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 1u9m_1_C DATA FIRST_RESID 3 DATA SEQUENCE AVKYYTLEEI QKHNNSKSTW LILHYKVYDL TKFLEEHPGG EEVLREQAGG DATA SEQUENCE DATENWEDVG HSTDARELSK TFIIGELHPD DR 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.477 177.584 -0.178 0.000 1.274 3 A CA 0.000 51.959 52.037 -0.129 0.000 0.836 3 A CB 0.000 18.934 19.000 -0.110 0.000 0.831 4 V N 0.796 120.547 119.914 -0.272 0.000 3.077 4 V HA 0.732 4.894 4.120 0.070 0.000 0.299 4 V C -1.164 174.631 176.094 -0.498 0.000 1.276 4 V CA -0.561 61.512 62.300 -0.379 0.000 0.993 4 V CB 2.082 33.607 31.823 -0.496 0.000 1.076 4 V HN 1.186 nan 8.190 nan 0.000 0.434 5 K N 4.479 124.637 120.400 -0.403 0.000 2.265 5 K HA 0.592 4.955 4.320 0.070 0.000 0.267 5 K C -1.959 174.449 176.600 -0.320 0.000 0.994 5 K CA -0.467 55.599 56.287 -0.367 0.000 0.860 5 K CB 1.052 33.396 32.500 -0.260 0.000 1.099 5 K HN 0.644 nan 8.250 nan 0.000 0.448 6 Y N 2.868 123.055 120.300 -0.188 0.000 2.360 6 Y HA 0.340 4.932 4.550 0.070 0.000 0.337 6 Y C -0.746 175.075 175.900 -0.130 0.000 1.039 6 Y CA -0.758 57.289 58.100 -0.088 0.000 1.109 6 Y CB 1.089 39.496 38.460 -0.088 0.000 1.201 6 Y HN 0.427 nan 8.280 nan 0.000 0.458 7 Y N 0.105 120.585 120.300 0.300 0.000 2.429 7 Y HA 0.480 5.072 4.550 0.070 0.000 0.342 7 Y C 0.482 176.531 175.900 0.248 0.000 1.004 7 Y CA -1.238 57.016 58.100 0.256 0.000 1.075 7 Y CB 1.845 40.454 38.460 0.247 0.000 1.214 7 Y HN 0.583 nan 8.280 nan 0.000 0.455 8 T N -0.476 114.289 114.554 0.353 0.000 2.899 8 T HA 0.255 4.648 4.350 0.070 0.000 0.284 8 T C 1.078 175.907 174.700 0.215 0.000 1.004 8 T CA -0.798 61.431 62.100 0.214 0.000 1.043 8 T CB 0.944 69.871 68.868 0.099 0.000 1.013 8 T HN 0.786 nan 8.240 nan 0.000 0.518 9 L N 0.342 121.653 121.223 0.147 0.000 2.079 9 L HA -0.111 4.271 4.340 0.070 0.000 0.210 9 L C 2.942 179.876 176.870 0.107 0.000 1.081 9 L CA 1.853 56.770 54.840 0.128 0.000 0.752 9 L CB -0.458 41.653 42.059 0.087 0.000 0.896 9 L HN 0.966 nan 8.230 nan 0.000 0.433 10 E N 0.016 120.265 120.200 0.082 0.000 2.097 10 E HA -0.282 4.110 4.350 0.070 0.000 0.196 10 E C 1.883 178.520 176.600 0.063 0.000 1.000 10 E CA 1.795 58.227 56.400 0.053 0.000 0.804 10 E CB 0.080 29.801 29.700 0.036 0.000 0.740 10 E HN 0.566 nan 8.360 nan 0.000 0.454 11 E N 0.218 120.497 120.200 0.131 0.000 2.028 11 E HA -0.174 4.218 4.350 0.070 0.000 0.191 11 E C 2.298 178.989 176.600 0.152 0.000 0.988 11 E CA 1.256 57.756 56.400 0.166 0.000 0.799 11 E CB -0.165 29.742 29.700 0.346 0.000 0.755 11 E HN 0.367 nan 8.360 nan 0.000 0.447 12 I N 1.416 122.136 120.570 0.250 0.000 2.208 12 I HA -0.321 3.891 4.170 0.070 0.000 0.245 12 I C 2.387 178.558 176.117 0.090 0.000 1.097 12 I CA 1.327 62.788 61.300 0.269 0.000 1.363 12 I CB -0.328 37.847 38.000 0.291 0.000 1.051 12 I HN 0.106 nan 8.210 nan 0.000 0.413 13 Q N 0.654 120.478 119.800 0.041 0.000 2.364 13 Q HA -0.191 4.191 4.340 0.070 0.000 0.209 13 Q C 1.929 177.863 176.000 -0.110 0.000 0.977 13 Q CA 1.080 56.873 55.803 -0.018 0.000 0.885 13 Q CB -0.036 28.698 28.738 -0.007 0.000 0.941 13 Q HN 0.495 nan 8.270 nan 0.000 0.464 14 K N -0.295 119.978 120.400 -0.211 0.000 2.366 14 K HA -0.018 4.344 4.320 0.070 0.000 0.198 14 K C 0.176 176.420 176.600 -0.592 0.000 1.044 14 K CA 0.454 56.509 56.287 -0.386 0.000 0.973 14 K CB 0.305 32.518 32.500 -0.478 0.000 0.767 14 K HN 0.273 nan 8.250 nan 0.000 0.475 15 H N 1.043 119.875 119.070 -0.397 0.000 2.638 15 H HA 0.076 4.676 4.556 0.074 0.000 0.242 15 H C 0.112 175.292 175.328 -0.248 0.000 1.610 15 H CA -0.005 55.739 56.048 -0.506 0.000 1.275 15 H CB 0.149 29.178 29.762 -1.222 0.000 1.583 15 H HN 0.378 nan 8.280 nan 0.000 0.556 16 N N 0.895 119.528 118.700 -0.111 0.000 2.503 16 N HA -0.125 4.657 4.740 0.070 0.000 0.210 16 N C 0.297 175.786 175.510 -0.035 0.000 1.077 16 N CA -0.314 52.707 53.050 -0.048 0.000 0.855 16 N CB -0.049 38.407 38.487 -0.053 0.000 1.323 16 N HN 0.270 nan 8.380 nan 0.000 0.452 17 N N 0.454 119.122 118.700 -0.054 0.000 2.340 17 N HA -0.007 4.775 4.740 0.070 0.000 0.236 17 N C 0.713 176.215 175.510 -0.014 0.000 1.296 17 N CA 0.243 53.272 53.050 -0.035 0.000 0.896 17 N CB 0.456 38.915 38.487 -0.047 0.000 1.127 17 N HN 0.274 nan 8.380 nan 0.000 0.442 18 S N -1.355 114.341 115.700 -0.007 0.000 2.537 18 S HA -0.125 4.387 4.470 0.070 0.000 0.240 18 S C 1.424 176.030 174.600 0.010 0.000 0.981 18 S CA 0.619 58.821 58.200 0.003 0.000 0.948 18 S CB -0.266 62.934 63.200 0.000 0.000 0.759 18 S HN 0.578 nan 8.310 nan 0.000 0.531 19 K N 1.452 121.854 120.400 0.005 0.000 2.243 19 K HA 0.255 4.617 4.320 0.070 0.000 0.201 19 K C 0.311 176.933 176.600 0.036 0.000 1.051 19 K CA 0.417 56.713 56.287 0.014 0.000 0.970 19 K CB 0.132 32.632 32.500 -0.001 0.000 0.755 19 K HN 0.320 nan 8.250 nan 0.000 0.465 20 S N -0.259 115.461 115.700 0.034 0.000 2.614 20 S HA 0.305 4.817 4.470 0.070 0.000 0.259 20 S C -1.563 173.070 174.600 0.054 0.000 1.118 20 S CA -0.704 57.541 58.200 0.075 0.000 1.065 20 S CB 0.968 64.230 63.200 0.103 0.000 1.121 20 S HN 0.038 nan 8.310 nan 0.000 0.458 21 T N 5.503 120.136 114.554 0.132 0.000 2.809 21 T HA 0.546 4.938 4.350 0.070 0.000 0.296 21 T C -1.261 173.637 174.700 0.329 0.000 1.015 21 T CA -0.294 61.890 62.100 0.140 0.000 0.954 21 T CB 0.248 69.158 68.868 0.070 0.000 0.950 21 T HN 0.528 nan 8.240 nan 0.000 0.450 22 W N 3.876 125.163 121.300 -0.022 0.000 2.719 22 W HA 0.815 5.519 4.660 0.073 0.000 0.352 22 W C -0.718 175.766 176.519 -0.058 0.000 1.085 22 W CA -1.479 55.823 57.345 -0.073 0.000 1.187 22 W CB 1.005 30.392 29.460 -0.123 0.000 1.417 22 W HN 0.538 nan 8.180 nan 0.000 0.557 23 L N -0.154 121.163 121.223 0.157 0.000 2.671 23 L HA 0.696 5.078 4.340 0.070 0.000 0.259 23 L C -1.354 175.534 176.870 0.030 0.000 1.021 23 L CA -1.387 53.481 54.840 0.048 0.000 0.871 23 L CB 1.172 43.199 42.059 -0.054 0.000 1.472 23 L HN 0.303 nan 8.230 nan 0.000 0.410 24 I N 1.935 122.497 120.570 -0.014 0.000 2.377 24 I HA 0.602 4.814 4.170 0.070 0.000 0.293 24 I C -0.888 175.132 176.117 -0.161 0.000 0.987 24 I CA -0.505 60.790 61.300 -0.008 0.000 1.185 24 I CB 1.648 39.655 38.000 0.011 0.000 1.341 24 I HN 0.417 nan 8.210 nan 0.000 0.455 25 L N 6.181 127.314 121.223 -0.151 0.000 2.404 25 L HA 0.442 4.824 4.340 0.070 0.000 0.272 25 L C -0.439 176.358 176.870 -0.122 0.000 0.980 25 L CA -0.821 53.795 54.840 -0.374 0.000 0.836 25 L CB 1.075 42.633 42.059 -0.835 0.000 1.238 25 L HN 0.654 nan 8.230 nan 0.000 0.408 26 H N 4.005 122.956 119.070 -0.198 0.000 2.626 26 H HA -0.227 4.370 4.556 0.068 0.000 0.317 26 H C -0.031 175.200 175.328 -0.162 0.000 1.140 26 H CA 1.036 56.928 56.048 -0.261 0.000 1.134 26 H CB -1.322 28.430 29.762 -0.016 0.000 1.486 26 H HN 0.818 nan 8.280 nan 0.000 0.417 27 Y N -3.782 116.604 120.300 0.143 0.000 4.916 27 Y HA -0.311 4.281 4.550 0.070 0.000 0.247 27 Y C 0.897 176.867 175.900 0.118 0.000 0.962 27 Y CA 1.393 59.563 58.100 0.117 0.000 1.933 27 Y CB -1.103 37.420 38.460 0.105 0.000 1.451 27 Y HN 0.222 nan 8.280 nan 0.000 0.539 28 K N 0.934 121.465 120.400 0.217 0.000 2.138 28 K HA 0.708 5.071 4.320 0.070 0.000 0.263 28 K C -0.042 176.607 176.600 0.080 0.000 0.965 28 K CA -0.774 55.575 56.287 0.104 0.000 0.868 28 K CB 2.272 34.783 32.500 0.020 0.000 1.083 28 K HN -0.101 nan 8.250 nan 0.000 0.443 29 V N 3.826 123.686 119.914 -0.090 0.000 2.394 29 V HA 0.294 4.456 4.120 0.070 0.000 0.282 29 V C -0.935 174.947 176.094 -0.353 0.000 1.031 29 V CA -0.750 61.465 62.300 -0.142 0.000 0.881 29 V CB 0.416 32.058 31.823 -0.301 0.000 0.982 29 V HN 0.497 nan 8.190 nan 0.000 0.451 30 Y N 1.869 121.982 120.300 -0.312 0.000 2.364 30 Y HA 0.499 5.085 4.550 0.061 0.000 0.340 30 Y C 0.009 175.683 175.900 -0.377 0.000 0.975 30 Y CA -1.525 56.394 58.100 -0.301 0.000 1.089 30 Y CB 1.505 39.814 38.460 -0.251 0.000 1.192 30 Y HN 0.607 nan 8.280 nan 0.000 0.454 31 D N 3.723 123.951 120.400 -0.287 0.000 2.412 31 D HA 0.272 4.954 4.640 0.070 0.000 0.224 31 D C -0.201 176.022 176.300 -0.128 0.000 1.093 31 D CA -0.097 53.713 54.000 -0.316 0.000 0.850 31 D CB 0.767 41.292 40.800 -0.457 0.000 1.046 31 D HN 0.646 nan 8.370 nan 0.000 0.507 32 L N 3.043 124.205 121.223 -0.102 0.000 2.700 32 L HA 0.092 4.474 4.340 0.070 0.000 0.234 32 L C 1.893 178.705 176.870 -0.097 0.000 1.156 32 L CA -0.156 54.527 54.840 -0.262 0.000 0.946 32 L CB -0.040 41.894 42.059 -0.209 0.000 1.216 32 L HN 0.322 nan 8.230 nan 0.000 0.493 33 T N 0.231 114.797 114.554 0.021 0.000 2.592 33 T HA -0.330 4.062 4.350 0.070 0.000 0.267 33 T C 1.854 176.574 174.700 0.033 0.000 1.060 33 T CA 1.902 64.039 62.100 0.061 0.000 1.167 33 T CB -0.109 68.829 68.868 0.118 0.000 0.863 33 T HN 0.314 nan 8.240 nan 0.000 0.431 34 K N -0.210 120.215 120.400 0.043 0.000 2.439 34 K HA 0.037 4.399 4.320 0.070 0.000 0.197 34 K C 1.698 178.343 176.600 0.075 0.000 1.041 34 K CA 0.605 56.936 56.287 0.074 0.000 0.970 34 K CB -0.150 32.434 32.500 0.141 0.000 0.773 34 K HN 0.418 nan 8.250 nan 0.000 0.479 35 F N 0.731 120.556 119.950 -0.208 0.000 2.746 35 F HA 0.148 4.694 4.527 0.031 0.000 0.297 35 F C 1.292 177.025 175.800 -0.113 0.000 1.113 35 F CA -0.082 57.785 58.000 -0.222 0.000 1.367 35 F CB 0.282 38.895 39.000 -0.645 0.000 1.111 35 F HN -0.110 nan 8.300 nan 0.000 0.590 36 L N 0.260 121.429 121.223 -0.090 0.000 2.051 36 L HA -0.284 4.098 4.340 0.070 0.000 0.214 36 L C 1.837 178.626 176.870 -0.135 0.000 1.076 36 L CA 1.940 56.726 54.840 -0.089 0.000 0.758 36 L CB -0.633 41.408 42.059 -0.031 0.000 0.890 36 L HN 0.231 nan 8.230 nan 0.000 0.433 37 E N -0.760 119.351 120.200 -0.148 0.000 2.385 37 E HA -0.090 4.302 4.350 0.070 0.000 0.194 37 E C 1.569 178.054 176.600 -0.193 0.000 1.013 37 E CA 0.252 56.576 56.400 -0.126 0.000 0.866 37 E CB 0.208 29.865 29.700 -0.071 0.000 0.832 37 E HN 0.512 nan 8.360 nan 0.000 0.500 38 E N 0.230 120.209 120.200 -0.367 0.000 2.474 38 E HA -0.007 4.385 4.350 0.070 0.000 0.195 38 E C 0.178 176.455 176.600 -0.538 0.000 1.039 38 E CA -0.110 56.054 56.400 -0.393 0.000 0.881 38 E CB 0.182 29.689 29.700 -0.322 0.000 0.970 38 E HN 0.286 nan 8.360 nan 0.000 0.486 39 H N 1.987 120.575 119.070 -0.804 0.000 3.026 39 H HA 0.017 4.612 4.556 0.066 0.000 0.289 39 H C -1.753 173.505 175.328 -0.116 0.000 1.022 39 H CA -1.554 54.216 56.048 -0.463 0.000 1.477 39 H CB 1.075 30.710 29.762 -0.212 0.000 1.510 39 H HN -0.085 nan 8.280 nan 0.000 0.535 40 P HA -0.099 nan 4.420 nan 0.000 0.220 40 P C 1.139 178.219 177.300 -0.367 0.000 1.144 40 P CA 1.368 64.332 63.100 -0.227 0.000 0.800 40 P CB 0.155 31.804 31.700 -0.085 0.000 0.772 41 G N -1.691 106.602 108.800 -0.845 0.000 3.233 41 G HA2 0.427 4.429 3.960 0.070 0.000 0.227 41 G HA3 0.427 4.429 3.960 0.070 0.000 0.227 41 G C 0.531 175.303 174.900 -0.213 0.000 1.175 41 G CA 0.233 45.017 45.100 -0.526 0.000 0.781 41 G HN 0.531 nan 8.290 nan 0.000 0.542 42 G N 0.494 109.200 108.800 -0.156 0.000 2.730 42 G HA2 -0.144 3.858 3.960 0.070 0.000 0.686 42 G HA3 -0.144 3.858 3.960 0.070 0.000 0.686 42 G C 0.528 175.539 174.900 0.186 0.000 1.343 42 G CA 0.140 45.256 45.100 0.025 0.000 0.826 42 G HN 0.532 nan 8.290 nan 0.000 0.582 43 E N -0.438 119.818 120.200 0.092 0.000 2.216 43 E HA 0.048 4.440 4.350 0.070 0.000 0.192 43 E C 1.841 178.482 176.600 0.069 0.000 0.973 43 E CA 0.850 57.297 56.400 0.079 0.000 0.851 43 E CB 0.021 29.735 29.700 0.024 0.000 0.804 43 E HN 0.696 nan 8.360 nan 0.000 0.477 44 E N 1.252 121.486 120.200 0.057 0.000 2.097 44 E HA -0.213 4.179 4.350 0.070 0.000 0.196 44 E C 2.111 178.745 176.600 0.056 0.000 1.000 44 E CA 1.476 57.902 56.400 0.044 0.000 0.804 44 E CB 0.020 29.739 29.700 0.033 0.000 0.740 44 E HN 0.227 nan 8.360 nan 0.000 0.454 45 V N 0.611 120.579 119.914 0.091 0.000 2.515 45 V HA -0.187 3.975 4.120 0.070 0.000 0.250 45 V C 2.113 178.254 176.094 0.079 0.000 1.058 45 V CA 1.308 63.669 62.300 0.102 0.000 1.064 45 V CB -0.151 31.771 31.823 0.165 0.000 0.675 45 V HN 0.318 nan 8.190 nan 0.000 0.461 46 L N -0.733 120.530 121.223 0.067 0.000 2.068 46 L HA -0.068 4.314 4.340 0.070 0.000 0.204 46 L C 2.745 179.618 176.870 0.005 0.000 1.076 46 L CA 1.532 56.374 54.840 0.003 0.000 0.753 46 L CB -0.588 41.449 42.059 -0.037 0.000 0.910 46 L HN 0.185 nan 8.230 nan 0.000 0.439 47 R N 0.035 120.544 120.500 0.016 0.000 2.115 47 R HA -0.185 4.197 4.340 0.070 0.000 0.230 47 R C 2.152 178.458 176.300 0.010 0.000 1.111 47 R CA 1.192 57.299 56.100 0.011 0.000 0.976 47 R CB -0.249 30.057 30.300 0.010 0.000 0.870 47 R HN 0.381 nan 8.270 nan 0.000 0.445 48 E N 0.604 120.814 120.200 0.016 0.000 2.204 48 E HA -0.209 4.183 4.350 0.070 0.000 0.195 48 E C 1.293 177.899 176.600 0.010 0.000 0.990 48 E CA 1.039 57.448 56.400 0.014 0.000 0.821 48 E CB 0.291 30.004 29.700 0.021 0.000 0.750 48 E HN 0.274 nan 8.360 nan 0.000 0.477 49 Q N -0.402 119.404 119.800 0.009 0.000 2.352 49 Q HA 0.232 4.614 4.340 0.070 0.000 0.212 49 Q C 0.295 176.295 176.000 0.000 0.000 0.888 49 Q CA 0.481 56.285 55.803 0.001 0.000 0.934 49 Q CB 0.644 29.378 28.738 -0.007 0.000 1.093 49 Q HN 0.213 nan 8.270 nan 0.000 0.523 50 A N 0.657 123.480 122.820 0.005 0.000 2.584 50 A HA 0.323 4.685 4.320 0.070 0.000 0.239 50 A C 1.299 178.897 177.584 0.023 0.000 1.043 50 A CA 1.236 53.285 52.037 0.020 0.000 0.756 50 A CB -0.387 18.623 19.000 0.017 0.000 0.963 50 A HN 0.561 nan 8.150 nan 0.000 0.511 51 G N 1.044 109.875 108.800 0.053 0.000 2.176 51 G HA2 0.150 4.152 3.960 0.070 0.000 0.253 51 G HA3 0.150 4.152 3.960 0.070 0.000 0.253 51 G C 0.896 175.825 174.900 0.049 0.000 0.979 51 G CA 0.691 45.821 45.100 0.049 0.000 0.641 51 G HN 2.280 nan 8.290 nan 0.000 0.530 52 G N -1.230 107.592 108.800 0.038 0.000 2.975 52 G HA2 0.536 4.539 3.960 0.070 0.000 0.291 52 G HA3 0.536 4.539 3.960 0.070 0.000 0.291 52 G C -1.768 173.135 174.900 0.005 0.000 1.334 52 G CA 0.258 45.374 45.100 0.026 0.000 0.843 52 G HN 0.237 nan 8.290 nan 0.000 0.548 53 D N 0.371 120.764 120.400 -0.012 0.000 2.295 53 D HA 0.492 5.174 4.640 0.070 0.000 0.248 53 D C 0.594 176.853 176.300 -0.068 0.000 1.154 53 D CA -0.028 53.940 54.000 -0.053 0.000 0.857 53 D CB 1.502 42.269 40.800 -0.056 0.000 1.117 53 D HN 0.438 nan 8.370 nan 0.000 0.468 54 A N 3.174 125.928 122.820 -0.109 0.000 2.535 54 A HA 0.134 4.496 4.320 0.070 0.000 0.273 54 A C 1.704 179.236 177.584 -0.086 0.000 1.267 54 A CA -0.217 51.770 52.037 -0.084 0.000 0.940 54 A CB 0.100 19.045 19.000 -0.091 0.000 1.101 54 A HN 0.565 nan 8.150 nan 0.000 0.521 55 T N 0.660 115.116 114.554 -0.163 0.000 2.607 55 T HA -0.193 4.199 4.350 0.070 0.000 0.267 55 T C 1.759 176.445 174.700 -0.023 0.000 1.049 55 T CA 1.858 63.837 62.100 -0.203 0.000 1.162 55 T CB -0.180 68.459 68.868 -0.382 0.000 0.863 55 T HN 0.527 nan 8.240 nan 0.000 0.424 56 E N 1.385 121.569 120.200 -0.025 0.000 2.070 56 E HA -0.154 4.238 4.350 0.070 0.000 0.197 56 E C 2.143 178.775 176.600 0.053 0.000 1.004 56 E CA 1.440 57.850 56.400 0.017 0.000 0.805 56 E CB -0.561 29.143 29.700 0.006 0.000 0.744 56 E HN 0.569 nan 8.360 nan 0.000 0.451 57 N N 0.609 119.350 118.700 0.069 0.000 2.216 57 N HA -0.131 4.651 4.740 0.070 0.000 0.183 57 N C 1.521 177.138 175.510 0.179 0.000 1.017 57 N CA 0.993 54.102 53.050 0.098 0.000 0.861 57 N CB -0.488 38.051 38.487 0.088 0.000 0.986 57 N HN 0.381 nan 8.380 nan 0.000 0.428 58 W N 2.144 123.439 121.300 -0.008 0.000 2.363 58 W HA -0.091 4.610 4.660 0.068 0.000 0.296 58 W C 0.426 177.019 176.519 0.124 0.000 1.212 58 W CA 1.068 58.429 57.345 0.026 0.000 1.260 58 W CB 0.068 29.427 29.460 -0.168 0.000 1.131 58 W HN 0.063 nan 8.180 nan 0.000 0.530 59 E N 0.490 120.690 120.200 -0.000 0.000 2.435 59 E HA -0.089 4.303 4.350 0.070 0.000 0.195 59 E C 1.431 177.992 176.600 -0.064 0.000 1.029 59 E CA 0.738 57.072 56.400 -0.110 0.000 0.865 59 E CB -0.246 29.470 29.700 0.026 0.000 0.833 59 E HN 0.356 nan 8.360 nan 0.000 0.510 60 D N 0.447 120.836 120.400 -0.019 0.000 2.137 60 D HA -0.103 4.579 4.640 0.070 0.000 0.202 60 D C 2.022 178.288 176.300 -0.056 0.000 0.970 60 D CA 1.006 54.992 54.000 -0.023 0.000 0.837 60 D CB 0.113 40.914 40.800 0.002 0.000 0.981 60 D HN 0.171 nan 8.370 nan 0.000 0.475 61 V N -2.100 117.767 119.914 -0.079 0.000 3.573 61 V HA 0.332 4.494 4.120 0.070 0.000 0.270 61 V C 1.185 177.146 176.094 -0.222 0.000 1.221 61 V CA 0.639 62.852 62.300 -0.145 0.000 1.163 61 V CB -0.677 31.043 31.823 -0.171 0.000 0.847 61 V HN 0.206 nan 8.190 nan 0.000 0.468 62 G N 0.512 109.185 108.800 -0.212 0.000 2.326 62 G HA2 -0.255 3.747 3.960 0.070 0.000 0.286 62 G HA3 -0.255 3.747 3.960 0.070 0.000 0.286 62 G C -0.261 174.484 174.900 -0.257 0.000 1.096 62 G CA 0.332 45.311 45.100 -0.201 0.000 1.003 62 G HN 0.840 nan 8.290 nan 0.000 0.503 63 H N 0.734 119.612 119.070 -0.321 0.000 2.897 63 H HA 0.424 5.023 4.556 0.071 0.000 0.347 63 H C 1.544 176.757 175.328 -0.193 0.000 1.068 63 H CA 1.055 56.921 56.048 -0.304 0.000 1.426 63 H CB 0.802 30.175 29.762 -0.647 0.000 1.410 63 H HN 0.622 nan 8.280 nan 0.000 0.597 64 S N 1.400 117.112 115.700 0.020 0.000 2.617 64 S HA 0.004 4.516 4.470 0.070 0.000 0.259 64 S C 1.299 175.931 174.600 0.052 0.000 1.301 64 S CA -0.243 57.971 58.200 0.023 0.000 0.984 64 S CB 0.966 64.188 63.200 0.036 0.000 0.954 64 S HN 0.698 nan 8.310 nan 0.000 0.572 65 T N 0.864 115.444 114.554 0.044 0.000 2.867 65 T HA -0.065 4.327 4.350 0.070 0.000 0.268 65 T C 0.998 175.744 174.700 0.077 0.000 1.057 65 T CA 1.556 63.689 62.100 0.056 0.000 1.136 65 T CB -0.581 68.310 68.868 0.039 0.000 0.874 65 T HN 0.618 nan 8.240 nan 0.000 0.466 66 D N 1.295 121.742 120.400 0.078 0.000 2.144 66 D HA 0.050 4.732 4.640 0.070 0.000 0.200 66 D C 2.312 178.689 176.300 0.128 0.000 0.978 66 D CA 1.072 55.125 54.000 0.088 0.000 0.833 66 D CB -0.387 40.462 40.800 0.082 0.000 0.961 66 D HN 0.393 nan 8.370 nan 0.000 0.470 67 A N 0.754 123.675 122.820 0.169 0.000 1.930 67 A HA -0.151 4.212 4.320 0.070 0.000 0.217 67 A C 2.134 179.889 177.584 0.286 0.000 1.175 67 A CA 1.068 53.256 52.037 0.252 0.000 0.627 67 A CB -0.326 18.881 19.000 0.345 0.000 0.815 67 A HN 0.119 nan 8.150 nan 0.000 0.443 68 R N -0.311 120.346 120.500 0.263 0.000 2.092 68 R HA -0.096 4.286 4.340 0.070 0.000 0.231 68 R C 2.055 178.472 176.300 0.196 0.000 1.119 68 R CA 1.473 57.771 56.100 0.330 0.000 0.970 68 R CB -0.296 30.155 30.300 0.252 0.000 0.864 68 R HN 0.645 nan 8.270 nan 0.000 0.440 69 E N 0.605 120.877 120.200 0.121 0.000 2.106 69 E HA -0.172 4.220 4.350 0.070 0.000 0.192 69 E C 1.885 178.492 176.600 0.011 0.000 0.984 69 E CA 0.741 57.174 56.400 0.056 0.000 0.806 69 E CB -0.028 29.695 29.700 0.039 0.000 0.750 69 E HN 0.090 nan 8.360 nan 0.000 0.458 70 L N 1.134 122.376 121.223 0.031 0.000 2.141 70 L HA -0.145 4.237 4.340 0.070 0.000 0.209 70 L C 2.312 179.107 176.870 -0.125 0.000 1.094 70 L CA 2.000 56.815 54.840 -0.042 0.000 0.763 70 L CB -0.597 41.493 42.059 0.050 0.000 0.908 70 L HN 0.044 nan 8.230 nan 0.000 0.437 71 S N -1.204 114.502 115.700 0.010 0.000 2.399 71 S HA -0.171 4.341 4.470 0.070 0.000 0.231 71 S C 1.890 176.537 174.600 0.077 0.000 1.022 71 S CA 0.752 58.986 58.200 0.056 0.000 0.983 71 S CB -0.563 62.598 63.200 -0.064 0.000 0.803 71 S HN 0.421 nan 8.310 nan 0.000 0.480 72 K N 1.742 122.129 120.400 -0.023 0.000 2.280 72 K HA -0.047 4.315 4.320 0.070 0.000 0.202 72 K C 2.368 178.818 176.600 -0.250 0.000 1.047 72 K CA 1.620 57.844 56.287 -0.105 0.000 0.942 72 K CB -1.568 30.886 32.500 -0.076 0.000 0.739 72 K HN 0.829 nan 8.250 nan 0.000 0.457 73 T N -1.989 112.317 114.554 -0.413 0.000 3.072 73 T HA -0.020 4.372 4.350 0.070 0.000 0.266 73 T C 1.356 175.684 174.700 -0.620 0.000 1.127 73 T CA 0.435 62.204 62.100 -0.552 0.000 1.107 73 T CB -0.250 68.194 68.868 -0.707 0.000 0.910 73 T HN -0.010 nan 8.240 nan 0.000 0.513 74 F N 0.863 120.716 119.950 -0.161 0.000 2.695 74 F HA 0.515 5.074 4.527 0.052 0.000 0.303 74 F C 0.798 176.393 175.800 -0.341 0.000 1.091 74 F CA -1.912 55.977 58.000 -0.185 0.000 1.300 74 F CB -0.267 38.666 39.000 -0.111 0.000 1.071 74 F HN 0.135 nan 8.300 nan 0.000 0.578 75 I N 2.839 123.186 120.570 -0.373 0.000 2.598 75 I HA -0.017 4.195 4.170 0.070 0.000 0.284 75 I C 1.288 177.191 176.117 -0.357 0.000 1.140 75 I CA 0.332 61.282 61.300 -0.583 0.000 1.420 75 I CB 0.678 38.326 38.000 -0.586 0.000 1.387 75 I HN 0.165 nan 8.210 nan 0.000 0.553 76 I N 2.437 122.788 120.570 -0.365 0.000 4.154 76 I HA 0.601 4.813 4.170 0.070 0.000 0.334 76 I C 0.648 176.745 176.117 -0.034 0.000 1.371 76 I CA -0.184 60.976 61.300 -0.233 0.000 1.110 76 I CB 0.413 38.190 38.000 -0.373 0.000 1.085 76 I HN 0.661 nan 8.210 nan 0.000 0.398 77 G N 1.035 109.798 108.800 -0.061 0.000 2.344 77 G HA2 0.264 4.266 3.960 0.070 0.000 0.282 77 G HA3 0.264 4.266 3.960 0.070 0.000 0.282 77 G C -1.918 173.037 174.900 0.092 0.000 1.281 77 G CA -0.683 44.477 45.100 0.099 0.000 0.877 77 G HN 0.187 nan 8.290 nan 0.000 0.494 78 E N -0.975 119.365 120.200 0.233 0.000 2.336 78 E HA 0.546 4.938 4.350 0.070 0.000 0.267 78 E C -1.063 175.772 176.600 0.393 0.000 0.906 78 E CA -0.988 55.584 56.400 0.286 0.000 0.781 78 E CB 2.950 32.849 29.700 0.333 0.000 1.261 78 E HN 0.437 nan 8.360 nan 0.000 0.436 79 L N 2.535 123.936 121.223 0.297 0.000 2.416 79 L HA 0.066 4.448 4.340 0.070 0.000 0.272 79 L C 0.184 177.113 176.870 0.097 0.000 1.161 79 L CA 0.048 55.042 54.840 0.257 0.000 0.845 79 L CB 0.239 42.448 42.059 0.250 0.000 1.119 79 L HN 0.521 nan 8.230 nan 0.000 0.464 80 H N 6.714 125.767 119.070 -0.027 0.000 3.064 80 H HA 0.019 4.617 4.556 0.070 0.000 0.329 80 H C -1.842 173.264 175.328 -0.368 0.000 1.020 80 H CA -0.957 54.880 56.048 -0.352 0.000 1.402 80 H CB 1.057 30.746 29.762 -0.121 0.000 1.379 80 H HN 0.538 nan 8.280 nan 0.000 0.594 81 P HA -0.153 nan 4.420 nan 0.000 0.217 81 P C 0.849 178.144 177.300 -0.007 0.000 1.148 81 P CA 1.387 64.311 63.100 -0.294 0.000 0.828 81 P CB 0.360 31.817 31.700 -0.406 0.000 0.783 82 D N -1.206 119.356 120.400 0.270 0.000 2.219 82 D HA -0.106 4.576 4.640 0.070 0.000 0.205 82 D C 1.177 177.499 176.300 0.036 0.000 0.970 82 D CA 1.049 55.107 54.000 0.096 0.000 0.851 82 D CB -0.582 40.196 40.800 -0.036 0.000 0.943 82 D HN 0.199 nan 8.370 nan 0.000 0.488 83 D N 0.202 120.639 120.400 0.062 0.000 2.328 83 D HA 0.065 4.747 4.640 0.070 0.000 0.221 83 D C 0.645 176.996 176.300 0.085 0.000 1.072 83 D CA 0.092 54.128 54.000 0.061 0.000 0.850 83 D CB 0.772 41.622 40.800 0.084 0.000 0.922 83 D HN 0.224 nan 8.370 nan 0.000 0.516 84 R N 0.000 120.537 120.500 0.062 0.000 2.786 84 R HA 0.000 4.382 4.340 0.070 0.000 0.208 84 R CA 0.000 56.154 56.100 0.091 0.000 0.921 84 R CB 0.000 30.258 30.300 -0.070 0.000 0.687 84 R HN 0.000 nan 8.270 nan 0.000 0.535