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 3dzw_1_A DATA FIRST_RESID 1 DATA SEQUENCE DNILYSGETL SPGEFLNNGR YVFIMQEDcN LVLYDVDKPI WATNTGGLDR DATA SEQUENCE RcHLSMQSDG NLVVYSPRNN PIWASNTGGE NGNYVCVLQK DRNVVIYGTA DATA SEQUENCE RWATGTNIH 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.340 176.300 0.067 0.000 2.045 1 D CA 0.000 54.026 54.000 0.043 0.000 0.868 1 D CB 0.000 40.814 40.800 0.024 0.000 0.688 2 N N 0.676 119.412 118.700 0.060 0.000 2.236 2 N HA 0.141 4.880 4.740 -0.001 0.000 0.196 2 N C -0.133 175.379 175.510 0.003 0.000 1.114 2 N CA 0.199 53.282 53.050 0.055 0.000 0.859 2 N CB 0.987 39.506 38.487 0.053 0.000 0.982 2 N HN 0.446 nan 8.380 nan 0.000 0.493 3 I N 0.738 121.286 120.570 -0.037 0.000 2.582 3 I HA 0.298 4.467 4.170 -0.001 0.000 0.292 3 I C -1.344 174.682 176.117 -0.152 0.000 1.066 3 I CA -1.197 59.996 61.300 -0.178 0.000 1.053 3 I CB 2.578 40.305 38.000 -0.455 0.000 1.241 3 I HN -0.144 nan 8.210 nan 0.000 0.421 4 L N 7.325 128.474 121.223 -0.123 0.000 2.295 4 L HA 0.473 4.813 4.340 -0.001 0.000 0.281 4 L C -1.062 175.786 176.870 -0.038 0.000 1.018 4 L CA -0.110 54.733 54.840 0.004 0.000 0.841 4 L CB 0.307 42.422 42.059 0.093 0.000 1.218 4 L HN 0.281 nan 8.230 nan 0.000 0.424 5 Y N 1.857 122.207 120.300 0.084 0.000 2.301 5 Y HA 0.338 4.888 4.550 -0.000 0.000 0.328 5 Y C 1.208 177.171 175.900 0.105 0.000 1.242 5 Y CA 0.021 58.174 58.100 0.089 0.000 1.323 5 Y CB 0.873 39.369 38.460 0.060 0.000 1.266 5 Y HN 0.714 nan 8.280 nan 0.000 0.527 6 S N 0.593 116.467 115.700 0.290 0.000 2.537 6 S HA 0.365 4.834 4.470 -0.001 0.000 0.286 6 S C 1.104 175.819 174.600 0.192 0.000 1.299 6 S CA -0.020 58.320 58.200 0.233 0.000 1.067 6 S CB 0.383 63.758 63.200 0.292 0.000 0.864 6 S HN 1.389 nan 8.310 nan 0.000 0.494 7 G N 1.788 110.681 108.800 0.155 0.000 2.176 7 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.232 7 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.232 7 G C -0.264 174.702 174.900 0.111 0.000 0.986 7 G CA 0.090 45.261 45.100 0.118 0.000 0.643 7 G HN 0.782 nan 8.290 nan 0.000 0.522 8 E N 0.341 120.625 120.200 0.139 0.000 2.232 8 E HA 0.680 5.029 4.350 -0.001 0.000 0.264 8 E C 0.120 176.802 176.600 0.137 0.000 0.973 8 E CA -0.097 56.380 56.400 0.128 0.000 0.849 8 E CB 1.749 31.543 29.700 0.156 0.000 1.198 8 E HN 0.403 nan 8.360 nan 0.000 0.407 9 T N -1.591 113.035 114.554 0.119 0.000 2.896 9 T HA 0.565 4.915 4.350 -0.001 0.000 0.297 9 T C -0.751 174.020 174.700 0.118 0.000 1.108 9 T CA -0.899 61.290 62.100 0.149 0.000 1.004 9 T CB 0.657 69.614 68.868 0.148 0.000 1.159 9 T HN 0.243 nan 8.240 nan 0.000 0.499 10 L N 2.430 123.738 121.223 0.143 0.000 2.280 10 L HA 0.503 4.843 4.340 -0.001 0.000 0.287 10 L C 0.403 177.348 176.870 0.124 0.000 1.023 10 L CA -0.803 54.099 54.840 0.103 0.000 0.819 10 L CB 1.718 43.831 42.059 0.090 0.000 1.212 10 L HN 0.768 nan 8.230 nan 0.000 0.420 11 S N 3.623 119.373 115.700 0.085 0.000 2.624 11 S HA 0.307 4.776 4.470 -0.001 0.000 0.263 11 S C -2.329 172.326 174.600 0.091 0.000 1.287 11 S CA -1.029 57.223 58.200 0.087 0.000 0.990 11 S CB 0.537 63.762 63.200 0.042 0.000 0.950 11 S HN 0.392 nan 8.310 nan 0.000 0.561 12 P HA 0.136 nan 4.420 nan 0.000 0.261 12 P C 0.859 178.206 177.300 0.079 0.000 1.183 12 P CA 1.207 64.354 63.100 0.077 0.000 0.761 12 P CB -0.052 31.688 31.700 0.066 0.000 0.785 13 G N 1.890 110.743 108.800 0.089 0.000 2.199 13 G HA2 -0.240 3.720 3.960 -0.001 0.000 0.254 13 G HA3 -0.240 3.720 3.960 -0.001 0.000 0.254 13 G C 0.141 175.174 174.900 0.222 0.000 0.982 13 G CA -0.207 44.965 45.100 0.121 0.000 0.632 13 G HN 0.544 nan 8.290 nan 0.000 0.529 14 E N -0.396 119.909 120.200 0.175 0.000 2.345 14 E HA 0.656 5.006 4.350 -0.001 0.000 0.259 14 E C 0.100 176.847 176.600 0.246 0.000 1.117 14 E CA 0.075 56.566 56.400 0.151 0.000 0.913 14 E CB 0.668 30.379 29.700 0.017 0.000 1.057 14 E HN 0.731 nan 8.360 nan 0.000 0.432 15 F N -1.820 118.165 119.950 0.059 0.000 2.773 15 F HA 0.494 5.020 4.527 -0.001 0.000 0.314 15 F C -1.937 173.935 175.800 0.120 0.000 1.160 15 F CA -1.253 56.795 58.000 0.080 0.000 0.920 15 F CB 0.703 39.751 39.000 0.080 0.000 1.323 15 F HN 0.151 nan 8.300 nan 0.000 0.457 16 L N 2.579 124.037 121.223 0.392 0.000 2.334 16 L HA 0.580 4.920 4.340 -0.001 0.000 0.273 16 L C -0.946 176.202 176.870 0.463 0.000 1.013 16 L CA -0.916 54.111 54.840 0.311 0.000 0.816 16 L CB 1.960 44.193 42.059 0.288 0.000 1.278 16 L HN 0.860 nan 8.230 nan 0.000 0.431 17 N N 1.220 120.132 118.700 0.354 0.000 2.329 17 N HA 0.375 5.115 4.740 -0.001 0.000 0.282 17 N C -1.660 173.973 175.510 0.205 0.000 1.198 17 N CA -0.653 52.589 53.050 0.320 0.000 0.790 17 N CB 2.582 41.288 38.487 0.365 0.000 1.579 17 N HN 0.461 nan 8.380 nan 0.000 0.475 18 N N -0.058 118.747 118.700 0.176 0.000 2.875 18 N HA 0.318 5.058 4.740 -0.001 0.000 0.253 18 N C 0.431 175.948 175.510 0.011 0.000 1.296 18 N CA 0.945 54.066 53.050 0.120 0.000 0.816 18 N CB 0.792 39.380 38.487 0.168 0.000 1.504 18 N HN 1.073 nan 8.380 nan 0.000 0.582 19 G N 3.821 112.597 108.800 -0.040 0.000 2.565 19 G HA2 -0.375 3.584 3.960 -0.001 0.000 0.295 19 G HA3 -0.375 3.584 3.960 -0.001 0.000 0.295 19 G C 0.657 175.443 174.900 -0.190 0.000 1.165 19 G CA 0.630 45.644 45.100 -0.144 0.000 0.977 19 G HN 0.756 nan 8.290 nan 0.000 0.546 20 R N 0.304 120.566 120.500 -0.397 0.000 2.310 20 R HA 0.317 4.657 4.340 -0.001 0.000 0.202 20 R C -0.077 176.122 176.300 -0.169 0.000 0.933 20 R CA 0.309 56.233 56.100 -0.294 0.000 1.054 20 R CB 0.014 30.142 30.300 -0.286 0.000 0.985 20 R HN 0.441 nan 8.270 nan 0.000 0.489 21 Y N 0.466 120.807 120.300 0.068 0.000 2.342 21 Y HA 0.508 5.058 4.550 -0.000 0.000 0.334 21 Y C 0.028 176.007 175.900 0.132 0.000 1.067 21 Y CA -1.761 56.398 58.100 0.098 0.000 1.128 21 Y CB 1.800 40.307 38.460 0.079 0.000 1.200 21 Y HN -0.298 nan 8.280 nan 0.000 0.464 22 V N 4.331 124.452 119.914 0.345 0.000 2.577 22 V HA 0.315 4.435 4.120 -0.001 0.000 0.303 22 V C -1.391 174.948 176.094 0.407 0.000 1.042 22 V CA -0.971 61.510 62.300 0.301 0.000 0.872 22 V CB 1.969 33.865 31.823 0.123 0.000 0.998 22 V HN 0.558 nan 8.190 nan 0.000 0.423 23 F N 6.524 126.609 119.950 0.225 0.000 2.366 23 F HA 0.696 5.223 4.527 -0.001 0.000 0.366 23 F C -0.554 175.382 175.800 0.226 0.000 1.096 23 F CA -0.773 57.333 58.000 0.177 0.000 1.060 23 F CB 0.912 39.975 39.000 0.106 0.000 1.282 23 F HN 0.454 nan 8.300 nan 0.000 0.450 24 I N 7.126 127.677 120.570 -0.031 0.000 2.509 24 I HA 0.394 4.563 4.170 -0.001 0.000 0.293 24 I C -0.983 175.060 176.117 -0.124 0.000 1.020 24 I CA -1.221 60.090 61.300 0.018 0.000 1.088 24 I CB 1.732 39.810 38.000 0.130 0.000 1.267 24 I HN 0.612 nan 8.210 nan 0.000 0.430 25 M N 7.490 127.052 119.600 -0.063 0.000 2.497 25 M HA 0.288 4.768 4.480 -0.001 0.000 0.336 25 M C -0.492 175.809 176.300 0.002 0.000 1.378 25 M CA 0.235 55.497 55.300 -0.064 0.000 1.375 25 M CB -0.148 32.443 32.600 -0.015 0.000 1.337 25 M HN 0.486 nan 8.290 nan 0.000 0.461 26 Q N 1.969 121.762 119.800 -0.011 0.000 2.454 26 Q HA 0.033 4.373 4.340 -0.001 0.000 0.247 26 Q C 0.624 176.633 176.000 0.016 0.000 1.028 26 Q CA 0.077 55.890 55.803 0.017 0.000 0.910 26 Q CB 0.696 29.446 28.738 0.019 0.000 1.276 26 Q HN 0.643 nan 8.270 nan 0.000 0.489 27 E N 1.057 121.271 120.200 0.024 0.000 2.204 27 E HA -0.197 4.152 4.350 -0.001 0.000 0.195 27 E C 0.724 177.333 176.600 0.015 0.000 0.990 27 E CA 1.130 57.545 56.400 0.025 0.000 0.821 27 E CB 0.078 29.793 29.700 0.024 0.000 0.750 27 E HN 0.601 nan 8.360 nan 0.000 0.477 28 D N -0.448 119.955 120.400 0.006 0.000 2.324 28 D HA -0.052 4.588 4.640 -0.001 0.000 0.235 28 D C 0.373 176.664 176.300 -0.014 0.000 1.095 28 D CA -0.059 53.939 54.000 -0.003 0.000 0.871 28 D CB -0.400 40.397 40.800 -0.006 0.000 0.906 28 D HN 0.138 nan 8.370 nan 0.000 0.522 29 c N -0.987 117.605 118.600 -0.014 0.000 4.593 29 c HA -0.206 4.364 4.570 -0.001 0.000 0.263 29 c C 0.353 174.400 174.090 -0.071 0.000 1.378 29 c CA 0.118 56.430 56.329 -0.028 0.000 1.666 29 c CB -3.038 39.463 42.510 -0.015 0.000 1.603 29 c HN 0.598 nan 8.230 nan 0.000 0.704 30 N N 0.763 119.413 118.700 -0.084 0.000 2.426 30 N HA 0.579 5.318 4.740 -0.001 0.000 0.275 30 N C -0.761 174.648 175.510 -0.168 0.000 1.019 30 N CA -0.328 52.638 53.050 -0.140 0.000 0.941 30 N CB 0.809 39.222 38.487 -0.123 0.000 1.123 30 N HN 0.400 nan 8.380 nan 0.000 0.486 31 L N 5.085 126.153 121.223 -0.258 0.000 2.260 31 L HA 0.525 4.865 4.340 -0.001 0.000 0.289 31 L C -1.238 175.464 176.870 -0.279 0.000 1.057 31 L CA -0.341 54.313 54.840 -0.310 0.000 0.811 31 L CB 0.652 42.489 42.059 -0.371 0.000 1.184 31 L HN 0.267 nan 8.230 nan 0.000 0.429 32 V N 5.609 125.377 119.914 -0.243 0.000 2.735 32 V HA 0.470 4.589 4.120 -0.001 0.000 0.310 32 V C -0.724 175.333 176.094 -0.061 0.000 1.061 32 V CA -0.802 61.386 62.300 -0.187 0.000 0.913 32 V CB 1.908 33.523 31.823 -0.348 0.000 1.005 32 V HN 0.638 nan 8.190 nan 0.000 0.428 33 L N 4.485 125.764 121.223 0.094 0.000 2.272 33 L HA 0.634 4.974 4.340 -0.001 0.000 0.289 33 L C -1.287 175.555 176.870 -0.046 0.000 1.032 33 L CA 0.077 55.053 54.840 0.227 0.000 0.810 33 L CB 0.689 42.937 42.059 0.314 0.000 1.205 33 L HN 0.558 nan 8.230 nan 0.000 0.422 34 Y N 2.619 123.022 120.300 0.172 0.000 2.409 34 Y HA 0.428 4.978 4.550 -0.000 0.000 0.339 34 Y C -0.198 175.808 175.900 0.177 0.000 1.033 34 Y CA -0.648 57.529 58.100 0.128 0.000 1.094 34 Y CB 1.647 40.155 38.460 0.079 0.000 1.210 34 Y HN 0.524 nan 8.280 nan 0.000 0.456 35 D N 2.813 123.413 120.400 0.333 0.000 2.477 35 D HA 0.437 5.077 4.640 -0.001 0.000 0.239 35 D C 0.374 176.817 176.300 0.237 0.000 1.102 35 D CA 0.142 54.348 54.000 0.344 0.000 0.901 35 D CB 0.309 41.275 40.800 0.277 0.000 1.026 35 D HN 0.476 nan 8.370 nan 0.000 0.515 36 V N 3.236 123.259 119.914 0.182 0.000 0.687 36 V HA -0.408 3.712 4.120 -0.001 0.000 0.092 36 V C 1.473 177.603 176.094 0.060 0.000 0.833 36 V CA 2.079 64.425 62.300 0.076 0.000 3.109 36 V CB -1.110 30.741 31.823 0.046 0.000 0.222 36 V HN 0.768 nan 8.190 nan 0.000 0.151 37 D N 1.191 121.624 120.400 0.055 0.000 2.349 37 D HA 0.103 4.743 4.640 -0.001 0.000 0.214 37 D C 0.356 176.750 176.300 0.157 0.000 1.063 37 D CA 0.237 54.256 54.000 0.032 0.000 0.847 37 D CB 0.075 40.874 40.800 -0.001 0.000 0.933 37 D HN 0.726 nan 8.370 nan 0.000 0.513 38 K N 2.213 122.745 120.400 0.220 0.000 2.265 38 K HA 0.355 4.674 4.320 -0.001 0.000 0.267 38 K C -2.642 174.099 176.600 0.235 0.000 0.994 38 K CA -1.905 54.507 56.287 0.208 0.000 0.860 38 K CB 2.063 34.638 32.500 0.124 0.000 1.099 38 K HN -0.006 nan 8.250 nan 0.000 0.448 39 P HA 0.086 nan 4.420 nan 0.000 0.282 39 P C 0.129 177.385 177.300 -0.073 0.000 1.262 39 P CA -0.160 62.832 63.100 -0.180 0.000 0.773 39 P CB 0.551 32.098 31.700 -0.256 0.000 0.879 40 I N -0.961 119.578 120.570 -0.052 0.000 4.187 40 I HA 0.512 4.681 4.170 -0.001 0.000 0.326 40 I C -0.147 176.037 176.117 0.111 0.000 1.302 40 I CA -0.146 61.170 61.300 0.027 0.000 1.196 40 I CB 0.308 38.330 38.000 0.036 0.000 1.095 40 I HN 0.228 nan 8.210 nan 0.000 0.411 41 W N 1.601 122.822 121.300 -0.132 0.000 3.363 41 W HA 0.695 5.354 4.660 -0.001 0.000 0.306 41 W C -1.879 174.552 176.519 -0.147 0.000 1.253 41 W CA -0.252 57.030 57.345 -0.105 0.000 1.195 41 W CB 1.688 31.109 29.460 -0.065 0.000 1.366 41 W HN 0.083 nan 8.180 nan 0.000 0.551 42 A N 1.444 123.683 122.820 -0.968 0.000 2.608 42 A HA 0.504 4.824 4.320 -0.001 0.000 0.292 42 A C 0.263 176.979 177.584 -1.446 0.000 1.066 42 A CA -0.004 51.461 52.037 -0.952 0.000 0.676 42 A CB 1.022 19.719 19.000 -0.504 0.000 1.277 42 A HN 0.967 nan 8.150 nan 0.000 0.413 43 T N -0.997 112.912 114.554 -1.074 0.000 3.085 43 T HA 0.065 4.414 4.350 -0.001 0.000 0.263 43 T C 0.477 174.882 174.700 -0.490 0.000 1.127 43 T CA 0.832 62.358 62.100 -0.955 0.000 1.103 43 T CB -0.467 67.783 68.868 -1.030 0.000 0.921 43 T HN 1.031 nan 8.240 nan 0.000 0.510 44 N N 1.481 119.934 118.700 -0.411 0.000 2.740 44 N HA -0.127 4.613 4.740 -0.001 0.000 0.248 44 N C 0.319 175.735 175.510 -0.157 0.000 1.062 44 N CA 1.352 54.255 53.050 -0.245 0.000 0.704 44 N CB -2.065 36.298 38.487 -0.208 0.000 0.968 44 N HN 0.846 nan 8.380 nan 0.000 0.547 45 T N -3.900 110.557 114.554 -0.162 0.000 3.228 45 T HA 0.388 4.738 4.350 -0.001 0.000 0.278 45 T C 0.917 175.569 174.700 -0.079 0.000 1.014 45 T CA 0.032 62.075 62.100 -0.095 0.000 0.904 45 T CB 0.520 69.341 68.868 -0.079 0.000 1.110 45 T HN 0.385 nan 8.240 nan 0.000 0.541 46 G N -0.097 108.651 108.800 -0.087 0.000 2.406 46 G HA2 0.444 4.403 3.960 -0.001 0.000 0.251 46 G HA3 0.444 4.403 3.960 -0.001 0.000 0.251 46 G C 1.170 176.046 174.900 -0.040 0.000 1.271 46 G CA 0.005 45.068 45.100 -0.061 0.000 0.859 46 G HN 1.135 nan 8.290 nan 0.000 0.540 47 G N 0.994 109.778 108.800 -0.027 0.000 2.184 47 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.264 47 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.264 47 G C 1.150 176.042 174.900 -0.012 0.000 0.975 47 G CA 0.710 45.800 45.100 -0.017 0.000 0.642 47 G HN 0.626 nan 8.290 nan 0.000 0.536 48 L N 0.035 121.250 121.223 -0.015 0.000 2.109 48 L HA 0.353 4.693 4.340 -0.001 0.000 0.207 48 L C 1.347 178.218 176.870 0.002 0.000 1.086 48 L CA 2.109 56.945 54.840 -0.007 0.000 0.760 48 L CB -0.194 41.860 42.059 -0.008 0.000 0.910 48 L HN 0.466 nan 8.230 nan 0.000 0.437 49 D N -2.769 117.633 120.400 0.004 0.000 2.838 49 D HA 0.331 4.971 4.640 -0.001 0.000 0.334 49 D C -1.119 175.189 176.300 0.014 0.000 1.315 49 D CA -0.649 53.359 54.000 0.013 0.000 0.917 49 D CB 1.438 42.251 40.800 0.022 0.000 1.435 49 D HN -0.277 nan 8.370 nan 0.000 0.517 50 R N 0.373 120.886 120.500 0.022 0.000 2.670 50 R HA 0.583 4.922 4.340 -0.001 0.000 0.289 50 R C -0.598 175.725 176.300 0.037 0.000 0.965 50 R CA -0.313 55.801 56.100 0.024 0.000 0.899 50 R CB 0.945 31.258 30.300 0.021 0.000 1.173 50 R HN 0.438 nan 8.270 nan 0.000 0.456 51 R N 1.598 122.122 120.500 0.040 0.000 3.084 51 R HA -0.194 4.146 4.340 -0.001 0.000 0.258 51 R C -0.772 175.581 176.300 0.088 0.000 0.914 51 R CA 0.609 56.744 56.100 0.058 0.000 0.646 51 R CB -2.382 27.951 30.300 0.055 0.000 1.330 51 R HN 0.539 nan 8.270 nan 0.000 0.465 52 c N 1.206 119.853 118.600 0.078 0.000 2.362 52 c HA 0.519 5.089 4.570 -0.001 0.000 0.363 52 c C 0.915 175.090 174.090 0.141 0.000 1.220 52 c CA -0.533 55.850 56.329 0.090 0.000 2.379 52 c CB 1.004 43.530 42.510 0.027 0.000 2.351 52 c HN 0.645 nan 8.230 nan 0.000 0.582 53 H N 0.430 119.562 119.070 0.104 0.000 2.821 53 H HA 0.725 5.281 4.556 -0.000 0.000 0.373 53 H C -1.750 173.666 175.328 0.146 0.000 1.165 53 H CA -0.925 55.187 56.048 0.106 0.000 1.154 53 H CB 1.354 31.176 29.762 0.100 0.000 1.765 53 H HN 0.506 nan 8.280 nan 0.000 0.549 54 L N 1.762 123.095 121.223 0.184 0.000 2.295 54 L HA 0.440 4.780 4.340 -0.001 0.000 0.285 54 L C -0.395 176.632 176.870 0.261 0.000 1.035 54 L CA -0.100 54.832 54.840 0.153 0.000 0.806 54 L CB 1.742 43.865 42.059 0.106 0.000 1.214 54 L HN 0.712 nan 8.230 nan 0.000 0.426 55 S N 5.264 121.125 115.700 0.268 0.000 2.605 55 S HA 0.568 5.038 4.470 -0.001 0.000 0.308 55 S C -0.676 174.054 174.600 0.216 0.000 1.113 55 S CA -0.706 57.666 58.200 0.286 0.000 1.049 55 S CB 0.847 64.282 63.200 0.391 0.000 1.001 55 S HN 0.677 nan 8.310 nan 0.000 0.480 56 M N 5.372 125.080 119.600 0.180 0.000 2.151 56 M HA 0.388 4.868 4.480 -0.001 0.000 0.349 56 M C -0.303 176.073 176.300 0.127 0.000 1.284 56 M CA 0.177 55.561 55.300 0.139 0.000 1.173 56 M CB 0.304 32.987 32.600 0.138 0.000 1.469 56 M HN 0.661 nan 8.290 nan 0.000 0.439 57 Q N 1.941 121.793 119.800 0.087 0.000 2.312 57 Q HA 0.306 4.646 4.340 -0.001 0.000 0.236 57 Q C 0.774 176.810 176.000 0.060 0.000 0.965 57 Q CA -0.412 55.439 55.803 0.079 0.000 0.894 57 Q CB 0.943 29.724 28.738 0.072 0.000 1.225 57 Q HN 0.752 nan 8.270 nan 0.000 0.478 58 S N 1.152 116.915 115.700 0.105 0.000 2.515 58 S HA -0.112 4.357 4.470 -0.001 0.000 0.231 58 S C 0.844 175.551 174.600 0.180 0.000 0.987 58 S CA 1.081 59.387 58.200 0.176 0.000 0.936 58 S CB -0.108 63.178 63.200 0.144 0.000 0.766 58 S HN 0.679 nan 8.310 nan 0.000 0.528 59 D N 0.187 120.607 120.400 0.033 0.000 2.339 59 D HA 0.185 4.824 4.640 -0.001 0.000 0.217 59 D C 1.270 177.393 176.300 -0.295 0.000 1.050 59 D CA 0.734 54.728 54.000 -0.010 0.000 0.856 59 D CB -0.442 40.358 40.800 -0.001 0.000 0.922 59 D HN 0.349 nan 8.370 nan 0.000 0.518 60 G N 0.145 108.517 108.800 -0.714 0.000 2.175 60 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.244 60 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.244 60 G C 0.014 174.600 174.900 -0.523 0.000 0.982 60 G CA -0.058 44.254 45.100 -1.314 0.000 0.641 60 G HN 0.536 nan 8.290 nan 0.000 0.527 61 N N 0.160 118.695 118.700 -0.276 0.000 2.455 61 N HA 0.578 5.317 4.740 -0.001 0.000 0.280 61 N C -0.377 175.094 175.510 -0.066 0.000 1.055 61 N CA -0.583 52.375 53.050 -0.154 0.000 0.961 61 N CB 1.208 39.628 38.487 -0.112 0.000 1.121 61 N HN 0.284 nan 8.380 nan 0.000 0.476 62 L N 4.641 125.851 121.223 -0.021 0.000 2.265 62 L HA 0.539 4.878 4.340 -0.001 0.000 0.289 62 L C -1.255 175.703 176.870 0.147 0.000 1.033 62 L CA -0.422 54.488 54.840 0.117 0.000 0.814 62 L CB 0.855 43.043 42.059 0.214 0.000 1.203 62 L HN 0.262 nan 8.230 nan 0.000 0.423 63 V N 5.300 125.294 119.914 0.133 0.000 2.789 63 V HA 0.501 4.621 4.120 -0.001 0.000 0.311 63 V C -0.529 175.554 176.094 -0.019 0.000 1.073 63 V CA -0.870 61.430 62.300 -0.001 0.000 0.921 63 V CB 2.143 33.794 31.823 -0.287 0.000 1.009 63 V HN 0.393 nan 8.190 nan 0.000 0.426 64 V N 4.349 124.252 119.914 -0.017 0.000 2.383 64 V HA 0.444 4.564 4.120 -0.001 0.000 0.275 64 V C -0.913 175.010 176.094 -0.285 0.000 1.036 64 V CA -0.468 61.791 62.300 -0.070 0.000 0.889 64 V CB 0.920 32.767 31.823 0.041 0.000 0.985 64 V HN 0.725 nan 8.190 nan 0.000 0.459 65 Y N 2.411 122.553 120.300 -0.263 0.000 2.387 65 Y HA 0.495 5.044 4.550 -0.000 0.000 0.336 65 Y C 0.956 176.759 175.900 -0.160 0.000 1.067 65 Y CA -0.417 57.533 58.100 -0.251 0.000 1.114 65 Y CB 1.958 40.183 38.460 -0.392 0.000 1.208 65 Y HN 0.726 nan 8.280 nan 0.000 0.458 66 S N 2.830 118.605 115.700 0.124 0.000 2.624 66 S HA 0.215 4.685 4.470 -0.001 0.000 0.263 66 S C -1.854 172.829 174.600 0.139 0.000 1.287 66 S CA -1.117 57.143 58.200 0.099 0.000 0.990 66 S CB 1.048 64.296 63.200 0.080 0.000 0.950 66 S HN 0.518 nan 8.310 nan 0.000 0.561 67 P HA -0.073 nan 4.420 nan 0.000 0.221 67 P C 0.534 177.892 177.300 0.097 0.000 1.145 67 P CA 1.060 64.227 63.100 0.112 0.000 0.795 67 P CB -0.036 31.709 31.700 0.075 0.000 0.775 68 R N -0.496 120.056 120.500 0.088 0.000 2.391 68 R HA 0.172 4.512 4.340 -0.001 0.000 0.249 68 R C 0.292 176.645 176.300 0.089 0.000 0.957 68 R CA -0.074 56.069 56.100 0.072 0.000 1.093 68 R CB -1.381 28.952 30.300 0.056 0.000 1.156 68 R HN 0.194 nan 8.270 nan 0.000 0.526 69 N N -0.276 118.501 118.700 0.129 0.000 2.754 69 N HA -0.227 4.513 4.740 -0.001 0.000 0.248 69 N C -1.229 174.423 175.510 0.238 0.000 1.093 69 N CA 0.480 53.613 53.050 0.137 0.000 0.699 69 N CB -1.202 37.297 38.487 0.021 0.000 1.016 69 N HN 0.415 nan 8.380 nan 0.000 0.552 70 N N 0.460 119.311 118.700 0.252 0.000 2.400 70 N HA 0.390 5.130 4.740 -0.001 0.000 0.288 70 N C -2.790 172.822 175.510 0.171 0.000 1.024 70 N CA -1.699 51.475 53.050 0.208 0.000 0.894 70 N CB 1.437 39.985 38.487 0.103 0.000 1.173 70 N HN -0.077 nan 8.380 nan 0.000 0.487 71 P HA 0.066 nan 4.420 nan 0.000 0.271 71 P C 0.173 177.407 177.300 -0.110 0.000 1.216 71 P CA 0.018 62.968 63.100 -0.249 0.000 0.771 71 P CB 0.533 32.063 31.700 -0.284 0.000 0.864 72 I N -1.757 118.756 120.570 -0.094 0.000 4.327 72 I HA 0.549 4.719 4.170 -0.001 0.000 0.331 72 I C -0.413 175.763 176.117 0.098 0.000 1.348 72 I CA -0.177 61.124 61.300 0.001 0.000 1.152 72 I CB 0.335 38.345 38.000 0.017 0.000 1.151 72 I HN 0.248 nan 8.210 nan 0.000 0.410 73 W N 1.627 122.837 121.300 -0.149 0.000 3.645 73 W HA 0.681 5.341 4.660 -0.001 0.000 0.285 73 W C -2.076 174.369 176.519 -0.123 0.000 1.266 73 W CA -0.284 56.998 57.345 -0.105 0.000 1.212 73 W CB 1.445 30.863 29.460 -0.070 0.000 1.306 73 W HN 0.075 nan 8.180 nan 0.000 0.552 74 A N 2.012 124.221 122.820 -1.018 0.000 2.594 74 A HA 0.515 4.834 4.320 -0.001 0.000 0.295 74 A C 0.274 177.010 177.584 -1.413 0.000 1.071 74 A CA -0.022 51.449 52.037 -0.944 0.000 0.685 74 A CB 1.221 19.941 19.000 -0.466 0.000 1.285 74 A HN 1.146 nan 8.150 nan 0.000 0.405 75 S N 1.101 116.272 115.700 -0.881 0.000 2.522 75 S HA -0.022 4.448 4.470 -0.001 0.000 0.227 75 S C 0.513 174.917 174.600 -0.327 0.000 0.986 75 S CA 0.795 58.689 58.200 -0.511 0.000 0.929 75 S CB -0.426 62.692 63.200 -0.137 0.000 0.769 75 S HN 1.047 nan 8.310 nan 0.000 0.529 76 N N 1.315 119.824 118.700 -0.318 0.000 2.758 76 N HA -0.115 4.625 4.740 -0.001 0.000 0.248 76 N C 0.115 175.537 175.510 -0.147 0.000 1.076 76 N CA 1.380 54.304 53.050 -0.211 0.000 0.696 76 N CB -2.159 36.212 38.487 -0.194 0.000 0.979 76 N HN 0.869 nan 8.380 nan 0.000 0.550 77 T N -3.737 110.729 114.554 -0.147 0.000 3.266 77 T HA 0.405 4.755 4.350 -0.001 0.000 0.278 77 T C 0.878 175.495 174.700 -0.138 0.000 1.010 77 T CA 0.014 62.040 62.100 -0.123 0.000 0.909 77 T CB 0.491 69.284 68.868 -0.124 0.000 1.122 77 T HN 0.372 nan 8.240 nan 0.000 0.536 78 G N -0.417 108.312 108.800 -0.118 0.000 2.406 78 G HA2 0.564 4.524 3.960 -0.001 0.000 0.251 78 G HA3 0.564 4.524 3.960 -0.001 0.000 0.251 78 G C 0.254 175.121 174.900 -0.055 0.000 1.271 78 G CA 0.050 45.089 45.100 -0.101 0.000 0.859 78 G HN 0.673 nan 8.290 nan 0.000 0.540 79 G N 1.107 109.890 108.800 -0.028 0.000 3.046 79 G HA2 0.450 4.409 3.960 -0.001 0.000 0.137 79 G HA3 0.450 4.409 3.960 -0.001 0.000 0.137 79 G C -0.299 174.645 174.900 0.073 0.000 1.207 79 G CA -0.179 44.939 45.100 0.029 0.000 1.218 79 G HN 0.862 nan 8.290 nan 0.000 0.625 80 E N 0.840 121.113 120.200 0.121 0.000 2.392 80 E HA 0.140 4.490 4.350 -0.001 0.000 0.264 80 E C -0.066 176.651 176.600 0.195 0.000 1.024 80 E CA -0.435 56.043 56.400 0.130 0.000 0.903 80 E CB 0.892 30.658 29.700 0.110 0.000 0.963 80 E HN 0.414 nan 8.360 nan 0.000 0.432 81 N N 1.902 120.686 118.700 0.139 0.000 2.492 81 N HA 0.234 4.973 4.740 -0.001 0.000 0.262 81 N C -0.297 175.303 175.510 0.150 0.000 1.202 81 N CA 0.606 53.749 53.050 0.155 0.000 0.926 81 N CB 0.590 39.134 38.487 0.095 0.000 1.078 81 N HN 0.702 nan 8.380 nan 0.000 0.454 82 G N 2.217 111.134 108.800 0.196 0.000 2.393 82 G HA2 0.063 4.023 3.960 -0.001 0.000 0.264 82 G HA3 0.063 4.023 3.960 -0.001 0.000 0.264 82 G C -1.803 173.122 174.900 0.041 0.000 1.221 82 G CA -0.634 44.490 45.100 0.040 0.000 0.912 82 G HN 0.591 nan 8.290 nan 0.000 0.483 83 N N 0.204 118.808 118.700 -0.159 0.000 2.392 83 N HA 0.661 5.400 4.740 -0.001 0.000 0.283 83 N C -1.631 173.742 175.510 -0.229 0.000 1.003 83 N CA -0.073 52.943 53.050 -0.057 0.000 0.892 83 N CB 1.865 40.338 38.487 -0.024 0.000 1.193 83 N HN 0.412 nan 8.380 nan 0.000 0.487 84 Y N -0.581 119.779 120.300 0.100 0.000 2.634 84 Y HA 0.591 5.141 4.550 -0.001 0.000 0.340 84 Y C 0.158 176.115 175.900 0.095 0.000 1.058 84 Y CA -1.084 57.073 58.100 0.096 0.000 1.081 84 Y CB 1.633 40.139 38.460 0.077 0.000 1.295 84 Y HN 0.201 nan 8.280 nan 0.000 0.487 85 V N -1.585 118.476 119.914 0.245 0.000 2.808 85 V HA 0.622 4.742 4.120 -0.001 0.000 0.308 85 V C -1.218 174.926 176.094 0.084 0.000 1.099 85 V CA -1.200 61.146 62.300 0.076 0.000 0.920 85 V CB 1.187 32.981 31.823 -0.047 0.000 1.014 85 V HN 0.955 nan 8.190 nan 0.000 0.425 86 C N 5.212 124.514 119.300 0.004 0.000 2.251 86 C HA 0.838 5.298 4.460 -0.001 0.000 0.323 86 C C -0.156 174.803 174.990 -0.053 0.000 1.241 86 C CA -0.028 58.985 59.018 -0.009 0.000 1.601 86 C CB -0.275 27.479 27.740 0.022 0.000 2.251 86 C HN 0.897 nan 8.230 nan 0.000 0.488 87 V N 7.484 127.374 119.914 -0.041 0.000 2.448 87 V HA 0.391 4.511 4.120 -0.001 0.000 0.295 87 V C -0.127 175.904 176.094 -0.104 0.000 1.025 87 V CA -0.606 61.669 62.300 -0.043 0.000 0.859 87 V CB 1.503 33.359 31.823 0.055 0.000 0.988 87 V HN 0.757 nan 8.190 nan 0.000 0.431 88 L N 5.887 127.056 121.223 -0.090 0.000 2.282 88 L HA 0.420 4.760 4.340 -0.001 0.000 0.287 88 L C 0.306 177.168 176.870 -0.013 0.000 1.075 88 L CA 0.506 55.285 54.840 -0.102 0.000 0.839 88 L CB 0.383 42.434 42.059 -0.013 0.000 1.219 88 L HN 0.713 nan 8.230 nan 0.000 0.434 89 Q N 3.259 123.040 119.800 -0.032 0.000 2.312 89 Q HA 0.142 4.481 4.340 -0.001 0.000 0.236 89 Q C 0.849 176.900 176.000 0.086 0.000 0.965 89 Q CA -0.200 55.616 55.803 0.022 0.000 0.894 89 Q CB 1.055 29.798 28.738 0.009 0.000 1.225 89 Q HN 0.644 nan 8.270 nan 0.000 0.478 90 K N 0.418 120.876 120.400 0.098 0.000 2.362 90 K HA -0.156 4.164 4.320 -0.001 0.000 0.200 90 K C 0.458 177.170 176.600 0.188 0.000 1.046 90 K CA 1.663 58.040 56.287 0.149 0.000 0.952 90 K CB 0.066 32.617 32.500 0.086 0.000 0.753 90 K HN 0.569 nan 8.250 nan 0.000 0.466 91 D N 0.644 121.099 120.400 0.091 0.000 2.328 91 D HA -0.031 4.608 4.640 -0.001 0.000 0.221 91 D C 0.708 176.972 176.300 -0.060 0.000 1.072 91 D CA -0.187 53.843 54.000 0.049 0.000 0.850 91 D CB 0.166 40.975 40.800 0.015 0.000 0.922 91 D HN 0.381 nan 8.370 nan 0.000 0.516 92 R N -1.639 118.759 120.500 -0.170 0.000 3.728 92 R HA -0.174 4.165 4.340 -0.001 0.000 0.478 92 R C -0.505 175.568 176.300 -0.378 0.000 0.932 92 R CA 0.602 56.343 56.100 -0.598 0.000 1.317 92 R CB -1.788 28.010 30.300 -0.836 0.000 1.987 92 R HN 0.226 nan 8.270 nan 0.000 0.509 93 N N 0.141 118.698 118.700 -0.239 0.000 2.515 93 N HA 0.348 5.088 4.740 -0.001 0.000 0.279 93 N C -0.908 174.429 175.510 -0.289 0.000 1.164 93 N CA -0.108 52.794 53.050 -0.246 0.000 0.982 93 N CB 1.503 39.889 38.487 -0.168 0.000 1.170 93 N HN 0.055 nan 8.380 nan 0.000 0.474 94 V N 2.757 122.427 119.914 -0.406 0.000 2.357 94 V HA 0.457 4.576 4.120 -0.001 0.000 0.284 94 V C -0.379 175.472 176.094 -0.406 0.000 1.018 94 V CA -0.650 61.346 62.300 -0.506 0.000 0.841 94 V CB 1.295 32.586 31.823 -0.887 0.000 0.991 94 V HN 0.363 nan 8.190 nan 0.000 0.437 95 V N 6.025 125.760 119.914 -0.298 0.000 2.789 95 V HA 0.542 4.661 4.120 -0.001 0.000 0.311 95 V C -0.343 175.569 176.094 -0.302 0.000 1.073 95 V CA -0.632 61.466 62.300 -0.337 0.000 0.921 95 V CB 2.443 34.010 31.823 -0.428 0.000 1.009 95 V HN 0.664 nan 8.190 nan 0.000 0.426 96 I N 4.019 124.398 120.570 -0.318 0.000 2.331 96 I HA 0.467 4.637 4.170 -0.001 0.000 0.292 96 I C -1.093 174.884 176.117 -0.233 0.000 0.998 96 I CA -0.300 60.904 61.300 -0.161 0.000 1.267 96 I CB 0.928 38.878 38.000 -0.082 0.000 1.386 96 I HN 0.538 nan 8.210 nan 0.000 0.476 97 Y N 3.872 124.213 120.300 0.069 0.000 2.485 97 Y HA 0.832 5.381 4.550 -0.000 0.000 0.345 97 Y C 0.604 176.591 175.900 0.145 0.000 0.998 97 Y CA -0.632 57.516 58.100 0.080 0.000 1.059 97 Y CB 2.397 40.873 38.460 0.028 0.000 1.234 97 Y HN 0.664 nan 8.280 nan 0.000 0.461 98 G N 0.067 109.022 108.800 0.258 0.000 2.339 98 G HA2 0.360 4.320 3.960 -0.001 0.000 0.302 98 G HA3 0.360 4.320 3.960 -0.001 0.000 0.302 98 G C -0.828 174.047 174.900 -0.041 0.000 1.425 98 G CA -0.603 44.489 45.100 -0.013 0.000 0.899 98 G HN 0.702 nan 8.290 nan 0.000 0.619 99 T N -1.244 113.180 114.554 -0.217 0.000 2.771 99 T HA 0.716 5.066 4.350 -0.001 0.000 0.290 99 T C 1.016 175.601 174.700 -0.191 0.000 1.005 99 T CA 0.543 62.372 62.100 -0.451 0.000 0.944 99 T CB 1.005 69.637 68.868 -0.393 0.000 1.147 99 T HN 2.123 nan 8.240 nan 0.000 0.534 100 A N 0.740 123.460 122.820 -0.168 0.000 2.492 100 A HA 0.387 4.707 4.320 -0.001 0.000 0.254 100 A C 1.394 178.970 177.584 -0.014 0.000 1.091 100 A CA -0.672 51.329 52.037 -0.060 0.000 0.768 100 A CB 0.023 18.989 19.000 -0.057 0.000 1.028 100 A HN 0.747 nan 8.150 nan 0.000 0.498 101 R N 0.630 121.158 120.500 0.047 0.000 2.206 101 R HA 0.107 4.447 4.340 -0.001 0.000 0.198 101 R C -0.322 176.097 176.300 0.197 0.000 0.986 101 R CA 0.563 56.718 56.100 0.093 0.000 1.029 101 R CB 0.028 30.381 30.300 0.089 0.000 0.966 101 R HN 0.851 nan 8.270 nan 0.000 0.487 102 W N -0.759 120.524 121.300 -0.028 0.000 3.153 102 W HA 0.546 5.206 4.660 -0.001 0.000 0.316 102 W C -2.082 174.423 176.519 -0.023 0.000 1.255 102 W CA -0.613 56.718 57.345 -0.023 0.000 1.192 102 W CB 1.256 30.704 29.460 -0.020 0.000 1.400 102 W HN -0.004 nan 8.180 nan 0.000 0.568 103 A N 1.433 123.599 122.820 -1.089 0.000 2.604 103 A HA 0.496 4.816 4.320 -0.001 0.000 0.295 103 A C 0.345 177.106 177.584 -1.372 0.000 1.067 103 A CA -0.001 51.392 52.037 -1.074 0.000 0.683 103 A CB 1.093 19.814 19.000 -0.466 0.000 1.281 103 A HN 1.050 nan 8.150 nan 0.000 0.407 104 T N -1.458 112.517 114.554 -0.966 0.000 2.995 104 T HA 0.331 4.681 4.350 -0.001 0.000 0.269 104 T C 1.525 176.029 174.700 -0.326 0.000 1.091 104 T CA 1.330 63.102 62.100 -0.546 0.000 1.128 104 T CB -0.297 68.418 68.868 -0.255 0.000 0.891 104 T HN 2.683 nan 8.240 nan 0.000 0.492 105 G N 1.626 110.242 108.800 -0.306 0.000 2.176 105 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.252 105 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.252 105 G C 0.586 175.402 174.900 -0.141 0.000 1.024 105 G CA 0.631 45.611 45.100 -0.199 0.000 0.755 105 G HN 1.067 nan 8.290 nan 0.000 0.507 106 T N -1.356 113.115 114.554 -0.139 0.000 3.186 106 T HA 0.287 4.637 4.350 -0.001 0.000 0.257 106 T C 0.873 175.510 174.700 -0.104 0.000 1.029 106 T CA 0.216 62.257 62.100 -0.100 0.000 0.916 106 T CB 0.008 68.828 68.868 -0.079 0.000 1.041 106 T HN 0.740 nan 8.240 nan 0.000 0.562 107 N N 2.856 121.476 118.700 -0.133 0.000 2.453 107 N HA 0.252 4.992 4.740 -0.001 0.000 0.253 107 N C 0.117 175.522 175.510 -0.175 0.000 1.252 107 N CA -0.549 52.401 53.050 -0.166 0.000 0.917 107 N CB 0.976 39.338 38.487 -0.209 0.000 1.117 107 N HN 0.702 nan 8.380 nan 0.000 0.442 108 I N -3.366 117.086 120.570 -0.197 0.000 3.042 108 I HA 0.515 4.685 4.170 -0.001 0.000 0.310 108 I C -0.781 175.185 176.117 -0.252 0.000 1.117 108 I CA -1.116 60.086 61.300 -0.162 0.000 1.003 108 I CB 1.752 39.715 38.000 -0.062 0.000 1.228 108 I HN 0.392 nan 8.210 nan 0.000 0.443 109 H N 0.000 119.044 119.070 -0.043 0.000 2.539 109 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 109 H CA 0.000 56.023 56.048 -0.042 0.000 1.023 109 H CB 0.000 29.741 29.762 -0.034 0.000 1.292 109 H HN 0.000 nan 8.280 nan 0.000 0.496