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 3b5g_1_A DATA FIRST_RESID 1 DATA SEQUENCE NFMLTQSHSV SESPGKTVTI ScTRSSGSIA SNYVQWYQQR PGSSPTTVIY DATA SEQUENCE EDNQRPSGVP DRFSGSIDSS SNSASLTISG LKTEDEADYY cQSYDSSNHV DATA SEQUENCE VFGGGTKLTV L 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.631 175.510 0.202 0.000 1.280 1 N CA 0.000 53.092 53.050 0.070 0.000 0.885 1 N CB 0.000 38.572 38.487 0.141 0.000 1.341 2 F N 0.040 120.002 119.950 0.020 0.000 2.773 2 F HA 0.684 5.211 4.527 0.000 0.000 0.314 2 F C -1.124 174.685 175.800 0.015 0.000 1.160 2 F CA -1.524 56.485 58.000 0.014 0.000 0.920 2 F CB 0.899 39.903 39.000 0.006 0.000 1.323 2 F HN -0.168 nan 8.300 nan 0.000 0.457 3 M N 1.833 121.586 119.600 0.255 0.000 2.724 3 M HA 0.785 5.265 4.480 0.000 0.000 0.310 3 M C -2.075 174.398 176.300 0.289 0.000 1.217 3 M CA -0.851 54.551 55.300 0.170 0.000 0.894 3 M CB 2.594 35.249 32.600 0.093 0.000 1.719 3 M HN 0.695 nan 8.290 nan 0.000 0.479 4 L N 1.884 123.227 121.223 0.201 0.000 2.298 4 L HA 0.467 4.807 4.340 0.000 0.000 0.284 4 L C -0.669 176.274 176.870 0.121 0.000 1.013 4 L CA -0.464 54.474 54.840 0.163 0.000 0.824 4 L CB 1.934 44.069 42.059 0.127 0.000 1.221 4 L HN 0.820 nan 8.230 nan 0.000 0.418 5 T N 2.937 117.555 114.554 0.106 0.000 2.756 5 T HA 0.335 4.685 4.350 0.000 0.000 0.290 5 T C -0.141 174.624 174.700 0.108 0.000 0.985 5 T CA -0.514 61.645 62.100 0.099 0.000 0.955 5 T CB 1.069 69.985 68.868 0.079 0.000 0.930 5 T HN 0.479 nan 8.240 nan 0.000 0.451 6 Q N 1.612 121.488 119.800 0.127 0.000 2.221 6 Q HA 0.497 4.837 4.340 0.000 0.000 0.242 6 Q C 0.520 176.603 176.000 0.137 0.000 0.940 6 Q CA -0.820 55.079 55.803 0.160 0.000 0.896 6 Q CB 1.068 29.920 28.738 0.190 0.000 1.226 6 Q HN 0.785 nan 8.270 nan 0.000 0.463 7 S N -0.090 115.700 115.700 0.150 0.000 2.600 7 S HA 0.050 4.520 4.470 0.000 0.000 0.265 7 S C -0.018 174.704 174.600 0.204 0.000 1.325 7 S CA -0.703 57.571 58.200 0.123 0.000 1.002 7 S CB 0.097 63.361 63.200 0.105 0.000 0.921 7 S HN 0.704 nan 8.310 nan 0.000 0.554 8 H N -0.043 119.055 119.070 0.046 0.000 2.852 8 H HA 0.296 4.853 4.556 0.000 0.000 0.362 8 H C -0.088 175.260 175.328 0.033 0.000 1.122 8 H CA -0.642 55.428 56.048 0.038 0.000 1.419 8 H CB 0.128 29.907 29.762 0.028 0.000 1.401 8 H HN 0.534 nan 8.280 nan 0.000 0.609 9 S N 1.454 117.178 115.700 0.041 0.000 2.558 9 S HA 0.111 4.581 4.470 0.000 0.000 0.293 9 S C -0.046 174.422 174.600 -0.221 0.000 1.292 9 S CA -0.305 57.866 58.200 -0.048 0.000 1.063 9 S CB 0.970 64.157 63.200 -0.021 0.000 0.831 9 S HN 0.533 nan 8.310 nan 0.000 0.499 10 V N 2.661 122.494 119.914 -0.135 0.000 2.962 10 V HA 0.757 4.877 4.120 0.000 0.000 0.313 10 V C -0.599 175.444 176.094 -0.086 0.000 1.099 10 V CA -0.455 61.746 62.300 -0.165 0.000 0.971 10 V CB 2.537 34.295 31.823 -0.108 0.000 1.028 10 V HN 0.797 nan 8.190 nan 0.000 0.430 11 S N 3.516 119.166 115.700 -0.084 0.000 2.482 11 S HA 0.818 5.288 4.470 0.000 0.000 0.303 11 S C -1.071 173.502 174.600 -0.044 0.000 1.091 11 S CA -0.461 57.710 58.200 -0.050 0.000 1.057 11 S CB 1.597 64.770 63.200 -0.045 0.000 1.031 11 S HN 0.916 nan 8.310 nan 0.000 0.485 12 E N 0.816 120.995 120.200 -0.035 0.000 2.372 12 E HA 0.503 4.853 4.350 0.000 0.000 0.279 12 E C -1.223 175.358 176.600 -0.031 0.000 0.946 12 E CA -0.462 55.915 56.400 -0.038 0.000 0.769 12 E CB 1.547 31.217 29.700 -0.051 0.000 1.230 12 E HN 0.454 nan 8.360 nan 0.000 0.442 13 S N 3.583 119.265 115.700 -0.030 0.000 2.592 13 S HA 0.429 4.899 4.470 0.000 0.000 0.271 13 S C -2.345 172.238 174.600 -0.029 0.000 1.326 13 S CA -0.969 57.217 58.200 -0.025 0.000 1.024 13 S CB 0.576 63.763 63.200 -0.022 0.000 0.921 13 S HN 0.418 nan 8.310 nan 0.000 0.527 14 P HA 0.155 nan 4.420 nan 0.000 0.266 14 P C 1.033 178.314 177.300 -0.031 0.000 1.193 14 P CA 0.993 64.078 63.100 -0.024 0.000 0.770 14 P CB 0.146 31.838 31.700 -0.013 0.000 0.836 15 G N 0.594 109.371 108.800 -0.039 0.000 2.234 15 G HA2 -0.225 3.735 3.960 0.000 0.000 0.260 15 G HA3 -0.225 3.735 3.960 0.000 0.000 0.260 15 G C 0.387 175.253 174.900 -0.056 0.000 0.987 15 G CA 0.115 45.189 45.100 -0.044 0.000 0.625 15 G HN 0.484 nan 8.290 nan 0.000 0.532 16 K N 0.497 120.861 120.400 -0.060 0.000 2.318 16 K HA 0.650 4.970 4.320 0.000 0.000 0.243 16 K C 0.185 176.730 176.600 -0.093 0.000 1.047 16 K CA 0.012 56.260 56.287 -0.066 0.000 0.937 16 K CB 0.101 32.567 32.500 -0.057 0.000 1.225 16 K HN 0.136 nan 8.250 nan 0.000 0.506 17 T N 0.393 114.890 114.554 -0.095 0.000 2.807 17 T HA 0.433 4.783 4.350 0.000 0.000 0.279 17 T C -0.678 173.949 174.700 -0.122 0.000 0.993 17 T CA -0.609 61.417 62.100 -0.123 0.000 0.970 17 T CB 1.473 70.275 68.868 -0.111 0.000 0.950 17 T HN 0.115 nan 8.240 nan 0.000 0.441 18 V N 2.778 122.595 119.914 -0.162 0.000 2.680 18 V HA 0.664 4.784 4.120 0.000 0.000 0.309 18 V C -0.294 175.687 176.094 -0.190 0.000 1.052 18 V CA -0.526 61.682 62.300 -0.153 0.000 0.908 18 V CB 2.541 34.269 31.823 -0.159 0.000 1.001 18 V HN 0.991 nan 8.190 nan 0.000 0.431 19 T N 5.883 120.349 114.554 -0.148 0.000 2.841 19 T HA 0.647 4.997 4.350 0.000 0.000 0.285 19 T C -0.602 174.018 174.700 -0.133 0.000 0.991 19 T CA -0.154 61.846 62.100 -0.167 0.000 0.966 19 T CB 1.042 69.840 68.868 -0.118 0.000 0.962 19 T HN 0.368 nan 8.240 nan 0.000 0.438 20 I N 2.908 123.357 120.570 -0.202 0.000 2.441 20 I HA 0.533 4.703 4.170 0.000 0.000 0.295 20 I C 0.461 176.569 176.117 -0.015 0.000 0.994 20 I CA -0.677 60.564 61.300 -0.098 0.000 1.144 20 I CB 1.963 39.872 38.000 -0.152 0.000 1.314 20 I HN 0.663 nan 8.210 nan 0.000 0.445 21 S N 4.508 120.294 115.700 0.144 0.000 2.648 21 S HA 0.714 5.184 4.470 0.000 0.000 0.305 21 S C -0.787 174.011 174.600 0.329 0.000 1.094 21 S CA -0.692 57.642 58.200 0.223 0.000 0.983 21 S CB 2.108 65.376 63.200 0.113 0.000 1.101 21 S HN 0.836 nan 8.310 nan 0.000 0.514 22 c N 2.377 121.152 118.600 0.291 0.000 2.789 22 c HA 0.667 5.237 4.570 0.000 0.000 0.367 22 c C -0.694 173.461 174.090 0.109 0.000 1.062 22 c CA -0.110 56.337 56.329 0.196 0.000 1.297 22 c CB -0.186 42.381 42.510 0.095 0.000 1.794 22 c HN 0.930 nan 8.230 nan 0.000 0.474 23 T N 5.280 119.884 114.554 0.083 0.000 2.771 23 T HA 0.426 4.776 4.350 0.000 0.000 0.281 23 T C -0.098 174.627 174.700 0.043 0.000 0.982 23 T CA -0.200 61.931 62.100 0.052 0.000 0.978 23 T CB 0.901 69.797 68.868 0.046 0.000 0.930 23 T HN 0.820 nan 8.240 nan 0.000 0.447 24 R N 2.236 122.734 120.500 -0.004 0.000 2.340 24 R HA 0.254 4.594 4.340 0.000 0.000 0.300 24 R C 1.538 177.830 176.300 -0.014 0.000 1.069 24 R CA -0.139 55.937 56.100 -0.040 0.000 0.984 24 R CB 0.471 30.632 30.300 -0.231 0.000 1.003 24 R HN 0.769 nan 8.270 nan 0.000 0.459 25 S N 1.759 117.501 115.700 0.070 0.000 2.395 25 S HA -0.038 4.432 4.470 0.000 0.000 0.225 25 S C 0.523 175.151 174.600 0.047 0.000 1.027 25 S CA 0.564 58.809 58.200 0.074 0.000 0.965 25 S CB 0.036 63.307 63.200 0.120 0.000 0.812 25 S HN 0.632 nan 8.310 nan 0.000 0.482 26 S N -0.691 115.034 115.700 0.043 0.000 2.537 26 S HA 0.670 5.140 4.470 0.000 0.000 0.270 26 S C -0.083 174.468 174.600 -0.081 0.000 1.142 26 S CA -0.192 58.013 58.200 0.007 0.000 0.870 26 S CB 1.093 64.327 63.200 0.057 0.000 1.112 26 S HN 1.850 nan 8.310 nan 0.000 0.466 27 G N 1.135 109.885 108.800 -0.084 0.000 2.758 27 G HA2 0.101 4.061 3.960 0.000 0.000 0.686 27 G HA3 0.101 4.061 3.960 0.000 0.000 0.686 27 G C -0.224 174.565 174.900 -0.186 0.000 1.389 27 G CA -0.363 44.658 45.100 -0.131 0.000 0.845 27 G HN 1.802 nan 8.290 nan 0.000 0.572 28 S N -0.551 115.054 115.700 -0.157 0.000 2.528 28 S HA 0.336 4.807 4.470 0.000 0.000 0.277 28 S C 1.776 176.262 174.600 -0.190 0.000 1.297 28 S CA 0.263 58.379 58.200 -0.140 0.000 1.052 28 S CB 0.774 63.915 63.200 -0.098 0.000 0.917 28 S HN 1.549 nan 8.310 nan 0.000 0.492 29 I N 5.635 126.109 120.570 -0.161 0.000 2.423 29 I HA -0.095 4.075 4.170 0.000 0.000 0.254 29 I C 2.012 178.065 176.117 -0.106 0.000 1.151 29 I CA 1.991 63.202 61.300 -0.150 0.000 1.421 29 I CB -0.375 37.577 38.000 -0.079 0.000 1.079 29 I HN 0.785 nan 8.210 nan 0.000 0.431 30 A N -1.342 121.425 122.820 -0.088 0.000 2.238 30 A HA 0.039 4.359 4.320 0.000 0.000 0.208 30 A C 2.265 179.784 177.584 -0.110 0.000 1.177 30 A CA 1.049 53.042 52.037 -0.074 0.000 0.804 30 A CB -0.575 18.393 19.000 -0.053 0.000 0.823 30 A HN 0.411 nan 8.150 nan 0.000 0.482 31 S N 0.498 116.124 115.700 -0.123 0.000 2.461 31 S HA 0.054 4.525 4.470 0.000 0.000 0.228 31 S C 0.558 175.081 174.600 -0.130 0.000 1.005 31 S CA 0.223 58.349 58.200 -0.123 0.000 0.942 31 S CB -0.064 63.069 63.200 -0.112 0.000 0.776 31 S HN 0.678 nan 8.310 nan 0.000 0.514 32 N N -0.056 118.578 118.700 -0.109 0.000 2.277 32 N HA 0.277 5.017 4.740 0.000 0.000 0.286 32 N C -1.707 173.809 175.510 0.010 0.000 1.140 32 N CA -0.493 52.532 53.050 -0.040 0.000 0.799 32 N CB 1.032 39.590 38.487 0.119 0.000 1.596 32 N HN 0.008 nan 8.380 nan 0.000 0.473 33 Y N 0.508 120.891 120.300 0.138 0.000 2.597 33 Y HA 0.059 4.610 4.550 0.001 0.000 0.336 33 Y C 0.752 176.705 175.900 0.088 0.000 1.216 33 Y CA 0.070 58.243 58.100 0.120 0.000 1.463 33 Y CB 0.497 39.056 38.460 0.165 0.000 1.303 33 Y HN 0.096 nan 8.280 nan 0.000 0.576 34 V N 4.568 124.618 119.914 0.226 0.000 2.435 34 V HA 0.359 4.479 4.120 0.000 0.000 0.290 34 V C -0.430 175.648 176.094 -0.026 0.000 1.030 34 V CA -0.828 61.479 62.300 0.011 0.000 0.881 34 V CB 1.489 33.283 31.823 -0.048 0.000 0.983 34 V HN 0.613 nan 8.190 nan 0.000 0.445 35 Q N 2.505 122.199 119.800 -0.176 0.000 2.348 35 Q HA 0.614 4.954 4.340 0.000 0.000 0.271 35 Q C -1.485 174.272 176.000 -0.406 0.000 1.067 35 Q CA -0.277 55.406 55.803 -0.200 0.000 0.839 35 Q CB 2.303 30.905 28.738 -0.227 0.000 1.354 35 Q HN 0.692 nan 8.270 nan 0.000 0.447 36 W N 1.199 122.354 121.300 -0.242 0.000 2.739 36 W HA 0.570 5.231 4.660 0.000 0.000 0.331 36 W C -1.123 175.232 176.519 -0.274 0.000 1.049 36 W CA -0.410 56.884 57.345 -0.084 0.000 1.234 36 W CB 1.182 30.679 29.460 0.061 0.000 1.404 36 W HN 0.498 nan 8.180 nan 0.000 0.477 37 Y N 1.288 121.896 120.300 0.513 0.000 2.468 37 Y HA 0.398 4.948 4.550 0.000 0.000 0.342 37 Y C 0.078 176.185 175.900 0.346 0.000 1.021 37 Y CA -1.298 57.029 58.100 0.377 0.000 1.079 37 Y CB 1.986 40.661 38.460 0.358 0.000 1.226 37 Y HN 0.293 nan 8.280 nan 0.000 0.460 38 Q N 2.659 122.628 119.800 0.282 0.000 2.293 38 Q HA 0.349 4.690 4.340 0.000 0.000 0.261 38 Q C -1.371 174.619 176.000 -0.017 0.000 0.960 38 Q CA -0.826 54.915 55.803 -0.105 0.000 0.882 38 Q CB 1.537 30.229 28.738 -0.076 0.000 1.275 38 Q HN 0.795 nan 8.270 nan 0.000 0.445 39 Q N 4.402 124.139 119.800 -0.105 0.000 2.490 39 Q HA 0.308 4.648 4.340 0.000 0.000 0.255 39 Q C -1.081 174.884 176.000 -0.058 0.000 0.997 39 Q CA -0.457 55.346 55.803 0.000 0.000 0.709 39 Q CB 1.019 29.835 28.738 0.130 0.000 1.255 39 Q HN 0.627 nan 8.270 nan 0.000 0.486 40 R N 2.727 123.199 120.500 -0.046 0.000 2.738 40 R HA 0.212 4.553 4.340 0.000 0.000 0.268 40 R C -2.195 174.101 176.300 -0.008 0.000 1.062 40 R CA -1.476 54.607 56.100 -0.028 0.000 1.158 40 R CB -0.113 30.185 30.300 -0.004 0.000 1.046 40 R HN 0.444 nan 8.270 nan 0.000 0.493 41 P HA -0.053 nan 4.420 nan 0.000 0.261 41 P C 0.505 177.806 177.300 0.003 0.000 1.183 41 P CA 0.835 63.938 63.100 0.005 0.000 0.761 41 P CB 0.410 32.115 31.700 0.008 0.000 0.785 42 G N 1.341 110.142 108.800 0.000 0.000 2.162 42 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 42 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 42 G C 0.378 175.273 174.900 -0.007 0.000 0.976 42 G CA 0.427 45.525 45.100 -0.004 0.000 0.655 42 G HN 0.798 nan 8.290 nan 0.000 0.533 43 S N -1.202 114.494 115.700 -0.007 0.000 2.806 43 S HA 0.857 5.327 4.470 0.000 0.000 0.315 43 S C 0.507 175.097 174.600 -0.016 0.000 1.127 43 S CA 0.652 58.847 58.200 -0.009 0.000 0.918 43 S CB 1.488 64.687 63.200 -0.002 0.000 1.240 43 S HN 1.496 nan 8.310 nan 0.000 0.552 44 S N 1.339 117.030 115.700 -0.016 0.000 2.690 44 S HA 0.734 5.204 4.470 0.000 0.000 0.291 44 S C -3.021 171.574 174.600 -0.009 0.000 1.138 44 S CA -1.328 56.855 58.200 -0.030 0.000 1.013 44 S CB 0.724 63.905 63.200 -0.031 0.000 1.053 44 S HN 0.509 nan 8.310 nan 0.000 0.539 45 P HA 0.330 nan 4.420 nan 0.000 0.275 45 P C -0.442 176.937 177.300 0.131 0.000 1.227 45 P CA -0.142 62.987 63.100 0.048 0.000 0.781 45 P CB 0.720 32.370 31.700 -0.083 0.000 0.906 46 T N -1.441 113.246 114.554 0.222 0.000 2.900 46 T HA 0.443 4.793 4.350 0.000 0.000 0.295 46 T C -0.287 174.591 174.700 0.296 0.000 1.044 46 T CA -0.698 61.535 62.100 0.222 0.000 0.995 46 T CB 0.563 69.489 68.868 0.095 0.000 1.072 46 T HN 0.128 nan 8.240 nan 0.000 0.473 47 T N 2.293 116.985 114.554 0.229 0.000 2.870 47 T HA 0.338 4.688 4.350 0.000 0.000 0.300 47 T C 1.656 176.361 174.700 0.009 0.000 0.989 47 T CA -0.055 62.068 62.100 0.038 0.000 1.139 47 T CB 0.852 69.739 68.868 0.032 0.000 0.920 47 T HN 0.872 nan 8.240 nan 0.000 0.537 48 V N 0.741 120.646 119.914 -0.015 0.000 3.455 48 V HA 0.474 4.594 4.120 0.000 0.000 0.250 48 V C 0.334 176.426 176.094 -0.002 0.000 1.230 48 V CA 0.235 62.477 62.300 -0.098 0.000 1.105 48 V CB 0.143 31.797 31.823 -0.281 0.000 0.850 48 V HN 0.614 nan 8.190 nan 0.000 0.461 49 I N 1.716 122.336 120.570 0.084 0.000 2.656 49 I HA 0.580 4.751 4.170 0.000 0.000 0.292 49 I C -1.009 175.173 176.117 0.108 0.000 1.144 49 I CA -0.721 60.636 61.300 0.095 0.000 1.038 49 I CB 2.057 40.183 38.000 0.211 0.000 1.244 49 I HN 0.493 nan 8.210 nan 0.000 0.420 50 Y N 1.789 122.075 120.300 -0.024 0.000 2.609 50 Y HA 0.587 5.137 4.550 0.000 0.000 0.342 50 Y C 0.146 175.982 175.900 -0.106 0.000 1.058 50 Y CA -1.289 56.770 58.100 -0.068 0.000 1.055 50 Y CB 0.969 39.380 38.460 -0.081 0.000 1.292 50 Y HN 0.668 nan 8.280 nan 0.000 0.476 51 E N 2.268 122.391 120.200 -0.127 0.000 2.269 51 E HA -0.310 4.040 4.350 0.000 0.000 0.223 51 E C -0.472 176.026 176.600 -0.169 0.000 1.244 51 E CA 0.983 57.064 56.400 -0.531 0.000 0.713 51 E CB -1.242 27.981 29.700 -0.795 0.000 1.178 51 E HN 0.841 nan 8.360 nan 0.000 0.370 52 D N -1.745 118.687 120.400 0.053 0.000 3.031 52 D HA -0.262 4.378 4.640 0.000 0.000 0.180 52 D C 0.776 177.124 176.300 0.080 0.000 1.571 52 D CA 2.323 56.402 54.000 0.132 0.000 2.057 52 D CB -1.254 39.651 40.800 0.174 0.000 1.356 52 D HN 0.622 nan 8.370 nan 0.000 0.442 53 N N -0.587 118.082 118.700 -0.051 0.000 2.039 53 N HA -0.018 4.723 4.740 0.000 0.000 0.228 53 N C -0.657 174.746 175.510 -0.178 0.000 1.369 53 N CA -0.050 52.959 53.050 -0.068 0.000 0.806 53 N CB 0.220 38.690 38.487 -0.029 0.000 1.190 53 N HN 0.024 nan 8.380 nan 0.000 0.506 54 Q N 1.136 120.698 119.800 -0.397 0.000 2.274 54 Q HA 0.333 4.674 4.340 0.000 0.000 0.256 54 Q C -0.262 175.445 176.000 -0.489 0.000 0.927 54 Q CA 0.011 55.462 55.803 -0.587 0.000 0.939 54 Q CB 1.929 29.934 28.738 -1.221 0.000 1.201 54 Q HN 0.253 nan 8.270 nan 0.000 0.426 55 R N 2.962 123.351 120.500 -0.186 0.000 2.297 55 R HA 0.390 4.730 4.340 0.000 0.000 0.308 55 R C -2.073 174.312 176.300 0.141 0.000 1.029 55 R CA -1.619 54.474 56.100 -0.012 0.000 0.929 55 R CB 0.384 30.693 30.300 0.016 0.000 1.046 55 R HN 0.350 nan 8.270 nan 0.000 0.461 56 P HA -0.019 nan 4.420 nan 0.000 0.272 56 P C -0.565 176.795 177.300 0.100 0.000 1.240 56 P CA -0.392 62.839 63.100 0.218 0.000 0.791 56 P CB 0.588 32.362 31.700 0.124 0.000 0.978 57 S N 0.017 115.762 115.700 0.074 0.000 2.549 57 S HA 0.352 4.822 4.470 0.000 0.000 0.286 57 S C 1.293 175.912 174.600 0.031 0.000 1.314 57 S CA 0.303 58.531 58.200 0.046 0.000 1.062 57 S CB -0.493 62.728 63.200 0.035 0.000 0.865 57 S HN 1.023 nan 8.310 nan 0.000 0.498 58 G N 1.007 109.824 108.800 0.028 0.000 2.195 58 G HA2 -0.226 3.734 3.960 0.000 0.000 0.246 58 G HA3 -0.226 3.734 3.960 0.000 0.000 0.246 58 G C -0.021 174.887 174.900 0.013 0.000 0.984 58 G CA -0.079 45.034 45.100 0.021 0.000 0.633 58 G HN 1.184 nan 8.290 nan 0.000 0.525 59 V N 3.615 123.533 119.914 0.006 0.000 2.407 59 V HA 0.534 4.654 4.120 0.000 0.000 0.278 59 V C -1.148 174.980 176.094 0.056 0.000 1.037 59 V CA -1.284 60.998 62.300 -0.030 0.000 0.900 59 V CB 1.540 33.300 31.823 -0.105 0.000 0.983 59 V HN 0.260 nan 8.190 nan 0.000 0.459 60 P HA 0.210 nan 4.420 nan 0.000 0.276 60 P C 0.012 177.433 177.300 0.202 0.000 1.252 60 P CA -0.346 62.853 63.100 0.166 0.000 0.802 60 P CB 0.797 32.610 31.700 0.188 0.000 1.035 61 D N 0.719 121.186 120.400 0.112 0.000 2.378 61 D HA -0.120 4.520 4.640 0.000 0.000 0.227 61 D C 1.201 177.530 176.300 0.048 0.000 1.012 61 D CA 0.642 54.688 54.000 0.076 0.000 0.905 61 D CB -0.390 40.431 40.800 0.035 0.000 0.895 61 D HN 0.297 nan 8.370 nan 0.000 0.532 62 R N -0.795 119.733 120.500 0.046 0.000 2.193 62 R HA 0.025 4.365 4.340 0.000 0.000 0.229 62 R C 0.059 176.216 176.300 -0.238 0.000 1.110 62 R CA 0.406 56.441 56.100 -0.108 0.000 0.988 62 R CB -0.213 29.978 30.300 -0.181 0.000 0.871 62 R HN 0.187 nan 8.270 nan 0.000 0.458 63 F N 0.729 120.641 119.950 -0.063 0.000 2.410 63 F HA 0.184 4.711 4.527 0.000 0.000 0.349 63 F C 0.459 176.195 175.800 -0.107 0.000 1.117 63 F CA -0.463 57.479 58.000 -0.097 0.000 1.104 63 F CB 1.558 40.523 39.000 -0.058 0.000 1.122 63 F HN -0.148 nan 8.300 nan 0.000 0.483 64 S N 1.378 117.067 115.700 -0.018 0.000 2.540 64 S HA 0.869 5.339 4.470 0.000 0.000 0.275 64 S C -0.605 173.930 174.600 -0.108 0.000 1.123 64 S CA -0.945 57.228 58.200 -0.045 0.000 0.907 64 S CB 1.624 64.788 63.200 -0.059 0.000 1.081 64 S HN 0.875 nan 8.310 nan 0.000 0.476 65 G N 0.163 108.925 108.800 -0.062 0.000 2.400 65 G HA2 0.680 4.640 3.960 0.000 0.000 0.333 65 G HA3 0.680 4.640 3.960 0.000 0.000 0.333 65 G C -0.852 174.056 174.900 0.013 0.000 1.143 65 G CA -0.691 44.388 45.100 -0.035 0.000 0.914 65 G HN 0.928 nan 8.290 nan 0.000 0.480 66 S N -0.263 115.470 115.700 0.055 0.000 2.607 66 S HA 0.740 5.210 4.470 0.000 0.000 0.273 66 S C -1.377 173.288 174.600 0.108 0.000 1.148 66 S CA -0.736 57.499 58.200 0.057 0.000 0.833 66 S CB 1.352 64.560 63.200 0.014 0.000 1.130 66 S HN 0.410 nan 8.310 nan 0.000 0.470 67 I N 2.986 123.604 120.570 0.079 0.000 2.498 67 I HA 0.419 4.589 4.170 0.000 0.000 0.290 67 I C -1.154 174.991 176.117 0.046 0.000 1.032 67 I CA -0.511 60.836 61.300 0.077 0.000 1.073 67 I CB 1.767 39.807 38.000 0.066 0.000 1.251 67 I HN 0.694 nan 8.210 nan 0.000 0.426 68 D N 3.453 123.878 120.400 0.042 0.000 2.464 68 D HA 0.295 4.935 4.640 0.000 0.000 0.243 68 D C 0.747 177.055 176.300 0.013 0.000 1.104 68 D CA -0.095 53.919 54.000 0.023 0.000 0.883 68 D CB 1.302 42.116 40.800 0.024 0.000 1.050 68 D HN 0.325 nan 8.370 nan 0.000 0.524 69 S N 1.142 116.844 115.700 0.005 0.000 2.399 69 S HA -0.150 4.320 4.470 0.000 0.000 0.231 69 S C 1.884 176.479 174.600 -0.008 0.000 1.022 69 S CA 1.403 59.599 58.200 -0.007 0.000 0.983 69 S CB 0.017 63.211 63.200 -0.010 0.000 0.803 69 S HN 0.658 nan 8.310 nan 0.000 0.480 70 S N 1.346 117.044 115.700 -0.004 0.000 2.423 70 S HA -0.049 4.421 4.470 0.000 0.000 0.231 70 S C 1.664 176.261 174.600 -0.004 0.000 1.014 70 S CA 1.001 59.198 58.200 -0.005 0.000 0.965 70 S CB -0.315 62.882 63.200 -0.004 0.000 0.785 70 S HN 0.586 nan 8.310 nan 0.000 0.495 71 S N 0.597 116.297 115.700 0.000 0.000 2.554 71 S HA 0.270 4.740 4.470 0.000 0.000 0.226 71 S C 0.441 175.042 174.600 0.001 0.000 0.980 71 S CA -0.107 58.095 58.200 0.003 0.000 0.939 71 S CB -0.628 62.578 63.200 0.009 0.000 0.832 71 S HN 0.357 nan 8.310 nan 0.000 0.486 72 N N 1.841 120.537 118.700 -0.007 0.000 2.727 72 N HA -0.179 4.561 4.740 0.000 0.000 0.249 72 N C -0.487 175.018 175.510 -0.008 0.000 1.048 72 N CA 0.912 53.950 53.050 -0.021 0.000 0.714 72 N CB -1.472 36.995 38.487 -0.034 0.000 0.959 72 N HN 0.859 nan 8.380 nan 0.000 0.544 73 S N -1.990 113.721 115.700 0.018 0.000 2.632 73 S HA 0.920 5.390 4.470 0.000 0.000 0.289 73 S C -0.332 174.320 174.600 0.087 0.000 1.115 73 S CA -0.374 57.858 58.200 0.052 0.000 0.889 73 S CB 2.415 65.656 63.200 0.068 0.000 1.116 73 S HN 0.543 nan 8.310 nan 0.000 0.486 74 A N 1.089 124.002 122.820 0.156 0.000 2.330 74 A HA 0.930 5.251 4.320 0.000 0.000 0.329 74 A C -0.066 177.771 177.584 0.422 0.000 1.135 74 A CA -0.618 51.582 52.037 0.271 0.000 0.817 74 A CB 1.328 20.498 19.000 0.283 0.000 1.269 74 A HN 1.773 nan 8.150 nan 0.000 0.469 75 S N 0.196 116.102 115.700 0.342 0.000 2.549 75 S HA 0.710 5.180 4.470 0.000 0.000 0.280 75 S C -1.216 173.212 174.600 -0.287 0.000 1.109 75 S CA -0.609 57.650 58.200 0.098 0.000 0.905 75 S CB 1.385 64.585 63.200 0.001 0.000 1.081 75 S HN 1.484 nan 8.310 nan 0.000 0.477 76 L N 1.727 122.470 121.223 -0.799 0.000 2.333 76 L HA 0.777 5.117 4.340 0.000 0.000 0.280 76 L C -0.830 175.702 176.870 -0.565 0.000 1.004 76 L CA 0.233 54.480 54.840 -0.988 0.000 0.820 76 L CB 1.958 42.975 42.059 -1.736 0.000 1.247 76 L HN 0.913 nan 8.230 nan 0.000 0.416 77 T N 6.351 120.669 114.554 -0.394 0.000 2.807 77 T HA 0.664 5.014 4.350 0.000 0.000 0.279 77 T C -0.466 174.015 174.700 -0.365 0.000 0.993 77 T CA -0.132 61.779 62.100 -0.316 0.000 0.970 77 T CB 1.018 69.758 68.868 -0.213 0.000 0.950 77 T HN 0.444 nan 8.240 nan 0.000 0.441 78 I N 3.056 123.374 120.570 -0.419 0.000 2.439 78 I HA 0.408 4.578 4.170 0.000 0.000 0.285 78 I C 0.436 176.327 176.117 -0.378 0.000 1.021 78 I CA -0.719 60.240 61.300 -0.568 0.000 1.091 78 I CB 1.792 39.352 38.000 -0.733 0.000 1.242 78 I HN 0.643 nan 8.210 nan 0.000 0.439 79 S N 3.446 118.951 115.700 -0.326 0.000 2.718 79 S HA 0.747 5.217 4.470 0.000 0.000 0.300 79 S C 0.836 175.319 174.600 -0.194 0.000 1.117 79 S CA -0.045 58.029 58.200 -0.210 0.000 1.002 79 S CB 1.669 64.776 63.200 -0.155 0.000 1.092 79 S HN 1.209 nan 8.310 nan 0.000 0.542 80 G N 0.546 109.268 108.800 -0.130 0.000 2.323 80 G HA2 -0.212 3.748 3.960 0.000 0.000 0.292 80 G HA3 -0.212 3.748 3.960 0.000 0.000 0.292 80 G C -0.033 174.805 174.900 -0.104 0.000 1.040 80 G CA 0.161 45.202 45.100 -0.098 0.000 0.942 80 G HN 0.866 nan 8.290 nan 0.000 0.506 81 L N -0.652 120.501 121.223 -0.117 0.000 2.640 81 L HA 0.051 4.391 4.340 0.000 0.000 0.280 81 L C 1.096 177.936 176.870 -0.051 0.000 1.229 81 L CA 1.004 55.782 54.840 -0.103 0.000 0.919 81 L CB 0.219 42.225 42.059 -0.088 0.000 1.168 81 L HN 0.303 nan 8.230 nan 0.000 0.496 82 K N 0.770 121.157 120.400 -0.023 0.000 2.221 82 K HA 0.262 4.582 4.320 0.000 0.000 0.243 82 K C 1.033 177.653 176.600 0.032 0.000 0.968 82 K CA -0.376 55.918 56.287 0.012 0.000 0.846 82 K CB 1.804 34.324 32.500 0.034 0.000 1.141 82 K HN 0.633 nan 8.250 nan 0.000 0.434 83 T N -2.131 112.442 114.554 0.032 0.000 2.929 83 T HA -0.154 4.196 4.350 0.000 0.000 0.271 83 T C 1.319 176.055 174.700 0.060 0.000 1.085 83 T CA 1.240 63.363 62.100 0.039 0.000 1.125 83 T CB -0.124 68.761 68.868 0.028 0.000 0.874 83 T HN 0.749 nan 8.240 nan 0.000 0.494 84 E N 1.278 121.521 120.200 0.072 0.000 2.482 84 E HA -0.107 4.244 4.350 0.000 0.000 0.196 84 E C 0.583 177.271 176.600 0.146 0.000 1.047 84 E CA 0.679 57.134 56.400 0.092 0.000 0.869 84 E CB -0.285 29.466 29.700 0.085 0.000 0.836 84 E HN 0.462 nan 8.360 nan 0.000 0.520 85 D N 1.625 122.128 120.400 0.171 0.000 2.355 85 D HA -0.055 4.586 4.640 0.000 0.000 0.218 85 D C 0.239 176.710 176.300 0.286 0.000 1.004 85 D CA 0.296 54.468 54.000 0.287 0.000 0.880 85 D CB -0.089 40.832 40.800 0.202 0.000 0.911 85 D HN 0.421 nan 8.370 nan 0.000 0.528 86 E N 0.853 121.151 120.200 0.164 0.000 2.406 86 E HA 0.288 4.638 4.350 0.000 0.000 0.258 86 E C -0.703 175.956 176.600 0.099 0.000 1.043 86 E CA -0.220 56.260 56.400 0.133 0.000 0.929 86 E CB 0.287 30.032 29.700 0.074 0.000 0.969 86 E HN 0.098 nan 8.360 nan 0.000 0.462 87 A N 4.624 127.501 122.820 0.095 0.000 2.522 87 A HA 0.275 4.595 4.320 0.000 0.000 0.291 87 A C -1.625 175.882 177.584 -0.128 0.000 1.039 87 A CA -0.958 51.022 52.037 -0.094 0.000 0.643 87 A CB 1.128 19.935 19.000 -0.322 0.000 1.310 87 A HN 0.624 nan 8.150 nan 0.000 0.436 88 D N 0.439 120.723 120.400 -0.193 0.000 2.210 88 D HA 0.545 5.185 4.640 0.000 0.000 0.249 88 D C -1.300 174.761 176.300 -0.399 0.000 1.078 88 D CA 0.910 54.792 54.000 -0.197 0.000 0.875 88 D CB 0.852 41.568 40.800 -0.141 0.000 1.175 88 D HN 0.361 nan 8.370 nan 0.000 0.440 89 Y N 1.124 121.345 120.300 -0.131 0.000 2.393 89 Y HA 0.340 4.890 4.550 0.000 0.000 0.341 89 Y C -0.473 175.393 175.900 -0.058 0.000 0.988 89 Y CA -0.800 57.345 58.100 0.074 0.000 1.078 89 Y CB 1.292 39.872 38.460 0.199 0.000 1.203 89 Y HN 0.239 nan 8.280 nan 0.000 0.453 90 Y N 1.392 122.030 120.300 0.564 0.000 2.376 90 Y HA 0.444 4.995 4.550 0.000 0.000 0.340 90 Y C -0.027 176.084 175.900 0.352 0.000 0.965 90 Y CA -1.014 57.367 58.100 0.467 0.000 1.078 90 Y CB 1.481 40.232 38.460 0.484 0.000 1.193 90 Y HN 0.655 nan 8.280 nan 0.000 0.452 91 c N 4.377 123.007 118.600 0.050 0.000 2.534 91 c HA 0.578 5.148 4.570 0.000 0.000 0.385 91 c C -0.477 173.467 174.090 -0.242 0.000 1.264 91 c CA -0.016 55.929 56.329 -0.639 0.000 2.342 91 c CB 0.475 42.428 42.510 -0.927 0.000 2.564 91 c HN 0.858 nan 8.230 nan 0.000 0.603 92 Q N 3.550 123.116 119.800 -0.389 0.000 2.320 92 Q HA 0.519 4.859 4.340 0.000 0.000 0.272 92 Q C -1.295 174.466 176.000 -0.398 0.000 1.023 92 Q CA -0.099 55.420 55.803 -0.473 0.000 0.855 92 Q CB 2.204 30.553 28.738 -0.650 0.000 1.367 92 Q HN 0.878 nan 8.270 nan 0.000 0.406 93 S N 1.940 117.416 115.700 -0.373 0.000 2.998 93 S HA 0.809 5.279 4.470 0.000 0.000 0.321 93 S C -1.862 172.499 174.600 -0.398 0.000 1.171 93 S CA -0.236 57.805 58.200 -0.265 0.000 0.882 93 S CB 0.959 64.188 63.200 0.048 0.000 1.301 93 S HN 0.491 nan 8.310 nan 0.000 0.629 94 Y N 1.304 121.721 120.300 0.194 0.000 2.477 94 Y HA 0.407 4.957 4.550 0.000 0.000 0.347 94 Y C -0.046 176.013 175.900 0.265 0.000 0.981 94 Y CA -0.967 57.217 58.100 0.140 0.000 1.033 94 Y CB 1.289 39.799 38.460 0.083 0.000 1.245 94 Y HN 0.810 nan 8.280 nan 0.000 0.455 95 D N -1.118 119.461 120.400 0.298 0.000 2.478 95 D HA 0.192 4.832 4.640 0.000 0.000 0.269 95 D C 1.025 177.414 176.300 0.147 0.000 1.232 95 D CA -0.156 54.022 54.000 0.297 0.000 1.059 95 D CB 0.492 41.337 40.800 0.075 0.000 1.104 95 D HN 0.406 nan 8.370 nan 0.000 0.566 96 S N -0.844 114.913 115.700 0.095 0.000 2.400 96 S HA -0.175 4.296 4.470 0.000 0.000 0.232 96 S C 1.580 176.140 174.600 -0.068 0.000 1.025 96 S CA 1.034 59.245 58.200 0.017 0.000 0.993 96 S CB -0.780 62.431 63.200 0.018 0.000 0.808 96 S HN 0.434 nan 8.310 nan 0.000 0.478 97 S N 1.706 117.302 115.700 -0.173 0.000 2.631 97 S HA 0.257 4.727 4.470 0.000 0.000 0.217 97 S C 0.343 174.687 174.600 -0.426 0.000 0.958 97 S CA 0.116 58.102 58.200 -0.357 0.000 0.920 97 S CB -0.525 62.315 63.200 -0.601 0.000 0.776 97 S HN 0.604 nan 8.310 nan 0.000 0.517 98 N N 0.655 119.241 118.700 -0.191 0.000 2.878 98 N HA -0.172 4.568 4.740 0.000 0.000 0.247 98 N C -0.597 174.994 175.510 0.134 0.000 1.021 98 N CA 0.583 53.607 53.050 -0.044 0.000 0.873 98 N CB -1.731 36.696 38.487 -0.102 0.000 1.128 98 N HN 0.680 nan 8.380 nan 0.000 0.571 99 H N -0.706 118.443 119.070 0.133 0.000 2.732 99 H HA 0.315 4.871 4.556 0.000 0.000 0.351 99 H C 0.302 175.688 175.328 0.097 0.000 1.090 99 H CA -0.744 55.362 56.048 0.098 0.000 1.431 99 H CB 0.791 30.565 29.762 0.020 0.000 1.447 99 H HN -0.143 nan 8.280 nan 0.000 0.582 100 V N 4.386 124.406 119.914 0.178 0.000 2.585 100 V HA 0.000 4.120 4.120 0.000 0.000 0.296 100 V C 0.123 176.127 176.094 -0.150 0.000 1.035 100 V CA -0.011 62.238 62.300 -0.084 0.000 1.084 100 V CB 0.826 32.609 31.823 -0.067 0.000 0.953 100 V HN 0.427 nan 8.190 nan 0.000 0.483 101 V N 5.996 125.729 119.914 -0.302 0.000 2.448 101 V HA 0.486 4.607 4.120 0.000 0.000 0.295 101 V C -0.505 175.414 176.094 -0.291 0.000 1.025 101 V CA -0.550 61.583 62.300 -0.277 0.000 0.859 101 V CB 1.599 33.121 31.823 -0.501 0.000 0.988 101 V HN 0.637 nan 8.190 nan 0.000 0.431 102 F N 2.127 122.012 119.950 -0.109 0.000 2.443 102 F HA 0.702 5.229 4.527 0.000 0.000 0.335 102 F C 1.141 176.951 175.800 0.016 0.000 1.104 102 F CA -0.094 57.876 58.000 -0.050 0.000 1.013 102 F CB 1.755 40.697 39.000 -0.096 0.000 1.136 102 F HN 0.630 nan 8.300 nan 0.000 0.470 103 G N 1.020 109.980 108.800 0.267 0.000 2.684 103 G HA2 0.325 4.286 3.960 0.000 0.000 0.255 103 G HA3 0.325 4.286 3.960 0.000 0.000 0.255 103 G C 0.961 176.069 174.900 0.347 0.000 1.219 103 G CA -0.170 45.075 45.100 0.242 0.000 0.901 103 G HN 0.923 nan 8.290 nan 0.000 0.548 104 G N -1.475 107.477 108.800 0.253 0.000 2.880 104 G HA2 0.506 4.466 3.960 0.000 0.000 0.209 104 G HA3 0.506 4.466 3.960 0.000 0.000 0.209 104 G C 0.911 175.974 174.900 0.272 0.000 1.157 104 G CA 0.868 46.115 45.100 0.246 0.000 0.779 104 G HN 1.950 nan 8.290 nan 0.000 0.539 105 G N -1.570 107.334 108.800 0.174 0.000 2.712 105 G HA2 0.176 4.136 3.960 0.000 0.000 0.686 105 G HA3 0.176 4.136 3.960 0.000 0.000 0.686 105 G C -0.648 174.197 174.900 -0.092 0.000 1.181 105 G CA -0.385 44.544 45.100 -0.286 0.000 0.762 105 G HN 0.600 nan 8.290 nan 0.000 0.641 106 T N 1.597 116.094 114.554 -0.096 0.000 2.879 106 T HA 0.550 4.900 4.350 0.000 0.000 0.290 106 T C -0.036 174.697 174.700 0.055 0.000 0.993 106 T CA -0.604 61.526 62.100 0.049 0.000 0.975 106 T CB 1.720 70.675 68.868 0.146 0.000 0.981 106 T HN 0.766 nan 8.240 nan 0.000 0.439 107 K N 3.043 123.468 120.400 0.041 0.000 2.234 107 K HA 0.541 4.861 4.320 0.000 0.000 0.282 107 K C -1.009 175.640 176.600 0.082 0.000 1.039 107 K CA -0.932 55.387 56.287 0.054 0.000 0.928 107 K CB 0.392 32.906 32.500 0.023 0.000 1.039 107 K HN 0.382 nan 8.250 nan 0.000 0.470 108 L N 4.229 125.542 121.223 0.149 0.000 2.280 108 L HA 0.496 4.836 4.340 0.000 0.000 0.287 108 L C -1.067 175.855 176.870 0.087 0.000 1.023 108 L CA 0.223 55.134 54.840 0.119 0.000 0.819 108 L CB 1.438 43.616 42.059 0.199 0.000 1.212 108 L HN 0.701 nan 8.230 nan 0.000 0.420 109 T N 4.767 119.341 114.554 0.034 0.000 2.767 109 T HA 0.456 4.806 4.350 0.000 0.000 0.284 109 T C -0.284 174.423 174.700 0.013 0.000 0.973 109 T CA -0.395 61.719 62.100 0.022 0.000 0.996 109 T CB 1.249 70.119 68.868 0.003 0.000 0.927 109 T HN 0.350 nan 8.240 nan 0.000 0.456 110 V N 5.913 125.839 119.914 0.020 0.000 2.372 110 V HA 0.221 4.341 4.120 0.000 0.000 0.261 110 V C 0.770 176.866 176.094 0.002 0.000 1.055 110 V CA -0.594 61.711 62.300 0.008 0.000 0.930 110 V CB -0.392 31.441 31.823 0.017 0.000 1.031 110 V HN 0.750 nan 8.190 nan 0.000 0.479 111 L N 0.000 121.219 121.223 -0.007 0.000 2.949 111 L HA 0.000 4.340 4.340 0.000 0.000 0.249 111 L CA 0.000 54.836 54.840 -0.007 0.000 0.813 111 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 111 L HN 0.000 nan 8.230 nan 0.000 0.502