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 2xfz_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYRGH GKEAK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.519 174.600 -0.135 0.000 1.055 4 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 4 S CB 0.000 63.190 63.200 -0.018 0.000 0.593 5 L N 2.299 123.472 121.223 -0.083 0.000 2.735 5 L HA 0.536 4.876 4.340 0.000 0.000 0.258 5 L C -1.194 175.768 176.870 0.154 0.000 0.920 5 L CA -0.414 54.387 54.840 -0.065 0.000 0.958 5 L CB 2.309 44.165 42.059 -0.338 0.000 1.499 5 L HN 1.098 nan 8.230 nan 0.000 0.441 6 K N 1.427 121.893 120.400 0.110 0.000 2.402 6 K HA 0.269 4.589 4.320 0.000 0.000 0.204 6 K C 0.223 176.886 176.600 0.105 0.000 1.056 6 K CA -0.011 56.349 56.287 0.121 0.000 1.069 6 K CB 0.102 32.642 32.500 0.068 0.000 0.888 6 K HN 0.104 nan 8.250 nan 0.000 0.546 7 K N 2.015 122.479 120.400 0.107 0.000 2.535 7 K HA 0.476 4.796 4.320 0.000 0.000 0.242 7 K C -0.539 176.132 176.600 0.118 0.000 1.210 7 K CA 0.176 56.513 56.287 0.083 0.000 1.178 7 K CB 0.123 32.655 32.500 0.053 0.000 1.778 7 K HN 0.495 nan 8.250 nan 0.000 0.372 8 G N -0.476 108.396 108.800 0.122 0.000 3.069 8 G HA2 -0.178 3.782 3.960 0.000 0.000 0.686 8 G HA3 -0.178 3.782 3.960 0.000 0.000 0.686 8 G C 0.241 175.223 174.900 0.137 0.000 1.161 8 G CA -0.647 44.519 45.100 0.110 0.000 0.804 8 G HN 0.052 nan 8.290 nan 0.000 0.608 9 V N 3.624 123.502 119.914 -0.061 0.000 3.284 9 V HA -0.047 4.073 4.120 0.000 0.000 0.273 9 V C 2.207 177.842 176.094 -0.764 0.000 1.178 9 V CA 2.308 64.375 62.300 -0.389 0.000 1.177 9 V CB -2.086 29.569 31.823 -0.281 0.000 0.793 9 V HN 2.037 nan 8.190 nan 0.000 0.536 10 F N -2.534 117.428 119.950 0.019 0.000 3.100 10 F HA -0.295 4.232 4.527 0.000 0.000 0.274 10 F C 0.679 176.501 175.800 0.037 0.000 0.910 10 F CA 0.501 58.515 58.000 0.024 0.000 0.932 10 F CB -2.273 36.741 39.000 0.023 0.000 1.007 10 F HN 0.100 nan 8.300 nan 0.000 0.609 11 V N 0.677 120.527 119.914 -0.106 0.000 3.950 11 V HA 0.242 4.362 4.120 0.000 0.000 0.265 11 V C 0.711 176.845 176.094 0.067 0.000 0.909 11 V CA 0.616 62.889 62.300 -0.046 0.000 0.910 11 V CB 0.864 32.632 31.823 -0.092 0.000 1.213 11 V HN 0.398 nan 8.190 nan 0.000 0.409 12 D N -0.895 119.562 120.400 0.095 0.000 2.601 12 D HA 0.399 5.040 4.640 0.000 0.000 0.230 12 D C 0.085 176.486 176.300 0.167 0.000 1.106 12 D CA -0.406 53.692 54.000 0.163 0.000 0.873 12 D CB 1.789 42.807 40.800 0.364 0.000 1.515 12 D HN 0.518 nan 8.370 nan 0.000 0.468 13 D N -0.788 119.695 120.400 0.138 0.000 2.259 13 D HA -0.081 4.559 4.640 0.000 0.000 0.216 13 D C 1.534 177.951 176.300 0.194 0.000 0.961 13 D CA 0.656 54.720 54.000 0.107 0.000 0.878 13 D CB -0.102 40.713 40.800 0.025 0.000 1.009 13 D HN 0.656 nan 8.370 nan 0.000 0.490 14 H N -0.132 118.945 119.070 0.013 0.000 2.554 14 H HA -0.021 4.535 4.556 0.000 0.000 0.290 14 H C 1.337 176.675 175.328 0.016 0.000 1.058 14 H CA 0.228 56.284 56.048 0.013 0.000 1.224 14 H CB 0.260 30.032 29.762 0.017 0.000 1.359 14 H HN 0.089 nan 8.280 nan 0.000 0.589 15 L N -0.042 121.255 121.223 0.124 0.000 2.758 15 L HA 0.091 4.431 4.340 0.000 0.000 0.234 15 L C 2.302 179.175 176.870 0.004 0.000 1.049 15 L CA 0.250 55.085 54.840 -0.008 0.000 0.908 15 L CB -0.727 41.292 42.059 -0.068 0.000 1.362 15 L HN 0.336 nan 8.230 nan 0.000 0.499 16 L N 0.762 122.008 121.223 0.039 0.000 1.990 16 L HA -0.249 4.091 4.340 0.000 0.000 0.213 16 L C 2.329 179.194 176.870 -0.008 0.000 1.072 16 L CA 1.803 56.648 54.840 0.008 0.000 0.755 16 L CB 0.010 42.081 42.059 0.020 0.000 0.889 16 L HN 0.308 nan 8.230 nan 0.000 0.432 17 E N -0.251 119.956 120.200 0.011 0.000 2.118 17 E HA -0.296 4.054 4.350 0.000 0.000 0.195 17 E C 1.879 178.468 176.600 -0.020 0.000 0.992 17 E CA 1.241 57.641 56.400 0.000 0.000 0.804 17 E CB -0.084 29.626 29.700 0.016 0.000 0.741 17 E HN 0.232 nan 8.360 nan 0.000 0.458 18 K N 0.608 120.993 120.400 -0.026 0.000 2.555 18 K HA -0.048 4.272 4.320 0.000 0.000 0.193 18 K C 1.242 177.779 176.600 -0.105 0.000 1.032 18 K CA 0.437 56.693 56.287 -0.052 0.000 1.004 18 K CB 0.293 32.765 32.500 -0.047 0.000 0.804 18 K HN -0.022 nan 8.250 nan 0.000 0.496 19 V N -0.372 119.477 119.914 -0.109 0.000 2.627 19 V HA -0.013 4.107 4.120 0.000 0.000 0.239 19 V C 1.839 177.856 176.094 -0.127 0.000 1.077 19 V CA 0.495 62.685 62.300 -0.184 0.000 1.103 19 V CB -0.360 31.376 31.823 -0.146 0.000 0.802 19 V HN 0.122 nan 8.190 nan 0.000 0.482 20 L N 1.492 122.679 121.223 -0.060 0.000 2.351 20 L HA -0.208 4.132 4.340 0.000 0.000 0.220 20 L C 2.493 179.350 176.870 -0.022 0.000 1.127 20 L CA 1.981 56.805 54.840 -0.027 0.000 0.786 20 L CB -0.690 41.360 42.059 -0.015 0.000 0.914 20 L HN 0.650 nan 8.230 nan 0.000 0.443 21 E N -0.575 119.602 120.200 -0.037 0.000 2.250 21 E HA -0.086 4.264 4.350 0.000 0.000 0.192 21 E C 2.056 178.642 176.600 -0.023 0.000 0.986 21 E CA 0.183 56.568 56.400 -0.025 0.000 0.849 21 E CB -0.020 29.665 29.700 -0.026 0.000 0.797 21 E HN 0.309 nan 8.360 nan 0.000 0.482 22 L N 1.568 122.758 121.223 -0.055 0.000 2.313 22 L HA 0.052 4.392 4.340 0.000 0.000 0.214 22 L C 1.600 178.512 176.870 0.070 0.000 1.119 22 L CA 0.852 55.673 54.840 -0.032 0.000 0.809 22 L CB -0.913 41.039 42.059 -0.178 0.000 0.933 22 L HN 0.269 nan 8.230 nan 0.000 0.449 23 N N 0.548 119.287 118.700 0.065 0.000 2.409 23 N HA -0.012 4.728 4.740 0.000 0.000 0.179 23 N C 0.802 176.346 175.510 0.057 0.000 1.032 23 N CA 0.389 53.504 53.050 0.108 0.000 0.898 23 N CB 0.529 39.072 38.487 0.093 0.000 0.971 23 N HN 0.139 nan 8.380 nan 0.000 0.441 24 A N 0.901 123.741 122.820 0.034 0.000 2.253 24 A HA 0.466 4.786 4.320 0.000 0.000 0.316 24 A C 0.545 178.142 177.584 0.022 0.000 1.327 24 A CA -0.302 51.748 52.037 0.022 0.000 0.917 24 A CB 0.343 19.351 19.000 0.012 0.000 1.162 24 A HN 0.229 nan 8.150 nan 0.000 0.535 25 K N 1.369 121.783 120.400 0.023 0.000 3.567 25 K HA -0.146 4.174 4.320 0.000 0.000 0.263 25 K C 0.687 177.304 176.600 0.028 0.000 0.932 25 K CA 0.836 57.136 56.287 0.020 0.000 1.141 25 K CB -1.749 30.761 32.500 0.016 0.000 1.255 25 K HN 2.416 nan 8.250 nan 0.000 0.577 26 G N 2.171 110.997 108.800 0.043 0.000 2.502 26 G HA2 -0.230 3.730 3.960 0.000 0.000 0.273 26 G HA3 -0.230 3.730 3.960 0.000 0.000 0.273 26 G C -0.218 174.717 174.900 0.057 0.000 1.021 26 G CA 0.958 46.092 45.100 0.057 0.000 1.333 26 G HN 0.327 nan 8.290 nan 0.000 0.508 27 E N 0.635 120.878 120.200 0.072 0.000 3.552 27 E HA 0.643 4.993 4.350 0.000 0.000 0.264 27 E C 1.417 178.065 176.600 0.080 0.000 1.170 27 E CA -0.759 55.675 56.400 0.056 0.000 1.313 27 E CB 0.571 30.291 29.700 0.033 0.000 1.522 27 E HN 0.203 nan 8.360 nan 0.000 0.653 28 K N 0.168 120.605 120.400 0.060 0.000 3.054 28 K HA 0.139 4.459 4.320 0.000 0.000 0.348 28 K C 0.810 177.477 176.600 0.111 0.000 1.024 28 K CA 0.530 56.859 56.287 0.071 0.000 1.316 28 K CB -0.015 32.510 32.500 0.041 0.000 1.328 28 K HN 0.431 nan 8.250 nan 0.000 0.534 29 R N -1.251 119.295 120.500 0.077 0.000 2.110 29 R HA 0.158 4.498 4.340 0.000 0.000 0.136 29 R C 0.254 176.569 176.300 0.024 0.000 0.787 29 R CA -0.146 55.998 56.100 0.074 0.000 1.827 29 R CB -1.347 29.060 30.300 0.178 0.000 1.418 29 R HN 0.299 nan 8.270 nan 0.000 0.467 30 L N 2.954 124.190 121.223 0.021 0.000 2.865 30 L HA 0.182 4.522 4.340 0.000 0.000 0.283 30 L C -0.376 176.476 176.870 -0.030 0.000 1.101 30 L CA 0.663 55.502 54.840 -0.002 0.000 1.061 30 L CB -0.052 42.009 42.059 0.003 0.000 1.437 30 L HN 0.423 nan 8.230 nan 0.000 0.460 31 I N 4.380 124.917 120.570 -0.055 0.000 2.969 31 I HA 0.405 4.575 4.170 0.000 0.000 0.307 31 I C -1.106 174.917 176.117 -0.156 0.000 1.149 31 I CA -1.032 60.219 61.300 -0.081 0.000 1.008 31 I CB 1.959 39.917 38.000 -0.070 0.000 1.232 31 I HN 0.447 nan 8.210 nan 0.000 0.435 32 K N 3.745 124.042 120.400 -0.172 0.000 2.244 32 K HA 0.573 4.893 4.320 0.000 0.000 0.260 32 K C -1.074 175.421 176.600 -0.176 0.000 0.951 32 K CA -0.609 55.459 56.287 -0.366 0.000 0.826 32 K CB 2.074 34.358 32.500 -0.361 0.000 1.108 32 K HN 0.524 nan 8.250 nan 0.000 0.433 33 T N 0.709 115.077 114.554 -0.311 0.000 2.940 33 T HA 0.409 4.759 4.350 0.000 0.000 0.288 33 T C -0.272 174.308 174.700 -0.199 0.000 1.045 33 T CA -0.652 61.384 62.100 -0.106 0.000 1.018 33 T CB 1.137 69.959 68.868 -0.076 0.000 1.151 33 T HN 0.663 nan 8.240 nan 0.000 0.529 34 W N 1.059 122.357 121.300 -0.004 0.000 0.985 34 W HA 0.147 4.807 4.660 0.000 0.000 0.171 34 W C 0.259 176.817 176.519 0.065 0.000 0.701 34 W CA -0.367 57.004 57.345 0.044 0.000 0.807 34 W CB 0.072 29.523 29.460 -0.015 0.000 0.801 34 W HN 0.696 nan 8.180 nan 0.000 0.401 35 S N 0.339 116.160 115.700 0.202 0.000 2.080 35 S HA 0.236 4.706 4.470 0.000 0.000 0.162 35 S C 0.911 175.600 174.600 0.149 0.000 1.618 35 S CA -0.652 57.663 58.200 0.191 0.000 1.200 35 S CB 0.099 63.418 63.200 0.198 0.000 1.135 35 S HN 0.325 nan 8.310 nan 0.000 0.455 36 R N 1.320 121.907 120.500 0.146 0.000 2.307 36 R HA 0.091 4.431 4.340 0.000 0.000 0.199 36 R C 1.312 177.698 176.300 0.144 0.000 1.000 36 R CA 0.183 56.360 56.100 0.129 0.000 1.023 36 R CB -0.355 30.010 30.300 0.109 0.000 0.908 36 R HN 0.436 nan 8.270 nan 0.000 0.473 37 R N 1.539 122.134 120.500 0.159 0.000 2.092 37 R HA -0.018 4.322 4.340 0.000 0.000 0.231 37 R C 1.184 177.623 176.300 0.232 0.000 1.119 37 R CA 1.106 57.311 56.100 0.176 0.000 0.970 37 R CB -0.257 30.144 30.300 0.169 0.000 0.864 37 R HN 0.302 nan 8.270 nan 0.000 0.440 38 S N 0.134 115.953 115.700 0.197 0.000 2.617 38 S HA 0.198 4.668 4.470 0.000 0.000 0.259 38 S C 0.452 175.106 174.600 0.091 0.000 1.301 38 S CA -0.715 57.577 58.200 0.153 0.000 0.984 38 S CB 1.377 64.641 63.200 0.106 0.000 0.954 38 S HN 0.053 nan 8.310 nan 0.000 0.572 39 T N 0.602 115.107 114.554 -0.081 0.000 2.923 39 T HA 0.654 5.004 4.350 0.000 0.000 0.282 39 T C 0.016 174.679 174.700 -0.062 0.000 1.137 39 T CA -0.640 61.398 62.100 -0.104 0.000 0.958 39 T CB -0.062 68.591 68.868 -0.358 0.000 1.961 39 T HN 0.994 nan 8.240 nan 0.000 0.586 40 I N -1.121 119.404 120.570 -0.075 0.000 2.580 40 I HA 0.446 4.616 4.170 0.000 0.000 0.268 40 I C -0.806 175.270 176.117 -0.069 0.000 1.261 40 I CA -0.901 60.363 61.300 -0.059 0.000 1.115 40 I CB 0.260 38.239 38.000 -0.035 0.000 1.387 40 I HN 0.226 nan 8.210 nan 0.000 0.474 41 V N 5.401 125.267 119.914 -0.081 0.000 3.083 41 V HA 0.462 4.582 4.120 0.000 0.000 0.306 41 V C -1.488 174.575 176.094 -0.051 0.000 1.077 41 V CA -1.223 61.035 62.300 -0.070 0.000 1.073 41 V CB 1.497 33.275 31.823 -0.074 0.000 1.081 41 V HN 0.591 nan 8.190 nan 0.000 0.474 42 P HA -0.067 nan 4.420 nan 0.000 0.274 42 P C 0.264 177.550 177.300 -0.023 0.000 1.224 42 P CA 0.807 63.885 63.100 -0.037 0.000 0.803 42 P CB 0.166 31.847 31.700 -0.031 0.000 0.876 43 E N -1.832 118.358 120.200 -0.017 0.000 4.332 43 E HA -0.188 4.162 4.350 0.000 0.000 0.369 43 E C 0.273 176.918 176.600 0.076 0.000 0.639 43 E CA 0.475 56.885 56.400 0.016 0.000 1.475 43 E CB -1.367 28.346 29.700 0.021 0.000 1.808 43 E HN 0.236 nan 8.360 nan 0.000 0.370 44 M N -0.246 119.372 119.600 0.029 0.000 2.449 44 M HA 0.172 4.652 4.480 0.000 0.000 0.262 44 M C 0.354 176.562 176.300 -0.153 0.000 1.152 44 M CA 0.617 55.978 55.300 0.102 0.000 1.104 44 M CB 1.097 33.704 32.600 0.012 0.000 1.416 44 M HN 0.164 nan 8.290 nan 0.000 0.519 45 V N 0.510 120.312 119.914 -0.186 0.000 2.620 45 V HA 0.371 4.491 4.120 0.000 0.000 0.250 45 V C 0.950 176.873 176.094 -0.285 0.000 0.990 45 V CA 0.955 63.110 62.300 -0.241 0.000 1.196 45 V CB -1.912 29.831 31.823 -0.132 0.000 1.075 45 V HN 0.722 nan 8.190 nan 0.000 0.473 46 G N 2.536 111.089 108.800 -0.411 0.000 3.033 46 G HA2 -0.100 3.860 3.960 0.000 0.000 0.208 46 G HA3 -0.100 3.860 3.960 0.000 0.000 0.208 46 G C 0.094 174.891 174.900 -0.172 0.000 1.006 46 G CA -0.052 44.938 45.100 -0.182 0.000 0.808 46 G HN 0.771 nan 8.290 nan 0.000 0.499 47 H N 1.188 120.174 119.070 -0.140 0.000 2.505 47 H HA 0.686 5.242 4.556 0.000 0.000 0.358 47 H C 0.256 175.508 175.328 -0.126 0.000 1.304 47 H CA 1.073 57.072 56.048 -0.083 0.000 1.393 47 H CB 1.289 30.998 29.762 -0.089 0.000 1.591 47 H HN 0.415 nan 8.280 nan 0.000 0.595 48 T N -0.909 113.711 114.554 0.110 0.000 2.971 48 T HA 0.587 4.937 4.350 0.000 0.000 0.304 48 T C -0.166 174.540 174.700 0.010 0.000 1.038 48 T CA -0.984 61.150 62.100 0.056 0.000 1.007 48 T CB 0.542 69.489 68.868 0.131 0.000 1.055 48 T HN 0.569 nan 8.240 nan 0.000 0.451 49 I N -0.048 120.510 120.570 -0.020 0.000 2.465 49 I HA 0.847 5.017 4.170 0.000 0.000 0.291 49 I C 0.121 176.207 176.117 -0.053 0.000 1.014 49 I CA -1.678 59.592 61.300 -0.049 0.000 1.093 49 I CB 1.919 39.888 38.000 -0.052 0.000 1.267 49 I HN 0.794 nan 8.210 nan 0.000 0.431 50 A N 6.407 129.161 122.820 -0.110 0.000 2.990 50 A HA 0.477 4.797 4.320 0.000 0.000 0.282 50 A C 0.232 177.771 177.584 -0.075 0.000 1.688 50 A CA -0.385 51.590 52.037 -0.104 0.000 1.391 50 A CB -0.840 18.013 19.000 -0.246 0.000 1.112 50 A HN 0.596 nan 8.150 nan 0.000 0.588 51 V N 2.693 122.596 119.914 -0.017 0.000 2.557 51 V HA -0.079 4.041 4.120 0.000 0.000 0.301 51 V C 0.445 176.556 176.094 0.028 0.000 1.026 51 V CA 0.383 62.681 62.300 -0.003 0.000 1.137 51 V CB -0.569 31.274 31.823 0.034 0.000 0.917 51 V HN 0.685 nan 8.190 nan 0.000 0.484 52 Y N 5.221 125.397 120.300 -0.206 0.000 2.295 52 Y HA 0.367 4.917 4.550 0.000 0.000 0.331 52 Y C 1.033 176.856 175.900 -0.128 0.000 1.311 52 Y CA -0.410 57.534 58.100 -0.259 0.000 1.430 52 Y CB 1.247 39.383 38.460 -0.540 0.000 1.339 52 Y HN 0.831 nan 8.280 nan 0.000 0.552 53 N N -0.672 117.691 118.700 -0.561 0.000 1.997 53 N HA 0.253 4.993 4.740 0.000 0.000 0.225 53 N C 0.399 175.667 175.510 -0.404 0.000 1.383 53 N CA 0.329 53.181 53.050 -0.330 0.000 0.770 53 N CB 1.006 39.349 38.487 -0.240 0.000 1.178 53 N HN 0.860 nan 8.380 nan 0.000 0.515 54 G N 0.400 108.705 108.800 -0.824 0.000 2.253 54 G HA2 -0.315 3.646 3.960 0.000 0.000 0.209 54 G HA3 -0.315 3.646 3.960 0.000 0.000 0.209 54 G C 0.631 175.273 174.900 -0.430 0.000 0.997 54 G CA 0.433 45.308 45.100 -0.376 0.000 0.640 54 G HN 0.481 nan 8.290 nan 0.000 0.496 55 K N 0.047 120.042 120.400 -0.676 0.000 2.410 55 K HA 0.337 4.657 4.320 0.000 0.000 0.204 55 K C 1.062 177.468 176.600 -0.324 0.000 1.268 55 K CA 1.127 57.211 56.287 -0.338 0.000 0.896 55 K CB 0.292 32.666 32.500 -0.211 0.000 1.401 55 K HN 0.639 nan 8.250 nan 0.000 0.479 56 Q N -1.148 118.352 119.800 -0.501 0.000 2.854 56 Q HA 0.296 4.636 4.340 0.000 0.000 0.331 56 Q C -1.192 174.613 176.000 -0.325 0.000 0.859 56 Q CA -1.063 54.568 55.803 -0.286 0.000 0.787 56 Q CB 1.096 29.757 28.738 -0.128 0.000 1.410 56 Q HN 0.016 nan 8.270 nan 0.000 0.510 57 H N -0.076 119.005 119.070 0.018 0.000 2.502 57 H HA 0.384 4.940 4.556 0.000 0.000 0.327 57 H C -0.645 174.653 175.328 -0.050 0.000 1.099 57 H CA -0.433 55.598 56.048 -0.027 0.000 1.323 57 H CB 1.722 31.459 29.762 -0.043 0.000 1.450 57 H HN 0.324 nan 8.280 nan 0.000 0.502 58 V N 6.130 126.087 119.914 0.072 0.000 2.218 58 V HA 0.130 4.250 4.120 0.000 0.000 0.261 58 V C -2.063 174.057 176.094 0.042 0.000 1.142 58 V CA -1.629 60.692 62.300 0.035 0.000 0.965 58 V CB 0.160 31.994 31.823 0.017 0.000 1.190 58 V HN 0.550 nan 8.190 nan 0.000 0.478 59 P HA -0.057 nan 4.420 nan 0.000 0.247 59 P C -0.368 176.963 177.300 0.051 0.000 1.147 59 P CA 0.890 64.013 63.100 0.040 0.000 0.964 59 P CB 0.210 31.933 31.700 0.038 0.000 0.944 60 V N 6.350 126.293 119.914 0.049 0.000 2.378 60 V HA 0.331 4.452 4.120 0.000 0.000 0.288 60 V C -0.273 175.855 176.094 0.058 0.000 1.016 60 V CA -0.899 61.435 62.300 0.057 0.000 0.840 60 V CB 0.521 32.372 31.823 0.047 0.000 0.994 60 V HN 0.271 nan 8.190 nan 0.000 0.431 61 Y N 6.669 126.944 120.300 -0.041 0.000 2.296 61 Y HA 0.548 5.098 4.550 0.000 0.000 0.396 61 Y C 0.095 175.938 175.900 -0.094 0.000 1.347 61 Y CA -0.004 58.064 58.100 -0.052 0.000 1.875 61 Y CB 0.721 39.153 38.460 -0.048 0.000 1.685 61 Y HN 0.626 nan 8.280 nan 0.000 0.642 62 I N 2.088 122.021 120.570 -1.063 0.000 2.686 62 I HA 0.138 4.308 4.170 0.000 0.000 0.280 62 I C -0.877 174.825 176.117 -0.691 0.000 1.322 62 I CA 0.013 60.902 61.300 -0.686 0.000 1.107 62 I CB 0.952 38.663 38.000 -0.482 0.000 1.366 62 I HN 0.728 nan 8.210 nan 0.000 0.443 63 T N 4.274 118.653 114.554 -0.291 0.000 2.867 63 T HA 0.416 4.766 4.350 0.000 0.000 0.286 63 T C 0.552 175.180 174.700 -0.120 0.000 1.022 63 T CA 0.185 62.220 62.100 -0.108 0.000 0.933 63 T CB 0.872 69.761 68.868 0.035 0.000 1.280 63 T HN 0.784 nan 8.240 nan 0.000 0.566 64 E N 0.802 120.968 120.200 -0.056 0.000 4.517 64 E HA 0.158 4.508 4.350 0.000 0.000 0.408 64 E C 1.280 177.869 176.600 -0.019 0.000 1.456 64 E CA 0.118 56.492 56.400 -0.044 0.000 2.449 64 E CB -0.017 29.669 29.700 -0.022 0.000 1.556 64 E HN 0.810 nan 8.360 nan 0.000 0.781 65 N N 0.370 119.074 118.700 0.006 0.000 2.440 65 N HA -0.385 4.355 4.740 0.000 0.000 0.217 65 N C 0.938 176.506 175.510 0.096 0.000 0.427 65 N CA 2.709 55.786 53.050 0.044 0.000 3.786 65 N CB -1.922 36.597 38.487 0.052 0.000 0.843 65 N HN 0.744 nan 8.380 nan 0.000 0.302 66 M N 1.182 120.835 119.600 0.088 0.000 3.759 66 M HA 0.388 4.868 4.480 0.000 0.000 0.190 66 M C 1.362 177.735 176.300 0.121 0.000 1.478 66 M CA 0.158 55.575 55.300 0.196 0.000 1.691 66 M CB 0.137 32.702 32.600 -0.059 0.000 1.113 66 M HN 0.293 nan 8.290 nan 0.000 0.542 67 V N -1.656 118.309 119.914 0.085 0.000 2.627 67 V HA 0.341 4.461 4.120 0.000 0.000 0.239 67 V C 1.591 177.649 176.094 -0.059 0.000 1.077 67 V CA 1.089 63.384 62.300 -0.008 0.000 1.103 67 V CB -1.014 30.785 31.823 -0.039 0.000 0.802 67 V HN 0.588 nan 8.190 nan 0.000 0.482 68 G N 1.827 110.505 108.800 -0.202 0.000 3.356 68 G HA2 0.233 4.193 3.960 0.000 0.000 0.239 68 G HA3 0.233 4.193 3.960 0.000 0.000 0.239 68 G C 0.106 174.697 174.900 -0.515 0.000 1.252 68 G CA 0.011 44.923 45.100 -0.313 0.000 1.611 68 G HN 0.682 nan 8.290 nan 0.000 0.580 69 H N -0.246 118.913 119.070 0.148 0.000 2.930 69 H HA 0.294 4.850 4.556 0.000 0.000 0.371 69 H C 0.047 175.526 175.328 0.252 0.000 1.169 69 H CA -0.893 55.292 56.048 0.229 0.000 1.157 69 H CB 1.970 31.978 29.762 0.410 0.000 1.789 69 H HN -0.007 nan 8.280 nan 0.000 0.547 70 K N 1.089 121.685 120.400 0.327 0.000 2.797 70 K HA 0.114 4.434 4.320 0.000 0.000 0.307 70 K C 1.447 178.241 176.600 0.324 0.000 1.072 70 K CA -0.211 56.228 56.287 0.253 0.000 0.981 70 K CB 0.196 32.812 32.500 0.194 0.000 1.078 70 K HN 0.430 nan 8.250 nan 0.000 0.459 71 L N -0.864 120.504 121.223 0.242 0.000 2.590 71 L HA 0.127 4.467 4.340 0.000 0.000 0.181 71 L C 2.300 179.310 176.870 0.233 0.000 1.134 71 L CA 0.898 55.893 54.840 0.259 0.000 0.850 71 L CB -0.870 41.278 42.059 0.147 0.000 1.172 71 L HN 0.750 nan 8.230 nan 0.000 0.498 72 G N -0.146 108.730 108.800 0.125 0.000 2.479 72 G HA2 -0.289 3.671 3.960 0.000 0.000 0.220 72 G HA3 -0.289 3.671 3.960 0.000 0.000 0.220 72 G C 1.213 176.107 174.900 -0.010 0.000 1.115 72 G CA 0.594 45.733 45.100 0.064 0.000 0.757 72 G HN 0.420 nan 8.290 nan 0.000 0.560 73 E N -0.678 119.470 120.200 -0.087 0.000 2.533 73 E HA 0.034 4.384 4.350 0.000 0.000 0.201 73 E C 0.230 176.386 176.600 -0.740 0.000 1.097 73 E CA 0.122 56.299 56.400 -0.373 0.000 0.887 73 E CB -0.110 29.328 29.700 -0.437 0.000 0.855 73 E HN 0.514 nan 8.360 nan 0.000 0.540 74 F N -0.897 119.051 119.950 -0.003 0.000 2.859 74 F HA 0.380 4.907 4.527 0.000 0.000 0.324 74 F C -0.080 175.715 175.800 -0.008 0.000 1.158 74 F CA -0.285 57.709 58.000 -0.009 0.000 1.147 74 F CB 1.507 40.505 39.000 -0.004 0.000 1.137 74 F HN 0.004 nan 8.300 nan 0.000 0.516 75 A N 1.579 124.450 122.820 0.085 0.000 3.124 75 A HA 0.485 4.805 4.320 0.000 0.000 0.295 75 A C -2.717 174.862 177.584 -0.009 0.000 1.199 75 A CA -1.006 51.056 52.037 0.041 0.000 0.845 75 A CB 0.083 19.110 19.000 0.044 0.000 1.381 75 A HN -0.074 nan 8.150 nan 0.000 0.537 76 P HA 0.116 nan 4.420 nan 0.000 0.270 76 P C 0.618 177.892 177.300 -0.044 0.000 1.227 76 P CA 0.736 63.813 63.100 -0.037 0.000 0.788 76 P CB 0.694 32.375 31.700 -0.032 0.000 0.926 77 T N -3.573 110.954 114.554 -0.044 0.000 2.975 77 T HA 0.172 4.522 4.350 0.000 0.000 0.261 77 T C 0.762 175.439 174.700 -0.038 0.000 0.984 77 T CA -0.309 61.760 62.100 -0.052 0.000 0.911 77 T CB 0.200 69.041 68.868 -0.044 0.000 1.127 77 T HN 0.195 nan 8.240 nan 0.000 0.514 78 R N 2.714 123.198 120.500 -0.027 0.000 2.202 78 R HA 0.461 4.801 4.340 0.000 0.000 0.334 78 R C -0.721 175.586 176.300 0.011 0.000 1.036 78 R CA -0.106 55.985 56.100 -0.014 0.000 0.878 78 R CB 0.597 30.881 30.300 -0.027 0.000 1.067 78 R HN 0.156 nan 8.270 nan 0.000 0.457 79 T N 4.733 119.300 114.554 0.021 0.000 2.762 79 T HA 0.345 4.695 4.350 0.000 0.000 0.303 79 T C -0.869 173.890 174.700 0.099 0.000 0.977 79 T CA -0.295 61.826 62.100 0.035 0.000 0.961 79 T CB -0.036 68.832 68.868 0.000 0.000 0.944 79 T HN 0.482 nan 8.240 nan 0.000 0.481 80 Y N 2.653 122.913 120.300 -0.067 0.000 2.480 80 Y HA 0.568 5.118 4.550 0.000 0.000 0.329 80 Y C -0.131 175.720 175.900 -0.081 0.000 1.127 80 Y CA -1.200 56.844 58.100 -0.093 0.000 1.037 80 Y CB 1.398 39.799 38.460 -0.099 0.000 1.320 80 Y HN 0.346 nan 8.280 nan 0.000 0.446 81 R N 2.980 123.068 120.500 -0.688 0.000 2.435 81 R HA 0.685 5.025 4.340 0.000 0.000 0.221 81 R C 0.092 175.924 176.300 -0.780 0.000 0.885 81 R CA 0.947 56.720 56.100 -0.546 0.000 1.018 81 R CB 0.936 31.067 30.300 -0.281 0.000 1.259 81 R HN 1.095 nan 8.270 nan 0.000 0.597 82 G N -2.186 105.902 108.800 -1.186 0.000 2.393 82 G HA2 0.181 4.141 3.960 0.000 0.000 0.264 82 G HA3 0.181 4.141 3.960 0.000 0.000 0.264 82 G C -0.840 173.733 174.900 -0.545 0.000 1.221 82 G CA -0.071 44.596 45.100 -0.721 0.000 0.912 82 G HN 0.104 nan 8.290 nan 0.000 0.483 83 H N -1.374 117.621 119.070 -0.127 0.000 1.690 83 H HA 0.313 4.869 4.556 0.000 0.000 0.146 83 H C 1.138 176.453 175.328 -0.021 0.000 1.057 83 H CA 0.992 57.027 56.048 -0.022 0.000 1.041 83 H CB 0.854 30.658 29.762 0.069 0.000 0.775 83 H HN 0.859 nan 8.280 nan 0.000 0.305 84 G N 1.290 110.169 108.800 0.132 0.000 3.107 84 G HA2 0.429 4.389 3.960 0.000 0.000 0.232 84 G HA3 0.429 4.389 3.960 0.000 0.000 0.232 84 G C -0.240 174.676 174.900 0.027 0.000 1.339 84 G CA -0.483 44.655 45.100 0.063 0.000 1.033 84 G HN 0.147 nan 8.290 nan 0.000 0.567 85 K N -0.893 119.517 120.400 0.017 0.000 2.502 85 K HA 0.619 4.939 4.320 0.000 0.000 0.252 85 K C -0.947 175.657 176.600 0.008 0.000 1.043 85 K CA -0.652 55.639 56.287 0.006 0.000 0.999 85 K CB 1.809 34.311 32.500 0.003 0.000 1.343 85 K HN 0.548 nan 8.250 nan 0.000 0.513 86 E N -0.729 119.473 120.200 0.003 0.000 2.705 86 E HA 0.277 4.627 4.350 0.000 0.000 0.373 86 E C -1.956 174.645 176.600 0.001 0.000 1.071 86 E CA -0.165 56.238 56.400 0.004 0.000 0.790 86 E CB 0.263 29.966 29.700 0.006 0.000 1.478 86 E HN 0.692 nan 8.360 nan 0.000 0.391 87 A N 1.871 124.691 122.820 0.001 0.000 3.410 87 A HA 0.714 5.034 4.320 0.000 0.000 0.276 87 A C -0.256 177.328 177.584 -0.000 0.000 0.995 87 A CA 0.402 52.438 52.037 -0.001 0.000 0.934 87 A CB 0.525 19.524 19.000 -0.002 0.000 1.191 87 A HN 0.476 nan 8.150 nan 0.000 0.511 88 K N 0.000 120.400 120.400 0.001 0.000 2.780 88 K HA 0.000 4.320 4.320 0.000 0.000 0.191 88 K CA 0.000 nan 56.287 nan 0.000 0.838 88 K CB 0.000 nan 32.500 nan 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543