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 2oy9_1_A DATA FIRST_RESID 6 DATA SEQUENCE TLPISLDWST EEVIDVVHFF QAIEQAYDQG IAREDLLGKY RRFKEIVPSK DATA SEQUENCE SEEKQLFRAY EQENDVSCYQ TIKKAREEXE EHIQ 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 6 T HA 0.000 nan 4.350 nan 0.000 0.228 6 T C 0.000 174.699 174.700 -0.001 0.000 1.109 6 T CA 0.000 62.101 62.100 0.001 0.000 1.349 6 T CB 0.000 68.868 68.868 0.001 0.000 0.612 7 L N 3.836 125.057 121.223 -0.003 0.000 2.426 7 L HA 0.419 4.759 4.340 0.001 0.000 0.271 7 L C -1.580 175.285 176.870 -0.008 0.000 1.169 7 L CA -1.607 53.229 54.840 -0.006 0.000 0.836 7 L CB 0.240 42.294 42.059 -0.008 0.000 1.112 7 L HN 0.241 nan 8.230 nan 0.000 0.465 8 P HA 0.200 nan 4.420 nan 0.000 0.276 8 P C -0.348 176.940 177.300 -0.021 0.000 1.264 8 P CA -0.123 62.969 63.100 -0.014 0.000 0.769 8 P CB 0.544 32.235 31.700 -0.015 0.000 0.840 9 I N 2.606 123.164 120.570 -0.021 0.000 2.634 9 I HA 0.070 4.240 4.170 0.001 0.000 0.284 9 I C 1.026 177.106 176.117 -0.060 0.000 1.124 9 I CA 0.536 61.816 61.300 -0.033 0.000 1.417 9 I CB 0.514 38.503 38.000 -0.019 0.000 1.396 9 I HN 0.444 nan 8.210 nan 0.000 0.571 10 S N 6.890 122.540 115.700 -0.083 0.000 2.538 10 S HA 0.754 5.224 4.470 0.001 0.000 0.288 10 S C -0.951 173.537 174.600 -0.187 0.000 1.108 10 S CA -0.972 57.153 58.200 -0.126 0.000 0.971 10 S CB 1.561 64.703 63.200 -0.097 0.000 1.041 10 S HN 0.446 nan 8.310 nan 0.000 0.483 11 L N 2.161 123.188 121.223 -0.327 0.000 2.341 11 L HA 0.588 4.928 4.340 0.001 0.000 0.278 11 L C -0.974 175.566 176.870 -0.551 0.000 1.005 11 L CA -0.592 53.909 54.840 -0.565 0.000 0.818 11 L CB 1.738 43.128 42.059 -1.115 0.000 1.259 11 L HN 0.777 nan 8.230 nan 0.000 0.418 12 D N 2.710 122.891 120.400 -0.364 0.000 2.462 12 D HA 0.318 4.958 4.640 0.001 0.000 0.249 12 D C -1.340 175.013 176.300 0.088 0.000 1.117 12 D CA -0.196 53.718 54.000 -0.142 0.000 0.900 12 D CB 0.579 41.351 40.800 -0.046 0.000 1.039 12 D HN 0.116 nan 8.370 nan 0.000 0.516 13 W N 2.051 123.332 121.300 -0.032 0.000 2.647 13 W HA 0.436 5.096 4.660 0.000 0.000 0.353 13 W C 0.623 177.126 176.519 -0.028 0.000 1.080 13 W CA -1.369 55.953 57.345 -0.039 0.000 1.208 13 W CB 0.729 30.164 29.460 -0.041 0.000 1.396 13 W HN 0.269 nan 8.180 nan 0.000 0.573 14 S N -0.576 115.245 115.700 0.201 0.000 2.624 14 S HA 0.191 4.661 4.470 0.001 0.000 0.263 14 S C 0.938 175.601 174.600 0.105 0.000 1.287 14 S CA 0.100 58.362 58.200 0.104 0.000 0.990 14 S CB 1.199 64.427 63.200 0.047 0.000 0.950 14 S HN 0.395 nan 8.310 nan 0.000 0.561 15 T N 1.385 115.979 114.554 0.067 0.000 2.684 15 T HA -0.133 4.217 4.350 0.001 0.000 0.267 15 T C 1.607 176.329 174.700 0.037 0.000 1.036 15 T CA 2.009 64.144 62.100 0.058 0.000 1.148 15 T CB -0.591 68.300 68.868 0.038 0.000 0.863 15 T HN 0.753 nan 8.240 nan 0.000 0.436 16 E N 0.823 121.031 120.200 0.013 0.000 2.153 16 E HA -0.132 4.218 4.350 0.001 0.000 0.194 16 E C 2.316 178.887 176.600 -0.049 0.000 0.988 16 E CA 0.902 57.293 56.400 -0.015 0.000 0.811 16 E CB -0.113 29.578 29.700 -0.014 0.000 0.746 16 E HN 0.626 nan 8.360 nan 0.000 0.466 17 E N 0.489 120.658 120.200 -0.053 0.000 2.106 17 E HA -0.125 4.225 4.350 0.001 0.000 0.192 17 E C 2.223 178.732 176.600 -0.152 0.000 0.984 17 E CA 0.749 57.051 56.400 -0.162 0.000 0.806 17 E CB 0.092 29.661 29.700 -0.219 0.000 0.750 17 E HN 0.051 nan 8.360 nan 0.000 0.458 18 V N 1.790 121.739 119.914 0.059 0.000 2.295 18 V HA -0.257 3.863 4.120 0.001 0.000 0.246 18 V C 2.202 178.328 176.094 0.054 0.000 1.049 18 V CA 1.284 63.701 62.300 0.195 0.000 1.024 18 V CB -0.331 31.634 31.823 0.237 0.000 0.648 18 V HN 0.296 nan 8.190 nan 0.000 0.447 19 I N 0.103 120.648 120.570 -0.041 0.000 2.361 19 I HA -0.174 3.996 4.170 0.001 0.000 0.251 19 I C 2.240 178.162 176.117 -0.325 0.000 1.133 19 I CA 1.434 62.614 61.300 -0.200 0.000 1.413 19 I CB -1.355 36.516 38.000 -0.215 0.000 1.073 19 I HN 0.346 nan 8.210 nan 0.000 0.424 20 D N 0.688 120.980 120.400 -0.179 0.000 2.144 20 D HA -0.108 4.533 4.640 0.001 0.000 0.199 20 D C 2.441 178.741 176.300 -0.000 0.000 0.984 20 D CA 0.922 54.867 54.000 -0.093 0.000 0.834 20 D CB 0.006 40.741 40.800 -0.108 0.000 0.955 20 D HN 0.140 nan 8.370 nan 0.000 0.465 21 V N 0.493 120.388 119.914 -0.032 0.000 2.453 21 V HA -0.168 3.953 4.120 0.001 0.000 0.247 21 V C 2.626 178.909 176.094 0.314 0.000 1.048 21 V CA 0.786 63.172 62.300 0.145 0.000 1.049 21 V CB -0.247 31.609 31.823 0.054 0.000 0.672 21 V HN 0.046 nan 8.190 nan 0.000 0.457 22 V N -0.330 119.716 119.914 0.220 0.000 2.287 22 V HA -0.281 3.839 4.120 0.001 0.000 0.248 22 V C 2.464 178.718 176.094 0.267 0.000 1.053 22 V CA 2.110 64.560 62.300 0.250 0.000 1.027 22 V CB -0.893 30.996 31.823 0.109 0.000 0.646 22 V HN 0.588 nan 8.190 nan 0.000 0.447 23 H N -1.238 117.917 119.070 0.142 0.000 2.421 23 H HA -0.137 4.420 4.556 0.001 0.000 0.298 23 H C 1.957 177.318 175.328 0.054 0.000 1.087 23 H CA 1.544 57.644 56.048 0.086 0.000 1.330 23 H CB -0.544 29.260 29.762 0.071 0.000 1.388 23 H HN 0.519 nan 8.280 nan 0.000 0.526 24 F N 0.477 120.457 119.950 0.050 0.000 2.084 24 F HA -0.153 4.374 4.527 0.000 0.000 0.296 24 F C 2.012 177.654 175.800 -0.265 0.000 1.111 24 F CA 1.172 59.084 58.000 -0.147 0.000 1.224 24 F CB -0.803 38.031 39.000 -0.278 0.000 0.991 24 F HN -0.009 nan 8.300 nan 0.000 0.471 25 F N 0.760 120.551 119.950 -0.264 0.000 2.234 25 F HA -0.185 4.342 4.527 0.000 0.000 0.299 25 F C 2.522 178.086 175.800 -0.393 0.000 1.087 25 F CA 1.403 59.054 58.000 -0.583 0.000 1.340 25 F CB -0.648 37.976 39.000 -0.626 0.000 1.031 25 F HN 0.054 nan 8.300 nan 0.000 0.500 26 Q N -0.096 119.703 119.800 -0.002 0.000 2.167 26 Q HA -0.140 4.200 4.340 0.001 0.000 0.202 26 Q C 2.485 178.445 176.000 -0.066 0.000 0.970 26 Q CA 1.121 56.937 55.803 0.022 0.000 0.855 26 Q CB -0.317 28.477 28.738 0.092 0.000 0.911 26 Q HN 0.460 nan 8.270 nan 0.000 0.438 27 A N 0.942 123.665 122.820 -0.162 0.000 1.930 27 A HA -0.147 4.174 4.320 0.001 0.000 0.217 27 A C 1.961 179.405 177.584 -0.233 0.000 1.175 27 A CA 0.909 52.832 52.037 -0.191 0.000 0.627 27 A CB -0.328 18.548 19.000 -0.208 0.000 0.815 27 A HN 0.221 nan 8.150 nan 0.000 0.443 28 I N 0.225 120.570 120.570 -0.376 0.000 2.226 28 I HA -0.163 4.007 4.170 0.001 0.000 0.245 28 I C 2.343 178.473 176.117 0.022 0.000 1.100 28 I CA 1.246 62.391 61.300 -0.258 0.000 1.374 28 I CB -1.379 36.382 38.000 -0.398 0.000 1.057 28 I HN 0.355 nan 8.210 nan 0.000 0.413 29 E N 0.456 120.665 120.200 0.015 0.000 2.077 29 E HA -0.267 4.083 4.350 0.001 0.000 0.193 29 E C 2.064 178.727 176.600 0.105 0.000 0.989 29 E CA 0.998 57.461 56.400 0.105 0.000 0.800 29 E CB -0.298 29.459 29.700 0.095 0.000 0.746 29 E HN 0.579 nan 8.360 nan 0.000 0.452 30 Q N 0.379 120.194 119.800 0.025 0.000 2.124 30 Q HA -0.132 4.208 4.340 0.001 0.000 0.202 30 Q C 2.010 177.996 176.000 -0.024 0.000 0.977 30 Q CA 1.474 57.277 55.803 -0.001 0.000 0.850 30 Q CB -0.084 28.630 28.738 -0.039 0.000 0.901 30 Q HN 0.214 nan 8.270 nan 0.000 0.429 31 A N -0.362 122.424 122.820 -0.057 0.000 2.019 31 A HA -0.174 4.146 4.320 0.001 0.000 0.219 31 A C 1.290 178.745 177.584 -0.215 0.000 1.164 31 A CA 1.157 53.088 52.037 -0.176 0.000 0.644 31 A CB -0.637 18.216 19.000 -0.244 0.000 0.805 31 A HN 0.591 nan 8.150 nan 0.000 0.449 32 Y N -1.147 119.113 120.300 -0.066 0.000 2.482 32 Y HA 0.047 4.597 4.550 0.000 0.000 0.270 32 Y C 1.925 177.813 175.900 -0.020 0.000 1.152 32 Y CA 0.437 58.514 58.100 -0.038 0.000 1.292 32 Y CB 0.206 38.650 38.460 -0.027 0.000 1.070 32 Y HN 0.361 nan 8.280 nan 0.000 0.528 33 D N -0.484 119.974 120.400 0.097 0.000 2.736 33 D HA -0.076 4.564 4.640 0.001 0.000 0.251 33 D C 1.832 178.157 176.300 0.042 0.000 1.348 33 D CA 0.681 54.721 54.000 0.066 0.000 1.160 33 D CB -0.038 40.795 40.800 0.055 0.000 0.928 33 D HN 0.161 nan 8.370 nan 0.000 0.228 34 Q N 0.820 120.643 119.800 0.038 0.000 2.403 34 Q HA 0.252 4.593 4.340 0.001 0.000 0.203 34 Q C 0.572 176.631 176.000 0.099 0.000 0.932 34 Q CA 0.702 56.541 55.803 0.060 0.000 0.945 34 Q CB 0.473 29.243 28.738 0.054 0.000 1.045 34 Q HN 0.444 nan 8.270 nan 0.000 0.511 35 G N 1.060 109.856 108.800 -0.007 0.000 2.663 35 G HA2 -0.075 3.885 3.960 0.001 0.000 0.686 35 G HA3 -0.075 3.885 3.960 0.001 0.000 0.686 35 G C -1.376 173.384 174.900 -0.234 0.000 1.288 35 G CA -0.281 44.705 45.100 -0.191 0.000 0.836 35 G HN 0.451 nan 8.290 nan 0.000 0.584 36 I N -0.085 120.245 120.570 -0.400 0.000 2.913 36 I HA 0.707 4.877 4.170 0.001 0.000 0.302 36 I C 0.467 176.426 176.117 -0.263 0.000 1.246 36 I CA -0.748 60.405 61.300 -0.244 0.000 1.010 36 I CB 1.884 39.782 38.000 -0.170 0.000 1.259 36 I HN 1.767 nan 8.210 nan 0.000 0.434 37 A N 5.729 128.469 122.820 -0.134 0.000 2.488 37 A HA 0.245 4.565 4.320 0.001 0.000 0.249 37 A C 1.224 178.756 177.584 -0.086 0.000 1.083 37 A CA 0.014 52.000 52.037 -0.086 0.000 0.768 37 A CB 0.435 19.416 19.000 -0.032 0.000 1.017 37 A HN 0.970 nan 8.150 nan 0.000 0.496 38 R N 1.350 121.804 120.500 -0.078 0.000 2.096 38 R HA -0.222 4.118 4.340 0.001 0.000 0.240 38 R C 1.789 178.070 176.300 -0.033 0.000 1.139 38 R CA 2.302 58.363 56.100 -0.064 0.000 0.952 38 R CB -0.193 30.078 30.300 -0.049 0.000 0.854 38 R HN 0.944 nan 8.270 nan 0.000 0.436 39 E N -0.179 120.009 120.200 -0.019 0.000 2.110 39 E HA -0.230 4.120 4.350 0.001 0.000 0.193 39 E C 1.468 178.071 176.600 0.004 0.000 0.988 39 E CA 1.731 58.130 56.400 -0.002 0.000 0.804 39 E CB -0.103 29.597 29.700 -0.001 0.000 0.745 39 E HN 0.387 nan 8.360 nan 0.000 0.458 40 D N -0.321 120.073 120.400 -0.010 0.000 2.123 40 D HA -0.159 4.481 4.640 0.001 0.000 0.200 40 D C 1.972 178.277 176.300 0.008 0.000 0.976 40 D CA 0.708 54.704 54.000 -0.006 0.000 0.831 40 D CB -0.090 40.695 40.800 -0.025 0.000 0.974 40 D HN 0.201 nan 8.370 nan 0.000 0.469 41 L N 0.339 121.554 121.223 -0.013 0.000 2.012 41 L HA -0.066 4.274 4.340 0.001 0.000 0.210 41 L C 2.105 179.028 176.870 0.089 0.000 1.073 41 L CA 1.620 56.458 54.840 -0.004 0.000 0.748 41 L CB -0.654 41.364 42.059 -0.069 0.000 0.891 41 L HN 0.185 nan 8.230 nan 0.000 0.431 42 L N -0.903 120.365 121.223 0.076 0.000 2.141 42 L HA -0.077 4.264 4.340 0.001 0.000 0.209 42 L C 2.486 179.446 176.870 0.149 0.000 1.094 42 L CA 0.988 55.913 54.840 0.141 0.000 0.763 42 L CB -1.321 40.790 42.059 0.087 0.000 0.908 42 L HN 0.476 nan 8.230 nan 0.000 0.437 43 G N 0.203 109.058 108.800 0.092 0.000 2.422 43 G HA2 -0.226 3.734 3.960 0.001 0.000 0.218 43 G HA3 -0.226 3.734 3.960 0.001 0.000 0.218 43 G C 1.712 176.667 174.900 0.092 0.000 1.146 43 G CA 0.447 45.589 45.100 0.070 0.000 0.769 43 G HN 0.303 nan 8.290 nan 0.000 0.547 44 K N -0.954 119.530 120.400 0.141 0.000 2.155 44 K HA 0.014 4.334 4.320 0.001 0.000 0.203 44 K C 2.120 178.885 176.600 0.276 0.000 1.052 44 K CA 0.680 57.089 56.287 0.203 0.000 0.948 44 K CB -0.217 32.417 32.500 0.223 0.000 0.728 44 K HN 0.373 nan 8.250 nan 0.000 0.448 45 Y N 1.893 122.305 120.300 0.187 0.000 2.263 45 Y HA -0.103 4.447 4.550 0.000 0.000 0.292 45 Y C 1.946 177.855 175.900 0.016 0.000 1.130 45 Y CA 1.215 59.352 58.100 0.062 0.000 1.179 45 Y CB 0.116 38.655 38.460 0.133 0.000 0.998 45 Y HN -0.115 nan 8.280 nan 0.000 0.532 46 R N 0.017 120.470 120.500 -0.078 0.000 2.091 46 R HA -0.186 4.154 4.340 0.001 0.000 0.238 46 R C 2.287 178.472 176.300 -0.190 0.000 1.136 46 R CA 1.585 57.583 56.100 -0.170 0.000 0.959 46 R CB -0.505 29.771 30.300 -0.039 0.000 0.856 46 R HN 0.221 nan 8.270 nan 0.000 0.437 47 R N 0.751 121.186 120.500 -0.109 0.000 2.092 47 R HA -0.110 4.230 4.340 0.001 0.000 0.231 47 R C 1.998 178.170 176.300 -0.213 0.000 1.119 47 R CA 1.266 57.291 56.100 -0.126 0.000 0.970 47 R CB -0.948 29.319 30.300 -0.055 0.000 0.864 47 R HN 0.180 nan 8.270 nan 0.000 0.440 48 F N 1.223 120.930 119.950 -0.405 0.000 2.126 48 F HA -0.185 4.342 4.527 0.000 0.000 0.299 48 F C 1.501 176.981 175.800 -0.533 0.000 1.096 48 F CA 1.648 59.314 58.000 -0.556 0.000 1.255 48 F CB 0.014 38.483 39.000 -0.885 0.000 0.997 48 F HN -0.066 nan 8.300 nan 0.000 0.479 49 K N 0.514 120.668 120.400 -0.410 0.000 2.365 49 K HA -0.084 4.236 4.320 0.001 0.000 0.199 49 K C 1.895 178.295 176.600 -0.334 0.000 1.045 49 K CA 0.744 56.790 56.287 -0.402 0.000 0.962 49 K CB -0.411 31.833 32.500 -0.427 0.000 0.759 49 K HN 0.420 nan 8.250 nan 0.000 0.469 50 E N 0.494 120.509 120.200 -0.308 0.000 2.107 50 E HA -0.037 4.313 4.350 0.001 0.000 0.191 50 E C 2.045 178.474 176.600 -0.285 0.000 0.982 50 E CA 0.746 57.002 56.400 -0.239 0.000 0.809 50 E CB 0.040 29.624 29.700 -0.194 0.000 0.756 50 E HN 0.325 nan 8.360 nan 0.000 0.459 51 I N 0.219 120.533 120.570 -0.427 0.000 2.480 51 I HA -0.091 4.079 4.170 0.001 0.000 0.251 51 I C 0.822 176.639 176.117 -0.501 0.000 1.124 51 I CA 0.477 61.455 61.300 -0.537 0.000 1.444 51 I CB 0.548 38.039 38.000 -0.849 0.000 1.098 51 I HN -0.224 nan 8.210 nan 0.000 0.428 52 V N 3.172 122.723 119.914 -0.606 0.000 2.326 52 V HA 0.184 4.305 4.120 0.001 0.000 0.254 52 V C -1.562 174.349 176.094 -0.306 0.000 1.022 52 V CA -0.819 61.205 62.300 -0.461 0.000 1.074 52 V CB 0.365 31.709 31.823 -0.798 0.000 1.305 52 V HN 0.091 nan 8.190 nan 0.000 0.506 53 P HA -0.041 nan 4.420 nan 0.000 0.221 53 P C 0.681 177.930 177.300 -0.085 0.000 1.150 53 P CA 0.606 63.625 63.100 -0.134 0.000 0.800 53 P CB 0.407 32.045 31.700 -0.104 0.000 0.787 54 S N 0.876 116.533 115.700 -0.071 0.000 2.516 54 S HA 0.043 4.513 4.470 0.001 0.000 0.282 54 S C 1.339 175.918 174.600 -0.036 0.000 1.286 54 S CA -0.249 57.927 58.200 -0.040 0.000 1.066 54 S CB 0.884 64.069 63.200 -0.025 0.000 0.884 54 S HN 0.135 nan 8.310 nan 0.000 0.491 55 K N 2.851 123.239 120.400 -0.020 0.000 2.148 55 K HA -0.127 4.194 4.320 0.001 0.000 0.204 55 K C 2.155 178.742 176.600 -0.022 0.000 1.050 55 K CA 1.561 57.840 56.287 -0.013 0.000 0.942 55 K CB -0.204 32.299 32.500 0.005 0.000 0.724 55 K HN 0.705 nan 8.250 nan 0.000 0.446 56 S N 0.554 116.246 115.700 -0.012 0.000 2.368 56 S HA -0.142 4.328 4.470 0.001 0.000 0.224 56 S C 1.695 176.294 174.600 -0.001 0.000 1.029 56 S CA 1.083 59.280 58.200 -0.005 0.000 0.988 56 S CB -0.272 62.928 63.200 -0.000 0.000 0.838 56 S HN 0.395 nan 8.310 nan 0.000 0.462 57 E N 1.342 121.542 120.200 0.000 0.000 2.072 57 E HA -0.159 4.192 4.350 0.001 0.000 0.191 57 E C 2.230 178.850 176.600 0.033 0.000 0.985 57 E CA 1.155 57.572 56.400 0.027 0.000 0.801 57 E CB -0.193 29.526 29.700 0.032 0.000 0.750 57 E HN 0.793 nan 8.360 nan 0.000 0.452 58 E N 1.736 121.916 120.200 -0.032 0.000 2.058 58 E HA -0.271 4.079 4.350 0.001 0.000 0.194 58 E C 2.121 178.499 176.600 -0.370 0.000 0.997 58 E CA 1.308 57.619 56.400 -0.148 0.000 0.801 58 E CB 0.027 29.629 29.700 -0.164 0.000 0.746 58 E HN 0.022 nan 8.360 nan 0.000 0.450 59 K N -0.284 120.004 120.400 -0.186 0.000 2.063 59 K HA -0.207 4.113 4.320 0.001 0.000 0.208 59 K C 2.325 178.962 176.600 0.063 0.000 1.048 59 K CA 1.668 57.916 56.287 -0.065 0.000 0.928 59 K CB 0.074 32.571 32.500 -0.005 0.000 0.713 59 K HN 0.121 nan 8.250 nan 0.000 0.442 60 Q N 0.455 120.297 119.800 0.070 0.000 2.172 60 Q HA -0.075 4.266 4.340 0.001 0.000 0.200 60 Q C 2.217 178.340 176.000 0.204 0.000 0.964 60 Q CA 0.983 56.857 55.803 0.119 0.000 0.855 60 Q CB -0.089 28.698 28.738 0.081 0.000 0.918 60 Q HN 0.386 nan 8.270 nan 0.000 0.444 61 L N -0.511 120.873 121.223 0.267 0.000 2.056 61 L HA -0.128 4.212 4.340 0.001 0.000 0.207 61 L C 2.159 179.423 176.870 0.656 0.000 1.078 61 L CA 0.730 55.851 54.840 0.467 0.000 0.749 61 L CB -0.388 42.071 42.059 0.666 0.000 0.901 61 L HN 0.097 nan 8.230 nan 0.000 0.433 62 F N 0.173 120.382 119.950 0.432 0.000 2.134 62 F HA -0.184 4.343 4.527 0.000 0.000 0.299 62 F C 2.779 178.753 175.800 0.290 0.000 1.097 62 F CA 1.210 59.458 58.000 0.413 0.000 1.264 62 F CB -0.991 38.194 39.000 0.307 0.000 1.001 62 F HN 0.064 nan 8.300 nan 0.000 0.479 63 R N 0.458 121.202 120.500 0.407 0.000 2.081 63 R HA -0.144 4.196 4.340 0.001 0.000 0.235 63 R C 2.318 178.724 176.300 0.176 0.000 1.131 63 R CA 1.418 57.660 56.100 0.236 0.000 0.960 63 R CB -0.442 29.957 30.300 0.166 0.000 0.856 63 R HN 0.200 nan 8.270 nan 0.000 0.436 64 A N -0.044 122.888 122.820 0.188 0.000 1.902 64 A HA -0.228 4.092 4.320 0.001 0.000 0.217 64 A C 2.012 179.635 177.584 0.066 0.000 1.181 64 A CA 1.369 53.474 52.037 0.113 0.000 0.623 64 A CB -0.831 18.244 19.000 0.125 0.000 0.818 64 A HN 0.600 nan 8.150 nan 0.000 0.443 65 Y N 0.621 120.908 120.300 -0.022 0.000 2.220 65 Y HA -0.107 4.443 4.550 0.000 0.000 0.291 65 Y C 2.179 178.033 175.900 -0.077 0.000 1.129 65 Y CA 2.038 60.037 58.100 -0.168 0.000 1.161 65 Y CB -0.174 38.039 38.460 -0.412 0.000 0.997 65 Y HN 0.458 nan 8.280 nan 0.000 0.522 66 E N -0.353 119.881 120.200 0.057 0.000 2.347 66 E HA -0.235 4.115 4.350 0.001 0.000 0.196 66 E C 1.977 178.529 176.600 -0.080 0.000 1.008 66 E CA 0.730 57.120 56.400 -0.017 0.000 0.852 66 E CB -0.075 29.679 29.700 0.090 0.000 0.783 66 E HN 0.582 nan 8.360 nan 0.000 0.505 67 Q N 0.744 120.505 119.800 -0.066 0.000 2.224 67 Q HA -0.166 4.174 4.340 0.001 0.000 0.203 67 Q C 0.994 176.925 176.000 -0.114 0.000 0.970 67 Q CA 1.168 56.933 55.803 -0.063 0.000 0.865 67 Q CB 0.304 29.021 28.738 -0.034 0.000 0.922 67 Q HN 0.260 nan 8.270 nan 0.000 0.445 68 E N -0.624 119.456 120.200 -0.200 0.000 2.601 68 E HA 0.176 4.527 4.350 0.001 0.000 0.219 68 E C -0.674 175.745 176.600 -0.302 0.000 0.964 68 E CA -0.184 56.082 56.400 -0.224 0.000 1.050 68 E CB 0.760 30.328 29.700 -0.221 0.000 1.068 68 E HN 0.176 nan 8.360 nan 0.000 0.496 69 N N 1.392 119.865 118.700 -0.379 0.000 2.310 69 N HA 0.054 4.795 4.740 0.001 0.000 0.292 69 N C -1.350 174.009 175.510 -0.251 0.000 1.049 69 N CA -0.409 52.410 53.050 -0.384 0.000 0.849 69 N CB 1.913 39.959 38.487 -0.736 0.000 1.532 69 N HN -0.067 nan 8.380 nan 0.000 0.479 70 D N 2.412 122.685 120.400 -0.213 0.000 2.671 70 D HA 0.138 4.778 4.640 0.001 0.000 0.228 70 D C -0.281 175.797 176.300 -0.369 0.000 1.102 70 D CA 0.089 53.963 54.000 -0.209 0.000 1.044 70 D CB -0.250 40.456 40.800 -0.157 0.000 1.113 70 D HN 0.344 nan 8.370 nan 0.000 0.480 71 V N -1.451 118.258 119.914 -0.341 0.000 3.206 71 V HA 0.694 4.814 4.120 0.001 0.000 0.305 71 V C -0.696 175.311 176.094 -0.146 0.000 1.257 71 V CA -0.998 60.968 62.300 -0.556 0.000 1.057 71 V CB 2.026 33.539 31.823 -0.517 0.000 1.075 71 V HN 0.049 nan 8.190 nan 0.000 0.443 72 S N -0.175 115.530 115.700 0.008 0.000 2.774 72 S HA 0.386 4.856 4.470 0.001 0.000 0.297 72 S C 0.590 175.205 174.600 0.025 0.000 1.143 72 S CA -0.084 58.164 58.200 0.081 0.000 1.090 72 S CB 0.750 64.032 63.200 0.136 0.000 1.019 72 S HN 0.978 nan 8.310 nan 0.000 0.482 73 C N 4.104 123.330 119.300 -0.123 0.000 2.429 73 C HA -0.026 4.434 4.460 0.001 0.000 0.277 73 C C 2.137 176.959 174.990 -0.281 0.000 1.262 73 C CA 0.763 59.528 59.018 -0.423 0.000 1.733 73 C CB -1.670 25.339 27.740 -1.220 0.000 2.010 73 C HN 1.005 nan 8.230 nan 0.000 0.483 74 Y N 1.882 122.068 120.300 -0.191 0.000 2.097 74 Y HA -0.250 4.300 4.550 0.001 0.000 0.282 74 Y C 2.559 178.427 175.900 -0.052 0.000 1.152 74 Y CA 1.928 60.007 58.100 -0.035 0.000 1.136 74 Y CB -0.889 37.619 38.460 0.080 0.000 0.975 74 Y HN 0.393 nan 8.280 nan 0.000 0.498 75 Q N -0.797 118.882 119.800 -0.202 0.000 2.135 75 Q HA -0.174 4.167 4.340 0.001 0.000 0.204 75 Q C 2.114 177.960 176.000 -0.257 0.000 0.981 75 Q CA 2.271 57.900 55.803 -0.289 0.000 0.856 75 Q CB -0.241 28.459 28.738 -0.064 0.000 0.902 75 Q HN 0.491 nan 8.270 nan 0.000 0.425 76 T N 1.067 115.510 114.554 -0.185 0.000 2.737 76 T HA -0.080 4.271 4.350 0.001 0.000 0.265 76 T C 1.790 176.347 174.700 -0.239 0.000 1.038 76 T CA 0.799 62.775 62.100 -0.206 0.000 1.144 76 T CB -0.012 68.760 68.868 -0.161 0.000 0.866 76 T HN 0.140 nan 8.240 nan 0.000 0.434 77 I N 1.421 121.827 120.570 -0.273 0.000 2.315 77 I HA -0.051 4.120 4.170 0.001 0.000 0.248 77 I C 2.368 178.324 176.117 -0.268 0.000 1.117 77 I CA 1.235 62.353 61.300 -0.303 0.000 1.404 77 I CB -0.999 36.715 38.000 -0.477 0.000 1.071 77 I HN 0.270 nan 8.210 nan 0.000 0.419 78 K N 1.472 121.677 120.400 -0.324 0.000 2.002 78 K HA -0.235 4.085 4.320 0.001 0.000 0.209 78 K C 2.256 178.727 176.600 -0.215 0.000 1.048 78 K CA 1.620 57.722 56.287 -0.309 0.000 0.930 78 K CB -0.049 32.119 32.500 -0.553 0.000 0.714 78 K HN 0.089 nan 8.250 nan 0.000 0.438 79 K N 0.042 120.310 120.400 -0.220 0.000 2.063 79 K HA -0.158 4.162 4.320 0.001 0.000 0.208 79 K C 1.985 178.505 176.600 -0.133 0.000 1.048 79 K CA 1.325 57.514 56.287 -0.163 0.000 0.928 79 K CB -0.190 32.209 32.500 -0.170 0.000 0.713 79 K HN 0.254 nan 8.250 nan 0.000 0.442 80 A N 1.438 124.171 122.820 -0.145 0.000 1.877 80 A HA -0.163 4.158 4.320 0.001 0.000 0.216 80 A C 2.130 179.666 177.584 -0.080 0.000 1.186 80 A CA 1.445 53.414 52.037 -0.113 0.000 0.620 80 A CB -0.472 18.456 19.000 -0.120 0.000 0.822 80 A HN 0.318 nan 8.150 nan 0.000 0.443 81 R N -0.607 119.843 120.500 -0.084 0.000 2.073 81 R HA -0.119 4.221 4.340 0.001 0.000 0.234 81 R C 2.171 178.448 176.300 -0.039 0.000 1.134 81 R CA 1.737 57.809 56.100 -0.047 0.000 0.952 81 R CB -0.257 30.017 30.300 -0.042 0.000 0.850 81 R HN 0.684 nan 8.270 nan 0.000 0.433 82 E N -0.075 120.092 120.200 -0.055 0.000 2.122 82 E HA -0.046 4.304 4.350 0.001 0.000 0.190 82 E C 0.310 176.887 176.600 -0.038 0.000 0.977 82 E CA 0.584 56.959 56.400 -0.042 0.000 0.820 82 E CB 0.278 29.948 29.700 -0.049 0.000 0.770 82 E HN 0.375 nan 8.360 nan 0.000 0.462 86 E N 1.364 121.571 120.200 0.012 0.000 2.152 86 E HA -0.092 4.258 4.350 0.001 0.000 0.192 86 E C 0.029 176.640 176.600 0.017 0.000 0.983 86 E CA 1.143 57.549 56.400 0.010 0.000 0.818 86 E CB 0.134 29.846 29.700 0.020 0.000 0.758 86 E HN 0.529 nan 8.360 nan 0.000 0.467 87 H N 0.610 119.655 119.070 -0.042 0.000 2.652 87 H HA 0.248 4.804 4.556 0.001 0.000 0.298 87 H C -0.652 174.637 175.328 -0.065 0.000 1.076 87 H CA -0.275 55.744 56.048 -0.049 0.000 1.360 87 H CB -0.006 29.730 29.762 -0.043 0.000 1.421 87 H HN 0.033 nan 8.280 nan 0.000 0.464 88 I N 5.236 125.540 120.570 -0.443 0.000 2.354 88 I HA 0.205 4.375 4.170 0.001 0.000 0.292 88 I C 0.112 175.986 176.117 -0.406 0.000 0.989 88 I CA -0.224 60.885 61.300 -0.319 0.000 1.188 88 I CB 1.729 39.580 38.000 -0.248 0.000 1.342 88 I HN 0.539 nan 8.210 nan 0.000 0.457 89 Q N 0.000 119.657 119.800 -0.238 0.000 2.315 89 Q HA 0.000 4.340 4.340 0.001 0.000 0.214 89 Q CA 0.000 55.682 55.803 -0.202 0.000 1.022 89 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 89 Q HN 0.000 nan 8.270 nan 0.000 0.481