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 2wrk_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKTV 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.600 176.600 -0.001 0.000 0.988 3 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 3 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 4 I N 1.478 122.047 120.570 -0.001 0.000 2.562 4 I HA 0.401 4.571 4.170 -0.000 0.000 0.301 4 I C -0.387 175.729 176.117 -0.001 0.000 1.003 4 I CA -0.592 60.708 61.300 -0.001 0.000 1.127 4 I CB 1.549 39.548 38.000 -0.002 0.000 1.304 4 I HN -0.033 nan 8.210 nan 0.000 0.446 5 R N 5.165 125.664 120.500 -0.001 0.000 2.502 5 R HA 0.743 5.083 4.340 -0.000 0.000 0.300 5 R C -1.614 174.685 176.300 -0.002 0.000 0.984 5 R CA -0.657 55.443 56.100 -0.001 0.000 0.882 5 R CB 1.148 31.448 30.300 -0.000 0.000 1.180 5 R HN 0.665 nan 8.270 nan 0.000 0.444 6 I N 0.878 121.447 120.570 -0.002 0.000 2.441 6 I HA 0.514 4.684 4.170 -0.000 0.000 0.295 6 I C -0.694 175.421 176.117 -0.003 0.000 0.994 6 I CA -0.668 60.630 61.300 -0.004 0.000 1.144 6 I CB 1.653 39.650 38.000 -0.005 0.000 1.314 6 I HN 0.232 nan 8.210 nan 0.000 0.445 7 K N 6.318 126.715 120.400 -0.006 0.000 2.265 7 K HA 0.569 4.889 4.320 -0.000 0.000 0.267 7 K C -1.257 175.337 176.600 -0.010 0.000 0.994 7 K CA -0.402 55.882 56.287 -0.006 0.000 0.860 7 K CB 1.734 34.231 32.500 -0.006 0.000 1.099 7 K HN 0.708 nan 8.250 nan 0.000 0.448 8 L N 4.335 125.554 121.223 -0.007 0.000 2.298 8 L HA 0.461 4.801 4.340 -0.000 0.000 0.284 8 L C 0.152 177.016 176.870 -0.010 0.000 1.013 8 L CA -0.423 54.410 54.840 -0.012 0.000 0.824 8 L CB 1.230 43.285 42.059 -0.007 0.000 1.221 8 L HN 0.356 nan 8.230 nan 0.000 0.418 9 R N 1.808 122.288 120.500 -0.032 0.000 2.888 9 R HA 0.932 5.272 4.340 -0.000 0.000 0.266 9 R C -0.493 175.748 176.300 -0.099 0.000 1.020 9 R CA -0.900 55.175 56.100 -0.043 0.000 0.963 9 R CB 2.416 32.681 30.300 -0.058 0.000 1.197 9 R HN 0.709 nan 8.270 nan 0.000 0.481 10 G N -0.273 108.453 108.800 -0.123 0.000 2.313 10 G HA2 0.163 4.123 3.960 -0.000 0.000 0.296 10 G HA3 0.163 4.123 3.960 -0.000 0.000 0.296 10 G C -0.733 174.125 174.900 -0.069 0.000 1.356 10 G CA -0.807 44.144 45.100 -0.249 0.000 0.833 10 G HN 0.477 nan 8.290 nan 0.000 0.552 11 F N -0.552 119.476 119.950 0.129 0.000 2.383 11 F HA 0.262 4.789 4.527 -0.000 0.000 0.287 11 F C 1.201 177.113 175.800 0.187 0.000 1.069 11 F CA 0.062 58.180 58.000 0.197 0.000 1.402 11 F CB 0.621 39.681 39.000 0.100 0.000 1.116 11 F HN 0.282 nan 8.300 nan 0.000 0.549 12 D N 0.715 121.242 120.400 0.212 0.000 2.325 12 D HA -0.038 4.602 4.640 -0.000 0.000 0.251 12 D C 1.109 177.317 176.300 -0.152 0.000 1.196 12 D CA 0.056 54.074 54.000 0.032 0.000 0.866 12 D CB 0.322 41.119 40.800 -0.005 0.000 1.101 12 D HN 0.340 nan 8.370 nan 0.000 0.476 13 H N 3.350 122.183 119.070 -0.395 0.000 2.555 13 H HA 0.030 4.586 4.556 -0.000 0.000 0.269 13 H C 1.042 176.251 175.328 -0.199 0.000 0.988 13 H CA 0.554 56.319 56.048 -0.472 0.000 1.178 13 H CB 0.403 29.738 29.762 -0.711 0.000 1.373 13 H HN 0.387 nan 8.280 nan 0.000 0.588 14 K N 1.403 121.374 120.400 -0.715 0.000 2.168 14 K HA -0.046 4.274 4.320 -0.000 0.000 0.201 14 K C 2.149 178.609 176.600 -0.233 0.000 1.049 14 K CA 1.096 57.082 56.287 -0.502 0.000 0.974 14 K CB 0.263 32.495 32.500 -0.447 0.000 0.792 14 K HN 0.325 nan 8.250 nan 0.000 0.463 15 T N -0.063 114.383 114.554 -0.180 0.000 2.942 15 T HA -0.054 4.296 4.350 -0.000 0.000 0.265 15 T C 1.804 176.454 174.700 -0.084 0.000 1.062 15 T CA 0.305 62.342 62.100 -0.104 0.000 1.139 15 T CB -0.056 68.767 68.868 -0.076 0.000 0.883 15 T HN 0.093 nan 8.240 nan 0.000 0.468 16 L N 1.337 122.504 121.223 -0.092 0.000 2.240 16 L HA 0.094 4.434 4.340 -0.000 0.000 0.211 16 L C 1.793 178.635 176.870 -0.046 0.000 1.106 16 L CA 1.793 56.598 54.840 -0.058 0.000 0.793 16 L CB -1.056 40.977 42.059 -0.043 0.000 0.927 16 L HN 0.225 nan 8.230 nan 0.000 0.446 17 D N -0.209 120.150 120.400 -0.068 0.000 2.103 17 D HA -0.086 4.554 4.640 -0.000 0.000 0.199 17 D C 2.194 178.473 176.300 -0.036 0.000 0.978 17 D CA 1.409 55.385 54.000 -0.042 0.000 0.829 17 D CB 0.374 41.138 40.800 -0.059 0.000 0.981 17 D HN 0.374 nan 8.370 nan 0.000 0.464 18 A N 0.210 122.999 122.820 -0.051 0.000 1.825 18 A HA -0.111 4.209 4.320 -0.000 0.000 0.214 18 A C 1.946 179.512 177.584 -0.030 0.000 1.206 18 A CA 1.977 53.990 52.037 -0.039 0.000 0.609 18 A CB -1.098 17.875 19.000 -0.046 0.000 0.851 18 A HN 0.306 nan 8.150 nan 0.000 0.445 19 S N -0.334 115.347 115.700 -0.032 0.000 2.977 19 S HA 0.336 4.806 4.470 -0.000 0.000 0.241 19 S C 0.893 175.480 174.600 -0.021 0.000 0.994 19 S CA 0.800 58.984 58.200 -0.026 0.000 1.054 19 S CB -0.392 62.790 63.200 -0.029 0.000 0.818 19 S HN 0.939 nan 8.310 nan 0.000 0.534 20 A N 1.181 123.990 122.820 -0.017 0.000 1.921 20 A HA 0.335 4.655 4.320 -0.000 0.000 0.202 20 A C 1.607 179.186 177.584 -0.008 0.000 1.721 20 A CA 0.137 52.168 52.037 -0.011 0.000 1.025 20 A CB -0.284 18.712 19.000 -0.007 0.000 1.060 20 A HN 0.464 nan 8.150 nan 0.000 0.535 21 Q N -0.477 119.317 119.800 -0.009 0.000 2.452 21 Q HA 0.001 4.341 4.340 -0.000 0.000 0.214 21 Q C 1.352 177.347 176.000 -0.009 0.000 0.966 21 Q CA 0.635 56.434 55.803 -0.007 0.000 0.964 21 Q CB 0.095 28.829 28.738 -0.007 0.000 0.992 21 Q HN 0.372 nan 8.270 nan 0.000 0.517 22 K N 0.068 120.461 120.400 -0.011 0.000 2.325 22 K HA 0.135 4.455 4.320 -0.000 0.000 0.203 22 K C 0.934 177.528 176.600 -0.009 0.000 1.128 22 K CA 0.344 56.624 56.287 -0.011 0.000 0.931 22 K CB 0.291 32.783 32.500 -0.014 0.000 1.125 22 K HN 0.266 nan 8.250 nan 0.000 0.487 23 I N 2.171 122.736 120.570 -0.009 0.000 3.607 23 I HA -0.049 4.121 4.170 -0.000 0.000 0.303 23 I C 0.907 177.021 176.117 -0.006 0.000 1.261 23 I CA 0.033 61.328 61.300 -0.008 0.000 1.215 23 I CB 0.091 38.086 38.000 -0.008 0.000 1.043 23 I HN -0.155 nan 8.210 nan 0.000 0.465 24 V N -0.277 119.634 119.914 -0.005 0.000 3.442 24 V HA -0.014 4.106 4.120 -0.000 0.000 0.205 24 V C 1.888 177.980 176.094 -0.003 0.000 1.320 24 V CA 0.186 62.484 62.300 -0.003 0.000 1.306 24 V CB -0.099 31.722 31.823 -0.002 0.000 1.267 24 V HN 0.255 nan 8.190 nan 0.000 0.538 25 E N 1.396 121.594 120.200 -0.004 0.000 2.331 25 E HA -0.143 4.207 4.350 -0.000 0.000 0.199 25 E C 1.686 178.284 176.600 -0.004 0.000 1.008 25 E CA 1.293 57.691 56.400 -0.004 0.000 0.843 25 E CB -0.129 29.569 29.700 -0.004 0.000 0.761 25 E HN 0.574 nan 8.360 nan 0.000 0.507 26 A N 0.033 122.850 122.820 -0.005 0.000 2.348 26 A HA 0.450 4.770 4.320 -0.000 0.000 0.224 26 A C 1.719 179.301 177.584 -0.004 0.000 1.227 26 A CA 0.579 52.614 52.037 -0.005 0.000 0.885 26 A CB 0.368 19.365 19.000 -0.006 0.000 0.933 26 A HN 0.222 nan 8.150 nan 0.000 0.506 27 A N -0.629 122.189 122.820 -0.004 0.000 2.066 27 A HA 0.271 4.591 4.320 -0.000 0.000 0.198 27 A C 1.966 179.548 177.584 -0.002 0.000 1.405 27 A CA 0.333 52.368 52.037 -0.003 0.000 0.973 27 A CB -0.011 18.988 19.000 -0.003 0.000 1.026 27 A HN 0.333 nan 8.150 nan 0.000 0.474 28 R N 0.076 120.575 120.500 -0.002 0.000 2.064 28 R HA -0.063 4.277 4.340 -0.000 0.000 0.228 28 R C 2.470 178.769 176.300 -0.002 0.000 1.144 28 R CA 1.644 57.743 56.100 -0.002 0.000 0.932 28 R CB -0.331 29.968 30.300 -0.001 0.000 0.833 28 R HN 0.487 nan 8.270 nan 0.000 0.429 29 R N 1.206 121.705 120.500 -0.002 0.000 2.105 29 R HA -0.107 4.233 4.340 -0.000 0.000 0.239 29 R C 1.624 177.922 176.300 -0.002 0.000 1.135 29 R CA 1.964 58.063 56.100 -0.002 0.000 0.967 29 R CB -0.231 30.068 30.300 -0.002 0.000 0.861 29 R HN 0.265 nan 8.270 nan 0.000 0.442 30 S N -0.639 115.060 115.700 -0.002 0.000 2.805 30 S HA 0.226 4.696 4.470 -0.000 0.000 0.230 30 S C 0.659 175.258 174.600 -0.002 0.000 0.968 30 S CA 0.174 58.372 58.200 -0.002 0.000 0.976 30 S CB -0.049 63.149 63.200 -0.003 0.000 0.787 30 S HN 0.728 nan 8.310 nan 0.000 0.533 31 G N 0.279 109.078 108.800 -0.002 0.000 2.318 31 G HA2 0.389 4.349 3.960 -0.000 0.000 0.367 31 G HA3 0.389 4.349 3.960 -0.000 0.000 0.367 31 G C -0.243 174.657 174.900 -0.001 0.000 1.260 31 G CA -0.449 44.650 45.100 -0.001 0.000 1.055 31 G HN 1.314 nan 8.290 nan 0.000 0.484 32 A N 0.111 122.930 122.820 -0.001 0.000 2.616 32 A HA 0.332 4.652 4.320 -0.000 0.000 0.242 32 A C 1.125 178.709 177.584 -0.001 0.000 0.987 32 A CA 1.928 53.965 52.037 -0.001 0.000 0.800 32 A CB -0.417 18.583 19.000 -0.001 0.000 0.883 32 A HN 0.974 nan 8.150 nan 0.000 0.496 33 Q N -0.259 119.540 119.800 -0.000 0.000 2.858 33 Q HA 0.236 4.576 4.340 -0.000 0.000 0.253 33 Q C -0.351 175.649 176.000 -0.000 0.000 1.191 33 Q CA 0.577 56.380 55.803 -0.000 0.000 1.077 33 Q CB 0.150 28.888 28.738 0.000 0.000 1.356 33 Q HN 0.615 nan 8.270 nan 0.000 0.576 34 V N 0.446 120.361 119.914 0.000 0.000 2.777 34 V HA 0.167 4.287 4.120 -0.000 0.000 0.306 34 V C -0.643 175.452 176.094 0.001 0.000 1.112 34 V CA -0.887 61.413 62.300 0.000 0.000 0.917 34 V CB 1.997 33.820 31.823 -0.000 0.000 1.018 34 V HN 0.869 nan 8.190 nan 0.000 0.426 35 S N 2.861 118.562 115.700 0.002 0.000 2.481 35 S HA 0.522 4.992 4.470 -0.000 0.000 0.276 35 S C 0.762 175.364 174.600 0.003 0.000 1.247 35 S CA 0.040 58.241 58.200 0.003 0.000 1.053 35 S CB 0.949 64.151 63.200 0.003 0.000 0.925 35 S HN 1.608 nan 8.310 nan 0.000 0.491 36 G N 3.709 112.511 108.800 0.004 0.000 2.752 36 G HA2 0.156 4.116 3.960 -0.000 0.000 0.226 36 G HA3 0.156 4.116 3.960 -0.000 0.000 0.226 36 G C -2.662 172.242 174.900 0.006 0.000 1.185 36 G CA -0.850 44.253 45.100 0.005 0.000 0.854 36 G HN 0.629 nan 8.290 nan 0.000 0.540 37 P HA 0.134 nan 4.420 nan 0.000 0.265 37 P C 0.225 177.533 177.300 0.013 0.000 1.222 37 P CA 0.196 63.301 63.100 0.009 0.000 0.767 37 P CB 0.253 31.958 31.700 0.009 0.000 0.801 38 I N 3.377 123.955 120.570 0.013 0.000 2.342 38 I HA 0.479 4.649 4.170 -0.000 0.000 0.291 38 I C -2.355 173.775 176.117 0.021 0.000 1.010 38 I CA -2.952 58.358 61.300 0.015 0.000 1.308 38 I CB 1.601 39.608 38.000 0.012 0.000 1.400 38 I HN 0.118 nan 8.210 nan 0.000 0.488 39 P HA 0.374 nan 4.420 nan 0.000 0.297 39 P C -0.755 176.565 177.300 0.033 0.000 1.342 39 P CA -0.324 62.798 63.100 0.037 0.000 0.801 39 P CB 1.349 33.076 31.700 0.045 0.000 0.920 40 L N 4.698 125.941 121.223 0.033 0.000 2.416 40 L HA 0.596 4.936 4.340 -0.000 0.000 0.262 40 L C -1.732 175.154 176.870 0.026 0.000 1.093 40 L CA -2.802 52.053 54.840 0.024 0.000 0.801 40 L CB -0.153 41.918 42.059 0.019 0.000 1.191 40 L HN 0.191 nan 8.230 nan 0.000 0.459 41 P HA -0.039 nan 4.420 nan 0.000 0.266 41 P C -0.500 176.804 177.300 0.006 0.000 1.180 41 P CA 0.181 63.286 63.100 0.009 0.000 0.765 41 P CB 0.283 31.985 31.700 0.003 0.000 0.806 42 T N 3.703 118.250 114.554 -0.012 0.000 2.875 42 T HA 0.264 4.614 4.350 -0.000 0.000 0.284 42 T C 0.505 175.176 174.700 -0.048 0.000 0.995 42 T CA -0.648 61.426 62.100 -0.044 0.000 1.060 42 T CB 0.519 69.310 68.868 -0.129 0.000 0.967 42 T HN 0.208 nan 8.240 nan 0.000 0.476 43 R N 2.754 123.234 120.500 -0.033 0.000 2.308 43 R HA 0.287 4.627 4.340 -0.000 0.000 0.325 43 R C -0.746 175.544 176.300 -0.017 0.000 1.161 43 R CA -0.340 55.753 56.100 -0.012 0.000 1.022 43 R CB -0.071 30.240 30.300 0.018 0.000 1.091 43 R HN 0.380 nan 8.270 nan 0.000 0.497 44 V N 4.745 124.642 119.914 -0.029 0.000 2.432 44 V HA 0.250 4.370 4.120 -0.000 0.000 0.271 44 V C 0.904 177.001 176.094 0.005 0.000 1.046 44 V CA -0.217 62.069 62.300 -0.023 0.000 0.945 44 V CB 0.952 32.753 31.823 -0.036 0.000 0.992 44 V HN 0.443 nan 8.190 nan 0.000 0.471 45 R N 5.415 125.941 120.500 0.044 0.000 2.360 45 R HA 0.528 4.868 4.340 -0.000 0.000 0.318 45 R C -0.456 175.934 176.300 0.151 0.000 0.950 45 R CA -0.663 55.476 56.100 0.065 0.000 0.837 45 R CB 1.099 31.467 30.300 0.113 0.000 1.165 45 R HN 0.709 nan 8.270 nan 0.000 0.458 46 R N 2.840 123.370 120.500 0.050 0.000 2.643 46 R HA 0.447 4.787 4.340 -0.000 0.000 0.272 46 R C -1.032 175.308 176.300 0.067 0.000 0.995 46 R CA -0.495 55.690 56.100 0.141 0.000 1.032 46 R CB 1.181 31.472 30.300 -0.015 0.000 1.126 46 R HN 0.299 nan 8.270 nan 0.000 0.505 47 F N 0.031 120.036 119.950 0.092 0.000 2.577 47 F HA 0.262 4.789 4.527 -0.000 0.000 0.344 47 F C -0.276 175.565 175.800 0.068 0.000 1.145 47 F CA -0.722 57.354 58.000 0.126 0.000 0.996 47 F CB 2.084 41.250 39.000 0.276 0.000 1.248 47 F HN 0.295 nan 8.300 nan 0.000 0.447 48 T N 3.357 118.019 114.554 0.180 0.000 2.744 48 T HA 0.623 4.973 4.350 -0.000 0.000 0.291 48 T C -0.605 174.127 174.700 0.053 0.000 0.957 48 T CA -0.552 61.644 62.100 0.160 0.000 1.002 48 T CB 1.596 70.591 68.868 0.212 0.000 0.919 48 T HN 0.424 nan 8.240 nan 0.000 0.468 49 V N 4.593 124.481 119.914 -0.044 0.000 3.078 49 V HA 0.605 4.725 4.120 -0.000 0.000 0.311 49 V C -1.174 174.876 176.094 -0.073 0.000 1.138 49 V CA -1.407 60.879 62.300 -0.024 0.000 1.007 49 V CB 2.010 33.850 31.823 0.029 0.000 1.045 49 V HN 0.848 nan 8.190 nan 0.000 0.432 50 I N 3.084 123.634 120.570 -0.033 0.000 2.371 50 I HA 0.501 4.671 4.170 -0.000 0.000 0.290 50 I C 1.367 177.477 176.117 -0.012 0.000 1.028 50 I CA -0.139 61.142 61.300 -0.032 0.000 1.345 50 I CB 0.703 38.697 38.000 -0.009 0.000 1.407 50 I HN 0.733 nan 8.210 nan 0.000 0.501 51 R N 4.415 124.898 120.500 -0.027 0.000 2.168 51 R HA -0.158 4.182 4.340 -0.000 0.000 0.242 51 R C 1.131 177.450 176.300 0.032 0.000 1.123 51 R CA 1.973 58.066 56.100 -0.011 0.000 0.928 51 R CB -0.703 29.578 30.300 -0.032 0.000 0.873 51 R HN 0.914 nan 8.270 nan 0.000 0.434 52 G N -0.087 108.753 108.800 0.067 0.000 2.547 52 G HA2 0.239 4.199 3.960 -0.000 0.000 0.291 52 G HA3 0.239 4.199 3.960 -0.000 0.000 0.291 52 G C -1.583 173.388 174.900 0.119 0.000 1.211 52 G CA -0.873 44.297 45.100 0.116 0.000 0.950 52 G HN 0.140 nan 8.290 nan 0.000 0.504 53 P HA 0.075 nan 4.420 nan 0.000 0.217 53 P C 0.087 177.474 177.300 0.144 0.000 1.154 53 P CA 0.455 63.631 63.100 0.126 0.000 0.841 53 P CB 0.347 32.127 31.700 0.133 0.000 0.790 54 F N 1.372 121.340 119.950 0.031 0.000 2.408 54 F HA 0.346 4.873 4.527 -0.000 0.000 0.344 54 F C 0.342 176.086 175.800 -0.092 0.000 1.112 54 F CA -1.036 56.949 58.000 -0.025 0.000 1.096 54 F CB 0.726 39.703 39.000 -0.039 0.000 1.129 54 F HN -0.338 nan 8.300 nan 0.000 0.486 55 K N 4.755 124.919 120.400 -0.394 0.000 2.435 55 K HA -0.180 4.140 4.320 -0.000 0.000 0.249 55 K C -0.758 175.648 176.600 -0.323 0.000 1.037 55 K CA 1.330 57.433 56.287 -0.307 0.000 1.129 55 K CB -0.476 31.797 32.500 -0.378 0.000 0.737 55 K HN 0.609 nan 8.250 nan 0.000 0.462 56 H N 0.986 120.050 119.070 -0.010 0.000 4.667 56 H HA 0.001 4.557 4.556 -0.000 0.000 0.414 56 H C 0.276 175.592 175.328 -0.020 0.000 1.249 56 H CA -0.431 55.621 56.048 0.006 0.000 1.337 56 H CB 0.094 29.870 29.762 0.023 0.000 3.472 56 H HN 0.454 nan 8.280 nan 0.000 0.552 57 K N 0.773 121.198 120.400 0.041 0.000 2.455 57 K HA -0.147 4.173 4.320 -0.000 0.000 0.200 57 K C 0.232 176.835 176.600 0.006 0.000 1.045 57 K CA 1.476 57.767 56.287 0.005 0.000 0.932 57 K CB 0.237 32.725 32.500 -0.020 0.000 0.754 57 K HN 0.453 nan 8.250 nan 0.000 0.486 58 D N -1.649 118.767 120.400 0.027 0.000 2.541 58 D HA 0.068 4.708 4.640 -0.000 0.000 0.276 58 D C -0.552 175.737 176.300 -0.019 0.000 1.190 58 D CA -0.417 53.581 54.000 -0.003 0.000 1.095 58 D CB -0.143 40.659 40.800 0.003 0.000 1.173 58 D HN -0.099 nan 8.370 nan 0.000 0.604 59 S N -0.390 115.284 115.700 -0.043 0.000 4.344 59 S HA -0.204 4.266 4.470 -0.000 0.000 0.220 59 S C 0.300 174.853 174.600 -0.079 0.000 0.655 59 S CA 0.553 58.713 58.200 -0.067 0.000 1.293 59 S CB -0.437 62.723 63.200 -0.067 0.000 2.077 59 S HN 0.277 nan 8.310 nan 0.000 0.348 60 R N 2.524 122.946 120.500 -0.129 0.000 3.237 60 R HA 0.724 5.064 4.340 -0.000 0.000 0.193 60 R C -0.171 176.008 176.300 -0.203 0.000 1.551 60 R CA -0.909 55.095 56.100 -0.160 0.000 0.855 60 R CB 0.527 30.701 30.300 -0.209 0.000 2.062 60 R HN 0.632 nan 8.270 nan 0.000 0.507 61 E N 1.410 121.433 120.200 -0.295 0.000 3.349 61 E HA 0.036 4.386 4.350 -0.000 0.000 0.381 61 E C -1.785 174.536 176.600 -0.465 0.000 1.019 61 E CA -0.238 55.980 56.400 -0.305 0.000 0.717 61 E CB 0.273 29.856 29.700 -0.195 0.000 1.362 61 E HN 0.776 nan 8.360 nan 0.000 0.458 62 H N 2.962 121.789 119.070 -0.405 0.000 2.529 62 H HA 0.819 5.375 4.556 -0.000 0.000 0.348 62 H C -0.491 174.597 175.328 -0.399 0.000 1.152 62 H CA -0.941 54.783 56.048 -0.539 0.000 1.202 62 H CB 1.492 31.129 29.762 -0.208 0.000 1.562 62 H HN 0.262 nan 8.280 nan 0.000 0.515 63 F N -0.756 119.302 119.950 0.179 0.000 2.664 63 F HA 0.500 5.027 4.527 -0.000 0.000 0.317 63 F C -0.520 175.327 175.800 0.079 0.000 1.108 63 F CA -1.313 56.728 58.000 0.068 0.000 0.957 63 F CB 1.887 40.896 39.000 0.015 0.000 1.365 63 F HN 0.629 nan 8.300 nan 0.000 0.475 64 E N 0.631 121.015 120.200 0.307 0.000 2.518 64 E HA 0.752 5.102 4.350 -0.000 0.000 0.241 64 E C -1.874 174.751 176.600 0.043 0.000 0.899 64 E CA -1.184 55.346 56.400 0.218 0.000 0.888 64 E CB 2.488 32.258 29.700 0.116 0.000 1.426 64 E HN 0.563 nan 8.360 nan 0.000 0.401 65 L N 0.780 122.028 121.223 0.042 0.000 2.595 65 L HA 0.337 4.677 4.340 -0.000 0.000 0.259 65 L C -1.383 175.466 176.870 -0.034 0.000 1.033 65 L CA -0.073 54.700 54.840 -0.111 0.000 0.901 65 L CB 1.256 43.219 42.059 -0.161 0.000 1.151 65 L HN 0.469 nan 8.230 nan 0.000 0.453 66 R N 2.126 122.610 120.500 -0.026 0.000 2.340 66 R HA 0.568 4.908 4.340 -0.000 0.000 0.300 66 R C -0.387 175.981 176.300 0.113 0.000 1.069 66 R CA -0.317 55.757 56.100 -0.044 0.000 0.984 66 R CB 1.001 31.173 30.300 -0.214 0.000 1.003 66 R HN 0.449 nan 8.270 nan 0.000 0.459 67 T N 3.882 118.490 114.554 0.090 0.000 3.029 67 T HA 0.174 4.524 4.350 -0.000 0.000 0.346 67 T C -0.655 174.075 174.700 0.048 0.000 1.211 67 T CA -0.645 61.576 62.100 0.201 0.000 1.009 67 T CB -0.095 68.881 68.868 0.181 0.000 1.084 67 T HN 0.447 nan 8.240 nan 0.000 0.536 68 H N 2.427 121.571 119.070 0.124 0.000 2.707 68 H HA 0.363 4.919 4.556 -0.000 0.000 0.359 68 H C 0.584 175.938 175.328 0.043 0.000 1.113 68 H CA 0.045 56.141 56.048 0.081 0.000 1.422 68 H CB 0.504 30.329 29.762 0.105 0.000 1.443 68 H HN 0.335 nan 8.280 nan 0.000 0.591 69 N N 2.035 120.825 118.700 0.150 0.000 2.238 69 N HA 0.494 5.234 4.740 -0.000 0.000 0.302 69 N C -0.783 174.769 175.510 0.071 0.000 1.072 69 N CA -0.768 52.331 53.050 0.081 0.000 0.792 69 N CB 2.364 40.879 38.487 0.047 0.000 1.425 69 N HN 0.499 nan 8.380 nan 0.000 0.478 70 R N 0.761 121.288 120.500 0.045 0.000 2.522 70 R HA 0.396 4.736 4.340 -0.000 0.000 0.273 70 R C -1.492 174.819 176.300 0.019 0.000 1.133 70 R CA -0.655 55.465 56.100 0.033 0.000 0.969 70 R CB 1.799 32.119 30.300 0.034 0.000 1.235 70 R HN 0.417 nan 8.270 nan 0.000 0.433 71 L N 2.901 124.133 121.223 0.016 0.000 2.333 71 L HA 0.834 5.174 4.340 -0.000 0.000 0.269 71 L C -1.429 175.445 176.870 0.007 0.000 1.010 71 L CA -0.666 54.180 54.840 0.009 0.000 0.818 71 L CB 2.354 44.418 42.059 0.009 0.000 1.306 71 L HN 0.395 nan 8.230 nan 0.000 0.430 72 V N 2.608 122.524 119.914 0.004 0.000 2.851 72 V HA 0.540 4.660 4.120 -0.000 0.000 0.307 72 V C -1.463 174.631 176.094 0.001 0.000 1.129 72 V CA -0.731 61.571 62.300 0.003 0.000 0.932 72 V CB 2.012 33.836 31.823 0.001 0.000 1.024 72 V HN 0.748 nan 8.190 nan 0.000 0.426 73 D N 3.249 123.650 120.400 0.002 0.000 2.350 73 D HA 0.616 5.256 4.640 -0.000 0.000 0.245 73 D C -0.452 175.849 176.300 0.000 0.000 1.036 73 D CA -0.223 53.778 54.000 0.001 0.000 0.848 73 D CB 2.511 43.312 40.800 0.001 0.000 1.307 73 D HN 0.620 nan 8.370 nan 0.000 0.469 74 I N 1.091 121.661 120.570 -0.000 0.000 2.371 74 I HA 0.299 4.469 4.170 -0.000 0.000 0.282 74 I C 1.877 177.993 176.117 -0.000 0.000 1.031 74 I CA -0.826 60.474 61.300 -0.001 0.000 1.180 74 I CB 0.831 38.831 38.000 -0.001 0.000 1.336 74 I HN 0.417 nan 8.210 nan 0.000 0.467 75 I N 3.182 123.752 120.570 -0.000 0.000 2.280 75 I HA -0.301 3.869 4.170 -0.000 0.000 0.226 75 I C 0.753 176.869 176.117 -0.000 0.000 0.970 75 I CA 1.734 63.034 61.300 0.000 0.000 1.279 75 I CB -0.482 37.518 38.000 0.000 0.000 0.984 75 I HN 0.810 nan 8.210 nan 0.000 0.382 76 N N 2.222 120.922 118.700 -0.000 0.000 2.392 76 N HA 0.405 5.145 4.740 -0.000 0.000 0.283 76 N C -2.776 172.733 175.510 -0.001 0.000 1.003 76 N CA -2.732 50.317 53.050 -0.001 0.000 0.892 76 N CB 1.429 39.916 38.487 -0.000 0.000 1.193 76 N HN 0.139 nan 8.380 nan 0.000 0.487 77 P HA 0.058 nan 4.420 nan 0.000 0.264 77 P C -1.085 176.214 177.300 -0.001 0.000 1.236 77 P CA 0.135 63.234 63.100 -0.001 0.000 0.811 77 P CB 0.120 31.819 31.700 -0.001 0.000 0.840 78 N N 3.842 122.541 118.700 -0.002 0.000 2.477 78 N HA 0.271 5.011 4.740 -0.000 0.000 0.284 78 N C 1.275 176.783 175.510 -0.002 0.000 1.182 78 N CA -0.700 52.349 53.050 -0.002 0.000 0.949 78 N CB 1.291 39.777 38.487 -0.002 0.000 1.204 78 N HN 0.224 nan 8.380 nan 0.000 0.526 79 R N 0.873 121.371 120.500 -0.002 0.000 2.156 79 R HA 0.059 4.399 4.340 -0.000 0.000 0.207 79 R C 1.620 177.919 176.300 -0.002 0.000 1.040 79 R CA 0.578 56.676 56.100 -0.002 0.000 1.013 79 R CB -0.381 29.918 30.300 -0.002 0.000 0.931 79 R HN 0.610 nan 8.270 nan 0.000 0.465 80 K N 1.127 121.526 120.400 -0.002 0.000 2.360 80 K HA -0.106 4.214 4.320 -0.000 0.000 0.201 80 K C 1.545 178.144 176.600 -0.003 0.000 1.046 80 K CA 1.601 57.886 56.287 -0.002 0.000 0.945 80 K CB 0.157 32.655 32.500 -0.002 0.000 0.750 80 K HN 0.290 nan 8.250 nan 0.000 0.464 81 T N -0.716 113.836 114.554 -0.003 0.000 2.739 81 T HA -0.048 4.302 4.350 -0.000 0.000 0.249 81 T C 1.764 176.462 174.700 -0.003 0.000 1.050 81 T CA 0.585 62.683 62.100 -0.003 0.000 1.165 81 T CB -0.269 68.598 68.868 -0.003 0.000 0.872 81 T HN 0.007 nan 8.240 nan 0.000 0.411 82 I N 2.574 123.142 120.570 -0.003 0.000 2.597 82 I HA -0.117 4.053 4.170 -0.000 0.000 0.262 82 I C 2.228 178.343 176.117 -0.004 0.000 1.194 82 I CA 1.112 62.410 61.300 -0.003 0.000 1.437 82 I CB -1.621 36.377 38.000 -0.003 0.000 1.096 82 I HN 0.581 nan 8.210 nan 0.000 0.451 83 E N 1.189 121.387 120.200 -0.003 0.000 1.999 83 E HA -0.169 4.181 4.350 -0.000 0.000 0.198 83 E C 1.932 178.530 176.600 -0.004 0.000 0.960 83 E CA 0.637 57.035 56.400 -0.004 0.000 0.870 83 E CB -0.014 29.684 29.700 -0.003 0.000 0.827 83 E HN 0.426 nan 8.360 nan 0.000 0.511 84 Q N 0.386 120.184 119.800 -0.004 0.000 1.880 84 Q HA -0.272 4.068 4.340 -0.000 0.000 0.243 84 Q C 2.433 178.430 176.000 -0.005 0.000 1.047 84 Q CA 2.500 58.300 55.803 -0.005 0.000 0.893 84 Q CB -0.754 27.981 28.738 -0.005 0.000 0.999 84 Q HN 0.429 nan 8.270 nan 0.000 0.419 85 L N -0.267 120.953 121.223 -0.006 0.000 2.230 85 L HA -0.256 4.084 4.340 -0.000 0.000 0.217 85 L C 2.477 179.343 176.870 -0.007 0.000 1.090 85 L CA 0.892 55.728 54.840 -0.006 0.000 0.771 85 L CB -0.518 41.538 42.059 -0.006 0.000 0.892 85 L HN 0.400 nan 8.230 nan 0.000 0.438 86 M N -0.086 119.511 119.600 -0.006 0.000 2.492 86 M HA -0.059 4.421 4.480 -0.000 0.000 0.262 86 M C 1.383 177.679 176.300 -0.006 0.000 1.090 86 M CA 1.662 56.959 55.300 -0.006 0.000 1.110 86 M CB -0.455 32.142 32.600 -0.005 0.000 1.407 86 M HN 0.330 nan 8.290 nan 0.000 0.470 87 T N -3.333 111.217 114.554 -0.006 0.000 3.641 87 T HA 0.283 4.633 4.350 -0.000 0.000 0.313 87 T C -0.175 174.520 174.700 -0.007 0.000 0.952 87 T CA -0.477 61.619 62.100 -0.007 0.000 1.004 87 T CB -0.668 68.197 68.868 -0.006 0.000 1.209 87 T HN 0.134 nan 8.240 nan 0.000 0.493 88 L N 2.539 123.757 121.223 -0.008 0.000 2.959 88 L HA 0.498 4.838 4.340 -0.000 0.000 0.236 88 L C -1.082 175.782 176.870 -0.010 0.000 1.296 88 L CA -0.405 54.430 54.840 -0.008 0.000 1.047 88 L CB -0.146 41.908 42.059 -0.008 0.000 1.395 88 L HN 0.156 nan 8.230 nan 0.000 0.492 89 D N 2.108 122.502 120.400 -0.010 0.000 2.277 89 D HA 0.238 4.878 4.640 -0.000 0.000 0.249 89 D C -0.001 176.291 176.300 -0.013 0.000 1.134 89 D CA -0.041 53.952 54.000 -0.012 0.000 0.863 89 D CB 2.616 43.409 40.800 -0.012 0.000 1.143 89 D HN 0.210 nan 8.370 nan 0.000 0.458 90 L N 3.710 124.923 121.223 -0.016 0.000 3.165 90 L HA 0.201 4.541 4.340 -0.000 0.000 0.327 90 L C -2.470 174.388 176.870 -0.021 0.000 1.294 90 L CA -0.898 53.932 54.840 -0.017 0.000 0.838 90 L CB 0.842 42.892 42.059 -0.016 0.000 1.274 90 L HN 0.191 nan 8.230 nan 0.000 0.590 91 P HA 0.264 nan 4.420 nan 0.000 0.284 91 P C 0.674 177.959 177.300 -0.025 0.000 1.459 91 P CA -0.191 62.893 63.100 -0.027 0.000 0.982 91 P CB 1.529 33.211 31.700 -0.030 0.000 1.184 92 T N 2.168 116.707 114.554 -0.024 0.000 2.595 92 T HA -0.074 4.276 4.350 -0.000 0.000 0.264 92 T C 1.169 175.859 174.700 -0.017 0.000 1.058 92 T CA 2.065 64.154 62.100 -0.018 0.000 1.166 92 T CB -0.624 68.234 68.868 -0.016 0.000 0.863 92 T HN 0.476 nan 8.240 nan 0.000 0.415 93 G N 1.156 109.943 108.800 -0.022 0.000 4.885 93 G HA2 0.549 4.509 3.960 -0.000 0.000 0.263 93 G HA3 0.549 4.509 3.960 -0.000 0.000 0.263 93 G C -0.761 174.102 174.900 -0.062 0.000 1.168 93 G CA -0.322 44.763 45.100 -0.025 0.000 0.906 93 G HN 0.473 nan 8.290 nan 0.000 0.575 94 V N -0.264 119.612 119.914 -0.063 0.000 3.019 94 V HA 0.790 4.910 4.120 -0.000 0.000 0.317 94 V C -0.809 175.238 176.094 -0.079 0.000 1.094 94 V CA -0.885 61.367 62.300 -0.080 0.000 1.000 94 V CB 2.287 34.076 31.823 -0.058 0.000 1.060 94 V HN 0.267 nan 8.190 nan 0.000 0.443 95 E N 2.391 122.540 120.200 -0.085 0.000 2.290 95 E HA 0.583 4.933 4.350 -0.000 0.000 0.274 95 E C -1.441 175.128 176.600 -0.050 0.000 0.889 95 E CA -0.545 55.813 56.400 -0.069 0.000 0.760 95 E CB 1.586 31.234 29.700 -0.087 0.000 1.206 95 E HN 0.595 nan 8.360 nan 0.000 0.419 96 I N 0.246 120.794 120.570 -0.036 0.000 2.740 96 I HA 0.722 4.892 4.170 -0.000 0.000 0.303 96 I C -0.555 175.549 176.117 -0.021 0.000 1.044 96 I CA -0.758 60.527 61.300 -0.026 0.000 1.064 96 I CB 1.829 39.817 38.000 -0.021 0.000 1.249 96 I HN 0.345 nan 8.210 nan 0.000 0.433 97 E N 3.384 123.575 120.200 -0.016 0.000 2.256 97 E HA 0.583 4.933 4.350 -0.000 0.000 0.267 97 E C -1.391 175.203 176.600 -0.009 0.000 0.892 97 E CA -0.732 55.661 56.400 -0.012 0.000 0.775 97 E CB 3.198 32.892 29.700 -0.011 0.000 1.207 97 E HN 0.637 nan 8.360 nan 0.000 0.420 98 I N 2.354 122.920 120.570 -0.008 0.000 2.406 98 I HA 0.296 4.466 4.170 -0.000 0.000 0.290 98 I C -1.010 175.105 176.117 -0.004 0.000 0.999 98 I CA -0.356 60.940 61.300 -0.006 0.000 1.124 98 I CB 0.571 38.567 38.000 -0.006 0.000 1.289 98 I HN 0.139 nan 8.210 nan 0.000 0.441 99 K N 4.065 124.463 120.400 -0.003 0.000 2.532 99 K HA 0.620 4.940 4.320 -0.000 0.000 0.265 99 K C -1.251 175.348 176.600 -0.002 0.000 0.948 99 K CA -0.789 55.496 56.287 -0.002 0.000 0.842 99 K CB 2.194 34.693 32.500 -0.002 0.000 1.392 99 K HN 0.407 nan 8.250 nan 0.000 0.436 100 T N 0.786 115.340 114.554 -0.001 0.000 3.296 100 T HA 0.652 5.002 4.350 -0.000 0.000 0.333 100 T C -0.475 174.225 174.700 -0.001 0.000 1.280 100 T CA -0.390 61.709 62.100 -0.001 0.000 1.558 100 T CB 0.308 69.175 68.868 -0.001 0.000 0.929 100 T HN 0.623 nan 8.240 nan 0.000 0.596 101 V N 0.000 119.914 119.914 -0.000 0.000 2.409 101 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 101 V CA 0.000 nan 62.300 nan 0.000 1.235 101 V CB 0.000 nan 31.823 nan 0.000 1.184 101 V HN 0.000 nan 8.190 nan 0.000 0.556