nan 0.000 0.441 62 L N 6.602 127.775 121.223 -0.083 0.000 2.309 62 L HA 0.359 4.702 4.340 0.006 0.000 0.282 62 L C 1.486 178.500 176.870 0.240 0.000 1.036 62 L CA -0.441 54.434 54.840 0.057 0.000 0.806 62 L CB 1.922 44.013 42.059 0.054 0.000 1.220 62 L HN 0.771 nan 8.230 nan 0.000 0.429 63 S N -0.247 115.585 115.700 0.220 0.000 2.419 63 S HA -0.187 4.286 4.470 0.006 0.000 0.235 63 S C 1.785 176.448 174.600 0.106 0.000 1.019 63 S CA 1.174 59.476 58.200 0.170 0.000 0.982 63 S CB -0.380 62.842 63.200 0.037 0.000 0.789 63 S HN 0.812 nan 8.310 nan 0.000 0.490 64 S N 0.729 116.485 115.700 0.092 0.000 2.474 64 S HA 0.316 4.789 4.470 0.006 0.000 0.235 64 S C 1.830 176.477 174.600 0.080 0.000 0.997 64 S CA 0.822 59.061 58.200 0.065 0.000 0.949 64 S CB -0.928 62.304 63.200 0.054 0.000 0.766 64 S HN 1.521 nan 8.310 nan 0.000 0.517 65 G N 0.774 109.645 108.800 0.118 0.000 2.217 65 G HA2 -0.200 3.764 3.960 0.006 0.000 0.246 65 G HA3 -0.200 3.764 3.960 0.006 0.000 0.246 65 G C -0.313 174.640 174.900 0.089 0.000 0.990 65 G CA 0.099 45.266 45.100 0.111 0.000 0.627 65 G HN 0.549 nan 8.290 nan 0.000 0.522 66 D N 0.428 120.876 120.400 0.079 0.000 2.339 66 D HA 0.460 5.104 4.640 0.006 0.000 0.245 66 D C 0.860 177.218 176.300 0.096 0.000 1.115 66 D CA -0.124 53.920 54.000 0.073 0.000 0.917 66 D CB 1.765 42.600 40.800 0.058 0.000 1.192 66 D HN 0.135 nan 8.370 nan 0.000 0.428 67 V N 1.940 121.922 119.914 0.113 0.000 2.649 67 V HA -0.045 4.079 4.120 0.006 0.000 0.292 67 V C 0.073 176.277 176.094 0.182 0.000 1.055 67 V CA -0.525 61.888 62.300 0.188 0.000 1.023 67 V CB 0.630 32.580 31.823 0.211 0.000 0.992 67 V HN 0.388 nan 8.190 nan 0.000 0.480 68 Y N 3.767 124.093 120.300 0.043 0.000 2.620 68 Y HA 0.209 4.764 4.550 0.008 0.000 0.330 68 Y C 1.190 177.137 175.900 0.079 0.000 1.186 68 Y CA 0.614 58.647 58.100 -0.111 0.000 1.467 68 Y CB 1.059 39.151 38.460 -0.615 0.000 1.262 68 Y HN 0.695 nan 8.280 nan 0.000 0.550 69 S N 3.049 118.383 115.700 -0.609 0.000 2.960 69 S HA 0.617 5.091 4.470 0.006 0.000 0.256 69 S C 0.189 174.464 174.600 -0.542 0.000 1.017 69 S CA 0.094 58.064 58.200 -0.383 0.000 1.144 69 S CB -0.301 62.821 63.200 -0.130 0.000 1.109 69 S HN 1.547 nan 8.310 nan 0.000 0.638 70 G N -0.592 107.531 108.800 -1.128 0.000 2.353 70 G HA2 0.484 4.447 3.960 0.006 0.000 0.424 70 G HA3 0.484 4.447 3.960 0.006 0.000 0.424 70 G C 0.152 174.871 174.900 -0.303 0.000 1.320 70 G CA -0.044 44.732 45.100 -0.540 0.000 0.995 70 G HN 1.921 nan 8.290 nan 0.000 0.580 71 G N -1.185 107.612 108.800 -0.005 0.000 2.681 71 G HA2 0.298 4.262 3.960 0.006 0.000 0.220 71 G HA3 0.298 4.262 3.960 0.006 0.000 0.220 71 G C 0.552 175.594 174.900 0.237 0.000 1.353 71 G CA 0.805 45.953 45.100 0.081 0.000 0.872 71 G HN 2.315 nan 8.290 nan 0.000 0.557 72 S N 1.271 117.076 115.700 0.176 0.000 2.533 72 S HA 0.516 4.990 4.470 0.006 0.000 0.282 72 S C -0.126 174.579 174.600 0.175 0.000 1.304 72 S CA -0.051 58.243 58.200 0.156 0.000 1.063 72 S CB 1.057 64.306 63.200 0.083 0.000 0.881 72 S HN 0.643 nan 8.310 nan 0.000 0.493 73 P HA 0.240 nan 4.420 nan 0.000 0.251 73 P C 0.866 178.011 177.300 -0.258 0.000 1.223 73 P CA 0.542 63.397 63.100 -0.408 0.000 0.796 73 P CB -0.526 30.741 31.700 -0.722 0.000 1.068 74 G N 0.672 109.423 108.800 -0.081 0.000 2.750 74 G HA2 -0.096 3.867 3.960 0.006 0.000 0.228 74 G HA3 -0.096 3.867 3.960 0.006 0.000 0.228 74 G C 0.614 175.505 174.900 -0.016 0.000 1.367 74 G CA -0.196 44.880 45.100 -0.040 0.000 0.871 74 G HN 0.355 nan 8.290 nan 0.000 0.560 75 A N -0.705 122.135 122.820 0.034 0.000 2.390 75 A HA 0.506 4.829 4.320 0.006 0.000 0.232 75 A C 0.484 178.117 177.584 0.081 0.000 1.233 75 A CA 1.190 53.303 52.037 0.128 0.000 0.907 75 A CB 0.228 19.299 19.000 0.119 0.000 0.967 75 A HN 0.604 nan 8.150 nan 0.000 0.512 76 D N 0.570 120.966 120.400 -0.006 0.000 2.181 76 D HA 0.597 5.240 4.640 0.006 0.000 0.248 76 D C -0.145 176.032 176.300 -0.205 0.000 1.020 76 D CA -0.084 53.883 54.000 -0.055 0.000 0.891 76 D CB 1.130 41.936 40.800 0.010 0.000 1.187 76 D HN 0.021 nan 8.370 nan 0.000 0.443 77 R N 0.318 120.678 120.500 -0.233 0.000 2.698 77 R HA 0.499 4.843 4.340 0.006 0.000 0.275 77 R C -1.095 174.998 176.300 -0.345 0.000 1.001 77 R CA -0.964 54.951 56.100 -0.308 0.000 0.896 77 R CB 1.978 32.106 30.300 -0.288 0.000 1.218 77 R HN 0.297 nan 8.270 nan 0.000 0.462 78 V N 1.911 121.668 119.914 -0.262 0.000 2.539 78 V HA 0.532 4.656 4.120 0.006 0.000 0.292 78 V C -0.684 175.268 176.094 -0.237 0.000 1.045 78 V CA -0.493 61.668 62.300 -0.231 0.000 0.945 78 V CB 1.802 33.600 31.823 -0.042 0.000 0.993 78 V HN 0.420 nan 8.190 nan 0.000 0.464 79 V N 7.741 127.434 119.914 -0.368 0.000 2.448 79 V HA 0.622 4.746 4.120 0.006 0.000 0.295 79 V C -0.388 175.523 176.094 -0.305 0.000 1.025 79 V CA -0.425 61.578 62.300 -0.496 0.000 0.859 79 V CB 1.228 32.557 31.823 -0.825 0.000 0.988 79 V HN 0.884 nan 8.190 nan 0.000 0.431 80 F N 2.876 122.782 119.950 -0.073 0.000 2.640 80 F HA 0.841 5.371 4.527 0.005 0.000 0.324 80 F C -0.299 175.611 175.800 0.183 0.000 1.077 80 F CA -1.235 56.764 58.000 -0.001 0.000 0.965 80 F CB 1.260 40.279 39.000 0.032 0.000 1.351 80 F HN 0.487 nan 8.300 nan 0.000 0.487 81 N N -0.298 118.662 118.700 0.433 0.000 2.671 81 N HA 0.237 4.980 4.740 0.006 0.000 0.303 81 N C 0.385 176.206 175.510 0.519 0.000 1.277 81 N CA -0.465 52.811 53.050 0.377 0.000 0.933 81 N CB 0.647 39.267 38.487 0.222 0.000 1.190 81 N HN 0.814 nan 8.380 nan 0.000 0.600 82 E N -0.818 119.617 120.200 0.391 0.000 2.209 82 E HA -0.056 4.297 4.350 0.006 0.000 0.196 82 E C 0.167 176.991 176.600 0.374 0.000 0.993 82 E CA 1.160 57.831 56.400 0.451 0.000 0.819 82 E CB -0.169 29.729 29.700 0.329 0.000 0.745 82 E HN 0.501 nan 8.360 nan 0.000 0.477 83 N N 0.661 119.474 118.700 0.189 0.000 2.276 83 N HA -0.010 4.733 4.740 0.006 0.000 0.212 83 N C -0.454 174.948 175.510 -0.181 0.000 1.127 83 N CA 0.270 53.339 53.050 0.031 0.000 0.834 83 N CB -0.111 38.393 38.487 0.028 0.000 1.014 83 N HN 0.302 nan 8.380 nan 0.000 0.491 84 N N 0.916 119.445 118.700 -0.286 0.000 2.754 84 N HA -0.205 4.538 4.740 0.006 0.000 0.248 84 N C -1.089 174.269 175.510 -0.252 0.000 1.093 84 N CA 0.273 52.948 53.050 -0.625 0.000 0.699 84 N CB -0.500 37.156 38.487 -1.384 0.000 1.016 84 N HN 0.405 nan 8.380 nan 0.000 0.552 85 Q N 0.684 120.453 119.800 -0.053 0.000 2.274 85 Q HA 0.436 4.780 4.340 0.006 0.000 0.260 85 Q C -0.383 175.629 176.000 0.019 0.000 0.974 85 Q CA -0.854 54.932 55.803 -0.027 0.000 0.876 85 Q CB 2.100 30.842 28.738 0.007 0.000 1.297 85 Q HN 0.278 nan 8.270 nan 0.000 0.446 86 L N 1.531 122.736 121.223 -0.029 0.000 2.367 86 L HA 0.274 4.617 4.340 0.006 0.000 0.275 86 L C 0.257 177.039 176.870 -0.148 0.000 1.129 86 L CA 0.727 55.531 54.840 -0.061 0.000 0.839 86 L CB 0.867 42.882 42.059 -0.074 0.000 1.133 86 L HN 0.850 nan 8.230 nan 0.000 0.453 87 A N 3.455 126.071 122.820 -0.339 0.000 1.973 87 A HA 0.697 5.020 4.320 0.006 0.000 0.210 87 A C 0.869 177.970 177.584 -0.804 0.000 1.200 87 A CA 0.784 52.405 52.037 -0.692 0.000 0.707 87 A CB -0.385 17.822 19.000 -1.321 0.000 0.862 87 A HN 1.033 nan 8.150 nan 0.000 0.461 88 G N -2.365 106.026 108.800 -0.681 0.000 2.322 88 G HA2 0.450 4.413 3.960 0.006 0.000 0.295 88 G HA3 0.450 4.413 3.960 0.006 0.000 0.295 88 G C -1.880 172.754 174.900 -0.443 0.000 1.369 88 G CA 0.015 44.873 45.100 -0.403 0.000 0.821 88 G HN 0.554 nan 8.290 nan 0.000 0.536 89 V N 1.268 120.953 119.914 -0.381 0.000 2.444 89 V HA 0.713 4.837 4.120 0.006 0.000 0.294 89 V C 0.308 176.211 176.094 -0.319 0.000 1.022 89 V CA -0.506 61.531 62.300 -0.439 0.000 0.850 89 V CB 0.863 32.278 31.823 -0.680 0.000 0.992 89 V HN 0.942 nan 8.190 nan 0.000 0.426 90 I N 1.447 121.806 120.570 -0.351 0.000 3.145 90 I HA 0.971 5.144 4.170 0.006 0.000 0.313 90 I C -0.576 175.469 176.117 -0.121 0.000 1.122 90 I CA -0.540 60.580 61.300 -0.300 0.000 0.987 90 I CB 2.719 40.408 38.000 -0.519 0.000 1.236 90 I HN 0.560 nan 8.210 nan 0.000 0.453 91 T N -0.706 113.888 114.554 0.068 0.000 2.853 91 T HA 0.395 4.748 4.350 0.006 0.000 0.311 91 T C -0.068 174.732 174.700 0.167 0.000 1.307 91 T CA -0.388 61.784 62.100 0.119 0.000 1.019 91 T CB 1.303 70.220 68.868 0.082 0.000 1.264 91 T HN 0.745 nan 8.240 nan 0.000 0.497 92 H N 1.364 120.524 119.070 0.150 0.000 2.551 92 H HA 0.192 4.752 4.556 0.007 0.000 0.266 92 H C 0.749 176.085 175.328 0.014 0.000 0.964 92 H CA 0.501 56.527 56.048 -0.038 0.000 1.180 92 H CB 0.136 29.821 29.762 -0.128 0.000 1.408 92 H HN 0.454 nan 8.280 nan 0.000 0.563 93 T N 0.275 114.914 114.554 0.142 0.000 2.853 93 T HA 0.256 4.610 4.350 0.006 0.000 0.298 93 T C 1.187 175.938 174.700 0.084 0.000 0.978 93 T CA 0.898 63.055 62.100 0.095 0.000 1.152 93 T CB 0.549 69.462 68.868 0.075 0.000 0.914 93 T HN 0.621 nan 8.240 nan 0.000 0.539 94 G N 1.864 110.704 108.800 0.067 0.000 2.159 94 G HA2 0.007 3.970 3.960 0.006 0.000 0.256 94 G HA3 0.007 3.970 3.960 0.006 0.000 0.256 94 G C 0.089 175.033 174.900 0.074 0.000 0.977 94 G CA -0.049 45.088 45.100 0.062 0.000 0.652 94 G HN 1.172 nan 8.290 nan 0.000 0.531 95 A N -0.382 122.489 122.820 0.085 0.000 2.413 95 A HA 0.926 5.249 4.320 0.006 0.000 0.307 95 A C 0.302 177.923 177.584 0.063 0.000 1.087 95 A CA 0.574 52.667 52.037 0.093 0.000 0.750 95 A CB 1.338 20.419 19.000 0.135 0.000 1.296 95 A HN 1.819 nan 8.150 nan 0.000 0.423 96 S N 0.969 116.700 115.700 0.052 0.000 2.584 96 S HA 0.624 5.098 4.470 0.006 0.000 0.273 96 S C 1.028 175.634 174.600 0.009 0.000 1.311 96 S CA 0.232 58.447 58.200 0.025 0.000 1.034 96 S CB 0.769 63.983 63.200 0.023 0.000 0.939 96 S HN 2.658 nan 8.310 nan 0.000 0.513 97 G N 2.589 111.375 108.800 -0.024 0.000 2.651 97 G HA2 -0.417 3.547 3.960 0.006 0.000 0.315 97 G HA3 -0.417 3.547 3.960 0.006 0.000 0.315 97 G C 0.530 175.359 174.900 -0.118 0.000 1.258 97 G CA 0.502 45.568 45.100 -0.057 0.000 1.002 97 G HN 1.809 nan 8.290 nan 0.000 0.551 98 N N 0.978 119.626 118.700 -0.087 0.000 2.313 98 N HA 0.239 4.982 4.740 0.006 0.000 0.207 98 N C 0.519 176.017 175.510 -0.021 0.000 1.141 98 N CA 0.771 53.734 53.050 -0.144 0.000 0.830 98 N CB -0.096 38.352 38.487 -0.065 0.000 1.008 98 N HN 0.650 nan 8.380 nan 0.000 0.481 99 N N 0.118 118.845 118.700 0.046 0.000 2.347 99 N HA 0.518 5.262 4.740 0.006 0.000 0.253 99 N C -0.791 174.704 175.510 -0.026 0.000 1.274 99 N CA -0.080 53.038 53.050 0.113 0.000 0.941 99 N CB 0.189 38.781 38.487 0.177 0.000 1.200 99 N HN 0.238 nan 8.380 nan 0.000 0.514 100 F N -1.144 118.937 119.950 0.217 0.000 2.629 100 F HA 0.587 5.114 4.527 0.000 0.000 0.316 100 F C -0.108 175.880 175.800 0.314 0.000 1.081 100 F CA -0.903 57.219 58.000 0.203 0.000 0.954 100 F CB 1.186 40.322 39.000 0.228 0.000 1.337 100 F HN 0.133 nan 8.300 nan 0.000 0.474 101 V N -2.007 118.160 119.914 0.423 0.000 3.102 101 V HA 0.657 4.781 4.120 0.006 0.000 0.312 101 V C -0.813 175.237 176.094 -0.073 0.000 1.135 101 V CA -1.087 61.362 62.300 0.249 0.000 1.022 101 V CB 1.812 33.722 31.823 0.145 0.000 1.056 101 V HN 0.757 nan 8.190 nan 0.000 0.436 102 E N 0.298 120.307 120.200 -0.319 0.000 2.319 102 E HA 0.429 4.783 4.350 0.006 0.000 0.268 102 E C -0.779 175.734 176.600 -0.144 0.000 1.050 102 E CA -0.544 55.597 56.400 -0.431 0.000 0.878 102 E CB 1.576 30.986 29.700 -0.484 0.000 1.066 102 E HN 0.822 nan 8.360 nan 0.000 0.406 103 c N 2.019 120.563 118.600 -0.094 0.000 2.604 103 c HA 0.288 4.861 4.570 0.006 0.000 0.396 103 c C 1.027 175.151 174.090 0.056 0.000 1.282 103 c CA -0.461 55.888 56.329 0.034 0.000 2.292 103 c CB -0.154 42.419 42.510 0.105 0.000 2.633 103 c HN 0.757 nan 8.230 nan 0.000 0.620 104 T N 0.000 114.588 114.554 0.056 0.000 3.816 104 T HA 0.000 4.354 4.350 0.006 0.000 0.228 104 T CA 0.000 62.111 62.100 0.018 0.000 1.349 104 T CB 0.000 68.869 68.868 0.002 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658