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 3h1k_1_T DATA FIRST_RESID 2 DATA SEQUENCE IHFGNLARVR HIITYSLSPF EQRAIPNIFS DALPNVWRRF SSQVFKVAPP DATA SEQUENCE FLGAYLLYSW GTQEFERLKR KNPADYEND VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.005 176.117 -0.186 0.000 1.063 2 I CA 0.000 61.247 61.300 -0.088 0.000 1.566 2 I CB 0.000 37.937 38.000 -0.105 0.000 1.214 3 H N 3.160 122.231 119.070 0.001 0.000 2.129 3 H HA 0.197 4.753 4.556 0.000 0.000 0.147 3 H C -1.331 174.037 175.328 0.066 0.000 1.010 3 H CA 0.003 56.038 56.048 -0.021 0.000 0.545 3 H CB -0.048 29.643 29.762 -0.118 0.000 1.101 3 H HN 0.448 nan 8.280 nan 0.000 0.372 4 F N 0.906 120.910 119.950 0.089 0.000 2.443 4 F HA 0.465 4.992 4.527 -0.000 0.000 0.369 4 F C 1.004 176.819 175.800 0.025 0.000 1.090 4 F CA 0.307 58.337 58.000 0.051 0.000 1.129 4 F CB 1.426 40.448 39.000 0.037 0.000 1.367 4 F HN 0.329 nan 8.300 nan 0.000 0.465 5 G N 2.225 111.150 108.800 0.208 0.000 3.505 5 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.210 5 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.210 5 G C 0.821 175.759 174.900 0.063 0.000 1.047 5 G CA -0.395 44.752 45.100 0.078 0.000 0.884 5 G HN 0.433 nan 8.290 nan 0.000 0.434 6 N N 1.190 119.940 118.700 0.083 0.000 2.354 6 N HA 0.070 4.810 4.740 -0.000 0.000 0.179 6 N C 2.301 177.849 175.510 0.063 0.000 1.021 6 N CA 0.917 54.002 53.050 0.058 0.000 0.887 6 N CB -0.025 38.493 38.487 0.051 0.000 0.974 6 N HN 0.478 nan 8.380 nan 0.000 0.437 7 L N 0.787 122.067 121.223 0.095 0.000 2.120 7 L HA -0.244 4.096 4.340 -0.000 0.000 0.248 7 L C 1.096 177.994 176.870 0.045 0.000 1.102 7 L CA 1.671 56.562 54.840 0.084 0.000 0.842 7 L CB -0.660 41.465 42.059 0.111 0.000 0.940 7 L HN 0.166 nan 8.230 nan 0.000 0.440 8 A N -1.320 121.517 122.820 0.028 0.000 2.594 8 A HA 0.641 4.961 4.320 -0.000 0.000 0.291 8 A C -0.826 176.752 177.584 -0.009 0.000 1.105 8 A CA -0.624 51.418 52.037 0.009 0.000 0.694 8 A CB 1.318 20.323 19.000 0.008 0.000 1.291 8 A HN 0.256 nan 8.150 nan 0.000 0.410 9 R N 0.665 121.155 120.500 -0.017 0.000 2.210 9 R HA 0.537 4.877 4.340 -0.000 0.000 0.338 9 R C -1.518 174.753 176.300 -0.049 0.000 1.062 9 R CA 0.170 56.249 56.100 -0.034 0.000 0.902 9 R CB 0.217 30.498 30.300 -0.031 0.000 1.050 9 R HN 0.455 nan 8.270 nan 0.000 0.461 10 V N 5.668 125.543 119.914 -0.066 0.000 2.487 10 V HA 0.555 4.675 4.120 -0.000 0.000 0.298 10 V C -0.017 175.996 176.094 -0.136 0.000 1.028 10 V CA -0.754 61.497 62.300 -0.081 0.000 0.860 10 V CB 1.787 33.572 31.823 -0.064 0.000 0.991 10 V HN 0.771 nan 8.190 nan 0.000 0.427 11 R N 1.662 122.046 120.500 -0.194 0.000 2.795 11 R HA 0.595 4.935 4.340 -0.000 0.000 0.275 11 R C -0.677 175.410 176.300 -0.354 0.000 0.981 11 R CA -1.114 54.748 56.100 -0.397 0.000 0.917 11 R CB 1.521 31.402 30.300 -0.698 0.000 1.202 11 R HN 0.990 nan 8.270 nan 0.000 0.469 12 H N 0.604 119.661 119.070 -0.021 0.000 2.765 12 H HA -0.164 4.392 4.556 -0.000 0.000 0.332 12 H C -0.870 174.444 175.328 -0.024 0.000 1.180 12 H CA 0.330 56.366 56.048 -0.020 0.000 1.142 12 H CB -1.402 28.354 29.762 -0.010 0.000 1.576 12 H HN 0.343 nan 8.280 nan 0.000 0.420 13 I N 1.798 122.385 120.570 0.028 0.000 2.533 13 I HA 0.401 4.571 4.170 -0.000 0.000 0.290 13 I C 0.075 176.156 176.117 -0.061 0.000 1.056 13 I CA -0.763 60.534 61.300 -0.006 0.000 1.057 13 I CB 1.847 39.833 38.000 -0.024 0.000 1.240 13 I HN 0.152 nan 8.210 nan 0.000 0.423 14 I N 4.932 125.446 120.570 -0.093 0.000 2.530 14 I HA 0.523 4.693 4.170 -0.000 0.000 0.297 14 I C -0.327 175.577 176.117 -0.355 0.000 1.011 14 I CA -0.474 60.670 61.300 -0.259 0.000 1.107 14 I CB 2.341 40.159 38.000 -0.303 0.000 1.285 14 I HN 0.531 nan 8.210 nan 0.000 0.436 15 T N 1.420 115.687 114.554 -0.479 0.000 2.912 15 T HA 0.680 5.030 4.350 -0.000 0.000 0.299 15 T C -1.147 173.277 174.700 -0.459 0.000 1.052 15 T CA -0.840 61.062 62.100 -0.330 0.000 0.996 15 T CB 1.392 70.185 68.868 -0.125 0.000 1.070 15 T HN 0.302 nan 8.240 nan 0.000 0.465 16 Y N 0.012 120.313 120.300 0.001 0.000 2.462 16 Y HA 0.808 5.358 4.550 0.000 0.000 0.346 16 Y C 0.242 176.143 175.900 0.002 0.000 0.976 16 Y CA -1.063 57.039 58.100 0.003 0.000 1.044 16 Y CB 2.474 40.937 38.460 0.005 0.000 1.230 16 Y HN 0.890 nan 8.280 nan 0.000 0.455 17 S N 2.073 117.863 115.700 0.151 0.000 2.596 17 S HA 0.788 5.258 4.470 -0.000 0.000 0.270 17 S C -1.453 173.189 174.600 0.070 0.000 1.155 17 S CA -1.018 57.235 58.200 0.088 0.000 0.827 17 S CB 1.672 64.902 63.200 0.050 0.000 1.130 17 S HN 0.527 nan 8.310 nan 0.000 0.467 18 L N 0.954 122.206 121.223 0.048 0.000 2.341 18 L HA 0.691 5.031 4.340 -0.000 0.000 0.267 18 L C 0.449 177.337 176.870 0.030 0.000 1.009 18 L CA -0.989 53.878 54.840 0.044 0.000 0.819 18 L CB 1.731 43.814 42.059 0.041 0.000 1.323 18 L HN 0.702 nan 8.230 nan 0.000 0.425 19 S N 1.026 116.754 115.700 0.047 0.000 2.558 19 S HA 0.101 4.571 4.470 -0.000 0.000 0.287 19 S C -1.630 172.961 174.600 -0.014 0.000 1.321 19 S CA -0.545 57.684 58.200 0.048 0.000 1.048 19 S CB 0.812 64.096 63.200 0.140 0.000 0.844 19 S HN 0.464 nan 8.310 nan 0.000 0.512 20 P HA -0.076 nan 4.420 nan 0.000 0.215 20 P C 0.987 178.148 177.300 -0.231 0.000 1.157 20 P CA 1.393 64.331 63.100 -0.270 0.000 0.868 20 P CB -0.091 31.302 31.700 -0.512 0.000 0.788 21 F N 0.149 120.107 119.950 0.014 0.000 2.192 21 F HA -0.171 4.356 4.527 -0.000 0.000 0.301 21 F C 2.181 177.989 175.800 0.013 0.000 1.079 21 F CA 1.218 59.226 58.000 0.012 0.000 1.303 21 F CB -1.108 37.899 39.000 0.011 0.000 1.024 21 F HN -0.002 nan 8.300 nan 0.000 0.494 22 E N 0.348 120.648 120.200 0.166 0.000 2.230 22 E HA -0.073 4.277 4.350 -0.000 0.000 0.192 22 E C 1.086 177.722 176.600 0.060 0.000 0.987 22 E CA 0.378 56.840 56.400 0.104 0.000 0.841 22 E CB -0.288 29.462 29.700 0.084 0.000 0.783 22 E HN 0.608 nan 8.360 nan 0.000 0.481 23 Q N 0.039 119.859 119.800 0.034 0.000 2.527 23 Q HA 0.408 4.748 4.340 -0.000 0.000 0.220 23 Q C -0.075 175.929 176.000 0.007 0.000 1.014 23 Q CA -0.831 54.982 55.803 0.016 0.000 0.978 23 Q CB 1.253 29.994 28.738 0.005 0.000 1.245 23 Q HN -0.233 nan 8.270 nan 0.000 0.513 24 R N -0.502 120.001 120.500 0.004 0.000 2.459 24 R HA 0.370 4.710 4.340 -0.000 0.000 0.281 24 R C 0.680 176.974 176.300 -0.010 0.000 1.050 24 R CA 0.420 56.523 56.100 0.004 0.000 1.055 24 R CB 1.337 31.645 30.300 0.013 0.000 1.045 24 R HN 0.871 nan 8.270 nan 0.000 0.495 25 A N 4.032 126.847 122.820 -0.008 0.000 1.834 25 A HA -0.097 4.223 4.320 -0.000 0.000 0.216 25 A C 1.006 178.582 177.584 -0.012 0.000 1.203 25 A CA 1.247 53.274 52.037 -0.016 0.000 0.621 25 A CB -0.215 18.782 19.000 -0.006 0.000 0.841 25 A HN 0.661 nan 8.150 nan 0.000 0.446 26 I N 0.933 121.502 120.570 -0.002 0.000 2.698 26 I HA 0.254 4.424 4.170 -0.000 0.000 0.276 26 I C -2.632 173.490 176.117 0.009 0.000 1.166 26 I CA -1.694 59.605 61.300 -0.002 0.000 1.101 26 I CB 1.560 39.557 38.000 -0.005 0.000 1.305 26 I HN 0.180 nan 8.210 nan 0.000 0.526 27 P HA 0.166 nan 4.420 nan 0.000 0.275 27 P C -0.430 176.885 177.300 0.026 0.000 1.227 27 P CA -0.066 63.046 63.100 0.021 0.000 0.781 27 P CB 0.622 32.331 31.700 0.015 0.000 0.906 28 N N 1.891 120.620 118.700 0.047 0.000 2.667 28 N HA -0.173 4.567 4.740 -0.000 0.000 0.263 28 N C 1.137 176.676 175.510 0.049 0.000 1.038 28 N CA 0.442 53.532 53.050 0.066 0.000 0.749 28 N CB -1.503 37.013 38.487 0.048 0.000 0.892 28 N HN 0.524 nan 8.380 nan 0.000 0.546 29 I N -1.227 119.375 120.570 0.053 0.000 2.361 29 I HA -0.252 3.918 4.170 -0.000 0.000 0.251 29 I C 1.675 177.630 176.117 -0.271 0.000 1.133 29 I CA 1.495 62.731 61.300 -0.106 0.000 1.413 29 I CB -0.199 37.710 38.000 -0.152 0.000 1.073 29 I HN 0.148 nan 8.210 nan 0.000 0.424 30 F N 0.608 120.559 119.950 0.002 0.000 2.222 30 F HA -0.080 4.447 4.527 0.000 0.000 0.285 30 F C 2.900 178.701 175.800 0.002 0.000 1.068 30 F CA 1.112 59.111 58.000 -0.002 0.000 1.265 30 F CB -0.879 38.116 39.000 -0.008 0.000 1.087 30 F HN -0.033 nan 8.300 nan 0.000 0.511 31 S N -1.119 114.693 115.700 0.187 0.000 2.469 31 S HA -0.173 4.297 4.470 -0.000 0.000 0.238 31 S C 1.263 175.901 174.600 0.062 0.000 0.998 31 S CA 1.862 60.125 58.200 0.104 0.000 0.957 31 S CB -0.256 62.993 63.200 0.083 0.000 0.764 31 S HN 0.466 nan 8.310 nan 0.000 0.514 32 D N 0.285 120.712 120.400 0.045 0.000 2.760 32 D HA 0.435 5.075 4.640 -0.000 0.000 0.285 32 D C 1.870 178.175 176.300 0.008 0.000 1.178 32 D CA 0.650 54.666 54.000 0.027 0.000 1.031 32 D CB -0.415 40.400 40.800 0.024 0.000 1.544 32 D HN 0.247 nan 8.370 nan 0.000 0.468 33 A N 1.555 124.362 122.820 -0.021 0.000 1.908 33 A HA -0.153 4.167 4.320 -0.000 0.000 0.211 33 A C 2.260 179.818 177.584 -0.044 0.000 1.225 33 A CA 1.923 53.930 52.037 -0.049 0.000 0.689 33 A CB -1.375 17.562 19.000 -0.104 0.000 0.843 33 A HN 0.318 nan 8.150 nan 0.000 0.472 34 L N -0.067 121.093 121.223 -0.105 0.000 2.010 34 L HA -0.228 4.112 4.340 -0.000 0.000 0.219 34 L C -0.319 176.575 176.870 0.039 0.000 1.077 34 L CA 2.337 57.136 54.840 -0.068 0.000 0.773 34 L CB -1.529 40.434 42.059 -0.161 0.000 0.892 34 L HN 0.302 nan 8.230 nan 0.000 0.436 35 P HA -0.164 nan 4.420 nan 0.000 0.217 35 P C 1.035 178.427 177.300 0.153 0.000 1.148 35 P CA 1.431 64.592 63.100 0.101 0.000 0.834 35 P CB -0.060 31.681 31.700 0.068 0.000 0.783 36 N N -1.222 117.536 118.700 0.097 0.000 2.333 36 N HA -0.039 4.701 4.740 -0.000 0.000 0.178 36 N C 1.610 177.175 175.510 0.092 0.000 1.018 36 N CA 0.827 53.928 53.050 0.084 0.000 0.882 36 N CB -0.427 38.087 38.487 0.045 0.000 0.984 36 N HN 0.009 nan 8.380 nan 0.000 0.434 37 V N 0.804 120.772 119.914 0.089 0.000 2.490 37 V HA -0.190 3.930 4.120 -0.000 0.000 0.250 37 V C 2.075 178.265 176.094 0.161 0.000 1.061 37 V CA 1.266 63.618 62.300 0.087 0.000 1.064 37 V CB -0.499 31.354 31.823 0.051 0.000 0.670 37 V HN 0.495 nan 8.190 nan 0.000 0.461 38 W N 1.441 122.756 121.300 0.025 0.000 2.452 38 W HA -0.121 4.539 4.660 0.000 0.000 0.313 38 W C 2.695 179.285 176.519 0.119 0.000 1.176 38 W CA 1.641 59.028 57.345 0.071 0.000 1.350 38 W CB -0.358 29.121 29.460 0.031 0.000 1.148 38 W HN 0.128 nan 8.180 nan 0.000 0.498 39 R N 0.711 121.310 120.500 0.165 0.000 2.162 39 R HA -0.281 4.059 4.340 -0.000 0.000 0.245 39 R C 2.433 178.680 176.300 -0.088 0.000 1.129 39 R CA 2.805 58.927 56.100 0.036 0.000 0.940 39 R CB -0.639 29.713 30.300 0.086 0.000 0.875 39 R HN 0.204 nan 8.270 nan 0.000 0.437 40 R N -0.618 119.859 120.500 -0.038 0.000 2.082 40 R HA -0.199 4.141 4.340 -0.000 0.000 0.234 40 R C 2.348 178.559 176.300 -0.147 0.000 1.136 40 R CA 1.882 57.941 56.100 -0.068 0.000 0.935 40 R CB -0.865 29.424 30.300 -0.019 0.000 0.842 40 R HN 0.293 nan 8.270 nan 0.000 0.430 41 F N 2.179 121.961 119.950 -0.279 0.000 2.043 41 F HA -0.316 4.211 4.527 -0.000 0.000 0.297 41 F C 2.329 177.818 175.800 -0.518 0.000 1.118 41 F CA 1.996 59.768 58.000 -0.380 0.000 1.202 41 F CB -0.538 38.198 39.000 -0.440 0.000 0.965 41 F HN -0.081 nan 8.300 nan 0.000 0.482 42 S N 0.529 115.818 115.700 -0.685 0.000 2.427 42 S HA -0.350 4.120 4.470 -0.000 0.000 0.231 42 S C 2.225 176.502 174.600 -0.539 0.000 1.045 42 S CA 2.548 60.318 58.200 -0.716 0.000 1.154 42 S CB -1.276 61.597 63.200 -0.546 0.000 1.093 42 S HN 0.688 nan 8.310 nan 0.000 0.422 43 S N 1.559 117.068 115.700 -0.319 0.000 2.409 43 S HA -0.273 4.197 4.470 -0.000 0.000 0.237 43 S C 1.718 176.177 174.600 -0.235 0.000 1.060 43 S CA 1.462 59.544 58.200 -0.198 0.000 1.052 43 S CB -0.581 62.540 63.200 -0.131 0.000 0.871 43 S HN 0.473 nan 8.310 nan 0.000 0.465 44 Q N 0.485 120.070 119.800 -0.358 0.000 2.259 44 Q HA 0.210 4.550 4.340 -0.000 0.000 0.201 44 Q C 2.612 178.338 176.000 -0.456 0.000 0.938 44 Q CA 0.877 56.474 55.803 -0.343 0.000 0.872 44 Q CB -0.849 27.703 28.738 -0.311 0.000 0.971 44 Q HN 0.523 nan 8.270 nan 0.000 0.494 45 V N 1.391 120.851 119.914 -0.757 0.000 2.257 45 V HA -0.289 3.831 4.120 -0.000 0.000 0.257 45 V C 1.843 177.575 176.094 -0.603 0.000 1.077 45 V CA 2.065 63.851 62.300 -0.857 0.000 1.063 45 V CB -0.843 30.211 31.823 -1.282 0.000 0.664 45 V HN 0.207 nan 8.190 nan 0.000 0.450 46 F N 0.140 119.944 119.950 -0.242 0.000 2.805 46 F HA 0.054 4.581 4.527 -0.000 0.000 0.301 46 F C 1.836 177.549 175.800 -0.146 0.000 1.196 46 F CA 0.666 58.570 58.000 -0.160 0.000 1.439 46 F CB -0.763 38.163 39.000 -0.123 0.000 1.117 46 F HN 0.212 nan 8.300 nan 0.000 0.581 47 K N -0.986 119.368 120.400 -0.077 0.000 2.309 47 K HA 0.113 4.433 4.320 -0.000 0.000 0.210 47 K C 1.927 178.423 176.600 -0.173 0.000 1.114 47 K CA 0.480 56.709 56.287 -0.097 0.000 0.912 47 K CB -0.183 32.246 32.500 -0.118 0.000 1.198 47 K HN -0.056 nan 8.250 nan 0.000 0.471 48 V N 2.097 121.853 119.914 -0.262 0.000 2.221 48 V HA -0.247 3.873 4.120 -0.000 0.000 0.240 48 V C 2.308 178.149 176.094 -0.422 0.000 1.041 48 V CA 2.244 64.303 62.300 -0.402 0.000 0.991 48 V CB -0.867 30.712 31.823 -0.406 0.000 0.634 48 V HN 0.413 nan 8.190 nan 0.000 0.450 49 A N 0.806 123.452 122.820 -0.290 0.000 1.893 49 A HA -0.282 4.038 4.320 -0.000 0.000 0.222 49 A C 0.535 178.110 177.584 -0.016 0.000 1.309 49 A CA 2.983 54.949 52.037 -0.118 0.000 0.681 49 A CB -2.375 16.564 19.000 -0.101 0.000 0.842 49 A HN 0.547 nan 8.150 nan 0.000 0.468 50 P HA -0.238 nan 4.420 nan 0.000 0.212 50 P C -1.255 176.087 177.300 0.070 0.000 1.128 50 P CA 3.081 66.209 63.100 0.047 0.000 0.961 50 P CB -1.011 30.709 31.700 0.033 0.000 0.782 51 P HA -0.202 nan 4.420 nan 0.000 0.216 51 P C 1.663 179.115 177.300 0.254 0.000 1.150 51 P CA 1.769 64.930 63.100 0.101 0.000 0.843 51 P CB -0.617 31.111 31.700 0.047 0.000 0.787 52 F N -0.501 119.472 119.950 0.037 0.000 2.095 52 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 52 F C 2.522 178.376 175.800 0.090 0.000 1.104 52 F CA 0.296 58.324 58.000 0.047 0.000 1.232 52 F CB -0.650 38.362 39.000 0.021 0.000 0.987 52 F HN -0.111 nan 8.300 nan 0.000 0.475 53 L N 0.956 122.361 121.223 0.304 0.000 2.017 53 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 53 L C 2.370 179.387 176.870 0.245 0.000 1.073 53 L CA 2.205 57.193 54.840 0.247 0.000 0.745 53 L CB -1.590 40.578 42.059 0.182 0.000 0.894 53 L HN 0.038 nan 8.230 nan 0.000 0.432 54 G N -1.392 107.521 108.800 0.188 0.000 2.537 54 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.220 54 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.220 54 G C 1.375 176.367 174.900 0.154 0.000 1.111 54 G CA 0.883 46.070 45.100 0.146 0.000 0.748 54 G HN 0.706 nan 8.290 nan 0.000 0.564 55 A N -0.335 122.604 122.820 0.198 0.000 1.942 55 A HA 0.239 4.559 4.320 -0.000 0.000 0.209 55 A C 2.008 179.731 177.584 0.231 0.000 1.214 55 A CA 0.980 53.127 52.037 0.184 0.000 0.686 55 A CB -0.520 18.576 19.000 0.160 0.000 0.871 55 A HN 0.304 nan 8.150 nan 0.000 0.460 56 Y N 1.594 121.982 120.300 0.146 0.000 2.181 56 Y HA -0.274 4.276 4.550 -0.000 0.000 0.284 56 Y C 1.811 177.832 175.900 0.201 0.000 1.179 56 Y CA 1.788 60.001 58.100 0.188 0.000 1.179 56 Y CB -0.377 38.171 38.460 0.146 0.000 0.973 56 Y HN 0.253 nan 8.280 nan 0.000 0.519 57 L N -1.136 120.125 121.223 0.064 0.000 1.961 57 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 57 L C 2.428 179.315 176.870 0.028 0.000 1.072 57 L CA 1.365 56.192 54.840 -0.022 0.000 0.749 57 L CB -1.267 40.829 42.059 0.062 0.000 0.889 57 L HN 0.283 nan 8.230 nan 0.000 0.432 58 L N -0.451 120.839 121.223 0.113 0.000 2.089 58 L HA -0.294 4.046 4.340 -0.000 0.000 0.213 58 L C 2.543 179.543 176.870 0.217 0.000 1.079 58 L CA 1.866 56.824 54.840 0.196 0.000 0.758 58 L CB -0.922 41.233 42.059 0.159 0.000 0.891 58 L HN 0.274 nan 8.230 nan 0.000 0.433 59 Y N -0.671 119.643 120.300 0.024 0.000 2.163 59 Y HA -0.176 4.374 4.550 0.000 0.000 0.288 59 Y C 2.667 178.518 175.900 -0.081 0.000 1.136 59 Y CA 1.725 59.813 58.100 -0.020 0.000 1.147 59 Y CB -0.819 37.629 38.460 -0.019 0.000 0.987 59 Y HN 0.223 nan 8.280 nan 0.000 0.509 60 S N -0.099 115.317 115.700 -0.474 0.000 2.343 60 S HA -0.237 4.233 4.470 -0.000 0.000 0.219 60 S C 1.680 176.098 174.600 -0.304 0.000 1.033 60 S CA 1.497 59.359 58.200 -0.565 0.000 1.014 60 S CB -1.000 61.874 63.200 -0.543 0.000 0.915 60 S HN 0.762 nan 8.310 nan 0.000 0.435 61 W N 2.264 123.422 121.300 -0.235 0.000 2.317 61 W HA -0.138 4.522 4.660 -0.000 0.000 0.318 61 W C 2.211 178.662 176.519 -0.112 0.000 1.227 61 W CA 1.751 59.014 57.345 -0.137 0.000 1.269 61 W CB -1.210 28.199 29.460 -0.085 0.000 1.155 61 W HN 0.297 nan 8.180 nan 0.000 0.484 62 G N -0.180 108.504 108.800 -0.192 0.000 2.553 62 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.218 62 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.218 62 G C 1.439 176.050 174.900 -0.482 0.000 1.195 62 G CA 2.092 46.919 45.100 -0.455 0.000 0.779 62 G HN 0.345 nan 8.290 nan 0.000 0.577 63 T N 0.084 114.409 114.554 -0.382 0.000 2.588 63 T HA -0.148 4.202 4.350 -0.000 0.000 0.261 63 T C 2.304 176.848 174.700 -0.259 0.000 1.069 63 T CA 1.703 63.620 62.100 -0.306 0.000 1.172 63 T CB -0.400 68.172 68.868 -0.493 0.000 0.863 63 T HN 0.385 nan 8.240 nan 0.000 0.408 64 Q N 0.250 119.854 119.800 -0.326 0.000 2.065 64 Q HA -0.297 4.043 4.340 -0.000 0.000 0.213 64 Q C 2.278 178.114 176.000 -0.273 0.000 1.012 64 Q CA 2.473 58.123 55.803 -0.255 0.000 0.876 64 Q CB -0.209 28.391 28.738 -0.230 0.000 0.954 64 Q HN 0.540 nan 8.270 nan 0.000 0.413 65 E N -0.332 119.583 120.200 -0.474 0.000 2.160 65 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 65 E C 1.539 177.984 176.600 -0.258 0.000 0.991 65 E CA 1.373 57.490 56.400 -0.471 0.000 0.810 65 E CB -0.509 28.593 29.700 -0.997 0.000 0.742 65 E HN 0.449 nan 8.360 nan 0.000 0.466 66 F N 1.603 121.329 119.950 -0.374 0.000 2.075 66 F HA -0.126 4.401 4.527 0.000 0.000 0.297 66 F C 1.989 177.691 175.800 -0.164 0.000 1.113 66 F CA 1.824 59.681 58.000 -0.238 0.000 1.218 66 F CB -0.373 38.504 39.000 -0.204 0.000 0.984 66 F HN 0.012 nan 8.300 nan 0.000 0.472 67 E N 0.405 120.470 120.200 -0.224 0.000 2.049 67 E HA -0.291 4.059 4.350 -0.000 0.000 0.198 67 E C 2.408 178.854 176.600 -0.257 0.000 1.007 67 E CA 1.412 57.647 56.400 -0.275 0.000 0.809 67 E CB -0.760 28.854 29.700 -0.143 0.000 0.749 67 E HN 0.428 nan 8.360 nan 0.000 0.450 68 R N 0.722 121.106 120.500 -0.192 0.000 2.139 68 R HA -0.132 4.208 4.340 -0.000 0.000 0.243 68 R C 2.291 178.496 176.300 -0.159 0.000 1.145 68 R CA 1.021 57.032 56.100 -0.148 0.000 0.976 68 R CB -0.256 29.974 30.300 -0.117 0.000 0.866 68 R HN 0.163 nan 8.270 nan 0.000 0.449 69 L N 0.105 121.205 121.223 -0.205 0.000 2.610 69 L HA -0.030 4.310 4.340 -0.000 0.000 0.232 69 L C 1.997 178.734 176.870 -0.222 0.000 1.149 69 L CA 0.717 55.447 54.840 -0.183 0.000 0.872 69 L CB -0.010 41.959 42.059 -0.150 0.000 0.992 69 L HN 0.125 nan 8.230 nan 0.000 0.447 70 K N -0.414 119.819 120.400 -0.279 0.000 2.168 70 K HA 0.102 4.422 4.320 -0.000 0.000 0.201 70 K C 0.549 177.061 176.600 -0.145 0.000 1.049 70 K CA -0.116 56.024 56.287 -0.245 0.000 0.974 70 K CB 0.309 32.622 32.500 -0.312 0.000 0.792 70 K HN 0.114 nan 8.250 nan 0.000 0.463 71 R N 3.120 123.542 120.500 -0.130 0.000 2.698 71 R HA -0.024 4.316 4.340 -0.000 0.000 0.266 71 R C 0.200 176.455 176.300 -0.074 0.000 1.026 71 R CA 0.365 56.415 56.100 -0.084 0.000 1.102 71 R CB -0.043 30.211 30.300 -0.077 0.000 0.978 71 R HN 0.286 nan 8.270 nan 0.000 0.436 72 K N 0.777 121.149 120.400 -0.047 0.000 2.154 72 K HA 0.150 4.470 4.320 -0.000 0.000 0.264 72 K C -0.148 176.395 176.600 -0.095 0.000 1.008 72 K CA -0.602 55.650 56.287 -0.059 0.000 0.937 72 K CB 0.645 33.156 32.500 0.017 0.000 1.002 72 K HN 0.283 nan 8.250 nan 0.000 0.469 73 N N 2.704 121.305 118.700 -0.165 0.000 2.462 73 N HA 0.143 4.883 4.740 -0.000 0.000 0.242 73 N C -1.796 173.577 175.510 -0.227 0.000 1.010 73 N CA -2.407 50.545 53.050 -0.163 0.000 0.939 73 N CB 1.028 39.424 38.487 -0.152 0.000 1.127 73 N HN 0.424 nan 8.380 nan 0.000 0.509 74 P HA -0.207 nan 4.420 nan 0.000 0.223 74 P C 0.532 177.768 177.300 -0.106 0.000 1.140 74 P CA 0.848 63.898 63.100 -0.083 0.000 0.783 74 P CB 0.198 31.888 31.700 -0.017 0.000 0.759 75 A N -0.059 122.681 122.820 -0.133 0.000 2.119 75 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 75 A C 1.970 179.468 177.584 -0.143 0.000 1.152 75 A CA 1.070 53.045 52.037 -0.103 0.000 0.708 75 A CB -0.710 18.243 19.000 -0.080 0.000 0.805 75 A HN 0.095 nan 8.150 nan 0.000 0.460 76 D N -1.219 118.995 120.400 -0.309 0.000 2.234 76 D HA -0.049 4.591 4.640 -0.000 0.000 0.205 76 D C -0.230 175.952 176.300 -0.196 0.000 0.962 76 D CA 0.974 54.758 54.000 -0.360 0.000 0.855 76 D CB -0.032 40.367 40.800 -0.669 0.000 0.951 76 D HN 0.715 nan 8.370 nan 0.000 0.500 77 Y N 0.461 120.756 120.300 -0.008 0.000 2.635 77 Y HA 0.321 4.871 4.550 -0.000 0.000 0.373 77 Y C 1.104 177.000 175.900 -0.007 0.000 1.000 77 Y CA -0.490 57.605 58.100 -0.008 0.000 1.219 77 Y CB 0.633 39.088 38.460 -0.009 0.000 1.294 77 Y HN -0.210 nan 8.280 nan 0.000 0.612 78 E N 0.460 120.724 120.200 0.107 0.000 2.508 78 E HA 0.120 4.470 4.350 -0.000 0.000 0.217 78 E C -0.355 176.277 176.600 0.053 0.000 0.896 78 E CA -0.015 56.422 56.400 0.062 0.000 1.118 78 E CB 0.638 30.354 29.700 0.028 0.000 1.133 78 E HN 0.602 nan 8.360 nan 0.000 0.526 79 N N 1.482 120.220 118.700 0.064 0.000 2.372 79 N HA 0.179 4.919 4.740 -0.000 0.000 0.291 79 N C -1.136 174.407 175.510 0.056 0.000 1.024 79 N CA -0.361 52.718 53.050 0.048 0.000 0.873 79 N CB 1.744 40.254 38.487 0.039 0.000 1.206 79 N HN -0.028 nan 8.380 nan 0.000 0.486 80 D N 0.000 120.421 120.400 0.034 0.000 6.856 80 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 80 D CA 0.000 54.014 54.000 0.023 0.000 0.868 80 D CB 0.000 40.807 40.800 0.012 0.000 0.688 80 D HN 0.000 nan 8.370 nan 0.000 0.683