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 1b44_1_D DATA FIRST_RESID 1 DATA SEQUENCE APQSITELcS EYHNTQIYTI NDKILSYTES MAGKREMVII TFKSGATFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MEKLAG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.002 0.000 0.836 1 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2 P HA 0.239 nan 4.420 nan 0.000 0.269 2 P C -0.313 176.984 177.300 -0.005 0.000 1.209 2 P CA 0.133 63.229 63.100 -0.006 0.000 0.776 2 P CB 0.729 32.429 31.700 0.000 0.000 0.876 3 Q N -0.143 119.651 119.800 -0.009 0.000 2.219 3 Q HA 0.240 4.580 4.340 0.000 0.000 0.209 3 Q C -0.079 175.913 176.000 -0.012 0.000 0.854 3 Q CA 0.104 55.901 55.803 -0.009 0.000 0.960 3 Q CB 0.657 29.389 28.738 -0.010 0.000 1.116 3 Q HN 0.373 nan 8.270 nan 0.000 0.500 4 S N -0.340 115.351 115.700 -0.015 0.000 2.570 4 S HA 0.277 4.747 4.470 0.000 0.000 0.270 4 S C 0.286 174.870 174.600 -0.026 0.000 1.149 4 S CA -0.679 57.509 58.200 -0.021 0.000 0.837 4 S CB 1.522 64.708 63.200 -0.023 0.000 1.124 4 S HN 0.283 nan 8.310 nan 0.000 0.465 5 I N 1.874 122.422 120.570 -0.037 0.000 2.315 5 I HA -0.169 4.001 4.170 0.000 0.000 0.248 5 I C 2.173 178.253 176.117 -0.060 0.000 1.117 5 I CA 2.075 63.343 61.300 -0.053 0.000 1.404 5 I CB -0.243 37.717 38.000 -0.068 0.000 1.071 5 I HN 0.897 nan 8.210 nan 0.000 0.419 6 T N -1.539 112.981 114.554 -0.055 0.000 2.746 6 T HA -0.258 4.092 4.350 0.000 0.000 0.267 6 T C 1.736 176.410 174.700 -0.043 0.000 1.039 6 T CA 1.621 63.687 62.100 -0.057 0.000 1.142 6 T CB -0.515 68.324 68.868 -0.049 0.000 0.866 6 T HN 0.540 nan 8.240 nan 0.000 0.444 7 E N 0.838 121.019 120.200 -0.032 0.000 2.106 7 E HA -0.039 4.311 4.350 0.000 0.000 0.192 7 E C 2.178 178.770 176.600 -0.013 0.000 0.984 7 E CA 0.601 56.986 56.400 -0.024 0.000 0.806 7 E CB -0.207 29.480 29.700 -0.021 0.000 0.750 7 E HN 0.567 nan 8.360 nan 0.000 0.458 8 L N 0.168 121.389 121.223 -0.002 0.000 2.109 8 L HA -0.119 4.221 4.340 0.000 0.000 0.207 8 L C 2.471 179.399 176.870 0.096 0.000 1.086 8 L CA 1.074 55.941 54.840 0.045 0.000 0.760 8 L CB -0.277 41.804 42.059 0.036 0.000 0.910 8 L HN 0.313 nan 8.230 nan 0.000 0.437 9 c N -0.469 118.136 118.600 0.007 0.000 2.432 9 c HA -0.096 4.474 4.570 0.000 0.000 0.280 9 c C 2.925 177.036 174.090 0.034 0.000 1.353 9 c CA 1.294 57.609 56.329 -0.023 0.000 1.766 9 c CB -0.896 41.544 42.510 -0.116 0.000 1.924 9 c HN 0.644 nan 8.230 nan 0.000 0.509 10 S N 0.268 115.971 115.700 0.006 0.000 2.474 10 S HA -0.097 4.373 4.470 0.000 0.000 0.235 10 S C 1.388 175.962 174.600 -0.043 0.000 0.997 10 S CA 0.866 59.057 58.200 -0.014 0.000 0.949 10 S CB -0.339 62.845 63.200 -0.027 0.000 0.766 10 S HN 0.731 nan 8.310 nan 0.000 0.517 11 E N -0.311 119.855 120.200 -0.058 0.000 2.502 11 E HA 0.066 4.416 4.350 0.000 0.000 0.194 11 E C -0.784 175.514 176.600 -0.503 0.000 1.062 11 E CA 0.318 56.556 56.400 -0.271 0.000 0.867 11 E CB 0.215 29.705 29.700 -0.351 0.000 0.888 11 E HN 0.513 nan 8.360 nan 0.000 0.510 12 Y N -0.680 119.537 120.300 -0.138 0.000 2.570 12 Y HA 0.297 4.847 4.550 0.000 0.000 0.345 12 Y C 0.343 176.187 175.900 -0.094 0.000 1.014 12 Y CA -1.231 56.795 58.100 -0.123 0.000 1.063 12 Y CB 1.020 39.485 38.460 0.008 0.000 1.272 12 Y HN -0.039 nan 8.280 nan 0.000 0.477 13 H N 1.106 120.337 119.070 0.269 0.000 2.487 13 H HA 0.256 4.812 4.556 0.000 0.000 0.333 13 H C 0.067 175.544 175.328 0.247 0.000 1.114 13 H CA -0.453 55.706 56.048 0.184 0.000 1.310 13 H CB 0.932 30.773 29.762 0.131 0.000 1.462 13 H HN 0.760 nan 8.280 nan 0.000 0.516 14 N N -1.105 117.782 118.700 0.312 0.000 2.878 14 N HA -0.178 4.562 4.740 0.000 0.000 0.247 14 N C -0.346 175.313 175.510 0.248 0.000 1.021 14 N CA 1.022 54.233 53.050 0.268 0.000 0.873 14 N CB -0.948 37.718 38.487 0.297 0.000 1.128 14 N HN 0.724 nan 8.380 nan 0.000 0.571 15 T N -2.331 112.300 114.554 0.128 0.000 2.944 15 T HA 0.615 4.965 4.350 0.000 0.000 0.284 15 T C -0.310 174.331 174.700 -0.099 0.000 1.010 15 T CA -0.592 61.454 62.100 -0.089 0.000 1.025 15 T CB 2.831 71.550 68.868 -0.249 0.000 1.079 15 T HN 0.218 nan 8.240 nan 0.000 0.516 16 Q N 0.376 120.056 119.800 -0.200 0.000 2.438 16 Q HA 0.396 4.737 4.340 0.000 0.000 0.272 16 Q C -1.866 173.896 176.000 -0.396 0.000 0.994 16 Q CA -0.858 54.771 55.803 -0.289 0.000 0.887 16 Q CB 1.912 30.431 28.738 -0.366 0.000 1.432 16 Q HN 0.650 nan 8.270 nan 0.000 0.392 17 I N 3.378 123.729 120.570 -0.364 0.000 2.395 17 I HA 0.251 4.421 4.170 0.000 0.000 0.289 17 I C -0.905 174.989 176.117 -0.371 0.000 1.023 17 I CA -0.104 61.021 61.300 -0.293 0.000 1.350 17 I CB 0.412 38.307 38.000 -0.175 0.000 1.409 17 I HN 0.603 nan 8.210 nan 0.000 0.507 18 Y N 3.579 123.820 120.300 -0.097 0.000 2.376 18 Y HA 0.228 4.778 4.550 0.000 0.000 0.326 18 Y C 0.602 176.428 175.900 -0.123 0.000 0.970 18 Y CA -0.903 57.150 58.100 -0.078 0.000 1.248 18 Y CB 1.535 39.969 38.460 -0.042 0.000 1.117 18 Y HN 0.398 nan 8.280 nan 0.000 0.476 19 T N 5.674 120.271 114.554 0.072 0.000 2.775 19 T HA 0.101 4.451 4.350 0.000 0.000 0.281 19 T C 1.566 176.237 174.700 -0.050 0.000 0.908 19 T CA 0.113 62.208 62.100 -0.009 0.000 1.123 19 T CB 0.026 68.891 68.868 -0.004 0.000 0.879 19 T HN 0.427 nan 8.240 nan 0.000 0.547 20 I N 2.767 123.254 120.570 -0.138 0.000 2.235 20 I HA -0.009 4.161 4.170 0.000 0.000 0.241 20 I C 1.638 177.655 176.117 -0.168 0.000 1.085 20 I CA 0.612 61.752 61.300 -0.268 0.000 1.378 20 I CB -1.426 36.267 38.000 -0.512 0.000 1.076 20 I HN 0.650 nan 8.210 nan 0.000 0.415 21 N N 2.084 120.722 118.700 -0.103 0.000 2.707 21 N HA -0.248 4.492 4.740 0.000 0.000 0.253 21 N C -0.655 174.846 175.510 -0.015 0.000 0.998 21 N CA 0.959 53.983 53.050 -0.043 0.000 0.751 21 N CB -0.734 37.736 38.487 -0.028 0.000 0.920 21 N HN 0.613 nan 8.380 nan 0.000 0.539 22 D N -1.302 119.100 120.400 0.003 0.000 2.653 22 D HA 0.317 4.957 4.640 0.000 0.000 0.258 22 D C -1.037 175.388 176.300 0.208 0.000 1.252 22 D CA -0.687 53.370 54.000 0.095 0.000 0.777 22 D CB 0.851 41.723 40.800 0.119 0.000 1.339 22 D HN 0.357 nan 8.370 nan 0.000 0.422 23 K N 1.305 121.834 120.400 0.214 0.000 2.126 23 K HA 0.503 4.823 4.320 0.000 0.000 0.257 23 K C 0.087 176.877 176.600 0.317 0.000 1.007 23 K CA -0.679 55.740 56.287 0.220 0.000 0.928 23 K CB 0.895 33.457 32.500 0.104 0.000 1.013 23 K HN 0.385 nan 8.250 nan 0.000 0.473 24 I N 2.769 123.468 120.570 0.214 0.000 2.648 24 I HA -0.111 4.060 4.170 0.000 0.000 0.284 24 I C 1.194 177.342 176.117 0.052 0.000 1.153 24 I CA -0.262 61.013 61.300 -0.041 0.000 1.426 24 I CB 0.606 38.634 38.000 0.047 0.000 1.381 24 I HN 0.687 nan 8.210 nan 0.000 0.571 25 L N 5.889 127.052 121.223 -0.101 0.000 2.145 25 L HA 0.091 4.431 4.340 0.000 0.000 0.201 25 L C 0.890 177.821 176.870 0.101 0.000 1.075 25 L CA 1.259 56.120 54.840 0.035 0.000 0.773 25 L CB 0.074 42.135 42.059 0.003 0.000 0.936 25 L HN 0.754 nan 8.230 nan 0.000 0.451 26 S N -1.780 113.889 115.700 -0.052 0.000 2.548 26 S HA 0.402 4.872 4.470 0.000 0.000 0.276 26 S C -1.254 173.178 174.600 -0.280 0.000 1.129 26 S CA -0.587 57.542 58.200 -0.119 0.000 0.931 26 S CB 1.025 64.170 63.200 -0.092 0.000 1.068 26 S HN 0.185 nan 8.310 nan 0.000 0.480 27 Y N 2.309 122.200 120.300 -0.681 0.000 2.328 27 Y HA 0.625 5.175 4.550 0.000 0.000 0.337 27 Y C -0.706 174.981 175.900 -0.356 0.000 0.966 27 Y CA -0.112 57.622 58.100 -0.611 0.000 1.136 27 Y CB 1.767 39.627 38.460 -1.000 0.000 1.170 27 Y HN 0.824 nan 8.280 nan 0.000 0.470 28 T N 6.735 120.889 114.554 -0.667 0.000 2.812 28 T HA 0.298 4.648 4.350 0.000 0.000 0.282 28 T C -1.335 172.964 174.700 -0.667 0.000 0.990 28 T CA -0.809 60.995 62.100 -0.493 0.000 0.960 28 T CB 1.271 69.973 68.868 -0.277 0.000 0.948 28 T HN 0.686 nan 8.240 nan 0.000 0.438 29 E N 1.933 121.853 120.200 -0.466 0.000 2.256 29 E HA 0.539 4.889 4.350 0.000 0.000 0.268 29 E C -1.378 175.136 176.600 -0.143 0.000 0.877 29 E CA -0.551 55.651 56.400 -0.330 0.000 0.757 29 E CB 1.614 31.186 29.700 -0.213 0.000 1.183 29 E HN 0.535 nan 8.360 nan 0.000 0.418 30 S N 3.978 119.613 115.700 -0.109 0.000 2.521 30 S HA 0.408 4.878 4.470 0.000 0.000 0.295 30 S C 0.202 174.778 174.600 -0.040 0.000 1.098 30 S CA -0.629 57.533 58.200 -0.064 0.000 0.999 30 S CB 0.969 64.131 63.200 -0.063 0.000 1.034 30 S HN 0.677 nan 8.310 nan 0.000 0.483 31 M N 3.548 123.132 119.600 -0.026 0.000 2.347 31 M HA 0.601 5.081 4.480 0.000 0.000 0.302 31 M C 0.426 176.716 176.300 -0.017 0.000 1.051 31 M CA -0.523 54.767 55.300 -0.016 0.000 0.988 31 M CB 0.278 32.874 32.600 -0.007 0.000 1.475 31 M HN 0.490 nan 8.290 nan 0.000 0.530 32 A N 1.896 124.703 122.820 -0.021 0.000 2.531 32 A HA 0.524 4.844 4.320 0.000 0.000 0.236 32 A C 0.908 178.481 177.584 -0.018 0.000 1.062 32 A CA 0.265 52.290 52.037 -0.019 0.000 0.760 32 A CB -0.420 18.567 19.000 -0.021 0.000 0.995 32 A HN 0.637 nan 8.150 nan 0.000 0.501 33 G N 0.998 109.789 108.800 -0.015 0.000 2.224 33 G HA2 0.315 4.275 3.960 0.000 0.000 0.239 33 G HA3 0.315 4.275 3.960 0.000 0.000 0.239 33 G C 0.714 175.605 174.900 -0.015 0.000 1.240 33 G CA 0.438 45.530 45.100 -0.014 0.000 0.896 33 G HN 0.958 nan 8.290 nan 0.000 0.496 34 K N 0.160 120.550 120.400 -0.016 0.000 3.584 34 K HA -0.196 4.124 4.320 0.000 0.000 0.300 34 K C 0.748 177.337 176.600 -0.018 0.000 1.285 34 K CA 1.791 58.068 56.287 -0.016 0.000 1.008 34 K CB -0.763 31.729 32.500 -0.013 0.000 1.271 34 K HN 0.687 nan 8.250 nan 0.000 0.447 35 R N 0.932 121.420 120.500 -0.020 0.000 2.655 35 R HA 0.150 4.490 4.340 0.000 0.000 0.261 35 R C -1.082 175.201 176.300 -0.028 0.000 1.624 35 R CA -0.212 55.874 56.100 -0.022 0.000 1.655 35 R CB 0.748 31.035 30.300 -0.021 0.000 1.356 35 R HN 0.012 nan 8.270 nan 0.000 0.684 36 E N 2.824 123.007 120.200 -0.028 0.000 2.127 36 E HA 0.167 4.517 4.350 0.000 0.000 0.262 36 E C 0.189 176.771 176.600 -0.031 0.000 1.144 36 E CA -0.132 56.250 56.400 -0.029 0.000 1.144 36 E CB 0.305 29.991 29.700 -0.024 0.000 1.297 36 E HN 0.407 nan 8.360 nan 0.000 0.469 37 M N -1.765 117.810 119.600 -0.040 0.000 2.861 37 M HA 0.759 5.239 4.480 0.000 0.000 0.294 37 M C -0.735 175.515 176.300 -0.083 0.000 1.185 37 M CA -1.255 54.022 55.300 -0.039 0.000 0.809 37 M CB 1.359 33.944 32.600 -0.025 0.000 1.722 37 M HN -0.125 nan 8.290 nan 0.000 0.496 38 V N 1.211 121.074 119.914 -0.086 0.000 2.709 38 V HA 0.591 4.711 4.120 0.000 0.000 0.308 38 V C -0.961 175.051 176.094 -0.137 0.000 1.062 38 V CA -0.531 61.658 62.300 -0.186 0.000 0.901 38 V CB 2.165 33.897 31.823 -0.151 0.000 1.003 38 V HN 0.725 nan 8.190 nan 0.000 0.425 39 I N 5.867 126.308 120.570 -0.215 0.000 2.447 39 I HA 0.573 4.743 4.170 0.000 0.000 0.287 39 I C -0.571 175.450 176.117 -0.160 0.000 1.023 39 I CA -0.512 60.711 61.300 -0.127 0.000 1.083 39 I CB 1.778 39.704 38.000 -0.122 0.000 1.245 39 I HN 0.598 nan 8.210 nan 0.000 0.434 40 I N 3.043 123.580 120.570 -0.056 0.000 2.530 40 I HA 0.822 4.992 4.170 0.000 0.000 0.297 40 I C -0.157 175.888 176.117 -0.121 0.000 1.011 40 I CA -0.265 60.970 61.300 -0.108 0.000 1.107 40 I CB 2.219 40.190 38.000 -0.048 0.000 1.285 40 I HN 0.578 nan 8.210 nan 0.000 0.436 41 T N 1.718 116.098 114.554 -0.289 0.000 2.901 41 T HA 0.739 5.089 4.350 0.000 0.000 0.293 41 T C -0.920 173.492 174.700 -0.479 0.000 1.084 41 T CA -0.514 61.450 62.100 -0.228 0.000 1.008 41 T CB 1.728 70.528 68.868 -0.113 0.000 1.170 41 T HN 0.493 nan 8.240 nan 0.000 0.509 42 F N 0.350 120.343 119.950 0.072 0.000 2.618 42 F HA 0.527 5.055 4.527 0.000 0.000 0.332 42 F C 1.620 177.446 175.800 0.042 0.000 1.061 42 F CA -1.438 56.611 58.000 0.082 0.000 0.974 42 F CB 2.018 41.084 39.000 0.110 0.000 1.310 42 F HN 0.801 nan 8.300 nan 0.000 0.491 43 K N -1.103 119.435 120.400 0.231 0.000 2.442 43 K HA -0.096 4.224 4.320 0.000 0.000 0.198 43 K C 1.342 178.005 176.600 0.105 0.000 1.044 43 K CA 1.647 58.011 56.287 0.128 0.000 0.948 43 K CB -0.354 32.208 32.500 0.104 0.000 0.762 43 K HN 0.579 nan 8.250 nan 0.000 0.472 44 S N -0.369 115.413 115.700 0.136 0.000 2.481 44 S HA 0.098 4.568 4.470 0.000 0.000 0.231 44 S C 1.675 176.300 174.600 0.041 0.000 0.996 44 S CA 0.486 58.730 58.200 0.073 0.000 0.942 44 S CB -0.265 62.968 63.200 0.056 0.000 0.768 44 S HN 0.688 nan 8.310 nan 0.000 0.520 45 G N 0.787 109.619 108.800 0.054 0.000 2.259 45 G HA2 -0.058 3.902 3.960 0.000 0.000 0.217 45 G HA3 -0.058 3.902 3.960 0.000 0.000 0.217 45 G C 0.285 175.157 174.900 -0.046 0.000 1.001 45 G CA -0.151 44.949 45.100 -0.000 0.000 0.627 45 G HN 1.326 nan 8.290 nan 0.000 0.501 46 A N 0.712 123.511 122.820 -0.036 0.000 2.546 46 A HA 0.572 4.892 4.320 0.000 0.000 0.243 46 A C 0.557 177.968 177.584 -0.290 0.000 1.063 46 A CA 1.678 53.588 52.037 -0.211 0.000 0.757 46 A CB 0.169 19.090 19.000 -0.131 0.000 0.991 46 A HN 0.870 nan 8.150 nan 0.000 0.503 47 T N 2.520 116.698 114.554 -0.627 0.000 2.841 47 T HA 0.688 5.038 4.350 0.000 0.000 0.283 47 T C -0.899 173.310 174.700 -0.819 0.000 1.000 47 T CA 0.037 61.840 62.100 -0.494 0.000 0.977 47 T CB 0.594 69.311 68.868 -0.251 0.000 0.979 47 T HN 0.404 nan 8.240 nan 0.000 0.446 48 F N 1.169 121.162 119.950 0.072 0.000 2.629 48 F HA 0.670 5.197 4.527 0.000 0.000 0.316 48 F C 0.022 175.852 175.800 0.049 0.000 1.081 48 F CA -1.084 56.968 58.000 0.087 0.000 0.954 48 F CB 2.038 41.129 39.000 0.152 0.000 1.337 48 F HN 0.544 nan 8.300 nan 0.000 0.474 49 Q N -0.677 119.289 119.800 0.275 0.000 2.501 49 Q HA 0.816 5.156 4.340 0.000 0.000 0.288 49 Q C -2.220 173.880 176.000 0.166 0.000 1.051 49 Q CA -1.111 54.783 55.803 0.152 0.000 0.788 49 Q CB 2.572 31.367 28.738 0.095 0.000 1.469 49 Q HN 0.398 nan 8.270 nan 0.000 0.416 50 V N 2.329 122.311 119.914 0.113 0.000 2.250 50 V HA 0.164 4.284 4.120 0.000 0.000 0.268 50 V C -0.166 175.991 176.094 0.106 0.000 1.043 50 V CA -0.622 61.755 62.300 0.128 0.000 0.814 50 V CB 0.130 32.013 31.823 0.100 0.000 1.072 50 V HN 0.849 nan 8.190 nan 0.000 0.451 51 E N 2.599 122.880 120.200 0.135 0.000 2.521 51 E HA 0.080 4.430 4.350 0.000 0.000 0.270 51 E C -0.242 176.409 176.600 0.085 0.000 1.082 51 E CA -0.463 56.005 56.400 0.113 0.000 0.997 51 E CB 0.561 30.337 29.700 0.128 0.000 0.990 51 E HN 0.295 nan 8.360 nan 0.000 0.458 52 V N 3.445 123.383 119.914 0.040 0.000 2.585 52 V HA 0.058 4.178 4.120 0.000 0.000 0.296 52 V C -1.867 174.153 176.094 -0.123 0.000 1.035 52 V CA -1.097 61.188 62.300 -0.025 0.000 1.084 52 V CB 0.222 32.034 31.823 -0.018 0.000 0.953 52 V HN 0.700 nan 8.190 nan 0.000 0.483 53 P HA 0.300 nan 4.420 nan 0.000 0.266 53 P C 0.289 177.368 177.300 -0.369 0.000 1.215 53 P CA 0.673 63.420 63.100 -0.590 0.000 0.763 53 P CB 0.591 32.090 31.700 -0.335 0.000 0.806 54 G N 0.883 109.452 108.800 -0.386 0.000 2.911 54 G HA2 0.340 4.300 3.960 0.000 0.000 0.299 54 G HA3 0.340 4.300 3.960 0.000 0.000 0.299 54 G C 0.886 175.877 174.900 0.152 0.000 1.283 54 G CA -0.091 45.007 45.100 -0.004 0.000 0.805 54 G HN 0.300 nan 8.290 nan 0.000 0.548 55 S N -0.288 115.474 115.700 0.103 0.000 2.419 55 S HA -0.179 4.291 4.470 0.000 0.000 0.233 55 S C 1.884 176.530 174.600 0.076 0.000 1.016 55 S CA 1.957 60.202 58.200 0.075 0.000 0.974 55 S CB -0.316 62.903 63.200 0.031 0.000 0.786 55 S HN 0.643 nan 8.310 nan 0.000 0.492 56 Q N 1.167 121.011 119.800 0.074 0.000 2.437 56 Q HA -0.017 4.323 4.340 0.000 0.000 0.210 56 Q C 0.260 176.130 176.000 -0.217 0.000 0.972 56 Q CA 0.752 56.480 55.803 -0.126 0.000 0.903 56 Q CB -0.676 27.887 28.738 -0.292 0.000 0.967 56 Q HN 0.791 nan 8.270 nan 0.000 0.486 57 H N 0.748 119.775 119.070 -0.071 0.000 2.544 57 H HA 0.548 5.104 4.556 0.000 0.000 0.342 57 H C 0.590 175.909 175.328 -0.015 0.000 1.185 57 H CA -0.921 55.098 56.048 -0.048 0.000 1.264 57 H CB 1.573 31.313 29.762 -0.037 0.000 1.607 57 H HN 0.051 nan 8.280 nan 0.000 0.550 58 I N -1.654 118.998 120.570 0.137 0.000 3.474 58 I HA 0.251 4.421 4.170 0.000 0.000 0.294 58 I C 0.337 176.500 176.117 0.076 0.000 1.185 58 I CA -0.868 60.483 61.300 0.086 0.000 1.003 58 I CB 0.963 39.007 38.000 0.072 0.000 1.327 58 I HN 0.333 nan 8.210 nan 0.000 0.541 59 D N 0.728 121.160 120.400 0.054 0.000 2.123 59 D HA -0.131 4.509 4.640 0.000 0.000 0.200 59 D C 2.350 178.677 176.300 0.044 0.000 0.976 59 D CA 1.998 56.022 54.000 0.040 0.000 0.831 59 D CB -0.107 40.711 40.800 0.030 0.000 0.974 59 D HN 0.720 nan 8.370 nan 0.000 0.469 60 S N 0.485 116.216 115.700 0.051 0.000 2.382 60 S HA -0.197 4.273 4.470 0.000 0.000 0.228 60 S C 1.850 176.487 174.600 0.062 0.000 1.027 60 S CA 0.858 59.089 58.200 0.052 0.000 0.991 60 S CB -0.491 62.743 63.200 0.056 0.000 0.823 60 S HN 0.245 nan 8.310 nan 0.000 0.469 61 Q N 0.581 120.430 119.800 0.082 0.000 2.364 61 Q HA -0.032 4.308 4.340 0.000 0.000 0.209 61 Q C 1.808 177.855 176.000 0.078 0.000 0.977 61 Q CA 0.727 56.593 55.803 0.103 0.000 0.885 61 Q CB -0.048 28.782 28.738 0.153 0.000 0.941 61 Q HN 0.437 nan 8.270 nan 0.000 0.464 62 K N 0.988 121.416 120.400 0.047 0.000 2.032 62 K HA -0.149 4.171 4.320 0.000 0.000 0.209 62 K C 1.778 178.389 176.600 0.019 0.000 1.048 62 K CA 1.403 57.699 56.287 0.015 0.000 0.927 62 K CB -0.125 32.377 32.500 0.004 0.000 0.712 62 K HN 0.219 nan 8.250 nan 0.000 0.441 63 K N 0.295 120.711 120.400 0.028 0.000 2.116 63 K HA 0.054 4.374 4.320 0.000 0.000 0.203 63 K C 2.184 178.807 176.600 0.037 0.000 1.052 63 K CA 0.853 57.156 56.287 0.028 0.000 0.952 63 K CB -0.098 32.417 32.500 0.026 0.000 0.729 63 K HN 0.078 nan 8.250 nan 0.000 0.446 64 A N 1.574 124.422 122.820 0.048 0.000 2.024 64 A HA -0.144 4.176 4.320 0.000 0.000 0.220 64 A C 2.059 179.682 177.584 0.066 0.000 1.164 64 A CA 1.230 53.301 52.037 0.057 0.000 0.643 64 A CB -0.584 18.459 19.000 0.070 0.000 0.806 64 A HN 0.170 nan 8.150 nan 0.000 0.451 65 I N -0.640 119.970 120.570 0.067 0.000 2.233 65 I HA -0.165 4.005 4.170 0.000 0.000 0.243 65 I C 2.390 178.539 176.117 0.054 0.000 1.093 65 I CA 1.064 62.406 61.300 0.071 0.000 1.380 65 I CB -0.316 37.712 38.000 0.046 0.000 1.067 65 I HN 0.236 nan 8.210 nan 0.000 0.413 66 E N 0.665 120.888 120.200 0.039 0.000 2.110 66 E HA -0.248 4.102 4.350 0.000 0.000 0.193 66 E C 2.117 178.744 176.600 0.045 0.000 0.988 66 E CA 1.049 57.471 56.400 0.037 0.000 0.804 66 E CB -0.433 29.283 29.700 0.026 0.000 0.745 66 E HN 0.417 nan 8.360 nan 0.000 0.458 67 R N 0.139 120.665 120.500 0.043 0.000 2.073 67 R HA -0.136 4.204 4.340 0.000 0.000 0.234 67 R C 2.327 178.658 176.300 0.050 0.000 1.134 67 R CA 1.680 57.805 56.100 0.042 0.000 0.952 67 R CB -0.209 30.113 30.300 0.037 0.000 0.850 67 R HN 0.071 nan 8.270 nan 0.000 0.433 68 M N 1.320 120.955 119.600 0.058 0.000 2.080 68 M HA -0.147 4.333 4.480 0.000 0.000 0.260 68 M C 1.636 177.987 176.300 0.084 0.000 1.068 68 M CA 1.870 57.210 55.300 0.066 0.000 1.109 68 M CB -0.065 32.578 32.600 0.073 0.000 1.342 68 M HN 0.031 nan 8.290 nan 0.000 0.405 69 K N -0.317 120.137 120.400 0.089 0.000 2.147 69 K HA -0.148 4.172 4.320 0.000 0.000 0.205 69 K C 1.648 178.328 176.600 0.133 0.000 1.049 69 K CA 1.379 57.737 56.287 0.118 0.000 0.936 69 K CB -0.356 32.202 32.500 0.097 0.000 0.722 69 K HN 0.400 nan 8.250 nan 0.000 0.446 70 D N 0.336 120.788 120.400 0.087 0.000 2.084 70 D HA -0.113 4.527 4.640 0.000 0.000 0.194 70 D C 1.897 178.230 176.300 0.054 0.000 0.990 70 D CA 1.381 55.419 54.000 0.063 0.000 0.826 70 D CB -0.409 40.416 40.800 0.043 0.000 0.971 70 D HN 0.096 nan 8.370 nan 0.000 0.453 71 T N 1.427 116.017 114.554 0.059 0.000 2.720 71 T HA -0.089 4.261 4.350 0.000 0.000 0.268 71 T C 2.210 176.954 174.700 0.073 0.000 1.037 71 T CA 0.614 62.746 62.100 0.054 0.000 1.144 71 T CB -0.297 68.601 68.868 0.050 0.000 0.864 71 T HN 0.124 nan 8.240 nan 0.000 0.444 72 L N 0.423 121.713 121.223 0.112 0.000 2.083 72 L HA -0.086 4.254 4.340 0.000 0.000 0.209 72 L C 2.854 179.805 176.870 0.135 0.000 1.083 72 L CA 1.359 56.296 54.840 0.162 0.000 0.752 72 L CB -0.540 41.649 42.059 0.216 0.000 0.899 72 L HN 0.190 nan 8.230 nan 0.000 0.433 73 R N 0.452 120.978 120.500 0.044 0.000 2.070 73 R HA -0.203 4.137 4.340 0.000 0.000 0.233 73 R C 2.344 178.558 176.300 -0.143 0.000 1.137 73 R CA 1.692 57.600 56.100 -0.319 0.000 0.945 73 R CB -0.274 29.841 30.300 -0.308 0.000 0.845 73 R HN 0.160 nan 8.270 nan 0.000 0.430 74 I N 0.985 121.524 120.570 -0.052 0.000 2.286 74 I HA -0.203 3.967 4.170 0.000 0.000 0.248 74 I C 1.703 177.816 176.117 -0.006 0.000 1.115 74 I CA 1.783 63.066 61.300 -0.030 0.000 1.392 74 I CB -0.395 37.597 38.000 -0.014 0.000 1.065 74 I HN 0.199 nan 8.210 nan 0.000 0.418 75 T N -0.284 114.288 114.554 0.031 0.000 2.759 75 T HA -0.248 4.102 4.350 0.000 0.000 0.269 75 T C 1.710 176.447 174.700 0.061 0.000 1.042 75 T CA 1.986 64.117 62.100 0.052 0.000 1.140 75 T CB -0.563 68.358 68.868 0.089 0.000 0.864 75 T HN 0.501 nan 8.240 nan 0.000 0.455 76 Y N 1.849 122.117 120.300 -0.053 0.000 2.109 76 Y HA -0.021 4.529 4.550 0.000 0.000 0.285 76 Y C 2.023 177.878 175.900 -0.075 0.000 1.131 76 Y CA 1.060 59.122 58.100 -0.064 0.000 1.121 76 Y CB -0.633 37.760 38.460 -0.112 0.000 0.987 76 Y HN 0.086 nan 8.280 nan 0.000 0.495 77 L N -0.099 121.017 121.223 -0.178 0.000 2.079 77 L HA -0.230 4.110 4.340 0.000 0.000 0.210 77 L C 2.291 179.037 176.870 -0.208 0.000 1.081 77 L CA 2.118 56.814 54.840 -0.240 0.000 0.752 77 L CB -1.176 40.826 42.059 -0.096 0.000 0.896 77 L HN 0.443 nan 8.230 nan 0.000 0.433 78 T N -4.211 110.265 114.554 -0.130 0.000 3.129 78 T HA 0.036 4.386 4.350 0.000 0.000 0.251 78 T C 0.666 175.309 174.700 -0.095 0.000 1.117 78 T CA -0.065 61.980 62.100 -0.093 0.000 1.034 78 T CB -0.134 68.704 68.868 -0.050 0.000 0.968 78 T HN 0.423 nan 8.240 nan 0.000 0.526 79 E N 0.807 120.923 120.200 -0.140 0.000 2.539 79 E HA -0.155 4.195 4.350 0.000 0.000 0.253 79 E C -0.676 175.905 176.600 -0.032 0.000 1.145 79 E CA 0.484 56.819 56.400 -0.109 0.000 0.738 79 E CB -2.368 27.265 29.700 -0.112 0.000 1.308 79 E HN 0.557 nan 8.360 nan 0.000 0.409 80 T N 1.160 115.709 114.554 -0.009 0.000 2.901 80 T HA 0.102 4.452 4.350 0.000 0.000 0.301 80 T C 0.476 175.207 174.700 0.052 0.000 1.012 80 T CA -0.118 61.992 62.100 0.017 0.000 1.135 80 T CB 1.141 70.020 68.868 0.019 0.000 0.936 80 T HN 0.126 nan 8.240 nan 0.000 0.539 81 K N 3.870 124.297 120.400 0.046 0.000 2.312 81 K HA 0.261 4.581 4.320 0.000 0.000 0.287 81 K C -0.372 176.263 176.600 0.059 0.000 1.062 81 K CA -0.367 55.957 56.287 0.062 0.000 0.934 81 K CB 0.222 32.746 32.500 0.039 0.000 1.027 81 K HN 0.543 nan 8.250 nan 0.000 0.478 82 I N 4.316 124.939 120.570 0.088 0.000 2.395 82 I HA -0.029 4.141 4.170 0.000 0.000 0.289 82 I C 0.975 177.084 176.117 -0.014 0.000 1.023 82 I CA -0.253 61.078 61.300 0.052 0.000 1.350 82 I CB 1.332 39.394 38.000 0.103 0.000 1.409 82 I HN 0.815 nan 8.210 nan 0.000 0.507 83 D N 5.619 126.003 120.400 -0.027 0.000 2.178 83 D HA 0.043 4.683 4.640 0.000 0.000 0.217 83 D C 0.295 176.550 176.300 -0.075 0.000 0.992 83 D CA 1.540 55.514 54.000 -0.043 0.000 0.895 83 D CB 0.481 41.263 40.800 -0.031 0.000 1.031 83 D HN 0.415 nan 8.370 nan 0.000 0.453 84 K N -0.736 119.617 120.400 -0.078 0.000 2.352 84 K HA 0.657 4.977 4.320 0.000 0.000 0.240 84 K C -1.071 175.450 176.600 -0.132 0.000 1.017 84 K CA -0.824 55.404 56.287 -0.099 0.000 0.851 84 K CB 2.487 34.938 32.500 -0.080 0.000 1.261 84 K HN 0.014 nan 8.250 nan 0.000 0.451 85 L N 1.289 122.417 121.223 -0.158 0.000 2.482 85 L HA 0.320 4.660 4.340 0.000 0.000 0.269 85 L C -1.203 175.547 176.870 -0.200 0.000 0.967 85 L CA -0.890 53.821 54.840 -0.216 0.000 0.851 85 L CB 1.944 43.767 42.059 -0.395 0.000 1.242 85 L HN 0.729 nan 8.230 nan 0.000 0.404 86 c N 5.954 124.419 118.600 -0.225 0.000 2.281 86 c HA 0.687 5.257 4.570 0.000 0.000 0.336 86 c C 0.263 174.143 174.090 -0.350 0.000 1.217 86 c CA -0.389 55.773 56.329 -0.280 0.000 1.730 86 c CB -0.455 41.874 42.510 -0.302 0.000 2.338 86 c HN 0.546 nan 8.230 nan 0.000 0.521 87 V N 4.318 124.067 119.914 -0.275 0.000 3.001 87 V HA 0.693 4.813 4.120 0.000 0.000 0.314 87 V C -0.770 175.235 176.094 -0.150 0.000 1.099 87 V CA -0.951 61.241 62.300 -0.180 0.000 0.989 87 V CB 1.675 33.575 31.823 0.127 0.000 1.040 87 V HN 0.863 nan 8.190 nan 0.000 0.434 88 W N 3.612 124.941 121.300 0.049 0.000 2.416 88 W HA 0.308 4.968 4.660 0.000 0.000 0.318 88 W C 0.649 177.228 176.519 0.100 0.000 1.150 88 W CA -0.225 57.147 57.345 0.044 0.000 1.392 88 W CB 0.954 30.421 29.460 0.011 0.000 1.311 88 W HN 1.029 nan 8.180 nan 0.000 0.436 89 N N 0.916 119.787 118.700 0.285 0.000 2.521 89 N HA -0.147 4.593 4.740 0.000 0.000 0.188 89 N C 0.341 175.964 175.510 0.189 0.000 1.146 89 N CA 0.487 53.684 53.050 0.245 0.000 0.893 89 N CB -0.259 38.356 38.487 0.213 0.000 0.975 89 N HN 0.093 nan 8.380 nan 0.000 0.451 90 N N -0.058 118.756 118.700 0.189 0.000 2.322 90 N HA 0.088 4.828 4.740 0.000 0.000 0.216 90 N C -0.702 174.863 175.510 0.091 0.000 1.144 90 N CA 0.221 53.343 53.050 0.121 0.000 0.830 90 N CB 0.269 38.819 38.487 0.104 0.000 1.034 90 N HN 0.158 nan 8.380 nan 0.000 0.484 91 K N -0.587 119.884 120.400 0.119 0.000 2.435 91 K HA 0.464 4.784 4.320 0.000 0.000 0.251 91 K C -0.705 175.947 176.600 0.087 0.000 0.954 91 K CA -0.423 55.916 56.287 0.086 0.000 0.820 91 K CB 1.940 34.496 32.500 0.093 0.000 1.292 91 K HN -0.257 nan 8.250 nan 0.000 0.436 92 T N 3.732 118.318 114.554 0.053 0.000 2.864 92 T HA 0.398 4.748 4.350 0.000 0.000 0.299 92 T C -2.124 172.589 174.700 0.022 0.000 1.011 92 T CA -1.152 60.968 62.100 0.033 0.000 0.975 92 T CB 1.411 70.288 68.868 0.015 0.000 0.962 92 T HN 0.377 nan 8.240 nan 0.000 0.448 93 P HA 0.244 nan 4.420 nan 0.000 0.277 93 P C -0.447 176.907 177.300 0.091 0.000 1.276 93 P CA -0.692 62.412 63.100 0.007 0.000 0.788 93 P CB 0.681 32.352 31.700 -0.049 0.000 1.114 94 N N -0.286 118.490 118.700 0.126 0.000 2.411 94 N HA 0.075 4.815 4.740 0.000 0.000 0.265 94 N C 0.354 176.095 175.510 0.384 0.000 1.266 94 N CA 0.023 53.253 53.050 0.299 0.000 0.889 94 N CB 0.131 38.877 38.487 0.432 0.000 1.069 94 N HN 0.319 nan 8.380 nan 0.000 0.476 95 S N 2.980 118.893 115.700 0.357 0.000 2.548 95 S HA 0.227 4.697 4.470 0.000 0.000 0.277 95 S C 0.161 174.986 174.600 0.376 0.000 1.315 95 S CA -0.763 57.664 58.200 0.379 0.000 1.050 95 S CB 0.250 63.692 63.200 0.403 0.000 0.918 95 S HN 0.309 nan 8.310 nan 0.000 0.497 96 I N 4.348 125.075 120.570 0.262 0.000 2.496 96 I HA 0.275 4.445 4.170 0.000 0.000 0.285 96 I C 1.030 177.160 176.117 0.021 0.000 1.080 96 I CA -0.195 61.152 61.300 0.079 0.000 1.404 96 I CB 1.251 39.284 38.000 0.056 0.000 1.403 96 I HN 0.849 nan 8.210 nan 0.000 0.539 97 A N 4.980 127.611 122.820 -0.316 0.000 2.074 97 A HA 0.758 5.078 4.320 0.000 0.000 0.200 97 A C 0.669 178.054 177.584 -0.332 0.000 1.335 97 A CA 0.553 52.239 52.037 -0.584 0.000 0.922 97 A CB 0.396 18.492 19.000 -1.507 0.000 0.972 97 A HN 0.746 nan 8.150 nan 0.000 0.475 98 A N -0.909 121.748 122.820 -0.272 0.000 2.610 98 A HA 0.736 5.056 4.320 0.000 0.000 0.291 98 A C -1.400 176.103 177.584 -0.135 0.000 1.086 98 A CA -0.237 51.697 52.037 -0.172 0.000 0.677 98 A CB 0.811 19.702 19.000 -0.182 0.000 1.278 98 A HN 0.759 nan 8.150 nan 0.000 0.414 99 I N 0.651 121.169 120.570 -0.086 0.000 2.752 99 I HA 0.661 4.831 4.170 0.000 0.000 0.295 99 I C -0.625 175.464 176.117 -0.048 0.000 1.219 99 I CA -0.198 61.061 61.300 -0.067 0.000 1.030 99 I CB 2.288 40.270 38.000 -0.030 0.000 1.259 99 I HN 1.011 nan 8.210 nan 0.000 0.423 100 S N 6.913 122.585 115.700 -0.047 0.000 2.548 100 S HA 0.826 5.296 4.470 0.000 0.000 0.286 100 S C -1.006 173.581 174.600 -0.021 0.000 1.098 100 S CA -0.814 57.366 58.200 -0.033 0.000 0.930 100 S CB 2.116 65.291 63.200 -0.041 0.000 1.070 100 S HN 0.623 nan 8.310 nan 0.000 0.480 101 M N 1.902 121.495 119.600 -0.011 0.000 2.326 101 M HA 0.483 4.963 4.480 0.000 0.000 0.292 101 M C -1.152 175.146 176.300 -0.004 0.000 1.081 101 M CA -0.222 55.077 55.300 -0.002 0.000 0.919 101 M CB 2.709 35.315 32.600 0.010 0.000 1.634 101 M HN 0.727 nan 8.290 nan 0.000 0.451 102 E N 2.548 122.746 120.200 -0.004 0.000 2.210 102 E HA 0.360 4.710 4.350 0.000 0.000 0.266 102 E C -0.774 175.826 176.600 -0.001 0.000 0.883 102 E CA -0.829 55.568 56.400 -0.005 0.000 0.761 102 E CB 2.075 31.770 29.700 -0.008 0.000 1.156 102 E HN 0.342 nan 8.360 nan 0.000 0.412 103 K N 3.342 123.741 120.400 -0.002 0.000 3.000 103 K HA 0.139 4.459 4.320 0.000 0.000 0.239 103 K C 0.609 177.208 176.600 -0.002 0.000 1.269 103 K CA -0.245 56.041 56.287 -0.001 0.000 1.220 103 K CB 0.257 32.757 32.500 -0.001 0.000 1.645 103 K HN 0.345 nan 8.250 nan 0.000 0.423 104 L N 0.877 122.099 121.223 -0.002 0.000 2.265 104 L HA -0.059 4.281 4.340 0.000 0.000 0.215 104 L C 1.825 178.695 176.870 -0.002 0.000 1.117 104 L CA 1.186 56.025 54.840 -0.002 0.000 0.782 104 L CB -0.950 41.108 42.059 -0.003 0.000 0.914 104 L HN 0.301 nan 8.230 nan 0.000 0.441 105 A N -0.591 122.229 122.820 -0.001 0.000 2.276 105 A HA 0.224 4.544 4.320 0.000 0.000 0.205 105 A C 1.419 179.002 177.584 -0.001 0.000 1.234 105 A CA 0.713 52.750 52.037 -0.000 0.000 0.797 105 A CB -1.354 17.646 19.000 0.001 0.000 0.769 105 A HN 0.373 nan 8.150 nan 0.000 0.491 106 G N 0.000 108.799 108.800 -0.002 0.000 5.446 106 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 106 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 106 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 106 G HN 0.000 nan 8.290 nan 0.000 0.925