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 3oh7_1_W DATA FIRST_RESID 1 DATA SEQUENCE MEAKAIARYV RISPRKVRLV VDLIRGKSLE EARNILRYTN KRGAYFVAKV DATA SEQUENCE LESAAANAVN NHDMLEDRLY VKAAYVDEGP ALKRVLPRAR GRADIIKKRT DATA SEQUENCE SHITVILGEK HGK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.278 176.300 -0.037 0.000 1.140 1 M CA 0.000 55.296 55.300 -0.007 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 E N 3.273 123.420 120.200 -0.087 0.000 2.392 2 E HA 0.944 5.294 4.350 0.000 0.000 0.269 2 E C -1.611 174.844 176.600 -0.242 0.000 0.924 2 E CA -1.367 54.955 56.400 -0.131 0.000 0.784 2 E CB 2.411 32.048 29.700 -0.105 0.000 1.292 2 E HN 0.862 nan 8.360 nan 0.000 0.447 3 A N 1.544 124.218 122.820 -0.244 0.000 2.398 3 A HA 0.567 4.887 4.320 0.000 0.000 0.301 3 A C -0.876 176.592 177.584 -0.193 0.000 1.041 3 A CA -0.859 50.987 52.037 -0.317 0.000 0.711 3 A CB 1.358 20.162 19.000 -0.327 0.000 1.240 3 A HN 0.708 nan 8.150 nan 0.000 0.420 4 K N 0.737 121.041 120.400 -0.160 0.000 2.313 4 K HA 0.909 5.229 4.320 0.000 0.000 0.235 4 K C 0.153 176.694 176.600 -0.099 0.000 1.035 4 K CA -0.154 56.057 56.287 -0.127 0.000 0.868 4 K CB 2.139 34.574 32.500 -0.108 0.000 1.232 4 K HN 0.721 nan 8.250 nan 0.000 0.459 5 A N 0.938 123.692 122.820 -0.111 0.000 1.878 5 A HA 0.378 4.698 4.320 0.000 0.000 0.201 5 A C -0.201 177.326 177.584 -0.095 0.000 1.831 5 A CA 0.111 52.094 52.037 -0.090 0.000 1.050 5 A CB -0.355 18.591 19.000 -0.089 0.000 1.063 5 A HN 0.855 nan 8.150 nan 0.000 0.588 6 I N -0.578 119.916 120.570 -0.128 0.000 8.444 6 I HA -0.139 4.031 4.170 0.000 0.000 0.126 6 I C 0.027 176.082 176.117 -0.104 0.000 1.836 6 I CA 0.174 61.398 61.300 -0.127 0.000 2.074 6 I CB -1.622 36.303 38.000 -0.126 0.000 3.795 6 I HN 0.575 nan 8.210 nan 0.000 0.181 7 A N 7.616 130.381 122.820 -0.091 0.000 2.289 7 A HA 0.758 5.078 4.320 0.000 0.000 0.298 7 A C 0.286 177.808 177.584 -0.102 0.000 1.208 7 A CA -0.558 51.435 52.037 -0.073 0.000 0.845 7 A CB 0.762 19.733 19.000 -0.049 0.000 1.125 7 A HN 0.643 nan 8.150 nan 0.000 0.517 8 R N 1.504 121.922 120.500 -0.136 0.000 2.460 8 R HA 0.449 4.789 4.340 0.000 0.000 0.303 8 R C -1.155 175.132 176.300 -0.022 0.000 0.968 8 R CA -0.558 55.353 56.100 -0.314 0.000 0.889 8 R CB 0.752 30.655 30.300 -0.662 0.000 1.123 8 R HN 0.824 nan 8.270 nan 0.000 0.455 9 Y N -0.465 120.070 120.300 0.393 0.000 3.661 9 Y HA -0.267 4.283 4.550 0.000 0.000 0.224 9 Y C 1.098 176.977 175.900 -0.035 0.000 1.342 9 Y CA -0.181 57.990 58.100 0.118 0.000 1.723 9 Y CB -2.216 36.299 38.460 0.093 0.000 1.546 9 Y HN 0.423 nan 8.280 nan 0.000 0.631 10 V N -0.386 119.508 119.914 -0.034 0.000 2.548 10 V HA -0.172 3.948 4.120 0.000 0.000 0.249 10 V C 1.996 177.913 176.094 -0.295 0.000 1.055 10 V CA 2.033 64.170 62.300 -0.271 0.000 1.065 10 V CB -0.211 31.331 31.823 -0.467 0.000 0.681 10 V HN 0.675 nan 8.190 nan 0.000 0.462 11 R N -0.503 119.909 120.500 -0.147 0.000 3.493 11 R HA -0.117 4.223 4.340 0.000 0.000 0.297 11 R C -0.718 175.551 176.300 -0.051 0.000 1.145 11 R CA 0.486 56.544 56.100 -0.070 0.000 0.792 11 R CB -1.614 28.667 30.300 -0.031 0.000 1.368 11 R HN 0.561 nan 8.270 nan 0.000 0.454 12 I N -0.403 120.127 120.570 -0.067 0.000 2.957 12 I HA 0.399 4.569 4.170 0.000 0.000 0.310 12 I C 0.063 176.187 176.117 0.011 0.000 1.063 12 I CA -0.644 60.682 61.300 0.043 0.000 1.033 12 I CB 2.128 40.220 38.000 0.154 0.000 1.230 12 I HN 0.165 nan 8.210 nan 0.000 0.447 13 S N 5.628 121.346 115.700 0.030 0.000 2.523 13 S HA 0.372 4.842 4.470 0.000 0.000 0.275 13 S C -1.814 172.795 174.600 0.015 0.000 1.281 13 S CA -1.193 57.014 58.200 0.011 0.000 1.050 13 S CB 1.223 64.432 63.200 0.015 0.000 0.937 13 S HN 0.455 nan 8.310 nan 0.000 0.492 14 P HA -0.222 nan 4.420 nan 0.000 0.216 14 P C 1.530 178.842 177.300 0.020 0.000 1.167 14 P CA 1.609 64.711 63.100 0.004 0.000 0.933 14 P CB -0.005 31.688 31.700 -0.011 0.000 0.793 15 R N -0.401 120.108 120.500 0.016 0.000 2.140 15 R HA -0.234 4.106 4.340 0.000 0.000 0.250 15 R C 2.239 178.557 176.300 0.029 0.000 1.150 15 R CA 2.160 58.272 56.100 0.020 0.000 0.966 15 R CB -0.424 29.886 30.300 0.016 0.000 0.869 15 R HN 0.184 nan 8.270 nan 0.000 0.445 16 K N -0.671 119.750 120.400 0.034 0.000 2.057 16 K HA -0.100 4.220 4.320 0.000 0.000 0.207 16 K C 1.912 178.548 176.600 0.060 0.000 1.049 16 K CA 1.466 57.781 56.287 0.046 0.000 0.931 16 K CB 0.142 32.674 32.500 0.053 0.000 0.714 16 K HN 0.045 nan 8.250 nan 0.000 0.440 17 V N 0.373 120.327 119.914 0.066 0.000 2.446 17 V HA -0.080 4.040 4.120 0.000 0.000 0.244 17 V C 1.953 178.084 176.094 0.062 0.000 1.039 17 V CA 1.058 63.407 62.300 0.082 0.000 1.045 17 V CB -0.490 31.388 31.823 0.091 0.000 0.681 17 V HN 0.182 nan 8.190 nan 0.000 0.459 18 R N -0.019 120.511 120.500 0.050 0.000 2.140 18 R HA -0.240 4.100 4.340 0.000 0.000 0.250 18 R C 2.224 178.550 176.300 0.043 0.000 1.150 18 R CA 1.742 57.870 56.100 0.047 0.000 0.966 18 R CB -0.748 29.576 30.300 0.041 0.000 0.869 18 R HN 0.301 nan 8.270 nan 0.000 0.445 19 L N 0.110 121.358 121.223 0.041 0.000 2.089 19 L HA -0.200 4.140 4.340 0.000 0.000 0.213 19 L C 2.371 179.264 176.870 0.038 0.000 1.079 19 L CA 1.693 56.555 54.840 0.037 0.000 0.758 19 L CB -0.617 41.464 42.059 0.036 0.000 0.891 19 L HN 0.197 nan 8.230 nan 0.000 0.433 20 V N -2.974 116.966 119.914 0.044 0.000 2.685 20 V HA -0.056 4.064 4.120 0.000 0.000 0.244 20 V C 2.207 178.323 176.094 0.036 0.000 1.054 20 V CA 1.114 63.439 62.300 0.041 0.000 1.076 20 V CB 0.066 31.917 31.823 0.047 0.000 0.725 20 V HN 0.110 nan 8.190 nan 0.000 0.467 21 V N 1.502 121.439 119.914 0.037 0.000 2.324 21 V HA -0.274 3.846 4.120 0.000 0.000 0.250 21 V C 2.495 178.605 176.094 0.027 0.000 1.060 21 V CA 2.693 65.008 62.300 0.025 0.000 1.042 21 V CB -1.066 30.773 31.823 0.026 0.000 0.650 21 V HN 0.586 nan 8.190 nan 0.000 0.450 22 D N -0.293 120.127 120.400 0.034 0.000 2.190 22 D HA -0.151 4.489 4.640 0.000 0.000 0.200 22 D C 1.894 178.212 176.300 0.031 0.000 0.992 22 D CA 0.851 54.872 54.000 0.034 0.000 0.854 22 D CB -0.270 40.550 40.800 0.033 0.000 0.936 22 D HN 0.249 nan 8.370 nan 0.000 0.462 23 L N 0.628 121.869 121.223 0.030 0.000 2.141 23 L HA -0.033 4.307 4.340 0.000 0.000 0.209 23 L C 1.956 178.843 176.870 0.030 0.000 1.094 23 L CA 1.289 56.147 54.840 0.030 0.000 0.763 23 L CB -0.515 41.563 42.059 0.032 0.000 0.908 23 L HN 0.206 nan 8.230 nan 0.000 0.437 24 I N -4.047 116.538 120.570 0.025 0.000 4.082 24 I HA 0.187 4.357 4.170 0.000 0.000 0.337 24 I C 1.122 177.252 176.117 0.021 0.000 1.352 24 I CA -0.432 60.881 61.300 0.022 0.000 1.097 24 I CB -0.118 37.888 38.000 0.011 0.000 1.048 24 I HN -0.070 nan 8.210 nan 0.000 0.393 25 R N 2.813 123.326 120.500 0.022 0.000 2.457 25 R HA 0.233 4.573 4.340 0.000 0.000 0.335 25 R C 0.858 177.184 176.300 0.043 0.000 1.003 25 R CA 1.273 57.386 56.100 0.021 0.000 1.003 25 R CB -0.316 30.002 30.300 0.030 0.000 0.950 25 R HN 0.657 nan 8.270 nan 0.000 0.428 26 G N 3.486 112.315 108.800 0.049 0.000 2.140 26 G HA2 -0.226 3.734 3.960 0.000 0.000 0.211 26 G HA3 -0.226 3.734 3.960 0.000 0.000 0.211 26 G C -0.473 174.528 174.900 0.167 0.000 1.013 26 G CA -0.124 45.054 45.100 0.129 0.000 0.705 26 G HN 0.563 nan 8.290 nan 0.000 0.508 27 K N 0.394 120.871 120.400 0.129 0.000 2.185 27 K HA 0.682 5.002 4.320 0.000 0.000 0.240 27 K C 0.906 177.601 176.600 0.158 0.000 0.983 27 K CA -0.116 56.242 56.287 0.119 0.000 0.873 27 K CB 1.489 34.032 32.500 0.072 0.000 1.118 27 K HN 0.567 nan 8.250 nan 0.000 0.441 28 S N 0.565 116.340 115.700 0.124 0.000 2.568 28 S HA -0.051 4.419 4.470 0.000 0.000 0.282 28 S C 1.227 175.881 174.600 0.090 0.000 1.338 28 S CA -0.591 57.683 58.200 0.123 0.000 1.045 28 S CB 0.412 63.657 63.200 0.076 0.000 0.873 28 S HN 0.642 nan 8.310 nan 0.000 0.516 29 L N 1.743 123.016 121.223 0.083 0.000 2.089 29 L HA -0.136 4.204 4.340 0.000 0.000 0.213 29 L C 2.332 179.223 176.870 0.035 0.000 1.079 29 L CA 2.252 57.118 54.840 0.043 0.000 0.758 29 L CB -1.329 40.749 42.059 0.030 0.000 0.891 29 L HN 1.020 nan 8.230 nan 0.000 0.433 30 E N -0.455 119.769 120.200 0.040 0.000 2.000 30 E HA -0.309 4.041 4.350 0.000 0.000 0.199 30 E C 2.117 178.740 176.600 0.040 0.000 1.011 30 E CA 1.638 58.060 56.400 0.036 0.000 0.836 30 E CB -0.269 29.453 29.700 0.036 0.000 0.778 30 E HN 0.632 nan 8.360 nan 0.000 0.462 31 E N -0.182 120.045 120.200 0.045 0.000 2.086 31 E HA -0.332 4.018 4.350 0.000 0.000 0.205 31 E C 1.923 178.550 176.600 0.044 0.000 1.027 31 E CA 1.440 57.867 56.400 0.046 0.000 0.830 31 E CB -0.228 29.501 29.700 0.048 0.000 0.751 31 E HN 0.360 nan 8.360 nan 0.000 0.456 32 A N 1.086 123.930 122.820 0.040 0.000 1.884 32 A HA -0.315 4.005 4.320 0.000 0.000 0.219 32 A C 2.102 179.699 177.584 0.022 0.000 1.197 32 A CA 2.335 54.388 52.037 0.028 0.000 0.637 32 A CB -0.702 18.308 19.000 0.016 0.000 0.827 32 A HN 0.262 nan 8.150 nan 0.000 0.450 33 R N -0.530 119.980 120.500 0.018 0.000 2.062 33 R HA -0.111 4.229 4.340 0.000 0.000 0.231 33 R C 2.171 178.486 176.300 0.026 0.000 1.136 33 R CA 1.506 57.610 56.100 0.007 0.000 0.948 33 R CB -0.704 29.597 30.300 0.002 0.000 0.845 33 R HN 0.704 nan 8.270 nan 0.000 0.430 34 N N 0.773 119.507 118.700 0.057 0.000 2.036 34 N HA -0.232 4.508 4.740 0.000 0.000 0.199 34 N C 1.915 177.509 175.510 0.140 0.000 1.036 34 N CA 1.751 54.870 53.050 0.115 0.000 0.870 34 N CB -0.270 38.276 38.487 0.099 0.000 1.055 34 N HN 0.112 nan 8.380 nan 0.000 0.436 35 I N 0.991 121.616 120.570 0.092 0.000 2.068 35 I HA -0.341 3.829 4.170 0.000 0.000 0.238 35 I C 2.146 178.309 176.117 0.077 0.000 1.046 35 I CA 1.366 62.718 61.300 0.087 0.000 1.306 35 I CB -0.446 37.588 38.000 0.056 0.000 1.023 35 I HN 0.175 nan 8.210 nan 0.000 0.399 36 L N 0.050 121.293 121.223 0.035 0.000 2.013 36 L HA -0.262 4.078 4.340 0.000 0.000 0.212 36 L C 2.684 179.533 176.870 -0.035 0.000 1.073 36 L CA 1.448 56.290 54.840 0.003 0.000 0.753 36 L CB -0.645 41.403 42.059 -0.018 0.000 0.890 36 L HN 0.197 nan 8.230 nan 0.000 0.432 37 R N 0.067 120.528 120.500 -0.066 0.000 2.159 37 R HA -0.246 4.094 4.340 0.000 0.000 0.252 37 R C 0.908 176.958 176.300 -0.417 0.000 1.144 37 R CA 2.006 57.955 56.100 -0.252 0.000 0.961 37 R CB -0.435 29.711 30.300 -0.257 0.000 0.877 37 R HN 0.407 nan 8.270 nan 0.000 0.444 38 Y N -0.608 119.694 120.300 0.003 0.000 2.774 38 Y HA 0.339 4.889 4.550 0.000 0.000 0.305 38 Y C -0.502 175.401 175.900 0.005 0.000 1.067 38 Y CA -0.422 57.681 58.100 0.004 0.000 1.304 38 Y CB 0.769 39.231 38.460 0.004 0.000 1.209 38 Y HN -0.132 nan 8.280 nan 0.000 0.543 39 T N 0.831 115.432 114.554 0.080 0.000 2.743 39 T HA 0.063 4.413 4.350 0.000 0.000 0.292 39 T C 0.019 174.741 174.700 0.037 0.000 0.972 39 T CA -0.658 61.478 62.100 0.060 0.000 0.967 39 T CB 0.281 69.174 68.868 0.042 0.000 0.926 39 T HN 0.140 nan 8.240 nan 0.000 0.459 40 N N 4.686 123.411 118.700 0.042 0.000 2.549 40 N HA 0.103 4.843 4.740 0.000 0.000 0.267 40 N C -0.767 174.754 175.510 0.018 0.000 1.182 40 N CA 0.069 53.136 53.050 0.027 0.000 1.019 40 N CB -0.201 38.305 38.487 0.032 0.000 1.380 40 N HN 0.383 nan 8.380 nan 0.000 0.505 41 K N 1.645 122.051 120.400 0.010 0.000 2.583 41 K HA 0.067 4.387 4.320 0.000 0.000 0.260 41 K C 0.467 177.066 176.600 -0.001 0.000 0.931 41 K CA -0.548 55.747 56.287 0.013 0.000 0.849 41 K CB 1.357 33.873 32.500 0.028 0.000 1.347 41 K HN 0.323 nan 8.250 nan 0.000 0.425 42 R N 1.186 121.682 120.500 -0.005 0.000 2.117 42 R HA -0.139 4.201 4.340 0.000 0.000 0.243 42 R C 1.610 177.896 176.300 -0.022 0.000 1.143 42 R CA 2.537 58.611 56.100 -0.043 0.000 0.968 42 R CB -0.362 29.935 30.300 -0.005 0.000 0.863 42 R HN 0.825 nan 8.270 nan 0.000 0.444 43 G N -0.257 108.587 108.800 0.074 0.000 2.432 43 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 43 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 43 G C 1.461 176.427 174.900 0.110 0.000 1.135 43 G CA 0.690 45.886 45.100 0.160 0.000 0.767 43 G HN 0.499 nan 8.290 nan 0.000 0.550 44 A N 0.779 123.627 122.820 0.047 0.000 1.863 44 A HA -0.240 4.080 4.320 0.000 0.000 0.218 44 A C 2.037 179.626 177.584 0.008 0.000 1.233 44 A CA 2.058 54.108 52.037 0.021 0.000 0.655 44 A CB -1.260 17.741 19.000 0.002 0.000 0.839 44 A HN 0.543 nan 8.150 nan 0.000 0.454 45 Y N -0.377 119.813 120.300 -0.183 0.000 1.875 45 Y HA -0.392 4.158 4.550 0.000 0.000 0.228 45 Y C 2.083 177.889 175.900 -0.157 0.000 1.151 45 Y CA 2.656 60.600 58.100 -0.260 0.000 1.033 45 Y CB -1.082 37.061 38.460 -0.529 0.000 0.862 45 Y HN 0.318 nan 8.280 nan 0.000 0.518 46 F N -0.516 119.559 119.950 0.207 0.000 2.032 46 F HA -0.348 4.179 4.527 0.000 0.000 0.297 46 F C 2.540 178.304 175.800 -0.060 0.000 1.125 46 F CA 1.807 59.844 58.000 0.062 0.000 1.202 46 F CB -1.754 37.328 39.000 0.137 0.000 0.958 46 F HN 0.023 nan 8.300 nan 0.000 0.491 47 V N 0.152 120.169 119.914 0.171 0.000 2.231 47 V HA -0.375 3.745 4.120 0.000 0.000 0.248 47 V C 2.620 178.706 176.094 -0.012 0.000 1.054 47 V CA 2.135 64.472 62.300 0.063 0.000 1.015 47 V CB -1.535 30.317 31.823 0.049 0.000 0.638 47 V HN 0.453 nan 8.190 nan 0.000 0.444 48 A N -0.102 122.692 122.820 -0.044 0.000 1.870 48 A HA -0.410 3.910 4.320 0.000 0.000 0.219 48 A C 2.295 179.810 177.584 -0.116 0.000 1.224 48 A CA 2.971 54.958 52.037 -0.084 0.000 0.650 48 A CB -0.854 18.080 19.000 -0.110 0.000 0.836 48 A HN 0.586 nan 8.150 nan 0.000 0.454 49 K N -0.561 119.721 120.400 -0.196 0.000 2.097 49 K HA -0.215 4.105 4.320 0.000 0.000 0.214 49 K C 1.861 178.403 176.600 -0.097 0.000 1.052 49 K CA 2.438 58.605 56.287 -0.199 0.000 0.932 49 K CB -0.463 31.842 32.500 -0.325 0.000 0.716 49 K HN 0.574 nan 8.250 nan 0.000 0.455 50 V N 0.155 120.033 119.914 -0.059 0.000 2.719 50 V HA -0.103 4.017 4.120 0.000 0.000 0.252 50 V C 1.974 178.030 176.094 -0.063 0.000 1.065 50 V CA 1.153 63.423 62.300 -0.051 0.000 1.086 50 V CB -0.262 31.535 31.823 -0.043 0.000 0.700 50 V HN 0.416 nan 8.190 nan 0.000 0.467 51 L N -0.038 121.146 121.223 -0.064 0.000 1.990 51 L HA -0.214 4.126 4.340 0.000 0.000 0.213 51 L C 2.778 179.614 176.870 -0.057 0.000 1.072 51 L CA 2.687 57.490 54.840 -0.063 0.000 0.755 51 L CB -0.378 41.648 42.059 -0.055 0.000 0.889 51 L HN 0.410 nan 8.230 nan 0.000 0.432 52 E N -0.277 119.888 120.200 -0.059 0.000 2.033 52 E HA -0.256 4.094 4.350 0.000 0.000 0.199 52 E C 2.300 178.876 176.600 -0.040 0.000 1.011 52 E CA 1.741 58.111 56.400 -0.050 0.000 0.815 52 E CB -0.502 29.162 29.700 -0.060 0.000 0.755 52 E HN 0.413 nan 8.360 nan 0.000 0.451 53 S N -0.447 115.228 115.700 -0.042 0.000 2.380 53 S HA -0.290 4.180 4.470 0.000 0.000 0.229 53 S C 2.006 176.588 174.600 -0.029 0.000 1.043 53 S CA 1.850 60.031 58.200 -0.031 0.000 1.038 53 S CB -0.506 62.675 63.200 -0.031 0.000 0.872 53 S HN 0.372 nan 8.310 nan 0.000 0.456 54 A N 1.817 124.610 122.820 -0.045 0.000 1.859 54 A HA 0.083 4.403 4.320 0.000 0.000 0.217 54 A C 2.568 180.129 177.584 -0.038 0.000 1.198 54 A CA 2.397 54.401 52.037 -0.054 0.000 0.629 54 A CB -1.752 17.200 19.000 -0.081 0.000 0.830 54 A HN 0.925 nan 8.150 nan 0.000 0.446 55 A N -0.157 122.642 122.820 -0.035 0.000 1.859 55 A HA -0.009 4.311 4.320 0.000 0.000 0.218 55 A C 2.550 180.132 177.584 -0.003 0.000 1.209 55 A CA 3.290 55.315 52.037 -0.020 0.000 0.639 55 A CB -1.544 17.445 19.000 -0.018 0.000 0.835 55 A HN 1.476 nan 8.150 nan 0.000 0.450 56 A N -0.116 122.702 122.820 -0.003 0.000 2.007 56 A HA -0.393 3.927 4.320 0.000 0.000 0.214 56 A C 1.749 179.351 177.584 0.030 0.000 1.302 56 A CA 2.560 54.602 52.037 0.007 0.000 0.770 56 A CB -1.639 17.362 19.000 0.001 0.000 0.831 56 A HN 0.763 nan 8.150 nan 0.000 0.491 57 N N -0.293 118.430 118.700 0.038 0.000 2.217 57 N HA -0.354 4.386 4.740 0.000 0.000 0.195 57 N C 1.889 177.505 175.510 0.177 0.000 0.950 57 N CA 2.013 55.122 53.050 0.099 0.000 0.910 57 N CB -0.476 38.062 38.487 0.084 0.000 1.073 57 N HN 0.678 nan 8.380 nan 0.000 0.663 58 A N 0.912 123.785 122.820 0.088 0.000 1.849 58 A HA -0.221 4.099 4.320 0.000 0.000 0.216 58 A C 2.412 180.063 177.584 0.113 0.000 1.225 58 A CA 2.147 54.228 52.037 0.074 0.000 0.653 58 A CB -1.345 17.654 19.000 -0.001 0.000 0.844 58 A HN 0.177 nan 8.150 nan 0.000 0.453 59 V N 0.850 120.798 119.914 0.056 0.000 2.222 59 V HA -0.363 3.757 4.120 0.000 0.000 0.252 59 V C 2.493 178.611 176.094 0.042 0.000 1.060 59 V CA 2.635 64.959 62.300 0.041 0.000 1.027 59 V CB -0.881 30.954 31.823 0.021 0.000 0.644 59 V HN 0.690 nan 8.190 nan 0.000 0.448 60 N N -0.533 118.187 118.700 0.035 0.000 2.142 60 N HA -0.130 4.610 4.740 0.000 0.000 0.186 60 N C 1.569 177.067 175.510 -0.019 0.000 1.023 60 N CA 1.941 54.996 53.050 0.009 0.000 0.852 60 N CB -0.148 38.343 38.487 0.006 0.000 0.998 60 N HN 0.636 nan 8.380 nan 0.000 0.424 61 N N -1.259 117.432 118.700 -0.015 0.000 2.415 61 N HA 0.009 4.749 4.740 0.000 0.000 0.174 61 N C -0.151 175.099 175.510 -0.435 0.000 1.048 61 N CA 0.260 53.176 53.050 -0.224 0.000 0.895 61 N CB 0.376 38.688 38.487 -0.292 0.000 1.036 61 N HN 0.236 nan 8.380 nan 0.000 0.449 62 H N 0.598 119.662 119.070 -0.010 0.000 2.587 62 H HA 0.083 4.639 4.556 0.000 0.000 0.245 62 H C -0.890 174.434 175.328 -0.006 0.000 1.238 62 H CA -0.873 55.170 56.048 -0.008 0.000 0.963 62 H CB -0.430 29.327 29.762 -0.009 0.000 1.904 62 H HN 0.164 nan 8.280 nan 0.000 0.584 63 D N 0.392 120.824 120.400 0.053 0.000 3.028 63 D HA -0.292 4.348 4.640 0.000 0.000 0.201 63 D C 0.504 176.832 176.300 0.048 0.000 1.273 63 D CA 0.499 54.520 54.000 0.035 0.000 0.678 63 D CB -0.367 40.442 40.800 0.015 0.000 0.910 63 D HN 0.539 nan 8.370 nan 0.000 0.390 64 M N 0.445 120.077 119.600 0.054 0.000 2.653 64 M HA 0.157 4.637 4.480 0.000 0.000 0.259 64 M C 0.843 177.156 176.300 0.022 0.000 1.244 64 M CA -0.131 55.195 55.300 0.044 0.000 1.163 64 M CB 0.669 33.299 32.600 0.050 0.000 1.309 64 M HN 0.423 nan 8.290 nan 0.000 0.509 65 L N 1.625 122.859 121.223 0.018 0.000 2.219 65 L HA -0.210 4.130 4.340 0.000 0.000 0.644 65 L C 0.610 177.482 176.870 0.003 0.000 1.007 65 L CA -0.181 54.662 54.840 0.006 0.000 1.349 65 L CB -0.158 41.900 42.059 -0.001 0.000 2.072 65 L HN 0.459 nan 8.230 nan 0.000 0.986 66 E N 2.614 122.817 120.200 0.005 0.000 2.037 66 E HA -0.283 4.067 4.350 0.000 0.000 0.214 66 E C 1.140 177.742 176.600 0.004 0.000 1.041 66 E CA 2.686 59.089 56.400 0.006 0.000 0.872 66 E CB 0.058 29.761 29.700 0.005 0.000 0.785 66 E HN 0.808 nan 8.360 nan 0.000 0.476 67 D N -0.365 120.034 120.400 -0.003 0.000 2.315 67 D HA -0.243 4.397 4.640 0.000 0.000 0.198 67 D C 1.854 178.139 176.300 -0.026 0.000 1.010 67 D CA 1.248 55.242 54.000 -0.009 0.000 0.911 67 D CB -0.289 40.502 40.800 -0.014 0.000 0.897 67 D HN 0.317 nan 8.370 nan 0.000 0.455 68 R N -0.216 120.262 120.500 -0.037 0.000 2.280 68 R HA 0.082 4.422 4.340 0.000 0.000 0.195 68 R C 0.294 176.589 176.300 -0.009 0.000 0.935 68 R CA -0.064 55.988 56.100 -0.080 0.000 1.033 68 R CB 0.171 30.413 30.300 -0.095 0.000 0.964 68 R HN 0.192 nan 8.270 nan 0.000 0.489 69 L N -1.307 119.948 121.223 0.052 0.000 2.322 69 L HA 0.450 4.790 4.340 0.000 0.000 0.279 69 L C -0.181 176.825 176.870 0.226 0.000 1.036 69 L CA -1.315 53.614 54.840 0.148 0.000 0.807 69 L CB 0.185 42.287 42.059 0.072 0.000 1.226 69 L HN -0.007 nan 8.230 nan 0.000 0.433 70 Y N -0.247 120.042 120.300 -0.019 0.000 2.833 70 Y HA 0.906 5.456 4.550 0.000 0.000 0.319 70 Y C -0.493 175.398 175.900 -0.015 0.000 1.254 70 Y CA -1.833 56.261 58.100 -0.009 0.000 1.138 70 Y CB 1.242 39.704 38.460 0.003 0.000 1.352 70 Y HN 0.292 nan 8.280 nan 0.000 0.546 71 V N 1.901 121.687 119.914 -0.212 0.000 2.322 71 V HA 0.203 4.323 4.120 0.000 0.000 0.258 71 V C 0.795 176.604 176.094 -0.476 0.000 1.074 71 V CA -0.548 61.574 62.300 -0.296 0.000 0.909 71 V CB 0.130 31.889 31.823 -0.107 0.000 1.090 71 V HN 0.893 nan 8.190 nan 0.000 0.486 72 K N 4.228 124.227 120.400 -0.668 0.000 1.973 72 K HA 0.110 4.430 4.320 0.000 0.000 0.212 72 K C 0.804 177.294 176.600 -0.183 0.000 1.047 72 K CA 1.699 57.670 56.287 -0.526 0.000 0.937 72 K CB 0.032 32.291 32.500 -0.402 0.000 0.721 72 K HN 0.829 nan 8.250 nan 0.000 0.440 73 A N -0.975 121.770 122.820 -0.125 0.000 2.527 73 A HA 0.787 5.107 4.320 0.000 0.000 0.293 73 A C -1.413 176.131 177.584 -0.067 0.000 1.117 73 A CA -0.500 51.520 52.037 -0.030 0.000 0.723 73 A CB 1.894 20.935 19.000 0.067 0.000 1.313 73 A HN 0.418 nan 8.150 nan 0.000 0.411 74 A N -0.337 122.467 122.820 -0.026 0.000 2.530 74 A HA 1.050 5.370 4.320 0.000 0.000 0.288 74 A C -1.168 176.421 177.584 0.008 0.000 1.172 74 A CA -0.197 51.755 52.037 -0.143 0.000 0.733 74 A CB 1.203 20.138 19.000 -0.108 0.000 1.320 74 A HN 2.302 nan 8.150 nan 0.000 0.419 75 Y N -2.973 117.316 120.300 -0.018 0.000 2.575 75 Y HA 0.473 5.023 4.550 0.000 0.000 0.346 75 Y C -1.178 174.717 175.900 -0.007 0.000 1.260 75 Y CA -0.997 57.096 58.100 -0.011 0.000 1.317 75 Y CB 0.197 38.648 38.460 -0.014 0.000 1.352 75 Y HN 1.446 nan 8.280 nan 0.000 0.492 76 V N 1.190 121.234 119.914 0.218 0.000 2.547 76 V HA 0.838 4.958 4.120 0.000 0.000 0.299 76 V C -1.230 174.960 176.094 0.160 0.000 1.040 76 V CA -0.060 62.328 62.300 0.147 0.000 0.913 76 V CB 1.815 33.676 31.823 0.063 0.000 0.992 76 V HN 0.840 nan 8.190 nan 0.000 0.449 77 D N 2.500 122.978 120.400 0.131 0.000 2.433 77 D HA 0.412 5.052 4.640 0.000 0.000 0.236 77 D C -0.778 175.486 176.300 -0.059 0.000 1.026 77 D CA -0.283 53.754 54.000 0.061 0.000 0.884 77 D CB 2.232 43.099 40.800 0.112 0.000 1.384 77 D HN 0.908 nan 8.370 nan 0.000 0.477 78 E N -0.153 119.994 120.200 -0.089 0.000 2.360 78 E HA 0.488 4.838 4.350 0.000 0.000 0.269 78 E C 0.121 176.534 176.600 -0.310 0.000 1.022 78 E CA -0.258 56.050 56.400 -0.155 0.000 0.887 78 E CB 0.725 30.375 29.700 -0.083 0.000 0.990 78 E HN 0.459 nan 8.360 nan 0.000 0.426 79 G N 3.452 112.001 108.800 -0.418 0.000 2.795 79 G HA2 0.454 4.414 3.960 0.000 0.000 0.267 79 G HA3 0.454 4.414 3.960 0.000 0.000 0.267 79 G C -2.380 172.449 174.900 -0.118 0.000 1.362 79 G CA -1.314 43.502 45.100 -0.474 0.000 1.048 79 G HN 0.594 nan 8.290 nan 0.000 0.547 80 P HA 0.361 nan 4.420 nan 0.000 0.276 80 P C -0.134 177.180 177.300 0.024 0.000 1.253 80 P CA -0.048 63.078 63.100 0.044 0.000 0.766 80 P CB 1.018 32.772 31.700 0.091 0.000 0.845 81 A N 4.969 127.791 122.820 0.004 0.000 2.498 81 A HA 0.222 4.542 4.320 0.000 0.000 0.239 81 A C 0.285 177.871 177.584 0.004 0.000 1.068 81 A CA -0.295 51.742 52.037 -0.000 0.000 0.766 81 A CB -0.349 18.648 19.000 -0.004 0.000 1.003 81 A HN 0.588 nan 8.150 nan 0.000 0.497 82 L N 2.757 123.982 121.223 0.003 0.000 2.281 82 L HA 0.234 4.574 4.340 0.000 0.000 0.285 82 L C 0.398 177.268 176.870 -0.000 0.000 1.074 82 L CA 0.107 54.947 54.840 -0.000 0.000 0.817 82 L CB 0.787 42.847 42.059 0.000 0.000 1.168 82 L HN 0.618 nan 8.230 nan 0.000 0.434 83 K N 5.062 125.461 120.400 -0.001 0.000 2.281 83 K HA 0.435 4.755 4.320 0.000 0.000 0.272 83 K C -0.730 175.870 176.600 -0.001 0.000 1.048 83 K CA -0.889 55.398 56.287 -0.001 0.000 0.898 83 K CB 1.109 33.608 32.500 -0.001 0.000 1.128 83 K HN 0.351 nan 8.250 nan 0.000 0.460 84 R N 1.426 121.926 120.500 0.000 0.000 2.664 84 R HA 0.350 4.690 4.340 0.000 0.000 0.286 84 R C -0.107 176.193 176.300 0.000 0.000 0.967 84 R CA -1.132 54.968 56.100 0.000 0.000 0.933 84 R CB 0.972 31.272 30.300 0.001 0.000 1.146 84 R HN 0.236 nan 8.270 nan 0.000 0.468 85 V N 3.011 122.925 119.914 -0.000 0.000 2.740 85 V HA 0.088 4.208 4.120 0.000 0.000 0.303 85 V C -0.082 176.012 176.094 0.001 0.000 1.054 85 V CA -0.177 62.123 62.300 0.000 0.000 1.106 85 V CB 0.989 32.812 31.823 -0.000 0.000 0.957 85 V HN 0.505 nan 8.190 nan 0.000 0.486 86 L N 8.608 129.832 121.223 0.001 0.000 2.415 86 L HA 0.668 5.008 4.340 0.000 0.000 0.268 86 L C -2.763 174.107 176.870 0.001 0.000 0.984 86 L CA -2.020 52.821 54.840 0.001 0.000 0.853 86 L CB 1.815 43.875 42.059 0.002 0.000 1.215 86 L HN 0.354 nan 8.230 nan 0.000 0.419 87 P HA 0.388 nan 4.420 nan 0.000 0.271 87 P C -0.901 176.399 177.300 0.001 0.000 1.216 87 P CA -0.162 62.939 63.100 0.001 0.000 0.771 87 P CB 0.679 32.379 31.700 0.000 0.000 0.864 88 R N 1.542 122.042 120.500 0.001 0.000 3.029 88 R HA 0.763 5.103 4.340 0.000 0.000 0.239 88 R C -0.201 176.099 176.300 0.001 0.000 1.351 88 R CA -1.289 54.811 56.100 0.001 0.000 1.052 88 R CB 0.366 30.666 30.300 0.001 0.000 1.354 88 R HN 0.449 nan 8.270 nan 0.000 0.499 89 A N 0.761 123.582 122.820 0.001 0.000 2.466 89 A HA 0.192 4.512 4.320 0.000 0.000 0.238 89 A C 0.159 177.743 177.584 0.001 0.000 1.074 89 A CA 0.028 52.065 52.037 0.001 0.000 0.774 89 A CB -0.056 18.944 19.000 0.001 0.000 1.015 89 A HN 0.693 nan 8.150 nan 0.000 0.498 90 R N 0.069 120.570 120.500 0.000 0.000 3.627 90 R HA -0.204 4.136 4.340 0.000 0.000 0.281 90 R C 0.897 177.197 176.300 0.000 0.000 1.140 90 R CA 0.768 56.868 56.100 0.000 0.000 0.761 90 R CB -2.506 27.794 30.300 0.000 0.000 1.181 90 R HN 2.364 nan 8.270 nan 0.000 0.472 91 G N 0.617 109.417 108.800 0.000 0.000 2.386 91 G HA2 -0.370 3.590 3.960 0.000 0.000 0.295 91 G HA3 -0.370 3.590 3.960 0.000 0.000 0.295 91 G C 0.729 175.629 174.900 0.000 0.000 0.979 91 G CA 0.798 45.898 45.100 0.000 0.000 1.193 91 G HN 0.586 nan 8.290 nan 0.000 0.508 92 R N 1.105 121.605 120.500 0.000 0.000 2.064 92 R HA 0.432 4.772 4.340 0.000 0.000 0.221 92 R C 1.533 177.833 176.300 0.000 0.000 1.136 92 R CA 1.217 57.317 56.100 0.000 0.000 0.980 92 R CB -0.120 30.180 30.300 0.000 0.000 0.876 92 R HN 1.906 nan 8.270 nan 0.000 0.437 93 A N 2.432 125.252 122.820 0.000 0.000 1.856 93 A HA -0.102 4.218 4.320 0.000 0.000 0.234 93 A C -1.213 176.371 177.584 0.000 0.000 1.328 93 A CA 0.467 52.505 52.037 0.000 0.000 0.673 93 A CB -1.417 17.583 19.000 0.000 0.000 1.190 93 A HN 0.497 nan 8.150 nan 0.000 0.248 94 D N 0.482 120.883 120.400 0.001 0.000 2.388 94 D HA 0.658 5.298 4.640 0.000 0.000 0.254 94 D C 0.981 177.281 176.300 0.001 0.000 1.111 94 D CA 0.437 54.437 54.000 0.001 0.000 0.993 94 D CB 1.148 41.949 40.800 0.001 0.000 1.118 94 D HN 1.148 nan 8.370 nan 0.000 0.502 95 I N -1.018 119.553 120.570 0.001 0.000 2.359 95 I HA 0.432 4.602 4.170 0.000 0.000 0.284 95 I C -0.427 175.690 176.117 0.001 0.000 1.018 95 I CA -0.646 60.654 61.300 0.001 0.000 1.173 95 I CB 0.835 38.835 38.000 0.000 0.000 1.326 95 I HN 0.142 nan 8.210 nan 0.000 0.462 96 I N 7.321 127.892 120.570 0.001 0.000 2.575 96 I HA 0.191 4.361 4.170 0.000 0.000 0.285 96 I C 0.064 176.182 176.117 0.002 0.000 1.085 96 I CA -0.311 60.990 61.300 0.002 0.000 1.403 96 I CB 0.783 38.784 38.000 0.003 0.000 1.409 96 I HN 0.719 nan 8.210 nan 0.000 0.557 97 K N 7.519 127.920 120.400 0.002 0.000 2.449 97 K HA 0.385 4.705 4.320 0.000 0.000 0.257 97 K C -1.190 175.411 176.600 0.002 0.000 0.989 97 K CA -0.950 55.338 56.287 0.001 0.000 0.916 97 K CB 1.059 33.559 32.500 -0.001 0.000 1.136 97 K HN 0.305 nan 8.250 nan 0.000 0.439 98 K N 4.308 124.710 120.400 0.003 0.000 2.402 98 K HA 0.108 4.428 4.320 0.000 0.000 0.285 98 K C 0.055 176.656 176.600 0.001 0.000 1.054 98 K CA -0.010 56.280 56.287 0.005 0.000 1.001 98 K CB 0.546 33.051 32.500 0.008 0.000 0.946 98 K HN 0.550 nan 8.250 nan 0.000 0.473 99 R N 0.784 121.283 120.500 -0.001 0.000 2.531 99 R HA 0.368 4.708 4.340 0.000 0.000 0.260 99 R C 0.205 176.493 176.300 -0.020 0.000 1.144 99 R CA -0.547 55.545 56.100 -0.013 0.000 1.171 99 R CB 0.718 31.007 30.300 -0.017 0.000 1.199 99 R HN 0.478 nan 8.270 nan 0.000 0.594 100 T N -0.156 114.372 114.554 -0.045 0.000 3.032 100 T HA 0.299 4.649 4.350 0.000 0.000 0.312 100 T C -1.184 173.430 174.700 -0.143 0.000 1.078 100 T CA -0.413 61.653 62.100 -0.057 0.000 1.028 100 T CB 1.316 70.186 68.868 0.002 0.000 1.091 100 T HN 0.495 nan 8.240 nan 0.000 0.457 101 S N 2.605 118.220 115.700 -0.141 0.000 2.638 101 S HA 0.546 5.016 4.470 0.000 0.000 0.298 101 S C -0.987 173.527 174.600 -0.143 0.000 1.111 101 S CA -0.670 57.434 58.200 -0.160 0.000 1.027 101 S CB 0.793 63.940 63.200 -0.088 0.000 1.064 101 S HN 0.756 nan 8.310 nan 0.000 0.525 102 H N 1.017 120.012 119.070 -0.124 0.000 2.792 102 H HA 0.403 4.959 4.556 0.000 0.000 0.298 102 H C -0.626 174.647 175.328 -0.092 0.000 1.042 102 H CA -0.554 55.400 56.048 -0.157 0.000 1.300 102 H CB 0.552 30.209 29.762 -0.175 0.000 1.431 102 H HN 0.380 nan 8.280 nan 0.000 0.496 103 I N 2.686 123.260 120.570 0.005 0.000 2.396 103 I HA 0.243 4.413 4.170 0.000 0.000 0.292 103 I C 0.088 176.125 176.117 -0.133 0.000 0.999 103 I CA -0.187 61.085 61.300 -0.046 0.000 1.310 103 I CB 1.565 39.544 38.000 -0.035 0.000 1.404 103 I HN 0.458 nan 8.210 nan 0.000 0.496 104 T N 5.287 119.674 114.554 -0.278 0.000 2.949 104 T HA 0.467 4.817 4.350 0.000 0.000 0.300 104 T C -0.442 173.952 174.700 -0.511 0.000 0.988 104 T CA -0.403 61.411 62.100 -0.476 0.000 0.993 104 T CB 1.845 70.181 68.868 -0.888 0.000 0.984 104 T HN 0.268 nan 8.240 nan 0.000 0.442 105 V N 5.377 125.101 119.914 -0.317 0.000 2.604 105 V HA 0.675 4.795 4.120 0.000 0.000 0.305 105 V C -0.173 175.790 176.094 -0.218 0.000 1.043 105 V CA -1.047 61.104 62.300 -0.249 0.000 0.888 105 V CB 1.773 33.499 31.823 -0.162 0.000 0.995 105 V HN 0.883 nan 8.190 nan 0.000 0.429 106 I N 2.712 123.159 120.570 -0.205 0.000 2.497 106 I HA 0.574 4.744 4.170 0.000 0.000 0.284 106 I C -1.654 174.335 176.117 -0.213 0.000 1.060 106 I CA -0.684 60.508 61.300 -0.180 0.000 1.071 106 I CB 1.687 39.602 38.000 -0.143 0.000 1.216 106 I HN 0.271 nan 8.210 nan 0.000 0.442 107 L N 5.692 126.793 121.223 -0.205 0.000 2.357 107 L HA 0.859 5.199 4.340 0.000 0.000 0.273 107 L C 0.823 177.547 176.870 -0.243 0.000 1.080 107 L CA -0.109 54.582 54.840 -0.248 0.000 0.803 107 L CB 1.198 43.168 42.059 -0.148 0.000 1.174 107 L HN 0.854 nan 8.230 nan 0.000 0.443 108 G N 0.707 109.305 108.800 -0.336 0.000 2.816 108 G HA2 0.658 4.618 3.960 0.000 0.000 0.288 108 G HA3 0.658 4.618 3.960 0.000 0.000 0.288 108 G C -1.022 174.008 174.900 0.216 0.000 1.334 108 G CA -0.482 44.579 45.100 -0.065 0.000 0.978 108 G HN 0.517 nan 8.290 nan 0.000 0.493 109 E N -0.348 119.994 120.200 0.238 0.000 2.214 109 E HA 0.310 4.660 4.350 0.000 0.000 0.274 109 E C 0.202 176.873 176.600 0.118 0.000 0.977 109 E CA -0.746 55.755 56.400 0.169 0.000 0.827 109 E CB 2.491 32.221 29.700 0.050 0.000 1.130 109 E HN 0.332 nan 8.360 nan 0.000 0.394 110 K N 1.686 122.038 120.400 -0.080 0.000 2.035 110 K HA -0.004 4.316 4.320 0.000 0.000 0.213 110 K C 1.041 177.568 176.600 -0.120 0.000 1.027 110 K CA 1.295 57.428 56.287 -0.258 0.000 0.950 110 K CB 0.030 32.363 32.500 -0.279 0.000 0.790 110 K HN 0.663 nan 8.250 nan 0.000 0.448 111 H N -3.464 115.554 119.070 -0.087 0.000 3.747 111 H HA 0.578 5.134 4.556 0.000 0.000 0.343 111 H C -0.568 174.741 175.328 -0.031 0.000 1.692 111 H CA -0.710 55.302 56.048 -0.061 0.000 1.262 111 H CB 1.013 30.734 29.762 -0.068 0.000 1.557 111 H HN 0.339 nan 8.280 nan 0.000 0.722 112 G N -0.463 108.494 108.800 0.262 0.000 2.244 112 G HA2 0.401 4.361 3.960 0.000 0.000 0.236 112 G HA3 0.401 4.361 3.960 0.000 0.000 0.236 112 G C -0.738 174.218 174.900 0.093 0.000 1.632 112 G CA 0.058 45.248 45.100 0.151 0.000 1.231 112 G HN 0.761 nan 8.290 nan 0.000 0.635 113 K N 0.000 120.451 120.400 0.085 0.000 2.780 113 K HA 0.000 4.320 4.320 0.000 0.000 0.191 113 K CA 0.000 56.310 56.287 0.038 0.000 0.838 113 K CB 0.000 32.511 32.500 0.019 0.000 1.064 113 K HN 0.000 nan 8.250 nan 0.000 0.543