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 2vqf_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRRYEVNIVL NPNLDQSQLA LEKEIIQRAL ENYGARVEKV EELGLRRLAY DATA SEQUENCE PIAKDPQGYF LWYQVEMPED RVNDLARELR IRDNVRRVMV VKSQEPFLAN DATA SEQUENCE A 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 0.000 176.255 176.300 -0.075 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 R N 0.410 120.813 120.500 -0.161 0.000 2.771 2 R HA 0.684 5.024 4.340 0.000 0.000 0.274 2 R C -0.758 175.179 176.300 -0.605 0.000 0.987 2 R CA -1.032 54.861 56.100 -0.345 0.000 0.908 2 R CB 3.559 33.636 30.300 -0.372 0.000 1.213 2 R HN 0.671 nan 8.270 nan 0.000 0.468 3 R N 2.061 122.240 120.500 -0.534 0.000 2.254 3 R HA 0.317 4.657 4.340 0.000 0.000 0.318 3 R C -0.996 174.975 176.300 -0.549 0.000 1.031 3 R CA -0.000 55.838 56.100 -0.436 0.000 0.905 3 R CB 0.520 30.709 30.300 -0.185 0.000 1.050 3 R HN 0.481 nan 8.270 nan 0.000 0.456 4 Y N 1.421 121.708 120.300 -0.022 0.000 3.013 4 Y HA 0.456 5.006 4.550 0.000 0.000 0.310 4 Y C -0.513 175.349 175.900 -0.064 0.000 1.450 4 Y CA -0.995 57.087 58.100 -0.031 0.000 1.091 4 Y CB 1.381 39.811 38.460 -0.050 0.000 1.373 4 Y HN 0.476 nan 8.280 nan 0.000 0.590 5 E N 0.280 120.554 120.200 0.124 0.000 2.367 5 E HA 0.424 4.774 4.350 0.000 0.000 0.292 5 E C -1.969 174.561 176.600 -0.116 0.000 0.900 5 E CA -0.395 55.954 56.400 -0.086 0.000 0.807 5 E CB 2.232 32.007 29.700 0.124 0.000 1.337 5 E HN 0.203 nan 8.360 nan 0.000 0.394 6 V N 3.456 123.209 119.914 -0.269 0.000 2.406 6 V HA 0.276 4.396 4.120 0.000 0.000 0.272 6 V C 0.074 176.012 176.094 -0.261 0.000 1.043 6 V CA -0.689 61.431 62.300 -0.300 0.000 0.915 6 V CB 0.852 32.376 31.823 -0.498 0.000 0.988 6 V HN 0.579 nan 8.190 nan 0.000 0.466 7 N N 5.281 123.920 118.700 -0.102 0.000 2.400 7 N HA 0.651 5.391 4.740 0.000 0.000 0.288 7 N C -0.988 174.479 175.510 -0.072 0.000 1.024 7 N CA -0.342 52.725 53.050 0.030 0.000 0.894 7 N CB 2.661 41.233 38.487 0.142 0.000 1.173 7 N HN 0.531 nan 8.380 nan 0.000 0.487 8 I N 1.678 122.208 120.570 -0.066 0.000 2.569 8 I HA 0.284 4.454 4.170 0.000 0.000 0.290 8 I C -0.753 175.237 176.117 -0.212 0.000 1.088 8 I CA -0.897 60.326 61.300 -0.129 0.000 1.047 8 I CB 2.519 40.448 38.000 -0.119 0.000 1.237 8 I HN 0.000 nan 8.210 nan 0.000 0.421 9 V N 6.952 126.681 119.914 -0.308 0.000 2.378 9 V HA 0.485 4.605 4.120 0.000 0.000 0.288 9 V C 0.018 175.972 176.094 -0.234 0.000 1.016 9 V CA -0.407 61.585 62.300 -0.513 0.000 0.840 9 V CB 1.703 33.078 31.823 -0.746 0.000 0.994 9 V HN 0.481 nan 8.190 nan 0.000 0.431 10 L N 2.892 124.049 121.223 -0.109 0.000 2.331 10 L HA 0.562 4.902 4.340 0.000 0.000 0.268 10 L C 0.695 177.583 176.870 0.030 0.000 1.015 10 L CA -0.861 53.984 54.840 0.008 0.000 0.807 10 L CB 1.056 43.184 42.059 0.114 0.000 1.293 10 L HN 0.527 nan 8.230 nan 0.000 0.451 11 N N 3.124 121.834 118.700 0.017 0.000 2.414 11 N HA -0.019 4.721 4.740 0.000 0.000 0.268 11 N C -1.702 173.826 175.510 0.030 0.000 1.286 11 N CA -0.824 52.233 53.050 0.012 0.000 0.896 11 N CB 1.008 39.492 38.487 -0.004 0.000 1.093 11 N HN 0.347 nan 8.380 nan 0.000 0.480 12 P HA -0.097 nan 4.420 nan 0.000 0.234 12 P C -0.235 177.074 177.300 0.014 0.000 1.162 12 P CA 0.860 64.007 63.100 0.077 0.000 0.759 12 P CB 0.455 32.208 31.700 0.089 0.000 0.813 13 N N 0.640 119.332 118.700 -0.014 0.000 2.104 13 N HA 0.242 4.982 4.740 0.000 0.000 0.225 13 N C 0.268 175.740 175.510 -0.064 0.000 1.309 13 N CA -0.278 52.753 53.050 -0.031 0.000 0.944 13 N CB -1.130 37.348 38.487 -0.016 0.000 1.225 13 N HN -0.109 nan 8.380 nan 0.000 0.350 14 L N 0.423 121.616 121.223 -0.049 0.000 1.389 14 L HA -0.164 4.176 4.340 0.000 0.000 0.378 14 L C -0.544 176.283 176.870 -0.072 0.000 1.004 14 L CA -0.901 53.906 54.840 -0.056 0.000 1.186 14 L CB -2.070 39.954 42.059 -0.058 0.000 0.120 14 L HN 0.576 nan 8.230 nan 0.000 0.327 15 D N 1.354 121.723 120.400 -0.053 0.000 2.361 15 D HA 0.205 4.845 4.640 0.000 0.000 0.239 15 D C 0.866 177.128 176.300 -0.063 0.000 1.200 15 D CA 0.275 54.245 54.000 -0.051 0.000 0.915 15 D CB 0.591 41.371 40.800 -0.033 0.000 1.170 15 D HN 0.861 nan 8.370 nan 0.000 0.444 16 Q N 0.648 120.414 119.800 -0.057 0.000 2.376 16 Q HA -0.164 4.176 4.340 0.000 0.000 0.211 16 Q C 1.454 177.431 176.000 -0.039 0.000 0.986 16 Q CA 1.634 57.403 55.803 -0.056 0.000 0.886 16 Q CB -0.249 28.467 28.738 -0.037 0.000 0.927 16 Q HN 0.501 nan 8.270 nan 0.000 0.457 17 S N -0.293 115.388 115.700 -0.031 0.000 2.325 17 S HA -0.125 4.345 4.470 0.000 0.000 0.214 17 S C 1.777 176.366 174.600 -0.020 0.000 1.031 17 S CA 1.072 59.261 58.200 -0.020 0.000 0.972 17 S CB -0.301 62.890 63.200 -0.015 0.000 0.908 17 S HN 0.476 nan 8.310 nan 0.000 0.453 18 Q N 1.079 120.864 119.800 -0.025 0.000 2.096 18 Q HA -0.103 4.237 4.340 0.000 0.000 0.204 18 Q C 2.286 178.272 176.000 -0.023 0.000 0.982 18 Q CA 1.365 57.155 55.803 -0.021 0.000 0.850 18 Q CB -0.524 28.199 28.738 -0.025 0.000 0.901 18 Q HN 0.491 nan 8.270 nan 0.000 0.422 19 L N 0.225 121.420 121.223 -0.047 0.000 2.051 19 L HA -0.254 4.086 4.340 0.000 0.000 0.214 19 L C 2.125 178.993 176.870 -0.004 0.000 1.076 19 L CA 1.753 56.560 54.840 -0.055 0.000 0.758 19 L CB -0.342 41.635 42.059 -0.137 0.000 0.890 19 L HN 0.223 nan 8.230 nan 0.000 0.433 20 A N -0.643 122.175 122.820 -0.003 0.000 2.119 20 A HA -0.103 4.217 4.320 0.000 0.000 0.217 20 A C 2.069 179.666 177.584 0.021 0.000 1.153 20 A CA 1.258 53.306 52.037 0.017 0.000 0.692 20 A CB -0.588 18.418 19.000 0.010 0.000 0.799 20 A HN 0.537 nan 8.150 nan 0.000 0.458 21 L N -0.503 120.728 121.223 0.013 0.000 2.109 21 L HA -0.032 4.308 4.340 0.000 0.000 0.207 21 L C 1.971 178.855 176.870 0.024 0.000 1.086 21 L CA 1.952 56.801 54.840 0.015 0.000 0.760 21 L CB -0.407 41.656 42.059 0.007 0.000 0.910 21 L HN 0.275 nan 8.230 nan 0.000 0.437 22 E N 0.514 120.731 120.200 0.028 0.000 2.072 22 E HA -0.181 4.169 4.350 0.000 0.000 0.191 22 E C 2.035 178.671 176.600 0.059 0.000 0.985 22 E CA 1.205 57.628 56.400 0.038 0.000 0.801 22 E CB -0.273 29.450 29.700 0.039 0.000 0.750 22 E HN 0.592 nan 8.360 nan 0.000 0.452 23 K N 0.818 121.262 120.400 0.073 0.000 2.442 23 K HA -0.135 4.185 4.320 0.000 0.000 0.198 23 K C 1.965 178.611 176.600 0.077 0.000 1.042 23 K CA 0.984 57.329 56.287 0.097 0.000 0.958 23 K CB 0.106 32.665 32.500 0.098 0.000 0.766 23 K HN -0.016 nan 8.250 nan 0.000 0.474 24 E N 1.755 121.988 120.200 0.054 0.000 2.086 24 E HA -0.049 4.301 4.350 0.000 0.000 0.190 24 E C 1.664 178.291 176.600 0.045 0.000 0.975 24 E CA 0.880 57.306 56.400 0.043 0.000 0.813 24 E CB -0.071 29.647 29.700 0.029 0.000 0.768 24 E HN 0.245 nan 8.360 nan 0.000 0.457 25 I N 0.442 121.038 120.570 0.043 0.000 2.439 25 I HA -0.142 4.028 4.170 0.000 0.000 0.251 25 I C 2.224 178.374 176.117 0.054 0.000 1.139 25 I CA 0.555 61.880 61.300 0.041 0.000 1.438 25 I CB -0.221 37.798 38.000 0.032 0.000 1.085 25 I HN 0.142 nan 8.210 nan 0.000 0.427 26 I N 0.384 120.993 120.570 0.065 0.000 2.072 26 I HA -0.279 3.891 4.170 0.000 0.000 0.235 26 I C 2.768 178.945 176.117 0.101 0.000 1.058 26 I CA 1.285 62.632 61.300 0.078 0.000 1.320 26 I CB -0.446 37.626 38.000 0.120 0.000 1.047 26 I HN 0.258 nan 8.210 nan 0.000 0.397 27 Q N 0.465 120.334 119.800 0.115 0.000 2.029 27 Q HA -0.309 4.031 4.340 0.000 0.000 0.209 27 Q C 2.197 178.244 176.000 0.078 0.000 0.999 27 Q CA 1.892 57.757 55.803 0.103 0.000 0.857 27 Q CB -0.814 27.968 28.738 0.074 0.000 0.926 27 Q HN 0.429 nan 8.270 nan 0.000 0.415 28 R N 0.135 120.671 120.500 0.059 0.000 2.143 28 R HA -0.238 4.102 4.340 0.000 0.000 0.239 28 R C 2.268 178.600 176.300 0.052 0.000 1.126 28 R CA 2.036 58.161 56.100 0.042 0.000 0.927 28 R CB -0.473 29.847 30.300 0.033 0.000 0.860 28 R HN 0.318 nan 8.270 nan 0.000 0.433 29 A N 0.858 123.727 122.820 0.082 0.000 1.873 29 A HA -0.197 4.123 4.320 0.000 0.000 0.218 29 A C 2.266 179.985 177.584 0.226 0.000 1.193 29 A CA 1.701 53.830 52.037 0.152 0.000 0.629 29 A CB -0.799 18.299 19.000 0.162 0.000 0.826 29 A HN 0.388 nan 8.150 nan 0.000 0.447 30 L N -0.837 120.485 121.223 0.164 0.000 1.963 30 L HA -0.323 4.017 4.340 0.000 0.000 0.220 30 L C 2.722 179.681 176.870 0.148 0.000 1.076 30 L CA 2.262 57.198 54.840 0.161 0.000 0.772 30 L CB -0.893 41.242 42.059 0.126 0.000 0.892 30 L HN 0.520 nan 8.230 nan 0.000 0.435 31 E N 0.250 120.502 120.200 0.086 0.000 2.068 31 E HA -0.300 4.050 4.350 0.000 0.000 0.207 31 E C 1.740 178.342 176.600 0.003 0.000 1.032 31 E CA 2.082 58.509 56.400 0.044 0.000 0.839 31 E CB -0.436 29.277 29.700 0.021 0.000 0.758 31 E HN 0.585 nan 8.360 nan 0.000 0.457 32 N N -0.691 117.975 118.700 -0.058 0.000 2.493 32 N HA -0.187 4.553 4.740 0.000 0.000 0.191 32 N C 0.236 175.490 175.510 -0.427 0.000 1.041 32 N CA 0.638 53.542 53.050 -0.243 0.000 0.904 32 N CB -0.050 38.239 38.487 -0.329 0.000 0.948 32 N HN 0.239 nan 8.380 nan 0.000 0.446 33 Y N -0.612 119.691 120.300 0.005 0.000 2.699 33 Y HA 0.300 4.850 4.550 0.000 0.000 0.282 33 Y C 1.052 176.963 175.900 0.017 0.000 1.058 33 Y CA -0.767 57.336 58.100 0.006 0.000 1.194 33 Y CB 0.758 39.215 38.460 -0.005 0.000 1.193 33 Y HN -0.053 nan 8.280 nan 0.000 0.562 34 G N 1.178 110.033 108.800 0.092 0.000 2.390 34 G HA2 -0.231 3.729 3.960 0.000 0.000 0.299 34 G HA3 -0.231 3.729 3.960 0.000 0.000 0.299 34 G C 0.231 175.185 174.900 0.090 0.000 1.002 34 G CA 0.329 45.474 45.100 0.075 0.000 0.979 34 G HN 0.670 nan 8.290 nan 0.000 0.513 35 A N 0.460 123.340 122.820 0.099 0.000 2.343 35 A HA 0.647 4.967 4.320 0.000 0.000 0.305 35 A C 0.867 178.492 177.584 0.069 0.000 1.308 35 A CA -0.373 51.721 52.037 0.095 0.000 0.949 35 A CB 0.287 19.354 19.000 0.110 0.000 1.148 35 A HN 0.462 nan 8.150 nan 0.000 0.545 36 R N 3.371 123.903 120.500 0.053 0.000 2.391 36 R HA 0.299 4.639 4.340 0.000 0.000 0.310 36 R C -0.789 175.528 176.300 0.028 0.000 1.174 36 R CA -0.294 55.826 56.100 0.033 0.000 1.118 36 R CB 0.400 30.711 30.300 0.019 0.000 1.134 36 R HN 0.541 nan 8.270 nan 0.000 0.524 37 V N 5.155 125.090 119.914 0.034 0.000 2.416 37 V HA -0.053 4.067 4.120 0.000 0.000 0.260 37 V C 1.073 177.159 176.094 -0.013 0.000 1.018 37 V CA 0.711 63.023 62.300 0.019 0.000 1.120 37 V CB 0.183 32.010 31.823 0.008 0.000 1.081 37 V HN 0.755 nan 8.190 nan 0.000 0.474 38 E N 2.689 122.878 120.200 -0.019 0.000 2.481 38 E HA 0.084 4.434 4.350 0.000 0.000 0.195 38 E C 0.627 177.217 176.600 -0.017 0.000 1.047 38 E CA 0.174 56.565 56.400 -0.015 0.000 0.867 38 E CB 0.400 30.093 29.700 -0.011 0.000 0.858 38 E HN 0.636 nan 8.360 nan 0.000 0.513 39 K N -0.863 119.506 120.400 -0.051 0.000 2.755 39 K HA 0.458 4.778 4.320 0.000 0.000 0.294 39 K C -2.214 174.313 176.600 -0.121 0.000 1.060 39 K CA -0.681 55.586 56.287 -0.034 0.000 0.845 39 K CB 1.914 34.441 32.500 0.046 0.000 1.539 39 K HN -0.097 nan 8.250 nan 0.000 0.379 40 V N 0.285 120.180 119.914 -0.032 0.000 3.236 40 V HA 0.588 4.708 4.120 0.000 0.000 0.287 40 V C -2.058 174.140 176.094 0.174 0.000 1.491 40 V CA -0.259 61.985 62.300 -0.094 0.000 1.037 40 V CB 2.321 33.962 31.823 -0.305 0.000 1.160 40 V HN 0.811 nan 8.190 nan 0.000 0.453 41 E N 2.828 123.173 120.200 0.241 0.000 2.738 41 E HA 0.169 4.519 4.350 0.000 0.000 0.347 41 E C -1.084 175.623 176.600 0.178 0.000 1.077 41 E CA -0.110 56.442 56.400 0.253 0.000 0.755 41 E CB 1.413 31.336 29.700 0.372 0.000 1.576 41 E HN 0.736 nan 8.360 nan 0.000 0.379 42 E N 4.642 124.889 120.200 0.078 0.000 1.999 42 E HA 0.015 4.365 4.350 0.000 0.000 0.296 42 E C 1.126 177.707 176.600 -0.030 0.000 1.187 42 E CA -0.139 56.279 56.400 0.030 0.000 1.229 42 E CB 0.103 29.837 29.700 0.056 0.000 1.131 42 E HN 0.456 nan 8.360 nan 0.000 0.478 43 L N 2.222 123.432 121.223 -0.023 0.000 2.357 43 L HA -0.123 4.217 4.340 0.000 0.000 0.220 43 L C 1.057 177.854 176.870 -0.122 0.000 1.123 43 L CA 2.306 57.110 54.840 -0.060 0.000 0.782 43 L CB -1.603 40.422 42.059 -0.057 0.000 0.910 43 L HN 0.768 nan 8.230 nan 0.000 0.442 44 G N -1.044 107.558 108.800 -0.330 0.000 2.627 44 G HA2 -0.213 3.747 3.960 0.000 0.000 0.214 44 G HA3 -0.213 3.747 3.960 0.000 0.000 0.214 44 G C -0.521 174.194 174.900 -0.308 0.000 1.331 44 G CA -0.209 44.651 45.100 -0.401 0.000 0.891 44 G HN 0.401 nan 8.290 nan 0.000 0.539 45 L N -1.468 119.890 121.223 0.224 0.000 2.350 45 L HA 0.945 5.285 4.340 0.000 0.000 0.275 45 L C 0.575 177.540 176.870 0.160 0.000 1.099 45 L CA -0.685 54.358 54.840 0.340 0.000 0.808 45 L CB 0.933 43.251 42.059 0.431 0.000 1.149 45 L HN 0.828 nan 8.230 nan 0.000 0.442 46 R N 1.593 122.192 120.500 0.164 0.000 2.771 46 R HA 0.534 4.874 4.340 0.000 0.000 0.274 46 R C -0.902 175.427 176.300 0.049 0.000 0.987 46 R CA -1.051 55.054 56.100 0.008 0.000 0.908 46 R CB 1.916 32.064 30.300 -0.253 0.000 1.213 46 R HN 0.767 nan 8.270 nan 0.000 0.468 47 R N 3.474 123.971 120.500 -0.004 0.000 2.316 47 R HA 0.207 4.547 4.340 0.000 0.000 0.314 47 R C -0.642 175.646 176.300 -0.020 0.000 1.069 47 R CA -0.035 56.068 56.100 0.004 0.000 0.959 47 R CB 0.106 30.404 30.300 -0.004 0.000 0.987 47 R HN 0.488 nan 8.270 nan 0.000 0.446 48 L N 2.635 123.850 121.223 -0.014 0.000 2.439 48 L HA 0.253 4.593 4.340 0.000 0.000 0.261 48 L C 1.582 178.410 176.870 -0.070 0.000 1.153 48 L CA -0.279 54.516 54.840 -0.076 0.000 0.808 48 L CB 0.964 42.920 42.059 -0.173 0.000 1.126 48 L HN 0.809 nan 8.230 nan 0.000 0.460 49 A N 2.093 124.882 122.820 -0.052 0.000 2.209 49 A HA 0.018 4.338 4.320 0.000 0.000 0.212 49 A C 0.064 177.775 177.584 0.213 0.000 1.158 49 A CA 0.875 52.968 52.037 0.094 0.000 0.742 49 A CB -0.522 18.587 19.000 0.181 0.000 0.790 49 A HN 0.695 nan 8.150 nan 0.000 0.472 50 Y N -4.242 116.082 120.300 0.040 0.000 2.565 50 Y HA 0.562 5.112 4.550 0.000 0.000 0.330 50 Y C -3.313 172.612 175.900 0.042 0.000 1.150 50 Y CA -3.266 54.855 58.100 0.034 0.000 1.055 50 Y CB 0.328 38.805 38.460 0.029 0.000 1.337 50 Y HN -0.101 nan 8.280 nan 0.000 0.457 51 P HA 0.181 nan 4.420 nan 0.000 0.262 51 P C -0.554 176.780 177.300 0.057 0.000 1.199 51 P CA 0.690 63.819 63.100 0.048 0.000 0.763 51 P CB 1.060 32.807 31.700 0.078 0.000 0.790 52 I N 2.606 123.152 120.570 -0.041 0.000 2.362 52 I HA 0.341 4.511 4.170 0.000 0.000 0.289 52 I C 0.636 176.756 176.117 0.005 0.000 0.994 52 I CA -0.758 60.533 61.300 -0.014 0.000 1.158 52 I CB 1.360 39.300 38.000 -0.099 0.000 1.315 52 I HN 0.496 nan 8.210 nan 0.000 0.451 53 A N 6.056 128.893 122.820 0.028 0.000 2.800 53 A HA -0.221 4.099 4.320 0.000 0.000 0.292 53 A C 1.237 178.832 177.584 0.018 0.000 1.474 53 A CA 1.011 53.059 52.037 0.018 0.000 0.744 53 A CB -1.356 17.645 19.000 0.002 0.000 1.044 53 A HN 0.874 nan 8.150 nan 0.000 0.489 54 K N -1.830 118.587 120.400 0.029 0.000 3.564 54 K HA -0.235 4.085 4.320 0.000 0.000 0.278 54 K C 0.032 176.645 176.600 0.022 0.000 1.048 54 K CA 1.890 58.193 56.287 0.027 0.000 1.109 54 K CB -1.810 30.702 32.500 0.020 0.000 1.405 54 K HN 1.008 nan 8.250 nan 0.000 0.452 55 D N 1.495 121.905 120.400 0.016 0.000 2.210 55 D HA 0.163 4.803 4.640 0.000 0.000 0.249 55 D C -1.801 174.505 176.300 0.010 0.000 1.062 55 D CA -1.626 52.383 54.000 0.014 0.000 0.891 55 D CB 1.440 42.248 40.800 0.013 0.000 1.186 55 D HN -0.050 nan 8.370 nan 0.000 0.432 56 P HA 0.132 nan 4.420 nan 0.000 0.254 56 P C -0.573 176.737 177.300 0.016 0.000 1.494 56 P CA 0.218 63.325 63.100 0.011 0.000 0.961 56 P CB 0.696 32.407 31.700 0.019 0.000 1.493 57 Q N -1.374 118.444 119.800 0.030 0.000 2.685 57 Q HA 0.688 5.028 4.340 0.000 0.000 0.301 57 Q C -0.861 175.198 176.000 0.099 0.000 0.924 57 Q CA -0.948 54.899 55.803 0.074 0.000 0.755 57 Q CB 2.123 30.909 28.738 0.080 0.000 1.470 57 Q HN 0.061 nan 8.270 nan 0.000 0.434 58 G N -0.065 108.855 108.800 0.199 0.000 2.698 58 G HA2 0.447 4.407 3.960 0.000 0.000 0.293 58 G HA3 0.447 4.407 3.960 0.000 0.000 0.293 58 G C -2.499 172.581 174.900 0.300 0.000 1.437 58 G CA -0.406 44.788 45.100 0.158 0.000 0.852 58 G HN 0.367 nan 8.290 nan 0.000 0.499 59 Y N 1.296 121.616 120.300 0.032 0.000 2.434 59 Y HA 0.642 5.192 4.550 0.000 0.000 0.341 59 Y C -0.745 175.183 175.900 0.048 0.000 0.965 59 Y CA -1.523 56.643 58.100 0.110 0.000 1.205 59 Y CB 0.375 38.868 38.460 0.054 0.000 1.121 59 Y HN 0.291 nan 8.280 nan 0.000 0.507 60 F N 6.141 125.910 119.950 -0.301 0.000 2.410 60 F HA 0.433 4.960 4.527 0.000 0.000 0.348 60 F C -0.465 175.235 175.800 -0.166 0.000 1.106 60 F CA -0.586 57.314 58.000 -0.167 0.000 1.163 60 F CB 0.642 39.584 39.000 -0.098 0.000 1.129 60 F HN 0.234 nan 8.300 nan 0.000 0.516 61 L N 3.304 124.612 121.223 0.142 0.000 2.349 61 L HA 0.403 4.743 4.340 0.000 0.000 0.278 61 L C -1.202 175.930 176.870 0.437 0.000 0.996 61 L CA -0.704 54.298 54.840 0.270 0.000 0.825 61 L CB 1.681 43.940 42.059 0.333 0.000 1.243 61 L HN 0.665 nan 8.230 nan 0.000 0.412 62 W N 3.696 125.173 121.300 0.296 0.000 2.689 62 W HA 0.603 5.263 4.660 0.000 0.000 0.340 62 W C -1.159 175.671 176.519 0.517 0.000 1.060 62 W CA -0.409 57.130 57.345 0.323 0.000 1.218 62 W CB 1.161 30.719 29.460 0.164 0.000 1.410 62 W HN 0.349 nan 8.180 nan 0.000 0.528 63 Y N 1.239 121.018 120.300 -0.868 0.000 3.345 63 Y HA 0.463 5.013 4.550 0.000 0.000 0.279 63 Y C -0.311 174.795 175.900 -1.324 0.000 1.980 63 Y CA -1.276 56.364 58.100 -0.768 0.000 0.912 63 Y CB 1.404 39.634 38.460 -0.384 0.000 1.460 63 Y HN 0.232 nan 8.280 nan 0.000 0.605 64 Q N 1.627 121.161 119.800 -0.444 0.000 3.256 64 Q HA 0.337 4.677 4.340 0.000 0.000 0.182 64 Q C -2.260 173.673 176.000 -0.113 0.000 0.867 64 Q CA -0.278 55.317 55.803 -0.347 0.000 1.337 64 Q CB 0.748 29.288 28.738 -0.331 0.000 1.538 64 Q HN 0.524 nan 8.270 nan 0.000 0.646 65 V N -0.207 119.683 119.914 -0.040 0.000 3.234 65 V HA 0.854 4.974 4.120 0.000 0.000 0.317 65 V C -0.695 175.396 176.094 -0.006 0.000 1.147 65 V CA -0.537 61.772 62.300 0.014 0.000 1.037 65 V CB 2.037 33.901 31.823 0.068 0.000 1.148 65 V HN 0.709 nan 8.190 nan 0.000 0.455 66 E N 1.599 121.801 120.200 0.003 0.000 2.275 66 E HA 0.742 5.092 4.350 0.000 0.000 0.270 66 E C -1.054 175.562 176.600 0.026 0.000 0.882 66 E CA -0.810 55.563 56.400 -0.045 0.000 0.758 66 E CB 1.946 31.619 29.700 -0.045 0.000 1.195 66 E HN 1.002 nan 8.360 nan 0.000 0.419 67 M N 1.612 121.240 119.600 0.047 0.000 2.895 67 M HA 0.508 4.988 4.480 0.000 0.000 0.271 67 M C -2.912 173.472 176.300 0.140 0.000 1.174 67 M CA -1.961 53.410 55.300 0.118 0.000 0.816 67 M CB 2.165 34.872 32.600 0.178 0.000 1.647 67 M HN 0.072 nan 8.290 nan 0.000 0.506 68 P HA 0.135 nan 4.420 nan 0.000 0.270 68 P C -0.502 176.885 177.300 0.144 0.000 1.242 68 P CA 0.378 63.544 63.100 0.110 0.000 0.768 68 P CB 0.754 32.506 31.700 0.086 0.000 0.820 69 E N 2.898 123.191 120.200 0.154 0.000 2.086 69 E HA -0.269 4.081 4.350 0.000 0.000 0.205 69 E C 1.463 178.111 176.600 0.080 0.000 1.027 69 E CA 2.121 58.621 56.400 0.167 0.000 0.830 69 E CB -0.855 28.925 29.700 0.133 0.000 0.751 69 E HN 0.613 nan 8.360 nan 0.000 0.456 70 D N 0.108 120.546 120.400 0.064 0.000 2.417 70 D HA -0.223 4.417 4.640 0.000 0.000 0.225 70 D C 1.102 177.425 176.300 0.039 0.000 0.983 70 D CA 0.803 54.828 54.000 0.042 0.000 0.949 70 D CB -0.044 40.782 40.800 0.043 0.000 0.879 70 D HN 0.235 nan 8.370 nan 0.000 0.520 71 R N -0.490 120.036 120.500 0.043 0.000 2.517 71 R HA 0.140 4.480 4.340 0.000 0.000 0.265 71 R C 2.217 178.458 176.300 -0.098 0.000 0.921 71 R CA -0.006 56.115 56.100 0.036 0.000 1.054 71 R CB 0.557 30.962 30.300 0.176 0.000 1.340 71 R HN -0.007 nan 8.270 nan 0.000 0.551 72 V N 2.314 122.157 119.914 -0.118 0.000 2.233 72 V HA -0.413 3.707 4.120 0.000 0.000 0.252 72 V C 1.982 177.905 176.094 -0.285 0.000 1.063 72 V CA 2.183 64.319 62.300 -0.273 0.000 1.032 72 V CB -0.605 30.959 31.823 -0.433 0.000 0.645 72 V HN 0.388 nan 8.190 nan 0.000 0.446 73 N N -0.173 118.401 118.700 -0.210 0.000 2.036 73 N HA -0.215 4.525 4.740 0.000 0.000 0.195 73 N C 1.686 177.069 175.510 -0.211 0.000 1.037 73 N CA 1.968 54.909 53.050 -0.181 0.000 0.855 73 N CB -0.488 37.930 38.487 -0.115 0.000 1.033 73 N HN 0.549 nan 8.380 nan 0.000 0.423 74 D N 1.533 121.807 120.400 -0.210 0.000 2.103 74 D HA -0.156 4.484 4.640 0.000 0.000 0.190 74 D C 2.165 178.129 176.300 -0.559 0.000 0.997 74 D CA 0.483 54.333 54.000 -0.251 0.000 0.833 74 D CB -0.460 40.288 40.800 -0.087 0.000 0.961 74 D HN 0.185 nan 8.370 nan 0.000 0.447 75 L N 0.808 121.449 121.223 -0.970 0.000 1.978 75 L HA -0.319 4.021 4.340 0.000 0.000 0.218 75 L C 2.430 178.995 176.870 -0.509 0.000 1.075 75 L CA 2.115 56.284 54.840 -1.119 0.000 0.767 75 L CB -0.414 41.202 42.059 -0.740 0.000 0.890 75 L HN -0.001 nan 8.230 nan 0.000 0.434 76 A N -0.074 122.527 122.820 -0.366 0.000 1.927 76 A HA -0.335 3.985 4.320 0.000 0.000 0.220 76 A C 2.384 179.853 177.584 -0.191 0.000 1.185 76 A CA 2.288 54.177 52.037 -0.245 0.000 0.639 76 A CB -0.845 18.028 19.000 -0.213 0.000 0.820 76 A HN 0.632 nan 8.150 nan 0.000 0.451 77 R N -0.407 119.980 120.500 -0.188 0.000 2.096 77 R HA -0.238 4.102 4.340 0.000 0.000 0.229 77 R C 2.120 178.361 176.300 -0.098 0.000 1.134 77 R CA 2.166 58.194 56.100 -0.119 0.000 0.917 77 R CB -0.593 29.650 30.300 -0.095 0.000 0.832 77 R HN 0.448 nan 8.270 nan 0.000 0.430 78 E N 0.616 120.756 120.200 -0.099 0.000 2.172 78 E HA -0.244 4.106 4.350 0.000 0.000 0.213 78 E C 2.062 178.643 176.600 -0.032 0.000 1.051 78 E CA 2.189 58.577 56.400 -0.020 0.000 0.860 78 E CB -0.469 29.274 29.700 0.072 0.000 0.755 78 E HN 0.487 nan 8.360 nan 0.000 0.462 79 L N -0.345 120.830 121.223 -0.080 0.000 1.970 79 L HA -0.201 4.139 4.340 0.000 0.000 0.212 79 L C 2.631 179.466 176.870 -0.059 0.000 1.071 79 L CA 1.958 56.754 54.840 -0.073 0.000 0.751 79 L CB -0.477 41.510 42.059 -0.119 0.000 0.889 79 L HN 0.125 nan 8.230 nan 0.000 0.432 80 R N 0.051 120.509 120.500 -0.069 0.000 2.249 80 R HA -0.144 4.196 4.340 0.000 0.000 0.230 80 R C 2.114 178.394 176.300 -0.035 0.000 1.121 80 R CA 0.989 57.057 56.100 -0.054 0.000 0.997 80 R CB -0.547 29.719 30.300 -0.057 0.000 0.867 80 R HN 0.441 nan 8.270 nan 0.000 0.465 81 I N 0.815 121.369 120.570 -0.027 0.000 2.208 81 I HA -0.239 3.931 4.170 0.000 0.000 0.245 81 I C 0.996 177.107 176.117 -0.011 0.000 1.097 81 I CA 1.051 62.343 61.300 -0.014 0.000 1.363 81 I CB -0.276 37.722 38.000 -0.003 0.000 1.051 81 I HN 0.053 nan 8.210 nan 0.000 0.413 82 R N 1.729 122.223 120.500 -0.011 0.000 2.734 82 R HA -0.019 4.321 4.340 0.000 0.000 0.266 82 R C 0.623 176.916 176.300 -0.012 0.000 1.044 82 R CA 0.133 56.228 56.100 -0.008 0.000 1.128 82 R CB 0.116 30.413 30.300 -0.005 0.000 1.010 82 R HN 0.150 nan 8.270 nan 0.000 0.461 83 D N 0.766 121.161 120.400 -0.009 0.000 2.183 83 D HA -0.053 4.587 4.640 0.000 0.000 0.205 83 D C 1.021 177.313 176.300 -0.012 0.000 0.962 83 D CA 0.934 54.928 54.000 -0.010 0.000 0.849 83 D CB 0.084 40.880 40.800 -0.007 0.000 0.978 83 D HN 0.410 nan 8.370 nan 0.000 0.488 84 N N 0.440 119.134 118.700 -0.010 0.000 2.573 84 N HA -0.054 4.686 4.740 0.000 0.000 0.187 84 N C -0.064 175.437 175.510 -0.016 0.000 1.107 84 N CA 0.190 53.234 53.050 -0.010 0.000 0.918 84 N CB 0.720 39.205 38.487 -0.004 0.000 0.966 84 N HN 0.046 nan 8.380 nan 0.000 0.448 85 V N 1.775 121.676 119.914 -0.022 0.000 2.368 85 V HA 0.195 4.315 4.120 0.000 0.000 0.266 85 V C 1.192 177.257 176.094 -0.047 0.000 1.045 85 V CA -0.192 62.085 62.300 -0.038 0.000 0.899 85 V CB 1.223 33.022 31.823 -0.039 0.000 1.006 85 V HN 0.065 nan 8.190 nan 0.000 0.470 86 R N 3.036 123.496 120.500 -0.066 0.000 2.282 86 R HA 0.333 4.673 4.340 0.000 0.000 0.195 86 R C 0.347 176.603 176.300 -0.073 0.000 0.909 86 R CA 0.002 56.065 56.100 -0.063 0.000 1.039 86 R CB 0.569 30.829 30.300 -0.067 0.000 1.015 86 R HN 0.423 nan 8.270 nan 0.000 0.513 87 R N 0.388 120.826 120.500 -0.104 0.000 2.626 87 R HA 0.420 4.760 4.340 0.000 0.000 0.274 87 R C -1.619 174.619 176.300 -0.103 0.000 1.031 87 R CA -0.709 55.333 56.100 -0.096 0.000 0.898 87 R CB 2.681 32.907 30.300 -0.122 0.000 1.222 87 R HN -0.184 nan 8.270 nan 0.000 0.455 88 V N 3.249 123.114 119.914 -0.082 0.000 2.559 88 V HA 0.412 4.532 4.120 0.000 0.000 0.289 88 V C -0.548 175.498 176.094 -0.080 0.000 1.036 88 V CA -0.503 61.738 62.300 -0.099 0.000 0.887 88 V CB 1.821 33.577 31.823 -0.112 0.000 1.022 88 V HN 0.692 nan 8.190 nan 0.000 0.442 89 M N 5.757 125.319 119.600 -0.062 0.000 2.046 89 M HA 0.590 5.070 4.480 0.000 0.000 0.309 89 M C -1.518 174.753 176.300 -0.048 0.000 0.935 89 M CA -0.493 54.785 55.300 -0.037 0.000 0.915 89 M CB 1.484 34.093 32.600 0.015 0.000 1.474 89 M HN 0.416 nan 8.290 nan 0.000 0.415 90 V N 5.706 125.563 119.914 -0.095 0.000 2.348 90 V HA 0.367 4.487 4.120 0.000 0.000 0.270 90 V C -0.270 175.780 176.094 -0.073 0.000 1.037 90 V CA -0.581 61.644 62.300 -0.125 0.000 0.872 90 V CB 1.091 32.766 31.823 -0.247 0.000 1.002 90 V HN 0.601 nan 8.190 nan 0.000 0.464 91 V N 5.372 125.300 119.914 0.024 0.000 2.459 91 V HA 0.337 4.457 4.120 0.000 0.000 0.295 91 V C 0.385 176.594 176.094 0.191 0.000 1.029 91 V CA -0.980 61.371 62.300 0.085 0.000 0.874 91 V CB 1.858 33.748 31.823 0.112 0.000 0.985 91 V HN 0.879 nan 8.190 nan 0.000 0.438 92 K N 3.528 124.073 120.400 0.240 0.000 2.447 92 K HA 0.138 4.458 4.320 0.000 0.000 0.281 92 K C 0.532 177.242 176.600 0.184 0.000 1.031 92 K CA -0.056 56.447 56.287 0.360 0.000 1.019 92 K CB 0.355 33.022 32.500 0.278 0.000 0.918 92 K HN 0.801 nan 8.250 nan 0.000 0.476 93 S N 2.987 118.765 115.700 0.129 0.000 2.564 93 S HA -0.046 4.424 4.470 0.000 0.000 0.263 93 S C -0.267 174.383 174.600 0.085 0.000 1.378 93 S CA -0.083 58.178 58.200 0.101 0.000 0.996 93 S CB 0.504 63.732 63.200 0.047 0.000 0.881 93 S HN 0.650 nan 8.310 nan 0.000 0.555 94 Q N -0.216 119.640 119.800 0.094 0.000 2.545 94 Q HA 0.199 4.539 4.340 0.000 0.000 0.273 94 Q C -1.536 174.516 176.000 0.087 0.000 0.975 94 Q CA -0.490 55.361 55.803 0.082 0.000 0.876 94 Q CB 1.952 30.740 28.738 0.085 0.000 1.472 94 Q HN 0.653 nan 8.270 nan 0.000 0.389 95 E N 3.041 123.289 120.200 0.080 0.000 2.373 95 E HA 0.163 4.513 4.350 0.000 0.000 0.267 95 E C -2.030 174.629 176.600 0.099 0.000 1.032 95 E CA -1.507 54.940 56.400 0.078 0.000 0.889 95 E CB 0.346 30.086 29.700 0.067 0.000 0.984 95 E HN 0.278 nan 8.360 nan 0.000 0.425 96 P HA -0.063 nan 4.420 nan 0.000 0.265 96 P C -0.843 176.520 177.300 0.105 0.000 1.222 96 P CA 0.199 63.350 63.100 0.085 0.000 0.767 96 P CB 0.063 31.787 31.700 0.039 0.000 0.801 97 F N 5.305 125.262 119.950 0.010 0.000 2.619 97 F HA 0.184 4.711 4.527 0.000 0.000 0.350 97 F C 0.582 176.384 175.800 0.003 0.000 1.259 97 F CA -0.655 57.349 58.000 0.008 0.000 1.204 97 F CB -0.345 38.660 39.000 0.009 0.000 1.556 97 F HN 0.209 nan 8.300 nan 0.000 0.650 98 L N 4.074 125.136 121.223 -0.267 0.000 2.536 98 L HA 0.225 4.565 4.340 0.000 0.000 0.294 98 L C 0.370 177.050 176.870 -0.317 0.000 1.257 98 L CA 0.247 54.952 54.840 -0.224 0.000 0.850 98 L CB 0.118 42.063 42.059 -0.190 0.000 1.105 98 L HN 0.649 nan 8.230 nan 0.000 0.517 99 A N 2.670 125.405 122.820 -0.141 0.000 2.547 99 A HA 0.412 4.732 4.320 0.000 0.000 0.297 99 A C -0.244 177.310 177.584 -0.050 0.000 1.056 99 A CA -0.534 51.449 52.037 -0.090 0.000 0.688 99 A CB 1.329 20.344 19.000 0.025 0.000 1.282 99 A HN 0.824 nan 8.150 nan 0.000 0.400 100 N N -0.276 118.400 118.700 -0.041 0.000 2.610 100 N HA 0.032 4.772 4.740 0.000 0.000 0.271 100 N C -0.334 175.154 175.510 -0.036 0.000 1.146 100 N CA 1.371 54.405 53.050 -0.027 0.000 0.711 100 N CB -0.899 37.582 38.487 -0.011 0.000 0.883 100 N HN 2.384 nan 8.380 nan 0.000 0.548 101 A N 0.000 122.793 122.820 -0.045 0.000 2.254 101 A HA 0.000 4.320 4.320 0.000 0.000 0.244 101 A CA 0.000 52.011 52.037 -0.044 0.000 0.836 101 A CB 0.000 18.971 19.000 -0.049 0.000 0.831 101 A HN 0.000 nan 8.150 nan 0.000 0.486