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 1lt5_1_E DATA FIRST_RESID 1 DATA SEQUENCE APQTITELcS EYRNTQIYTI NDKILSYTES MAGKREMVII TFKSGETFQV DATA SEQUENCE EVPGSQHIDS QKKAIERMKD TLRITYLTET KIDKLcVWNN KTPNSIAAIS DATA SEQUENCE MKN 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 0.000 177.589 177.584 0.009 0.000 1.274 1 A CA 0.000 52.044 52.037 0.011 0.000 0.836 1 A CB 0.000 19.010 19.000 0.016 0.000 0.831 2 P HA 0.289 nan 4.420 nan 0.000 0.269 2 P C -0.205 177.099 177.300 0.007 0.000 1.209 2 P CA 0.276 63.382 63.100 0.010 0.000 0.776 2 P CB 0.904 32.615 31.700 0.019 0.000 0.876 3 Q N -0.244 119.557 119.800 0.002 0.000 2.352 3 Q HA 0.093 4.509 4.340 0.128 0.000 0.212 3 Q C 0.604 176.603 176.000 -0.002 0.000 0.888 3 Q CA 0.519 56.322 55.803 0.000 0.000 0.934 3 Q CB 0.455 29.192 28.738 -0.002 0.000 1.093 3 Q HN 0.742 nan 8.270 nan 0.000 0.523 4 T N -4.279 110.273 114.554 -0.004 0.000 2.841 4 T HA 0.343 4.769 4.350 0.128 0.000 0.296 4 T C 0.561 175.255 174.700 -0.010 0.000 1.166 4 T CA -0.836 61.259 62.100 -0.009 0.000 1.007 4 T CB 0.677 69.538 68.868 -0.012 0.000 1.253 4 T HN 0.052 nan 8.240 nan 0.000 0.511 5 I N 0.565 121.123 120.570 -0.020 0.000 2.394 5 I HA -0.118 4.128 4.170 0.128 0.000 0.251 5 I C 2.112 178.211 176.117 -0.029 0.000 1.136 5 I CA 1.511 62.793 61.300 -0.030 0.000 1.425 5 I CB -0.230 37.743 38.000 -0.046 0.000 1.079 5 I HN 0.858 nan 8.210 nan 0.000 0.425 6 T N 0.223 114.762 114.554 -0.026 0.000 2.708 6 T HA -0.246 4.180 4.350 0.128 0.000 0.266 6 T C 1.715 176.408 174.700 -0.012 0.000 1.037 6 T CA 1.792 63.878 62.100 -0.024 0.000 1.146 6 T CB -0.230 68.623 68.868 -0.025 0.000 0.865 6 T HN 0.490 nan 8.240 nan 0.000 0.435 7 E N 0.492 120.688 120.200 -0.007 0.000 2.072 7 E HA -0.114 4.313 4.350 0.128 0.000 0.191 7 E C 2.201 178.810 176.600 0.014 0.000 0.985 7 E CA 0.624 57.023 56.400 -0.001 0.000 0.801 7 E CB -0.139 29.560 29.700 -0.003 0.000 0.750 7 E HN 0.199 nan 8.360 nan 0.000 0.452 8 L N 1.301 122.540 121.223 0.026 0.000 1.989 8 L HA -0.196 4.221 4.340 0.128 0.000 0.211 8 L C 2.491 179.439 176.870 0.131 0.000 1.071 8 L CA 1.858 56.742 54.840 0.074 0.000 0.749 8 L CB -1.506 40.584 42.059 0.051 0.000 0.890 8 L HN 0.416 nan 8.230 nan 0.000 0.431 9 c N -0.104 118.531 118.600 0.057 0.000 2.413 9 c HA -0.168 4.479 4.570 0.128 0.000 0.277 9 c C 3.449 177.594 174.090 0.091 0.000 1.265 9 c CA 1.588 57.944 56.329 0.046 0.000 1.752 9 c CB -0.983 41.501 42.510 -0.043 0.000 1.998 9 c HN 0.814 nan 8.230 nan 0.000 0.489 10 S N 0.162 115.888 115.700 0.043 0.000 2.469 10 S HA -0.145 4.402 4.470 0.128 0.000 0.238 10 S C 1.483 176.085 174.600 0.003 0.000 0.998 10 S CA 1.698 59.910 58.200 0.021 0.000 0.957 10 S CB -0.696 62.504 63.200 -0.001 0.000 0.764 10 S HN 0.806 nan 8.310 nan 0.000 0.514 11 E N -0.547 119.639 120.200 -0.022 0.000 2.482 11 E HA 0.065 4.492 4.350 0.128 0.000 0.196 11 E C -0.563 175.797 176.600 -0.400 0.000 1.047 11 E CA 0.304 56.579 56.400 -0.208 0.000 0.869 11 E CB 0.047 29.568 29.700 -0.298 0.000 0.836 11 E HN 0.673 nan 8.360 nan 0.000 0.520 12 Y N -0.141 120.175 120.300 0.026 0.000 2.587 12 Y HA 0.347 4.975 4.550 0.130 0.000 0.337 12 Y C 0.376 176.329 175.900 0.089 0.000 1.065 12 Y CA -1.195 56.952 58.100 0.078 0.000 1.126 12 Y CB 1.084 39.604 38.460 0.100 0.000 1.279 12 Y HN -0.255 nan 8.280 nan 0.000 0.489 13 R N 1.248 121.935 120.500 0.312 0.000 2.357 13 R HA 0.236 4.653 4.340 0.128 0.000 0.296 13 R C -0.640 175.833 176.300 0.289 0.000 1.052 13 R CA -0.069 56.166 56.100 0.224 0.000 0.988 13 R CB -0.020 30.386 30.300 0.177 0.000 1.025 13 R HN 0.978 nan 8.270 nan 0.000 0.469 14 N N 1.009 119.833 118.700 0.207 0.000 2.746 14 N HA -0.211 4.606 4.740 0.128 0.000 0.250 14 N C -1.350 174.304 175.510 0.241 0.000 1.055 14 N CA 1.186 54.367 53.050 0.219 0.000 0.699 14 N CB -0.872 37.758 38.487 0.239 0.000 0.919 14 N HN 0.789 nan 8.380 nan 0.000 0.548 15 T N -3.180 111.455 114.554 0.136 0.000 2.896 15 T HA 0.695 5.122 4.350 0.128 0.000 0.297 15 T C -0.846 173.868 174.700 0.022 0.000 1.108 15 T CA -0.837 61.282 62.100 0.031 0.000 1.004 15 T CB 3.196 71.999 68.868 -0.108 0.000 1.159 15 T HN 0.217 nan 8.240 nan 0.000 0.499 16 Q N 0.590 120.394 119.800 0.007 0.000 2.435 16 Q HA 0.519 4.936 4.340 0.128 0.000 0.282 16 Q C -1.619 174.360 176.000 -0.035 0.000 1.020 16 Q CA -1.010 54.775 55.803 -0.029 0.000 0.820 16 Q CB 2.214 30.913 28.738 -0.065 0.000 1.436 16 Q HN 0.686 nan 8.270 nan 0.000 0.395 17 I N 2.590 123.108 120.570 -0.087 0.000 2.472 17 I HA 0.260 4.506 4.170 0.128 0.000 0.290 17 I C -0.841 175.201 176.117 -0.126 0.000 1.016 17 I CA -0.040 61.219 61.300 -0.068 0.000 1.348 17 I CB 0.583 38.540 38.000 -0.072 0.000 1.417 17 I HN 0.638 nan 8.210 nan 0.000 0.521 18 Y N 3.156 123.393 120.300 -0.104 0.000 2.331 18 Y HA 0.266 4.894 4.550 0.131 0.000 0.334 18 Y C 0.442 176.272 175.900 -0.116 0.000 0.960 18 Y CA -0.530 57.523 58.100 -0.079 0.000 1.130 18 Y CB 1.886 40.299 38.460 -0.079 0.000 1.164 18 Y HN 0.394 nan 8.280 nan 0.000 0.458 19 T N 5.703 120.273 114.554 0.026 0.000 2.727 19 T HA 0.332 4.759 4.350 0.128 0.000 0.298 19 T C 1.148 175.827 174.700 -0.035 0.000 0.942 19 T CA -0.038 62.048 62.100 -0.023 0.000 0.997 19 T CB 0.327 69.175 68.868 -0.032 0.000 0.917 19 T HN 0.615 nan 8.240 nan 0.000 0.487 20 I N 2.227 122.726 120.570 -0.118 0.000 2.729 20 I HA 0.084 4.331 4.170 0.128 0.000 0.256 20 I C 1.243 177.263 176.117 -0.161 0.000 1.115 20 I CA -0.058 61.101 61.300 -0.235 0.000 1.446 20 I CB 0.075 37.724 38.000 -0.585 0.000 1.176 20 I HN 0.580 nan 8.210 nan 0.000 0.446 21 N N 2.727 121.359 118.700 -0.114 0.000 2.705 21 N HA -0.210 4.607 4.740 0.128 0.000 0.255 21 N C -0.895 174.600 175.510 -0.027 0.000 1.008 21 N CA 1.036 54.055 53.050 -0.052 0.000 0.742 21 N CB -0.819 37.648 38.487 -0.032 0.000 0.906 21 N HN 0.484 nan 8.380 nan 0.000 0.541 22 D N -0.679 119.712 120.400 -0.015 0.000 2.653 22 D HA 0.273 4.989 4.640 0.128 0.000 0.258 22 D C -0.849 175.573 176.300 0.203 0.000 1.252 22 D CA -0.538 53.510 54.000 0.080 0.000 0.777 22 D CB 0.833 41.694 40.800 0.102 0.000 1.339 22 D HN 0.327 nan 8.370 nan 0.000 0.422 23 K N 1.043 121.575 120.400 0.220 0.000 2.126 23 K HA 0.517 4.913 4.320 0.128 0.000 0.257 23 K C 0.104 176.913 176.600 0.348 0.000 1.007 23 K CA -0.641 55.785 56.287 0.230 0.000 0.928 23 K CB 0.942 33.499 32.500 0.095 0.000 1.013 23 K HN 0.377 nan 8.250 nan 0.000 0.473 24 I N 2.865 123.573 120.570 0.230 0.000 2.648 24 I HA -0.116 4.131 4.170 0.128 0.000 0.284 24 I C 1.289 177.440 176.117 0.057 0.000 1.153 24 I CA -0.328 60.934 61.300 -0.062 0.000 1.426 24 I CB 0.686 38.707 38.000 0.036 0.000 1.381 24 I HN 0.683 nan 8.210 nan 0.000 0.571 25 L N 6.149 127.326 121.223 -0.077 0.000 2.049 25 L HA 0.052 4.469 4.340 0.128 0.000 0.203 25 L C 0.953 177.902 176.870 0.132 0.000 1.074 25 L CA 1.436 56.309 54.840 0.055 0.000 0.749 25 L CB -0.103 41.966 42.059 0.015 0.000 0.907 25 L HN 0.757 nan 8.230 nan 0.000 0.439 26 S N -2.043 113.644 115.700 -0.022 0.000 2.549 26 S HA 0.479 5.026 4.470 0.128 0.000 0.280 26 S C -1.205 173.250 174.600 -0.242 0.000 1.109 26 S CA -0.589 57.554 58.200 -0.094 0.000 0.905 26 S CB 1.420 64.566 63.200 -0.089 0.000 1.081 26 S HN 0.219 nan 8.310 nan 0.000 0.477 27 Y N 1.234 121.167 120.300 -0.611 0.000 2.338 27 Y HA 0.629 5.249 4.550 0.117 0.000 0.333 27 Y C -1.009 174.675 175.900 -0.359 0.000 0.968 27 Y CA -0.206 57.556 58.100 -0.563 0.000 1.123 27 Y CB 1.983 39.859 38.460 -0.972 0.000 1.165 27 Y HN 0.833 nan 8.280 nan 0.000 0.452 28 T N 6.519 120.649 114.554 -0.708 0.000 2.812 28 T HA 0.297 4.724 4.350 0.128 0.000 0.282 28 T C -1.352 172.958 174.700 -0.650 0.000 0.990 28 T CA -0.748 61.047 62.100 -0.508 0.000 0.960 28 T CB 1.263 69.960 68.868 -0.285 0.000 0.948 28 T HN 0.693 nan 8.240 nan 0.000 0.438 29 E N 1.946 121.883 120.200 -0.438 0.000 2.224 29 E HA 0.535 4.962 4.350 0.128 0.000 0.265 29 E C -1.183 175.335 176.600 -0.137 0.000 0.878 29 E CA -0.553 55.670 56.400 -0.295 0.000 0.759 29 E CB 1.344 30.962 29.700 -0.137 0.000 1.164 29 E HN 0.533 nan 8.360 nan 0.000 0.414 30 S N 4.093 119.728 115.700 -0.108 0.000 2.482 30 S HA 0.408 4.954 4.470 0.128 0.000 0.303 30 S C 0.118 174.694 174.600 -0.041 0.000 1.091 30 S CA -0.678 57.483 58.200 -0.066 0.000 1.057 30 S CB 0.842 64.002 63.200 -0.067 0.000 1.031 30 S HN 0.666 nan 8.310 nan 0.000 0.485 31 M N 3.578 123.162 119.600 -0.026 0.000 2.496 31 M HA 0.609 5.166 4.480 0.128 0.000 0.330 31 M C 0.228 176.519 176.300 -0.015 0.000 1.133 31 M CA -0.612 54.678 55.300 -0.016 0.000 0.964 31 M CB 0.429 33.025 32.600 -0.007 0.000 1.401 31 M HN 0.463 nan 8.290 nan 0.000 0.520 32 A N 1.401 124.209 122.820 -0.020 0.000 2.425 32 A HA 0.653 5.049 4.320 0.128 0.000 0.249 32 A C 0.816 178.392 177.584 -0.015 0.000 1.084 32 A CA -0.079 51.947 52.037 -0.017 0.000 0.781 32 A CB -0.108 18.879 19.000 -0.021 0.000 1.019 32 A HN 0.618 nan 8.150 nan 0.000 0.490 33 G N 1.224 110.017 108.800 -0.011 0.000 2.225 33 G HA2 0.361 4.398 3.960 0.128 0.000 0.245 33 G HA3 0.361 4.398 3.960 0.128 0.000 0.245 33 G C 0.493 175.387 174.900 -0.010 0.000 1.249 33 G CA 0.217 45.312 45.100 -0.009 0.000 0.919 33 G HN 0.930 nan 8.290 nan 0.000 0.486 34 K N 0.843 121.238 120.400 -0.008 0.000 3.500 34 K HA -0.154 4.243 4.320 0.128 0.000 0.313 34 K C 0.835 177.429 176.600 -0.009 0.000 1.338 34 K CA 1.215 57.498 56.287 -0.007 0.000 0.963 34 K CB -1.000 31.495 32.500 -0.008 0.000 1.267 34 K HN 0.663 nan 8.250 nan 0.000 0.448 35 R N 0.709 121.201 120.500 -0.013 0.000 2.637 35 R HA 0.092 4.509 4.340 0.128 0.000 0.446 35 R C -0.731 175.555 176.300 -0.023 0.000 1.024 35 R CA -0.267 55.822 56.100 -0.019 0.000 1.080 35 R CB 0.600 30.885 30.300 -0.024 0.000 1.421 35 R HN 0.122 nan 8.270 nan 0.000 0.593 36 E N 2.575 122.765 120.200 -0.017 0.000 1.858 36 E HA 0.111 4.537 4.350 0.128 0.000 0.267 36 E C 0.490 177.077 176.600 -0.023 0.000 1.215 36 E CA 0.320 56.708 56.400 -0.019 0.000 0.952 36 E CB 0.155 29.849 29.700 -0.011 0.000 1.058 36 E HN 0.276 nan 8.360 nan 0.000 0.407 37 M N -1.263 118.313 119.600 -0.040 0.000 2.755 37 M HA 0.679 5.236 4.480 0.128 0.000 0.273 37 M C -1.234 175.010 176.300 -0.094 0.000 1.278 37 M CA -1.286 53.986 55.300 -0.046 0.000 0.819 37 M CB 1.576 34.155 32.600 -0.034 0.000 1.694 37 M HN -0.068 nan 8.290 nan 0.000 0.460 38 V N 1.592 121.444 119.914 -0.103 0.000 2.680 38 V HA 0.671 4.868 4.120 0.128 0.000 0.309 38 V C -0.846 175.147 176.094 -0.169 0.000 1.052 38 V CA -0.537 61.639 62.300 -0.207 0.000 0.908 38 V CB 2.210 33.930 31.823 -0.172 0.000 1.001 38 V HN 0.725 nan 8.190 nan 0.000 0.431 39 I N 5.509 125.928 120.570 -0.253 0.000 2.498 39 I HA 0.610 4.857 4.170 0.128 0.000 0.290 39 I C -0.654 175.338 176.117 -0.207 0.000 1.032 39 I CA -0.606 60.594 61.300 -0.166 0.000 1.073 39 I CB 1.983 39.890 38.000 -0.155 0.000 1.251 39 I HN 0.589 nan 8.210 nan 0.000 0.426 40 I N 2.185 122.688 120.570 -0.112 0.000 2.785 40 I HA 0.847 5.094 4.170 0.128 0.000 0.302 40 I C -0.368 175.631 176.117 -0.196 0.000 1.069 40 I CA -0.373 60.830 61.300 -0.161 0.000 1.045 40 I CB 2.412 40.342 38.000 -0.116 0.000 1.236 40 I HN 0.597 nan 8.210 nan 0.000 0.429 41 T N 0.497 114.855 114.554 -0.326 0.000 2.901 41 T HA 0.743 5.170 4.350 0.128 0.000 0.293 41 T C -0.981 173.425 174.700 -0.491 0.000 1.084 41 T CA -0.571 61.365 62.100 -0.274 0.000 1.008 41 T CB 1.799 70.582 68.868 -0.142 0.000 1.170 41 T HN 0.481 nan 8.240 nan 0.000 0.509 42 F N 0.077 120.058 119.950 0.051 0.000 2.611 42 F HA 0.615 5.228 4.527 0.143 0.000 0.324 42 F C 1.622 177.450 175.800 0.047 0.000 1.061 42 F CA -1.424 56.622 58.000 0.076 0.000 0.954 42 F CB 2.230 41.294 39.000 0.107 0.000 1.301 42 F HN 0.717 nan 8.300 nan 0.000 0.482 43 K N 0.345 120.892 120.400 0.246 0.000 2.160 43 K HA -0.173 4.224 4.320 0.128 0.000 0.206 43 K C 1.795 178.469 176.600 0.124 0.000 1.047 43 K CA 1.923 58.295 56.287 0.143 0.000 0.930 43 K CB -0.121 32.453 32.500 0.124 0.000 0.720 43 K HN 0.710 nan 8.250 nan 0.000 0.450 44 S N -1.163 114.630 115.700 0.155 0.000 2.500 44 S HA -0.001 4.545 4.470 0.128 0.000 0.239 44 S C 1.408 176.061 174.600 0.089 0.000 0.989 44 S CA 0.858 59.124 58.200 0.111 0.000 0.951 44 S CB -0.131 63.136 63.200 0.111 0.000 0.759 44 S HN 0.582 nan 8.310 nan 0.000 0.523 45 G N 0.286 109.141 108.800 0.091 0.000 2.179 45 G HA2 -0.208 3.829 3.960 0.128 0.000 0.220 45 G HA3 -0.208 3.829 3.960 0.128 0.000 0.220 45 G C -0.319 174.575 174.900 -0.009 0.000 0.990 45 G CA -0.077 45.045 45.100 0.037 0.000 0.646 45 G HN 0.598 nan 8.290 nan 0.000 0.517 46 E N 1.037 121.246 120.200 0.016 0.000 2.313 46 E HA 0.542 4.969 4.350 0.128 0.000 0.276 46 E C -0.255 176.163 176.600 -0.303 0.000 1.031 46 E CA 0.214 56.502 56.400 -0.187 0.000 0.857 46 E CB 1.046 30.669 29.700 -0.128 0.000 1.040 46 E HN 0.133 nan 8.360 nan 0.000 0.408 47 T N 3.050 117.239 114.554 -0.609 0.000 2.841 47 T HA 0.556 4.983 4.350 0.128 0.000 0.283 47 T C -1.035 173.199 174.700 -0.776 0.000 1.000 47 T CA -0.611 61.200 62.100 -0.480 0.000 0.977 47 T CB 0.415 69.128 68.868 -0.258 0.000 0.979 47 T HN 0.210 nan 8.240 nan 0.000 0.446 48 F N 1.505 121.441 119.950 -0.025 0.000 2.599 48 F HA 0.590 5.191 4.527 0.123 0.000 0.311 48 F C 0.062 175.849 175.800 -0.022 0.000 1.076 48 F CA -1.095 56.892 58.000 -0.021 0.000 0.937 48 F CB 2.085 41.086 39.000 0.002 0.000 1.282 48 F HN 0.505 nan 8.300 nan 0.000 0.460 49 Q N -0.008 119.916 119.800 0.206 0.000 2.433 49 Q HA 0.852 5.269 4.340 0.128 0.000 0.279 49 Q C -2.060 174.013 176.000 0.123 0.000 1.105 49 Q CA -1.146 54.719 55.803 0.105 0.000 0.815 49 Q CB 2.608 31.385 28.738 0.065 0.000 1.403 49 Q HN 0.423 nan 8.270 nan 0.000 0.435 50 V N 2.083 122.041 119.914 0.073 0.000 2.334 50 V HA 0.206 4.403 4.120 0.128 0.000 0.281 50 V C -0.231 175.901 176.094 0.063 0.000 1.016 50 V CA -0.567 61.781 62.300 0.080 0.000 0.832 50 V CB 0.984 32.834 31.823 0.045 0.000 0.999 50 V HN 0.772 nan 8.190 nan 0.000 0.439 51 E N 2.583 122.844 120.200 0.102 0.000 2.436 51 E HA 0.141 4.567 4.350 0.128 0.000 0.262 51 E C -0.304 176.340 176.600 0.073 0.000 1.063 51 E CA -0.280 56.177 56.400 0.095 0.000 0.944 51 E CB 0.942 30.730 29.700 0.147 0.000 0.950 51 E HN 0.457 nan 8.360 nan 0.000 0.444 52 V N 3.918 123.870 119.914 0.065 0.000 2.740 52 V HA 0.039 4.236 4.120 0.128 0.000 0.303 52 V C -1.999 174.165 176.094 0.117 0.000 1.054 52 V CA -1.299 61.031 62.300 0.049 0.000 1.106 52 V CB 0.360 32.200 31.823 0.029 0.000 0.957 52 V HN 0.613 nan 8.190 nan 0.000 0.486 53 P HA 0.256 nan 4.420 nan 0.000 0.264 53 P C 0.164 177.594 177.300 0.217 0.000 1.183 53 P CA 0.651 63.823 63.100 0.120 0.000 0.763 53 P CB 0.488 32.196 31.700 0.014 0.000 0.807 54 G N 0.360 109.392 108.800 0.386 0.000 2.866 54 G HA2 0.281 4.317 3.960 0.128 0.000 0.289 54 G HA3 0.281 4.317 3.960 0.128 0.000 0.289 54 G C 0.546 175.434 174.900 -0.019 0.000 1.396 54 G CA -0.336 44.797 45.100 0.056 0.000 0.848 54 G HN 0.259 nan 8.290 nan 0.000 0.515 55 S N -0.507 115.148 115.700 -0.074 0.000 2.547 55 S HA -0.097 4.450 4.470 0.128 0.000 0.235 55 S C 2.067 176.594 174.600 -0.122 0.000 0.980 55 S CA 1.704 59.862 58.200 -0.070 0.000 0.941 55 S CB -0.124 63.041 63.200 -0.058 0.000 0.763 55 S HN 0.597 nan 8.310 nan 0.000 0.532 56 Q N 0.158 119.806 119.800 -0.253 0.000 2.408 56 Q HA 0.056 4.472 4.340 0.128 0.000 0.205 56 Q C -0.539 175.277 176.000 -0.306 0.000 0.919 56 Q CA 0.420 56.040 55.803 -0.305 0.000 0.932 56 Q CB -0.411 28.082 28.738 -0.408 0.000 1.058 56 Q HN 0.630 nan 8.270 nan 0.000 0.517 57 H N 1.718 120.736 119.070 -0.087 0.000 2.502 57 H HA 0.399 5.032 4.556 0.128 0.000 0.327 57 H C 0.365 175.676 175.328 -0.028 0.000 1.099 57 H CA -0.722 55.286 56.048 -0.067 0.000 1.323 57 H CB 1.182 30.910 29.762 -0.056 0.000 1.450 57 H HN 0.238 nan 8.280 nan 0.000 0.502 58 I N -0.794 119.851 120.570 0.125 0.000 2.764 58 I HA 0.093 4.339 4.170 0.128 0.000 0.294 58 I C 0.942 177.103 176.117 0.073 0.000 1.045 58 I CA -0.615 60.733 61.300 0.080 0.000 1.340 58 I CB 0.938 38.982 38.000 0.074 0.000 1.436 58 I HN 0.555 nan 8.210 nan 0.000 0.567 59 D N 2.233 122.663 120.400 0.051 0.000 2.133 59 D HA -0.215 4.501 4.640 0.128 0.000 0.192 59 D C 2.260 178.579 176.300 0.032 0.000 1.001 59 D CA 2.398 56.420 54.000 0.037 0.000 0.844 59 D CB 0.029 40.847 40.800 0.029 0.000 0.944 59 D HN 0.830 nan 8.370 nan 0.000 0.447 60 S N -0.123 115.600 115.700 0.039 0.000 2.440 60 S HA -0.184 4.363 4.470 0.128 0.000 0.238 60 S C 1.804 176.423 174.600 0.033 0.000 1.010 60 S CA 0.839 59.060 58.200 0.036 0.000 0.972 60 S CB -0.341 62.886 63.200 0.046 0.000 0.774 60 S HN 0.358 nan 8.310 nan 0.000 0.501 61 Q N 0.789 120.612 119.800 0.037 0.000 2.311 61 Q HA 0.089 4.506 4.340 0.128 0.000 0.203 61 Q C 2.042 178.015 176.000 -0.045 0.000 0.954 61 Q CA 0.638 56.450 55.803 0.015 0.000 0.885 61 Q CB -0.090 28.671 28.738 0.039 0.000 0.963 61 Q HN 0.627 nan 8.270 nan 0.000 0.471 62 K N 1.128 121.507 120.400 -0.036 0.000 2.032 62 K HA -0.222 4.175 4.320 0.128 0.000 0.209 62 K C 2.003 178.579 176.600 -0.040 0.000 1.048 62 K CA 1.867 58.122 56.287 -0.054 0.000 0.927 62 K CB -0.056 32.431 32.500 -0.022 0.000 0.712 62 K HN 0.129 nan 8.250 nan 0.000 0.441 63 K N 0.584 120.974 120.400 -0.017 0.000 2.097 63 K HA -0.014 4.383 4.320 0.128 0.000 0.205 63 K C 2.001 178.596 176.600 -0.009 0.000 1.050 63 K CA 1.381 57.663 56.287 -0.009 0.000 0.938 63 K CB -0.316 32.185 32.500 0.002 0.000 0.718 63 K HN 0.054 nan 8.250 nan 0.000 0.442 64 A N 1.338 124.152 122.820 -0.009 0.000 1.969 64 A HA 0.022 4.419 4.320 0.128 0.000 0.218 64 A C 2.222 179.798 177.584 -0.014 0.000 1.169 64 A CA 1.108 53.144 52.037 -0.003 0.000 0.635 64 A CB -0.634 18.373 19.000 0.011 0.000 0.810 64 A HN 0.309 nan 8.150 nan 0.000 0.445 65 I N -0.275 120.266 120.570 -0.047 0.000 2.179 65 I HA -0.206 4.040 4.170 0.128 0.000 0.242 65 I C 2.365 178.464 176.117 -0.029 0.000 1.088 65 I CA 1.213 62.474 61.300 -0.065 0.000 1.357 65 I CB -0.257 37.647 38.000 -0.160 0.000 1.051 65 I HN 0.293 nan 8.210 nan 0.000 0.409 66 E N 0.439 120.624 120.200 -0.024 0.000 2.106 66 E HA -0.236 4.191 4.350 0.128 0.000 0.192 66 E C 2.098 178.704 176.600 0.009 0.000 0.984 66 E CA 0.930 57.327 56.400 -0.005 0.000 0.806 66 E CB -0.411 29.286 29.700 -0.005 0.000 0.750 66 E HN 0.451 nan 8.360 nan 0.000 0.458 67 R N 0.315 120.818 120.500 0.006 0.000 2.073 67 R HA -0.130 4.287 4.340 0.128 0.000 0.234 67 R C 2.326 178.639 176.300 0.021 0.000 1.134 67 R CA 1.657 57.765 56.100 0.013 0.000 0.952 67 R CB -0.226 30.080 30.300 0.010 0.000 0.850 67 R HN 0.063 nan 8.270 nan 0.000 0.433 68 M N 1.350 120.962 119.600 0.020 0.000 2.108 68 M HA -0.150 4.407 4.480 0.128 0.000 0.261 68 M C 1.663 177.993 176.300 0.051 0.000 1.066 68 M CA 1.854 57.172 55.300 0.030 0.000 1.107 68 M CB -0.063 32.553 32.600 0.027 0.000 1.356 68 M HN 0.053 nan 8.290 nan 0.000 0.406 69 K N -0.261 120.169 120.400 0.050 0.000 2.057 69 K HA -0.158 4.239 4.320 0.128 0.000 0.207 69 K C 1.667 178.328 176.600 0.101 0.000 1.049 69 K CA 1.544 57.881 56.287 0.082 0.000 0.931 69 K CB -0.384 32.153 32.500 0.062 0.000 0.714 69 K HN 0.377 nan 8.250 nan 0.000 0.440 70 D N 0.184 120.621 120.400 0.062 0.000 2.123 70 D HA -0.125 4.592 4.640 0.128 0.000 0.196 70 D C 1.873 178.199 176.300 0.043 0.000 0.992 70 D CA 1.369 55.397 54.000 0.047 0.000 0.833 70 D CB -0.437 40.379 40.800 0.028 0.000 0.954 70 D HN 0.133 nan 8.370 nan 0.000 0.455 71 T N 1.065 115.646 114.554 0.046 0.000 2.746 71 T HA -0.068 4.358 4.350 0.128 0.000 0.267 71 T C 2.207 176.945 174.700 0.065 0.000 1.039 71 T CA 0.570 62.696 62.100 0.043 0.000 1.142 71 T CB -0.270 68.621 68.868 0.037 0.000 0.866 71 T HN 0.125 nan 8.240 nan 0.000 0.444 72 L N 0.610 121.895 121.223 0.102 0.000 2.083 72 L HA -0.055 4.361 4.340 0.128 0.000 0.209 72 L C 2.923 179.878 176.870 0.142 0.000 1.083 72 L CA 1.200 56.135 54.840 0.157 0.000 0.752 72 L CB -0.525 41.657 42.059 0.203 0.000 0.899 72 L HN 0.180 nan 8.230 nan 0.000 0.433 73 R N 0.601 121.143 120.500 0.070 0.000 2.066 73 R HA -0.197 4.220 4.340 0.128 0.000 0.232 73 R C 2.265 178.484 176.300 -0.135 0.000 1.131 73 R CA 1.711 57.653 56.100 -0.263 0.000 0.955 73 R CB -0.296 29.870 30.300 -0.224 0.000 0.851 73 R HN 0.221 nan 8.270 nan 0.000 0.432 74 I N 1.194 121.737 120.570 -0.044 0.000 2.546 74 I HA -0.134 4.112 4.170 0.128 0.000 0.255 74 I C 1.636 177.744 176.117 -0.015 0.000 1.163 74 I CA 1.495 62.776 61.300 -0.033 0.000 1.457 74 I CB -0.217 37.772 38.000 -0.019 0.000 1.092 74 I HN 0.138 nan 8.210 nan 0.000 0.434 75 T N -0.419 114.147 114.554 0.021 0.000 2.777 75 T HA -0.228 4.198 4.350 0.128 0.000 0.266 75 T C 1.727 176.445 174.700 0.030 0.000 1.040 75 T CA 1.908 64.031 62.100 0.038 0.000 1.141 75 T CB -0.538 68.378 68.868 0.080 0.000 0.868 75 T HN 0.458 nan 8.240 nan 0.000 0.444 76 Y N 1.924 122.188 120.300 -0.060 0.000 2.114 76 Y HA -0.052 4.497 4.550 -0.002 0.000 0.284 76 Y C 1.988 177.832 175.900 -0.093 0.000 1.143 76 Y CA 1.165 59.217 58.100 -0.079 0.000 1.135 76 Y CB -0.584 37.789 38.460 -0.145 0.000 0.980 76 Y HN 0.096 nan 8.280 nan 0.000 0.499 77 L N -0.208 120.914 121.223 -0.169 0.000 2.191 77 L HA -0.186 4.231 4.340 0.128 0.000 0.212 77 L C 2.120 178.868 176.870 -0.203 0.000 1.103 77 L CA 1.865 56.579 54.840 -0.210 0.000 0.769 77 L CB -0.904 41.105 42.059 -0.083 0.000 0.908 77 L HN 0.429 nan 8.230 nan 0.000 0.438 78 T N -4.732 109.733 114.554 -0.148 0.000 3.086 78 T HA 0.105 4.532 4.350 0.128 0.000 0.250 78 T C 0.634 175.267 174.700 -0.111 0.000 1.074 78 T CA -0.225 61.811 62.100 -0.106 0.000 0.988 78 T CB 0.007 68.840 68.868 -0.059 0.000 0.988 78 T HN 0.355 nan 8.240 nan 0.000 0.530 79 E N 0.830 120.929 120.200 -0.168 0.000 2.539 79 E HA -0.152 4.274 4.350 0.128 0.000 0.253 79 E C -0.705 175.868 176.600 -0.047 0.000 1.145 79 E CA 0.483 56.805 56.400 -0.131 0.000 0.738 79 E CB -2.210 27.418 29.700 -0.120 0.000 1.308 79 E HN 0.522 nan 8.360 nan 0.000 0.409 80 T N 0.909 115.448 114.554 -0.025 0.000 2.884 80 T HA 0.159 4.586 4.350 0.128 0.000 0.298 80 T C 0.418 175.145 174.700 0.044 0.000 0.998 80 T CA -0.254 61.850 62.100 0.007 0.000 1.124 80 T CB 0.995 69.868 68.868 0.008 0.000 0.931 80 T HN 0.091 nan 8.240 nan 0.000 0.531 81 K N 2.995 123.420 120.400 0.041 0.000 2.368 81 K HA 0.265 4.662 4.320 0.128 0.000 0.282 81 K C -0.241 176.393 176.600 0.058 0.000 1.035 81 K CA -0.140 56.181 56.287 0.058 0.000 0.973 81 K CB 0.318 32.838 32.500 0.032 0.000 0.957 81 K HN 0.522 nan 8.250 nan 0.000 0.474 82 I N 3.657 124.277 120.570 0.083 0.000 2.331 82 I HA -0.001 4.246 4.170 0.128 0.000 0.292 82 I C 0.836 176.938 176.117 -0.026 0.000 0.998 82 I CA -0.278 61.052 61.300 0.049 0.000 1.267 82 I CB 1.529 39.597 38.000 0.112 0.000 1.386 82 I HN 0.804 nan 8.210 nan 0.000 0.476 83 D N 5.858 126.239 120.400 -0.030 0.000 2.121 83 D HA 0.030 4.747 4.640 0.128 0.000 0.209 83 D C 0.235 176.492 176.300 -0.071 0.000 0.981 83 D CA 1.664 55.638 54.000 -0.044 0.000 0.875 83 D CB 0.499 41.281 40.800 -0.030 0.000 1.016 83 D HN 0.413 nan 8.370 nan 0.000 0.452 84 K N -0.664 119.693 120.400 -0.072 0.000 2.444 84 K HA 0.604 5.001 4.320 0.128 0.000 0.252 84 K C -1.080 175.451 176.600 -0.115 0.000 0.993 84 K CA -0.804 55.432 56.287 -0.085 0.000 0.847 84 K CB 2.584 35.047 32.500 -0.063 0.000 1.340 84 K HN 0.027 nan 8.250 nan 0.000 0.446 85 L N 1.110 122.248 121.223 -0.141 0.000 2.410 85 L HA 0.431 4.848 4.340 0.128 0.000 0.270 85 L C -1.007 175.764 176.870 -0.164 0.000 0.983 85 L CA -1.045 53.663 54.840 -0.221 0.000 0.822 85 L CB 2.044 43.820 42.059 -0.471 0.000 1.285 85 L HN 0.717 nan 8.230 nan 0.000 0.409 86 c N 5.257 123.740 118.600 -0.196 0.000 2.255 86 c HA 0.776 5.423 4.570 0.128 0.000 0.326 86 c C 0.079 173.992 174.090 -0.296 0.000 1.258 86 c CA -0.398 55.809 56.329 -0.203 0.000 1.676 86 c CB 0.076 42.445 42.510 -0.235 0.000 2.314 86 c HN 0.595 nan 8.230 nan 0.000 0.509 87 V N 4.346 124.145 119.914 -0.192 0.000 2.914 87 V HA 0.703 4.900 4.120 0.128 0.000 0.314 87 V C -0.819 175.227 176.094 -0.080 0.000 1.084 87 V CA -0.873 61.339 62.300 -0.146 0.000 0.963 87 V CB 1.715 33.558 31.823 0.034 0.000 1.025 87 V HN 0.904 nan 8.190 nan 0.000 0.432 88 W N 3.742 125.086 121.300 0.072 0.000 2.335 88 W HA 0.354 5.089 4.660 0.125 0.000 0.306 88 W C 0.511 177.096 176.519 0.111 0.000 1.216 88 W CA -0.218 57.171 57.345 0.074 0.000 1.237 88 W CB 1.390 30.876 29.460 0.044 0.000 1.243 88 W HN 0.993 nan 8.180 nan 0.000 0.493 89 N N 1.595 120.484 118.700 0.314 0.000 2.276 89 N HA -0.137 4.680 4.740 0.128 0.000 0.212 89 N C 0.267 175.888 175.510 0.185 0.000 1.127 89 N CA 0.027 53.224 53.050 0.247 0.000 0.834 89 N CB -0.554 38.066 38.487 0.221 0.000 1.014 89 N HN 0.286 nan 8.380 nan 0.000 0.491 90 N N -0.234 118.575 118.700 0.182 0.000 2.279 90 N HA 0.118 4.935 4.740 0.128 0.000 0.226 90 N C -0.662 174.897 175.510 0.082 0.000 1.126 90 N CA -0.069 53.047 53.050 0.110 0.000 0.846 90 N CB 0.364 38.903 38.487 0.087 0.000 1.050 90 N HN -0.055 nan 8.380 nan 0.000 0.502 91 K N -0.446 120.020 120.400 0.111 0.000 2.426 91 K HA 0.536 4.933 4.320 0.128 0.000 0.251 91 K C -1.232 175.416 176.600 0.081 0.000 0.941 91 K CA -0.366 55.970 56.287 0.082 0.000 0.808 91 K CB 2.056 34.618 32.500 0.103 0.000 1.265 91 K HN -0.069 nan 8.250 nan 0.000 0.432 92 T N 3.866 118.448 114.554 0.046 0.000 2.847 92 T HA 0.452 4.878 4.350 0.128 0.000 0.291 92 T C -2.364 172.343 174.700 0.010 0.000 0.998 92 T CA -1.329 60.787 62.100 0.026 0.000 0.967 92 T CB 1.234 70.109 68.868 0.013 0.000 0.954 92 T HN 0.425 nan 8.240 nan 0.000 0.441 93 P HA 0.216 nan 4.420 nan 0.000 0.275 93 P C -0.276 177.064 177.300 0.068 0.000 1.266 93 P CA -0.638 62.454 63.100 -0.013 0.000 0.793 93 P CB 0.714 32.373 31.700 -0.069 0.000 1.074 94 N N -0.559 118.201 118.700 0.100 0.000 2.407 94 N HA 0.088 4.905 4.740 0.128 0.000 0.250 94 N C 0.200 175.904 175.510 0.323 0.000 1.236 94 N CA 0.129 53.331 53.050 0.254 0.000 0.879 94 N CB 0.214 38.918 38.487 0.361 0.000 1.088 94 N HN 0.317 nan 8.380 nan 0.000 0.450 95 S N 2.261 118.156 115.700 0.325 0.000 2.499 95 S HA 0.325 4.871 4.470 0.128 0.000 0.279 95 S C -0.036 174.762 174.600 0.330 0.000 1.219 95 S CA -0.836 57.575 58.200 0.351 0.000 1.062 95 S CB 0.272 63.718 63.200 0.409 0.000 0.978 95 S HN 0.314 nan 8.310 nan 0.000 0.489 96 I N 4.757 125.451 120.570 0.207 0.000 2.517 96 I HA 0.182 4.429 4.170 0.128 0.000 0.285 96 I C 1.143 177.256 176.117 -0.007 0.000 1.106 96 I CA -0.215 61.099 61.300 0.023 0.000 1.402 96 I CB 1.021 39.020 38.000 -0.003 0.000 1.399 96 I HN 0.849 nan 8.210 nan 0.000 0.535 97 A N 5.468 128.057 122.820 -0.385 0.000 1.993 97 A HA 0.708 5.104 4.320 0.128 0.000 0.207 97 A C 0.826 178.191 177.584 -0.366 0.000 1.224 97 A CA 0.702 52.302 52.037 -0.728 0.000 0.749 97 A CB 0.303 18.350 19.000 -1.588 0.000 0.884 97 A HN 0.750 nan 8.150 nan 0.000 0.467 98 A N -0.312 122.335 122.820 -0.290 0.000 2.612 98 A HA 0.638 5.035 4.320 0.128 0.000 0.293 98 A C -1.149 176.350 177.584 -0.142 0.000 1.075 98 A CA -0.165 51.766 52.037 -0.176 0.000 0.680 98 A CB 0.985 19.885 19.000 -0.168 0.000 1.279 98 A HN 0.988 nan 8.150 nan 0.000 0.411 99 I N -0.977 119.540 120.570 -0.089 0.000 2.865 99 I HA 0.899 5.146 4.170 0.128 0.000 0.302 99 I C -0.645 175.444 176.117 -0.048 0.000 1.140 99 I CA -0.508 60.748 61.300 -0.072 0.000 1.021 99 I CB 1.682 39.660 38.000 -0.038 0.000 1.233 99 I HN 1.041 nan 8.210 nan 0.000 0.427 100 S N 5.440 121.114 115.700 -0.043 0.000 2.548 100 S HA 0.883 5.430 4.470 0.128 0.000 0.286 100 S C -0.822 173.767 174.600 -0.018 0.000 1.098 100 S CA -0.843 57.340 58.200 -0.029 0.000 0.930 100 S CB 2.332 65.512 63.200 -0.033 0.000 1.070 100 S HN 0.755 nan 8.310 nan 0.000 0.480 101 M N 1.900 121.494 119.600 -0.009 0.000 2.446 101 M HA 0.545 5.102 4.480 0.128 0.000 0.294 101 M C -1.100 175.198 176.300 -0.003 0.000 1.158 101 M CA -0.444 54.855 55.300 -0.000 0.000 0.899 101 M CB 2.824 35.430 32.600 0.010 0.000 1.687 101 M HN 0.830 nan 8.290 nan 0.000 0.455 102 K N 3.170 123.568 120.400 -0.003 0.000 2.615 102 K HA 0.528 4.925 4.320 0.128 0.000 0.249 102 K C -1.392 175.207 176.600 -0.001 0.000 0.977 102 K CA -0.329 55.956 56.287 -0.004 0.000 0.833 102 K CB 0.990 33.485 32.500 -0.008 0.000 1.208 102 K HN 0.877 nan 8.250 nan 0.000 0.443 103 N N 0.000 118.700 118.700 -0.000 0.000 1.763 103 N HA 0.000 4.817 4.740 0.128 0.000 0.220 103 N CA 0.000 53.050 53.050 0.000 0.000 0.885 103 N CB 0.000 38.487 38.487 0.000 0.000 1.341 103 N HN 0.000 nan 8.380 nan 0.000 0.667