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 3mxq_1_B DATA FIRST_RESID -8 DATA SEQUENCE ENLYFQSNAX AKSRLLLSEL LDQLSFALCI VRNDYVIVKV NEYFESRVIX DATA SEQUENCE XXXXXQGKNI LELFPESADY LKRKIDTALV IESSSFSSXE QKPXLLPXXX DATA SEQUENCE XXXXXXXXXQ XYQNLEVIPI HSEDGTIEHV CLCVYDVT 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 -8 E HA 0.000 nan 4.350 nan 0.000 0.291 -8 E C 0.000 176.602 176.600 0.003 0.000 1.382 -8 E CA 0.000 56.402 56.400 0.004 0.000 0.976 -8 E CB 0.000 29.703 29.700 0.004 0.000 0.812 -7 N N 0.431 119.133 118.700 0.003 0.000 3.322 -7 N HA 0.593 5.333 4.740 -0.000 0.000 0.290 -7 N C 1.379 176.891 175.510 0.003 0.000 1.297 -7 N CA 0.402 53.453 53.050 0.003 0.000 1.167 -7 N CB -0.194 38.294 38.487 0.003 0.000 1.434 -7 N HN 1.412 nan 8.380 nan 0.000 0.526 -6 L N -0.684 120.540 121.223 0.003 0.000 2.821 -6 L HA 0.337 4.677 4.340 -0.000 0.000 0.254 -6 L C 2.068 178.940 176.870 0.003 0.000 1.151 -6 L CA 1.317 56.159 54.840 0.003 0.000 0.937 -6 L CB -2.473 39.587 42.059 0.003 0.000 1.141 -6 L HN 0.938 nan 8.230 nan 0.000 0.425 -5 Y N -2.155 118.147 120.300 0.003 0.000 2.286 -5 Y HA 0.392 4.942 4.550 -0.000 0.000 0.293 -5 Y C 1.588 177.489 175.900 0.002 0.000 1.124 -5 Y CA 0.536 58.637 58.100 0.002 0.000 1.178 -5 Y CB -0.967 37.495 38.460 0.002 0.000 1.010 -5 Y HN 1.026 nan 8.280 nan 0.000 0.536 -4 F N 1.854 121.805 119.950 0.003 0.000 2.396 -4 F HA 0.474 5.001 4.527 -0.000 0.000 0.343 -4 F C 1.269 177.070 175.800 0.003 0.000 1.104 -4 F CA -0.778 57.223 58.000 0.003 0.000 1.161 -4 F CB 0.414 39.416 39.000 0.003 0.000 1.146 -4 F HN 0.391 nan 8.300 nan 0.000 0.522 -3 Q N 1.899 121.701 119.800 0.003 0.000 2.124 -3 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 -3 Q C 2.175 178.177 176.000 0.004 0.000 0.977 -3 Q CA 2.129 57.934 55.803 0.003 0.000 0.850 -3 Q CB -0.171 28.569 28.738 0.003 0.000 0.901 -3 Q HN 0.804 nan 8.270 nan 0.000 0.429 -2 S N 1.184 116.886 115.700 0.004 0.000 2.374 -2 S HA -0.162 4.308 4.470 -0.000 0.000 0.227 -2 S C 1.531 176.134 174.600 0.004 0.000 1.037 -2 S CA 1.536 59.738 58.200 0.004 0.000 1.024 -2 S CB -0.351 62.851 63.200 0.004 0.000 0.861 -2 S HN 0.510 nan 8.310 nan 0.000 0.456 -1 N N 1.677 120.379 118.700 0.004 0.000 2.149 -1 N HA 0.043 4.783 4.740 -0.000 0.000 0.188 -1 N C 0.734 176.246 175.510 0.005 0.000 1.019 -1 N CA 0.939 53.992 53.050 0.004 0.000 0.857 -1 N CB -0.524 37.965 38.487 0.004 0.000 0.997 -1 N HN 0.447 nan 8.380 nan 0.000 0.426 3 K N 0.970 121.374 120.400 0.007 0.000 2.057 3 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 3 K C 2.101 178.705 176.600 0.008 0.000 1.049 3 K CA 2.226 58.517 56.287 0.007 0.000 0.931 3 K CB -0.269 32.235 32.500 0.006 0.000 0.714 3 K HN 0.349 nan 8.250 nan 0.000 0.440 4 S N -0.162 115.543 115.700 0.007 0.000 2.370 4 S HA -0.098 4.372 4.470 -0.000 0.000 0.226 4 S C 1.940 176.546 174.600 0.009 0.000 1.033 4 S CA 0.992 59.197 58.200 0.008 0.000 1.011 4 S CB -0.189 63.015 63.200 0.007 0.000 0.852 4 S HN 0.267 nan 8.310 nan 0.000 0.457 5 R N 0.851 121.357 120.500 0.010 0.000 2.066 5 R HA 0.093 4.433 4.340 -0.000 0.000 0.232 5 R C 2.330 178.638 176.300 0.013 0.000 1.131 5 R CA 0.951 57.058 56.100 0.011 0.000 0.955 5 R CB -1.406 28.901 30.300 0.011 0.000 0.851 5 R HN 0.432 nan 8.270 nan 0.000 0.432 6 L N 0.613 121.843 121.223 0.012 0.000 2.079 6 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 6 L C 2.464 179.342 176.870 0.014 0.000 1.081 6 L CA 1.136 55.984 54.840 0.013 0.000 0.752 6 L CB -0.445 41.620 42.059 0.012 0.000 0.896 6 L HN 0.113 nan 8.230 nan 0.000 0.433 7 L N -1.105 120.126 121.223 0.012 0.000 2.056 7 L HA -0.230 4.110 4.340 -0.000 0.000 0.207 7 L C 2.533 179.412 176.870 0.014 0.000 1.078 7 L CA 0.715 55.562 54.840 0.012 0.000 0.749 7 L CB -0.460 41.605 42.059 0.010 0.000 0.901 7 L HN 0.265 nan 8.230 nan 0.000 0.433 8 L N -0.436 120.795 121.223 0.014 0.000 2.046 8 L HA -0.218 4.122 4.340 -0.000 0.000 0.208 8 L C 2.781 179.663 176.870 0.020 0.000 1.077 8 L CA 2.093 56.943 54.840 0.016 0.000 0.747 8 L CB -0.726 41.342 42.059 0.015 0.000 0.896 8 L HN 0.223 nan 8.230 nan 0.000 0.432 9 S N -0.898 114.814 115.700 0.020 0.000 2.359 9 S HA -0.297 4.173 4.470 -0.000 0.000 0.224 9 S C 2.063 176.679 174.600 0.026 0.000 1.035 9 S CA 1.733 59.947 58.200 0.025 0.000 1.018 9 S CB -0.471 62.744 63.200 0.024 0.000 0.876 9 S HN 0.623 nan 8.310 nan 0.000 0.448 10 E N -0.128 120.086 120.200 0.023 0.000 2.070 10 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 10 E C 2.096 178.710 176.600 0.023 0.000 1.004 10 E CA 1.532 57.945 56.400 0.023 0.000 0.805 10 E CB -0.326 29.385 29.700 0.018 0.000 0.744 10 E HN 0.501 nan 8.360 nan 0.000 0.451 11 L N 0.712 121.947 121.223 0.021 0.000 2.012 11 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 11 L C 2.100 178.985 176.870 0.025 0.000 1.073 11 L CA 1.630 56.482 54.840 0.021 0.000 0.748 11 L CB -0.363 41.707 42.059 0.018 0.000 0.891 11 L HN 0.209 nan 8.230 nan 0.000 0.431 12 L N -0.857 120.382 121.223 0.027 0.000 2.046 12 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 12 L C 2.413 179.298 176.870 0.025 0.000 1.077 12 L CA 1.440 56.296 54.840 0.027 0.000 0.747 12 L CB -0.958 41.118 42.059 0.029 0.000 0.896 12 L HN 0.360 nan 8.230 nan 0.000 0.432 13 D N -0.099 120.322 120.400 0.035 0.000 2.123 13 D HA -0.236 4.404 4.640 -0.000 0.000 0.196 13 D C 2.195 178.516 176.300 0.035 0.000 0.992 13 D CA 1.440 55.468 54.000 0.046 0.000 0.833 13 D CB 0.201 41.030 40.800 0.049 0.000 0.954 13 D HN 0.214 nan 8.370 nan 0.000 0.455 14 Q N 0.022 119.842 119.800 0.032 0.000 2.050 14 Q HA -0.013 4.327 4.340 -0.000 0.000 0.202 14 Q C 2.348 178.372 176.000 0.040 0.000 0.980 14 Q CA 1.051 56.874 55.803 0.032 0.000 0.840 14 Q CB -0.250 28.502 28.738 0.024 0.000 0.898 14 Q HN 0.329 nan 8.270 nan 0.000 0.424 15 L N 0.400 121.649 121.223 0.043 0.000 2.395 15 L HA 0.050 4.390 4.340 -0.000 0.000 0.218 15 L C 0.770 177.716 176.870 0.127 0.000 1.130 15 L CA 0.118 55.007 54.840 0.081 0.000 0.826 15 L CB -0.467 41.640 42.059 0.080 0.000 0.941 15 L HN 0.075 nan 8.230 nan 0.000 0.451 16 S N 1.340 117.029 115.700 -0.018 0.000 2.563 16 S HA 0.196 4.666 4.470 -0.000 0.000 0.294 16 S C -0.345 174.048 174.600 -0.346 0.000 1.279 16 S CA -0.539 57.486 58.200 -0.293 0.000 1.069 16 S CB -0.012 62.921 63.200 -0.445 0.000 0.828 16 S HN 0.244 nan 8.310 nan 0.000 0.497 17 F N -0.793 118.717 119.950 -0.733 0.000 2.711 17 F HA 0.860 5.387 4.527 -0.000 0.000 0.313 17 F C -0.715 174.801 175.800 -0.474 0.000 1.141 17 F CA -1.466 56.171 58.000 -0.605 0.000 0.941 17 F CB 0.958 39.663 39.000 -0.491 0.000 1.349 17 F HN 0.738 nan 8.300 nan 0.000 0.464 18 A N 2.119 124.773 122.820 -0.277 0.000 2.292 18 A HA 0.763 5.083 4.320 -0.000 0.000 0.319 18 A C -1.539 175.877 177.584 -0.280 0.000 1.206 18 A CA -0.705 51.165 52.037 -0.279 0.000 0.835 18 A CB 0.965 19.620 19.000 -0.574 0.000 1.164 18 A HN 1.130 nan 8.150 nan 0.000 0.505 19 L N 3.875 125.019 121.223 -0.131 0.000 2.438 19 L HA 0.738 5.078 4.340 -0.000 0.000 0.270 19 L C -0.554 176.469 176.870 0.255 0.000 0.972 19 L CA -0.486 54.379 54.840 0.041 0.000 0.831 19 L CB 1.495 43.526 42.059 -0.048 0.000 1.273 19 L HN 1.088 nan 8.230 nan 0.000 0.405 20 C N 2.992 122.471 119.300 0.298 0.000 3.154 20 C HA 0.730 5.190 4.460 -0.000 0.000 0.312 20 C C -0.688 174.399 174.990 0.161 0.000 1.349 20 C CA -0.968 58.194 59.018 0.239 0.000 1.518 20 C CB 1.332 29.236 27.740 0.272 0.000 1.934 20 C HN 0.800 nan 8.230 nan 0.000 0.462 21 I N 2.385 123.014 120.570 0.099 0.000 2.447 21 I HA 0.592 4.762 4.170 -0.000 0.000 0.287 21 I C -0.056 176.099 176.117 0.064 0.000 1.023 21 I CA -0.488 60.854 61.300 0.069 0.000 1.083 21 I CB 1.857 39.858 38.000 0.001 0.000 1.245 21 I HN 0.858 nan 8.210 nan 0.000 0.434 22 V N 4.611 124.591 119.914 0.109 0.000 2.881 22 V HA 0.726 4.846 4.120 -0.000 0.000 0.316 22 V C -0.287 175.910 176.094 0.171 0.000 1.070 22 V CA -0.675 61.700 62.300 0.126 0.000 0.976 22 V CB 1.932 33.850 31.823 0.157 0.000 1.038 22 V HN 0.879 nan 8.190 nan 0.000 0.446 23 R N 1.631 122.230 120.500 0.166 0.000 2.810 23 R HA 0.559 4.899 4.340 -0.000 0.000 0.245 23 R C 0.703 176.943 176.300 -0.100 0.000 1.168 23 R CA -0.202 55.985 56.100 0.144 0.000 1.096 23 R CB 0.407 30.832 30.300 0.208 0.000 1.259 23 R HN 0.701 nan 8.270 nan 0.000 0.518 24 N N 0.172 118.754 118.700 -0.197 0.000 2.137 24 N HA -0.195 4.545 4.740 -0.000 0.000 0.190 24 N C 0.481 175.685 175.510 -0.511 0.000 1.017 24 N CA 1.380 54.219 53.050 -0.351 0.000 0.859 24 N CB -0.187 38.151 38.487 -0.249 0.000 1.002 24 N HN 0.533 nan 8.380 nan 0.000 0.428 25 D N 0.011 120.254 120.400 -0.262 0.000 2.311 25 D HA -0.144 4.496 4.640 -0.000 0.000 0.212 25 D C -0.035 176.232 176.300 -0.055 0.000 0.972 25 D CA 0.836 54.752 54.000 -0.141 0.000 0.887 25 D CB -0.126 40.660 40.800 -0.025 0.000 0.915 25 D HN 0.427 nan 8.370 nan 0.000 0.497 26 Y N -2.495 117.829 120.300 0.041 0.000 4.569 26 Y HA -0.250 4.300 4.550 -0.000 0.000 0.237 26 Y C 0.147 176.077 175.900 0.050 0.000 1.090 26 Y CA -0.321 57.809 58.100 0.050 0.000 2.052 26 Y CB -2.010 36.477 38.460 0.045 0.000 1.621 26 Y HN -0.161 nan 8.280 nan 0.000 0.682 27 V N 2.145 122.134 119.914 0.126 0.000 2.567 27 V HA 0.273 4.393 4.120 -0.000 0.000 0.289 27 V C 0.717 176.859 176.094 0.080 0.000 1.049 27 V CA -0.707 61.647 62.300 0.089 0.000 0.969 27 V CB 1.654 33.512 31.823 0.058 0.000 0.995 27 V HN 0.149 nan 8.190 nan 0.000 0.471 28 I N 4.644 125.245 120.570 0.053 0.000 2.312 28 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 28 I C 0.792 176.913 176.117 0.006 0.000 1.031 28 I CA -0.034 61.286 61.300 0.034 0.000 1.293 28 I CB 1.498 39.501 38.000 0.005 0.000 1.403 28 I HN 0.593 nan 8.210 nan 0.000 0.484 29 V N 2.455 122.366 119.914 -0.006 0.000 3.605 29 V HA 0.373 4.493 4.120 -0.000 0.000 0.284 29 V C 0.269 176.336 176.094 -0.045 0.000 1.386 29 V CA 0.179 62.459 62.300 -0.034 0.000 1.053 29 V CB -0.257 31.526 31.823 -0.066 0.000 0.857 29 V HN 0.757 nan 8.190 nan 0.000 0.436 30 K N -0.254 120.127 120.400 -0.030 0.000 2.562 30 K HA 0.714 5.034 4.320 -0.000 0.000 0.267 30 K C -2.299 174.305 176.600 0.007 0.000 0.938 30 K CA -0.420 55.855 56.287 -0.019 0.000 0.840 30 K CB 3.146 35.631 32.500 -0.025 0.000 1.390 30 K HN 0.008 nan 8.250 nan 0.000 0.428 31 V N 3.443 123.362 119.914 0.008 0.000 2.823 31 V HA 0.297 4.417 4.120 -0.000 0.000 0.296 31 V C -1.365 174.756 176.094 0.045 0.000 1.250 31 V CA -0.881 61.441 62.300 0.037 0.000 0.939 31 V CB 1.821 33.612 31.823 -0.053 0.000 1.062 31 V HN 0.977 nan 8.190 nan 0.000 0.433 32 N N 3.569 122.317 118.700 0.080 0.000 1.990 32 N HA -0.126 4.614 4.740 -0.000 0.000 0.291 32 N C 1.210 176.769 175.510 0.082 0.000 1.249 32 N CA 1.406 54.495 53.050 0.064 0.000 0.808 32 N CB 0.513 39.066 38.487 0.109 0.000 1.040 32 N HN 0.905 nan 8.380 nan 0.000 0.484 33 E N 2.463 122.695 120.200 0.054 0.000 2.077 33 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 33 E C 1.215 177.865 176.600 0.083 0.000 0.989 33 E CA 0.937 57.368 56.400 0.052 0.000 0.800 33 E CB -0.102 29.620 29.700 0.038 0.000 0.746 33 E HN 0.747 nan 8.360 nan 0.000 0.452 34 Y N 0.425 120.712 120.300 -0.022 0.000 2.081 34 Y HA -0.302 4.248 4.550 0.000 0.000 0.280 34 Y C 2.065 178.006 175.900 0.068 0.000 1.163 34 Y CA 2.328 60.415 58.100 -0.022 0.000 1.135 34 Y CB -0.535 37.853 38.460 -0.119 0.000 0.970 34 Y HN 0.139 nan 8.280 nan 0.000 0.498 35 F N 0.627 120.587 119.950 0.016 0.000 2.069 35 F HA -0.288 4.239 4.527 -0.000 0.000 0.298 35 F C 2.397 178.165 175.800 -0.054 0.000 1.113 35 F CA 1.752 59.740 58.000 -0.021 0.000 1.214 35 F CB -0.178 38.834 39.000 0.020 0.000 0.978 35 F HN 0.137 nan 8.300 nan 0.000 0.474 36 E N -0.354 119.941 120.200 0.158 0.000 2.153 36 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 36 E C 1.962 178.566 176.600 0.006 0.000 0.988 36 E CA 1.413 57.823 56.400 0.017 0.000 0.811 36 E CB -0.211 29.476 29.700 -0.021 0.000 0.746 36 E HN 0.366 nan 8.360 nan 0.000 0.466 37 S N -0.122 115.562 115.700 -0.027 0.000 2.650 37 S HA 0.081 4.551 4.470 -0.000 0.000 0.219 37 S C 1.327 175.858 174.600 -0.115 0.000 0.960 37 S CA -0.017 58.139 58.200 -0.073 0.000 0.925 37 S CB 0.225 63.368 63.200 -0.095 0.000 0.775 37 S HN 0.109 nan 8.310 nan 0.000 0.525 38 R N -0.337 120.115 120.500 -0.080 0.000 2.549 38 R HA 0.460 4.800 4.340 -0.000 0.000 0.361 38 R C -0.296 176.037 176.300 0.055 0.000 0.969 38 R CA 0.589 56.633 56.100 -0.094 0.000 1.158 38 R CB 1.474 31.598 30.300 -0.294 0.000 1.456 38 R HN 0.403 nan 8.270 nan 0.000 0.540 39 V N -0.033 119.960 119.914 0.131 0.000 2.969 39 V HA 0.808 4.928 4.120 -0.000 0.000 0.304 39 V C -0.668 175.496 176.094 0.115 0.000 1.192 39 V CA -0.922 61.500 62.300 0.204 0.000 0.962 39 V CB 1.986 34.079 31.823 0.450 0.000 1.045 39 V HN -0.010 nan 8.190 nan 0.000 0.428 48 G N 2.269 111.053 108.800 -0.027 0.000 2.254 48 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.225 48 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.225 48 G C -0.129 174.763 174.900 -0.013 0.000 1.003 48 G CA 0.117 45.208 45.100 -0.015 0.000 0.622 48 G HN 0.382 nan 8.290 nan 0.000 0.507 49 K N 0.897 121.279 120.400 -0.030 0.000 2.180 49 K HA 0.227 4.547 4.320 -0.000 0.000 0.251 49 K C -0.007 176.592 176.600 -0.002 0.000 1.014 49 K CA -0.584 55.682 56.287 -0.035 0.000 0.913 49 K CB 0.361 32.813 32.500 -0.080 0.000 1.008 49 K HN 0.282 nan 8.250 nan 0.000 0.490 50 N N 1.713 120.416 118.700 0.005 0.000 2.419 50 N HA 0.023 4.763 4.740 -0.000 0.000 0.264 50 N C 0.878 176.418 175.510 0.050 0.000 1.031 50 N CA -0.099 52.983 53.050 0.053 0.000 0.951 50 N CB 0.763 39.283 38.487 0.055 0.000 1.101 50 N HN 0.466 nan 8.380 nan 0.000 0.488 51 I N 4.735 125.376 120.570 0.119 0.000 2.399 51 I HA -0.254 3.916 4.170 -0.000 0.000 0.254 51 I C 1.670 177.899 176.117 0.186 0.000 1.146 51 I CA 1.450 62.860 61.300 0.183 0.000 1.412 51 I CB 0.259 38.404 38.000 0.240 0.000 1.076 51 I HN 0.643 nan 8.210 nan 0.000 0.432 52 L N -0.701 120.573 121.223 0.084 0.000 2.209 52 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 52 L C 2.354 179.229 176.870 0.009 0.000 1.094 52 L CA 0.875 55.734 54.840 0.031 0.000 0.790 52 L CB -0.648 41.352 42.059 -0.098 0.000 0.932 52 L HN 0.214 nan 8.230 nan 0.000 0.447 53 E N 0.630 120.819 120.200 -0.019 0.000 2.150 53 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 53 E C 2.344 178.873 176.600 -0.118 0.000 0.985 53 E CA 0.684 57.053 56.400 -0.051 0.000 0.814 53 E CB 0.126 29.800 29.700 -0.044 0.000 0.752 53 E HN 0.411 nan 8.360 nan 0.000 0.466 54 L N -0.494 120.611 121.223 -0.197 0.000 2.109 54 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 54 L C 0.155 176.600 176.870 -0.708 0.000 1.086 54 L CA 0.660 55.192 54.840 -0.514 0.000 0.760 54 L CB 0.223 41.839 42.059 -0.738 0.000 0.910 54 L HN 0.062 nan 8.230 nan 0.000 0.437 55 F N -0.557 119.402 119.950 0.015 0.000 2.564 55 F HA 0.290 4.817 4.527 -0.000 0.000 0.368 55 F C -1.567 174.244 175.800 0.017 0.000 1.127 55 F CA -1.776 56.240 58.000 0.027 0.000 1.170 55 F CB 0.567 39.601 39.000 0.057 0.000 1.397 55 F HN -0.171 nan 8.300 nan 0.000 0.493 56 P HA -0.133 nan 4.420 nan 0.000 0.215 56 P C 1.512 178.855 177.300 0.072 0.000 1.157 56 P CA 2.016 65.154 63.100 0.062 0.000 0.859 56 P CB 0.194 31.909 31.700 0.025 0.000 0.786 57 E N 0.647 120.896 120.200 0.082 0.000 2.153 57 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 57 E C 1.997 178.636 176.600 0.066 0.000 0.988 57 E CA 1.916 58.352 56.400 0.061 0.000 0.811 57 E CB -1.511 28.220 29.700 0.052 0.000 0.746 57 E HN 0.350 nan 8.360 nan 0.000 0.466 58 S N -0.326 115.433 115.700 0.100 0.000 2.503 58 S HA 0.394 4.864 4.470 -0.000 0.000 0.217 58 S C 2.496 177.174 174.600 0.130 0.000 0.999 58 S CA 0.433 58.696 58.200 0.105 0.000 0.914 58 S CB 0.390 63.648 63.200 0.097 0.000 0.782 58 S HN 0.772 nan 8.310 nan 0.000 0.520 59 A N 2.803 125.687 122.820 0.105 0.000 1.940 59 A HA -0.293 4.027 4.320 -0.000 0.000 0.221 59 A C 1.760 179.361 177.584 0.028 0.000 1.190 59 A CA 2.183 54.255 52.037 0.057 0.000 0.647 59 A CB -0.826 18.188 19.000 0.023 0.000 0.821 59 A HN 0.375 nan 8.150 nan 0.000 0.457 60 D N -1.926 118.504 120.400 0.050 0.000 2.087 60 D HA -0.174 4.466 4.640 -0.000 0.000 0.192 60 D C 1.751 178.092 176.300 0.069 0.000 0.993 60 D CA 1.792 55.819 54.000 0.044 0.000 0.828 60 D CB -0.602 40.233 40.800 0.059 0.000 0.968 60 D HN 0.639 nan 8.370 nan 0.000 0.448 61 Y N 0.631 120.927 120.300 -0.008 0.000 2.181 61 Y HA -0.165 4.385 4.550 -0.000 0.000 0.288 61 Y C 2.126 178.026 175.900 0.000 0.000 1.146 61 Y CA 1.046 59.143 58.100 -0.005 0.000 1.164 61 Y CB -0.266 38.190 38.460 -0.007 0.000 0.982 61 Y HN -0.112 nan 8.280 nan 0.000 0.515 62 L N 0.848 122.144 121.223 0.122 0.000 2.017 62 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 62 L C 2.576 179.437 176.870 -0.016 0.000 1.073 62 L CA 1.829 56.705 54.840 0.061 0.000 0.745 62 L CB -0.912 41.215 42.059 0.113 0.000 0.894 62 L HN 0.138 nan 8.230 nan 0.000 0.432 63 K N -0.484 119.877 120.400 -0.064 0.000 2.009 63 K HA -0.253 4.067 4.320 -0.000 0.000 0.210 63 K C 2.374 178.963 176.600 -0.017 0.000 1.049 63 K CA 1.729 57.959 56.287 -0.096 0.000 0.929 63 K CB -0.114 32.271 32.500 -0.192 0.000 0.714 63 K HN 0.131 nan 8.250 nan 0.000 0.440 64 R N 0.647 121.100 120.500 -0.078 0.000 2.115 64 R HA -0.162 4.178 4.340 -0.000 0.000 0.239 64 R C 2.263 178.500 176.300 -0.105 0.000 1.133 64 R CA 1.952 57.994 56.100 -0.098 0.000 0.935 64 R CB -0.025 30.178 30.300 -0.162 0.000 0.853 64 R HN 0.040 nan 8.270 nan 0.000 0.433 65 K N 0.331 120.612 120.400 -0.198 0.000 2.097 65 K HA -0.125 4.195 4.320 -0.000 0.000 0.206 65 K C 2.100 178.681 176.600 -0.031 0.000 1.049 65 K CA 1.310 57.500 56.287 -0.162 0.000 0.933 65 K CB -0.284 32.071 32.500 -0.243 0.000 0.717 65 K HN 0.356 nan 8.250 nan 0.000 0.442 66 I N 1.299 121.888 120.570 0.031 0.000 2.163 66 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 66 I C 1.831 177.998 176.117 0.084 0.000 1.081 66 I CA 1.320 62.680 61.300 0.100 0.000 1.353 66 I CB -0.347 37.784 38.000 0.219 0.000 1.054 66 I HN 0.128 nan 8.210 nan 0.000 0.407 67 D N 0.482 120.943 120.400 0.102 0.000 2.218 67 D HA -0.128 4.512 4.640 -0.000 0.000 0.204 67 D C 2.055 178.370 176.300 0.026 0.000 0.976 67 D CA 1.482 55.524 54.000 0.071 0.000 0.853 67 D CB -0.041 40.815 40.800 0.094 0.000 0.939 67 D HN 0.382 nan 8.370 nan 0.000 0.481 68 T N 1.297 115.858 114.554 0.011 0.000 2.569 68 T HA -0.168 4.182 4.350 -0.000 0.000 0.263 68 T C 2.164 176.871 174.700 0.012 0.000 1.074 68 T CA 1.734 63.835 62.100 0.002 0.000 1.176 68 T CB -0.489 68.369 68.868 -0.015 0.000 0.863 68 T HN 0.184 nan 8.240 nan 0.000 0.410 69 A N 1.981 124.813 122.820 0.021 0.000 1.915 69 A HA -0.170 4.150 4.320 -0.000 0.000 0.220 69 A C 2.308 179.902 177.584 0.017 0.000 1.198 69 A CA 2.361 54.416 52.037 0.032 0.000 0.647 69 A CB -1.022 18.007 19.000 0.048 0.000 0.825 69 A HN 0.615 nan 8.150 nan 0.000 0.456 70 L N -0.797 120.426 121.223 -0.000 0.000 2.217 70 L HA 0.017 4.357 4.340 -0.000 0.000 0.211 70 L C 2.207 179.055 176.870 -0.037 0.000 1.107 70 L CA 1.607 56.426 54.840 -0.036 0.000 0.783 70 L CB -1.336 40.691 42.059 -0.053 0.000 0.919 70 L HN 0.302 nan 8.230 nan 0.000 0.442 71 V N -1.712 118.193 119.914 -0.015 0.000 2.535 71 V HA 0.021 4.141 4.120 -0.000 0.000 0.246 71 V C 2.265 178.358 176.094 -0.003 0.000 1.045 71 V CA 1.280 63.573 62.300 -0.012 0.000 1.058 71 V CB -0.756 31.065 31.823 -0.004 0.000 0.689 71 V HN 0.445 nan 8.190 nan 0.000 0.461 72 I N 0.353 120.927 120.570 0.008 0.000 2.928 72 I HA 0.051 4.221 4.170 -0.000 0.000 0.266 72 I C 1.512 177.647 176.117 0.030 0.000 1.234 72 I CA 1.024 62.336 61.300 0.019 0.000 1.483 72 I CB -0.818 37.198 38.000 0.026 0.000 1.097 72 I HN 0.354 nan 8.210 nan 0.000 0.455 73 E N 0.921 121.135 120.200 0.022 0.000 3.170 73 E HA -0.209 4.141 4.350 -0.000 0.000 0.284 73 E C 0.264 176.936 176.600 0.119 0.000 0.967 73 E CA 0.674 57.101 56.400 0.046 0.000 0.919 73 E CB -1.608 28.126 29.700 0.057 0.000 1.469 73 E HN 0.760 nan 8.360 nan 0.000 0.444 74 S N -1.307 114.442 115.700 0.081 0.000 2.810 74 S HA 0.701 5.171 4.470 -0.000 0.000 0.315 74 S C 0.086 174.731 174.600 0.075 0.000 1.138 74 S CA -0.821 57.428 58.200 0.082 0.000 0.889 74 S CB 2.178 65.414 63.200 0.060 0.000 1.236 74 S HN 0.029 nan 8.310 nan 0.000 0.548 75 S N 0.924 116.668 115.700 0.074 0.000 2.632 75 S HA 0.638 5.108 4.470 -0.000 0.000 0.271 75 S C -0.478 174.176 174.600 0.091 0.000 1.260 75 S CA -0.761 57.492 58.200 0.087 0.000 1.010 75 S CB 0.909 64.162 63.200 0.089 0.000 0.965 75 S HN 0.678 nan 8.310 nan 0.000 0.534 76 S N 1.630 117.397 115.700 0.111 0.000 2.279 76 S HA 0.293 4.763 4.470 -0.000 0.000 0.176 76 S C -0.998 173.690 174.600 0.147 0.000 1.554 76 S CA -0.570 57.692 58.200 0.104 0.000 1.242 76 S CB -0.091 63.139 63.200 0.051 0.000 1.163 76 S HN 0.581 nan 8.310 nan 0.000 0.449 77 F N 4.112 124.079 119.950 0.029 0.000 2.445 77 F HA 0.564 5.091 4.527 0.000 0.000 0.359 77 F C 0.566 176.387 175.800 0.035 0.000 1.101 77 F CA 0.186 58.204 58.000 0.030 0.000 1.177 77 F CB 0.395 39.394 39.000 -0.003 0.000 1.110 77 F HN 0.491 nan 8.300 nan 0.000 0.522 78 S N 2.936 118.428 115.700 -0.348 0.000 2.596 78 S HA 0.675 5.145 4.470 -0.000 0.000 0.270 78 S C -0.861 173.603 174.600 -0.227 0.000 1.155 78 S CA -1.015 57.080 58.200 -0.176 0.000 0.827 78 S CB 1.283 64.480 63.200 -0.006 0.000 1.130 78 S HN 0.495 nan 8.310 nan 0.000 0.467 82 Q N 0.999 120.567 119.800 -0.386 0.000 2.311 82 Q HA 0.578 4.918 4.340 -0.000 0.000 0.272 82 Q C 0.782 176.578 176.000 -0.341 0.000 1.012 82 Q CA 0.947 56.332 55.803 -0.697 0.000 0.891 82 Q CB 0.116 28.311 28.738 -0.905 0.000 1.201 82 Q HN 0.588 nan 8.270 nan 0.000 0.391 83 K N 0.822 121.059 120.400 -0.272 0.000 2.448 83 K HA 0.238 4.558 4.320 -0.000 0.000 0.220 83 K C -1.233 175.299 176.600 -0.112 0.000 1.259 83 K CA 0.141 56.342 56.287 -0.143 0.000 0.810 83 K CB -0.179 32.271 32.500 -0.084 0.000 1.540 83 K HN 0.698 nan 8.250 nan 0.000 0.434 87 L N 1.455 122.571 121.223 -0.178 0.000 2.319 87 L HA 0.756 5.096 4.340 -0.000 0.000 0.280 87 L C -0.827 175.958 176.870 -0.142 0.000 1.099 87 L CA -1.287 53.402 54.840 -0.253 0.000 0.828 87 L CB -0.987 40.766 42.059 -0.510 0.000 1.150 87 L HN 0.789 nan 8.230 nan 0.000 0.442 104 Q N 3.336 123.115 119.800 -0.036 0.000 2.320 104 Q HA 0.403 4.743 4.340 -0.000 0.000 0.268 104 Q C -1.385 174.586 176.000 -0.048 0.000 1.023 104 Q CA -1.097 54.689 55.803 -0.028 0.000 0.744 104 Q CB 1.651 30.355 28.738 -0.056 0.000 1.246 104 Q HN 0.713 nan 8.270 nan 0.000 0.462 105 N N 2.043 120.731 118.700 -0.019 0.000 2.518 105 N HA 0.415 5.155 4.740 -0.000 0.000 0.283 105 N C -1.161 174.314 175.510 -0.060 0.000 1.119 105 N CA -0.426 52.542 53.050 -0.138 0.000 0.983 105 N CB 1.158 39.484 38.487 -0.269 0.000 1.139 105 N HN 0.407 nan 8.380 nan 0.000 0.465 106 L N 0.409 121.525 121.223 -0.179 0.000 2.346 106 L HA 0.500 4.840 4.340 -0.000 0.000 0.276 106 L C -0.370 176.461 176.870 -0.066 0.000 1.006 106 L CA -0.400 54.409 54.840 -0.050 0.000 0.817 106 L CB 1.487 43.560 42.059 0.023 0.000 1.272 106 L HN 0.538 nan 8.230 nan 0.000 0.421 107 E N 3.524 123.790 120.200 0.111 0.000 2.224 107 E HA 0.628 4.978 4.350 -0.000 0.000 0.265 107 E C -1.895 174.800 176.600 0.158 0.000 0.878 107 E CA -0.738 55.788 56.400 0.210 0.000 0.759 107 E CB 1.911 31.856 29.700 0.409 0.000 1.164 107 E HN 0.511 nan 8.360 nan 0.000 0.414 108 V N 5.728 125.724 119.914 0.137 0.000 2.487 108 V HA 0.481 4.601 4.120 -0.000 0.000 0.298 108 V C -0.498 175.667 176.094 0.117 0.000 1.028 108 V CA -0.700 61.669 62.300 0.115 0.000 0.860 108 V CB 1.320 33.193 31.823 0.083 0.000 0.991 108 V HN 0.585 nan 8.190 nan 0.000 0.427 109 I N 7.212 127.854 120.570 0.119 0.000 2.447 109 I HA 0.466 4.636 4.170 -0.000 0.000 0.287 109 I C -2.376 173.811 176.117 0.116 0.000 1.023 109 I CA -1.986 59.383 61.300 0.116 0.000 1.083 109 I CB 2.433 40.503 38.000 0.117 0.000 1.245 109 I HN 0.412 nan 8.210 nan 0.000 0.434 110 P HA 0.172 nan 4.420 nan 0.000 0.269 110 P C -0.753 176.646 177.300 0.165 0.000 1.215 110 P CA 0.054 63.219 63.100 0.109 0.000 0.780 110 P CB 0.835 32.589 31.700 0.089 0.000 0.898 111 I N 2.653 123.308 120.570 0.141 0.000 2.464 111 I HA 0.171 4.341 4.170 -0.000 0.000 0.277 111 I C 0.228 176.437 176.117 0.153 0.000 1.040 111 I CA -0.748 60.664 61.300 0.187 0.000 1.153 111 I CB -0.003 38.117 38.000 0.201 0.000 1.274 111 I HN 0.325 nan 8.210 nan 0.000 0.469 112 H N 3.248 122.339 119.070 0.035 0.000 3.091 112 H HA 0.161 4.717 4.556 0.000 0.000 0.289 112 H C 0.709 176.050 175.328 0.022 0.000 0.995 112 H CA 0.433 56.491 56.048 0.017 0.000 1.461 112 H CB 0.401 30.172 29.762 0.015 0.000 1.510 112 H HN 0.452 nan 8.280 nan 0.000 0.546 113 S N 2.215 117.964 115.700 0.082 0.000 2.617 113 S HA -0.027 4.443 4.470 -0.000 0.000 0.259 113 S C 1.589 176.228 174.600 0.065 0.000 1.301 113 S CA -0.828 57.408 58.200 0.060 0.000 0.984 113 S CB 0.740 63.942 63.200 0.004 0.000 0.954 113 S HN 0.750 nan 8.310 nan 0.000 0.572 114 E N 1.017 121.246 120.200 0.048 0.000 2.114 114 E HA -0.287 4.063 4.350 -0.000 0.000 0.199 114 E C 1.556 178.177 176.600 0.034 0.000 1.008 114 E CA 1.941 58.365 56.400 0.039 0.000 0.810 114 E CB -0.333 29.384 29.700 0.029 0.000 0.739 114 E HN 0.751 nan 8.360 nan 0.000 0.456 115 D N -1.731 118.683 120.400 0.024 0.000 2.144 115 D HA -0.090 4.550 4.640 -0.000 0.000 0.199 115 D C 1.474 177.791 176.300 0.030 0.000 0.984 115 D CA 1.467 55.478 54.000 0.018 0.000 0.834 115 D CB -0.181 40.620 40.800 0.002 0.000 0.955 115 D HN 0.315 nan 8.370 nan 0.000 0.465 116 G N -0.792 108.035 108.800 0.046 0.000 2.545 116 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.195 116 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.195 116 G C 0.524 175.432 174.900 0.013 0.000 1.009 116 G CA 0.088 45.239 45.100 0.085 0.000 0.703 116 G HN 0.748 nan 8.290 nan 0.000 0.479 117 T N 0.264 114.793 114.554 -0.043 0.000 2.918 117 T HA 0.630 4.980 4.350 -0.000 0.000 0.302 117 T C 0.474 175.078 174.700 -0.160 0.000 1.045 117 T CA -0.270 61.763 62.100 -0.111 0.000 1.114 117 T CB 1.696 70.515 68.868 -0.083 0.000 0.965 117 T HN 0.468 nan 8.240 nan 0.000 0.540 118 I N 2.370 122.806 120.570 -0.223 0.000 2.301 118 I HA 0.224 4.394 4.170 -0.000 0.000 0.292 118 I C 1.420 177.421 176.117 -0.195 0.000 1.046 118 I CA -0.222 60.943 61.300 -0.225 0.000 1.282 118 I CB 0.911 38.755 38.000 -0.260 0.000 1.409 118 I HN 0.901 nan 8.210 nan 0.000 0.484 119 E N 5.115 125.169 120.200 -0.244 0.000 2.307 119 E HA 0.058 4.408 4.350 -0.000 0.000 0.195 119 E C 0.034 176.298 176.600 -0.560 0.000 0.975 119 E CA 0.377 56.522 56.400 -0.425 0.000 0.878 119 E CB 0.532 29.914 29.700 -0.531 0.000 0.845 119 E HN 0.563 nan 8.360 nan 0.000 0.488 120 H N -0.506 118.549 119.070 -0.026 0.000 2.865 120 H HA 0.412 4.968 4.556 -0.000 0.000 0.372 120 H C -0.600 174.734 175.328 0.010 0.000 1.173 120 H CA -0.714 55.330 56.048 -0.006 0.000 1.147 120 H CB 1.721 31.492 29.762 0.016 0.000 1.805 120 H HN -0.018 nan 8.280 nan 0.000 0.553 121 V N -1.532 118.483 119.914 0.168 0.000 2.876 121 V HA 0.452 4.572 4.120 -0.000 0.000 0.312 121 V C 0.129 176.303 176.094 0.134 0.000 1.085 121 V CA -0.927 61.451 62.300 0.131 0.000 0.945 121 V CB 1.515 33.398 31.823 0.100 0.000 1.017 121 V HN 0.852 nan 8.190 nan 0.000 0.428 122 C N 5.620 124.997 119.300 0.128 0.000 2.388 122 C HA 0.720 5.180 4.460 -0.000 0.000 0.362 122 C C -0.318 174.755 174.990 0.138 0.000 1.266 122 C CA -0.355 58.741 59.018 0.130 0.000 2.028 122 C CB -0.125 27.694 27.740 0.132 0.000 2.440 122 C HN 0.868 nan 8.230 nan 0.000 0.547 123 L N 5.411 126.722 121.223 0.147 0.000 2.341 123 L HA 0.509 4.849 4.340 -0.000 0.000 0.278 123 L C -0.506 176.431 176.870 0.111 0.000 1.005 123 L CA -0.106 54.814 54.840 0.134 0.000 0.818 123 L CB 1.278 43.429 42.059 0.154 0.000 1.259 123 L HN 0.775 nan 8.230 nan 0.000 0.418 124 C N 3.462 122.805 119.300 0.071 0.000 2.397 124 C HA 0.678 5.138 4.460 -0.000 0.000 0.325 124 C C 0.252 175.117 174.990 -0.208 0.000 1.201 124 C CA -0.822 58.174 59.018 -0.038 0.000 1.377 124 C CB 1.839 29.588 27.740 0.014 0.000 2.038 124 C HN 0.500 nan 8.230 nan 0.000 0.457 125 V N 3.624 123.321 119.914 -0.361 0.000 2.513 125 V HA 0.568 4.688 4.120 -0.000 0.000 0.299 125 V C -0.946 174.890 176.094 -0.430 0.000 1.035 125 V CA -0.489 61.625 62.300 -0.310 0.000 0.889 125 V CB 1.461 33.102 31.823 -0.302 0.000 0.988 125 V HN 0.817 nan 8.190 nan 0.000 0.440 126 Y N 1.239 121.535 120.300 -0.008 0.000 2.524 126 Y HA 0.597 5.147 4.550 -0.000 0.000 0.344 126 Y C -0.111 175.790 175.900 0.002 0.000 1.012 126 Y CA -1.030 57.081 58.100 0.018 0.000 1.068 126 Y CB 1.638 40.100 38.460 0.004 0.000 1.249 126 Y HN 0.537 nan 8.280 nan 0.000 0.468 127 D N 0.462 120.967 120.400 0.175 0.000 2.268 127 D HA 0.610 5.250 4.640 -0.000 0.000 0.249 127 D C -1.396 174.960 176.300 0.093 0.000 1.008 127 D CA -0.282 53.783 54.000 0.108 0.000 0.939 127 D CB 2.141 43.003 40.800 0.103 0.000 1.170 127 D HN 0.292 nan 8.370 nan 0.000 0.468 128 V N 0.335 120.284 119.914 0.057 0.000 2.851 128 V HA 0.688 4.808 4.120 -0.000 0.000 0.307 128 V C 0.123 176.235 176.094 0.029 0.000 1.129 128 V CA -0.207 62.117 62.300 0.040 0.000 0.932 128 V CB 1.383 33.224 31.823 0.030 0.000 1.024 128 V HN 0.809 nan 8.190 nan 0.000 0.426 129 T N 0.000 114.569 114.554 0.026 0.000 3.816 129 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 129 T CA 0.000 62.112 62.100 0.020 0.000 1.349 129 T CB 0.000 68.880 68.868 0.020 0.000 0.612 129 T HN 0.000 nan 8.240 nan 0.000 0.658