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 3kov_1_I DATA FIRST_RESID 2 DATA SEQUENCE GRKKIQITRI MDERNRQVTF TKRKFGLMKK AYELSVLCDC EIALIIFNSS DATA SEQUENCE NKLFQYASTD MDKVLLKYTE YNEPHESRTN SDIVEALNKK 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 2 G C 0.000 174.900 174.900 0.000 0.000 0.946 2 G CA 0.000 45.100 45.100 -0.000 0.000 0.502 3 R N -0.065 120.436 120.500 0.001 0.000 2.133 3 R HA -0.064 4.276 4.340 -0.000 0.000 0.245 3 R C 0.725 177.025 176.300 0.001 0.000 1.137 3 R CA 1.287 57.387 56.100 0.001 0.000 0.947 3 R CB -0.773 29.528 30.300 0.001 0.000 0.865 3 R HN 0.478 nan 8.270 nan 0.000 0.437 4 K N 0.787 121.188 120.400 0.001 0.000 2.203 4 K HA 0.264 4.584 4.320 -0.000 0.000 0.251 4 K C -0.214 176.386 176.600 0.000 0.000 0.944 4 K CA -0.689 55.599 56.287 0.001 0.000 0.829 4 K CB 2.370 34.871 32.500 0.002 0.000 1.125 4 K HN -0.114 nan 8.250 nan 0.000 0.430 5 K N 3.161 123.561 120.400 0.000 0.000 2.202 5 K HA 0.231 4.551 4.320 -0.000 0.000 0.264 5 K C -0.272 176.329 176.600 0.000 0.000 1.010 5 K CA -0.468 55.819 56.287 -0.000 0.000 0.940 5 K CB 0.528 33.027 32.500 -0.001 0.000 0.983 5 K HN 0.521 nan 8.250 nan 0.000 0.475 6 I N 0.172 120.742 120.570 0.000 0.000 2.730 6 I HA 0.327 4.497 4.170 -0.000 0.000 0.298 6 I C -1.191 174.927 176.117 0.002 0.000 1.089 6 I CA -0.959 60.342 61.300 0.002 0.000 1.041 6 I CB 1.667 39.669 38.000 0.003 0.000 1.235 6 I HN 0.568 nan 8.210 nan 0.000 0.423 7 Q N 4.366 124.168 119.800 0.003 0.000 2.279 7 Q HA 0.433 4.773 4.340 -0.000 0.000 0.256 7 Q C -0.118 175.885 176.000 0.005 0.000 0.937 7 Q CA -0.726 55.079 55.803 0.003 0.000 0.933 7 Q CB 1.985 30.726 28.738 0.004 0.000 1.189 7 Q HN 0.528 nan 8.270 nan 0.000 0.417 8 I N 3.842 124.414 120.570 0.004 0.000 2.671 8 I HA 0.004 4.174 4.170 -0.000 0.000 0.285 8 I C 0.346 176.469 176.117 0.009 0.000 1.148 8 I CA 0.868 62.172 61.300 0.006 0.000 1.386 8 I CB -1.553 36.449 38.000 0.004 0.000 1.406 8 I HN 0.577 nan 8.210 nan 0.000 0.540 9 T N 3.252 117.812 114.554 0.011 0.000 2.927 9 T HA 0.213 4.563 4.350 -0.000 0.000 0.350 9 T C -0.300 174.409 174.700 0.016 0.000 1.746 9 T CA -1.149 60.958 62.100 0.012 0.000 1.081 9 T CB 1.379 70.253 68.868 0.010 0.000 1.551 9 T HN 0.643 nan 8.240 nan 0.000 0.489 10 R N 1.737 122.247 120.500 0.017 0.000 2.488 10 R HA 0.065 4.405 4.340 -0.000 0.000 0.317 10 R C 0.087 176.397 176.300 0.016 0.000 0.941 10 R CA -0.389 55.722 56.100 0.019 0.000 1.076 10 R CB -0.071 30.239 30.300 0.016 0.000 0.917 10 R HN 0.530 nan 8.270 nan 0.000 0.407 11 I N 7.063 127.645 120.570 0.020 0.000 2.769 11 I HA -0.160 4.010 4.170 -0.000 0.000 0.285 11 I C 1.496 177.621 176.117 0.012 0.000 1.173 11 I CA 0.503 61.813 61.300 0.017 0.000 1.389 11 I CB 0.076 38.090 38.000 0.023 0.000 1.404 11 I HN 0.760 nan 8.210 nan 0.000 0.544 12 M N 3.365 122.971 119.600 0.009 0.000 2.319 12 M HA -0.077 4.403 4.480 -0.000 0.000 0.265 12 M C 0.681 176.984 176.300 0.005 0.000 1.068 12 M CA 0.714 56.018 55.300 0.006 0.000 1.118 12 M CB -1.066 31.537 32.600 0.005 0.000 1.395 12 M HN 0.481 nan 8.290 nan 0.000 0.435 13 D N 1.915 122.319 120.400 0.006 0.000 2.348 13 D HA -0.006 4.634 4.640 -0.000 0.000 0.259 13 D C 1.016 177.318 176.300 0.005 0.000 1.296 13 D CA 0.226 54.230 54.000 0.005 0.000 0.931 13 D CB 0.555 41.359 40.800 0.007 0.000 1.067 13 D HN 0.021 nan 8.370 nan 0.000 0.503 14 E N 3.069 123.269 120.200 0.001 0.000 2.301 14 E HA -0.247 4.103 4.350 -0.000 0.000 0.202 14 E C 1.442 178.041 176.600 -0.002 0.000 1.017 14 E CA 0.934 57.331 56.400 -0.004 0.000 0.831 14 E CB 0.125 29.821 29.700 -0.006 0.000 0.742 14 E HN 0.603 nan 8.360 nan 0.000 0.491 15 R N -0.156 120.346 120.500 0.003 0.000 2.074 15 R HA 0.052 4.392 4.340 -0.000 0.000 0.218 15 R C 2.198 178.507 176.300 0.015 0.000 1.137 15 R CA 0.421 56.525 56.100 0.007 0.000 0.998 15 R CB -0.120 30.184 30.300 0.007 0.000 0.895 15 R HN 0.028 nan 8.270 nan 0.000 0.442 16 N N 1.391 120.100 118.700 0.015 0.000 2.223 16 N HA -0.197 4.543 4.740 -0.000 0.000 0.185 16 N C 1.705 177.234 175.510 0.031 0.000 1.016 16 N CA 1.181 54.244 53.050 0.021 0.000 0.863 16 N CB 0.028 38.524 38.487 0.016 0.000 0.983 16 N HN 0.133 nan 8.380 nan 0.000 0.429 17 R N 0.569 121.086 120.500 0.028 0.000 2.082 17 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 17 R C 2.153 178.489 176.300 0.061 0.000 1.136 17 R CA 1.457 57.580 56.100 0.039 0.000 0.935 17 R CB -0.340 29.970 30.300 0.017 0.000 0.842 17 R HN 0.158 nan 8.270 nan 0.000 0.430 18 Q N 0.182 119.999 119.800 0.028 0.000 2.181 18 Q HA -0.120 4.220 4.340 -0.000 0.000 0.205 18 Q C 2.046 178.100 176.000 0.091 0.000 0.980 18 Q CA 1.794 57.612 55.803 0.026 0.000 0.862 18 Q CB 0.076 28.811 28.738 -0.004 0.000 0.905 18 Q HN 0.354 nan 8.270 nan 0.000 0.429 19 V N -0.236 119.719 119.914 0.068 0.000 2.283 19 V HA -0.192 3.928 4.120 -0.000 0.000 0.243 19 V C 2.341 178.479 176.094 0.073 0.000 1.039 19 V CA 2.042 64.379 62.300 0.062 0.000 1.016 19 V CB -1.057 30.788 31.823 0.036 0.000 0.650 19 V HN 0.308 nan 8.190 nan 0.000 0.449 20 T N 0.506 115.100 114.554 0.068 0.000 2.699 20 T HA -0.249 4.101 4.350 -0.000 0.000 0.268 20 T C 1.660 176.395 174.700 0.059 0.000 1.036 20 T CA 2.222 64.353 62.100 0.052 0.000 1.147 20 T CB -0.481 68.415 68.868 0.046 0.000 0.862 20 T HN 0.436 nan 8.240 nan 0.000 0.446 21 F N 2.083 122.004 119.950 -0.048 0.000 2.043 21 F HA -0.240 4.286 4.527 -0.000 0.000 0.297 21 F C 2.488 178.230 175.800 -0.097 0.000 1.121 21 F CA 1.890 59.839 58.000 -0.086 0.000 1.199 21 F CB -0.909 38.025 39.000 -0.110 0.000 0.968 21 F HN 0.068 nan 8.300 nan 0.000 0.478 22 T N 0.912 115.532 114.554 0.111 0.000 2.720 22 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 22 T C 1.896 176.560 174.700 -0.059 0.000 1.037 22 T CA 1.869 63.976 62.100 0.012 0.000 1.144 22 T CB -0.268 68.658 68.868 0.097 0.000 0.864 22 T HN 0.290 nan 8.240 nan 0.000 0.444 23 K N 0.829 121.215 120.400 -0.024 0.000 1.984 23 K HA -0.006 4.314 4.320 -0.000 0.000 0.209 23 K C 2.655 179.251 176.600 -0.007 0.000 1.046 23 K CA 1.110 57.398 56.287 0.003 0.000 0.934 23 K CB -0.194 32.311 32.500 0.008 0.000 0.717 23 K HN 0.197 nan 8.250 nan 0.000 0.438 24 R N 1.262 121.716 120.500 -0.077 0.000 2.092 24 R HA -0.114 4.226 4.340 -0.000 0.000 0.231 24 R C 2.358 178.551 176.300 -0.178 0.000 1.119 24 R CA 1.299 57.334 56.100 -0.109 0.000 0.970 24 R CB -0.151 30.081 30.300 -0.113 0.000 0.864 24 R HN 0.157 nan 8.270 nan 0.000 0.440 25 K N 0.287 120.499 120.400 -0.312 0.000 2.113 25 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 25 K C 1.803 178.307 176.600 -0.160 0.000 1.047 25 K CA 1.627 57.690 56.287 -0.373 0.000 0.928 25 K CB -0.222 31.876 32.500 -0.669 0.000 0.716 25 K HN 0.085 nan 8.250 nan 0.000 0.446 26 F N 0.895 120.724 119.950 -0.202 0.000 2.163 26 F HA 0.076 4.603 4.527 -0.000 0.000 0.297 26 F C 1.966 177.692 175.800 -0.124 0.000 1.094 26 F CA 1.637 59.557 58.000 -0.135 0.000 1.290 26 F CB -0.804 38.139 39.000 -0.095 0.000 1.017 26 F HN 0.093 nan 8.300 nan 0.000 0.483 27 G N 0.987 109.672 108.800 -0.191 0.000 2.446 27 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.217 27 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.217 27 G C 1.637 176.358 174.900 -0.298 0.000 1.168 27 G CA 1.019 45.963 45.100 -0.261 0.000 0.771 27 G HN 0.383 nan 8.290 nan 0.000 0.551 28 L N 0.759 121.838 121.223 -0.241 0.000 1.971 28 L HA -0.081 4.259 4.340 -0.000 0.000 0.215 28 L C 3.012 179.696 176.870 -0.310 0.000 1.072 28 L CA 1.880 56.581 54.840 -0.232 0.000 0.758 28 L CB -0.623 41.316 42.059 -0.201 0.000 0.889 28 L HN 0.282 nan 8.230 nan 0.000 0.433 29 M N -1.180 118.202 119.600 -0.363 0.000 2.159 29 M HA -0.249 4.231 4.480 -0.000 0.000 0.263 29 M C 2.272 178.248 176.300 -0.540 0.000 1.063 29 M CA 1.783 56.783 55.300 -0.500 0.000 1.110 29 M CB -0.524 31.875 32.600 -0.335 0.000 1.374 29 M HN 0.259 nan 8.290 nan 0.000 0.411 30 K N 0.782 120.850 120.400 -0.553 0.000 2.002 30 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 30 K C 2.074 178.557 176.600 -0.195 0.000 1.048 30 K CA 1.283 57.325 56.287 -0.409 0.000 0.930 30 K CB 0.091 32.249 32.500 -0.570 0.000 0.714 30 K HN 0.041 nan 8.250 nan 0.000 0.438 31 K N 0.611 120.868 120.400 -0.238 0.000 2.015 31 K HA -0.186 4.134 4.320 -0.000 0.000 0.216 31 K C 2.212 178.693 176.600 -0.199 0.000 1.052 31 K CA 1.670 57.846 56.287 -0.185 0.000 0.937 31 K CB -0.881 31.518 32.500 -0.168 0.000 0.719 31 K HN 0.333 nan 8.250 nan 0.000 0.446 32 A N 1.104 123.765 122.820 -0.264 0.000 1.903 32 A HA -0.267 4.053 4.320 -0.000 0.000 0.219 32 A C 2.218 179.683 177.584 -0.198 0.000 1.191 32 A CA 2.153 54.028 52.037 -0.270 0.000 0.638 32 A CB -1.061 17.648 19.000 -0.486 0.000 0.823 32 A HN 0.481 nan 8.150 nan 0.000 0.451 33 Y N 1.068 121.137 120.300 -0.385 0.000 2.053 33 Y HA -0.255 4.295 4.550 -0.000 0.000 0.277 33 Y C 2.143 178.008 175.900 -0.058 0.000 1.159 33 Y CA 2.307 60.322 58.100 -0.142 0.000 1.125 33 Y CB -0.790 37.575 38.460 -0.159 0.000 0.969 33 Y HN 0.523 nan 8.280 nan 0.000 0.492 34 E N -0.097 119.759 120.200 -0.574 0.000 2.077 34 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 34 E C 2.125 178.521 176.600 -0.339 0.000 0.989 34 E CA 1.240 57.267 56.400 -0.622 0.000 0.800 34 E CB -0.423 29.072 29.700 -0.342 0.000 0.746 34 E HN 0.455 nan 8.360 nan 0.000 0.452 35 L N 1.380 122.477 121.223 -0.210 0.000 1.989 35 L HA -0.214 4.126 4.340 -0.000 0.000 0.211 35 L C 2.461 179.272 176.870 -0.100 0.000 1.071 35 L CA 2.331 57.094 54.840 -0.127 0.000 0.749 35 L CB -1.067 40.939 42.059 -0.089 0.000 0.890 35 L HN 0.083 nan 8.230 nan 0.000 0.431 36 S N -1.319 114.340 115.700 -0.067 0.000 2.389 36 S HA -0.221 4.249 4.470 -0.000 0.000 0.231 36 S C 1.860 176.431 174.600 -0.048 0.000 1.052 36 S CA 2.242 60.438 58.200 -0.007 0.000 1.053 36 S CB -0.752 62.513 63.200 0.108 0.000 0.886 36 S HN 0.320 nan 8.310 nan 0.000 0.456 37 V N 1.394 121.226 119.914 -0.138 0.000 2.374 37 V HA 0.074 4.194 4.120 -0.000 0.000 0.241 37 V C 2.534 178.564 176.094 -0.106 0.000 1.034 37 V CA 1.448 63.669 62.300 -0.132 0.000 1.037 37 V CB -0.727 30.940 31.823 -0.261 0.000 0.682 37 V HN 0.462 nan 8.190 nan 0.000 0.463 38 L N -0.288 120.852 121.223 -0.138 0.000 2.043 38 L HA -0.262 4.078 4.340 -0.000 0.000 0.212 38 L C 1.985 178.818 176.870 -0.061 0.000 1.075 38 L CA 1.618 56.400 54.840 -0.095 0.000 0.752 38 L CB -0.478 41.519 42.059 -0.103 0.000 0.891 38 L HN 0.435 nan 8.230 nan 0.000 0.432 39 C N -1.266 118.001 119.300 -0.055 0.000 3.104 39 C HA 0.203 4.663 4.460 -0.000 0.000 0.284 39 C C 0.891 175.868 174.990 -0.021 0.000 1.326 39 C CA -0.679 58.318 59.018 -0.034 0.000 1.725 39 C CB -0.785 26.936 27.740 -0.032 0.000 2.156 39 C HN 0.633 nan 8.230 nan 0.000 0.638 40 D N 0.828 121.215 120.400 -0.021 0.000 2.723 40 D HA -0.180 4.460 4.640 -0.000 0.000 0.236 40 D C 0.036 176.335 176.300 -0.002 0.000 1.138 40 D CA 0.921 54.916 54.000 -0.008 0.000 0.676 40 D CB -1.391 39.406 40.800 -0.005 0.000 1.069 40 D HN 0.695 nan 8.370 nan 0.000 0.430 41 C N -0.957 118.341 119.300 -0.002 0.000 2.470 41 C HA 0.825 5.285 4.460 -0.000 0.000 0.341 41 C C 0.406 175.405 174.990 0.015 0.000 1.190 41 C CA -1.119 57.902 59.018 0.005 0.000 1.904 41 C CB 1.719 29.459 27.740 0.000 0.000 2.354 41 C HN 0.308 nan 8.230 nan 0.000 0.509 42 E N 1.056 121.264 120.200 0.014 0.000 2.174 42 E HA 0.626 4.976 4.350 -0.000 0.000 0.282 42 E C -0.792 175.821 176.600 0.021 0.000 0.992 42 E CA -0.040 56.368 56.400 0.014 0.000 0.803 42 E CB 1.253 30.955 29.700 0.004 0.000 1.090 42 E HN 0.589 nan 8.360 nan 0.000 0.396 43 I N 1.807 122.403 120.570 0.044 0.000 2.545 43 I HA 0.561 4.730 4.170 -0.000 0.000 0.292 43 I C -0.635 175.515 176.117 0.056 0.000 1.040 43 I CA -0.920 60.432 61.300 0.087 0.000 1.068 43 I CB 2.036 40.154 38.000 0.197 0.000 1.251 43 I HN 0.473 nan 8.210 nan 0.000 0.424 44 A N 6.148 128.994 122.820 0.043 0.000 2.374 44 A HA 0.827 5.147 4.320 -0.000 0.000 0.305 44 A C -1.602 176.016 177.584 0.057 0.000 1.053 44 A CA -0.433 51.609 52.037 0.008 0.000 0.726 44 A CB 1.667 20.640 19.000 -0.046 0.000 1.229 44 A HN 0.560 nan 8.150 nan 0.000 0.431 45 L N 3.154 124.443 121.223 0.111 0.000 2.381 45 L HA 0.775 5.115 4.340 -0.000 0.000 0.274 45 L C -1.394 175.507 176.870 0.052 0.000 0.988 45 L CA -0.288 54.610 54.840 0.097 0.000 0.824 45 L CB 1.237 43.393 42.059 0.162 0.000 1.263 45 L HN 0.610 nan 8.230 nan 0.000 0.410 46 I N 6.259 126.838 120.570 0.015 0.000 2.436 46 I HA 0.495 4.665 4.170 -0.000 0.000 0.289 46 I C -0.785 175.327 176.117 -0.008 0.000 1.010 46 I CA -0.372 60.914 61.300 -0.024 0.000 1.098 46 I CB 1.776 39.759 38.000 -0.028 0.000 1.266 46 I HN 0.509 nan 8.210 nan 0.000 0.434 47 I N 5.725 126.271 120.570 -0.041 0.000 2.545 47 I HA 0.442 4.612 4.170 -0.000 0.000 0.292 47 I C -1.214 174.915 176.117 0.021 0.000 1.040 47 I CA -0.551 60.790 61.300 0.069 0.000 1.068 47 I CB 2.144 40.211 38.000 0.111 0.000 1.251 47 I HN 0.340 nan 8.210 nan 0.000 0.424 48 F N 4.305 124.421 119.950 0.276 0.000 2.499 48 F HA 0.301 4.828 4.527 -0.000 0.000 0.333 48 F C 0.302 176.241 175.800 0.232 0.000 1.138 48 F CA -0.920 57.243 58.000 0.273 0.000 0.945 48 F CB 1.446 40.533 39.000 0.146 0.000 1.181 48 F HN 0.519 nan 8.300 nan 0.000 0.435 49 N N 0.437 119.381 118.700 0.408 0.000 2.354 49 N HA 0.026 4.766 4.740 -0.000 0.000 0.246 49 N C 0.940 176.487 175.510 0.062 0.000 1.285 49 N CA 0.060 53.135 53.050 0.043 0.000 0.925 49 N CB 0.404 38.671 38.487 -0.367 0.000 1.174 49 N HN 0.518 nan 8.380 nan 0.000 0.478 50 S N -0.456 115.219 115.700 -0.042 0.000 2.428 50 S HA -0.224 4.246 4.470 -0.000 0.000 0.240 50 S C 1.042 175.647 174.600 0.007 0.000 1.036 50 S CA 1.513 59.706 58.200 -0.011 0.000 1.009 50 S CB -0.748 62.425 63.200 -0.045 0.000 0.803 50 S HN 0.641 nan 8.310 nan 0.000 0.486 51 S N 1.586 117.293 115.700 0.012 0.000 2.614 51 S HA 0.260 4.730 4.470 -0.000 0.000 0.230 51 S C 0.165 174.807 174.600 0.070 0.000 0.952 51 S CA -0.400 57.816 58.200 0.027 0.000 0.949 51 S CB -0.254 62.954 63.200 0.013 0.000 0.786 51 S HN 0.475 nan 8.310 nan 0.000 0.478 52 N N 1.603 120.375 118.700 0.121 0.000 2.747 52 N HA -0.159 4.581 4.740 -0.000 0.000 0.249 52 N C -0.255 175.438 175.510 0.305 0.000 1.107 52 N CA 0.890 54.043 53.050 0.171 0.000 0.707 52 N CB -0.878 37.619 38.487 0.016 0.000 1.054 52 N HN 0.569 nan 8.380 nan 0.000 0.555 53 K N 0.514 121.097 120.400 0.306 0.000 2.110 53 K HA 0.476 4.796 4.320 -0.000 0.000 0.263 53 K C -0.287 176.372 176.600 0.098 0.000 0.975 53 K CA -0.677 55.706 56.287 0.160 0.000 0.895 53 K CB 0.956 33.484 32.500 0.048 0.000 1.060 53 K HN 0.075 nan 8.250 nan 0.000 0.448 54 L N 3.770 124.805 121.223 -0.313 0.000 2.309 54 L HA 0.547 4.887 4.340 -0.000 0.000 0.282 54 L C -1.708 174.687 176.870 -0.791 0.000 1.036 54 L CA 0.010 54.521 54.840 -0.549 0.000 0.806 54 L CB 0.699 42.485 42.059 -0.455 0.000 1.220 54 L HN 0.508 nan 8.230 nan 0.000 0.429 55 F N 2.837 122.671 119.950 -0.193 0.000 2.561 55 F HA 0.639 5.166 4.527 -0.000 0.000 0.313 55 F C -0.555 175.185 175.800 -0.099 0.000 1.126 55 F CA -0.563 57.396 58.000 -0.068 0.000 0.918 55 F CB 1.900 40.922 39.000 0.037 0.000 1.199 55 F HN 0.562 nan 8.300 nan 0.000 0.444 56 Q N 2.055 121.913 119.800 0.096 0.000 2.345 56 Q HA 0.644 4.984 4.340 -0.000 0.000 0.275 56 Q C -2.123 173.949 176.000 0.119 0.000 1.063 56 Q CA -1.104 54.733 55.803 0.057 0.000 0.819 56 Q CB 3.097 31.820 28.738 -0.026 0.000 1.356 56 Q HN 0.700 nan 8.270 nan 0.000 0.418 57 Y N 1.297 121.596 120.300 -0.002 0.000 2.524 57 Y HA 0.871 5.421 4.550 -0.000 0.000 0.344 57 Y C -1.783 174.112 175.900 -0.007 0.000 1.012 57 Y CA -0.725 57.375 58.100 0.000 0.000 1.068 57 Y CB 2.269 40.728 38.460 -0.002 0.000 1.249 57 Y HN 1.010 nan 8.280 nan 0.000 0.468 58 A N 2.362 124.522 122.820 -1.100 0.000 2.517 58 A HA 0.434 4.754 4.320 -0.000 0.000 0.297 58 A C 0.280 177.220 177.584 -1.072 0.000 1.050 58 A CA -0.176 51.322 52.037 -0.899 0.000 0.694 58 A CB 0.779 19.563 19.000 -0.360 0.000 1.277 58 A HN 1.155 nan 8.150 nan 0.000 0.400 59 S N 1.219 116.519 115.700 -0.667 0.000 2.399 59 S HA -0.035 4.435 4.470 -0.000 0.000 0.231 59 S C 1.128 175.639 174.600 -0.147 0.000 1.022 59 S CA 2.250 60.317 58.200 -0.221 0.000 0.983 59 S CB -0.579 62.646 63.200 0.042 0.000 0.803 59 S HN 1.892 nan 8.310 nan 0.000 0.480 60 T N -1.733 112.727 114.554 -0.157 0.000 2.560 60 T HA 0.326 4.676 4.350 -0.000 0.000 0.208 60 T C -1.108 173.531 174.700 -0.101 0.000 0.757 60 T CA -0.276 61.768 62.100 -0.093 0.000 1.366 60 T CB -0.297 68.543 68.868 -0.045 0.000 1.689 60 T HN -0.030 nan 8.240 nan 0.000 0.447 61 D N 1.374 121.736 120.400 -0.063 0.000 2.383 61 D HA 0.160 4.800 4.640 -0.000 0.000 0.245 61 D C 1.044 177.310 176.300 -0.056 0.000 1.263 61 D CA -0.221 53.748 54.000 -0.053 0.000 0.936 61 D CB 1.039 41.822 40.800 -0.029 0.000 1.053 61 D HN 0.540 nan 8.370 nan 0.000 0.507 62 M N 3.751 123.305 119.600 -0.075 0.000 2.088 62 M HA -0.230 4.250 4.480 -0.000 0.000 0.256 62 M C 0.979 177.256 176.300 -0.037 0.000 1.071 62 M CA 1.770 57.028 55.300 -0.071 0.000 1.097 62 M CB -0.017 32.536 32.600 -0.078 0.000 1.315 62 M HN 0.178 nan 8.290 nan 0.000 0.406 63 D N -0.027 120.358 120.400 -0.025 0.000 2.178 63 D HA -0.179 4.461 4.640 -0.000 0.000 0.202 63 D C 1.909 178.213 176.300 0.006 0.000 0.974 63 D CA 1.421 55.418 54.000 -0.005 0.000 0.841 63 D CB -0.480 40.319 40.800 -0.002 0.000 0.953 63 D HN 0.586 nan 8.370 nan 0.000 0.478 64 K N 1.175 121.574 120.400 -0.001 0.000 2.063 64 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 64 K C 1.982 178.593 176.600 0.018 0.000 1.048 64 K CA 1.030 57.322 56.287 0.008 0.000 0.928 64 K CB 0.024 32.523 32.500 -0.001 0.000 0.713 64 K HN -0.068 nan 8.250 nan 0.000 0.442 65 V N 1.939 121.857 119.914 0.007 0.000 2.307 65 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 65 V C 2.394 178.518 176.094 0.049 0.000 1.045 65 V CA 1.580 63.890 62.300 0.017 0.000 1.024 65 V CB -0.402 31.414 31.823 -0.012 0.000 0.651 65 V HN 0.327 nan 8.190 nan 0.000 0.449 66 L N -0.753 120.489 121.223 0.032 0.000 2.042 66 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 66 L C 2.511 179.463 176.870 0.138 0.000 1.076 66 L CA 1.282 56.159 54.840 0.062 0.000 0.749 66 L CB -0.724 41.349 42.059 0.024 0.000 0.893 66 L HN 0.334 nan 8.230 nan 0.000 0.432 67 L N 0.131 121.407 121.223 0.089 0.000 1.989 67 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 67 L C 2.615 179.543 176.870 0.097 0.000 1.071 67 L CA 1.833 56.724 54.840 0.085 0.000 0.749 67 L CB -0.614 41.477 42.059 0.052 0.000 0.890 67 L HN 0.098 nan 8.230 nan 0.000 0.431 68 K N -1.515 118.939 120.400 0.090 0.000 2.052 68 K HA -0.315 4.005 4.320 -0.000 0.000 0.215 68 K C 2.148 178.824 176.600 0.128 0.000 1.053 68 K CA 2.411 58.756 56.287 0.097 0.000 0.934 68 K CB -0.798 31.755 32.500 0.087 0.000 0.717 68 K HN 0.402 nan 8.250 nan 0.000 0.450 69 Y N 2.134 122.440 120.300 0.010 0.000 2.040 69 Y HA -0.344 4.206 4.550 0.000 0.000 0.275 69 Y C 2.596 178.521 175.900 0.042 0.000 1.171 69 Y CA 2.840 60.931 58.100 -0.015 0.000 1.123 69 Y CB -1.009 37.428 38.460 -0.040 0.000 0.963 69 Y HN 0.286 nan 8.280 nan 0.000 0.493 70 T N -2.002 112.603 114.554 0.085 0.000 2.778 70 T HA -0.236 4.114 4.350 -0.000 0.000 0.269 70 T C 1.520 176.182 174.700 -0.062 0.000 1.050 70 T CA 1.875 63.963 62.100 -0.021 0.000 1.137 70 T CB -0.516 68.416 68.868 0.107 0.000 0.860 70 T HN 0.622 nan 8.240 nan 0.000 0.468 71 E N -0.437 119.759 120.200 -0.007 0.000 2.371 71 E HA 0.120 4.470 4.350 -0.000 0.000 0.194 71 E C -0.073 176.524 176.600 -0.005 0.000 1.012 71 E CA -0.349 56.050 56.400 -0.002 0.000 0.860 71 E CB -0.032 29.677 29.700 0.015 0.000 0.811 71 E HN 0.629 nan 8.360 nan 0.000 0.502 72 Y N 1.440 121.649 120.300 -0.152 0.000 2.712 72 Y HA -0.119 4.431 4.550 0.000 0.000 0.333 72 Y C 1.031 176.867 175.900 -0.107 0.000 1.225 72 Y CA 1.145 59.159 58.100 -0.142 0.000 1.499 72 Y CB 0.311 38.631 38.460 -0.233 0.000 1.288 72 Y HN -0.111 nan 8.280 nan 0.000 0.575 73 N N 2.283 120.806 118.700 -0.294 0.000 2.118 73 N HA 0.071 4.811 4.740 -0.000 0.000 0.226 73 N C -0.864 174.572 175.510 -0.123 0.000 1.305 73 N CA -0.012 52.955 53.050 -0.139 0.000 0.890 73 N CB 0.413 38.825 38.487 -0.125 0.000 1.118 73 N HN 0.715 nan 8.380 nan 0.000 0.511 74 E N 1.688 121.738 120.200 -0.250 0.000 2.280 74 E HA 0.311 4.661 4.350 -0.000 0.000 0.264 74 E C -2.395 174.371 176.600 0.276 0.000 1.064 74 E CA -1.858 54.522 56.400 -0.033 0.000 0.900 74 E CB 0.853 30.483 29.700 -0.117 0.000 1.123 74 E HN 0.165 nan 8.360 nan 0.000 0.418 75 P HA 0.030 nan 4.420 nan 0.000 0.272 75 P C -0.813 176.624 177.300 0.230 0.000 1.230 75 P CA 0.329 63.490 63.100 0.102 0.000 0.788 75 P CB 0.606 32.318 31.700 0.020 0.000 0.949 76 H N -2.265 116.873 119.070 0.113 0.000 2.950 76 H HA 0.235 4.791 4.556 -0.000 0.000 0.307 76 H C -0.993 174.356 175.328 0.035 0.000 1.403 76 H CA -0.857 55.239 56.048 0.079 0.000 1.145 76 H CB 0.643 30.420 29.762 0.024 0.000 1.844 76 H HN 0.451 nan 8.280 nan 0.000 0.515 77 E N 1.172 121.458 120.200 0.144 0.000 2.493 77 E HA 0.120 4.470 4.350 -0.000 0.000 0.255 77 E C -0.645 176.043 176.600 0.146 0.000 0.999 77 E CA 0.161 56.611 56.400 0.084 0.000 0.934 77 E CB 0.422 30.165 29.700 0.073 0.000 0.940 77 E HN 0.518 nan 8.360 nan 0.000 0.473 78 S N 5.710 121.438 115.700 0.047 0.000 2.279 78 S HA 0.274 4.744 4.470 -0.000 0.000 0.176 78 S C -0.609 174.017 174.600 0.044 0.000 1.554 78 S CA -0.859 57.388 58.200 0.077 0.000 1.242 78 S CB 0.146 63.341 63.200 -0.007 0.000 1.163 78 S HN 0.495 nan 8.310 nan 0.000 0.449 79 R N 1.328 121.857 120.500 0.048 0.000 2.577 79 R HA 0.615 4.955 4.340 -0.000 0.000 0.269 79 R C 0.068 176.387 176.300 0.033 0.000 1.084 79 R CA -0.563 55.556 56.100 0.031 0.000 1.163 79 R CB 1.182 31.496 30.300 0.024 0.000 1.100 79 R HN 0.472 nan 8.270 nan 0.000 0.547 80 T N -0.780 113.789 114.554 0.025 0.000 2.754 80 T HA 0.144 4.494 4.350 -0.000 0.000 0.296 80 T C 0.687 175.398 174.700 0.019 0.000 1.205 80 T CA -0.700 61.415 62.100 0.025 0.000 1.009 80 T CB 1.420 70.304 68.868 0.026 0.000 1.368 80 T HN 0.478 nan 8.240 nan 0.000 0.509 81 N N 0.881 119.593 118.700 0.019 0.000 2.043 81 N HA -0.120 4.620 4.740 -0.000 0.000 0.193 81 N C 2.082 177.600 175.510 0.012 0.000 1.037 81 N CA 2.158 55.217 53.050 0.016 0.000 0.851 81 N CB -0.612 37.885 38.487 0.018 0.000 1.027 81 N HN 0.610 nan 8.380 nan 0.000 0.422 82 S N 1.118 116.825 115.700 0.012 0.000 2.359 82 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 82 S C 1.402 176.007 174.600 0.008 0.000 1.039 82 S CA 1.642 59.848 58.200 0.010 0.000 1.042 82 S CB -0.859 62.347 63.200 0.010 0.000 0.915 82 S HN 0.280 nan 8.310 nan 0.000 0.439 83 D N 1.294 121.699 120.400 0.009 0.000 2.239 83 D HA -0.081 4.559 4.640 -0.000 0.000 0.202 83 D C 1.693 177.997 176.300 0.006 0.000 0.993 83 D CA 0.999 55.004 54.000 0.007 0.000 0.874 83 D CB -0.239 40.567 40.800 0.009 0.000 0.922 83 D HN 0.359 nan 8.370 nan 0.000 0.464 84 I N -0.163 120.411 120.570 0.006 0.000 2.385 84 I HA -0.112 4.058 4.170 -0.000 0.000 0.244 84 I C 2.369 178.487 176.117 0.003 0.000 1.089 84 I CA 0.469 61.771 61.300 0.004 0.000 1.410 84 I CB -0.879 37.123 38.000 0.004 0.000 1.117 84 I HN -0.051 nan 8.210 nan 0.000 0.429 85 V N 1.480 121.397 119.914 0.004 0.000 2.250 85 V HA -0.317 3.802 4.120 -0.000 0.000 0.250 85 V C 2.449 178.544 176.094 0.002 0.000 1.060 85 V CA 1.990 64.292 62.300 0.003 0.000 1.030 85 V CB -1.000 30.825 31.823 0.004 0.000 0.643 85 V HN 0.421 nan 8.190 nan 0.000 0.445 86 E N 0.460 120.662 120.200 0.003 0.000 2.048 86 E HA -0.319 4.031 4.350 -0.000 0.000 0.202 86 E C 2.330 178.931 176.600 0.001 0.000 1.021 86 E CA 1.650 58.051 56.400 0.002 0.000 0.825 86 E CB -0.468 29.233 29.700 0.003 0.000 0.756 86 E HN 0.613 nan 8.360 nan 0.000 0.454 87 A N 0.988 123.808 122.820 0.001 0.000 1.978 87 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 87 A C 2.186 179.770 177.584 -0.001 0.000 1.170 87 A CA 1.162 53.200 52.037 0.000 0.000 0.636 87 A CB -0.560 18.440 19.000 0.001 0.000 0.810 87 A HN 0.130 nan 8.150 nan 0.000 0.448 88 L N -0.668 120.554 121.223 -0.001 0.000 2.007 88 L HA -0.168 4.172 4.340 -0.000 0.000 0.205 88 L C 2.231 179.100 176.870 -0.001 0.000 1.073 88 L CA 1.249 56.088 54.840 -0.002 0.000 0.744 88 L CB -0.737 41.321 42.059 -0.002 0.000 0.898 88 L HN 0.307 nan 8.230 nan 0.000 0.435 89 N N 0.461 119.160 118.700 -0.000 0.000 2.247 89 N HA -0.221 4.519 4.740 -0.000 0.000 0.189 89 N C 1.602 177.112 175.510 -0.000 0.000 1.009 89 N CA 1.156 54.206 53.050 -0.000 0.000 0.872 89 N CB -0.288 38.200 38.487 0.001 0.000 0.980 89 N HN 0.289 nan 8.380 nan 0.000 0.436 90 K N 0.315 120.715 120.400 -0.001 0.000 2.360 90 K HA -0.035 4.285 4.320 -0.000 0.000 0.201 90 K C 0.439 177.038 176.600 -0.001 0.000 1.046 90 K CA 0.893 57.179 56.287 -0.001 0.000 0.940 90 K CB 0.165 32.665 32.500 -0.001 0.000 0.748 90 K HN 0.290 nan 8.250 nan 0.000 0.465 91 K N 0.000 120.399 120.400 -0.002 0.000 2.780 91 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 91 K CA 0.000 56.286 56.287 -0.002 0.000 0.838 91 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 91 K HN 0.000 nan 8.250 nan 0.000 0.543