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 1kx9_1_B DATA FIRST_RESID 11 DATA SEQUENCE INLDEILANK RLLVAYVNcV MERGKcSPEG KELKEHLQDA IENGCKKCTE DATA SEQUENCE NQEKGAYRVI EHLIKNEIEI WRELTAKYDP TGNWRKKYED RAKAAGIVIP DATA SEQUENCE EE 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 11 I HA 0.000 nan 4.170 nan 0.000 0.288 11 I C 0.000 176.088 176.117 -0.049 0.000 1.063 11 I CA 0.000 61.290 61.300 -0.017 0.000 1.566 11 I CB 0.000 38.000 38.000 -0.001 0.000 1.214 12 N N 3.182 121.841 118.700 -0.069 0.000 3.188 12 N HA 0.411 5.151 4.740 -0.001 0.000 0.279 12 N C 0.581 176.007 175.510 -0.140 0.000 1.213 12 N CA -0.461 52.538 53.050 -0.085 0.000 1.138 12 N CB 0.170 38.618 38.487 -0.065 0.000 1.417 12 N HN 0.521 nan 8.380 nan 0.000 0.526 13 L N -0.648 120.495 121.223 -0.133 0.000 2.131 13 L HA -0.137 4.203 4.340 -0.001 0.000 0.210 13 L C 1.288 178.062 176.870 -0.159 0.000 1.092 13 L CA 1.018 55.757 54.840 -0.168 0.000 0.759 13 L CB -0.259 41.718 42.059 -0.137 0.000 0.903 13 L HN 0.388 nan 8.230 nan 0.000 0.435 14 D N 0.170 120.503 120.400 -0.111 0.000 2.104 14 D HA -0.249 4.391 4.640 -0.001 0.000 0.194 14 D C 2.033 178.271 176.300 -0.104 0.000 0.994 14 D CA 1.473 55.417 54.000 -0.093 0.000 0.830 14 D CB 0.036 40.800 40.800 -0.061 0.000 0.959 14 D HN 0.419 nan 8.370 nan 0.000 0.452 15 E N -0.113 120.025 120.200 -0.104 0.000 2.107 15 E HA -0.123 4.227 4.350 -0.001 0.000 0.191 15 E C 2.098 178.618 176.600 -0.133 0.000 0.982 15 E CA 0.357 56.700 56.400 -0.094 0.000 0.809 15 E CB 0.166 29.825 29.700 -0.070 0.000 0.756 15 E HN 0.045 nan 8.360 nan 0.000 0.459 16 I N 1.153 121.591 120.570 -0.219 0.000 2.226 16 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 16 I C 2.295 178.255 176.117 -0.261 0.000 1.100 16 I CA 1.234 62.346 61.300 -0.312 0.000 1.374 16 I CB -1.013 36.663 38.000 -0.540 0.000 1.057 16 I HN 0.277 nan 8.210 nan 0.000 0.413 17 L N 0.143 121.192 121.223 -0.290 0.000 2.240 17 L HA -0.041 4.298 4.340 -0.001 0.000 0.211 17 L C 2.553 179.286 176.870 -0.228 0.000 1.106 17 L CA 0.936 55.530 54.840 -0.410 0.000 0.793 17 L CB -0.606 41.155 42.059 -0.495 0.000 0.927 17 L HN 0.142 nan 8.230 nan 0.000 0.446 18 A N -0.154 122.592 122.820 -0.123 0.000 2.021 18 A HA -0.015 4.305 4.320 -0.001 0.000 0.216 18 A C 0.585 178.155 177.584 -0.023 0.000 1.163 18 A CA 0.459 52.469 52.037 -0.045 0.000 0.676 18 A CB -0.386 18.592 19.000 -0.037 0.000 0.818 18 A HN 0.407 nan 8.150 nan 0.000 0.453 19 N N -0.201 118.477 118.700 -0.036 0.000 2.501 19 N HA 0.334 5.074 4.740 -0.001 0.000 0.245 19 N C 0.420 175.933 175.510 0.005 0.000 0.974 19 N CA -0.385 52.660 53.050 -0.008 0.000 0.941 19 N CB 1.597 40.081 38.487 -0.004 0.000 1.122 19 N HN 0.100 nan 8.380 nan 0.000 0.507 20 K N 2.265 122.678 120.400 0.021 0.000 2.113 20 K HA -0.108 4.211 4.320 -0.001 0.000 0.208 20 K C 1.351 177.977 176.600 0.044 0.000 1.047 20 K CA 1.614 57.923 56.287 0.036 0.000 0.928 20 K CB 0.122 32.646 32.500 0.040 0.000 0.716 20 K HN 0.428 nan 8.250 nan 0.000 0.446 21 R N -0.151 120.373 120.500 0.039 0.000 2.096 21 R HA -0.127 4.212 4.340 -0.001 0.000 0.240 21 R C 2.364 178.708 176.300 0.073 0.000 1.139 21 R CA 1.933 58.061 56.100 0.045 0.000 0.952 21 R CB -0.561 29.761 30.300 0.036 0.000 0.854 21 R HN 0.205 nan 8.270 nan 0.000 0.436 22 L N 0.164 121.440 121.223 0.089 0.000 2.072 22 L HA -0.141 4.198 4.340 -0.001 0.000 0.205 22 L C 2.446 179.467 176.870 0.253 0.000 1.079 22 L CA 0.543 55.493 54.840 0.184 0.000 0.752 22 L CB -0.493 41.648 42.059 0.137 0.000 0.906 22 L HN 0.181 nan 8.230 nan 0.000 0.436 23 L N -0.134 121.149 121.223 0.099 0.000 2.042 23 L HA -0.176 4.164 4.340 -0.001 0.000 0.210 23 L C 2.378 179.329 176.870 0.135 0.000 1.076 23 L CA 1.690 56.576 54.840 0.077 0.000 0.749 23 L CB -0.420 41.641 42.059 0.002 0.000 0.893 23 L HN -0.077 nan 8.230 nan 0.000 0.432 24 V N 0.024 120.000 119.914 0.104 0.000 2.407 24 V HA -0.282 3.837 4.120 -0.001 0.000 0.248 24 V C 2.798 178.939 176.094 0.079 0.000 1.055 24 V CA 1.580 63.931 62.300 0.084 0.000 1.049 24 V CB -1.366 30.492 31.823 0.058 0.000 0.662 24 V HN 0.628 nan 8.190 nan 0.000 0.455 25 A N -1.084 121.784 122.820 0.080 0.000 1.902 25 A HA -0.217 4.103 4.320 -0.001 0.000 0.217 25 A C 2.063 179.609 177.584 -0.063 0.000 1.181 25 A CA 1.822 53.854 52.037 -0.008 0.000 0.623 25 A CB -0.711 18.258 19.000 -0.052 0.000 0.818 25 A HN 0.561 nan 8.150 nan 0.000 0.443 26 Y N -0.481 119.817 120.300 -0.003 0.000 2.200 26 Y HA -0.129 4.420 4.550 -0.001 0.000 0.290 26 Y C 2.622 178.527 175.900 0.008 0.000 1.137 26 Y CA 1.402 59.499 58.100 -0.005 0.000 1.163 26 Y CB -0.514 37.935 38.460 -0.018 0.000 0.988 26 Y HN 0.091 nan 8.280 nan 0.000 0.518 27 V N 0.483 120.494 119.914 0.163 0.000 2.343 27 V HA -0.302 3.818 4.120 -0.001 0.000 0.247 27 V C 1.906 178.048 176.094 0.080 0.000 1.051 27 V CA 1.960 64.330 62.300 0.116 0.000 1.036 27 V CB -0.564 31.324 31.823 0.108 0.000 0.654 27 V HN 0.462 nan 8.190 nan 0.000 0.451 28 N N -0.386 118.344 118.700 0.050 0.000 2.120 28 N HA -0.182 4.557 4.740 -0.001 0.000 0.188 28 N C 1.939 177.457 175.510 0.014 0.000 1.024 28 N CA 1.744 54.809 53.050 0.026 0.000 0.852 28 N CB -0.896 37.594 38.487 0.005 0.000 1.003 28 N HN 0.641 nan 8.380 nan 0.000 0.424 29 c N 0.536 119.127 118.600 -0.015 0.000 2.436 29 c HA -0.026 4.544 4.570 -0.001 0.000 0.277 29 c C 2.664 176.766 174.090 0.021 0.000 1.241 29 c CA 0.618 56.928 56.329 -0.032 0.000 1.721 29 c CB -0.996 41.448 42.510 -0.110 0.000 2.043 29 c HN 0.220 nan 8.230 nan 0.000 0.472 30 V N 1.514 121.459 119.914 0.051 0.000 2.407 30 V HA -0.191 3.928 4.120 -0.001 0.000 0.248 30 V C 2.510 178.719 176.094 0.191 0.000 1.055 30 V CA 1.996 64.347 62.300 0.084 0.000 1.049 30 V CB -0.658 31.213 31.823 0.080 0.000 0.662 30 V HN 0.553 nan 8.190 nan 0.000 0.455 31 M N -0.889 118.802 119.600 0.151 0.000 2.659 31 M HA 0.093 4.573 4.480 -0.001 0.000 0.243 31 M C 0.740 177.087 176.300 0.078 0.000 1.111 31 M CA 0.436 55.816 55.300 0.134 0.000 1.070 31 M CB -1.257 31.389 32.600 0.076 0.000 1.525 31 M HN 0.482 nan 8.290 nan 0.000 0.517 32 E N 1.025 121.271 120.200 0.077 0.000 2.389 32 E HA -0.235 4.115 4.350 -0.001 0.000 0.243 32 E C 0.465 177.074 176.600 0.016 0.000 1.154 32 E CA 0.535 56.961 56.400 0.043 0.000 0.723 32 E CB -1.328 28.403 29.700 0.052 0.000 1.261 32 E HN 0.696 nan 8.360 nan 0.000 0.390 33 R N -0.809 119.698 120.500 0.012 0.000 2.592 33 R HA 0.445 4.785 4.340 -0.001 0.000 0.439 33 R C 0.359 176.657 176.300 -0.004 0.000 0.995 33 R CA 0.038 56.139 56.100 0.002 0.000 1.141 33 R CB 1.138 31.441 30.300 0.004 0.000 1.495 33 R HN 0.108 nan 8.270 nan 0.000 0.579 34 G N -0.088 108.706 108.800 -0.010 0.000 2.632 34 G HA2 0.424 4.383 3.960 -0.001 0.000 0.292 34 G HA3 0.424 4.383 3.960 -0.001 0.000 0.292 34 G C -1.488 173.389 174.900 -0.038 0.000 1.465 34 G CA -0.532 44.554 45.100 -0.024 0.000 0.824 34 G HN 0.271 nan 8.290 nan 0.000 0.509 35 K N -0.802 119.569 120.400 -0.048 0.000 2.448 35 K HA 0.505 4.824 4.320 -0.001 0.000 0.278 35 K C 0.137 176.683 176.600 -0.091 0.000 1.009 35 K CA 0.010 56.263 56.287 -0.058 0.000 0.995 35 K CB 0.222 32.690 32.500 -0.053 0.000 0.917 35 K HN 0.948 nan 8.250 nan 0.000 0.481 36 c N 2.761 121.310 118.600 -0.085 0.000 2.295 36 c HA 0.608 5.178 4.570 -0.001 0.000 0.331 36 c C 1.149 175.174 174.090 -0.108 0.000 1.280 36 c CA -0.554 55.707 56.329 -0.115 0.000 1.746 36 c CB 0.199 42.661 42.510 -0.080 0.000 2.328 36 c HN 1.001 nan 8.230 nan 0.000 0.521 37 S N 3.702 119.313 115.700 -0.149 0.000 2.669 37 S HA 0.372 4.842 4.470 -0.001 0.000 0.270 37 S C -2.038 172.523 174.600 -0.065 0.000 1.225 37 S CA -0.836 57.303 58.200 -0.102 0.000 0.991 37 S CB 0.496 63.623 63.200 -0.123 0.000 0.987 37 S HN 0.509 nan 8.310 nan 0.000 0.552 38 P HA -0.099 nan 4.420 nan 0.000 0.215 38 P C 1.439 178.744 177.300 0.008 0.000 1.153 38 P CA 1.238 64.330 63.100 -0.013 0.000 0.853 38 P CB 0.039 31.737 31.700 -0.004 0.000 0.788 39 E N -0.480 119.742 120.200 0.037 0.000 2.077 39 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 39 E C 2.183 178.877 176.600 0.158 0.000 0.989 39 E CA 1.419 57.885 56.400 0.109 0.000 0.800 39 E CB -0.924 28.884 29.700 0.181 0.000 0.746 39 E HN 0.132 nan 8.360 nan 0.000 0.452 40 G N 0.990 109.824 108.800 0.058 0.000 2.418 40 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.217 40 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.217 40 G C 1.491 176.396 174.900 0.008 0.000 1.158 40 G CA 0.884 45.977 45.100 -0.012 0.000 0.771 40 G HN 0.193 nan 8.290 nan 0.000 0.545 41 K N 0.424 120.808 120.400 -0.027 0.000 2.147 41 K HA 0.023 4.343 4.320 -0.001 0.000 0.205 41 K C 2.880 179.442 176.600 -0.063 0.000 1.049 41 K CA 1.392 57.652 56.287 -0.045 0.000 0.936 41 K CB -0.123 32.350 32.500 -0.045 0.000 0.722 41 K HN 0.458 nan 8.250 nan 0.000 0.446 42 E N 1.834 122.017 120.200 -0.029 0.000 2.046 42 E HA -0.112 4.238 4.350 -0.001 0.000 0.190 42 E C 1.778 178.347 176.600 -0.053 0.000 0.982 42 E CA 1.048 57.418 56.400 -0.050 0.000 0.800 42 E CB -0.737 28.982 29.700 0.032 0.000 0.756 42 E HN 0.153 nan 8.360 nan 0.000 0.449 43 L N 0.650 121.899 121.223 0.044 0.000 2.046 43 L HA -0.152 4.188 4.340 -0.001 0.000 0.208 43 L C 2.455 179.321 176.870 -0.008 0.000 1.077 43 L CA 2.962 57.839 54.840 0.062 0.000 0.747 43 L CB -0.733 41.402 42.059 0.127 0.000 0.896 43 L HN 0.465 nan 8.230 nan 0.000 0.432 44 K N 0.101 120.483 120.400 -0.029 0.000 2.032 44 K HA -0.279 4.041 4.320 -0.001 0.000 0.209 44 K C 2.031 178.527 176.600 -0.174 0.000 1.048 44 K CA 1.955 58.190 56.287 -0.087 0.000 0.927 44 K CB -0.212 32.245 32.500 -0.073 0.000 0.712 44 K HN 0.453 nan 8.250 nan 0.000 0.441 45 E N -0.379 119.676 120.200 -0.241 0.000 2.070 45 E HA -0.253 4.097 4.350 -0.001 0.000 0.197 45 E C 1.851 178.248 176.600 -0.338 0.000 1.004 45 E CA 1.522 57.718 56.400 -0.341 0.000 0.805 45 E CB 0.010 29.413 29.700 -0.494 0.000 0.744 45 E HN 0.506 nan 8.360 nan 0.000 0.451 46 H N -0.491 118.537 119.070 -0.069 0.000 2.448 46 H HA -0.050 4.506 4.556 -0.001 0.000 0.292 46 H C 2.106 177.377 175.328 -0.095 0.000 1.035 46 H CA 0.845 56.849 56.048 -0.074 0.000 1.349 46 H CB -0.152 29.578 29.762 -0.053 0.000 1.425 46 H HN 0.214 nan 8.280 nan 0.000 0.539 47 L N 1.222 122.437 121.223 -0.014 0.000 2.056 47 L HA -0.102 4.238 4.340 -0.001 0.000 0.207 47 L C 2.498 179.288 176.870 -0.133 0.000 1.078 47 L CA 1.565 56.370 54.840 -0.058 0.000 0.749 47 L CB -0.575 41.455 42.059 -0.049 0.000 0.901 47 L HN 0.125 nan 8.230 nan 0.000 0.433 48 Q N -1.011 118.650 119.800 -0.233 0.000 2.079 48 Q HA -0.251 4.088 4.340 -0.001 0.000 0.200 48 Q C 1.856 177.726 176.000 -0.216 0.000 0.974 48 Q CA 1.846 57.417 55.803 -0.386 0.000 0.840 48 Q CB -0.088 28.353 28.738 -0.496 0.000 0.898 48 Q HN 0.572 nan 8.270 nan 0.000 0.430 49 D N -0.274 120.041 120.400 -0.142 0.000 2.117 49 D HA -0.133 4.507 4.640 -0.001 0.000 0.197 49 D C 1.656 177.869 176.300 -0.144 0.000 0.987 49 D CA 1.413 55.348 54.000 -0.108 0.000 0.829 49 D CB -0.120 40.658 40.800 -0.036 0.000 0.961 49 D HN 0.357 nan 8.370 nan 0.000 0.460 50 A N 0.454 123.217 122.820 -0.094 0.000 1.877 50 A HA -0.133 4.187 4.320 -0.001 0.000 0.216 50 A C 2.213 179.801 177.584 0.008 0.000 1.186 50 A CA 1.263 53.263 52.037 -0.062 0.000 0.620 50 A CB -0.528 18.431 19.000 -0.067 0.000 0.822 50 A HN 0.301 nan 8.150 nan 0.000 0.443 51 I N -0.607 119.981 120.570 0.031 0.000 2.406 51 I HA -0.081 4.089 4.170 -0.001 0.000 0.249 51 I C 2.302 178.510 176.117 0.152 0.000 1.122 51 I CA 1.550 62.965 61.300 0.192 0.000 1.431 51 I CB -1.260 36.823 38.000 0.140 0.000 1.087 51 I HN 0.550 nan 8.210 nan 0.000 0.424 52 E N 1.121 121.331 120.200 0.017 0.000 2.140 52 E HA -0.070 4.279 4.350 -0.001 0.000 0.191 52 E C 0.641 177.233 176.600 -0.013 0.000 0.973 52 E CA 0.696 57.152 56.400 0.093 0.000 0.829 52 E CB 0.243 29.990 29.700 0.078 0.000 0.781 52 E HN 0.528 nan 8.360 nan 0.000 0.466 53 N N -1.204 117.281 118.700 -0.358 0.000 2.305 53 N HA 0.215 4.955 4.740 -0.001 0.000 0.248 53 N C -0.165 174.682 175.510 -1.105 0.000 1.290 53 N CA 0.234 53.022 53.050 -0.436 0.000 0.873 53 N CB 1.877 40.287 38.487 -0.129 0.000 1.261 53 N HN 0.148 nan 8.380 nan 0.000 0.504 54 G N 0.633 108.262 108.800 -1.952 0.000 2.249 54 G HA2 -0.377 3.583 3.960 -0.001 0.000 0.273 54 G HA3 -0.377 3.583 3.960 -0.001 0.000 0.273 54 G C 0.554 175.109 174.900 -0.574 0.000 1.036 54 G CA 0.031 44.103 45.100 -1.713 0.000 0.824 54 G HN 0.542 nan 8.290 nan 0.000 0.504 55 C N -1.431 117.661 119.300 -0.347 0.000 4.235 55 C HA -0.213 4.247 4.460 -0.001 0.000 0.301 55 C C 2.463 177.388 174.990 -0.109 0.000 1.409 55 C CA 1.762 60.695 59.018 -0.142 0.000 2.024 55 C CB -1.921 25.786 27.740 -0.055 0.000 1.286 55 C HN 0.953 nan 8.230 nan 0.000 0.746 56 K N 0.571 120.891 120.400 -0.132 0.000 2.113 56 K HA -0.180 4.140 4.320 -0.001 0.000 0.208 56 K C 1.752 178.338 176.600 -0.024 0.000 1.047 56 K CA 1.758 58.008 56.287 -0.062 0.000 0.928 56 K CB -0.065 32.411 32.500 -0.040 0.000 0.716 56 K HN 0.715 nan 8.250 nan 0.000 0.446 57 K N -0.167 120.226 120.400 -0.011 0.000 2.372 57 K HA 0.123 4.443 4.320 -0.001 0.000 0.200 57 K C -0.073 176.535 176.600 0.014 0.000 1.022 57 K CA -0.355 55.940 56.287 0.013 0.000 1.125 57 K CB 0.572 33.091 32.500 0.032 0.000 0.855 57 K HN 0.132 nan 8.250 nan 0.000 0.524 58 C N 2.505 121.797 119.300 -0.013 0.000 2.605 58 C HA 0.152 4.611 4.460 -0.001 0.000 0.404 58 C C 1.484 176.418 174.990 -0.093 0.000 1.284 58 C CA -0.859 58.105 59.018 -0.090 0.000 2.199 58 C CB 0.437 28.118 27.740 -0.099 0.000 2.647 58 C HN 0.451 nan 8.230 nan 0.000 0.604 59 T N -0.487 113.983 114.554 -0.139 0.000 2.788 59 T HA 0.166 4.515 4.350 -0.001 0.000 0.280 59 T C 0.982 175.634 174.700 -0.081 0.000 0.984 59 T CA -0.044 62.002 62.100 -0.091 0.000 0.972 59 T CB 0.606 69.417 68.868 -0.095 0.000 1.039 59 T HN 0.729 nan 8.240 nan 0.000 0.530 60 E N 0.614 120.783 120.200 -0.052 0.000 2.085 60 E HA -0.185 4.165 4.350 -0.001 0.000 0.194 60 E C 1.874 178.447 176.600 -0.045 0.000 0.994 60 E CA 1.945 58.322 56.400 -0.038 0.000 0.801 60 E CB -0.726 28.958 29.700 -0.026 0.000 0.743 60 E HN 0.739 nan 8.360 nan 0.000 0.453 61 N N -0.687 117.978 118.700 -0.058 0.000 2.188 61 N HA -0.138 4.602 4.740 -0.001 0.000 0.184 61 N C 1.851 177.311 175.510 -0.084 0.000 1.018 61 N CA 0.979 53.994 53.050 -0.059 0.000 0.858 61 N CB -0.057 38.396 38.487 -0.058 0.000 0.989 61 N HN 0.286 nan 8.380 nan 0.000 0.426 62 Q N 0.629 120.342 119.800 -0.147 0.000 2.172 62 Q HA -0.129 4.211 4.340 -0.001 0.000 0.200 62 Q C 1.716 177.640 176.000 -0.127 0.000 0.964 62 Q CA 0.859 56.528 55.803 -0.223 0.000 0.855 62 Q CB 0.074 28.490 28.738 -0.536 0.000 0.918 62 Q HN 0.413 nan 8.270 nan 0.000 0.444 63 E N 1.245 121.395 120.200 -0.083 0.000 2.072 63 E HA -0.169 4.180 4.350 -0.001 0.000 0.191 63 E C 1.599 178.216 176.600 0.029 0.000 0.985 63 E CA 0.841 57.231 56.400 -0.017 0.000 0.801 63 E CB 0.222 29.921 29.700 -0.002 0.000 0.750 63 E HN 0.162 nan 8.360 nan 0.000 0.452 64 K N -0.406 120.004 120.400 0.017 0.000 2.147 64 K HA -0.080 4.240 4.320 -0.001 0.000 0.205 64 K C 2.048 178.674 176.600 0.044 0.000 1.049 64 K CA 0.982 57.301 56.287 0.054 0.000 0.936 64 K CB -0.129 32.387 32.500 0.026 0.000 0.722 64 K HN 0.194 nan 8.250 nan 0.000 0.446 65 G N 0.994 109.789 108.800 -0.008 0.000 2.404 65 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.215 65 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.215 65 G C 1.606 176.478 174.900 -0.047 0.000 1.174 65 G CA 0.820 45.900 45.100 -0.034 0.000 0.780 65 G HN 0.334 nan 8.290 nan 0.000 0.537 66 A N -0.055 122.745 122.820 -0.034 0.000 1.902 66 A HA -0.063 4.257 4.320 -0.001 0.000 0.217 66 A C 2.236 179.744 177.584 -0.126 0.000 1.181 66 A CA 1.733 53.731 52.037 -0.065 0.000 0.623 66 A CB -0.699 18.273 19.000 -0.048 0.000 0.818 66 A HN 0.443 nan 8.150 nan 0.000 0.443 67 Y N 0.274 120.494 120.300 -0.133 0.000 2.224 67 Y HA -0.169 4.381 4.550 -0.001 0.000 0.289 67 Y C 2.501 178.331 175.900 -0.116 0.000 1.146 67 Y CA 1.923 59.934 58.100 -0.148 0.000 1.182 67 Y CB -0.342 38.085 38.460 -0.054 0.000 0.983 67 Y HN 0.320 nan 8.280 nan 0.000 0.524 68 R N -0.541 119.840 120.500 -0.199 0.000 2.081 68 R HA -0.145 4.195 4.340 -0.001 0.000 0.235 68 R C 2.030 178.176 176.300 -0.256 0.000 1.131 68 R CA 1.867 57.843 56.100 -0.206 0.000 0.960 68 R CB -0.499 29.750 30.300 -0.084 0.000 0.856 68 R HN 0.312 nan 8.270 nan 0.000 0.436 69 V N 1.346 121.127 119.914 -0.222 0.000 2.307 69 V HA -0.258 3.862 4.120 -0.001 0.000 0.245 69 V C 2.414 178.379 176.094 -0.216 0.000 1.045 69 V CA 1.387 63.579 62.300 -0.180 0.000 1.024 69 V CB -0.396 31.347 31.823 -0.134 0.000 0.651 69 V HN 0.310 nan 8.190 nan 0.000 0.449 70 I N 0.155 120.506 120.570 -0.365 0.000 2.163 70 I HA -0.252 3.918 4.170 -0.001 0.000 0.243 70 I C 2.539 178.273 176.117 -0.638 0.000 1.085 70 I CA 1.840 62.836 61.300 -0.507 0.000 1.347 70 I CB -1.141 36.454 38.000 -0.676 0.000 1.044 70 I HN 0.492 nan 8.210 nan 0.000 0.408 71 E N -0.204 119.530 120.200 -0.775 0.000 2.110 71 E HA -0.271 4.079 4.350 -0.001 0.000 0.193 71 E C 2.371 178.779 176.600 -0.320 0.000 0.988 71 E CA 0.893 56.940 56.400 -0.588 0.000 0.804 71 E CB -0.141 29.203 29.700 -0.594 0.000 0.745 71 E HN 0.473 nan 8.360 nan 0.000 0.458 72 H N 0.784 119.668 119.070 -0.309 0.000 2.353 72 H HA -0.118 4.438 4.556 -0.001 0.000 0.300 72 H C 2.114 177.345 175.328 -0.163 0.000 1.090 72 H CA 1.535 57.469 56.048 -0.190 0.000 1.327 72 H CB -0.087 29.584 29.762 -0.152 0.000 1.383 72 H HN 0.221 nan 8.280 nan 0.000 0.508 73 L N 0.176 121.379 121.223 -0.033 0.000 2.056 73 L HA -0.151 4.189 4.340 -0.001 0.000 0.207 73 L C 2.900 179.691 176.870 -0.132 0.000 1.078 73 L CA 0.882 55.718 54.840 -0.005 0.000 0.749 73 L CB -0.333 41.788 42.059 0.104 0.000 0.901 73 L HN 0.223 nan 8.230 nan 0.000 0.433 74 I N -0.071 120.291 120.570 -0.347 0.000 2.286 74 I HA -0.299 3.871 4.170 -0.001 0.000 0.248 74 I C 2.699 178.695 176.117 -0.201 0.000 1.115 74 I CA 1.392 62.469 61.300 -0.372 0.000 1.392 74 I CB -0.249 37.416 38.000 -0.559 0.000 1.065 74 I HN 0.257 nan 8.210 nan 0.000 0.418 75 K N 0.654 120.920 120.400 -0.222 0.000 2.076 75 K HA -0.083 4.236 4.320 -0.001 0.000 0.204 75 K C 1.587 178.079 176.600 -0.181 0.000 1.051 75 K CA 1.216 57.394 56.287 -0.182 0.000 0.949 75 K CB 0.193 32.576 32.500 -0.195 0.000 0.726 75 K HN 0.298 nan 8.250 nan 0.000 0.443 76 N N -0.200 118.342 118.700 -0.263 0.000 2.332 76 N HA 0.005 4.745 4.740 -0.001 0.000 0.190 76 N C -0.427 175.017 175.510 -0.110 0.000 1.117 76 N CA 0.417 53.325 53.050 -0.235 0.000 0.883 76 N CB 1.073 39.278 38.487 -0.470 0.000 1.089 76 N HN 0.096 nan 8.380 nan 0.000 0.480 77 E N 0.863 121.028 120.200 -0.059 0.000 4.129 77 E HA 0.125 4.475 4.350 -0.001 0.000 0.222 77 E C 0.667 177.321 176.600 0.090 0.000 1.179 77 E CA -0.261 56.161 56.400 0.036 0.000 1.334 77 E CB 0.556 30.309 29.700 0.088 0.000 1.202 77 E HN 0.056 nan 8.360 nan 0.000 0.428 78 I N 1.192 121.808 120.570 0.077 0.000 2.315 78 I HA -0.296 3.874 4.170 -0.001 0.000 0.251 78 I C 1.632 177.862 176.117 0.189 0.000 1.125 78 I CA 1.829 63.221 61.300 0.153 0.000 1.392 78 I CB 0.347 38.414 38.000 0.112 0.000 1.065 78 I HN 0.105 nan 8.210 nan 0.000 0.424 79 E N 0.147 120.419 120.200 0.121 0.000 2.077 79 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 79 E C 2.204 178.869 176.600 0.108 0.000 0.989 79 E CA 1.295 57.753 56.400 0.097 0.000 0.800 79 E CB -0.275 29.464 29.700 0.065 0.000 0.746 79 E HN 0.390 nan 8.360 nan 0.000 0.452 80 I N 0.208 120.858 120.570 0.134 0.000 2.252 80 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 80 I C 2.186 178.422 176.117 0.198 0.000 1.102 80 I CA 1.132 62.518 61.300 0.142 0.000 1.385 80 I CB -1.160 36.929 38.000 0.148 0.000 1.064 80 I HN 0.425 nan 8.210 nan 0.000 0.414 81 W N 2.773 124.100 121.300 0.045 0.000 2.338 81 W HA -0.240 4.420 4.660 0.000 0.000 0.304 81 W C 2.482 179.040 176.519 0.065 0.000 1.212 81 W CA 1.176 58.553 57.345 0.053 0.000 1.264 81 W CB -0.201 29.285 29.460 0.043 0.000 1.142 81 W HN 0.133 nan 8.180 nan 0.000 0.512 82 R N 0.253 120.763 120.500 0.017 0.000 2.092 82 R HA -0.144 4.196 4.340 -0.001 0.000 0.231 82 R C 2.122 178.344 176.300 -0.130 0.000 1.119 82 R CA 1.745 57.770 56.100 -0.125 0.000 0.970 82 R CB -0.512 29.789 30.300 0.003 0.000 0.864 82 R HN 0.336 nan 8.270 nan 0.000 0.440 83 E N 0.733 120.903 120.200 -0.049 0.000 2.072 83 E HA -0.148 4.202 4.350 -0.001 0.000 0.191 83 E C 2.105 178.661 176.600 -0.073 0.000 0.985 83 E CA 0.859 57.230 56.400 -0.048 0.000 0.801 83 E CB -0.056 29.643 29.700 -0.001 0.000 0.750 83 E HN 0.270 nan 8.360 nan 0.000 0.452 84 L N 0.877 122.071 121.223 -0.048 0.000 2.017 84 L HA -0.185 4.154 4.340 -0.001 0.000 0.208 84 L C 2.879 179.703 176.870 -0.076 0.000 1.073 84 L CA 1.740 56.589 54.840 0.016 0.000 0.745 84 L CB -0.741 41.365 42.059 0.078 0.000 0.894 84 L HN 0.325 nan 8.230 nan 0.000 0.432 85 T N -3.141 111.210 114.554 -0.338 0.000 2.904 85 T HA -0.025 4.325 4.350 -0.001 0.000 0.267 85 T C 1.911 176.505 174.700 -0.176 0.000 1.059 85 T CA 0.731 62.627 62.100 -0.339 0.000 1.137 85 T CB -0.294 68.185 68.868 -0.649 0.000 0.879 85 T HN 0.291 nan 8.240 nan 0.000 0.467 86 A N 1.981 124.698 122.820 -0.173 0.000 1.933 86 A HA -0.018 4.302 4.320 -0.001 0.000 0.218 86 A C 2.383 179.882 177.584 -0.141 0.000 1.175 86 A CA 1.817 53.779 52.037 -0.125 0.000 0.628 86 A CB -0.633 18.303 19.000 -0.107 0.000 0.814 86 A HN 0.578 nan 8.150 nan 0.000 0.444 87 K N -2.006 118.270 120.400 -0.207 0.000 2.044 87 K HA -0.053 4.267 4.320 -0.001 0.000 0.204 87 K C 1.459 177.792 176.600 -0.446 0.000 1.049 87 K CA 1.386 57.439 56.287 -0.390 0.000 0.945 87 K CB -0.176 31.957 32.500 -0.612 0.000 0.724 87 K HN 0.580 nan 8.250 nan 0.000 0.440 88 Y N -1.153 119.128 120.300 -0.033 0.000 2.481 88 Y HA 0.132 4.681 4.550 -0.002 0.000 0.258 88 Y C 0.234 176.156 175.900 0.035 0.000 1.103 88 Y CA -0.238 57.861 58.100 -0.001 0.000 1.287 88 Y CB 0.912 39.371 38.460 -0.001 0.000 1.108 88 Y HN 0.041 nan 8.280 nan 0.000 0.529 89 D N -0.296 120.185 120.400 0.135 0.000 2.945 89 D HA 0.153 4.793 4.640 -0.001 0.000 0.340 89 D C -2.068 174.263 176.300 0.051 0.000 1.240 89 D CA -1.905 52.180 54.000 0.142 0.000 0.749 89 D CB 0.554 41.485 40.800 0.218 0.000 1.217 89 D HN -0.067 nan 8.370 nan 0.000 0.514 90 P HA -0.129 nan 4.420 nan 0.000 0.219 90 P C 1.255 178.553 177.300 -0.002 0.000 1.146 90 P CA 0.982 64.076 63.100 -0.011 0.000 0.808 90 P CB 0.275 31.962 31.700 -0.021 0.000 0.779 91 T N -1.253 113.309 114.554 0.014 0.000 2.915 91 T HA 0.099 4.448 4.350 -0.001 0.000 0.269 91 T C 1.601 176.292 174.700 -0.016 0.000 1.071 91 T CA 1.539 63.636 62.100 -0.005 0.000 1.132 91 T CB -0.855 68.009 68.868 -0.008 0.000 0.878 91 T HN 0.348 nan 8.240 nan 0.000 0.479 92 G N 1.361 110.165 108.800 0.006 0.000 2.179 92 G HA2 -0.303 3.657 3.960 -0.001 0.000 0.260 92 G HA3 -0.303 3.657 3.960 -0.001 0.000 0.260 92 G C 0.966 175.857 174.900 -0.015 0.000 0.977 92 G CA 0.450 45.557 45.100 0.012 0.000 0.641 92 G HN 0.444 nan 8.290 nan 0.000 0.533 93 N N -0.286 118.341 118.700 -0.122 0.000 2.216 93 N HA -0.051 4.689 4.740 -0.001 0.000 0.183 93 N C 1.869 177.230 175.510 -0.249 0.000 1.017 93 N CA 1.580 54.471 53.050 -0.264 0.000 0.861 93 N CB -0.263 37.939 38.487 -0.474 0.000 0.986 93 N HN 0.752 nan 8.380 nan 0.000 0.428 94 W N 1.744 123.054 121.300 0.017 0.000 2.453 94 W HA 0.104 4.764 4.660 0.001 0.000 0.289 94 W C 2.619 179.165 176.519 0.045 0.000 1.215 94 W CA -0.130 57.200 57.345 -0.026 0.000 1.297 94 W CB -0.213 29.323 29.460 0.126 0.000 1.113 94 W HN 0.021 nan 8.180 nan 0.000 0.551 95 R N 1.847 122.587 120.500 0.400 0.000 2.096 95 R HA -0.248 4.092 4.340 -0.001 0.000 0.240 95 R C 2.161 178.702 176.300 0.403 0.000 1.139 95 R CA 2.162 58.550 56.100 0.480 0.000 0.952 95 R CB -0.505 29.924 30.300 0.216 0.000 0.854 95 R HN 0.092 nan 8.270 nan 0.000 0.436 96 K N 0.537 121.050 120.400 0.188 0.000 2.097 96 K HA -0.174 4.145 4.320 -0.001 0.000 0.206 96 K C 1.883 178.530 176.600 0.079 0.000 1.049 96 K CA 1.762 58.121 56.287 0.120 0.000 0.933 96 K CB 0.055 32.575 32.500 0.033 0.000 0.717 96 K HN 0.191 nan 8.250 nan 0.000 0.442 97 K N -0.471 119.922 120.400 -0.011 0.000 2.026 97 K HA -0.168 4.152 4.320 -0.001 0.000 0.208 97 K C 2.110 178.674 176.600 -0.060 0.000 1.048 97 K CA 1.898 58.123 56.287 -0.103 0.000 0.929 97 K CB -0.240 32.133 32.500 -0.210 0.000 0.713 97 K HN 0.275 nan 8.250 nan 0.000 0.439 98 Y N 1.270 121.739 120.300 0.282 0.000 2.263 98 Y HA -0.132 4.418 4.550 0.000 0.000 0.292 98 Y C 2.203 178.208 175.900 0.176 0.000 1.130 98 Y CA 0.794 59.057 58.100 0.272 0.000 1.179 98 Y CB 0.000 38.653 38.460 0.322 0.000 0.998 98 Y HN 0.136 nan 8.280 nan 0.000 0.532 99 E N 0.153 120.544 120.200 0.318 0.000 2.106 99 E HA -0.183 4.166 4.350 -0.001 0.000 0.192 99 E C 1.380 178.058 176.600 0.130 0.000 0.984 99 E CA 1.192 57.712 56.400 0.199 0.000 0.806 99 E CB -0.126 29.727 29.700 0.254 0.000 0.750 99 E HN 0.485 nan 8.360 nan 0.000 0.458 100 D N 0.519 120.986 120.400 0.111 0.000 2.144 100 D HA -0.140 4.500 4.640 -0.001 0.000 0.199 100 D C 1.887 178.221 176.300 0.058 0.000 0.984 100 D CA 0.769 54.808 54.000 0.065 0.000 0.834 100 D CB -0.153 40.669 40.800 0.037 0.000 0.955 100 D HN 0.070 nan 8.370 nan 0.000 0.465 101 R N 0.581 121.126 120.500 0.075 0.000 2.066 101 R HA -0.064 4.276 4.340 -0.001 0.000 0.232 101 R C 2.112 178.467 176.300 0.092 0.000 1.131 101 R CA 1.352 57.485 56.100 0.055 0.000 0.955 101 R CB -0.108 30.205 30.300 0.022 0.000 0.851 101 R HN 0.084 nan 8.270 nan 0.000 0.432 102 A N 1.200 124.101 122.820 0.136 0.000 1.902 102 A HA -0.164 4.156 4.320 -0.001 0.000 0.217 102 A C 1.966 179.579 177.584 0.047 0.000 1.181 102 A CA 1.511 53.604 52.037 0.093 0.000 0.623 102 A CB -0.292 18.724 19.000 0.026 0.000 0.818 102 A HN 0.321 nan 8.150 nan 0.000 0.443 103 K N -0.405 120.022 120.400 0.045 0.000 2.148 103 K HA 0.007 4.327 4.320 -0.001 0.000 0.204 103 K C 2.161 178.777 176.600 0.026 0.000 1.050 103 K CA 0.946 57.252 56.287 0.032 0.000 0.942 103 K CB -0.263 32.259 32.500 0.037 0.000 0.724 103 K HN 0.436 nan 8.250 nan 0.000 0.446 104 A N 1.135 123.972 122.820 0.028 0.000 2.067 104 A HA -0.024 4.295 4.320 -0.001 0.000 0.219 104 A C 2.035 179.629 177.584 0.017 0.000 1.158 104 A CA 1.549 53.597 52.037 0.018 0.000 0.661 104 A CB -0.290 18.718 19.000 0.012 0.000 0.801 104 A HN 0.295 nan 8.150 nan 0.000 0.452 105 A N -1.926 120.909 122.820 0.025 0.000 2.307 105 A HA 0.452 4.772 4.320 -0.001 0.000 0.218 105 A C 1.637 179.230 177.584 0.016 0.000 1.228 105 A CA 1.013 53.065 52.037 0.024 0.000 0.857 105 A CB -0.794 18.232 19.000 0.042 0.000 0.897 105 A HN 1.748 nan 8.150 nan 0.000 0.495 106 G N -0.758 108.050 108.800 0.013 0.000 2.175 106 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.244 106 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.244 106 G C 0.059 174.960 174.900 0.002 0.000 0.982 106 G CA 0.102 45.206 45.100 0.006 0.000 0.641 106 G HN 0.320 nan 8.290 nan 0.000 0.527 107 I N 2.216 122.787 120.570 0.001 0.000 2.471 107 I HA 0.338 4.508 4.170 -0.001 0.000 0.286 107 I C 1.274 177.388 176.117 -0.004 0.000 1.079 107 I CA -0.670 60.623 61.300 -0.012 0.000 1.398 107 I CB 0.825 38.807 38.000 -0.029 0.000 1.403 107 I HN 0.302 nan 8.210 nan 0.000 0.530 108 V N 5.807 125.718 119.914 -0.005 0.000 2.465 108 V HA 0.504 4.624 4.120 -0.001 0.000 0.279 108 V C -0.187 175.912 176.094 0.009 0.000 1.045 108 V CA -0.634 61.669 62.300 0.005 0.000 0.938 108 V CB 1.393 33.219 31.823 0.005 0.000 0.986 108 V HN 0.394 nan 8.190 nan 0.000 0.467 109 I N 7.249 127.834 120.570 0.026 0.000 2.359 109 I HA 0.463 4.633 4.170 -0.001 0.000 0.284 109 I C -1.759 174.388 176.117 0.050 0.000 1.018 109 I CA -2.027 59.300 61.300 0.044 0.000 1.173 109 I CB 1.152 39.195 38.000 0.071 0.000 1.326 109 I HN 0.642 nan 8.210 nan 0.000 0.462 110 P HA 0.173 nan 4.420 nan 0.000 0.271 110 P C -0.335 176.998 177.300 0.054 0.000 1.216 110 P CA -0.318 62.807 63.100 0.042 0.000 0.771 110 P CB 0.973 32.694 31.700 0.034 0.000 0.864 111 E N 1.522 121.750 120.200 0.046 0.000 2.383 111 E HA 0.075 4.424 4.350 -0.001 0.000 0.264 111 E C 0.282 176.908 176.600 0.043 0.000 1.050 111 E CA -0.248 56.180 56.400 0.048 0.000 0.896 111 E CB 1.171 30.894 29.700 0.037 0.000 0.982 111 E HN 0.499 nan 8.360 nan 0.000 0.424 112 E N 0.000 120.226 120.200 0.044 0.000 2.725 112 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 112 E CA 0.000 56.421 56.400 0.035 0.000 0.976 112 E CB 0.000 29.720 29.700 0.033 0.000 0.812 112 E HN 0.000 nan 8.360 nan 0.000 0.440