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 3hpk_1_A DATA FIRST_RESID 14 DATA SEQUENCE LGIPTVPGKV TLQKDAQNLI GISIGGGAQY CPCLYIVQVF DNTPAALDGT DATA SEQUENCE VAAGDEITGV NGRSIKGKTK VEVAKMIQEV KGEVTIHYNK LQADPKQLEV DATA SEQUENCE LFNGPGIESV KI 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 14 L HA 0.000 nan 4.340 nan 0.000 0.249 14 L C 0.000 176.874 176.870 0.007 0.000 1.165 14 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 14 L CB 0.000 42.035 42.059 -0.041 0.000 0.961 15 G N 1.740 110.546 108.800 0.010 0.000 2.807 15 G HA2 0.637 4.604 3.960 0.011 0.000 0.316 15 G HA3 0.637 4.604 3.960 0.011 0.000 0.316 15 G C -0.408 174.507 174.900 0.025 0.000 0.900 15 G CA -0.022 45.090 45.100 0.020 0.000 1.499 15 G HN 0.255 nan 8.290 nan 0.000 0.484 16 I N 3.551 124.144 120.570 0.038 0.000 2.418 16 I HA 0.306 4.483 4.170 0.011 0.000 0.287 16 I C -1.877 174.272 176.117 0.054 0.000 1.008 16 I CA -2.177 59.150 61.300 0.045 0.000 1.104 16 I CB 2.522 40.554 38.000 0.053 0.000 1.264 16 I HN 0.258 nan 8.210 nan 0.000 0.438 17 P HA 0.196 nan 4.420 nan 0.000 0.269 17 P C -0.487 176.847 177.300 0.057 0.000 1.215 17 P CA -0.095 63.032 63.100 0.046 0.000 0.780 17 P CB 0.715 32.436 31.700 0.035 0.000 0.898 18 T N -2.223 112.364 114.554 0.055 0.000 2.906 18 T HA 0.651 5.008 4.350 0.011 0.000 0.295 18 T C -0.420 174.308 174.700 0.048 0.000 1.075 18 T CA -0.803 61.335 62.100 0.064 0.000 1.005 18 T CB 1.439 70.352 68.868 0.075 0.000 1.136 18 T HN 0.360 nan 8.240 nan 0.000 0.498 19 V N -1.231 118.716 119.914 0.054 0.000 2.638 19 V HA 0.770 4.896 4.120 0.011 0.000 0.306 19 V C -3.123 172.971 176.094 -0.000 0.000 1.052 19 V CA -2.825 59.492 62.300 0.028 0.000 0.885 19 V CB 1.319 33.162 31.823 0.034 0.000 0.999 19 V HN 0.807 nan 8.190 nan 0.000 0.424 20 P HA 0.629 nan 4.420 nan 0.000 0.275 20 P C 0.140 177.287 177.300 -0.256 0.000 1.228 20 P CA 0.404 63.422 63.100 -0.137 0.000 0.786 20 P CB 1.382 33.026 31.700 -0.094 0.000 0.927 21 G N 1.019 109.448 108.800 -0.618 0.000 2.649 21 G HA2 0.724 4.691 3.960 0.011 0.000 0.290 21 G HA3 0.724 4.691 3.960 0.011 0.000 0.290 21 G C -1.845 172.392 174.900 -1.105 0.000 1.426 21 G CA -0.949 43.657 45.100 -0.823 0.000 0.794 21 G HN 0.620 nan 8.290 nan 0.000 0.483 22 K N -1.707 118.338 120.400 -0.592 0.000 2.551 22 K HA 0.788 5.115 4.320 0.011 0.000 0.269 22 K C -2.084 174.531 176.600 0.024 0.000 0.949 22 K CA -0.984 55.109 56.287 -0.323 0.000 0.849 22 K CB 2.624 34.826 32.500 -0.497 0.000 1.411 22 K HN 0.918 nan 8.250 nan 0.000 0.432 23 V N 1.006 120.965 119.914 0.075 0.000 2.841 23 V HA 0.479 4.606 4.120 0.011 0.000 0.310 23 V C -1.463 174.621 176.094 -0.017 0.000 1.090 23 V CA -0.226 62.108 62.300 0.056 0.000 0.930 23 V CB 2.458 34.339 31.823 0.097 0.000 1.014 23 V HN 0.944 nan 8.190 nan 0.000 0.425 24 T N 8.074 122.615 114.554 -0.021 0.000 2.733 24 T HA 0.600 4.957 4.350 0.011 0.000 0.294 24 T C -0.409 174.285 174.700 -0.010 0.000 0.956 24 T CA -0.059 62.027 62.100 -0.023 0.000 0.987 24 T CB 0.409 69.263 68.868 -0.023 0.000 0.920 24 T HN 0.507 nan 8.240 nan 0.000 0.470 25 L N 3.337 124.555 121.223 -0.008 0.000 2.329 25 L HA 0.457 4.804 4.340 0.011 0.000 0.279 25 L C 0.232 177.099 176.870 -0.004 0.000 1.014 25 L CA -1.291 53.546 54.840 -0.005 0.000 0.814 25 L CB 1.541 43.597 42.059 -0.004 0.000 1.257 25 L HN 0.340 nan 8.230 nan 0.000 0.424 26 Q N 2.784 122.581 119.800 -0.004 0.000 2.327 26 Q HA 0.232 4.579 4.340 0.011 0.000 0.254 26 Q C -0.517 175.480 176.000 -0.005 0.000 0.952 26 Q CA -0.420 55.381 55.803 -0.004 0.000 0.884 26 Q CB 0.996 29.732 28.738 -0.004 0.000 1.224 26 Q HN 0.244 nan 8.270 nan 0.000 0.422 27 K N 2.311 122.708 120.400 -0.006 0.000 2.326 27 K HA 0.055 4.382 4.320 0.011 0.000 0.275 27 K C 0.112 176.706 176.600 -0.010 0.000 1.018 27 K CA -0.216 56.066 56.287 -0.009 0.000 0.962 27 K CB 0.327 32.822 32.500 -0.009 0.000 0.953 27 K HN 0.641 nan 8.250 nan 0.000 0.475 28 D N 0.469 120.861 120.400 -0.013 0.000 2.414 28 D HA 0.099 4.746 4.640 0.011 0.000 0.259 28 D C 0.913 177.204 176.300 -0.016 0.000 1.269 28 D CA -0.259 53.732 54.000 -0.014 0.000 1.028 28 D CB 0.296 41.087 40.800 -0.017 0.000 1.093 28 D HN 0.307 nan 8.370 nan 0.000 0.545 29 A N -0.574 122.237 122.820 -0.016 0.000 2.024 29 A HA -0.218 4.109 4.320 0.011 0.000 0.220 29 A C 1.855 179.428 177.584 -0.019 0.000 1.164 29 A CA 1.545 53.573 52.037 -0.015 0.000 0.643 29 A CB -0.696 18.296 19.000 -0.014 0.000 0.806 29 A HN 0.503 nan 8.150 nan 0.000 0.451 30 Q N -1.215 118.569 119.800 -0.026 0.000 2.246 30 Q HA 0.156 4.502 4.340 0.011 0.000 0.202 30 Q C 0.289 176.269 176.000 -0.034 0.000 0.883 30 Q CA 0.379 56.163 55.803 -0.032 0.000 0.952 30 Q CB 0.011 28.723 28.738 -0.043 0.000 1.078 30 Q HN 0.658 nan 8.270 nan 0.000 0.493 31 N N -0.205 118.478 118.700 -0.027 0.000 2.754 31 N HA -0.183 4.564 4.740 0.011 0.000 0.248 31 N C -1.515 173.976 175.510 -0.031 0.000 1.093 31 N CA 0.427 53.462 53.050 -0.024 0.000 0.699 31 N CB -1.046 37.428 38.487 -0.021 0.000 1.016 31 N HN 0.293 nan 8.380 nan 0.000 0.552 32 L N 0.668 121.869 121.223 -0.037 0.000 2.334 32 L HA 0.478 4.824 4.340 0.011 0.000 0.276 32 L C 1.888 178.741 176.870 -0.028 0.000 1.014 32 L CA -0.851 53.962 54.840 -0.046 0.000 0.815 32 L CB 1.348 43.360 42.059 -0.079 0.000 1.268 32 L HN 0.230 nan 8.230 nan 0.000 0.428 33 I N -1.090 119.470 120.570 -0.017 0.000 3.035 33 I HA 0.364 4.541 4.170 0.011 0.000 0.271 33 I C 1.045 177.172 176.117 0.017 0.000 1.190 33 I CA 0.609 61.908 61.300 -0.001 0.000 1.472 33 I CB 0.271 38.274 38.000 0.004 0.000 1.116 33 I HN 0.807 nan 8.210 nan 0.000 0.443 34 G N 2.901 111.715 108.800 0.023 0.000 2.173 34 G HA2 -0.123 3.844 3.960 0.011 0.000 0.174 34 G HA3 -0.123 3.844 3.960 0.011 0.000 0.174 34 G C -0.055 175.007 174.900 0.269 0.000 1.025 34 G CA 0.100 45.259 45.100 0.098 0.000 0.706 34 G HN 0.709 nan 8.290 nan 0.000 0.499 35 I N -2.806 117.889 120.570 0.207 0.000 2.892 35 I HA 0.902 5.078 4.170 0.011 0.000 0.306 35 I C -0.161 176.121 176.117 0.276 0.000 1.078 35 I CA -1.267 60.175 61.300 0.236 0.000 1.032 35 I CB 2.309 40.355 38.000 0.077 0.000 1.229 35 I HN -0.036 nan 8.210 nan 0.000 0.435 36 S N 4.642 120.506 115.700 0.273 0.000 2.475 36 S HA 0.717 5.194 4.470 0.011 0.000 0.298 36 S C -0.306 174.337 174.600 0.072 0.000 1.119 36 S CA -0.674 57.644 58.200 0.197 0.000 1.085 36 S CB 1.306 64.640 63.200 0.224 0.000 1.028 36 S HN 0.603 nan 8.310 nan 0.000 0.489 37 I N -0.162 120.440 120.570 0.053 0.000 2.569 37 I HA 1.024 5.201 4.170 0.011 0.000 0.296 37 I C 0.300 176.435 176.117 0.030 0.000 1.028 37 I CA -0.596 60.713 61.300 0.014 0.000 1.082 37 I CB 1.720 39.718 38.000 -0.003 0.000 1.264 37 I HN 0.758 nan 8.210 nan 0.000 0.429 38 G N 2.945 111.765 108.800 0.033 0.000 2.564 38 G HA2 0.609 4.576 3.960 0.011 0.000 0.139 38 G HA3 0.609 4.576 3.960 0.011 0.000 0.139 38 G C -0.565 174.424 174.900 0.149 0.000 1.147 38 G CA 0.028 45.171 45.100 0.072 0.000 1.031 38 G HN 1.461 nan 8.290 nan 0.000 0.482 39 G N -1.718 107.194 108.800 0.186 0.000 2.336 39 G HA2 0.641 4.608 3.960 0.011 0.000 0.286 39 G HA3 0.641 4.608 3.960 0.011 0.000 0.286 39 G C 0.251 175.257 174.900 0.177 0.000 1.269 39 G CA 0.589 45.857 45.100 0.281 0.000 0.873 39 G HN 1.865 nan 8.290 nan 0.000 0.494 40 G N -0.809 108.073 108.800 0.137 0.000 2.684 40 G HA2 0.587 4.554 3.960 0.011 0.000 0.255 40 G HA3 0.587 4.554 3.960 0.011 0.000 0.255 40 G C 1.378 176.315 174.900 0.062 0.000 1.219 40 G CA 0.799 45.938 45.100 0.066 0.000 0.901 40 G HN 1.676 nan 8.290 nan 0.000 0.548 41 A N -0.485 122.363 122.820 0.047 0.000 1.930 41 A HA 0.054 4.381 4.320 0.011 0.000 0.217 41 A C 1.569 179.190 177.584 0.063 0.000 1.175 41 A CA 0.926 52.993 52.037 0.050 0.000 0.627 41 A CB -0.416 18.607 19.000 0.039 0.000 0.815 41 A HN 0.692 nan 8.150 nan 0.000 0.443 42 Q N -1.464 118.374 119.800 0.062 0.000 2.454 42 Q HA 0.183 4.530 4.340 0.011 0.000 0.247 42 Q C -0.531 175.542 176.000 0.122 0.000 1.028 42 Q CA -0.443 55.415 55.803 0.092 0.000 0.910 42 Q CB 0.364 29.147 28.738 0.076 0.000 1.276 42 Q HN 0.557 nan 8.270 nan 0.000 0.489 43 Y N 0.584 120.908 120.300 0.040 0.000 2.810 43 Y HA -0.046 4.504 4.550 -0.001 0.000 0.332 43 Y C -0.477 175.461 175.900 0.063 0.000 1.243 43 Y CA 0.326 58.454 58.100 0.046 0.000 1.537 43 Y CB 0.452 38.934 38.460 0.036 0.000 1.265 43 Y HN 0.573 nan 8.280 nan 0.000 0.572 44 C N 9.593 128.555 119.300 -0.563 0.000 2.701 44 C HA 0.406 4.872 4.460 0.011 0.000 0.336 44 C C -1.611 173.022 174.990 -0.595 0.000 1.123 44 C CA -1.463 57.325 59.018 -0.382 0.000 1.326 44 C CB 1.061 28.781 27.740 -0.034 0.000 1.833 44 C HN 0.852 nan 8.230 nan 0.000 0.473 45 P HA 0.160 nan 4.420 nan 0.000 0.245 45 P C 0.099 177.321 177.300 -0.129 0.000 1.212 45 P CA 0.358 63.318 63.100 -0.234 0.000 0.774 45 P CB -0.010 31.673 31.700 -0.028 0.000 0.999 46 C N -0.005 119.238 119.300 -0.096 0.000 2.562 46 C HA 0.665 5.132 4.460 0.011 0.000 0.332 46 C C -0.255 174.593 174.990 -0.237 0.000 1.201 46 C CA -0.652 58.269 59.018 -0.163 0.000 1.803 46 C CB 1.240 28.901 27.740 -0.132 0.000 2.328 46 C HN 0.094 nan 8.230 nan 0.000 0.500 47 L N 1.670 122.613 121.223 -0.467 0.000 2.362 47 L HA 0.674 5.021 4.340 0.011 0.000 0.271 47 L C -1.389 175.065 176.870 -0.694 0.000 1.002 47 L CA -0.106 54.515 54.840 -0.365 0.000 0.818 47 L CB 1.048 42.995 42.059 -0.187 0.000 1.298 47 L HN 0.681 nan 8.230 nan 0.000 0.420 48 Y N 3.849 124.064 120.300 -0.140 0.000 2.499 48 Y HA 0.537 5.095 4.550 0.013 0.000 0.347 48 Y C -0.104 175.618 175.900 -0.297 0.000 0.987 48 Y CA -0.814 57.103 58.100 -0.305 0.000 1.044 48 Y CB 1.597 39.656 38.460 -0.669 0.000 1.245 48 Y HN 0.353 nan 8.280 nan 0.000 0.461 49 I N 2.716 123.190 120.570 -0.160 0.000 2.587 49 I HA -0.024 4.153 4.170 0.011 0.000 0.284 49 I C 0.513 176.495 176.117 -0.225 0.000 1.134 49 I CA 0.346 61.559 61.300 -0.144 0.000 1.410 49 I CB 0.497 38.426 38.000 -0.117 0.000 1.392 49 I HN 0.598 nan 8.210 nan 0.000 0.545 50 V N 5.250 125.088 119.914 -0.126 0.000 3.125 50 V HA 0.068 4.195 4.120 0.011 0.000 0.249 50 V C 0.416 176.472 176.094 -0.063 0.000 1.113 50 V CA 0.798 63.056 62.300 -0.070 0.000 1.106 50 V CB 0.144 31.984 31.823 0.029 0.000 0.768 50 V HN 0.840 nan 8.190 nan 0.000 0.468 51 Q N -0.340 119.392 119.800 -0.113 0.000 2.352 51 Q HA 0.443 4.790 4.340 0.011 0.000 0.270 51 Q C -2.128 173.716 176.000 -0.260 0.000 1.006 51 Q CA -0.286 55.361 55.803 -0.261 0.000 0.880 51 Q CB 2.735 31.187 28.738 -0.477 0.000 1.392 51 Q HN 0.092 nan 8.270 nan 0.000 0.401 52 V N 4.237 123.996 119.914 -0.259 0.000 2.370 52 V HA 0.484 4.611 4.120 0.011 0.000 0.283 52 V C -0.595 175.373 176.094 -0.211 0.000 1.023 52 V CA -0.427 61.790 62.300 -0.139 0.000 0.857 52 V CB 0.739 32.517 31.823 -0.074 0.000 0.985 52 V HN 0.608 nan 8.190 nan 0.000 0.443 53 F N 2.039 121.979 119.950 -0.018 0.000 2.396 53 F HA 0.356 4.889 4.527 0.010 0.000 0.343 53 F C 0.954 176.746 175.800 -0.013 0.000 1.104 53 F CA -0.548 57.445 58.000 -0.012 0.000 1.161 53 F CB 0.578 39.572 39.000 -0.010 0.000 1.146 53 F HN 0.450 nan 8.300 nan 0.000 0.522 54 D N 1.907 122.394 120.400 0.146 0.000 2.506 54 D HA -0.029 4.618 4.640 0.011 0.000 0.234 54 D C 0.521 176.870 176.300 0.081 0.000 1.143 54 D CA 0.828 54.876 54.000 0.081 0.000 0.871 54 D CB 0.119 40.953 40.800 0.057 0.000 1.190 54 D HN 0.648 nan 8.370 nan 0.000 0.459 55 N N -1.432 117.296 118.700 0.048 0.000 2.828 55 N HA -0.195 4.552 4.740 0.011 0.000 0.248 55 N C -0.279 175.249 175.510 0.031 0.000 1.044 55 N CA 1.308 54.377 53.050 0.033 0.000 0.851 55 N CB -1.054 37.450 38.487 0.028 0.000 1.136 55 N HN 0.574 nan 8.380 nan 0.000 0.572 56 T N -3.780 110.801 114.554 0.044 0.000 2.927 56 T HA 0.469 4.826 4.350 0.011 0.000 0.281 56 T C -1.772 172.942 174.700 0.022 0.000 0.998 56 T CA -1.829 60.292 62.100 0.034 0.000 1.019 56 T CB 1.952 70.854 68.868 0.058 0.000 1.061 56 T HN -0.331 nan 8.240 nan 0.000 0.518 57 P HA -0.159 nan 4.420 nan 0.000 0.216 57 P C 1.704 179.006 177.300 0.004 0.000 1.157 57 P CA 1.934 65.037 63.100 0.005 0.000 0.880 57 P CB -0.361 31.340 31.700 0.001 0.000 0.791 58 A N -0.275 122.551 122.820 0.010 0.000 1.883 58 A HA -0.169 4.158 4.320 0.011 0.000 0.217 58 A C 2.351 179.930 177.584 -0.009 0.000 1.186 58 A CA 2.432 54.468 52.037 -0.002 0.000 0.624 58 A CB -1.633 17.374 19.000 0.012 0.000 0.822 58 A HN 0.216 nan 8.150 nan 0.000 0.444 59 A N -0.385 122.440 122.820 0.010 0.000 1.877 59 A HA -0.019 4.308 4.320 0.011 0.000 0.216 59 A C 2.181 179.762 177.584 -0.005 0.000 1.186 59 A CA 1.528 53.566 52.037 0.002 0.000 0.620 59 A CB -0.649 18.363 19.000 0.020 0.000 0.822 59 A HN 0.468 nan 8.150 nan 0.000 0.443 60 L N -0.624 120.600 121.223 0.001 0.000 2.093 60 L HA -0.188 4.159 4.340 0.011 0.000 0.208 60 L C 2.351 179.216 176.870 -0.007 0.000 1.085 60 L CA 1.754 56.593 54.840 -0.002 0.000 0.755 60 L CB -0.588 41.472 42.059 0.001 0.000 0.904 60 L HN 0.523 nan 8.230 nan 0.000 0.435 61 D N -0.204 120.190 120.400 -0.010 0.000 2.097 61 D HA -0.150 4.497 4.640 0.011 0.000 0.195 61 D C 1.746 178.033 176.300 -0.022 0.000 0.989 61 D CA 1.841 55.833 54.000 -0.014 0.000 0.827 61 D CB -0.001 40.789 40.800 -0.017 0.000 0.966 61 D HN 0.316 nan 8.370 nan 0.000 0.456 62 G N -1.755 107.025 108.800 -0.033 0.000 2.176 62 G HA2 -0.338 3.629 3.960 0.011 0.000 0.253 62 G HA3 -0.338 3.629 3.960 0.011 0.000 0.253 62 G C 1.267 176.131 174.900 -0.060 0.000 0.979 62 G CA 1.000 46.077 45.100 -0.039 0.000 0.641 62 G HN 0.400 nan 8.290 nan 0.000 0.530 63 T N 0.078 114.586 114.554 -0.077 0.000 2.701 63 T HA 0.194 4.551 4.350 0.011 0.000 0.263 63 T C 1.695 176.255 174.700 -0.233 0.000 1.040 63 T CA 1.669 63.697 62.100 -0.119 0.000 1.147 63 T CB -0.393 68.418 68.868 -0.096 0.000 0.865 63 T HN 1.441 nan 8.240 nan 0.000 0.426 64 V N -0.360 119.390 119.914 -0.274 0.000 2.904 64 V HA 0.865 4.992 4.120 0.011 0.000 0.305 64 V C -0.314 175.666 176.094 -0.191 0.000 1.067 64 V CA -1.250 60.847 62.300 -0.338 0.000 1.044 64 V CB 0.937 32.556 31.823 -0.340 0.000 1.050 64 V HN 0.456 nan 8.190 nan 0.000 0.475 65 A N 2.255 124.972 122.820 -0.172 0.000 2.587 65 A HA 0.922 5.249 4.320 0.011 0.000 0.293 65 A C 0.021 177.544 177.584 -0.102 0.000 1.087 65 A CA -0.587 51.385 52.037 -0.109 0.000 0.692 65 A CB 1.172 20.125 19.000 -0.078 0.000 1.291 65 A HN 2.393 nan 8.150 nan 0.000 0.407 66 A N -0.288 122.482 122.820 -0.083 0.000 2.567 66 A HA 0.471 4.798 4.320 0.011 0.000 0.240 66 A C 1.589 179.139 177.584 -0.058 0.000 1.053 66 A CA 1.382 53.370 52.037 -0.082 0.000 0.755 66 A CB -0.777 18.203 19.000 -0.035 0.000 0.978 66 A HN 2.848 nan 8.150 nan 0.000 0.507 67 G N 2.056 110.736 108.800 -0.201 0.000 2.232 67 G HA2 -0.181 3.786 3.960 0.011 0.000 0.226 67 G HA3 -0.181 3.786 3.960 0.011 0.000 0.226 67 G C -0.029 174.853 174.900 -0.029 0.000 0.996 67 G CA 0.212 45.225 45.100 -0.144 0.000 0.626 67 G HN 0.814 nan 8.290 nan 0.000 0.509 68 D N 1.343 121.721 120.400 -0.037 0.000 2.414 68 D HA 0.375 5.022 4.640 0.011 0.000 0.242 68 D C 0.515 176.841 176.300 0.043 0.000 1.129 68 D CA 0.155 54.170 54.000 0.025 0.000 0.885 68 D CB 1.019 41.781 40.800 -0.063 0.000 1.198 68 D HN 0.505 nan 8.370 nan 0.000 0.437 69 E N 1.902 122.141 120.200 0.064 0.000 2.259 69 E HA 0.201 4.557 4.350 0.011 0.000 0.281 69 E C -0.430 176.102 176.600 -0.114 0.000 1.037 69 E CA -0.521 55.757 56.400 -0.204 0.000 0.854 69 E CB 0.849 30.416 29.700 -0.223 0.000 1.051 69 E HN 0.429 nan 8.360 nan 0.000 0.409 70 I N 4.605 125.064 120.570 -0.185 0.000 2.371 70 I HA 0.090 4.267 4.170 0.011 0.000 0.290 70 I C 0.765 176.829 176.117 -0.087 0.000 1.028 70 I CA 0.154 61.415 61.300 -0.065 0.000 1.345 70 I CB 0.981 38.950 38.000 -0.050 0.000 1.407 70 I HN 0.686 nan 8.210 nan 0.000 0.501 71 T N 2.248 116.793 114.554 -0.015 0.000 2.955 71 T HA 0.510 4.867 4.350 0.011 0.000 0.251 71 T C 0.523 175.203 174.700 -0.033 0.000 1.002 71 T CA 0.155 62.230 62.100 -0.042 0.000 0.970 71 T CB 0.488 69.333 68.868 -0.038 0.000 1.091 71 T HN 0.736 nan 8.240 nan 0.000 0.495 72 G N 0.095 108.913 108.800 0.029 0.000 2.559 72 G HA2 0.551 4.518 3.960 0.011 0.000 0.291 72 G HA3 0.551 4.518 3.960 0.011 0.000 0.291 72 G C -2.277 172.714 174.900 0.153 0.000 1.424 72 G CA -0.543 44.559 45.100 0.004 0.000 0.786 72 G HN 0.314 nan 8.290 nan 0.000 0.485 73 V N 0.867 120.855 119.914 0.125 0.000 2.668 73 V HA 0.392 4.519 4.120 0.011 0.000 0.304 73 V C -0.370 175.817 176.094 0.154 0.000 1.071 73 V CA -0.975 61.427 62.300 0.169 0.000 0.894 73 V CB 1.626 33.491 31.823 0.070 0.000 1.008 73 V HN 0.865 nan 8.190 nan 0.000 0.425 74 N N 3.619 122.454 118.700 0.226 0.000 2.699 74 N HA -0.206 4.541 4.740 0.011 0.000 0.256 74 N C 1.175 176.759 175.510 0.122 0.000 0.993 74 N CA 1.779 54.932 53.050 0.172 0.000 0.759 74 N CB -0.913 37.620 38.487 0.076 0.000 0.906 74 N HN 1.665 nan 8.380 nan 0.000 0.541 75 G N -1.224 107.650 108.800 0.124 0.000 2.153 75 G HA2 -0.356 3.611 3.960 0.011 0.000 0.252 75 G HA3 -0.356 3.611 3.960 0.011 0.000 0.252 75 G C -0.100 174.701 174.900 -0.164 0.000 0.994 75 G CA 0.448 45.474 45.100 -0.123 0.000 0.698 75 G HN 0.485 nan 8.290 nan 0.000 0.521 76 R N 0.315 120.727 120.500 -0.147 0.000 2.480 76 R HA 0.547 4.894 4.340 0.011 0.000 0.306 76 R C 0.105 176.330 176.300 -0.126 0.000 0.958 76 R CA -0.302 55.733 56.100 -0.107 0.000 0.861 76 R CB 1.606 31.877 30.300 -0.048 0.000 1.171 76 R HN 0.256 nan 8.270 nan 0.000 0.445 77 S N 1.711 117.340 115.700 -0.119 0.000 2.562 77 S HA 0.066 4.543 4.470 0.011 0.000 0.281 77 S C 1.266 175.829 174.600 -0.062 0.000 1.333 77 S CA -0.442 57.699 58.200 -0.099 0.000 1.052 77 S CB 0.270 63.420 63.200 -0.083 0.000 0.884 77 S HN 0.503 nan 8.310 nan 0.000 0.506 78 I N 1.652 122.190 120.570 -0.053 0.000 3.928 78 I HA 0.468 4.645 4.170 0.011 0.000 0.335 78 I C 0.503 176.596 176.117 -0.040 0.000 1.325 78 I CA -0.458 60.819 61.300 -0.039 0.000 1.107 78 I CB -0.509 37.472 38.000 -0.032 0.000 1.014 78 I HN 0.422 nan 8.210 nan 0.000 0.400 79 K N 2.203 122.577 120.400 -0.043 0.000 2.484 79 K HA 0.383 4.710 4.320 0.011 0.000 0.280 79 K C 1.394 177.983 176.600 -0.018 0.000 1.013 79 K CA 1.272 57.537 56.287 -0.037 0.000 1.029 79 K CB -0.036 32.444 32.500 -0.033 0.000 0.902 79 K HN 0.533 nan 8.250 nan 0.000 0.481 80 G N 2.741 111.535 108.800 -0.010 0.000 2.176 80 G HA2 -0.284 3.683 3.960 0.011 0.000 0.253 80 G HA3 -0.284 3.683 3.960 0.011 0.000 0.253 80 G C -0.309 174.597 174.900 0.009 0.000 0.979 80 G CA 0.375 45.482 45.100 0.012 0.000 0.641 80 G HN 0.561 nan 8.290 nan 0.000 0.530 81 K N 1.174 121.570 120.400 -0.007 0.000 2.123 81 K HA 0.595 4.922 4.320 0.011 0.000 0.259 81 K C 0.926 177.522 176.600 -0.007 0.000 0.960 81 K CA 0.016 56.300 56.287 -0.004 0.000 0.872 81 K CB 1.278 33.773 32.500 -0.009 0.000 1.079 81 K HN 0.283 nan 8.250 nan 0.000 0.440 82 T N -1.352 113.203 114.554 0.003 0.000 2.860 82 T HA 0.066 4.423 4.350 0.011 0.000 0.299 82 T C 1.122 175.822 174.700 -0.000 0.000 1.045 82 T CA -0.438 61.665 62.100 0.005 0.000 1.071 82 T CB 0.821 69.698 68.868 0.016 0.000 0.985 82 T HN 0.699 nan 8.240 nan 0.000 0.537 83 K N 0.876 121.277 120.400 0.002 0.000 2.097 83 K HA -0.089 4.237 4.320 0.011 0.000 0.206 83 K C 1.901 178.505 176.600 0.007 0.000 1.049 83 K CA 1.290 57.579 56.287 0.003 0.000 0.933 83 K CB -0.865 31.643 32.500 0.013 0.000 0.717 83 K HN 0.379 nan 8.250 nan 0.000 0.442 84 V N 2.276 122.196 119.914 0.011 0.000 2.295 84 V HA -0.229 3.898 4.120 0.011 0.000 0.246 84 V C 2.235 178.332 176.094 0.006 0.000 1.049 84 V CA 2.094 64.400 62.300 0.010 0.000 1.024 84 V CB -0.562 31.269 31.823 0.012 0.000 0.648 84 V HN 0.392 nan 8.190 nan 0.000 0.447 85 E N -0.119 120.084 120.200 0.006 0.000 2.077 85 E HA -0.182 4.175 4.350 0.011 0.000 0.193 85 E C 2.232 178.833 176.600 0.001 0.000 0.989 85 E CA 1.567 57.969 56.400 0.003 0.000 0.800 85 E CB -0.238 29.464 29.700 0.003 0.000 0.746 85 E HN 0.472 nan 8.360 nan 0.000 0.452 86 V N 1.371 121.284 119.914 -0.001 0.000 2.307 86 V HA -0.268 3.858 4.120 0.011 0.000 0.245 86 V C 2.340 178.435 176.094 0.002 0.000 1.045 86 V CA 1.796 64.095 62.300 -0.002 0.000 1.024 86 V CB -0.783 31.035 31.823 -0.009 0.000 0.651 86 V HN 0.319 nan 8.190 nan 0.000 0.449 87 A N 0.006 122.828 122.820 0.003 0.000 1.883 87 A HA -0.304 4.022 4.320 0.011 0.000 0.217 87 A C 2.350 179.934 177.584 0.001 0.000 1.186 87 A CA 2.391 54.430 52.037 0.003 0.000 0.624 87 A CB -0.580 18.423 19.000 0.005 0.000 0.822 87 A HN 0.528 nan 8.150 nan 0.000 0.444 88 K N -0.997 119.404 120.400 0.001 0.000 2.044 88 K HA -0.210 4.117 4.320 0.011 0.000 0.210 88 K C 2.158 178.759 176.600 0.001 0.000 1.049 88 K CA 1.953 58.240 56.287 0.000 0.000 0.927 88 K CB -0.278 32.223 32.500 0.001 0.000 0.713 88 K HN 0.520 nan 8.250 nan 0.000 0.443 89 M N 0.627 120.228 119.600 0.002 0.000 2.080 89 M HA -0.201 4.286 4.480 0.011 0.000 0.260 89 M C 1.936 178.239 176.300 0.006 0.000 1.068 89 M CA 1.751 57.053 55.300 0.004 0.000 1.109 89 M CB -0.103 32.500 32.600 0.005 0.000 1.342 89 M HN 0.202 nan 8.290 nan 0.000 0.405 90 I N -0.514 120.060 120.570 0.007 0.000 2.252 90 I HA -0.310 3.867 4.170 0.011 0.000 0.245 90 I C 2.541 178.659 176.117 0.002 0.000 1.102 90 I CA 1.389 62.694 61.300 0.007 0.000 1.385 90 I CB -0.569 37.436 38.000 0.009 0.000 1.064 90 I HN 0.472 nan 8.210 nan 0.000 0.414 91 Q N 1.021 120.820 119.800 -0.002 0.000 2.170 91 Q HA -0.238 4.109 4.340 0.011 0.000 0.203 91 Q C 1.789 177.786 176.000 -0.005 0.000 0.976 91 Q CA 1.543 57.342 55.803 -0.006 0.000 0.858 91 Q CB 0.092 28.825 28.738 -0.009 0.000 0.907 91 Q HN 0.534 nan 8.270 nan 0.000 0.433 92 E N -0.544 119.655 120.200 -0.002 0.000 2.435 92 E HA 0.010 4.367 4.350 0.011 0.000 0.195 92 E C -0.328 176.272 176.600 0.001 0.000 1.029 92 E CA -0.094 56.306 56.400 -0.001 0.000 0.865 92 E CB 0.640 30.340 29.700 0.000 0.000 0.833 92 E HN 0.088 nan 8.360 nan 0.000 0.510 93 V N 3.106 123.022 119.914 0.002 0.000 2.455 93 V HA 0.058 4.185 4.120 0.011 0.000 0.273 93 V C 0.275 176.370 176.094 0.001 0.000 1.045 93 V CA -0.198 62.104 62.300 0.004 0.000 0.976 93 V CB 0.770 32.597 31.823 0.008 0.000 0.993 93 V HN 0.025 nan 8.190 nan 0.000 0.475 94 K N 3.105 123.505 120.400 0.000 0.000 2.110 94 K HA 0.600 4.927 4.320 0.011 0.000 0.263 94 K C 1.281 177.880 176.600 -0.002 0.000 0.975 94 K CA 0.200 56.486 56.287 -0.002 0.000 0.895 94 K CB 1.264 33.762 32.500 -0.002 0.000 1.060 94 K HN 0.869 nan 8.250 nan 0.000 0.448 95 G N 1.615 110.413 108.800 -0.003 0.000 2.855 95 G HA2 -0.340 3.627 3.960 0.011 0.000 0.231 95 G HA3 -0.340 3.627 3.960 0.011 0.000 0.231 95 G C 0.120 175.018 174.900 -0.003 0.000 1.242 95 G CA 0.861 45.959 45.100 -0.003 0.000 0.789 95 G HN 0.578 nan 8.290 nan 0.000 0.517 96 E N -1.059 119.140 120.200 -0.001 0.000 2.321 96 E HA 0.568 4.925 4.350 0.011 0.000 0.281 96 E C -1.748 174.853 176.600 0.001 0.000 0.910 96 E CA -0.474 55.926 56.400 -0.001 0.000 0.770 96 E CB 2.366 32.066 29.700 -0.001 0.000 1.225 96 E HN 0.670 nan 8.360 nan 0.000 0.417 97 V N 3.100 123.014 119.914 0.001 0.000 2.760 97 V HA 0.522 4.649 4.120 0.011 0.000 0.309 97 V C -1.102 174.990 176.094 -0.004 0.000 1.077 97 V CA -0.245 62.059 62.300 0.005 0.000 0.910 97 V CB 2.390 34.219 31.823 0.010 0.000 1.008 97 V HN 0.773 nan 8.190 nan 0.000 0.424 98 T N 7.824 122.374 114.554 -0.005 0.000 2.733 98 T HA 0.527 4.884 4.350 0.011 0.000 0.294 98 T C -0.282 174.381 174.700 -0.062 0.000 0.956 98 T CA -0.173 61.891 62.100 -0.061 0.000 0.987 98 T CB 0.323 69.137 68.868 -0.090 0.000 0.920 98 T HN 0.408 nan 8.240 nan 0.000 0.470 99 I N 4.606 125.137 120.570 -0.065 0.000 2.315 99 I HA 0.245 4.422 4.170 0.011 0.000 0.291 99 I C 0.643 176.745 176.117 -0.024 0.000 1.006 99 I CA -0.650 60.662 61.300 0.020 0.000 1.265 99 I CB 0.595 38.634 38.000 0.065 0.000 1.387 99 I HN 0.569 nan 8.210 nan 0.000 0.475 100 H N 7.187 126.290 119.070 0.055 0.000 2.473 100 H HA 0.478 5.042 4.556 0.014 0.000 0.327 100 H C -0.952 174.395 175.328 0.032 0.000 1.105 100 H CA -0.249 55.781 56.048 -0.030 0.000 1.280 100 H CB 1.767 31.485 29.762 -0.073 0.000 1.450 100 H HN 0.561 nan 8.280 nan 0.000 0.492 101 Y N -0.209 120.125 120.300 0.057 0.000 2.597 101 Y HA 0.366 4.922 4.550 0.010 0.000 0.340 101 Y C -1.219 174.683 175.900 0.003 0.000 1.097 101 Y CA -1.402 56.699 58.100 0.002 0.000 1.037 101 Y CB 1.035 39.483 38.460 -0.020 0.000 1.305 101 Y HN 0.335 nan 8.280 nan 0.000 0.463 102 N N 2.324 121.133 118.700 0.182 0.000 2.408 102 N HA 0.245 4.992 4.740 0.011 0.000 0.280 102 N C -1.177 174.491 175.510 0.262 0.000 1.002 102 N CA -0.780 52.360 53.050 0.151 0.000 0.907 102 N CB 1.620 40.153 38.487 0.076 0.000 1.161 102 N HN 0.442 nan 8.380 nan 0.000 0.488 103 K N 2.090 122.658 120.400 0.279 0.000 2.312 103 K HA 0.245 4.571 4.320 0.011 0.000 0.287 103 K C -0.148 176.531 176.600 0.131 0.000 1.062 103 K CA -0.580 55.828 56.287 0.201 0.000 0.934 103 K CB 0.736 33.353 32.500 0.195 0.000 1.027 103 K HN 0.345 nan 8.250 nan 0.000 0.478 104 L N 3.611 124.903 121.223 0.115 0.000 2.319 104 L HA 0.068 4.415 4.340 0.011 0.000 0.280 104 L C 0.896 177.811 176.870 0.075 0.000 1.099 104 L CA 0.271 55.174 54.840 0.104 0.000 0.828 104 L CB 0.725 42.859 42.059 0.125 0.000 1.150 104 L HN 0.275 nan 8.230 nan 0.000 0.442 105 Q N 4.374 124.213 119.800 0.064 0.000 3.181 105 Q HA 0.525 4.872 4.340 0.011 0.000 0.293 105 Q C -0.329 175.695 176.000 0.040 0.000 1.406 105 Q CA -0.067 55.764 55.803 0.048 0.000 1.026 105 Q CB 0.557 29.320 28.738 0.042 0.000 1.630 105 Q HN 0.656 nan 8.270 nan 0.000 0.553 106 A N 0.613 123.456 122.820 0.039 0.000 2.569 106 A HA 0.402 4.729 4.320 0.011 0.000 0.290 106 A C -0.921 176.678 177.584 0.025 0.000 1.136 106 A CA -0.847 51.208 52.037 0.030 0.000 0.710 106 A CB 1.129 20.149 19.000 0.034 0.000 1.303 106 A HN 0.290 nan 8.150 nan 0.000 0.413 107 D N 0.782 121.192 120.400 0.017 0.000 2.479 107 D HA 0.131 4.778 4.640 0.011 0.000 0.257 107 D C -1.486 174.823 176.300 0.016 0.000 1.230 107 D CA -0.999 53.008 54.000 0.012 0.000 0.912 107 D CB 0.848 41.651 40.800 0.005 0.000 1.130 107 D HN 0.084 nan 8.370 nan 0.000 0.515 108 P HA -0.120 nan 4.420 nan 0.000 0.217 108 P C 0.987 178.295 177.300 0.014 0.000 1.150 108 P CA 1.329 64.438 63.100 0.015 0.000 0.832 108 P CB 0.234 31.937 31.700 0.004 0.000 0.787 109 K N -0.422 119.981 120.400 0.006 0.000 2.148 109 K HA -0.119 4.207 4.320 0.011 0.000 0.204 109 K C 2.265 178.866 176.600 0.002 0.000 1.050 109 K CA 1.147 57.435 56.287 0.001 0.000 0.942 109 K CB -0.276 32.222 32.500 -0.004 0.000 0.724 109 K HN 0.241 nan 8.250 nan 0.000 0.446 110 Q N 0.571 120.372 119.800 0.002 0.000 2.172 110 Q HA -0.037 4.310 4.340 0.011 0.000 0.200 110 Q C 2.073 178.073 176.000 0.001 0.000 0.964 110 Q CA 0.813 56.611 55.803 -0.007 0.000 0.855 110 Q CB 0.053 28.784 28.738 -0.012 0.000 0.918 110 Q HN 0.276 nan 8.270 nan 0.000 0.444 111 L N 0.390 121.635 121.223 0.037 0.000 2.056 111 L HA -0.185 4.162 4.340 0.011 0.000 0.207 111 L C 2.207 179.171 176.870 0.158 0.000 1.078 111 L CA 1.157 56.063 54.840 0.111 0.000 0.749 111 L CB -0.258 41.879 42.059 0.130 0.000 0.901 111 L HN 0.235 nan 8.230 nan 0.000 0.433 112 E N -0.357 119.893 120.200 0.084 0.000 2.038 112 E HA -0.238 4.119 4.350 0.011 0.000 0.195 112 E C 2.253 178.883 176.600 0.049 0.000 1.000 112 E CA 1.730 58.168 56.400 0.063 0.000 0.803 112 E CB -0.145 29.563 29.700 0.013 0.000 0.750 112 E HN 0.217 nan 8.360 nan 0.000 0.448 113 V N 1.389 121.309 119.914 0.010 0.000 2.287 113 V HA -0.281 3.846 4.120 0.011 0.000 0.248 113 V C 2.390 178.455 176.094 -0.047 0.000 1.053 113 V CA 1.714 64.004 62.300 -0.018 0.000 1.027 113 V CB -0.498 31.308 31.823 -0.029 0.000 0.646 113 V HN 0.269 nan 8.190 nan 0.000 0.447 114 L N -0.194 120.976 121.223 -0.088 0.000 1.990 114 L HA -0.183 4.164 4.340 0.011 0.000 0.213 114 L C 1.990 178.672 176.870 -0.313 0.000 1.072 114 L CA 2.234 56.926 54.840 -0.246 0.000 0.755 114 L CB -0.650 41.182 42.059 -0.377 0.000 0.889 114 L HN 0.306 nan 8.230 nan 0.000 0.432 115 F N -0.660 119.252 119.950 -0.063 0.000 2.811 115 F HA 0.047 4.580 4.527 0.010 0.000 0.301 115 F C 1.706 177.480 175.800 -0.044 0.000 1.151 115 F CA 0.067 58.035 58.000 -0.055 0.000 1.412 115 F CB -0.493 38.477 39.000 -0.049 0.000 1.113 115 F HN 0.208 nan 8.300 nan 0.000 0.579 116 N N 0.166 118.902 118.700 0.061 0.000 2.412 116 N HA 0.039 4.785 4.740 0.011 0.000 0.184 116 N C 1.236 176.745 175.510 -0.001 0.000 1.101 116 N CA 0.259 53.322 53.050 0.021 0.000 0.881 116 N CB -0.163 38.322 38.487 -0.002 0.000 0.969 116 N HN 0.180 nan 8.380 nan 0.000 0.459 117 G N 1.331 110.114 108.800 -0.028 0.000 2.699 117 G HA2 0.194 4.161 3.960 0.011 0.000 0.246 117 G HA3 0.194 4.161 3.960 0.011 0.000 0.246 117 G C -2.235 172.654 174.900 -0.020 0.000 1.219 117 G CA -0.631 44.444 45.100 -0.043 0.000 0.866 117 G HN 0.057 nan 8.290 nan 0.000 0.572 118 P HA 0.217 nan 4.420 nan 0.000 0.271 118 P C 0.799 178.097 177.300 -0.004 0.000 1.216 118 P CA 1.016 64.111 63.100 -0.008 0.000 0.776 118 P CB 1.071 32.765 31.700 -0.010 0.000 0.881 119 G N 2.188 110.994 108.800 0.010 0.000 2.176 119 G HA2 -0.200 3.767 3.960 0.011 0.000 0.253 119 G HA3 -0.200 3.767 3.960 0.011 0.000 0.253 119 G C 0.224 175.142 174.900 0.030 0.000 0.979 119 G CA -0.430 44.680 45.100 0.017 0.000 0.641 119 G HN 0.513 nan 8.290 nan 0.000 0.530 120 I N 1.889 122.481 120.570 0.038 0.000 2.533 120 I HA 0.202 4.379 4.170 0.011 0.000 0.284 120 I C 0.539 176.698 176.117 0.070 0.000 1.109 120 I CA 0.403 61.745 61.300 0.070 0.000 1.412 120 I CB 0.343 38.401 38.000 0.097 0.000 1.396 120 I HN 0.311 nan 8.210 nan 0.000 0.543 121 E N 5.470 125.716 120.200 0.077 0.000 2.179 121 E HA 0.592 4.948 4.350 0.011 0.000 0.275 121 E C -0.657 175.988 176.600 0.076 0.000 0.945 121 E CA -0.694 55.747 56.400 0.067 0.000 0.792 121 E CB 1.846 31.580 29.700 0.056 0.000 1.125 121 E HN 0.653 nan 8.360 nan 0.000 0.397 122 S N 0.251 115.993 115.700 0.070 0.000 2.547 122 S HA 0.535 5.012 4.470 0.011 0.000 0.270 122 S C -0.944 173.696 174.600 0.067 0.000 1.150 122 S CA -0.954 57.289 58.200 0.073 0.000 0.850 122 S CB 1.322 64.576 63.200 0.089 0.000 1.118 122 S HN 0.216 nan 8.310 nan 0.000 0.461 123 V N 1.767 121.716 119.914 0.058 0.000 2.459 123 V HA 0.539 4.666 4.120 0.011 0.000 0.295 123 V C 0.100 176.229 176.094 0.058 0.000 1.029 123 V CA -0.786 61.541 62.300 0.047 0.000 0.874 123 V CB 1.597 33.436 31.823 0.027 0.000 0.985 123 V HN 0.988 nan 8.190 nan 0.000 0.438 124 K N 4.375 124.801 120.400 0.043 0.000 2.276 124 K HA 0.603 4.930 4.320 0.011 0.000 0.283 124 K C -0.914 175.667 176.600 -0.031 0.000 1.044 124 K CA -0.245 56.050 56.287 0.013 0.000 0.944 124 K CB 0.679 33.114 32.500 -0.108 0.000 1.012 124 K HN 0.670 nan 8.250 nan 0.000 0.472 125 I N 0.000 120.559 120.570 -0.019 0.000 2.984 125 I HA 0.000 4.177 4.170 0.011 0.000 0.288 125 I CA 0.000 61.283 61.300 -0.029 0.000 1.566 125 I CB 0.000 37.996 38.000 -0.006 0.000 1.214 125 I HN 0.000 nan 8.210 nan 0.000 0.494