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 3bv8_1_A DATA FIRST_RESID 4 DATA SEQUENCE ALTAEEIIQY ISDAKKFTPI KVYLNGNFEG ITYPESFKVF GSEQSKVIFC DATA SEQUENCE EADDWKPFYE AYGSQFEDIE IEXDRRNSAI PLKDL 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 4 A HA 0.000 nan 4.320 nan 0.000 0.244 4 A C 0.000 177.575 177.584 -0.016 0.000 1.274 4 A CA 0.000 52.027 52.037 -0.016 0.000 0.836 4 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 5 L N 2.681 123.891 121.223 -0.022 0.000 2.456 5 L HA 0.395 4.735 4.340 -0.001 0.000 0.272 5 L C 1.127 177.993 176.870 -0.006 0.000 1.189 5 L CA 0.281 55.111 54.840 -0.017 0.000 0.846 5 L CB 0.881 42.921 42.059 -0.032 0.000 1.111 5 L HN 0.792 nan 8.230 nan 0.000 0.475 6 T N -0.582 113.973 114.554 0.002 0.000 2.849 6 T HA 0.355 4.704 4.350 -0.001 0.000 0.284 6 T C 1.174 175.883 174.700 0.014 0.000 1.004 6 T CA -0.242 61.862 62.100 0.007 0.000 1.021 6 T CB 1.532 70.406 68.868 0.010 0.000 1.013 6 T HN 0.643 nan 8.240 nan 0.000 0.527 7 A N 0.890 123.718 122.820 0.015 0.000 1.908 7 A HA -0.090 4.229 4.320 -0.001 0.000 0.218 7 A C 2.181 179.782 177.584 0.029 0.000 1.181 7 A CA 1.861 53.910 52.037 0.021 0.000 0.627 7 A CB -1.105 17.905 19.000 0.017 0.000 0.818 7 A HN 0.938 nan 8.150 nan 0.000 0.445 8 E N 0.113 120.328 120.200 0.026 0.000 2.085 8 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 8 E C 1.955 178.580 176.600 0.043 0.000 0.994 8 E CA 1.633 58.052 56.400 0.030 0.000 0.801 8 E CB -0.251 29.463 29.700 0.024 0.000 0.743 8 E HN 0.774 nan 8.360 nan 0.000 0.453 9 E N 0.029 120.254 120.200 0.041 0.000 2.072 9 E HA -0.143 4.207 4.350 -0.001 0.000 0.191 9 E C 2.095 178.749 176.600 0.089 0.000 0.985 9 E CA 0.900 57.334 56.400 0.056 0.000 0.801 9 E CB -0.130 29.592 29.700 0.036 0.000 0.750 9 E HN 0.271 nan 8.360 nan 0.000 0.452 10 I N 0.826 121.439 120.570 0.071 0.000 2.202 10 I HA -0.266 3.903 4.170 -0.001 0.000 0.242 10 I C 2.323 178.523 176.117 0.140 0.000 1.091 10 I CA 0.995 62.355 61.300 0.101 0.000 1.368 10 I CB -0.204 37.830 38.000 0.056 0.000 1.058 10 I HN 0.081 nan 8.210 nan 0.000 0.410 11 I N 0.345 120.968 120.570 0.089 0.000 2.163 11 I HA -0.343 3.826 4.170 -0.001 0.000 0.243 11 I C 2.703 178.864 176.117 0.073 0.000 1.085 11 I CA 1.459 62.802 61.300 0.071 0.000 1.347 11 I CB -0.277 37.750 38.000 0.046 0.000 1.044 11 I HN 0.283 nan 8.210 nan 0.000 0.408 12 Q N 0.294 120.142 119.800 0.079 0.000 2.050 12 Q HA -0.280 4.060 4.340 -0.001 0.000 0.202 12 Q C 2.133 178.179 176.000 0.078 0.000 0.980 12 Q CA 1.938 57.782 55.803 0.068 0.000 0.840 12 Q CB -0.642 28.138 28.738 0.069 0.000 0.898 12 Q HN 0.577 nan 8.270 nan 0.000 0.424 13 Y N 0.128 120.445 120.300 0.028 0.000 2.128 13 Y HA -0.214 4.336 4.550 -0.001 0.000 0.284 13 Y C 1.783 177.710 175.900 0.045 0.000 1.154 13 Y CA 2.055 60.175 58.100 0.035 0.000 1.149 13 Y CB -0.260 38.215 38.460 0.025 0.000 0.976 13 Y HN 0.185 nan 8.280 nan 0.000 0.505 14 I N -0.914 119.670 120.570 0.024 0.000 2.226 14 I HA -0.322 3.847 4.170 -0.001 0.000 0.245 14 I C 2.784 178.842 176.117 -0.099 0.000 1.100 14 I CA 1.646 62.919 61.300 -0.045 0.000 1.374 14 I CB -0.663 37.383 38.000 0.077 0.000 1.057 14 I HN 0.231 nan 8.210 nan 0.000 0.413 15 S N 0.463 116.132 115.700 -0.052 0.000 2.383 15 S HA -0.213 4.256 4.470 -0.001 0.000 0.229 15 S C 1.655 176.214 174.600 -0.067 0.000 1.030 15 S CA 1.830 60.003 58.200 -0.044 0.000 1.002 15 S CB -0.254 62.937 63.200 -0.015 0.000 0.829 15 S HN 0.385 nan 8.310 nan 0.000 0.467 16 D N 0.986 121.330 120.400 -0.094 0.000 2.123 16 D HA 0.108 4.748 4.640 -0.001 0.000 0.200 16 D C 2.150 178.433 176.300 -0.029 0.000 0.976 16 D CA 1.272 55.237 54.000 -0.057 0.000 0.831 16 D CB -0.570 40.197 40.800 -0.055 0.000 0.974 16 D HN 0.473 nan 8.370 nan 0.000 0.469 17 A N 1.445 124.137 122.820 -0.213 0.000 1.970 17 A HA -0.124 4.196 4.320 -0.001 0.000 0.216 17 A C 1.966 179.579 177.584 0.048 0.000 1.170 17 A CA 1.217 53.182 52.037 -0.119 0.000 0.645 17 A CB -0.421 18.261 19.000 -0.531 0.000 0.816 17 A HN 0.308 nan 8.150 nan 0.000 0.447 18 K N 0.993 121.365 120.400 -0.046 0.000 2.362 18 K HA -0.151 4.168 4.320 -0.001 0.000 0.200 18 K C 1.448 178.014 176.600 -0.056 0.000 1.046 18 K CA 1.544 57.817 56.287 -0.024 0.000 0.952 18 K CB -0.322 32.158 32.500 -0.032 0.000 0.753 18 K HN 0.552 nan 8.250 nan 0.000 0.466 19 K N 0.193 120.497 120.400 -0.159 0.000 2.487 19 K HA 0.061 4.380 4.320 -0.001 0.000 0.192 19 K C -0.654 175.607 176.600 -0.564 0.000 1.027 19 K CA -0.083 55.996 56.287 -0.348 0.000 1.054 19 K CB -0.052 32.182 32.500 -0.444 0.000 0.824 19 K HN -0.021 nan 8.250 nan 0.000 0.510 20 F N 0.956 120.898 119.950 -0.013 0.000 2.458 20 F HA 0.303 4.829 4.527 -0.001 0.000 0.330 20 F C -0.001 175.807 175.800 0.013 0.000 1.082 20 F CA -0.930 57.075 58.000 0.007 0.000 0.995 20 F CB 2.256 41.257 39.000 0.002 0.000 1.170 20 F HN -0.238 nan 8.300 nan 0.000 0.478 21 T N 3.624 118.299 114.554 0.202 0.000 3.317 21 T HA 0.244 4.593 4.350 -0.001 0.000 0.361 21 T C -2.822 171.947 174.700 0.115 0.000 1.499 21 T CA -1.318 60.856 62.100 0.124 0.000 1.529 21 T CB 0.379 69.297 68.868 0.084 0.000 0.997 21 T HN 0.176 nan 8.240 nan 0.000 0.624 22 P HA 0.331 nan 4.420 nan 0.000 0.268 22 P C -0.259 177.042 177.300 0.003 0.000 1.204 22 P CA -0.317 62.824 63.100 0.069 0.000 0.768 22 P CB 0.774 32.521 31.700 0.077 0.000 0.842 23 I N -0.963 119.565 120.570 -0.070 0.000 3.145 23 I HA 0.648 4.818 4.170 -0.001 0.000 0.313 23 I C -0.857 175.062 176.117 -0.330 0.000 1.122 23 I CA -1.595 59.599 61.300 -0.177 0.000 0.987 23 I CB 2.852 40.728 38.000 -0.207 0.000 1.236 23 I HN 0.064 nan 8.210 nan 0.000 0.453 24 K N 2.193 122.338 120.400 -0.426 0.000 2.324 24 K HA 0.753 5.072 4.320 -0.001 0.000 0.253 24 K C -1.597 174.651 176.600 -0.587 0.000 0.932 24 K CA -0.827 55.066 56.287 -0.656 0.000 0.799 24 K CB 2.838 34.915 32.500 -0.705 0.000 1.154 24 K HN 0.467 nan 8.250 nan 0.000 0.425 25 V N 3.343 122.827 119.914 -0.717 0.000 2.577 25 V HA 0.321 4.441 4.120 -0.001 0.000 0.303 25 V C -1.320 174.458 176.094 -0.526 0.000 1.042 25 V CA -1.008 60.909 62.300 -0.639 0.000 0.872 25 V CB 1.022 32.202 31.823 -1.072 0.000 0.998 25 V HN 0.604 nan 8.190 nan 0.000 0.423 26 Y N 4.983 125.092 120.300 -0.318 0.000 2.320 26 Y HA 0.746 5.295 4.550 -0.001 0.000 0.334 26 Y C 0.037 175.871 175.900 -0.110 0.000 1.055 26 Y CA -0.669 57.315 58.100 -0.194 0.000 1.143 26 Y CB 1.418 39.792 38.460 -0.144 0.000 1.193 26 Y HN 0.427 nan 8.280 nan 0.000 0.477 27 L N 3.937 125.204 121.223 0.074 0.000 2.431 27 L HA 0.490 4.829 4.340 -0.001 0.000 0.266 27 L C -0.960 176.091 176.870 0.301 0.000 0.978 27 L CA -0.933 54.005 54.840 0.163 0.000 0.822 27 L CB 1.978 44.101 42.059 0.106 0.000 1.310 27 L HN 0.591 nan 8.230 nan 0.000 0.409 28 N N 1.234 120.130 118.700 0.326 0.000 2.417 28 N HA 0.856 5.595 4.740 -0.001 0.000 0.300 28 N C 0.056 175.785 175.510 0.364 0.000 1.102 28 N CA -0.063 53.203 53.050 0.359 0.000 0.886 28 N CB 2.420 41.045 38.487 0.230 0.000 1.203 28 N HN 0.880 nan 8.380 nan 0.000 0.496 29 G N 0.720 109.705 108.800 0.308 0.000 2.398 29 G HA2 -0.046 3.913 3.960 -0.001 0.000 0.251 29 G HA3 -0.046 3.913 3.960 -0.001 0.000 0.251 29 G C -1.695 173.101 174.900 -0.172 0.000 1.277 29 G CA -0.694 44.423 45.100 0.029 0.000 0.927 29 G HN 0.540 nan 8.290 nan 0.000 0.477 30 N N 0.086 118.574 118.700 -0.353 0.000 2.392 30 N HA 0.582 5.321 4.740 -0.001 0.000 0.283 30 N C -0.775 174.458 175.510 -0.461 0.000 1.003 30 N CA -0.525 52.382 53.050 -0.238 0.000 0.892 30 N CB 1.240 39.667 38.487 -0.101 0.000 1.193 30 N HN 0.265 nan 8.380 nan 0.000 0.487 31 F N 0.818 120.889 119.950 0.202 0.000 2.698 31 F HA 0.326 4.852 4.527 -0.001 0.000 0.304 31 F C 0.622 176.483 175.800 0.101 0.000 1.108 31 F CA -0.440 57.691 58.000 0.219 0.000 1.263 31 F CB 0.365 39.538 39.000 0.288 0.000 1.013 31 F HN 0.281 nan 8.300 nan 0.000 0.532 32 E N 0.175 120.458 120.200 0.139 0.000 2.366 32 E HA 0.402 4.752 4.350 -0.001 0.000 0.266 32 E C 1.077 177.687 176.600 0.017 0.000 1.051 32 E CA 0.274 56.721 56.400 0.078 0.000 0.884 32 E CB 0.718 30.452 29.700 0.057 0.000 1.006 32 E HN 0.350 nan 8.360 nan 0.000 0.417 33 G N 2.685 111.487 108.800 0.003 0.000 2.221 33 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.265 33 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.265 33 G C -0.058 174.807 174.900 -0.060 0.000 1.041 33 G CA -0.032 45.062 45.100 -0.009 0.000 0.807 33 G HN 0.410 nan 8.290 nan 0.000 0.502 34 I N -0.040 120.413 120.570 -0.196 0.000 2.474 34 I HA 0.526 4.695 4.170 -0.001 0.000 0.294 34 I C 0.168 175.994 176.117 -0.484 0.000 1.005 34 I CA -0.751 60.221 61.300 -0.546 0.000 1.113 34 I CB 2.402 39.989 38.000 -0.688 0.000 1.289 34 I HN 0.107 nan 8.210 nan 0.000 0.436 35 T N 5.441 119.759 114.554 -0.394 0.000 2.786 35 T HA 0.497 4.846 4.350 -0.001 0.000 0.283 35 T C -0.947 173.618 174.700 -0.225 0.000 0.992 35 T CA -0.263 61.699 62.100 -0.231 0.000 0.954 35 T CB 0.145 68.996 68.868 -0.029 0.000 0.934 35 T HN 0.216 nan 8.240 nan 0.000 0.440 36 Y N 5.035 125.295 120.300 -0.067 0.000 2.304 36 Y HA 0.418 4.968 4.550 -0.001 0.000 0.328 36 Y C -1.727 173.914 175.900 -0.431 0.000 1.123 36 Y CA -2.312 55.572 58.100 -0.360 0.000 1.218 36 Y CB 0.256 38.559 38.460 -0.261 0.000 1.207 36 Y HN 0.541 nan 8.280 nan 0.000 0.495 37 P HA -0.044 nan 4.420 nan 0.000 0.269 37 P C 0.537 177.765 177.300 -0.120 0.000 1.217 37 P CA 0.084 62.981 63.100 -0.337 0.000 0.783 37 P CB 0.867 32.313 31.700 -0.423 0.000 0.898 38 E N 1.236 121.441 120.200 0.008 0.000 2.118 38 E HA -0.186 4.163 4.350 -0.001 0.000 0.195 38 E C 1.693 178.368 176.600 0.125 0.000 0.992 38 E CA 1.990 58.428 56.400 0.062 0.000 0.804 38 E CB -0.668 29.067 29.700 0.060 0.000 0.741 38 E HN 0.451 nan 8.360 nan 0.000 0.458 39 S N -0.761 115.061 115.700 0.203 0.000 2.507 39 S HA -0.048 4.421 4.470 -0.001 0.000 0.235 39 S C 0.443 175.234 174.600 0.318 0.000 0.988 39 S CA -0.119 58.230 58.200 0.249 0.000 0.944 39 S CB -0.397 62.970 63.200 0.279 0.000 0.762 39 S HN 0.031 nan 8.310 nan 0.000 0.526 40 F N 2.595 122.544 119.950 -0.002 0.000 2.427 40 F HA 0.521 5.047 4.527 -0.001 0.000 0.352 40 F C 0.606 176.332 175.800 -0.123 0.000 1.100 40 F CA -1.303 56.656 58.000 -0.067 0.000 1.191 40 F CB 0.897 39.812 39.000 -0.143 0.000 1.128 40 F HN 0.052 nan 8.300 nan 0.000 0.533 41 K N 3.354 123.759 120.400 0.008 0.000 2.483 41 K HA 0.569 4.888 4.320 -0.001 0.000 0.256 41 K C -1.753 174.692 176.600 -0.259 0.000 0.961 41 K CA -0.434 55.761 56.287 -0.154 0.000 0.873 41 K CB 1.205 33.646 32.500 -0.098 0.000 1.107 41 K HN 0.431 nan 8.250 nan 0.000 0.432 42 V N 6.005 125.626 119.914 -0.488 0.000 2.347 42 V HA 0.435 4.555 4.120 -0.001 0.000 0.280 42 V C -0.562 175.174 176.094 -0.597 0.000 1.021 42 V CA -0.574 61.429 62.300 -0.494 0.000 0.847 42 V CB 0.366 31.780 31.823 -0.682 0.000 0.990 42 V HN 0.581 nan 8.190 nan 0.000 0.444 43 F N 2.335 122.177 119.950 -0.179 0.000 2.541 43 F HA 0.958 5.484 4.527 -0.001 0.000 0.331 43 F C 0.928 176.618 175.800 -0.182 0.000 1.057 43 F CA 0.484 58.400 58.000 -0.140 0.000 0.975 43 F CB 2.017 40.973 39.000 -0.073 0.000 1.246 43 F HN 0.808 nan 8.300 nan 0.000 0.484 44 G N 0.485 109.325 108.800 0.067 0.000 2.306 44 G HA2 0.281 4.240 3.960 -0.001 0.000 0.262 44 G HA3 0.281 4.240 3.960 -0.001 0.000 0.262 44 G C -1.055 173.828 174.900 -0.029 0.000 1.263 44 G CA -0.477 44.614 45.100 -0.014 0.000 1.088 44 G HN 1.109 nan 8.290 nan 0.000 0.489 45 S N -1.384 114.294 115.700 -0.036 0.000 2.801 45 S HA 0.704 5.173 4.470 -0.001 0.000 0.312 45 S C 1.072 175.679 174.600 0.012 0.000 1.112 45 S CA 0.655 58.856 58.200 0.003 0.000 0.943 45 S CB 1.903 65.122 63.200 0.031 0.000 1.269 45 S HN 1.087 nan 8.310 nan 0.000 0.558 46 E N 0.139 120.380 120.200 0.068 0.000 2.085 46 E HA -0.181 4.168 4.350 -0.001 0.000 0.194 46 E C 1.051 177.799 176.600 0.246 0.000 0.994 46 E CA 1.345 57.822 56.400 0.128 0.000 0.801 46 E CB -0.115 29.659 29.700 0.122 0.000 0.743 46 E HN 0.692 nan 8.360 nan 0.000 0.453 47 Q N -0.484 119.460 119.800 0.241 0.000 2.135 47 Q HA 0.252 4.592 4.340 -0.001 0.000 0.231 47 Q C -0.955 175.304 176.000 0.431 0.000 0.817 47 Q CA -0.260 55.786 55.803 0.404 0.000 1.073 47 Q CB 1.647 30.541 28.738 0.261 0.000 1.176 47 Q HN -0.100 nan 8.270 nan 0.000 0.478 48 S N 0.580 116.398 115.700 0.196 0.000 2.592 48 S HA 0.453 4.923 4.470 -0.001 0.000 0.275 48 S C -1.692 172.818 174.600 -0.150 0.000 1.169 48 S CA -0.707 57.554 58.200 0.102 0.000 0.958 48 S CB 0.765 64.035 63.200 0.118 0.000 1.095 48 S HN -0.039 nan 8.310 nan 0.000 0.471 49 K N 2.118 122.363 120.400 -0.260 0.000 2.395 49 K HA 0.698 5.017 4.320 -0.001 0.000 0.247 49 K C -1.236 175.199 176.600 -0.276 0.000 0.973 49 K CA -0.788 55.288 56.287 -0.351 0.000 0.828 49 K CB 1.904 34.035 32.500 -0.614 0.000 1.272 49 K HN 0.418 nan 8.250 nan 0.000 0.439 50 V N 2.770 122.513 119.914 -0.285 0.000 2.483 50 V HA 0.496 4.615 4.120 -0.001 0.000 0.297 50 V C -0.320 175.594 176.094 -0.301 0.000 1.027 50 V CA -0.779 61.230 62.300 -0.485 0.000 0.855 50 V CB 1.540 33.003 31.823 -0.599 0.000 0.995 50 V HN 0.566 nan 8.190 nan 0.000 0.424 51 I N 4.915 125.202 120.570 -0.472 0.000 2.389 51 I HA 0.472 4.642 4.170 -0.001 0.000 0.288 51 I C -1.010 174.816 176.117 -0.484 0.000 0.999 51 I CA -0.331 60.734 61.300 -0.391 0.000 1.129 51 I CB 1.682 39.372 38.000 -0.516 0.000 1.288 51 I HN 0.400 nan 8.210 nan 0.000 0.444 52 F N 6.005 125.794 119.950 -0.269 0.000 2.411 52 F HA 0.537 5.063 4.527 -0.001 0.000 0.350 52 F C 0.563 176.195 175.800 -0.280 0.000 1.114 52 F CA -0.447 57.416 58.000 -0.227 0.000 1.135 52 F CB 1.207 40.163 39.000 -0.073 0.000 1.120 52 F HN 0.567 nan 8.300 nan 0.000 0.495 53 C N 0.802 120.012 119.300 -0.150 0.000 3.295 53 C HA 0.714 5.173 4.460 -0.001 0.000 0.341 53 C C -0.712 174.277 174.990 -0.002 0.000 1.418 53 C CA -1.146 57.782 59.018 -0.149 0.000 1.240 53 C CB 1.146 28.482 27.740 -0.674 0.000 1.562 53 C HN 0.769 nan 8.230 nan 0.000 0.457 54 E N 1.054 121.337 120.200 0.137 0.000 2.313 54 E HA 0.577 4.926 4.350 -0.001 0.000 0.276 54 E C 1.008 177.736 176.600 0.215 0.000 1.031 54 E CA 0.354 56.865 56.400 0.186 0.000 0.857 54 E CB 1.536 31.380 29.700 0.240 0.000 1.040 54 E HN 1.102 nan 8.360 nan 0.000 0.408 55 A N 4.601 127.526 122.820 0.175 0.000 1.917 55 A HA -0.240 4.080 4.320 -0.001 0.000 0.219 55 A C 1.560 179.306 177.584 0.270 0.000 1.182 55 A CA 2.031 54.197 52.037 0.215 0.000 0.633 55 A CB -0.668 18.417 19.000 0.142 0.000 0.819 55 A HN 0.774 nan 8.150 nan 0.000 0.448 56 D N -0.040 120.488 120.400 0.213 0.000 2.178 56 D HA -0.102 4.538 4.640 -0.001 0.000 0.201 56 D C 1.173 177.614 176.300 0.236 0.000 0.980 56 D CA 1.281 55.395 54.000 0.190 0.000 0.842 56 D CB -0.257 40.625 40.800 0.137 0.000 0.948 56 D HN 0.455 nan 8.370 nan 0.000 0.472 57 D N -0.752 119.836 120.400 0.313 0.000 2.213 57 D HA -0.088 4.551 4.640 -0.001 0.000 0.205 57 D C 1.913 178.533 176.300 0.533 0.000 0.961 57 D CA 0.106 54.338 54.000 0.386 0.000 0.853 57 D CB -0.295 40.780 40.800 0.459 0.000 0.967 57 D HN 0.374 nan 8.370 nan 0.000 0.496 58 W N 2.766 124.309 121.300 0.406 0.000 2.358 58 W HA -0.200 4.460 4.660 -0.001 0.000 0.303 58 W C 2.044 178.849 176.519 0.476 0.000 1.208 58 W CA 1.262 58.872 57.345 0.441 0.000 1.274 58 W CB -0.001 29.564 29.460 0.175 0.000 1.138 58 W HN -0.063 nan 8.180 nan 0.000 0.515 59 K N 0.864 121.404 120.400 0.234 0.000 1.991 59 K HA -0.204 4.115 4.320 -0.001 0.000 0.212 59 K C -0.334 176.304 176.600 0.063 0.000 1.049 59 K CA 2.370 58.734 56.287 0.128 0.000 0.932 59 K CB -1.381 31.233 32.500 0.189 0.000 0.717 59 K HN 0.007 nan 8.250 nan 0.000 0.441 60 P HA -0.156 nan 4.420 nan 0.000 0.221 60 P C 1.325 178.648 177.300 0.039 0.000 1.150 60 P CA 1.059 64.191 63.100 0.054 0.000 0.800 60 P CB -0.156 31.587 31.700 0.071 0.000 0.787 61 F N 0.107 120.036 119.950 -0.036 0.000 2.102 61 F HA -0.223 4.303 4.527 -0.001 0.000 0.298 61 F C 2.499 178.268 175.800 -0.052 0.000 1.105 61 F CA 1.341 59.353 58.000 0.021 0.000 1.239 61 F CB -0.993 38.095 39.000 0.147 0.000 0.991 61 F HN -0.224 nan 8.300 nan 0.000 0.474 62 Y N 1.403 121.469 120.300 -0.390 0.000 2.224 62 Y HA -0.157 4.392 4.550 -0.001 0.000 0.289 62 Y C 2.321 178.084 175.900 -0.228 0.000 1.146 62 Y CA 1.924 59.801 58.100 -0.372 0.000 1.182 62 Y CB -0.493 37.704 38.460 -0.438 0.000 0.983 62 Y HN 0.091 nan 8.280 nan 0.000 0.524 63 E N -0.229 119.840 120.200 -0.217 0.000 2.268 63 E HA -0.119 4.230 4.350 -0.001 0.000 0.195 63 E C 2.158 178.547 176.600 -0.351 0.000 0.995 63 E CA 0.886 57.138 56.400 -0.245 0.000 0.836 63 E CB -0.191 29.448 29.700 -0.101 0.000 0.763 63 E HN 0.584 nan 8.360 nan 0.000 0.491 64 A N -0.268 122.292 122.820 -0.433 0.000 1.887 64 A HA -0.039 4.281 4.320 -0.001 0.000 0.212 64 A C 1.346 178.448 177.584 -0.804 0.000 1.198 64 A CA 0.682 52.346 52.037 -0.623 0.000 0.628 64 A CB -0.234 18.324 19.000 -0.736 0.000 0.847 64 A HN 0.170 nan 8.150 nan 0.000 0.449 65 Y N -0.399 119.482 120.300 -0.698 0.000 2.467 65 Y HA 0.258 4.808 4.550 -0.001 0.000 0.250 65 Y C 2.344 177.583 175.900 -1.103 0.000 1.155 65 Y CA -0.344 57.255 58.100 -0.835 0.000 1.249 65 Y CB -0.254 37.626 38.460 -0.966 0.000 1.146 65 Y HN 0.304 nan 8.280 nan 0.000 0.524 66 G N -0.308 107.975 108.800 -0.863 0.000 2.475 66 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.220 66 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.220 66 G C 1.790 176.311 174.900 -0.632 0.000 1.125 66 G CA 1.433 45.969 45.100 -0.941 0.000 0.755 66 G HN 0.337 nan 8.290 nan 0.000 0.565 67 S N 0.219 115.610 115.700 -0.515 0.000 2.440 67 S HA -0.124 4.345 4.470 -0.001 0.000 0.238 67 S C 2.228 176.652 174.600 -0.294 0.000 1.010 67 S CA 1.410 59.420 58.200 -0.317 0.000 0.972 67 S CB -0.120 62.921 63.200 -0.265 0.000 0.774 67 S HN 0.405 nan 8.310 nan 0.000 0.501 68 Q N -0.397 119.111 119.800 -0.487 0.000 2.424 68 Q HA 0.245 4.585 4.340 -0.001 0.000 0.204 68 Q C -0.541 175.299 176.000 -0.267 0.000 0.933 68 Q CA 0.376 55.929 55.803 -0.416 0.000 0.929 68 Q CB 0.134 28.576 28.738 -0.493 0.000 1.037 68 Q HN 0.398 nan 8.270 nan 0.000 0.511 69 F N -0.147 119.778 119.950 -0.042 0.000 2.404 69 F HA 0.302 4.828 4.527 -0.001 0.000 0.339 69 F C 1.141 176.999 175.800 0.097 0.000 1.105 69 F CA -1.116 56.919 58.000 0.057 0.000 1.087 69 F CB 1.055 40.217 39.000 0.270 0.000 1.143 69 F HN -0.047 nan 8.300 nan 0.000 0.491 70 E N 0.215 120.596 120.200 0.303 0.000 2.132 70 E HA 0.076 4.425 4.350 -0.001 0.000 0.193 70 E C -0.502 176.223 176.600 0.208 0.000 0.951 70 E CA 0.483 57.002 56.400 0.200 0.000 0.843 70 E CB 0.409 30.198 29.700 0.148 0.000 0.807 70 E HN 0.512 nan 8.360 nan 0.000 0.467 71 D N 0.164 120.702 120.400 0.230 0.000 2.671 71 D HA 0.457 5.096 4.640 -0.001 0.000 0.232 71 D C -0.973 175.452 176.300 0.208 0.000 1.114 71 D CA -0.443 53.667 54.000 0.183 0.000 0.858 71 D CB 2.964 43.845 40.800 0.135 0.000 1.544 71 D HN -0.022 nan 8.370 nan 0.000 0.471 72 I N 0.180 120.847 120.570 0.161 0.000 2.692 72 I HA 0.242 4.411 4.170 -0.001 0.000 0.293 72 I C -1.636 174.509 176.117 0.046 0.000 1.200 72 I CA -0.423 60.955 61.300 0.130 0.000 1.036 72 I CB 2.225 40.333 38.000 0.180 0.000 1.258 72 I HN 0.086 nan 8.210 nan 0.000 0.421 73 E N 7.495 127.704 120.200 0.015 0.000 2.272 73 E HA 0.557 4.907 4.350 -0.001 0.000 0.269 73 E C -1.353 175.203 176.600 -0.074 0.000 0.877 73 E CA -0.496 55.878 56.400 -0.043 0.000 0.755 73 E CB 2.997 32.625 29.700 -0.119 0.000 1.192 73 E HN 0.514 nan 8.360 nan 0.000 0.422 74 I N 1.980 122.475 120.570 -0.124 0.000 2.465 74 I HA 0.329 4.498 4.170 -0.001 0.000 0.291 74 I C 0.229 176.259 176.117 -0.145 0.000 1.014 74 I CA -0.439 60.739 61.300 -0.205 0.000 1.093 74 I CB 1.719 39.576 38.000 -0.239 0.000 1.267 74 I HN 0.310 nan 8.210 nan 0.000 0.431 78 R N 1.209 121.718 120.500 0.017 0.000 2.193 78 R HA -0.046 4.293 4.340 -0.001 0.000 0.229 78 R C 1.780 178.104 176.300 0.040 0.000 1.110 78 R CA 0.861 56.974 56.100 0.022 0.000 0.988 78 R CB 0.119 30.429 30.300 0.016 0.000 0.871 78 R HN 0.270 nan 8.270 nan 0.000 0.458 79 R N 0.307 120.838 120.500 0.052 0.000 2.241 79 R HA -0.038 4.302 4.340 -0.001 0.000 0.224 79 R C 1.516 177.869 176.300 0.089 0.000 1.101 79 R CA 0.649 56.794 56.100 0.074 0.000 0.995 79 R CB -0.162 30.181 30.300 0.073 0.000 0.870 79 R HN 0.281 nan 8.270 nan 0.000 0.463 80 N N 0.314 119.055 118.700 0.069 0.000 2.443 80 N HA -0.099 4.640 4.740 -0.001 0.000 0.184 80 N C 0.970 176.522 175.510 0.070 0.000 1.037 80 N CA 1.577 54.668 53.050 0.068 0.000 0.896 80 N CB 0.188 38.705 38.487 0.049 0.000 0.959 80 N HN 0.238 nan 8.380 nan 0.000 0.442 81 S N -1.646 114.095 115.700 0.067 0.000 2.846 81 S HA 0.475 4.944 4.470 -0.001 0.000 0.249 81 S C 0.205 174.849 174.600 0.073 0.000 1.028 81 S CA -0.774 57.464 58.200 0.063 0.000 1.043 81 S CB 0.578 63.801 63.200 0.039 0.000 0.990 81 S HN 0.212 nan 8.310 nan 0.000 0.564 82 A N 1.741 124.620 122.820 0.097 0.000 2.331 82 A HA 0.782 5.102 4.320 -0.001 0.000 0.283 82 A C -0.258 177.395 177.584 0.115 0.000 1.142 82 A CA -0.556 51.530 52.037 0.082 0.000 0.812 82 A CB 0.207 19.248 19.000 0.069 0.000 1.074 82 A HN 0.595 nan 8.150 nan 0.000 0.497 83 I N 3.505 124.081 120.570 0.010 0.000 2.509 83 I HA 0.351 4.520 4.170 -0.001 0.000 0.293 83 I C -1.916 174.073 176.117 -0.214 0.000 1.020 83 I CA -2.039 59.192 61.300 -0.115 0.000 1.088 83 I CB 2.181 40.157 38.000 -0.040 0.000 1.267 83 I HN 0.553 nan 8.210 nan 0.000 0.430 84 P HA 0.031 nan 4.420 nan 0.000 0.269 84 P C 0.254 177.447 177.300 -0.177 0.000 1.209 84 P CA -0.399 62.534 63.100 -0.278 0.000 0.776 84 P CB 1.458 32.938 31.700 -0.367 0.000 0.876 85 L N 1.301 122.455 121.223 -0.116 0.000 2.270 85 L HA 0.068 4.408 4.340 -0.001 0.000 0.210 85 L C 0.893 177.720 176.870 -0.071 0.000 1.104 85 L CA 1.647 56.439 54.840 -0.078 0.000 0.804 85 L CB -0.379 41.646 42.059 -0.058 0.000 0.937 85 L HN 0.452 nan 8.230 nan 0.000 0.450 86 K N -0.864 119.488 120.400 -0.079 0.000 2.499 86 K HA 0.347 4.667 4.320 -0.001 0.000 0.277 86 K C -1.235 175.320 176.600 -0.075 0.000 1.025 86 K CA -0.740 55.508 56.287 -0.065 0.000 0.900 86 K CB 0.871 33.344 32.500 -0.045 0.000 1.494 86 K HN -0.075 nan 8.250 nan 0.000 0.442 87 D N 0.810 121.178 120.400 -0.053 0.000 2.398 87 D HA 0.479 5.118 4.640 -0.001 0.000 0.247 87 D C 0.295 176.574 176.300 -0.036 0.000 1.227 87 D CA -0.392 53.581 54.000 -0.045 0.000 0.980 87 D CB 0.755 41.542 40.800 -0.022 0.000 1.106 87 D HN 0.601 nan 8.370 nan 0.000 0.493 88 L N 0.000 121.209 121.223 -0.024 0.000 2.949 88 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 88 L CA 0.000 54.829 54.840 -0.018 0.000 0.813 88 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 88 L HN 0.000 nan 8.230 nan 0.000 0.502