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 1ylf_1_B DATA FIRST_RESID 7 DATA SEQUENCE SSRFSIAVHI LSILKNNPSS LCTSDYXAES VNTNPVVIRK IXSYLKQAGF DATA SEQUENCE VYVNRGPGGA GLLKDLHEIT LLDVYHAVNV XXXXXXXXXX XXXXXXCPIG DATA SEQUENCE ANIQAVLEII LIQAQSAXEE VLRNITXGQL FETL 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.717 174.600 0.196 0.000 1.055 7 S CA 0.000 58.289 58.200 0.149 0.000 1.107 7 S CB 0.000 63.280 63.200 0.133 0.000 0.593 8 S N 1.571 117.356 115.700 0.142 0.000 2.478 8 S HA 0.194 4.664 4.470 0.000 0.000 0.222 8 S C 1.720 176.397 174.600 0.130 0.000 1.008 8 S CA 0.013 58.290 58.200 0.128 0.000 0.928 8 S CB -0.133 63.119 63.200 0.087 0.000 0.781 8 S HN 0.447 nan 8.310 nan 0.000 0.518 9 R N 0.789 121.375 120.500 0.143 0.000 2.096 9 R HA -0.139 4.201 4.340 0.000 0.000 0.240 9 R C 2.031 178.439 176.300 0.179 0.000 1.139 9 R CA 1.835 58.029 56.100 0.157 0.000 0.952 9 R CB -0.585 29.814 30.300 0.165 0.000 0.854 9 R HN 0.452 nan 8.270 nan 0.000 0.436 10 F N 1.224 121.222 119.950 0.079 0.000 2.095 10 F HA -0.244 4.284 4.527 0.000 0.000 0.298 10 F C 2.619 178.482 175.800 0.106 0.000 1.104 10 F CA 1.931 59.994 58.000 0.105 0.000 1.232 10 F CB -0.601 38.497 39.000 0.163 0.000 0.987 10 F HN -0.067 nan 8.300 nan 0.000 0.475 11 S N 0.310 115.980 115.700 -0.049 0.000 2.383 11 S HA -0.141 4.329 4.470 0.000 0.000 0.227 11 S C 2.166 176.714 174.600 -0.087 0.000 1.026 11 S CA 1.533 59.645 58.200 -0.146 0.000 0.981 11 S CB -0.664 62.554 63.200 0.030 0.000 0.818 11 S HN 0.463 nan 8.310 nan 0.000 0.472 12 I N 1.644 122.213 120.570 -0.001 0.000 2.226 12 I HA -0.126 4.044 4.170 0.000 0.000 0.245 12 I C 2.861 178.988 176.117 0.015 0.000 1.100 12 I CA 1.111 62.431 61.300 0.032 0.000 1.374 12 I CB -0.546 37.477 38.000 0.038 0.000 1.057 12 I HN 0.404 nan 8.210 nan 0.000 0.413 13 A N 0.474 123.288 122.820 -0.010 0.000 1.898 13 A HA -0.123 4.197 4.320 0.000 0.000 0.216 13 A C 2.445 180.008 177.584 -0.034 0.000 1.181 13 A CA 1.464 53.507 52.037 0.011 0.000 0.620 13 A CB -0.913 18.129 19.000 0.070 0.000 0.819 13 A HN 0.212 nan 8.150 nan 0.000 0.442 14 V N -0.394 119.422 119.914 -0.164 0.000 2.287 14 V HA -0.347 3.773 4.120 0.000 0.000 0.248 14 V C 2.429 178.527 176.094 0.008 0.000 1.053 14 V CA 2.480 64.685 62.300 -0.159 0.000 1.027 14 V CB -1.056 30.556 31.823 -0.351 0.000 0.646 14 V HN 0.817 nan 8.190 nan 0.000 0.447 15 H N -0.795 118.221 119.070 -0.090 0.000 2.353 15 H HA -0.141 4.415 4.556 0.000 0.000 0.300 15 H C 2.405 177.729 175.328 -0.007 0.000 1.090 15 H CA 1.801 57.827 56.048 -0.036 0.000 1.327 15 H CB 0.063 29.800 29.762 -0.041 0.000 1.383 15 H HN 0.338 nan 8.280 nan 0.000 0.508 16 I N 0.585 121.192 120.570 0.062 0.000 2.163 16 I HA -0.329 3.841 4.170 0.000 0.000 0.243 16 I C 2.261 178.399 176.117 0.036 0.000 1.085 16 I CA 1.112 62.417 61.300 0.009 0.000 1.347 16 I CB -0.167 37.834 38.000 0.002 0.000 1.044 16 I HN 0.322 nan 8.210 nan 0.000 0.408 17 L N -0.211 121.034 121.223 0.038 0.000 2.131 17 L HA -0.207 4.133 4.340 0.000 0.000 0.210 17 L C 2.598 179.484 176.870 0.028 0.000 1.092 17 L CA 1.150 55.998 54.840 0.014 0.000 0.759 17 L CB -0.480 41.571 42.059 -0.014 0.000 0.903 17 L HN 0.207 nan 8.230 nan 0.000 0.435 18 S N -0.024 115.748 115.700 0.120 0.000 2.371 18 S HA -0.074 4.397 4.470 0.000 0.000 0.224 18 S C 1.957 176.685 174.600 0.213 0.000 1.029 18 S CA 0.986 59.329 58.200 0.239 0.000 0.978 18 S CB -0.209 63.205 63.200 0.358 0.000 0.833 18 S HN 0.274 nan 8.310 nan 0.000 0.466 19 I N 1.741 122.417 120.570 0.175 0.000 2.208 19 I HA -0.207 3.963 4.170 0.000 0.000 0.245 19 I C 1.965 178.140 176.117 0.097 0.000 1.097 19 I CA 1.183 62.573 61.300 0.151 0.000 1.363 19 I CB -0.436 37.624 38.000 0.100 0.000 1.051 19 I HN 0.225 nan 8.210 nan 0.000 0.413 20 L N 0.333 121.577 121.223 0.035 0.000 2.141 20 L HA -0.197 4.143 4.340 0.000 0.000 0.209 20 L C 2.517 179.365 176.870 -0.037 0.000 1.094 20 L CA 1.017 55.847 54.840 -0.017 0.000 0.763 20 L CB -0.584 41.442 42.059 -0.055 0.000 0.908 20 L HN 0.182 nan 8.230 nan 0.000 0.437 21 K N 1.558 121.915 120.400 -0.072 0.000 2.057 21 K HA -0.154 4.166 4.320 0.000 0.000 0.206 21 K C 1.397 177.948 176.600 -0.083 0.000 1.050 21 K CA 1.591 57.767 56.287 -0.185 0.000 0.935 21 K CB -0.121 32.059 32.500 -0.534 0.000 0.715 21 K HN 0.380 nan 8.250 nan 0.000 0.439 22 N N 0.328 119.062 118.700 0.056 0.000 2.380 22 N HA 0.052 4.793 4.740 0.000 0.000 0.255 22 N C -1.109 174.456 175.510 0.091 0.000 1.158 22 N CA -0.334 52.791 53.050 0.125 0.000 0.878 22 N CB -0.190 38.465 38.487 0.279 0.000 1.138 22 N HN 0.055 nan 8.380 nan 0.000 0.509 23 N N 0.994 119.720 118.700 0.044 0.000 2.277 23 N HA 0.396 5.136 4.740 0.000 0.000 0.286 23 N C -2.997 172.493 175.510 -0.034 0.000 1.140 23 N CA -0.816 52.234 53.050 -0.001 0.000 0.799 23 N CB 2.915 41.392 38.487 -0.016 0.000 1.596 23 N HN 0.073 nan 8.380 nan 0.000 0.473 24 P HA 0.068 nan 4.420 nan 0.000 0.272 24 P C 0.840 178.106 177.300 -0.056 0.000 1.223 24 P CA -0.094 62.980 63.100 -0.043 0.000 0.784 24 P CB 0.633 32.305 31.700 -0.046 0.000 0.923 25 S N 0.898 116.591 115.700 -0.012 0.000 2.383 25 S HA -0.197 4.273 4.470 0.000 0.000 0.229 25 S C 1.833 176.415 174.600 -0.030 0.000 1.030 25 S CA 1.578 59.776 58.200 -0.004 0.000 1.002 25 S CB -1.490 61.781 63.200 0.118 0.000 0.829 25 S HN 0.640 nan 8.310 nan 0.000 0.467 26 S N 1.033 116.715 115.700 -0.031 0.000 2.481 26 S HA 0.146 4.616 4.470 0.000 0.000 0.231 26 S C 1.637 176.179 174.600 -0.096 0.000 0.996 26 S CA 0.473 58.648 58.200 -0.042 0.000 0.942 26 S CB -0.450 62.731 63.200 -0.030 0.000 0.768 26 S HN 0.352 nan 8.310 nan 0.000 0.520 27 L N 1.458 122.583 121.223 -0.164 0.000 2.209 27 L HA 0.318 4.658 4.340 0.000 0.000 0.207 27 L C 0.920 177.598 176.870 -0.320 0.000 1.094 27 L CA 0.621 55.266 54.840 -0.325 0.000 0.790 27 L CB -0.481 41.284 42.059 -0.491 0.000 0.932 27 L HN 0.385 nan 8.230 nan 0.000 0.447 28 C N 1.511 120.707 119.300 -0.173 0.000 3.183 28 C HA 0.273 4.733 4.460 0.000 0.000 0.545 28 C C 1.098 176.086 174.990 -0.004 0.000 1.044 28 C CA -0.303 58.687 59.018 -0.047 0.000 1.117 28 C CB -2.544 25.164 27.740 -0.053 0.000 1.393 28 C HN 0.526 nan 8.230 nan 0.000 0.611 29 T N -1.664 112.917 114.554 0.045 0.000 2.934 29 T HA 0.267 4.617 4.350 0.000 0.000 0.283 29 T C 1.192 175.925 174.700 0.055 0.000 1.005 29 T CA -0.445 61.678 62.100 0.039 0.000 1.041 29 T CB 1.284 70.178 68.868 0.044 0.000 1.042 29 T HN 0.380 nan 8.240 nan 0.000 0.505 30 S N 1.555 117.265 115.700 0.017 0.000 2.372 30 S HA -0.189 4.281 4.470 0.000 0.000 0.227 30 S C 1.610 176.214 174.600 0.006 0.000 1.044 30 S CA 1.688 59.888 58.200 0.000 0.000 1.050 30 S CB -0.664 62.527 63.200 -0.015 0.000 0.901 30 S HN 0.832 nan 8.310 nan 0.000 0.447 31 D N 0.193 120.606 120.400 0.021 0.000 2.103 31 D HA -0.058 4.582 4.640 0.000 0.000 0.190 31 D C 0.924 177.238 176.300 0.025 0.000 0.997 31 D CA 0.928 54.939 54.000 0.019 0.000 0.833 31 D CB -0.566 40.253 40.800 0.032 0.000 0.961 31 D HN 0.452 nan 8.370 nan 0.000 0.447 35 E N 0.902 121.001 120.200 -0.167 0.000 2.047 35 E HA -0.119 4.231 4.350 0.000 0.000 0.191 35 E C 1.952 178.414 176.600 -0.230 0.000 0.987 35 E CA 1.491 57.782 56.400 -0.182 0.000 0.799 35 E CB -0.000 29.580 29.700 -0.200 0.000 0.752 35 E HN 0.491 nan 8.360 nan 0.000 0.449 36 S N 0.045 115.528 115.700 -0.362 0.000 2.365 36 S HA -0.141 4.329 4.470 0.000 0.000 0.225 36 S C 1.936 176.363 174.600 -0.288 0.000 1.039 36 S CA 1.303 59.286 58.200 -0.362 0.000 1.033 36 S CB -0.079 62.839 63.200 -0.470 0.000 0.887 36 S HN 0.146 nan 8.310 nan 0.000 0.447 37 V N 1.510 121.219 119.914 -0.342 0.000 3.306 37 V HA 0.118 4.239 4.120 0.000 0.000 0.264 37 V C 0.667 176.712 176.094 -0.082 0.000 1.149 37 V CA 0.520 62.652 62.300 -0.280 0.000 1.143 37 V CB -1.074 30.578 31.823 -0.285 0.000 0.767 37 V HN 0.633 nan 8.190 nan 0.000 0.476 38 N N 0.239 118.884 118.700 -0.091 0.000 2.756 38 N HA -0.165 4.575 4.740 0.000 0.000 0.248 38 N C -0.089 175.400 175.510 -0.034 0.000 1.062 38 N CA 1.125 54.146 53.050 -0.049 0.000 0.696 38 N CB -1.034 37.443 38.487 -0.017 0.000 0.946 38 N HN 0.587 nan 8.380 nan 0.000 0.548 39 T N -1.092 113.434 114.554 -0.047 0.000 2.669 39 T HA 0.628 4.978 4.350 0.000 0.000 0.283 39 T C -0.439 174.238 174.700 -0.037 0.000 1.019 39 T CA -0.133 61.948 62.100 -0.031 0.000 1.039 39 T CB 0.659 69.513 68.868 -0.023 0.000 1.374 39 T HN 0.449 nan 8.240 nan 0.000 0.523 40 N N 0.572 119.255 118.700 -0.028 0.000 2.476 40 N HA 0.447 5.187 4.740 0.000 0.000 0.275 40 N C -2.225 173.265 175.510 -0.033 0.000 1.190 40 N CA -1.386 51.647 53.050 -0.028 0.000 0.977 40 N CB 0.671 39.147 38.487 -0.020 0.000 1.200 40 N HN 0.165 nan 8.380 nan 0.000 0.515 41 P HA -0.089 nan 4.420 nan 0.000 0.220 41 P C 1.094 178.374 177.300 -0.034 0.000 1.148 41 P CA 0.572 63.654 63.100 -0.031 0.000 0.803 41 P CB 0.177 31.863 31.700 -0.023 0.000 0.782 42 V N -0.608 119.287 119.914 -0.031 0.000 2.427 42 V HA -0.179 3.941 4.120 0.000 0.000 0.248 42 V C 2.451 178.518 176.094 -0.045 0.000 1.051 42 V CA 1.528 63.807 62.300 -0.036 0.000 1.048 42 V CB -1.048 30.759 31.823 -0.027 0.000 0.666 42 V HN -0.014 nan 8.190 nan 0.000 0.456 43 V N -0.053 119.839 119.914 -0.037 0.000 2.237 43 V HA -0.231 3.890 4.120 0.000 0.000 0.245 43 V C 2.360 178.423 176.094 -0.051 0.000 1.046 43 V CA 1.877 64.156 62.300 -0.036 0.000 1.007 43 V CB -0.494 31.318 31.823 -0.019 0.000 0.638 43 V HN 0.359 nan 8.190 nan 0.000 0.445 44 I N 0.127 120.668 120.570 -0.049 0.000 2.145 44 I HA -0.308 3.862 4.170 0.000 0.000 0.244 44 I C 2.628 178.704 176.117 -0.069 0.000 1.075 44 I CA 1.953 63.221 61.300 -0.053 0.000 1.332 44 I CB -1.407 36.563 38.000 -0.049 0.000 1.033 44 I HN 0.351 nan 8.210 nan 0.000 0.410 45 R N 0.364 120.820 120.500 -0.073 0.000 2.081 45 R HA -0.199 4.141 4.340 0.000 0.000 0.235 45 R C 2.297 178.511 176.300 -0.143 0.000 1.131 45 R CA 1.319 57.367 56.100 -0.087 0.000 0.960 45 R CB -0.275 29.983 30.300 -0.070 0.000 0.856 45 R HN 0.176 nan 8.270 nan 0.000 0.436 46 K N 0.998 121.293 120.400 -0.175 0.000 2.002 46 K HA -0.051 4.269 4.320 0.000 0.000 0.209 46 K C 0.819 177.123 176.600 -0.492 0.000 1.048 46 K CA 1.167 57.263 56.287 -0.319 0.000 0.930 46 K CB -0.322 32.028 32.500 -0.250 0.000 0.714 46 K HN -0.022 nan 8.250 nan 0.000 0.438 50 Y N 3.188 123.478 120.300 -0.016 0.000 2.128 50 Y HA 0.091 4.642 4.550 0.000 0.000 0.284 50 Y C 2.320 178.191 175.900 -0.048 0.000 1.154 50 Y CA 0.853 58.939 58.100 -0.023 0.000 1.149 50 Y CB -0.953 37.512 38.460 0.008 0.000 0.976 50 Y HN 0.236 nan 8.280 nan 0.000 0.505 51 L N -0.278 121.044 121.223 0.165 0.000 2.141 51 L HA -0.194 4.146 4.340 0.000 0.000 0.209 51 L C 2.491 179.347 176.870 -0.024 0.000 1.094 51 L CA 1.403 56.308 54.840 0.109 0.000 0.763 51 L CB -0.488 41.687 42.059 0.193 0.000 0.908 51 L HN 0.162 nan 8.230 nan 0.000 0.437 52 K N -0.149 120.247 120.400 -0.005 0.000 2.025 52 K HA -0.166 4.154 4.320 0.000 0.000 0.207 52 K C 2.198 178.760 176.600 -0.063 0.000 1.049 52 K CA 1.019 57.294 56.287 -0.020 0.000 0.933 52 K CB 0.084 32.582 32.500 -0.004 0.000 0.714 52 K HN 0.224 nan 8.250 nan 0.000 0.438 53 Q N -0.231 119.539 119.800 -0.050 0.000 2.181 53 Q HA -0.118 4.222 4.340 0.000 0.000 0.205 53 Q C 1.755 177.656 176.000 -0.165 0.000 0.980 53 Q CA 1.429 57.193 55.803 -0.066 0.000 0.862 53 Q CB -0.045 28.690 28.738 -0.005 0.000 0.905 53 Q HN 0.392 nan 8.270 nan 0.000 0.429 54 A N -0.486 122.141 122.820 -0.322 0.000 2.251 54 A HA 0.321 4.641 4.320 0.000 0.000 0.209 54 A C 1.424 178.586 177.584 -0.703 0.000 1.187 54 A CA 0.882 52.558 52.037 -0.601 0.000 0.823 54 A CB -0.093 18.293 19.000 -1.024 0.000 0.846 54 A HN 0.410 nan 8.150 nan 0.000 0.486 55 G N -1.559 107.002 108.800 -0.399 0.000 2.136 55 G HA2 -0.311 3.649 3.960 0.000 0.000 0.242 55 G HA3 -0.311 3.649 3.960 0.000 0.000 0.242 55 G C 0.537 175.428 174.900 -0.014 0.000 0.989 55 G CA 0.483 45.483 45.100 -0.167 0.000 0.682 55 G HN 0.543 nan 8.290 nan 0.000 0.522 56 F N -0.329 119.648 119.950 0.045 0.000 2.473 56 F HA 0.364 4.891 4.527 0.000 0.000 0.294 56 F C 1.545 177.363 175.800 0.029 0.000 1.103 56 F CA 0.553 58.572 58.000 0.033 0.000 1.442 56 F CB 0.420 39.438 39.000 0.031 0.000 1.097 56 F HN 0.370 nan 8.300 nan 0.000 0.547 57 V N -2.594 117.427 119.914 0.180 0.000 3.130 57 V HA 0.532 4.652 4.120 0.000 0.000 0.310 57 V C -1.199 174.960 176.094 0.108 0.000 1.158 57 V CA -1.452 60.900 62.300 0.087 0.000 1.029 57 V CB 1.304 33.126 31.823 -0.002 0.000 1.057 57 V HN 0.165 nan 8.190 nan 0.000 0.436 58 Y N 0.830 121.146 120.300 0.027 0.000 2.496 58 Y HA 0.937 5.487 4.550 0.000 0.000 0.331 58 Y C -0.713 175.192 175.900 0.007 0.000 1.140 58 Y CA -1.477 56.629 58.100 0.011 0.000 1.166 58 Y CB 1.919 40.383 38.460 0.007 0.000 1.249 58 Y HN 0.517 nan 8.280 nan 0.000 0.479 59 V N 2.561 122.548 119.914 0.122 0.000 2.443 59 V HA 0.344 4.464 4.120 0.000 0.000 0.293 59 V C -0.912 175.260 176.094 0.131 0.000 1.021 59 V CA -1.117 61.211 62.300 0.047 0.000 0.848 59 V CB 1.077 32.900 31.823 0.000 0.000 0.998 59 V HN 0.910 nan 8.190 nan 0.000 0.424 60 N N 3.442 122.231 118.700 0.148 0.000 2.430 60 N HA 0.603 5.344 4.740 0.000 0.000 0.292 60 N C -0.514 175.031 175.510 0.059 0.000 1.051 60 N CA -0.828 52.297 53.050 0.125 0.000 0.917 60 N CB 1.636 40.225 38.487 0.171 0.000 1.164 60 N HN 0.557 nan 8.380 nan 0.000 0.484 61 R N 0.526 121.050 120.500 0.041 0.000 2.604 61 R HA 0.370 4.710 4.340 0.000 0.000 0.287 61 R C -0.005 176.307 176.300 0.020 0.000 0.970 61 R CA -0.738 55.375 56.100 0.023 0.000 0.946 61 R CB 1.462 31.771 30.300 0.014 0.000 1.127 61 R HN 0.726 nan 8.270 nan 0.000 0.473 62 G N 4.203 113.011 108.800 0.014 0.000 2.246 62 G HA2 -0.200 3.760 3.960 0.000 0.000 0.227 62 G HA3 -0.200 3.760 3.960 0.000 0.000 0.227 62 G C -1.925 172.982 174.900 0.011 0.000 0.404 62 G CA -0.792 44.314 45.100 0.010 0.000 1.034 62 G HN 0.378 nan 8.290 nan 0.000 0.425 63 P HA 0.410 nan 4.420 nan 0.000 0.271 63 P C 0.863 178.177 177.300 0.023 0.000 1.233 63 P CA 0.456 63.564 63.100 0.014 0.000 0.764 63 P CB 0.923 32.631 31.700 0.014 0.000 0.825 64 G N 2.059 110.869 108.800 0.016 0.000 2.380 64 G HA2 0.489 4.449 3.960 0.000 0.000 0.242 64 G HA3 0.489 4.449 3.960 0.000 0.000 0.242 64 G C 0.091 175.001 174.900 0.017 0.000 1.298 64 G CA 0.225 45.335 45.100 0.016 0.000 0.878 64 G HN 0.779 nan 8.290 nan 0.000 0.542 65 G N -0.831 107.983 108.800 0.022 0.000 2.356 65 G HA2 0.778 4.738 3.960 0.000 0.000 0.294 65 G HA3 0.778 4.738 3.960 0.000 0.000 0.294 65 G C -1.199 173.677 174.900 -0.039 0.000 1.423 65 G CA 0.218 45.320 45.100 0.004 0.000 0.806 65 G HN 1.712 nan 8.290 nan 0.000 0.527 66 A N -1.414 121.319 122.820 -0.145 0.000 2.587 66 A HA 1.111 5.431 4.320 0.000 0.000 0.293 66 A C 0.035 177.278 177.584 -0.567 0.000 1.087 66 A CA 0.264 52.059 52.037 -0.403 0.000 0.692 66 A CB 1.742 20.592 19.000 -0.251 0.000 1.291 66 A HN 2.533 nan 8.150 nan 0.000 0.407 67 G N -0.788 107.396 108.800 -1.026 0.000 2.488 67 G HA2 0.541 4.501 3.960 0.000 0.000 0.301 67 G HA3 0.541 4.501 3.960 0.000 0.000 0.301 67 G C -1.627 173.060 174.900 -0.355 0.000 1.339 67 G CA -0.787 43.964 45.100 -0.583 0.000 0.803 67 G HN 0.791 nan 8.290 nan 0.000 0.482 68 L N 0.564 121.782 121.223 -0.009 0.000 2.326 68 L HA 0.409 4.749 4.340 0.000 0.000 0.278 68 L C 1.060 178.057 176.870 0.211 0.000 1.092 68 L CA -0.549 54.335 54.840 0.074 0.000 0.810 68 L CB 1.418 43.491 42.059 0.024 0.000 1.153 68 L HN 0.423 nan 8.230 nan 0.000 0.439 69 L N 1.922 123.262 121.223 0.195 0.000 2.513 69 L HA 0.192 4.532 4.340 0.000 0.000 0.222 69 L C 0.345 177.278 176.870 0.105 0.000 1.096 69 L CA 0.454 55.397 54.840 0.173 0.000 0.857 69 L CB -0.002 42.161 42.059 0.174 0.000 1.026 69 L HN 0.521 nan 8.230 nan 0.000 0.469 70 K N 0.375 120.828 120.400 0.088 0.000 2.371 70 K HA 0.289 4.609 4.320 0.000 0.000 0.251 70 K C -1.224 175.346 176.600 -0.050 0.000 0.934 70 K CA -0.761 55.540 56.287 0.024 0.000 0.798 70 K CB 2.160 34.697 32.500 0.062 0.000 1.204 70 K HN -0.225 nan 8.250 nan 0.000 0.427 71 D N 2.698 123.026 120.400 -0.120 0.000 2.458 71 D HA 0.000 4.640 4.640 0.000 0.000 0.243 71 D C 1.654 177.819 176.300 -0.225 0.000 1.146 71 D CA 0.121 54.019 54.000 -0.170 0.000 0.877 71 D CB 0.929 41.575 40.800 -0.257 0.000 1.176 71 D HN 0.350 nan 8.370 nan 0.000 0.461 72 L N 2.410 123.548 121.223 -0.142 0.000 2.089 72 L HA -0.254 4.086 4.340 0.000 0.000 0.213 72 L C 2.283 179.107 176.870 -0.076 0.000 1.079 72 L CA 1.268 56.032 54.840 -0.126 0.000 0.758 72 L CB -0.645 41.333 42.059 -0.135 0.000 0.891 72 L HN 0.624 nan 8.230 nan 0.000 0.433 73 H N -0.210 118.832 119.070 -0.048 0.000 2.545 73 H HA -0.095 4.461 4.556 0.000 0.000 0.282 73 H C 1.110 176.423 175.328 -0.024 0.000 1.020 73 H CA 0.973 57.007 56.048 -0.024 0.000 1.243 73 H CB -0.121 29.636 29.762 -0.008 0.000 1.377 73 H HN 0.522 nan 8.280 nan 0.000 0.581 74 E N 0.730 120.704 120.200 -0.377 0.000 2.474 74 E HA 0.271 4.621 4.350 0.000 0.000 0.195 74 E C -0.020 176.484 176.600 -0.159 0.000 1.039 74 E CA -0.115 56.127 56.400 -0.264 0.000 0.881 74 E CB 0.691 30.210 29.700 -0.303 0.000 0.970 74 E HN 0.460 nan 8.360 nan 0.000 0.486 75 I N 1.990 122.448 120.570 -0.187 0.000 2.382 75 I HA 0.119 4.289 4.170 0.000 0.000 0.285 75 I C 0.387 176.408 176.117 -0.160 0.000 1.007 75 I CA -0.742 60.398 61.300 -0.266 0.000 1.142 75 I CB 1.573 39.284 38.000 -0.483 0.000 1.289 75 I HN -0.088 nan 8.210 nan 0.000 0.453 76 T N 3.043 117.538 114.554 -0.098 0.000 2.849 76 T HA 0.380 4.730 4.350 0.000 0.000 0.284 76 T C 1.237 175.934 174.700 -0.004 0.000 1.004 76 T CA -0.695 61.388 62.100 -0.028 0.000 1.021 76 T CB 1.313 70.181 68.868 0.001 0.000 1.013 76 T HN 0.461 nan 8.240 nan 0.000 0.527 77 L N 0.848 122.102 121.223 0.053 0.000 2.191 77 L HA -0.021 4.319 4.340 0.000 0.000 0.212 77 L C 2.417 179.379 176.870 0.153 0.000 1.103 77 L CA 0.710 55.653 54.840 0.172 0.000 0.769 77 L CB -0.644 41.551 42.059 0.227 0.000 0.908 77 L HN 0.602 nan 8.230 nan 0.000 0.438 78 L N -0.367 120.862 121.223 0.009 0.000 2.217 78 L HA -0.144 4.196 4.340 0.000 0.000 0.211 78 L C 1.979 178.838 176.870 -0.019 0.000 1.107 78 L CA 1.653 56.431 54.840 -0.102 0.000 0.783 78 L CB -0.554 41.391 42.059 -0.191 0.000 0.919 78 L HN 0.165 nan 8.230 nan 0.000 0.442 79 D N -0.745 119.716 120.400 0.101 0.000 2.097 79 D HA -0.148 4.492 4.640 0.000 0.000 0.197 79 D C 2.309 178.827 176.300 0.364 0.000 0.984 79 D CA 1.718 55.877 54.000 0.266 0.000 0.826 79 D CB -0.260 40.627 40.800 0.146 0.000 0.973 79 D HN 0.257 nan 8.370 nan 0.000 0.460 80 V N 0.840 120.894 119.914 0.234 0.000 2.255 80 V HA -0.297 3.823 4.120 0.000 0.000 0.247 80 V C 2.305 178.663 176.094 0.440 0.000 1.051 80 V CA 1.671 64.180 62.300 0.348 0.000 1.018 80 V CB -0.833 31.145 31.823 0.259 0.000 0.641 80 V HN 0.174 nan 8.190 nan 0.000 0.445 81 Y N 0.633 121.105 120.300 0.288 0.000 2.128 81 Y HA -0.307 4.243 4.550 0.000 0.000 0.284 81 Y C 2.591 178.549 175.900 0.096 0.000 1.154 81 Y CA 2.249 60.415 58.100 0.109 0.000 1.149 81 Y CB -0.544 37.753 38.460 -0.270 0.000 0.976 81 Y HN 0.380 nan 8.280 nan 0.000 0.505 82 H N -1.133 118.058 119.070 0.202 0.000 2.352 82 H HA -0.165 4.391 4.556 0.000 0.000 0.299 82 H C 2.271 177.584 175.328 -0.026 0.000 1.097 82 H CA 0.732 56.824 56.048 0.072 0.000 1.311 82 H CB -0.088 29.755 29.762 0.135 0.000 1.377 82 H HN 0.493 nan 8.280 nan 0.000 0.504 83 A N 0.608 123.552 122.820 0.207 0.000 1.930 83 A HA -0.111 4.209 4.320 0.000 0.000 0.217 83 A C 2.334 179.850 177.584 -0.114 0.000 1.175 83 A CA 1.582 53.672 52.037 0.089 0.000 0.627 83 A CB -0.513 18.644 19.000 0.262 0.000 0.815 83 A HN 0.354 nan 8.150 nan 0.000 0.443 84 V N -3.009 116.835 119.914 -0.117 0.000 3.649 84 V HA 0.204 4.324 4.120 0.000 0.000 0.275 84 V C 0.523 176.333 176.094 -0.474 0.000 1.281 84 V CA 0.673 62.776 62.300 -0.328 0.000 1.143 84 V CB -0.845 30.991 31.823 0.021 0.000 0.892 84 V HN 0.517 nan 8.190 nan 0.000 0.441 85 N N 0.530 118.992 118.700 -0.397 0.000 3.228 85 N HA 0.514 5.254 4.740 0.000 0.000 0.289 85 N C -1.068 174.279 175.510 -0.272 0.000 1.419 85 N CA 0.091 52.926 53.050 -0.360 0.000 1.088 85 N CB 1.311 39.536 38.487 -0.437 0.000 1.357 85 N HN 0.323 nan 8.380 nan 0.000 0.504 104 P HA -0.106 nan 4.420 nan 0.000 0.215 104 P C 1.409 178.709 177.300 0.000 0.000 1.157 104 P CA 1.602 64.702 63.100 0.000 0.000 0.868 104 P CB 0.214 31.914 31.700 0.000 0.000 0.788 105 I N -0.078 120.493 120.570 0.000 0.000 2.394 105 I HA -0.088 4.082 4.170 0.000 0.000 0.251 105 I C 2.683 178.801 176.117 0.001 0.000 1.136 105 I CA 1.643 62.943 61.300 0.000 0.000 1.425 105 I CB -1.168 36.832 38.000 0.000 0.000 1.079 105 I HN -0.026 nan 8.210 nan 0.000 0.425 106 G N 0.230 109.030 108.800 0.001 0.000 2.402 106 G HA2 -0.181 3.779 3.960 0.000 0.000 0.216 106 G HA3 -0.181 3.779 3.960 0.000 0.000 0.216 106 G C 1.861 176.761 174.900 0.001 0.000 1.162 106 G CA 0.703 45.803 45.100 0.001 0.000 0.777 106 G HN 0.469 nan 8.290 nan 0.000 0.539 107 A N 1.056 123.877 122.820 0.001 0.000 1.969 107 A HA -0.043 4.277 4.320 0.000 0.000 0.218 107 A C 2.239 179.824 177.584 0.001 0.000 1.169 107 A CA 1.902 53.940 52.037 0.001 0.000 0.635 107 A CB -0.400 18.601 19.000 0.001 0.000 0.810 107 A HN 0.351 nan 8.150 nan 0.000 0.445 108 N N 0.267 118.967 118.700 0.001 0.000 2.142 108 N HA -0.084 4.656 4.740 0.000 0.000 0.186 108 N C 1.548 177.058 175.510 0.001 0.000 1.023 108 N CA 1.349 54.399 53.050 0.001 0.000 0.852 108 N CB -0.281 38.206 38.487 0.000 0.000 0.998 108 N HN 0.403 nan 8.380 nan 0.000 0.424 109 I N 1.316 121.886 120.570 0.001 0.000 2.179 109 I HA -0.245 3.925 4.170 0.000 0.000 0.242 109 I C 1.978 178.096 176.117 0.001 0.000 1.088 109 I CA 1.329 62.630 61.300 0.001 0.000 1.357 109 I CB -0.997 37.003 38.000 0.001 0.000 1.051 109 I HN 0.311 nan 8.210 nan 0.000 0.409 110 Q N 0.512 120.313 119.800 0.001 0.000 2.084 110 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 110 Q C 2.422 178.423 176.000 0.001 0.000 0.978 110 Q CA 1.766 57.570 55.803 0.001 0.000 0.844 110 Q CB -0.198 28.541 28.738 0.002 0.000 0.898 110 Q HN 0.546 nan 8.270 nan 0.000 0.426 111 A N 0.597 123.418 122.820 0.001 0.000 1.855 111 A HA -0.130 4.190 4.320 0.000 0.000 0.215 111 A C 2.375 179.960 177.584 0.001 0.000 1.191 111 A CA 1.340 53.377 52.037 0.001 0.000 0.613 111 A CB -0.833 18.167 19.000 0.001 0.000 0.829 111 A HN 0.198 nan 8.150 nan 0.000 0.442 112 V N 0.339 120.254 119.914 0.001 0.000 2.392 112 V HA -0.276 3.844 4.120 0.000 0.000 0.249 112 V C 2.567 178.661 176.094 0.000 0.000 1.059 112 V CA 1.981 64.281 62.300 0.000 0.000 1.051 112 V CB -0.777 31.046 31.823 0.000 0.000 0.658 112 V HN 0.546 nan 8.190 nan 0.000 0.455 113 L N -0.631 120.592 121.223 0.001 0.000 2.056 113 L HA -0.186 4.154 4.340 0.000 0.000 0.207 113 L C 2.561 179.431 176.870 0.001 0.000 1.078 113 L CA 1.649 56.490 54.840 0.001 0.000 0.749 113 L CB -0.568 41.492 42.059 0.001 0.000 0.901 113 L HN 0.363 nan 8.230 nan 0.000 0.433 114 E N 0.160 120.361 120.200 0.002 0.000 2.085 114 E HA -0.235 4.115 4.350 0.000 0.000 0.194 114 E C 2.241 178.843 176.600 0.003 0.000 0.994 114 E CA 1.065 57.467 56.400 0.003 0.000 0.801 114 E CB 0.108 29.810 29.700 0.003 0.000 0.743 114 E HN 0.315 nan 8.360 nan 0.000 0.453 115 I N 0.727 121.298 120.570 0.002 0.000 2.286 115 I HA -0.245 3.926 4.170 0.000 0.000 0.248 115 I C 2.208 178.326 176.117 0.001 0.000 1.115 115 I CA 1.300 62.601 61.300 0.002 0.000 1.392 115 I CB -0.640 37.361 38.000 0.001 0.000 1.065 115 I HN 0.203 nan 8.210 nan 0.000 0.418 116 I N 0.269 120.839 120.570 -0.000 0.000 2.233 116 I HA -0.267 3.904 4.170 0.000 0.000 0.243 116 I C 2.503 178.618 176.117 -0.003 0.000 1.093 116 I CA 0.946 62.245 61.300 -0.002 0.000 1.380 116 I CB -0.278 37.721 38.000 -0.002 0.000 1.067 116 I HN 0.093 nan 8.210 nan 0.000 0.413 117 L N 0.414 121.637 121.223 -0.001 0.000 2.081 117 L HA -0.263 4.077 4.340 0.000 0.000 0.212 117 L C 2.515 179.385 176.870 0.001 0.000 1.080 117 L CA 1.559 56.399 54.840 -0.000 0.000 0.754 117 L CB -0.577 41.484 42.059 0.002 0.000 0.893 117 L HN 0.263 nan 8.230 nan 0.000 0.433 118 I N -0.734 119.838 120.570 0.003 0.000 2.226 118 I HA -0.307 3.863 4.170 0.000 0.000 0.245 118 I C 2.659 178.778 176.117 0.002 0.000 1.100 118 I CA 1.309 62.613 61.300 0.006 0.000 1.374 118 I CB -0.238 37.767 38.000 0.008 0.000 1.057 118 I HN 0.335 nan 8.210 nan 0.000 0.413 119 Q N 0.405 120.204 119.800 -0.002 0.000 2.124 119 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 119 Q C 2.455 178.447 176.000 -0.013 0.000 0.977 119 Q CA 1.709 57.509 55.803 -0.006 0.000 0.850 119 Q CB -0.250 28.484 28.738 -0.006 0.000 0.901 119 Q HN 0.588 nan 8.270 nan 0.000 0.429 120 A N 0.775 123.587 122.820 -0.014 0.000 1.877 120 A HA -0.277 4.044 4.320 0.000 0.000 0.216 120 A C 2.041 179.605 177.584 -0.033 0.000 1.186 120 A CA 1.697 53.721 52.037 -0.022 0.000 0.620 120 A CB -0.616 18.373 19.000 -0.018 0.000 0.822 120 A HN 0.286 nan 8.150 nan 0.000 0.443 121 Q N 0.390 120.175 119.800 -0.024 0.000 2.077 121 Q HA -0.152 4.188 4.340 0.000 0.000 0.206 121 Q C 2.192 178.165 176.000 -0.044 0.000 0.989 121 Q CA 2.504 58.289 55.803 -0.031 0.000 0.853 121 Q CB -0.577 28.163 28.738 0.002 0.000 0.907 121 Q HN 0.541 nan 8.270 nan 0.000 0.418 122 S N 0.417 116.103 115.700 -0.023 0.000 2.368 122 S HA 0.013 4.483 4.470 0.000 0.000 0.225 122 S C 0.967 175.539 174.600 -0.046 0.000 1.030 122 S CA 0.451 58.637 58.200 -0.023 0.000 0.999 122 S CB -0.722 62.474 63.200 -0.007 0.000 0.844 122 S HN 0.655 nan 8.310 nan 0.000 0.459 126 E N 1.220 121.354 120.200 -0.109 0.000 2.106 126 E HA -0.118 4.232 4.350 0.000 0.000 0.192 126 E C 1.943 178.499 176.600 -0.073 0.000 0.984 126 E CA 1.362 57.720 56.400 -0.070 0.000 0.806 126 E CB 0.311 29.982 29.700 -0.048 0.000 0.750 126 E HN -0.005 nan 8.360 nan 0.000 0.458 127 V N 1.279 121.139 119.914 -0.090 0.000 2.343 127 V HA -0.275 3.845 4.120 0.000 0.000 0.247 127 V C 2.304 178.349 176.094 -0.082 0.000 1.051 127 V CA 1.471 63.724 62.300 -0.078 0.000 1.036 127 V CB -0.382 31.390 31.823 -0.083 0.000 0.654 127 V HN 0.323 nan 8.190 nan 0.000 0.451 128 L N -0.433 120.709 121.223 -0.136 0.000 2.109 128 L HA -0.134 4.206 4.340 0.000 0.000 0.207 128 L C 2.694 179.519 176.870 -0.074 0.000 1.086 128 L CA 1.615 56.378 54.840 -0.128 0.000 0.760 128 L CB -0.641 41.254 42.059 -0.273 0.000 0.910 128 L HN 0.279 nan 8.230 nan 0.000 0.437 129 R N 0.681 121.132 120.500 -0.082 0.000 2.105 129 R HA -0.161 4.179 4.340 0.000 0.000 0.239 129 R C 1.564 177.855 176.300 -0.015 0.000 1.135 129 R CA 1.659 57.735 56.100 -0.040 0.000 0.967 129 R CB -0.059 30.224 30.300 -0.029 0.000 0.861 129 R HN 0.340 nan 8.270 nan 0.000 0.442 130 N N 0.300 118.989 118.700 -0.018 0.000 2.398 130 N HA 0.039 4.779 4.740 0.000 0.000 0.188 130 N C 0.018 175.531 175.510 0.004 0.000 1.122 130 N CA 0.411 53.458 53.050 -0.005 0.000 0.866 130 N CB 0.296 38.777 38.487 -0.010 0.000 0.970 130 N HN 0.387 nan 8.380 nan 0.000 0.462 131 I N -0.056 120.519 120.570 0.008 0.000 2.569 131 I HA 0.322 4.492 4.170 0.000 0.000 0.296 131 I C 0.144 176.278 176.117 0.029 0.000 1.028 131 I CA -0.556 60.758 61.300 0.022 0.000 1.082 131 I CB 1.867 39.883 38.000 0.026 0.000 1.264 131 I HN -0.073 nan 8.210 nan 0.000 0.429 135 Q N 0.147 120.008 119.800 0.103 0.000 2.016 135 Q HA 0.150 4.490 4.340 0.000 0.000 0.200 135 Q C 2.483 178.531 176.000 0.079 0.000 0.978 135 Q CA 1.452 57.303 55.803 0.079 0.000 0.833 135 Q CB -0.062 28.708 28.738 0.053 0.000 0.895 135 Q HN 0.435 nan 8.270 nan 0.000 0.427 136 L N 0.146 121.418 121.223 0.081 0.000 2.013 136 L HA -0.231 4.109 4.340 0.000 0.000 0.212 136 L C 2.264 179.185 176.870 0.086 0.000 1.073 136 L CA 1.488 56.367 54.840 0.066 0.000 0.753 136 L CB -0.274 41.822 42.059 0.061 0.000 0.890 136 L HN 0.198 nan 8.230 nan 0.000 0.432 137 F N 0.638 120.584 119.950 -0.007 0.000 2.171 137 F HA -0.216 4.311 4.527 0.000 0.000 0.300 137 F C 2.325 178.124 175.800 -0.002 0.000 1.090 137 F CA 1.841 59.838 58.000 -0.005 0.000 1.293 137 F CB -0.141 38.862 39.000 0.004 0.000 1.013 137 F HN 0.160 nan 8.300 nan 0.000 0.486 138 E N -0.708 119.548 120.200 0.094 0.000 2.268 138 E HA -0.187 4.164 4.350 0.000 0.000 0.195 138 E C 2.032 178.586 176.600 -0.078 0.000 0.995 138 E CA 1.458 57.861 56.400 0.005 0.000 0.836 138 E CB -0.239 29.500 29.700 0.065 0.000 0.763 138 E HN 0.518 nan 8.360 nan 0.000 0.491 139 T N -1.434 113.075 114.554 -0.075 0.000 3.113 139 T HA 0.073 4.423 4.350 0.000 0.000 0.256 139 T C 0.977 175.601 174.700 -0.127 0.000 1.131 139 T CA -0.040 62.013 62.100 -0.078 0.000 1.074 139 T CB -0.075 68.765 68.868 -0.047 0.000 0.944 139 T HN -0.092 nan 8.240 nan 0.000 0.516 140 L N 0.000 121.093 121.223 -0.217 0.000 2.949 140 L HA 0.000 4.340 4.340 0.000 0.000 0.249 140 L CA 0.000 54.695 54.840 -0.242 0.000 0.813 140 L CB 0.000 41.843 42.059 -0.360 0.000 0.961 140 L HN 0.000 nan 8.230 nan 0.000 0.502