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 3k6c_1_F DATA FIRST_RESID 4 DATA SEQUENCE DGYFEPTQEL SDETRDXHRA IISLREELEA VDLYNQRVNA CKDKELKAIL DATA SEQUENCE AHNRDEEKEH AAXLLEWIRR CDPAFDKELK DYLFTNKPIA H 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 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.378 176.300 0.130 0.000 2.045 4 D CA 0.000 54.065 54.000 0.108 0.000 0.868 4 D CB 0.000 40.842 40.800 0.069 0.000 0.688 5 G N -0.309 108.589 108.800 0.164 0.000 2.267 5 G HA2 -0.293 3.667 3.960 0.000 0.000 0.257 5 G HA3 -0.293 3.667 3.960 0.000 0.000 0.257 5 G C -0.146 174.785 174.900 0.052 0.000 0.998 5 G CA 0.398 45.634 45.100 0.227 0.000 0.620 5 G HN 0.348 nan 8.290 nan 0.000 0.529 6 Y N 0.046 120.366 120.300 0.032 0.000 2.425 6 Y HA 0.627 5.177 4.550 0.000 0.000 0.347 6 Y C 0.854 176.787 175.900 0.054 0.000 0.976 6 Y CA -0.821 57.232 58.100 -0.078 0.000 1.190 6 Y CB 0.590 38.978 38.460 -0.120 0.000 1.136 6 Y HN 0.040 nan 8.280 nan 0.000 0.517 7 F N 0.301 120.276 119.950 0.041 0.000 2.731 7 F HA 0.200 4.727 4.527 0.000 0.000 0.298 7 F C 0.553 176.365 175.800 0.021 0.000 1.106 7 F CA 0.244 58.259 58.000 0.024 0.000 1.329 7 F CB 0.566 39.568 39.000 0.004 0.000 1.100 7 F HN 0.330 nan 8.300 nan 0.000 0.592 8 E N 0.120 120.429 120.200 0.183 0.000 2.256 8 E HA 0.336 4.686 4.350 0.000 0.000 0.267 8 E C -2.482 174.128 176.600 0.017 0.000 0.892 8 E CA -2.551 53.899 56.400 0.083 0.000 0.775 8 E CB 0.997 30.745 29.700 0.079 0.000 1.207 8 E HN -0.213 nan 8.360 nan 0.000 0.420 9 P HA -0.068 nan 4.420 nan 0.000 0.261 9 P C 1.066 178.288 177.300 -0.130 0.000 1.173 9 P CA 0.461 63.510 63.100 -0.085 0.000 0.760 9 P CB 0.276 31.940 31.700 -0.060 0.000 0.783 10 T N -0.074 114.318 114.554 -0.270 0.000 2.737 10 T HA -0.270 4.080 4.350 0.000 0.000 0.269 10 T C 1.435 176.038 174.700 -0.162 0.000 1.040 10 T CA 1.277 63.166 62.100 -0.350 0.000 1.142 10 T CB -0.658 67.884 68.868 -0.543 0.000 0.861 10 T HN 0.547 nan 8.240 nan 0.000 0.456 11 Q N 1.268 120.997 119.800 -0.119 0.000 2.515 11 Q HA -0.006 4.334 4.340 0.000 0.000 0.212 11 Q C 1.180 177.156 176.000 -0.041 0.000 0.970 11 Q CA 1.058 56.821 55.803 -0.068 0.000 0.941 11 Q CB -0.274 28.429 28.738 -0.057 0.000 0.998 11 Q HN 0.711 nan 8.270 nan 0.000 0.518 12 E N 0.559 120.736 120.200 -0.039 0.000 2.474 12 E HA 0.249 4.599 4.350 0.000 0.000 0.195 12 E C -0.237 176.364 176.600 0.003 0.000 1.039 12 E CA -0.137 56.255 56.400 -0.013 0.000 0.881 12 E CB 0.476 30.172 29.700 -0.008 0.000 0.970 12 E HN 0.300 nan 8.360 nan 0.000 0.486 13 L N 1.281 122.505 121.223 0.002 0.000 2.329 13 L HA 0.286 4.626 4.340 0.000 0.000 0.279 13 L C 0.431 177.324 176.870 0.037 0.000 1.014 13 L CA -0.963 53.897 54.840 0.033 0.000 0.814 13 L CB 1.748 43.845 42.059 0.063 0.000 1.257 13 L HN -0.050 nan 8.230 nan 0.000 0.424 14 S N -0.348 115.381 115.700 0.049 0.000 2.593 14 S HA 0.076 4.546 4.470 0.000 0.000 0.269 14 S C 0.591 175.233 174.600 0.070 0.000 1.334 14 S CA -0.665 57.565 58.200 0.050 0.000 1.015 14 S CB 1.016 64.245 63.200 0.048 0.000 0.912 14 S HN 0.621 nan 8.310 nan 0.000 0.541 15 D N 0.865 121.303 120.400 0.064 0.000 2.158 15 D HA -0.154 4.486 4.640 0.000 0.000 0.197 15 D C 1.697 178.061 176.300 0.106 0.000 0.995 15 D CA 1.661 55.708 54.000 0.079 0.000 0.846 15 D CB -0.242 40.597 40.800 0.064 0.000 0.941 15 D HN 0.866 nan 8.370 nan 0.000 0.456 16 E N -0.181 120.080 120.200 0.102 0.000 2.028 16 E HA -0.134 4.216 4.350 0.000 0.000 0.191 16 E C 1.802 178.490 176.600 0.147 0.000 0.988 16 E CA 1.312 57.788 56.400 0.127 0.000 0.799 16 E CB 0.139 29.895 29.700 0.094 0.000 0.755 16 E HN 0.104 nan 8.360 nan 0.000 0.447 17 T N 0.636 115.263 114.554 0.121 0.000 2.720 17 T HA -0.143 4.207 4.350 0.000 0.000 0.268 17 T C 1.812 176.616 174.700 0.174 0.000 1.037 17 T CA 1.318 63.495 62.100 0.128 0.000 1.144 17 T CB -0.170 68.759 68.868 0.102 0.000 0.864 17 T HN 0.174 nan 8.240 nan 0.000 0.444 18 R N 0.760 121.371 120.500 0.185 0.000 2.115 18 R HA 0.021 4.361 4.340 0.000 0.000 0.230 18 R C 0.682 177.099 176.300 0.195 0.000 1.111 18 R CA 0.628 56.880 56.100 0.253 0.000 0.976 18 R CB -0.116 30.332 30.300 0.247 0.000 0.870 18 R HN 0.395 nan 8.270 nan 0.000 0.445 22 R N 0.831 121.155 120.500 -0.292 0.000 2.103 22 R HA -0.066 4.274 4.340 0.000 0.000 0.242 22 R C 2.199 178.300 176.300 -0.332 0.000 1.142 22 R CA 1.912 57.807 56.100 -0.342 0.000 0.960 22 R CB -0.308 29.862 30.300 -0.217 0.000 0.858 22 R HN 0.389 nan 8.270 nan 0.000 0.439 23 A N 0.622 123.278 122.820 -0.272 0.000 1.897 23 A HA -0.066 4.254 4.320 0.000 0.000 0.215 23 A C 2.118 179.615 177.584 -0.145 0.000 1.181 23 A CA 0.996 52.900 52.037 -0.222 0.000 0.620 23 A CB -0.285 18.641 19.000 -0.124 0.000 0.821 23 A HN 0.174 nan 8.150 nan 0.000 0.443 24 I N -0.697 119.787 120.570 -0.144 0.000 2.286 24 I HA -0.154 4.016 4.170 0.000 0.000 0.245 24 I C 2.388 178.405 176.117 -0.167 0.000 1.104 24 I CA 1.125 62.344 61.300 -0.135 0.000 1.397 24 I CB -0.153 37.781 38.000 -0.109 0.000 1.072 24 I HN 0.392 nan 8.210 nan 0.000 0.417 25 I N 0.186 120.590 120.570 -0.277 0.000 2.252 25 I HA -0.285 3.885 4.170 0.000 0.000 0.245 25 I C 2.555 178.564 176.117 -0.180 0.000 1.102 25 I CA 1.349 62.495 61.300 -0.255 0.000 1.385 25 I CB 0.099 37.850 38.000 -0.414 0.000 1.064 25 I HN 0.122 nan 8.210 nan 0.000 0.414 26 S N 0.834 116.417 115.700 -0.195 0.000 2.383 26 S HA -0.194 4.276 4.470 0.000 0.000 0.229 26 S C 1.768 176.322 174.600 -0.076 0.000 1.030 26 S CA 1.629 59.751 58.200 -0.130 0.000 1.002 26 S CB -0.462 62.647 63.200 -0.151 0.000 0.829 26 S HN 0.463 nan 8.310 nan 0.000 0.467 27 L N 2.115 123.293 121.223 -0.075 0.000 2.027 27 L HA 0.022 4.362 4.340 0.000 0.000 0.206 27 L C 2.133 178.983 176.870 -0.033 0.000 1.074 27 L CA 1.674 56.493 54.840 -0.035 0.000 0.745 27 L CB -0.636 41.403 42.059 -0.033 0.000 0.898 27 L HN 0.074 nan 8.230 nan 0.000 0.433 28 R N -0.180 120.287 120.500 -0.055 0.000 2.103 28 R HA -0.207 4.133 4.340 0.000 0.000 0.242 28 R C 2.186 178.465 176.300 -0.034 0.000 1.142 28 R CA 2.034 58.107 56.100 -0.044 0.000 0.960 28 R CB -0.449 29.819 30.300 -0.053 0.000 0.858 28 R HN 0.540 nan 8.270 nan 0.000 0.439 29 E N 0.012 120.188 120.200 -0.041 0.000 2.106 29 E HA -0.162 4.188 4.350 0.000 0.000 0.192 29 E C 1.985 178.579 176.600 -0.011 0.000 0.984 29 E CA 0.819 57.200 56.400 -0.031 0.000 0.806 29 E CB 0.121 29.798 29.700 -0.038 0.000 0.750 29 E HN 0.259 nan 8.360 nan 0.000 0.458 30 E N 0.614 120.818 120.200 0.007 0.000 2.047 30 E HA -0.138 4.212 4.350 0.000 0.000 0.191 30 E C 2.280 178.892 176.600 0.019 0.000 0.987 30 E CA 0.667 57.089 56.400 0.036 0.000 0.799 30 E CB -0.193 29.548 29.700 0.068 0.000 0.752 30 E HN 0.303 nan 8.360 nan 0.000 0.449 31 L N 0.883 122.110 121.223 0.007 0.000 2.012 31 L HA -0.213 4.127 4.340 0.000 0.000 0.210 31 L C 2.706 179.572 176.870 -0.006 0.000 1.073 31 L CA 1.522 56.364 54.840 0.003 0.000 0.748 31 L CB -0.411 41.647 42.059 -0.002 0.000 0.891 31 L HN 0.195 nan 8.230 nan 0.000 0.431 32 E N 0.311 120.500 120.200 -0.019 0.000 2.085 32 E HA -0.276 4.074 4.350 0.000 0.000 0.194 32 E C 2.186 178.753 176.600 -0.055 0.000 0.994 32 E CA 1.274 57.653 56.400 -0.034 0.000 0.801 32 E CB -0.030 29.646 29.700 -0.040 0.000 0.743 32 E HN 0.453 nan 8.360 nan 0.000 0.453 33 A N 0.639 123.425 122.820 -0.057 0.000 1.892 33 A HA -0.209 4.111 4.320 0.000 0.000 0.218 33 A C 2.448 180.020 177.584 -0.020 0.000 1.188 33 A CA 1.876 53.851 52.037 -0.104 0.000 0.631 33 A CB -0.937 18.055 19.000 -0.013 0.000 0.822 33 A HN 0.253 nan 8.150 nan 0.000 0.447 34 V N 0.467 120.415 119.914 0.056 0.000 2.261 34 V HA -0.265 3.855 4.120 0.000 0.000 0.246 34 V C 2.456 178.589 176.094 0.065 0.000 1.047 34 V CA 2.459 64.814 62.300 0.093 0.000 1.015 34 V CB -0.832 31.017 31.823 0.042 0.000 0.642 34 V HN 0.682 nan 8.190 nan 0.000 0.446 35 D N 0.163 120.574 120.400 0.018 0.000 2.103 35 D HA -0.183 4.457 4.640 0.000 0.000 0.190 35 D C 2.084 178.381 176.300 -0.006 0.000 0.997 35 D CA 1.771 55.773 54.000 0.004 0.000 0.833 35 D CB -0.295 40.498 40.800 -0.012 0.000 0.961 35 D HN 0.365 nan 8.370 nan 0.000 0.447 36 L N -0.707 120.483 121.223 -0.055 0.000 2.012 36 L HA -0.221 4.119 4.340 0.000 0.000 0.210 36 L C 2.633 179.460 176.870 -0.071 0.000 1.073 36 L CA 1.112 55.889 54.840 -0.105 0.000 0.748 36 L CB -0.725 41.211 42.059 -0.205 0.000 0.891 36 L HN 0.141 nan 8.230 nan 0.000 0.431 37 Y N 0.383 120.675 120.300 -0.013 0.000 2.181 37 Y HA -0.262 4.288 4.550 0.000 0.000 0.288 37 Y C 2.636 178.529 175.900 -0.011 0.000 1.146 37 Y CA 1.606 59.698 58.100 -0.013 0.000 1.164 37 Y CB -0.741 37.705 38.460 -0.023 0.000 0.982 37 Y HN 0.319 nan 8.280 nan 0.000 0.515 38 N N 0.274 119.059 118.700 0.142 0.000 2.166 38 N HA -0.170 4.570 4.740 0.000 0.000 0.186 38 N C 1.528 177.071 175.510 0.055 0.000 1.019 38 N CA 1.651 54.748 53.050 0.079 0.000 0.856 38 N CB -0.196 38.321 38.487 0.050 0.000 0.993 38 N HN 0.459 nan 8.380 nan 0.000 0.426 39 Q N -0.273 119.552 119.800 0.041 0.000 2.046 39 Q HA -0.014 4.326 4.340 0.000 0.000 0.200 39 Q C 2.141 178.162 176.000 0.036 0.000 0.975 39 Q CA 1.122 56.940 55.803 0.025 0.000 0.836 39 Q CB -0.110 28.633 28.738 0.007 0.000 0.896 39 Q HN 0.351 nan 8.270 nan 0.000 0.428 40 R N 0.033 120.566 120.500 0.054 0.000 2.148 40 R HA -0.079 4.261 4.340 0.000 0.000 0.227 40 R C 2.243 178.585 176.300 0.071 0.000 1.103 40 R CA 0.782 56.922 56.100 0.066 0.000 0.983 40 R CB -0.126 30.233 30.300 0.099 0.000 0.874 40 R HN 0.077 nan 8.270 nan 0.000 0.451 41 V N 1.324 121.283 119.914 0.077 0.000 2.270 41 V HA -0.257 3.863 4.120 0.000 0.000 0.245 41 V C 2.093 178.208 176.094 0.034 0.000 1.043 41 V CA 1.667 63.998 62.300 0.052 0.000 1.014 41 V CB -0.575 31.275 31.823 0.045 0.000 0.645 41 V HN 0.398 nan 8.190 nan 0.000 0.447 42 N N 0.372 119.091 118.700 0.031 0.000 2.184 42 N HA -0.197 4.543 4.740 0.000 0.000 0.190 42 N C 1.469 176.990 175.510 0.019 0.000 1.011 42 N CA 1.934 54.997 53.050 0.021 0.000 0.867 42 N CB -0.015 38.483 38.487 0.019 0.000 0.993 42 N HN 0.522 nan 8.380 nan 0.000 0.433 43 A N -0.926 121.908 122.820 0.022 0.000 2.288 43 A HA 0.154 4.474 4.320 0.000 0.000 0.216 43 A C 1.022 178.618 177.584 0.020 0.000 1.199 43 A CA -0.317 51.731 52.037 0.018 0.000 0.891 43 A CB -0.229 18.781 19.000 0.016 0.000 0.923 43 A HN 0.357 nan 8.150 nan 0.000 0.500 44 C N 1.142 120.457 119.300 0.025 0.000 2.662 44 C HA 0.333 4.793 4.460 0.000 0.000 0.420 44 C C 1.578 176.579 174.990 0.018 0.000 1.314 44 C CA -0.150 58.883 59.018 0.025 0.000 1.963 44 C CB 0.139 27.898 27.740 0.032 0.000 2.686 44 C HN 0.528 nan 8.230 nan 0.000 0.609 45 K N 2.287 122.697 120.400 0.016 0.000 2.161 45 K HA 0.091 4.411 4.320 0.000 0.000 0.205 45 K C 0.657 177.264 176.600 0.011 0.000 1.035 45 K CA 0.465 56.759 56.287 0.012 0.000 0.970 45 K CB -0.703 31.803 32.500 0.010 0.000 0.866 45 K HN 0.819 nan 8.250 nan 0.000 0.461 46 D N 1.928 122.336 120.400 0.012 0.000 2.424 46 D HA -0.021 4.619 4.640 0.000 0.000 0.244 46 D C 0.489 176.794 176.300 0.009 0.000 1.134 46 D CA 0.348 54.354 54.000 0.010 0.000 0.881 46 D CB 1.221 42.027 40.800 0.010 0.000 1.191 46 D HN -0.048 nan 8.370 nan 0.000 0.445 47 K N 2.459 122.863 120.400 0.006 0.000 2.062 47 K HA -0.129 4.191 4.320 0.000 0.000 0.205 47 K C 1.734 178.334 176.600 0.001 0.000 1.051 47 K CA 0.978 57.267 56.287 0.003 0.000 0.941 47 K CB 0.181 32.681 32.500 0.001 0.000 0.719 47 K HN 0.380 nan 8.250 nan 0.000 0.440 48 E N 1.138 121.338 120.200 -0.001 0.000 2.038 48 E HA -0.205 4.145 4.350 0.000 0.000 0.195 48 E C 1.773 178.372 176.600 -0.002 0.000 1.000 48 E CA 0.844 57.241 56.400 -0.005 0.000 0.803 48 E CB -0.331 29.366 29.700 -0.005 0.000 0.750 48 E HN 0.046 nan 8.360 nan 0.000 0.448 49 L N 1.329 122.556 121.223 0.006 0.000 2.081 49 L HA -0.228 4.112 4.340 0.000 0.000 0.212 49 L C 2.023 178.903 176.870 0.016 0.000 1.080 49 L CA 1.931 56.781 54.840 0.016 0.000 0.754 49 L CB -0.461 41.613 42.059 0.025 0.000 0.893 49 L HN 0.042 nan 8.230 nan 0.000 0.433 50 K N -1.078 119.330 120.400 0.013 0.000 2.026 50 K HA -0.160 4.160 4.320 0.000 0.000 0.208 50 K C 2.025 178.625 176.600 -0.000 0.000 1.048 50 K CA 1.358 57.653 56.287 0.012 0.000 0.929 50 K CB -0.236 32.270 32.500 0.011 0.000 0.713 50 K HN 0.420 nan 8.250 nan 0.000 0.439 51 A N 1.493 124.310 122.820 -0.004 0.000 1.865 51 A HA -0.176 4.144 4.320 0.000 0.000 0.217 51 A C 2.102 179.683 177.584 -0.005 0.000 1.191 51 A CA 1.803 53.835 52.037 -0.008 0.000 0.623 51 A CB -0.757 18.233 19.000 -0.017 0.000 0.826 51 A HN 0.365 nan 8.150 nan 0.000 0.444 52 I N -0.299 120.263 120.570 -0.013 0.000 2.113 52 I HA -0.343 3.828 4.170 0.000 0.000 0.242 52 I C 2.500 178.577 176.117 -0.065 0.000 1.064 52 I CA 1.583 62.880 61.300 -0.006 0.000 1.320 52 I CB -0.548 37.451 38.000 -0.002 0.000 1.028 52 I HN 0.321 nan 8.210 nan 0.000 0.406 53 L N 0.507 121.679 121.223 -0.084 0.000 1.989 53 L HA -0.249 4.091 4.340 0.000 0.000 0.211 53 L C 2.924 179.595 176.870 -0.331 0.000 1.071 53 L CA 1.616 56.337 54.840 -0.198 0.000 0.749 53 L CB -0.831 41.248 42.059 0.033 0.000 0.890 53 L HN 0.284 nan 8.230 nan 0.000 0.431 54 A N -0.957 121.782 122.820 -0.135 0.000 1.908 54 A HA -0.306 4.014 4.320 0.000 0.000 0.218 54 A C 2.283 179.788 177.584 -0.132 0.000 1.181 54 A CA 1.983 53.956 52.037 -0.106 0.000 0.627 54 A CB -1.084 17.895 19.000 -0.034 0.000 0.818 54 A HN 0.602 nan 8.150 nan 0.000 0.445 55 H N 0.310 119.274 119.070 -0.176 0.000 2.267 55 H HA -0.173 4.383 4.556 0.000 0.000 0.297 55 H C 1.875 177.067 175.328 -0.227 0.000 1.080 55 H CA 2.189 58.141 56.048 -0.161 0.000 1.278 55 H CB -0.214 29.476 29.762 -0.120 0.000 1.365 55 H HN 0.424 nan 8.280 nan 0.000 0.489 56 N N 0.869 119.254 118.700 -0.525 0.000 2.104 56 N HA -0.156 4.584 4.740 0.000 0.000 0.190 56 N C 2.259 177.422 175.510 -0.579 0.000 1.024 56 N CA 1.095 53.771 53.050 -0.623 0.000 0.853 56 N CB -0.639 37.375 38.487 -0.789 0.000 1.008 56 N HN 0.422 nan 8.380 nan 0.000 0.424 57 R N 0.828 120.949 120.500 -0.631 0.000 2.083 57 R HA -0.126 4.214 4.340 0.000 0.000 0.237 57 R C 0.692 176.886 176.300 -0.177 0.000 1.137 57 R CA 1.706 57.659 56.100 -0.246 0.000 0.951 57 R CB -0.055 30.169 30.300 -0.127 0.000 0.851 57 R HN 0.173 nan 8.270 nan 0.000 0.434 58 D N -0.130 120.138 120.400 -0.220 0.000 2.234 58 D HA -0.116 4.524 4.640 0.000 0.000 0.205 58 D C 1.621 177.792 176.300 -0.215 0.000 0.962 58 D CA 0.868 54.769 54.000 -0.165 0.000 0.855 58 D CB -0.063 40.666 40.800 -0.120 0.000 0.951 58 D HN 0.410 nan 8.370 nan 0.000 0.500 59 E N 0.668 120.667 120.200 -0.334 0.000 2.106 59 E HA -0.143 4.207 4.350 0.000 0.000 0.192 59 E C 1.564 177.812 176.600 -0.588 0.000 0.984 59 E CA 0.753 56.920 56.400 -0.388 0.000 0.806 59 E CB 0.184 29.626 29.700 -0.431 0.000 0.750 59 E HN 0.269 nan 8.360 nan 0.000 0.458 60 E N 0.047 119.952 120.200 -0.491 0.000 2.274 60 E HA -0.127 4.223 4.350 0.000 0.000 0.194 60 E C 1.709 178.165 176.600 -0.240 0.000 0.996 60 E CA 0.614 56.711 56.400 -0.505 0.000 0.840 60 E CB 0.156 29.756 29.700 -0.167 0.000 0.772 60 E HN 0.124 nan 8.360 nan 0.000 0.491 61 K N 0.800 121.108 120.400 -0.154 0.000 2.147 61 K HA -0.200 4.120 4.320 0.000 0.000 0.205 61 K C 2.083 178.668 176.600 -0.026 0.000 1.049 61 K CA 1.236 57.489 56.287 -0.058 0.000 0.936 61 K CB 0.014 32.488 32.500 -0.044 0.000 0.722 61 K HN 0.139 nan 8.250 nan 0.000 0.446 62 E N 0.945 121.106 120.200 -0.064 0.000 2.031 62 E HA -0.219 4.131 4.350 0.000 0.000 0.193 62 E C 1.678 178.360 176.600 0.136 0.000 0.994 62 E CA 1.328 57.747 56.400 0.032 0.000 0.800 62 E CB -0.064 29.660 29.700 0.040 0.000 0.752 62 E HN 0.511 nan 8.360 nan 0.000 0.447 63 H N -0.263 118.812 119.070 0.008 0.000 2.390 63 H HA -0.155 4.401 4.556 0.000 0.000 0.298 63 H C 2.109 177.445 175.328 0.013 0.000 1.106 63 H CA 0.590 56.642 56.048 0.005 0.000 1.297 63 H CB -0.044 29.715 29.762 -0.005 0.000 1.375 63 H HN 0.335 nan 8.280 nan 0.000 0.509 64 A N 1.872 124.771 122.820 0.131 0.000 1.845 64 A HA 0.041 4.361 4.320 0.000 0.000 0.215 64 A C 1.836 179.476 177.584 0.093 0.000 1.195 64 A CA 0.770 52.857 52.037 0.084 0.000 0.616 64 A CB -0.840 18.191 19.000 0.052 0.000 0.832 64 A HN 0.422 nan 8.150 nan 0.000 0.443 68 L N 1.285 122.601 121.223 0.156 0.000 2.109 68 L HA -0.020 4.320 4.340 0.000 0.000 0.207 68 L C 2.162 179.154 176.870 0.204 0.000 1.086 68 L CA 2.328 57.271 54.840 0.171 0.000 0.760 68 L CB -0.173 41.987 42.059 0.168 0.000 0.910 68 L HN 0.325 nan 8.230 nan 0.000 0.437 69 E N -0.694 119.619 120.200 0.188 0.000 2.051 69 E HA -0.329 4.021 4.350 0.000 0.000 0.192 69 E C 1.979 178.678 176.600 0.165 0.000 0.991 69 E CA 2.038 58.537 56.400 0.165 0.000 0.799 69 E CB -0.835 28.951 29.700 0.144 0.000 0.748 69 E HN 0.571 nan 8.360 nan 0.000 0.449 70 W N 0.774 122.100 121.300 0.043 0.000 2.321 70 W HA -0.170 4.490 4.660 0.000 0.000 0.306 70 W C 1.897 178.432 176.519 0.027 0.000 1.217 70 W CA 2.196 59.557 57.345 0.027 0.000 1.257 70 W CB -0.235 29.230 29.460 0.009 0.000 1.145 70 W HN 0.119 nan 8.180 nan 0.000 0.509 71 I N 1.033 121.756 120.570 0.254 0.000 2.226 71 I HA -0.363 3.807 4.170 0.000 0.000 0.245 71 I C 2.673 178.784 176.117 -0.010 0.000 1.100 71 I CA 2.072 63.434 61.300 0.102 0.000 1.374 71 I CB -0.763 37.281 38.000 0.073 0.000 1.057 71 I HN 0.100 nan 8.210 nan 0.000 0.413 72 R N 1.530 122.083 120.500 0.089 0.000 2.073 72 R HA -0.139 4.201 4.340 0.000 0.000 0.234 72 R C 2.219 178.509 176.300 -0.018 0.000 1.134 72 R CA 1.237 57.407 56.100 0.117 0.000 0.952 72 R CB -0.711 29.679 30.300 0.150 0.000 0.850 72 R HN 0.273 nan 8.270 nan 0.000 0.433 73 R N 0.761 121.191 120.500 -0.117 0.000 2.193 73 R HA -0.073 4.267 4.340 0.000 0.000 0.229 73 R C 1.526 177.688 176.300 -0.230 0.000 1.110 73 R CA 1.400 57.397 56.100 -0.172 0.000 0.988 73 R CB -0.248 29.914 30.300 -0.230 0.000 0.871 73 R HN 0.585 nan 8.270 nan 0.000 0.458 74 C N -1.507 117.605 119.300 -0.313 0.000 2.976 74 C HA 0.346 4.806 4.460 0.000 0.000 0.274 74 C C -0.175 174.731 174.990 -0.141 0.000 1.487 74 C CA -0.975 57.876 59.018 -0.278 0.000 1.789 74 C CB -0.258 27.198 27.740 -0.473 0.000 2.771 74 C HN 0.035 nan 8.230 nan 0.000 0.551 75 D N 1.268 121.633 120.400 -0.058 0.000 2.363 75 D HA 0.323 4.963 4.640 0.000 0.000 0.258 75 D C -1.950 174.388 176.300 0.064 0.000 1.259 75 D CA -1.304 52.712 54.000 0.025 0.000 0.921 75 D CB 1.742 42.587 40.800 0.075 0.000 1.201 75 D HN -0.020 nan 8.370 nan 0.000 0.524 76 P HA -0.107 nan 4.420 nan 0.000 0.216 76 P C 1.115 178.446 177.300 0.052 0.000 1.150 76 P CA 1.087 64.205 63.100 0.029 0.000 0.843 76 P CB 0.374 32.081 31.700 0.012 0.000 0.787 77 A N -1.927 120.939 122.820 0.075 0.000 1.968 77 A HA -0.130 4.191 4.320 0.000 0.000 0.217 77 A C 2.004 179.662 177.584 0.123 0.000 1.169 77 A CA 0.979 53.066 52.037 0.083 0.000 0.638 77 A CB -1.594 17.458 19.000 0.086 0.000 0.812 77 A HN 0.110 nan 8.150 nan 0.000 0.446 78 F N 0.660 120.614 119.950 0.007 0.000 2.293 78 F HA -0.021 4.507 4.527 0.000 0.000 0.297 78 F C 1.802 177.613 175.800 0.019 0.000 1.089 78 F CA 1.343 59.352 58.000 0.014 0.000 1.377 78 F CB -0.153 38.853 39.000 0.010 0.000 1.051 78 F HN 0.372 nan 8.300 nan 0.000 0.511 79 D N 0.118 120.562 120.400 0.074 0.000 2.144 79 D HA -0.230 4.410 4.640 0.000 0.000 0.199 79 D C 2.268 178.541 176.300 -0.044 0.000 0.984 79 D CA 1.466 55.470 54.000 0.007 0.000 0.834 79 D CB -0.185 40.630 40.800 0.026 0.000 0.955 79 D HN 0.264 nan 8.370 nan 0.000 0.465 80 K N 0.159 120.538 120.400 -0.035 0.000 1.991 80 K HA -0.189 4.131 4.320 0.000 0.000 0.212 80 K C 1.955 178.514 176.600 -0.068 0.000 1.049 80 K CA 1.434 57.696 56.287 -0.041 0.000 0.932 80 K CB -0.034 32.454 32.500 -0.019 0.000 0.717 80 K HN 0.030 nan 8.250 nan 0.000 0.441 81 E N 0.851 120.991 120.200 -0.101 0.000 2.118 81 E HA -0.188 4.162 4.350 0.000 0.000 0.195 81 E C 2.143 178.699 176.600 -0.073 0.000 0.992 81 E CA 1.105 57.464 56.400 -0.068 0.000 0.804 81 E CB -0.185 29.432 29.700 -0.139 0.000 0.741 81 E HN 0.420 nan 8.360 nan 0.000 0.458 82 L N 0.397 121.476 121.223 -0.239 0.000 2.156 82 L HA -0.114 4.226 4.340 0.000 0.000 0.208 82 L C 2.384 179.225 176.870 -0.048 0.000 1.095 82 L CA 0.998 55.734 54.840 -0.173 0.000 0.770 82 L CB -0.243 41.687 42.059 -0.216 0.000 0.914 82 L HN -0.002 nan 8.230 nan 0.000 0.439 83 K N -0.127 120.247 120.400 -0.044 0.000 2.097 83 K HA -0.135 4.185 4.320 0.000 0.000 0.205 83 K C 1.634 178.204 176.600 -0.049 0.000 1.050 83 K CA 1.215 57.491 56.287 -0.018 0.000 0.938 83 K CB -0.049 32.438 32.500 -0.022 0.000 0.718 83 K HN 0.203 nan 8.250 nan 0.000 0.442 84 D N -0.467 119.874 120.400 -0.098 0.000 2.144 84 D HA -0.120 4.520 4.640 0.000 0.000 0.200 84 D C 1.484 177.572 176.300 -0.354 0.000 0.978 84 D CA 1.394 55.242 54.000 -0.253 0.000 0.833 84 D CB 0.030 40.609 40.800 -0.368 0.000 0.961 84 D HN 0.274 nan 8.370 nan 0.000 0.470 85 Y N -0.174 120.071 120.300 -0.091 0.000 2.522 85 Y HA 0.272 4.822 4.550 0.000 0.000 0.277 85 Y C 1.115 176.948 175.900 -0.111 0.000 1.104 85 Y CA -0.238 57.805 58.100 -0.095 0.000 1.260 85 Y CB 0.364 38.757 38.460 -0.111 0.000 1.151 85 Y HN -0.205 nan 8.280 nan 0.000 0.539 86 L N 0.469 121.694 121.223 0.003 0.000 2.395 86 L HA 0.123 4.463 4.340 0.000 0.000 0.269 86 L C -0.373 176.437 176.870 -0.100 0.000 1.133 86 L CA -0.534 54.190 54.840 -0.192 0.000 0.812 86 L CB 0.118 41.984 42.059 -0.321 0.000 1.125 86 L HN 0.232 nan 8.230 nan 0.000 0.452 87 F N 0.013 119.975 119.950 0.019 0.000 2.943 87 F HA -0.232 4.295 4.527 0.000 0.000 0.258 87 F C 0.621 176.423 175.800 0.003 0.000 0.995 87 F CA 0.725 58.731 58.000 0.010 0.000 0.896 87 F CB -2.395 36.608 39.000 0.005 0.000 0.821 87 F HN 0.578 nan 8.300 nan 0.000 0.828 88 T N -3.096 111.506 114.554 0.080 0.000 2.930 88 T HA 0.634 4.984 4.350 0.000 0.000 0.290 88 T C 0.601 175.325 174.700 0.040 0.000 1.052 88 T CA -0.329 61.802 62.100 0.051 0.000 1.017 88 T CB 2.227 71.103 68.868 0.014 0.000 1.137 88 T HN 0.204 nan 8.240 nan 0.000 0.511 89 N N -0.801 117.917 118.700 0.029 0.000 2.177 89 N HA 0.121 4.861 4.740 0.000 0.000 0.218 89 N C -0.008 175.512 175.510 0.017 0.000 1.182 89 N CA -0.806 52.259 53.050 0.025 0.000 0.882 89 N CB 0.119 38.621 38.487 0.026 0.000 1.052 89 N HN 0.795 nan 8.380 nan 0.000 0.519 90 K N 0.372 120.778 120.400 0.011 0.000 2.154 90 K HA 0.462 4.782 4.320 0.000 0.000 0.264 90 K C -2.348 174.264 176.600 0.021 0.000 1.008 90 K CA -1.671 54.619 56.287 0.006 0.000 0.937 90 K CB 0.050 32.540 32.500 -0.016 0.000 1.002 90 K HN -0.136 nan 8.250 nan 0.000 0.469 91 P HA -0.035 nan 4.420 nan 0.000 0.267 91 P C 0.393 177.730 177.300 0.062 0.000 1.200 91 P CA -0.348 62.775 63.100 0.038 0.000 0.772 91 P CB 0.333 32.054 31.700 0.035 0.000 0.855 92 I N 0.259 120.877 120.570 0.081 0.000 2.364 92 I HA 0.125 4.295 4.170 0.000 0.000 0.241 92 I C 1.202 177.389 176.117 0.116 0.000 1.082 92 I CA 1.002 62.384 61.300 0.136 0.000 1.401 92 I CB -1.641 36.400 38.000 0.068 0.000 1.126 92 I HN 0.329 nan 8.210 nan 0.000 0.429 93 A N 0.091 122.953 122.820 0.070 0.000 2.486 93 A HA 0.695 5.015 4.320 0.000 0.000 0.277 93 A C -0.609 177.063 177.584 0.147 0.000 1.282 93 A CA -0.312 51.764 52.037 0.065 0.000 0.784 93 A CB 1.124 20.172 19.000 0.080 0.000 1.350 93 A HN 0.502 nan 8.150 nan 0.000 0.454 94 H N 0.000 119.082 119.070 0.019 0.000 2.539 94 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 94 H CA 0.000 56.056 56.048 0.014 0.000 1.023 94 H CB 0.000 29.770 29.762 0.014 0.000 1.292 94 H HN 0.000 nan 8.280 nan 0.000 0.496