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 2y0s_1_M DATA FIRST_RESID 1 DATA SEQUENCE MEIKILKSES NYLELEIEGE DHTLGNLIAG TLRKISGVSF ASYYQPHPLT DATA SEQUENCE DKIIVKILTD GSIAPKDALL KAIETVRVMA SHYIDEIKGL T 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 0.000 176.288 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 E N 1.805 121.993 120.200 -0.019 0.000 2.216 2 E HA 0.659 5.009 4.350 -0.000 0.000 0.279 2 E C -0.733 175.856 176.600 -0.019 0.000 0.997 2 E CA -0.555 55.835 56.400 -0.017 0.000 0.817 2 E CB 2.634 32.326 29.700 -0.013 0.000 1.096 2 E HN 0.570 nan 8.360 nan 0.000 0.393 3 I N 2.670 123.230 120.570 -0.017 0.000 2.437 3 I HA 0.165 4.335 4.170 -0.000 0.000 0.298 3 I C 0.303 176.413 176.117 -0.012 0.000 0.984 3 I CA -0.315 60.975 61.300 -0.018 0.000 1.214 3 I CB 0.799 38.787 38.000 -0.020 0.000 1.365 3 I HN -0.009 nan 8.210 nan 0.000 0.469 4 K N 6.684 127.078 120.400 -0.010 0.000 2.378 4 K HA 0.552 4.872 4.320 -0.000 0.000 0.252 4 K C -0.801 175.800 176.600 0.002 0.000 0.931 4 K CA -0.645 55.641 56.287 -0.003 0.000 0.794 4 K CB 2.342 34.842 32.500 -0.001 0.000 1.181 4 K HN 0.559 nan 8.250 nan 0.000 0.425 5 I N 1.932 122.506 120.570 0.006 0.000 2.322 5 I HA 0.166 4.336 4.170 -0.000 0.000 0.292 5 I C 0.822 176.954 176.117 0.025 0.000 1.060 5 I CA -0.427 60.881 61.300 0.013 0.000 1.309 5 I CB 0.280 38.288 38.000 0.012 0.000 1.415 5 I HN 0.409 nan 8.210 nan 0.000 0.492 6 L N 4.688 125.933 121.223 0.036 0.000 2.130 6 L HA 0.239 4.579 4.340 -0.000 0.000 0.200 6 L C 0.949 177.860 176.870 0.068 0.000 1.075 6 L CA 0.970 55.842 54.840 0.053 0.000 0.768 6 L CB -0.075 42.025 42.059 0.068 0.000 0.933 6 L HN 0.679 nan 8.230 nan 0.000 0.451 7 K N -0.475 119.977 120.400 0.088 0.000 2.606 7 K HA 0.202 4.522 4.320 -0.000 0.000 0.259 7 K C -1.396 175.286 176.600 0.136 0.000 1.001 7 K CA -0.088 56.266 56.287 0.111 0.000 0.881 7 K CB 1.791 34.375 32.500 0.141 0.000 1.288 7 K HN -0.208 nan 8.250 nan 0.000 0.452 8 S N 3.369 119.130 115.700 0.102 0.000 2.577 8 S HA 0.243 4.713 4.470 -0.000 0.000 0.294 8 S C -1.264 173.400 174.600 0.108 0.000 1.161 8 S CA -0.495 57.765 58.200 0.100 0.000 1.143 8 S CB 0.757 63.989 63.200 0.053 0.000 0.991 8 S HN 0.593 nan 8.310 nan 0.000 0.475 9 E N 3.556 123.853 120.200 0.163 0.000 2.073 9 E HA 0.598 4.947 4.350 -0.000 0.000 0.269 9 E C 0.703 177.373 176.600 0.116 0.000 0.917 9 E CA -0.041 56.431 56.400 0.119 0.000 0.757 9 E CB 0.604 30.362 29.700 0.096 0.000 1.111 9 E HN 0.617 nan 8.360 nan 0.000 0.410 10 S N 4.028 119.773 115.700 0.074 0.000 4.159 10 S HA -0.316 4.153 4.470 -0.000 0.000 0.538 10 S C 0.807 175.452 174.600 0.076 0.000 1.856 10 S CA 1.714 59.952 58.200 0.064 0.000 4.240 10 S CB -1.032 62.202 63.200 0.058 0.000 0.335 10 S HN 0.773 nan 8.310 nan 0.000 0.455 11 N N 0.426 119.187 118.700 0.103 0.000 2.200 11 N HA 0.303 5.042 4.740 -0.000 0.000 0.224 11 N C -0.710 174.884 175.510 0.140 0.000 1.179 11 N CA 0.096 53.205 53.050 0.097 0.000 0.877 11 N CB 0.687 39.222 38.487 0.082 0.000 1.072 11 N HN 0.530 nan 8.380 nan 0.000 0.519 12 Y N 0.879 121.198 120.300 0.033 0.000 2.420 12 Y HA 0.564 5.114 4.550 -0.000 0.000 0.334 12 Y C -0.965 174.955 175.900 0.033 0.000 1.094 12 Y CA -0.996 57.129 58.100 0.042 0.000 1.126 12 Y CB 1.131 39.623 38.460 0.054 0.000 1.217 12 Y HN -0.108 nan 8.280 nan 0.000 0.462 13 L N 4.633 125.594 121.223 -0.436 0.000 2.436 13 L HA 0.476 4.816 4.340 -0.000 0.000 0.268 13 L C -1.566 175.094 176.870 -0.351 0.000 0.974 13 L CA -0.496 54.198 54.840 -0.243 0.000 0.826 13 L CB 2.134 44.095 42.059 -0.163 0.000 1.291 13 L HN 0.714 nan 8.230 nan 0.000 0.406 14 E N 3.698 123.850 120.200 -0.080 0.000 2.795 14 E HA 0.416 4.765 4.350 -0.000 0.000 0.226 14 E C -1.612 174.997 176.600 0.016 0.000 1.088 14 E CA -0.309 56.097 56.400 0.009 0.000 0.812 14 E CB 0.586 30.396 29.700 0.183 0.000 1.328 14 E HN 0.547 nan 8.360 nan 0.000 0.410 15 L N 2.094 123.305 121.223 -0.020 0.000 2.379 15 L HA 0.498 4.837 4.340 -0.000 0.000 0.269 15 L C -0.475 176.390 176.870 -0.008 0.000 1.084 15 L CA -0.043 54.788 54.840 -0.015 0.000 0.802 15 L CB 1.389 43.427 42.059 -0.035 0.000 1.175 15 L HN 0.452 nan 8.230 nan 0.000 0.448 16 E N 4.616 124.808 120.200 -0.014 0.000 2.460 16 E HA 0.302 4.652 4.350 -0.000 0.000 0.249 16 E C -1.477 175.103 176.600 -0.032 0.000 0.962 16 E CA -0.391 55.995 56.400 -0.024 0.000 0.787 16 E CB 0.707 30.398 29.700 -0.015 0.000 1.341 16 E HN 0.560 nan 8.360 nan 0.000 0.407 17 I N 3.583 124.128 120.570 -0.043 0.000 2.325 17 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 17 I C 0.545 176.635 176.117 -0.045 0.000 1.019 17 I CA -0.177 61.097 61.300 -0.043 0.000 1.302 17 I CB 1.125 39.094 38.000 -0.052 0.000 1.401 17 I HN 0.518 nan 8.210 nan 0.000 0.485 18 E N 6.238 126.417 120.200 -0.035 0.000 2.360 18 E HA 0.422 4.771 4.350 -0.000 0.000 0.253 18 E C 0.554 177.137 176.600 -0.028 0.000 1.189 18 E CA -0.251 56.130 56.400 -0.032 0.000 1.252 18 E CB 0.087 29.772 29.700 -0.025 0.000 1.408 18 E HN 0.945 nan 8.360 nan 0.000 0.464 19 G N 2.635 111.416 108.800 -0.032 0.000 4.755 19 G HA2 -0.013 3.946 3.960 -0.000 0.000 0.220 19 G HA3 -0.013 3.946 3.960 -0.000 0.000 0.220 19 G C -0.658 174.224 174.900 -0.030 0.000 0.675 19 G CA -0.516 44.568 45.100 -0.026 0.000 1.040 19 G HN 0.253 nan 8.290 nan 0.000 0.727 20 E N 0.842 121.018 120.200 -0.040 0.000 2.413 20 E HA 0.399 4.749 4.350 -0.000 0.000 0.277 20 E C -1.095 175.470 176.600 -0.059 0.000 0.958 20 E CA -0.578 55.792 56.400 -0.049 0.000 0.779 20 E CB 2.306 31.966 29.700 -0.067 0.000 1.278 20 E HN 0.295 nan 8.360 nan 0.000 0.456 21 D N -0.679 119.688 120.400 -0.055 0.000 2.855 21 D HA 0.191 4.830 4.640 -0.000 0.000 0.231 21 D C 0.876 177.109 176.300 -0.112 0.000 1.225 21 D CA -0.385 53.581 54.000 -0.057 0.000 1.074 21 D CB 0.187 41.031 40.800 0.074 0.000 1.235 21 D HN 0.426 nan 8.370 nan 0.000 0.635 22 H N -0.216 118.852 119.070 -0.004 0.000 2.489 22 H HA -0.036 4.520 4.556 -0.000 0.000 0.293 22 H C 1.651 176.898 175.328 -0.135 0.000 1.066 22 H CA 1.604 57.630 56.048 -0.037 0.000 1.305 22 H CB -0.049 29.764 29.762 0.085 0.000 1.386 22 H HN 0.386 nan 8.280 nan 0.000 0.551 23 T N 1.423 115.991 114.554 0.023 0.000 2.708 23 T HA -0.129 4.220 4.350 -0.000 0.000 0.266 23 T C 2.139 176.778 174.700 -0.102 0.000 1.037 23 T CA 1.022 63.103 62.100 -0.032 0.000 1.146 23 T CB -0.240 68.614 68.868 -0.023 0.000 0.865 23 T HN 0.104 nan 8.240 nan 0.000 0.435 24 L N 0.974 122.116 121.223 -0.136 0.000 2.202 24 L HA 0.386 4.725 4.340 -0.000 0.000 0.205 24 L C 2.569 179.269 176.870 -0.283 0.000 1.083 24 L CA 1.472 56.212 54.840 -0.165 0.000 0.790 24 L CB -1.223 40.759 42.059 -0.128 0.000 0.942 24 L HN 0.279 nan 8.230 nan 0.000 0.452 25 G N -0.449 108.078 108.800 -0.456 0.000 2.446 25 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.217 25 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.217 25 G C 1.516 175.754 174.900 -1.102 0.000 1.168 25 G CA 0.901 45.438 45.100 -0.938 0.000 0.771 25 G HN 0.507 nan 8.290 nan 0.000 0.551 26 N N -0.183 118.045 118.700 -0.787 0.000 2.416 26 N HA -0.002 4.738 4.740 -0.000 0.000 0.177 26 N C 2.105 177.520 175.510 -0.158 0.000 1.036 26 N CA 0.324 53.184 53.050 -0.316 0.000 0.901 26 N CB 0.068 38.538 38.487 -0.028 0.000 0.976 26 N HN 0.253 nan 8.380 nan 0.000 0.444 27 L N 1.323 122.441 121.223 -0.174 0.000 2.072 27 L HA 0.051 4.391 4.340 -0.000 0.000 0.205 27 L C 2.019 178.829 176.870 -0.101 0.000 1.079 27 L CA 1.205 55.977 54.840 -0.112 0.000 0.752 27 L CB -0.305 41.690 42.059 -0.108 0.000 0.906 27 L HN 0.112 nan 8.230 nan 0.000 0.436 28 I N -0.794 119.698 120.570 -0.130 0.000 2.277 28 I HA -0.163 4.007 4.170 -0.000 0.000 0.243 28 I C 2.492 178.561 176.117 -0.079 0.000 1.094 28 I CA 1.001 62.241 61.300 -0.100 0.000 1.393 28 I CB -0.749 37.186 38.000 -0.109 0.000 1.078 28 I HN 0.269 nan 8.210 nan 0.000 0.417 29 A N 1.058 123.828 122.820 -0.082 0.000 2.019 29 A HA -0.081 4.238 4.320 -0.000 0.000 0.219 29 A C 2.337 179.920 177.584 -0.001 0.000 1.164 29 A CA 1.782 53.810 52.037 -0.014 0.000 0.644 29 A CB -1.150 17.924 19.000 0.122 0.000 0.805 29 A HN 0.485 nan 8.150 nan 0.000 0.449 30 G N -1.465 107.332 108.800 -0.004 0.000 2.464 30 G HA2 0.076 4.036 3.960 -0.000 0.000 0.217 30 G HA3 0.076 4.036 3.960 -0.000 0.000 0.217 30 G C 0.950 175.845 174.900 -0.008 0.000 1.138 30 G CA 1.250 46.355 45.100 0.008 0.000 0.793 30 G HN 0.431 nan 8.290 nan 0.000 0.539 31 T N 0.923 115.463 114.554 -0.024 0.000 3.242 31 T HA 0.499 4.849 4.350 -0.000 0.000 0.253 31 T C 1.040 175.722 174.700 -0.029 0.000 0.946 31 T CA -0.162 61.924 62.100 -0.024 0.000 0.944 31 T CB 0.279 69.131 68.868 -0.028 0.000 1.122 31 T HN 0.106 nan 8.240 nan 0.000 0.546 32 L N -0.733 120.471 121.223 -0.031 0.000 2.885 32 L HA 0.303 4.642 4.340 -0.000 0.000 0.251 32 L C 2.375 179.226 176.870 -0.031 0.000 1.071 32 L CA -0.123 54.693 54.840 -0.040 0.000 0.956 32 L CB 0.315 42.337 42.059 -0.063 0.000 1.483 32 L HN 0.067 nan 8.230 nan 0.000 0.525 33 R N 0.907 121.392 120.500 -0.025 0.000 2.127 33 R HA -0.171 4.169 4.340 -0.000 0.000 0.238 33 R C 1.781 178.086 176.300 0.008 0.000 1.134 33 R CA 1.311 57.409 56.100 -0.004 0.000 0.975 33 R CB -0.199 30.107 30.300 0.010 0.000 0.865 33 R HN 0.330 nan 8.270 nan 0.000 0.447 34 K N 0.400 120.802 120.400 0.003 0.000 2.167 34 K HA 0.039 4.359 4.320 -0.000 0.000 0.203 34 K C 0.768 177.371 176.600 0.005 0.000 1.052 34 K CA 0.510 56.801 56.287 0.006 0.000 0.956 34 K CB 0.032 32.533 32.500 0.003 0.000 0.735 34 K HN 0.097 nan 8.250 nan 0.000 0.451 35 I N 2.279 122.849 120.570 -0.001 0.000 2.618 35 I HA -0.063 4.107 4.170 -0.000 0.000 0.284 35 I C 0.076 176.196 176.117 0.005 0.000 1.146 35 I CA -0.091 61.209 61.300 -0.001 0.000 1.425 35 I CB 0.938 38.934 38.000 -0.007 0.000 1.383 35 I HN -0.010 nan 8.210 nan 0.000 0.562 36 S N 4.782 120.486 115.700 0.007 0.000 2.525 36 S HA 0.338 4.808 4.470 -0.000 0.000 0.285 36 S C 1.034 175.640 174.600 0.012 0.000 1.283 36 S CA 0.479 58.686 58.200 0.011 0.000 1.072 36 S CB 0.864 64.070 63.200 0.009 0.000 0.867 36 S HN 1.096 nan 8.310 nan 0.000 0.492 37 G N 2.232 111.043 108.800 0.018 0.000 2.493 37 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.206 37 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.206 37 G C -0.004 174.913 174.900 0.028 0.000 1.109 37 G CA -0.325 44.787 45.100 0.021 0.000 0.689 37 G HN 0.740 nan 8.290 nan 0.000 0.516 38 V N 2.866 122.793 119.914 0.021 0.000 2.421 38 V HA 0.478 4.598 4.120 -0.000 0.000 0.271 38 V C 1.574 177.697 176.094 0.047 0.000 1.031 38 V CA 1.234 63.548 62.300 0.023 0.000 1.032 38 V CB 0.971 32.792 31.823 -0.004 0.000 1.009 38 V HN 0.576 nan 8.190 nan 0.000 0.477 39 S N 4.817 120.567 115.700 0.083 0.000 2.317 39 S HA 0.053 4.523 4.470 -0.000 0.000 0.212 39 S C 0.561 175.273 174.600 0.187 0.000 1.030 39 S CA 0.558 58.831 58.200 0.121 0.000 0.970 39 S CB 0.002 63.282 63.200 0.134 0.000 0.928 39 S HN 0.627 nan 8.310 nan 0.000 0.451 40 F N 2.280 122.258 119.950 0.046 0.000 2.366 40 F HA 0.727 5.254 4.527 -0.000 0.000 0.366 40 F C -0.548 175.277 175.800 0.041 0.000 1.096 40 F CA -1.222 56.808 58.000 0.051 0.000 1.060 40 F CB 0.818 39.862 39.000 0.074 0.000 1.282 40 F HN 0.207 nan 8.300 nan 0.000 0.450 41 A N 4.746 127.325 122.820 -0.403 0.000 2.319 41 A HA 0.793 5.113 4.320 -0.000 0.000 0.310 41 A C -0.812 176.528 177.584 -0.406 0.000 1.152 41 A CA 0.083 51.867 52.037 -0.421 0.000 0.783 41 A CB 0.817 19.709 19.000 -0.180 0.000 1.184 41 A HN 0.994 nan 8.150 nan 0.000 0.474 42 S N 1.210 116.648 115.700 -0.437 0.000 2.688 42 S HA 0.882 5.351 4.470 -0.000 0.000 0.275 42 S C -0.861 173.748 174.600 0.015 0.000 1.175 42 S CA -0.492 57.600 58.200 -0.179 0.000 0.818 42 S CB 1.170 64.237 63.200 -0.222 0.000 1.157 42 S HN 1.859 nan 8.310 nan 0.000 0.482 43 Y N -0.789 119.502 120.300 -0.016 0.000 2.644 43 Y HA 0.898 5.448 4.550 -0.000 0.000 0.338 43 Y C -1.297 174.728 175.900 0.209 0.000 1.119 43 Y CA -1.419 56.721 58.100 0.066 0.000 1.060 43 Y CB 0.830 39.283 38.460 -0.011 0.000 1.294 43 Y HN 1.292 nan 8.280 nan 0.000 0.472 44 Y N -0.512 119.543 120.300 -0.407 0.000 2.779 44 Y HA 0.502 5.052 4.550 -0.000 0.000 0.340 44 Y C -2.108 173.698 175.900 -0.156 0.000 1.252 44 Y CA -1.585 56.197 58.100 -0.530 0.000 1.072 44 Y CB 1.292 39.577 38.460 -0.292 0.000 1.343 44 Y HN 0.897 nan 8.280 nan 0.000 0.450 45 Q N 3.452 123.054 119.800 -0.330 0.000 2.333 45 Q HA 0.450 4.790 4.340 -0.000 0.000 0.265 45 Q C -2.028 173.807 176.000 -0.275 0.000 0.989 45 Q CA -2.265 53.347 55.803 -0.318 0.000 0.842 45 Q CB 2.007 30.651 28.738 -0.157 0.000 1.262 45 Q HN 0.573 nan 8.270 nan 0.000 0.451 46 P HA -0.158 nan 4.420 nan 0.000 0.216 46 P C -0.290 177.046 177.300 0.060 0.000 1.153 46 P CA 1.386 64.421 63.100 -0.107 0.000 0.858 46 P CB 0.278 31.928 31.700 -0.083 0.000 0.789 47 H N -2.887 116.163 119.070 -0.033 0.000 3.123 47 H HA 0.199 4.755 4.556 -0.000 0.000 0.346 47 H C -2.303 173.029 175.328 0.008 0.000 1.138 47 H CA -1.437 54.613 56.048 0.004 0.000 1.273 47 H CB 1.733 31.498 29.762 0.005 0.000 1.926 47 H HN -0.314 nan 8.280 nan 0.000 0.524 48 P HA -0.068 nan 4.420 nan 0.000 0.218 48 P C 1.611 179.032 177.300 0.201 0.000 1.148 48 P CA 1.014 64.248 63.100 0.224 0.000 0.822 48 P CB 0.487 32.286 31.700 0.166 0.000 0.784 49 L N -1.686 119.679 121.223 0.236 0.000 2.162 49 L HA 0.013 4.353 4.340 -0.000 0.000 0.205 49 L C 1.122 177.983 176.870 -0.015 0.000 1.086 49 L CA 0.954 55.812 54.840 0.030 0.000 0.778 49 L CB -0.976 41.016 42.059 -0.111 0.000 0.928 49 L HN 0.030 nan 8.230 nan 0.000 0.446 50 T N -3.533 111.003 114.554 -0.031 0.000 2.767 50 T HA 0.180 4.530 4.350 -0.000 0.000 0.288 50 T C -0.295 174.405 174.700 0.000 0.000 0.963 50 T CA -0.714 61.369 62.100 -0.028 0.000 1.019 50 T CB 1.452 70.289 68.868 -0.051 0.000 0.923 50 T HN -0.090 nan 8.240 nan 0.000 0.468 51 D N 2.599 122.995 120.400 -0.006 0.000 2.608 51 D HA 0.265 4.905 4.640 -0.000 0.000 0.224 51 D C -0.268 176.017 176.300 -0.026 0.000 1.123 51 D CA -0.094 53.901 54.000 -0.007 0.000 1.030 51 D CB -0.101 40.697 40.800 -0.003 0.000 1.093 51 D HN 0.470 nan 8.370 nan 0.000 0.497 52 K N 1.351 121.727 120.400 -0.040 0.000 2.385 52 K HA 0.648 4.967 4.320 -0.000 0.000 0.248 52 K C -0.598 175.942 176.600 -0.100 0.000 0.955 52 K CA -0.963 55.287 56.287 -0.062 0.000 0.816 52 K CB 2.089 34.553 32.500 -0.060 0.000 1.250 52 K HN 0.272 nan 8.250 nan 0.000 0.434 53 I N -1.429 119.079 120.570 -0.103 0.000 2.828 53 I HA 0.616 4.785 4.170 -0.000 0.000 0.302 53 I C -1.115 174.934 176.117 -0.114 0.000 1.101 53 I CA -1.052 60.175 61.300 -0.121 0.000 1.031 53 I CB 1.890 39.860 38.000 -0.050 0.000 1.231 53 I HN 0.439 nan 8.210 nan 0.000 0.427 54 I N 5.043 125.524 120.570 -0.147 0.000 2.447 54 I HA 0.402 4.572 4.170 -0.000 0.000 0.287 54 I C -0.304 175.863 176.117 0.085 0.000 1.023 54 I CA -1.081 60.184 61.300 -0.057 0.000 1.083 54 I CB 2.093 40.038 38.000 -0.092 0.000 1.245 54 I HN 0.517 nan 8.210 nan 0.000 0.434 55 V N 3.111 123.059 119.914 0.057 0.000 2.567 55 V HA 0.520 4.640 4.120 -0.000 0.000 0.289 55 V C -0.208 175.877 176.094 -0.015 0.000 1.049 55 V CA -0.672 61.658 62.300 0.051 0.000 0.969 55 V CB 1.169 32.984 31.823 -0.013 0.000 0.995 55 V HN 0.654 nan 8.190 nan 0.000 0.471 56 K N 4.640 124.995 120.400 -0.075 0.000 2.464 56 K HA 0.629 4.948 4.320 -0.000 0.000 0.252 56 K C -1.352 175.015 176.600 -0.389 0.000 1.000 56 K CA -0.362 55.800 56.287 -0.208 0.000 0.951 56 K CB 1.509 33.958 32.500 -0.086 0.000 1.183 56 K HN 0.636 nan 8.250 nan 0.000 0.445 57 I N 3.308 123.596 120.570 -0.471 0.000 2.392 57 I HA 0.317 4.487 4.170 -0.000 0.000 0.295 57 I C -0.921 174.929 176.117 -0.445 0.000 0.985 57 I CA -0.828 60.245 61.300 -0.378 0.000 1.221 57 I CB 1.298 39.154 38.000 -0.241 0.000 1.366 57 I HN 0.341 nan 8.210 nan 0.000 0.467 58 L N 6.157 127.312 121.223 -0.113 0.000 2.491 58 L HA 0.594 4.934 4.340 -0.000 0.000 0.267 58 L C -0.570 176.373 176.870 0.122 0.000 0.971 58 L CA 0.101 55.035 54.840 0.156 0.000 0.857 58 L CB 1.730 44.095 42.059 0.509 0.000 1.226 58 L HN 0.648 nan 8.230 nan 0.000 0.408 59 T N 0.949 115.560 114.554 0.095 0.000 2.912 59 T HA 0.411 4.760 4.350 -0.000 0.000 0.288 59 T C 0.559 175.303 174.700 0.073 0.000 1.030 59 T CA -0.018 62.122 62.100 0.066 0.000 1.020 59 T CB 1.157 70.044 68.868 0.032 0.000 1.056 59 T HN 0.731 nan 8.240 nan 0.000 0.480 60 D N 1.278 121.712 120.400 0.057 0.000 2.317 60 D HA 0.211 4.850 4.640 -0.000 0.000 0.211 60 D C 1.430 177.754 176.300 0.039 0.000 0.966 60 D CA 1.121 55.151 54.000 0.050 0.000 0.876 60 D CB -0.137 40.688 40.800 0.041 0.000 0.927 60 D HN 0.925 nan 8.370 nan 0.000 0.519 61 G N -0.870 107.951 108.800 0.035 0.000 2.551 61 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.186 61 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.186 61 G C 1.326 176.239 174.900 0.021 0.000 1.002 61 G CA 0.333 45.450 45.100 0.028 0.000 0.723 61 G HN 0.247 nan 8.290 nan 0.000 0.481 62 S N 0.227 115.938 115.700 0.019 0.000 2.351 62 S HA 0.143 4.613 4.470 -0.000 0.000 0.220 62 S C 1.137 175.743 174.600 0.011 0.000 1.035 62 S CA 1.131 59.339 58.200 0.014 0.000 1.031 62 S CB -0.057 63.151 63.200 0.014 0.000 0.928 62 S HN 0.508 nan 8.310 nan 0.000 0.433 63 I N 0.773 121.349 120.570 0.010 0.000 2.525 63 I HA 0.472 4.642 4.170 -0.000 0.000 0.301 63 I C 0.167 176.288 176.117 0.007 0.000 0.992 63 I CA -0.990 60.314 61.300 0.006 0.000 1.162 63 I CB 1.454 39.454 38.000 0.000 0.000 1.332 63 I HN 0.149 nan 8.210 nan 0.000 0.458 64 A N 7.445 130.268 122.820 0.005 0.000 2.445 64 A HA 0.285 4.605 4.320 -0.000 0.000 0.242 64 A C -1.464 176.119 177.584 -0.003 0.000 1.075 64 A CA -0.956 51.085 52.037 0.006 0.000 0.777 64 A CB -0.310 18.693 19.000 0.005 0.000 1.013 64 A HN 0.619 nan 8.150 nan 0.000 0.493 65 P HA -0.190 nan 4.420 nan 0.000 0.216 65 P C 0.874 178.153 177.300 -0.035 0.000 1.150 65 P CA 1.557 64.640 63.100 -0.029 0.000 0.837 65 P CB 0.118 31.796 31.700 -0.036 0.000 0.786 66 K N -0.450 119.937 120.400 -0.021 0.000 2.062 66 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 66 K C 1.916 178.504 176.600 -0.020 0.000 1.051 66 K CA 1.235 57.509 56.287 -0.021 0.000 0.941 66 K CB -0.394 32.100 32.500 -0.011 0.000 0.719 66 K HN 0.084 nan 8.250 nan 0.000 0.440 67 D N 0.740 121.132 120.400 -0.014 0.000 2.183 67 D HA -0.056 4.584 4.640 -0.000 0.000 0.203 67 D C 1.806 178.096 176.300 -0.016 0.000 0.969 67 D CA 0.870 54.862 54.000 -0.012 0.000 0.842 67 D CB 0.074 40.870 40.800 -0.007 0.000 0.957 67 D HN 0.183 nan 8.370 nan 0.000 0.484 68 A N 0.875 123.684 122.820 -0.019 0.000 1.969 68 A HA -0.111 4.208 4.320 -0.000 0.000 0.218 68 A C 2.110 179.676 177.584 -0.030 0.000 1.169 68 A CA 0.723 52.746 52.037 -0.022 0.000 0.635 68 A CB -0.402 18.583 19.000 -0.024 0.000 0.810 68 A HN 0.246 nan 8.150 nan 0.000 0.445 69 L N -0.881 120.320 121.223 -0.037 0.000 2.072 69 L HA 0.004 4.344 4.340 -0.000 0.000 0.205 69 L C 2.004 178.853 176.870 -0.034 0.000 1.079 69 L CA 1.617 56.431 54.840 -0.043 0.000 0.752 69 L CB -0.683 41.346 42.059 -0.050 0.000 0.906 69 L HN 0.212 nan 8.230 nan 0.000 0.436 70 L N -0.207 121.000 121.223 -0.027 0.000 2.083 70 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 70 L C 2.509 179.367 176.870 -0.020 0.000 1.083 70 L CA 1.621 56.448 54.840 -0.022 0.000 0.752 70 L CB -0.791 41.258 42.059 -0.017 0.000 0.899 70 L HN 0.196 nan 8.230 nan 0.000 0.433 71 K N -0.709 119.680 120.400 -0.018 0.000 2.097 71 K HA -0.002 4.318 4.320 -0.000 0.000 0.205 71 K C 2.148 178.737 176.600 -0.018 0.000 1.050 71 K CA 1.158 57.436 56.287 -0.015 0.000 0.938 71 K CB -0.503 31.989 32.500 -0.013 0.000 0.718 71 K HN 0.282 nan 8.250 nan 0.000 0.442 72 A N 0.901 123.707 122.820 -0.023 0.000 1.902 72 A HA -0.134 4.185 4.320 -0.000 0.000 0.217 72 A C 1.863 179.431 177.584 -0.027 0.000 1.181 72 A CA 1.271 53.293 52.037 -0.026 0.000 0.623 72 A CB -0.508 18.471 19.000 -0.035 0.000 0.818 72 A HN 0.130 nan 8.150 nan 0.000 0.443 73 I N 0.049 120.602 120.570 -0.028 0.000 2.286 73 I HA -0.161 4.009 4.170 -0.000 0.000 0.248 73 I C 2.355 178.460 176.117 -0.019 0.000 1.115 73 I CA 1.249 62.532 61.300 -0.028 0.000 1.392 73 I CB -1.462 36.521 38.000 -0.028 0.000 1.065 73 I HN 0.352 nan 8.210 nan 0.000 0.418 74 E N 0.902 121.093 120.200 -0.015 0.000 2.150 74 E HA -0.145 4.204 4.350 -0.000 0.000 0.193 74 E C 2.068 178.664 176.600 -0.006 0.000 0.985 74 E CA 1.392 57.786 56.400 -0.009 0.000 0.814 74 E CB 0.057 29.753 29.700 -0.008 0.000 0.752 74 E HN 0.446 nan 8.360 nan 0.000 0.466 75 T N 0.374 114.923 114.554 -0.009 0.000 2.788 75 T HA -0.094 4.255 4.350 -0.000 0.000 0.268 75 T C 2.055 176.753 174.700 -0.004 0.000 1.044 75 T CA 1.171 63.267 62.100 -0.006 0.000 1.139 75 T CB -0.136 68.727 68.868 -0.010 0.000 0.867 75 T HN -0.006 nan 8.240 nan 0.000 0.454 76 V N 1.323 121.229 119.914 -0.013 0.000 2.323 76 V HA -0.105 4.015 4.120 -0.000 0.000 0.244 76 V C 2.612 178.704 176.094 -0.004 0.000 1.041 76 V CA 1.596 63.886 62.300 -0.017 0.000 1.025 76 V CB -0.574 31.230 31.823 -0.032 0.000 0.656 76 V HN 0.327 nan 8.190 nan 0.000 0.451 77 R N -0.127 120.372 120.500 -0.001 0.000 2.127 77 R HA -0.139 4.200 4.340 -0.000 0.000 0.238 77 R C 2.131 178.448 176.300 0.027 0.000 1.134 77 R CA 1.509 57.615 56.100 0.010 0.000 0.975 77 R CB -0.286 30.017 30.300 0.005 0.000 0.865 77 R HN 0.386 nan 8.270 nan 0.000 0.447 78 V N 0.744 120.673 119.914 0.024 0.000 2.427 78 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 78 V C 2.323 178.458 176.094 0.068 0.000 1.051 78 V CA 1.895 64.216 62.300 0.036 0.000 1.048 78 V CB -0.305 31.529 31.823 0.017 0.000 0.666 78 V HN 0.446 nan 8.190 nan 0.000 0.456 79 M N -0.400 119.235 119.600 0.058 0.000 2.236 79 M HA -0.045 4.435 4.480 -0.000 0.000 0.266 79 M C 2.068 178.436 176.300 0.112 0.000 1.070 79 M CA 1.831 57.182 55.300 0.085 0.000 1.137 79 M CB -0.132 32.491 32.600 0.037 0.000 1.378 79 M HN 0.341 nan 8.290 nan 0.000 0.426 80 A N -0.993 121.870 122.820 0.071 0.000 1.970 80 A HA -0.051 4.268 4.320 -0.000 0.000 0.216 80 A C 2.070 179.748 177.584 0.157 0.000 1.170 80 A CA 1.670 53.759 52.037 0.086 0.000 0.645 80 A CB -0.544 18.470 19.000 0.024 0.000 0.816 80 A HN 0.518 nan 8.150 nan 0.000 0.447 81 S N -1.154 114.618 115.700 0.121 0.000 2.406 81 S HA -0.103 4.367 4.470 -0.000 0.000 0.228 81 S C 1.882 176.570 174.600 0.146 0.000 1.020 81 S CA 1.262 59.529 58.200 0.112 0.000 0.965 81 S CB -0.410 62.837 63.200 0.079 0.000 0.798 81 S HN 0.832 nan 8.310 nan 0.000 0.488 82 H N 0.032 119.143 119.070 0.069 0.000 2.495 82 H HA -0.006 4.550 4.556 -0.000 0.000 0.287 82 H C 1.680 177.056 175.328 0.080 0.000 1.033 82 H CA 1.196 57.278 56.048 0.057 0.000 1.307 82 H CB -0.310 29.483 29.762 0.050 0.000 1.401 82 H HN 0.519 nan 8.280 nan 0.000 0.555 83 Y N 0.286 120.537 120.300 -0.082 0.000 2.176 83 Y HA -0.086 4.464 4.550 -0.000 0.000 0.291 83 Y C 2.064 177.903 175.900 -0.100 0.000 1.122 83 Y CA 1.421 59.443 58.100 -0.130 0.000 1.128 83 Y CB -0.239 38.186 38.460 -0.058 0.000 1.005 83 Y HN 0.126 nan 8.280 nan 0.000 0.509 84 I N 0.700 121.260 120.570 -0.017 0.000 2.264 84 I HA -0.294 3.875 4.170 -0.000 0.000 0.248 84 I C 1.723 177.747 176.117 -0.154 0.000 1.111 84 I CA 1.647 62.886 61.300 -0.102 0.000 1.382 84 I CB -1.392 36.623 38.000 0.025 0.000 1.060 84 I HN 0.288 nan 8.210 nan 0.000 0.418 85 D N 0.974 121.313 120.400 -0.101 0.000 2.117 85 D HA -0.171 4.468 4.640 -0.000 0.000 0.197 85 D C 2.038 178.241 176.300 -0.160 0.000 0.987 85 D CA 1.106 55.056 54.000 -0.083 0.000 0.829 85 D CB -0.156 40.650 40.800 0.010 0.000 0.961 85 D HN 0.427 nan 8.370 nan 0.000 0.460 86 E N -0.722 119.307 120.200 -0.286 0.000 2.511 86 E HA 0.062 4.412 4.350 -0.000 0.000 0.196 86 E C 1.470 177.903 176.600 -0.278 0.000 1.066 86 E CA 0.101 56.325 56.400 -0.294 0.000 0.871 86 E CB 0.367 29.832 29.700 -0.391 0.000 0.863 86 E HN 0.366 nan 8.360 nan 0.000 0.520 87 I N -0.396 119.984 120.570 -0.316 0.000 3.883 87 I HA -0.051 4.118 4.170 -0.000 0.000 0.305 87 I C 2.183 178.202 176.117 -0.162 0.000 1.247 87 I CA 0.001 61.142 61.300 -0.265 0.000 1.350 87 I CB 0.186 37.966 38.000 -0.367 0.000 1.194 87 I HN -0.108 nan 8.210 nan 0.000 0.441 88 K N 1.587 121.901 120.400 -0.142 0.000 2.057 88 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 88 K C 1.901 178.461 176.600 -0.068 0.000 1.049 88 K CA 1.772 58.007 56.287 -0.087 0.000 0.931 88 K CB -0.200 32.260 32.500 -0.067 0.000 0.714 88 K HN 0.373 nan 8.250 nan 0.000 0.440 89 G N 0.469 109.226 108.800 -0.071 0.000 2.712 89 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.212 89 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.212 89 G C 1.204 176.072 174.900 -0.054 0.000 1.142 89 G CA -0.060 45.009 45.100 -0.052 0.000 0.789 89 G HN 0.233 nan 8.290 nan 0.000 0.535 90 L N 1.965 123.144 121.223 -0.074 0.000 2.341 90 L HA 0.197 4.537 4.340 -0.000 0.000 0.214 90 L C 2.083 178.921 176.870 -0.054 0.000 1.115 90 L CA 0.967 55.766 54.840 -0.068 0.000 0.820 90 L CB -0.517 41.486 42.059 -0.093 0.000 0.944 90 L HN 0.221 nan 8.230 nan 0.000 0.452 91 T N 0.000 114.522 114.554 -0.054 0.000 3.816 91 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 91 T CA 0.000 62.075 62.100 -0.041 0.000 1.349 91 T CB 0.000 68.845 68.868 -0.039 0.000 0.612 91 T HN 0.000 nan 8.240 nan 0.000 0.658