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 2qhl_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDIKELHVKT VKRGENVTME cSMSKVKDKD KLAWYRQSFG KVPQYFVRYY DATA SEQUENCE SSNSGYKFAE GFKDSRFSMT VNDQKFDLNI IGTREDDGGE YFcGEVEGNT DATA SEQUENCE IKFTSGTRLQ F 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 D N 4.646 125.046 120.400 0.000 0.000 2.425 2 D HA 0.262 4.901 4.640 -0.002 0.000 0.247 2 D C -0.125 176.178 176.300 0.004 0.000 1.147 2 D CA 0.454 54.455 54.000 0.002 0.000 0.879 2 D CB 0.784 41.586 40.800 0.003 0.000 1.179 2 D HN 0.506 nan 8.370 nan 0.000 0.456 3 I N 2.060 122.631 120.570 0.003 0.000 2.668 3 I HA -0.094 4.075 4.170 -0.002 0.000 0.285 3 I C 1.268 177.392 176.117 0.012 0.000 1.168 3 I CA 0.250 61.553 61.300 0.004 0.000 1.424 3 I CB 0.203 38.202 38.000 -0.002 0.000 1.377 3 I HN 0.068 nan 8.210 nan 0.000 0.560 4 K N 7.050 127.463 120.400 0.020 0.000 2.447 4 K HA 0.062 4.380 4.320 -0.002 0.000 0.281 4 K C -0.141 176.484 176.600 0.042 0.000 1.031 4 K CA -0.172 56.136 56.287 0.035 0.000 1.019 4 K CB 0.469 33.000 32.500 0.051 0.000 0.918 4 K HN 0.494 nan 8.250 nan 0.000 0.476 5 E N 4.089 124.315 120.200 0.043 0.000 2.354 5 E HA 0.051 4.400 4.350 -0.002 0.000 0.269 5 E C -0.058 176.599 176.600 0.094 0.000 1.036 5 E CA -0.409 56.023 56.400 0.054 0.000 0.876 5 E CB 0.798 30.516 29.700 0.030 0.000 1.009 5 E HN 0.480 nan 8.360 nan 0.000 0.416 6 L N 2.108 123.408 121.223 0.129 0.000 2.529 6 L HA -0.033 4.305 4.340 -0.002 0.000 0.287 6 L C 0.758 177.737 176.870 0.181 0.000 1.241 6 L CA 0.433 55.389 54.840 0.193 0.000 0.857 6 L CB -0.160 42.028 42.059 0.216 0.000 1.113 6 L HN 0.536 nan 8.230 nan 0.000 0.504 7 H N 1.426 120.571 119.070 0.124 0.000 2.742 7 H HA 0.304 4.859 4.556 -0.002 0.000 0.302 7 H C -0.796 174.576 175.328 0.074 0.000 1.069 7 H CA -0.763 55.338 56.048 0.089 0.000 1.446 7 H CB 0.920 30.736 29.762 0.089 0.000 1.462 7 H HN 0.273 nan 8.280 nan 0.000 0.499 8 V N 6.928 127.029 119.914 0.313 0.000 2.364 8 V HA 0.152 4.271 4.120 -0.002 0.000 0.272 8 V C -0.131 176.074 176.094 0.186 0.000 1.036 8 V CA -0.392 62.023 62.300 0.192 0.000 0.880 8 V CB 0.887 32.778 31.823 0.113 0.000 0.991 8 V HN 0.764 nan 8.190 nan 0.000 0.460 9 K N 3.190 123.622 120.400 0.053 0.000 2.367 9 K HA 0.462 4.781 4.320 -0.002 0.000 0.263 9 K C -0.361 176.171 176.600 -0.114 0.000 1.000 9 K CA -0.413 55.840 56.287 -0.056 0.000 0.891 9 K CB 1.618 34.015 32.500 -0.172 0.000 1.117 9 K HN 0.591 nan 8.250 nan 0.000 0.443 10 T N 2.819 117.310 114.554 -0.105 0.000 2.728 10 T HA 0.271 4.619 4.350 -0.002 0.000 0.296 10 T C 0.062 174.625 174.700 -0.229 0.000 0.940 10 T CA -0.665 61.340 62.100 -0.157 0.000 1.013 10 T CB 0.496 69.316 68.868 -0.081 0.000 0.912 10 T HN 0.378 nan 8.240 nan 0.000 0.484 11 V N 1.453 121.115 119.914 -0.420 0.000 3.046 11 V HA 0.740 4.858 4.120 -0.002 0.000 0.316 11 V C -0.551 175.296 176.094 -0.413 0.000 1.104 11 V CA -1.395 60.640 62.300 -0.442 0.000 1.006 11 V CB 1.837 33.331 31.823 -0.549 0.000 1.058 11 V HN 0.637 nan 8.190 nan 0.000 0.440 12 K N 0.943 121.236 120.400 -0.177 0.000 2.123 12 K HA 0.526 4.845 4.320 -0.002 0.000 0.248 12 K C -0.154 176.540 176.600 0.157 0.000 0.969 12 K CA -0.826 55.474 56.287 0.023 0.000 0.882 12 K CB 1.477 33.987 32.500 0.016 0.000 1.080 12 K HN 0.736 nan 8.250 nan 0.000 0.441 13 R N 0.632 121.313 120.500 0.302 0.000 2.538 13 R HA -0.028 4.310 4.340 -0.002 0.000 0.282 13 R C 0.540 176.901 176.300 0.103 0.000 1.009 13 R CA 1.658 57.905 56.100 0.245 0.000 1.063 13 R CB -0.206 30.161 30.300 0.113 0.000 0.945 13 R HN 0.943 nan 8.270 nan 0.000 0.414 14 G N 2.721 111.564 108.800 0.072 0.000 2.234 14 G HA2 -0.300 3.658 3.960 -0.002 0.000 0.235 14 G HA3 -0.300 3.658 3.960 -0.002 0.000 0.235 14 G C 0.139 175.033 174.900 -0.011 0.000 0.997 14 G CA 0.275 45.385 45.100 0.016 0.000 0.623 14 G HN 0.668 nan 8.290 nan 0.000 0.514 15 E N 0.785 120.976 120.200 -0.015 0.000 2.408 15 E HA 0.352 4.701 4.350 -0.002 0.000 0.259 15 E C -0.131 176.419 176.600 -0.083 0.000 1.110 15 E CA -0.439 55.927 56.400 -0.057 0.000 0.929 15 E CB 0.224 29.873 29.700 -0.085 0.000 0.971 15 E HN 0.310 nan 8.360 nan 0.000 0.438 16 N N 1.384 120.025 118.700 -0.098 0.000 2.405 16 N HA 0.366 5.104 4.740 -0.002 0.000 0.299 16 N C -1.293 174.126 175.510 -0.151 0.000 1.075 16 N CA -0.468 52.507 53.050 -0.125 0.000 0.884 16 N CB 1.966 40.390 38.487 -0.106 0.000 1.194 16 N HN 0.214 nan 8.380 nan 0.000 0.491 17 V N 0.781 120.578 119.914 -0.194 0.000 2.876 17 V HA 0.652 4.771 4.120 -0.002 0.000 0.312 17 V C -0.932 175.020 176.094 -0.237 0.000 1.085 17 V CA -0.283 61.885 62.300 -0.221 0.000 0.945 17 V CB 2.258 33.925 31.823 -0.261 0.000 1.017 17 V HN 0.710 nan 8.190 nan 0.000 0.428 18 T N 7.297 121.718 114.554 -0.222 0.000 2.879 18 T HA 0.558 4.906 4.350 -0.002 0.000 0.290 18 T C -0.608 173.958 174.700 -0.223 0.000 0.993 18 T CA -0.305 61.666 62.100 -0.214 0.000 0.975 18 T CB 1.223 70.007 68.868 -0.139 0.000 0.981 18 T HN 0.622 nan 8.240 nan 0.000 0.439 19 M N 2.782 122.213 119.600 -0.281 0.000 2.205 19 M HA 0.387 4.865 4.480 -0.002 0.000 0.344 19 M C 0.023 176.348 176.300 0.043 0.000 1.085 19 M CA -0.644 54.526 55.300 -0.217 0.000 1.001 19 M CB 1.681 33.987 32.600 -0.490 0.000 1.626 19 M HN 0.477 nan 8.290 nan 0.000 0.442 20 E N 1.493 121.836 120.200 0.238 0.000 2.301 20 E HA 0.431 4.780 4.350 -0.002 0.000 0.275 20 E C -1.257 175.647 176.600 0.506 0.000 1.030 20 E CA -0.447 56.148 56.400 0.326 0.000 0.852 20 E CB 2.071 31.900 29.700 0.215 0.000 1.060 20 E HN 0.622 nan 8.360 nan 0.000 0.401 21 c N 2.403 121.273 118.600 0.451 0.000 2.782 21 c HA 0.382 4.951 4.570 -0.002 0.000 0.328 21 c C -0.334 173.913 174.090 0.261 0.000 1.145 21 c CA -0.480 56.035 56.329 0.310 0.000 1.358 21 c CB 1.330 43.995 42.510 0.258 0.000 1.841 21 c HN 0.742 nan 8.230 nan 0.000 0.477 22 S N 5.722 121.518 115.700 0.161 0.000 2.499 22 S HA 0.391 4.860 4.470 -0.002 0.000 0.279 22 S C 1.121 175.771 174.600 0.084 0.000 1.219 22 S CA -0.580 57.693 58.200 0.123 0.000 1.062 22 S CB 0.797 64.046 63.200 0.082 0.000 0.978 22 S HN 0.757 nan 8.310 nan 0.000 0.489 23 M N 3.814 123.468 119.600 0.089 0.000 2.098 23 M HA -0.041 4.438 4.480 -0.002 0.000 0.262 23 M C 2.505 178.798 176.300 -0.011 0.000 1.072 23 M CA 1.868 57.180 55.300 0.020 0.000 1.133 23 M CB -2.020 30.607 32.600 0.044 0.000 1.344 23 M HN 0.929 nan 8.290 nan 0.000 0.414 24 S N 0.066 115.774 115.700 0.013 0.000 2.461 24 S HA -0.178 4.291 4.470 -0.002 0.000 0.246 24 S C 1.527 176.118 174.600 -0.015 0.000 1.007 24 S CA 1.264 59.465 58.200 0.001 0.000 0.976 24 S CB -0.548 62.661 63.200 0.016 0.000 0.763 24 S HN 0.532 nan 8.310 nan 0.000 0.508 25 K N 0.361 120.749 120.400 -0.019 0.000 2.358 25 K HA 0.324 4.642 4.320 -0.002 0.000 0.197 25 K C -0.454 176.111 176.600 -0.057 0.000 1.025 25 K CA -0.141 56.128 56.287 -0.030 0.000 1.104 25 K CB 0.819 33.310 32.500 -0.015 0.000 0.855 25 K HN 0.216 nan 8.250 nan 0.000 0.531 26 V N 2.075 121.941 119.914 -0.081 0.000 2.546 26 V HA 0.060 4.178 4.120 -0.002 0.000 0.284 26 V C 1.205 177.228 176.094 -0.119 0.000 1.050 26 V CA -0.126 62.100 62.300 -0.123 0.000 0.981 26 V CB 1.551 33.264 31.823 -0.184 0.000 0.990 26 V HN 0.092 nan 8.190 nan 0.000 0.474 27 K N 1.998 122.326 120.400 -0.119 0.000 2.141 27 K HA 0.075 4.393 4.320 -0.002 0.000 0.202 27 K C 0.273 176.801 176.600 -0.121 0.000 1.045 27 K CA 0.863 57.088 56.287 -0.103 0.000 0.971 27 K CB 0.282 32.730 32.500 -0.086 0.000 0.795 27 K HN 0.756 nan 8.250 nan 0.000 0.459 28 D N 0.614 120.929 120.400 -0.143 0.000 2.440 28 D HA 0.178 4.816 4.640 -0.002 0.000 0.252 28 D C 0.164 176.333 176.300 -0.219 0.000 1.180 28 D CA -0.099 53.810 54.000 -0.152 0.000 0.894 28 D CB 1.209 41.943 40.800 -0.110 0.000 1.111 28 D HN -0.109 nan 8.370 nan 0.000 0.544 29 K N 1.515 121.718 120.400 -0.327 0.000 2.211 29 K HA -0.119 4.200 4.320 -0.002 0.000 0.204 29 K C 0.772 177.154 176.600 -0.364 0.000 1.047 29 K CA 0.899 56.836 56.287 -0.584 0.000 0.935 29 K CB 0.331 32.138 32.500 -1.156 0.000 0.728 29 K HN 0.368 nan 8.250 nan 0.000 0.452 30 D N 0.808 121.128 120.400 -0.133 0.000 2.218 30 D HA -0.114 4.525 4.640 -0.002 0.000 0.204 30 D C 1.208 177.511 176.300 0.004 0.000 0.976 30 D CA 1.054 55.081 54.000 0.046 0.000 0.853 30 D CB 0.130 40.943 40.800 0.021 0.000 0.939 30 D HN 0.044 nan 8.370 nan 0.000 0.481 31 K N 0.151 120.508 120.400 -0.072 0.000 2.437 31 K HA 0.112 4.431 4.320 -0.002 0.000 0.198 31 K C 0.366 176.916 176.600 -0.083 0.000 1.024 31 K CA -0.334 55.910 56.287 -0.071 0.000 1.148 31 K CB 0.333 32.779 32.500 -0.089 0.000 0.860 31 K HN 0.130 nan 8.250 nan 0.000 0.515 32 L N 0.870 122.016 121.223 -0.128 0.000 2.289 32 L HA 0.525 4.863 4.340 -0.002 0.000 0.285 32 L C -0.781 176.052 176.870 -0.062 0.000 1.049 32 L CA -0.256 54.457 54.840 -0.211 0.000 0.804 32 L CB 1.390 43.130 42.059 -0.531 0.000 1.195 32 L HN 0.138 nan 8.230 nan 0.000 0.428 33 A N 3.592 126.487 122.820 0.126 0.000 2.612 33 A HA 0.604 4.923 4.320 -0.002 0.000 0.293 33 A C -2.126 175.720 177.584 0.436 0.000 1.075 33 A CA -0.652 51.608 52.037 0.371 0.000 0.680 33 A CB 0.403 19.555 19.000 0.253 0.000 1.279 33 A HN 0.681 nan 8.150 nan 0.000 0.411 34 W N -0.002 121.537 121.300 0.398 0.000 2.449 34 W HA 0.663 5.322 4.660 -0.002 0.000 0.331 34 W C -0.834 175.736 176.519 0.085 0.000 1.119 34 W CA 0.431 57.996 57.345 0.367 0.000 1.240 34 W CB 1.184 30.807 29.460 0.271 0.000 1.251 34 W HN 0.592 nan 8.180 nan 0.000 0.576 35 Y N 1.810 122.493 120.300 0.639 0.000 2.409 35 Y HA 0.457 5.006 4.550 -0.002 0.000 0.343 35 Y C 0.101 176.052 175.900 0.084 0.000 0.973 35 Y CA -1.358 56.979 58.100 0.395 0.000 1.064 35 Y CB 1.812 40.557 38.460 0.475 0.000 1.207 35 Y HN 0.235 nan 8.280 nan 0.000 0.452 36 R N 2.801 123.229 120.500 -0.119 0.000 2.387 36 R HA 0.371 4.709 4.340 -0.002 0.000 0.314 36 R C -1.286 174.712 176.300 -0.504 0.000 0.958 36 R CA -0.614 55.084 56.100 -0.670 0.000 0.846 36 R CB 1.228 30.829 30.300 -1.166 0.000 1.147 36 R HN 0.796 nan 8.270 nan 0.000 0.447 37 Q N 3.238 122.661 119.800 -0.629 0.000 2.401 37 Q HA 0.259 4.597 4.340 -0.002 0.000 0.260 37 Q C -1.152 174.652 176.000 -0.327 0.000 1.034 37 Q CA -0.467 55.123 55.803 -0.355 0.000 0.737 37 Q CB 1.685 30.294 28.738 -0.214 0.000 1.227 37 Q HN 0.703 nan 8.270 nan 0.000 0.488 38 S N 2.629 118.193 115.700 -0.227 0.000 2.579 38 S HA 0.149 4.618 4.470 -0.002 0.000 0.275 38 S C -0.161 174.432 174.600 -0.010 0.000 1.345 38 S CA -0.399 57.738 58.200 -0.104 0.000 1.031 38 S CB 0.252 63.413 63.200 -0.065 0.000 0.892 38 S HN 0.561 nan 8.310 nan 0.000 0.529 39 F N 2.166 122.080 119.950 -0.061 0.000 2.608 39 F HA 0.365 4.890 4.527 -0.002 0.000 0.380 39 F C 1.469 177.257 175.800 -0.019 0.000 1.083 39 F CA 1.213 59.197 58.000 -0.027 0.000 1.266 39 F CB -0.200 38.796 39.000 -0.006 0.000 1.076 39 F HN 0.813 nan 8.300 nan 0.000 0.574 40 G N 3.232 111.656 108.800 -0.627 0.000 2.162 40 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.260 40 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.260 40 G C 0.084 174.879 174.900 -0.176 0.000 0.976 40 G CA 0.175 45.033 45.100 -0.403 0.000 0.655 40 G HN 0.547 nan 8.290 nan 0.000 0.533 41 K N -0.139 120.180 120.400 -0.135 0.000 2.221 41 K HA 0.690 5.009 4.320 -0.002 0.000 0.243 41 K C 0.525 177.089 176.600 -0.061 0.000 0.968 41 K CA -0.943 55.300 56.287 -0.073 0.000 0.846 41 K CB 1.944 34.413 32.500 -0.051 0.000 1.141 41 K HN 0.100 nan 8.250 nan 0.000 0.434 42 V N 3.298 123.197 119.914 -0.024 0.000 2.740 42 V HA 0.071 4.190 4.120 -0.002 0.000 0.303 42 V C -1.968 174.144 176.094 0.030 0.000 1.054 42 V CA -1.160 61.145 62.300 0.008 0.000 1.106 42 V CB 0.262 32.101 31.823 0.027 0.000 0.957 42 V HN 0.593 nan 8.190 nan 0.000 0.486 43 P HA 0.201 nan 4.420 nan 0.000 0.269 43 P C -0.744 176.666 177.300 0.183 0.000 1.215 43 P CA -0.082 63.092 63.100 0.124 0.000 0.780 43 P CB 0.405 32.257 31.700 0.253 0.000 0.898 44 Q N 0.805 120.707 119.800 0.170 0.000 2.356 44 Q HA 0.244 4.582 4.340 -0.002 0.000 0.270 44 Q C -0.935 175.223 176.000 0.263 0.000 1.058 44 Q CA -0.986 54.945 55.803 0.215 0.000 0.802 44 Q CB 1.771 30.558 28.738 0.082 0.000 1.303 44 Q HN 0.408 nan 8.270 nan 0.000 0.444 45 Y N 2.343 122.755 120.300 0.187 0.000 2.881 45 Y HA -0.182 4.367 4.550 -0.002 0.000 0.335 45 Y C -0.524 175.373 175.900 -0.006 0.000 1.263 45 Y CA 0.834 58.830 58.100 -0.173 0.000 1.572 45 Y CB 0.136 38.565 38.460 -0.051 0.000 1.237 45 Y HN 0.719 nan 8.280 nan 0.000 0.568 46 F N 5.605 125.063 119.950 -0.821 0.000 2.549 46 F HA 0.416 4.941 4.527 -0.003 0.000 0.275 46 F C -0.558 174.794 175.800 -0.747 0.000 0.990 46 F CA 0.744 58.337 58.000 -0.679 0.000 1.274 46 F CB 0.287 39.071 39.000 -0.361 0.000 1.064 46 F HN 0.355 nan 8.300 nan 0.000 0.715 47 V N 2.372 121.933 119.914 -0.589 0.000 3.000 47 V HA 0.469 4.587 4.120 -0.002 0.000 0.300 47 V C -1.470 174.725 176.094 0.168 0.000 1.251 47 V CA -0.655 61.323 62.300 -0.536 0.000 0.972 47 V CB 2.072 33.087 31.823 -1.346 0.000 1.065 47 V HN 0.375 nan 8.190 nan 0.000 0.431 48 R N 4.522 125.232 120.500 0.350 0.000 2.854 48 R HA 0.590 4.928 4.340 -0.002 0.000 0.271 48 R C -1.000 175.622 176.300 0.536 0.000 0.996 48 R CA -0.720 55.677 56.100 0.495 0.000 0.961 48 R CB 1.521 32.045 30.300 0.372 0.000 1.182 48 R HN 0.761 nan 8.270 nan 0.000 0.479 49 Y N 1.495 122.011 120.300 0.360 0.000 2.683 49 Y HA 0.081 4.630 4.550 -0.002 0.000 0.340 49 Y C -1.206 174.888 175.900 0.323 0.000 1.245 49 Y CA 0.574 58.867 58.100 0.321 0.000 1.485 49 Y CB 0.414 38.846 38.460 -0.047 0.000 1.328 49 Y HN 0.616 nan 8.280 nan 0.000 0.603 50 Y N 3.485 123.316 120.300 -0.781 0.000 2.504 50 Y HA 0.294 4.842 4.550 -0.002 0.000 0.344 50 Y C -0.470 174.956 175.900 -0.790 0.000 1.023 50 Y CA -1.060 56.713 58.100 -0.544 0.000 1.020 50 Y CB 1.872 40.193 38.460 -0.232 0.000 1.282 50 Y HN 0.576 nan 8.280 nan 0.000 0.454 51 S N 4.036 119.265 115.700 -0.786 0.000 3.900 51 S HA 0.415 4.884 4.470 -0.002 0.000 0.248 51 S C -0.809 173.640 174.600 -0.252 0.000 1.310 51 S CA 0.372 58.331 58.200 -0.400 0.000 0.915 51 S CB -1.379 61.682 63.200 -0.232 0.000 1.588 51 S HN 0.673 nan 8.310 nan 0.000 0.472 52 S N 3.039 118.678 115.700 -0.102 0.000 2.671 52 S HA 0.467 4.936 4.470 -0.002 0.000 0.277 52 S C 0.585 175.199 174.600 0.023 0.000 1.165 52 S CA -0.956 57.256 58.200 0.020 0.000 0.822 52 S CB 0.673 63.958 63.200 0.141 0.000 1.150 52 S HN 0.342 nan 8.310 nan 0.000 0.479 53 N N 1.844 120.563 118.700 0.031 0.000 2.149 53 N HA -0.110 4.629 4.740 -0.002 0.000 0.188 53 N C 2.014 177.558 175.510 0.057 0.000 1.019 53 N CA 1.949 55.026 53.050 0.046 0.000 0.857 53 N CB -0.750 37.759 38.487 0.037 0.000 0.997 53 N HN 0.795 nan 8.380 nan 0.000 0.426 54 S N -1.126 114.580 115.700 0.010 0.000 2.383 54 S HA 0.066 4.535 4.470 -0.002 0.000 0.227 54 S C 1.665 176.327 174.600 0.103 0.000 1.026 54 S CA 1.235 59.437 58.200 0.003 0.000 0.981 54 S CB -0.406 62.656 63.200 -0.232 0.000 0.818 54 S HN 0.470 nan 8.310 nan 0.000 0.472 55 G N 0.251 109.065 108.800 0.023 0.000 2.157 55 G HA2 -0.174 3.784 3.960 -0.002 0.000 0.239 55 G HA3 -0.174 3.784 3.960 -0.002 0.000 0.239 55 G C -0.094 174.906 174.900 0.167 0.000 0.982 55 G CA 0.307 45.458 45.100 0.085 0.000 0.650 55 G HN 1.258 nan 8.290 nan 0.000 0.527 56 Y N -2.288 118.044 120.300 0.053 0.000 2.638 56 Y HA 0.829 5.378 4.550 -0.003 0.000 0.335 56 Y C -0.683 175.200 175.900 -0.028 0.000 1.155 56 Y CA -1.542 56.595 58.100 0.062 0.000 1.046 56 Y CB 1.178 39.639 38.460 0.001 0.000 1.303 56 Y HN 0.172 nan 8.280 nan 0.000 0.460 57 K N 2.225 122.680 120.400 0.092 0.000 2.565 57 K HA 0.482 4.800 4.320 -0.002 0.000 0.249 57 K C -1.983 174.643 176.600 0.043 0.000 0.958 57 K CA -0.526 55.733 56.287 -0.046 0.000 0.806 57 K CB 1.287 33.635 32.500 -0.253 0.000 1.194 57 K HN 0.653 nan 8.250 nan 0.000 0.434 58 F N 2.131 122.097 119.950 0.026 0.000 2.444 58 F HA 0.286 4.812 4.527 -0.002 0.000 0.331 58 F C 1.182 176.924 175.800 -0.097 0.000 1.167 58 F CA 0.140 58.078 58.000 -0.104 0.000 1.262 58 F CB 0.831 39.779 39.000 -0.087 0.000 1.196 58 F HN 0.603 nan 8.300 nan 0.000 0.583 59 A N 2.128 124.886 122.820 -0.104 0.000 2.520 59 A HA 0.018 4.337 4.320 -0.002 0.000 0.235 59 A C 0.271 177.919 177.584 0.107 0.000 1.065 59 A CA -0.380 51.609 52.037 -0.080 0.000 0.764 59 A CB -0.154 18.638 19.000 -0.347 0.000 1.002 59 A HN 0.798 nan 8.150 nan 0.000 0.502 60 E N 0.082 120.365 120.200 0.137 0.000 2.452 60 E HA 0.311 4.659 4.350 -0.002 0.000 0.261 60 E C 1.346 178.011 176.600 0.109 0.000 0.987 60 E CA 1.222 57.689 56.400 0.111 0.000 0.926 60 E CB 0.125 29.888 29.700 0.104 0.000 0.934 60 E HN 1.283 nan 8.360 nan 0.000 0.452 61 G N 3.962 112.811 108.800 0.081 0.000 2.258 61 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.233 61 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.233 61 G C -0.049 174.897 174.900 0.075 0.000 1.006 61 G CA 0.022 45.164 45.100 0.070 0.000 0.620 61 G HN 0.541 nan 8.290 nan 0.000 0.511 62 F N 3.157 123.088 119.950 -0.032 0.000 2.421 62 F HA 0.578 5.103 4.527 -0.002 0.000 0.358 62 F C 1.151 176.855 175.800 -0.161 0.000 1.115 62 F CA -0.117 57.834 58.000 -0.082 0.000 1.160 62 F CB 0.719 39.669 39.000 -0.083 0.000 1.123 62 F HN 0.156 nan 8.300 nan 0.000 0.508 63 K N 3.421 123.350 120.400 -0.785 0.000 3.165 63 K HA 0.178 4.497 4.320 -0.002 0.000 0.206 63 K C -0.910 175.311 176.600 -0.632 0.000 1.123 63 K CA -0.543 55.407 56.287 -0.562 0.000 0.978 63 K CB 0.270 32.597 32.500 -0.287 0.000 0.749 63 K HN 0.324 nan 8.250 nan 0.000 0.454 64 D N 2.427 122.204 120.400 -1.039 0.000 2.365 64 D HA 0.006 4.645 4.640 -0.002 0.000 0.237 64 D C 0.990 177.178 176.300 -0.188 0.000 1.190 64 D CA -0.036 53.673 54.000 -0.485 0.000 0.867 64 D CB 1.537 42.154 40.800 -0.306 0.000 1.050 64 D HN 0.364 nan 8.370 nan 0.000 0.491 65 S N 3.684 119.298 115.700 -0.143 0.000 2.555 65 S HA -0.074 4.395 4.470 -0.002 0.000 0.230 65 S C 1.503 176.079 174.600 -0.040 0.000 0.978 65 S CA 0.229 58.369 58.200 -0.100 0.000 0.934 65 S CB -0.036 63.111 63.200 -0.089 0.000 0.766 65 S HN 0.467 nan 8.310 nan 0.000 0.533 66 R N -0.424 120.074 120.500 -0.003 0.000 2.189 66 R HA 0.189 4.528 4.340 -0.002 0.000 0.218 66 R C -0.427 175.777 176.300 -0.160 0.000 1.074 66 R CA 0.485 56.533 56.100 -0.086 0.000 0.991 66 R CB -0.160 30.061 30.300 -0.132 0.000 0.883 66 R HN 0.432 nan 8.270 nan 0.000 0.457 67 F N 0.698 120.622 119.950 -0.042 0.000 2.404 67 F HA 0.172 4.698 4.527 -0.003 0.000 0.345 67 F C 0.803 176.571 175.800 -0.054 0.000 1.110 67 F CA -0.227 57.769 58.000 -0.007 0.000 1.130 67 F CB 1.413 40.477 39.000 0.107 0.000 1.129 67 F HN -0.072 nan 8.300 nan 0.000 0.500 68 S N 3.450 119.242 115.700 0.152 0.000 2.752 68 S HA 0.822 5.291 4.470 -0.002 0.000 0.284 68 S C -1.056 173.393 174.600 -0.252 0.000 1.189 68 S CA -1.091 57.143 58.200 0.057 0.000 0.835 68 S CB 1.981 65.208 63.200 0.044 0.000 1.192 68 S HN 0.503 nan 8.310 nan 0.000 0.506 69 M N 0.903 120.122 119.600 -0.636 0.000 2.572 69 M HA 0.452 4.930 4.480 -0.002 0.000 0.299 69 M C -1.303 174.841 176.300 -0.260 0.000 1.205 69 M CA -0.474 54.459 55.300 -0.613 0.000 0.876 69 M CB 2.761 34.759 32.600 -1.004 0.000 1.728 69 M HN 0.724 nan 8.290 nan 0.000 0.458 70 T N 2.225 116.694 114.554 -0.142 0.000 2.801 70 T HA 0.538 4.886 4.350 -0.002 0.000 0.306 70 T C -0.591 174.155 174.700 0.076 0.000 1.020 70 T CA -0.442 61.662 62.100 0.005 0.000 0.948 70 T CB 0.448 69.320 68.868 0.008 0.000 0.962 70 T HN 0.358 nan 8.240 nan 0.000 0.465 71 V N 5.418 125.438 119.914 0.176 0.000 2.487 71 V HA 0.663 4.781 4.120 -0.002 0.000 0.298 71 V C -0.272 175.978 176.094 0.260 0.000 1.028 71 V CA -0.906 61.572 62.300 0.295 0.000 0.860 71 V CB 1.519 33.612 31.823 0.451 0.000 0.991 71 V HN 1.038 nan 8.190 nan 0.000 0.427 72 N N 1.766 120.616 118.700 0.250 0.000 3.526 72 N HA 0.326 5.065 4.740 -0.002 0.000 0.328 72 N C 0.003 175.615 175.510 0.170 0.000 1.601 72 N CA -0.705 52.458 53.050 0.189 0.000 0.834 72 N CB 0.496 39.065 38.487 0.137 0.000 1.983 72 N HN 0.162 nan 8.380 nan 0.000 0.579 73 D N -1.051 119.420 120.400 0.119 0.000 2.312 73 D HA -0.008 4.631 4.640 -0.002 0.000 0.211 73 D C 0.779 177.125 176.300 0.076 0.000 0.964 73 D CA 1.239 55.290 54.000 0.085 0.000 0.877 73 D CB 0.100 40.937 40.800 0.060 0.000 0.924 73 D HN 0.418 nan 8.370 nan 0.000 0.515 74 Q N -0.455 119.401 119.800 0.093 0.000 2.390 74 Q HA 0.139 4.478 4.340 -0.002 0.000 0.216 74 Q C 0.195 176.267 176.000 0.121 0.000 0.916 74 Q CA 0.654 56.510 55.803 0.088 0.000 0.911 74 Q CB 0.666 29.450 28.738 0.077 0.000 1.035 74 Q HN -0.112 nan 8.270 nan 0.000 0.541 75 K N -0.245 120.251 120.400 0.159 0.000 2.259 75 K HA 0.368 4.686 4.320 -0.002 0.000 0.249 75 K C -1.300 175.499 176.600 0.331 0.000 0.942 75 K CA -0.679 55.732 56.287 0.208 0.000 0.816 75 K CB 1.474 34.069 32.500 0.158 0.000 1.155 75 K HN -0.017 nan 8.250 nan 0.000 0.428 76 F N 2.390 122.453 119.950 0.188 0.000 2.584 76 F HA 0.261 4.787 4.527 -0.002 0.000 0.328 76 F C -1.000 175.043 175.800 0.404 0.000 1.407 76 F CA -0.861 57.297 58.000 0.264 0.000 1.145 76 F CB 0.498 39.634 39.000 0.226 0.000 1.440 76 F HN 0.295 nan 8.300 nan 0.000 0.580 77 D N 2.780 123.241 120.400 0.102 0.000 2.177 77 D HA 0.304 4.942 4.640 -0.002 0.000 0.247 77 D C -0.840 175.311 176.300 -0.249 0.000 1.063 77 D CA -0.155 53.873 54.000 0.047 0.000 0.867 77 D CB 2.400 43.217 40.800 0.029 0.000 1.168 77 D HN 0.325 nan 8.370 nan 0.000 0.445 78 L N 2.553 123.490 121.223 -0.477 0.000 2.264 78 L HA 0.356 4.694 4.340 -0.002 0.000 0.289 78 L C -0.760 175.834 176.870 -0.459 0.000 1.044 78 L CA -0.264 54.158 54.840 -0.696 0.000 0.807 78 L CB 0.364 41.606 42.059 -1.361 0.000 1.192 78 L HN 0.240 nan 8.230 nan 0.000 0.425 79 N N 4.914 123.424 118.700 -0.317 0.000 2.405 79 N HA 0.688 5.427 4.740 -0.002 0.000 0.299 79 N C -1.366 173.967 175.510 -0.296 0.000 1.075 79 N CA -0.544 52.348 53.050 -0.263 0.000 0.884 79 N CB 1.797 40.173 38.487 -0.186 0.000 1.194 79 N HN 0.378 nan 8.380 nan 0.000 0.491 80 I N 2.222 122.571 120.570 -0.368 0.000 2.466 80 I HA 0.315 4.483 4.170 -0.002 0.000 0.289 80 I C -0.845 175.081 176.117 -0.318 0.000 1.026 80 I CA -0.548 60.450 61.300 -0.502 0.000 1.078 80 I CB 1.449 39.046 38.000 -0.672 0.000 1.249 80 I HN 0.406 nan 8.210 nan 0.000 0.429 81 I N 5.392 125.802 120.570 -0.267 0.000 2.304 81 I HA 0.430 4.599 4.170 -0.002 0.000 0.291 81 I C 0.986 177.017 176.117 -0.143 0.000 1.018 81 I CA -0.463 60.737 61.300 -0.166 0.000 1.260 81 I CB 0.273 38.203 38.000 -0.118 0.000 1.390 81 I HN 0.837 nan 8.210 nan 0.000 0.475 82 G N 3.941 112.676 108.800 -0.108 0.000 2.470 82 G HA2 -0.217 3.741 3.960 -0.002 0.000 0.286 82 G HA3 -0.217 3.741 3.960 -0.002 0.000 0.286 82 G C 0.290 175.159 174.900 -0.051 0.000 1.115 82 G CA 0.278 45.338 45.100 -0.066 0.000 1.122 82 G HN 0.739 nan 8.290 nan 0.000 0.522 83 T N -0.179 114.354 114.554 -0.035 0.000 2.903 83 T HA 0.544 4.892 4.350 -0.002 0.000 0.314 83 T C 0.997 175.797 174.700 0.167 0.000 1.078 83 T CA 0.457 62.586 62.100 0.048 0.000 1.114 83 T CB 0.247 69.156 68.868 0.068 0.000 0.987 83 T HN 0.671 nan 8.240 nan 0.000 0.548 84 R N 2.702 123.293 120.500 0.152 0.000 2.867 84 R HA 0.360 4.698 4.340 -0.002 0.000 0.268 84 R C 0.835 176.903 176.300 -0.387 0.000 1.014 84 R CA -0.956 55.112 56.100 -0.054 0.000 0.946 84 R CB 0.819 31.092 30.300 -0.046 0.000 1.208 84 R HN 0.486 nan 8.270 nan 0.000 0.477 85 E N 0.710 120.454 120.200 -0.759 0.000 2.160 85 E HA -0.178 4.170 4.350 -0.002 0.000 0.195 85 E C 0.674 177.025 176.600 -0.415 0.000 0.991 85 E CA 1.326 57.081 56.400 -1.075 0.000 0.810 85 E CB -0.016 29.267 29.700 -0.695 0.000 0.742 85 E HN 0.456 nan 8.360 nan 0.000 0.466 86 D N 0.359 120.650 120.400 -0.182 0.000 2.310 86 D HA -0.103 4.536 4.640 -0.002 0.000 0.212 86 D C 0.753 177.109 176.300 0.093 0.000 0.965 86 D CA 0.673 54.659 54.000 -0.023 0.000 0.879 86 D CB -0.097 40.711 40.800 0.013 0.000 0.921 86 D HN 0.187 nan 8.370 nan 0.000 0.510 87 D N 0.286 120.784 120.400 0.162 0.000 2.317 87 D HA -0.004 4.634 4.640 -0.002 0.000 0.211 87 D C 1.265 177.789 176.300 0.374 0.000 0.966 87 D CA 0.271 54.473 54.000 0.337 0.000 0.876 87 D CB -0.359 40.639 40.800 0.330 0.000 0.927 87 D HN 0.069 nan 8.370 nan 0.000 0.519 88 G N -0.218 108.785 108.800 0.337 0.000 2.391 88 G HA2 0.377 4.336 3.960 -0.002 0.000 0.234 88 G HA3 0.377 4.336 3.960 -0.002 0.000 0.234 88 G C 0.615 175.632 174.900 0.195 0.000 1.284 88 G CA 0.517 45.820 45.100 0.339 0.000 0.873 88 G HN 0.408 nan 8.290 nan 0.000 0.549 89 G N 1.004 109.908 108.800 0.174 0.000 2.339 89 G HA2 0.333 4.291 3.960 -0.002 0.000 0.275 89 G HA3 0.333 4.291 3.960 -0.002 0.000 0.275 89 G C -1.155 173.732 174.900 -0.021 0.000 1.323 89 G CA -0.740 44.376 45.100 0.026 0.000 0.927 89 G HN 0.719 nan 8.290 nan 0.000 0.486 90 E N -0.591 119.446 120.200 -0.271 0.000 2.222 90 E HA 0.598 4.947 4.350 -0.002 0.000 0.267 90 E C -1.711 174.377 176.600 -0.853 0.000 0.884 90 E CA -0.551 55.643 56.400 -0.343 0.000 0.764 90 E CB 2.464 32.035 29.700 -0.213 0.000 1.169 90 E HN 0.419 nan 8.360 nan 0.000 0.413 91 Y N 1.434 121.419 120.300 -0.525 0.000 2.391 91 Y HA 0.444 4.993 4.550 -0.003 0.000 0.341 91 Y C -0.837 175.046 175.900 -0.029 0.000 0.965 91 Y CA -0.962 56.957 58.100 -0.300 0.000 1.067 91 Y CB 1.164 39.596 38.460 -0.046 0.000 1.199 91 Y HN 0.389 nan 8.280 nan 0.000 0.450 92 F N 1.655 121.955 119.950 0.584 0.000 2.540 92 F HA 0.513 5.038 4.527 -0.002 0.000 0.317 92 F C -0.336 175.622 175.800 0.263 0.000 1.104 92 F CA -1.569 56.605 58.000 0.291 0.000 0.913 92 F CB 1.100 39.973 39.000 -0.212 0.000 1.170 92 F HN 0.378 nan 8.300 nan 0.000 0.450 93 c N 2.532 121.120 118.600 -0.020 0.000 2.273 93 c HA 0.920 5.488 4.570 -0.002 0.000 0.328 93 c C 0.260 174.442 174.090 0.154 0.000 1.275 93 c CA -0.018 56.088 56.329 -0.372 0.000 1.704 93 c CB -0.579 41.368 42.510 -0.938 0.000 2.326 93 c HN 1.022 nan 8.230 nan 0.000 0.517 94 G N 3.938 112.861 108.800 0.206 0.000 2.659 94 G HA2 0.585 4.544 3.960 -0.002 0.000 0.296 94 G HA3 0.585 4.544 3.960 -0.002 0.000 0.296 94 G C -1.922 172.903 174.900 -0.125 0.000 1.369 94 G CA -0.219 44.818 45.100 -0.106 0.000 0.937 94 G HN 0.807 nan 8.290 nan 0.000 0.485 95 E N 1.150 121.208 120.200 -0.236 0.000 2.191 95 E HA 0.460 4.809 4.350 -0.002 0.000 0.263 95 E C -0.563 175.911 176.600 -0.210 0.000 0.881 95 E CA -0.604 55.685 56.400 -0.184 0.000 0.757 95 E CB 2.054 31.652 29.700 -0.171 0.000 1.147 95 E HN 0.233 nan 8.360 nan 0.000 0.414 96 V N 4.765 124.585 119.914 -0.156 0.000 2.585 96 V HA -0.001 4.118 4.120 -0.002 0.000 0.296 96 V C -0.144 175.874 176.094 -0.125 0.000 1.035 96 V CA 0.576 62.789 62.300 -0.144 0.000 1.084 96 V CB 0.662 32.430 31.823 -0.092 0.000 0.953 96 V HN 0.704 nan 8.190 nan 0.000 0.483 97 E N 4.277 124.403 120.200 -0.123 0.000 2.580 97 E HA 0.598 4.946 4.350 -0.002 0.000 0.248 97 E C 0.544 177.095 176.600 -0.082 0.000 1.018 97 E CA -0.147 56.194 56.400 -0.098 0.000 0.775 97 E CB 1.266 30.906 29.700 -0.100 0.000 1.378 97 E HN 0.833 nan 8.360 nan 0.000 0.401 98 G N 4.357 113.116 108.800 -0.068 0.000 2.595 98 G HA2 -0.411 3.547 3.960 -0.002 0.000 0.297 98 G HA3 -0.411 3.547 3.960 -0.002 0.000 0.297 98 G C 0.650 175.517 174.900 -0.054 0.000 1.181 98 G CA 0.474 45.541 45.100 -0.055 0.000 0.963 98 G HN 0.495 nan 8.290 nan 0.000 0.541 99 N N 2.095 120.764 118.700 -0.052 0.000 2.422 99 N HA 0.187 4.925 4.740 -0.002 0.000 0.181 99 N C 1.117 176.592 175.510 -0.058 0.000 1.080 99 N CA 1.775 54.797 53.050 -0.047 0.000 0.893 99 N CB 0.172 38.636 38.487 -0.038 0.000 0.973 99 N HN 1.086 nan 8.380 nan 0.000 0.456 100 T N -2.773 111.734 114.554 -0.079 0.000 2.864 100 T HA 0.504 4.853 4.350 -0.002 0.000 0.289 100 T C -0.492 174.113 174.700 -0.159 0.000 1.082 100 T CA -0.774 61.263 62.100 -0.104 0.000 1.009 100 T CB 2.111 70.922 68.868 -0.094 0.000 1.234 100 T HN -0.176 nan 8.240 nan 0.000 0.526 101 I N 0.708 121.136 120.570 -0.238 0.000 2.562 101 I HA 0.559 4.728 4.170 -0.002 0.000 0.301 101 I C -0.706 175.130 176.117 -0.469 0.000 1.003 101 I CA -1.071 59.986 61.300 -0.404 0.000 1.127 101 I CB 1.779 39.414 38.000 -0.607 0.000 1.304 101 I HN 0.890 nan 8.210 nan 0.000 0.446 102 K N 7.142 127.267 120.400 -0.459 0.000 2.339 102 K HA 0.387 4.706 4.320 -0.002 0.000 0.264 102 K C -1.738 174.614 176.600 -0.413 0.000 0.986 102 K CA -0.460 55.622 56.287 -0.341 0.000 0.866 102 K CB 0.818 33.205 32.500 -0.189 0.000 1.103 102 K HN 0.331 nan 8.250 nan 0.000 0.441 103 F N 2.423 122.304 119.950 -0.115 0.000 2.420 103 F HA 0.138 4.664 4.527 -0.003 0.000 0.352 103 F C 1.666 177.425 175.800 -0.068 0.000 1.108 103 F CA -0.252 57.687 58.000 -0.101 0.000 1.162 103 F CB 1.807 40.718 39.000 -0.148 0.000 1.118 103 F HN 0.659 nan 8.300 nan 0.000 0.510 104 T N -2.361 112.261 114.554 0.112 0.000 2.990 104 T HA 0.250 4.598 4.350 -0.002 0.000 0.249 104 T C 0.473 175.226 174.700 0.087 0.000 1.039 104 T CA 0.160 62.296 62.100 0.060 0.000 1.036 104 T CB 0.281 69.155 68.868 0.010 0.000 0.994 104 T HN 0.439 nan 8.240 nan 0.000 0.489 105 S N -1.225 114.544 115.700 0.115 0.000 2.588 105 S HA 0.712 5.181 4.470 -0.002 0.000 0.269 105 S C -1.176 173.569 174.600 0.241 0.000 1.157 105 S CA -0.100 58.194 58.200 0.156 0.000 0.824 105 S CB 1.377 64.667 63.200 0.150 0.000 1.126 105 S HN 0.939 nan 8.310 nan 0.000 0.464 106 G N 0.768 109.769 108.800 0.335 0.000 2.646 106 G HA2 0.609 4.568 3.960 -0.002 0.000 0.291 106 G HA3 0.609 4.568 3.960 -0.002 0.000 0.291 106 G C -1.653 173.500 174.900 0.421 0.000 1.445 106 G CA -0.386 45.005 45.100 0.486 0.000 0.814 106 G HN 0.727 nan 8.290 nan 0.000 0.495 107 T N 0.000 114.795 114.554 0.402 0.000 2.886 107 T HA 0.537 4.885 4.350 -0.002 0.000 0.292 107 T C -0.208 174.628 174.700 0.226 0.000 1.012 107 T CA -0.611 61.651 62.100 0.269 0.000 0.982 107 T CB 1.889 70.843 68.868 0.143 0.000 1.018 107 T HN 0.643 nan 8.240 nan 0.000 0.451 108 R N 2.859 123.471 120.500 0.187 0.000 2.202 108 R HA 0.547 4.886 4.340 -0.002 0.000 0.334 108 R C -1.049 175.315 176.300 0.106 0.000 1.036 108 R CA -0.658 55.534 56.100 0.153 0.000 0.878 108 R CB 0.122 30.509 30.300 0.144 0.000 1.067 108 R HN 0.392 nan 8.270 nan 0.000 0.457 109 L N 5.399 126.698 121.223 0.127 0.000 2.264 109 L HA 0.343 4.682 4.340 -0.002 0.000 0.289 109 L C -0.931 175.975 176.870 0.061 0.000 1.044 109 L CA 0.294 55.159 54.840 0.043 0.000 0.807 109 L CB 1.196 43.298 42.059 0.072 0.000 1.192 109 L HN 0.813 nan 8.230 nan 0.000 0.425 110 Q N 3.156 122.913 119.800 -0.072 0.000 2.456 110 Q HA 0.604 4.942 4.340 -0.002 0.000 0.284 110 Q C -1.572 174.313 176.000 -0.192 0.000 1.061 110 Q CA -0.782 55.027 55.803 0.010 0.000 0.799 110 Q CB 1.865 30.620 28.738 0.029 0.000 1.445 110 Q HN 0.434 nan 8.270 nan 0.000 0.411 111 F N 0.000 119.940 119.950 -0.017 0.000 2.286 111 F HA 0.000 4.525 4.527 -0.003 0.000 0.279 111 F CA 0.000 57.987 58.000 -0.021 0.000 1.383 111 F CB 0.000 38.987 39.000 -0.022 0.000 1.145 111 F HN 0.000 nan 8.300 nan 0.000 0.574