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 2wri_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 -0.000 0.000 1.064 4 I N 1.457 122.027 120.570 -0.001 0.000 2.562 4 I HA 0.403 4.573 4.170 -0.000 0.000 0.301 4 I C -0.404 175.712 176.117 -0.001 0.000 1.003 4 I CA -0.602 60.698 61.300 -0.001 0.000 1.127 4 I CB 1.574 39.574 38.000 -0.002 0.000 1.304 4 I HN -0.033 nan 8.210 nan 0.000 0.446 5 R N 5.112 125.611 120.500 -0.001 0.000 2.502 5 R HA 0.749 5.089 4.340 -0.000 0.000 0.300 5 R C -1.633 174.666 176.300 -0.002 0.000 0.984 5 R CA -0.655 55.445 56.100 -0.001 0.000 0.882 5 R CB 1.167 31.467 30.300 -0.000 0.000 1.180 5 R HN 0.663 nan 8.270 nan 0.000 0.444 6 I N 0.855 121.423 120.570 -0.002 0.000 2.441 6 I HA 0.517 4.687 4.170 -0.000 0.000 0.295 6 I C -0.718 175.397 176.117 -0.003 0.000 0.994 6 I CA -0.684 60.614 61.300 -0.004 0.000 1.144 6 I CB 1.680 39.677 38.000 -0.005 0.000 1.314 6 I HN 0.237 nan 8.210 nan 0.000 0.445 7 K N 6.293 126.689 120.400 -0.005 0.000 2.265 7 K HA 0.574 4.894 4.320 -0.000 0.000 0.267 7 K C -1.269 175.325 176.600 -0.010 0.000 0.994 7 K CA -0.406 55.878 56.287 -0.005 0.000 0.860 7 K CB 1.755 34.251 32.500 -0.006 0.000 1.099 7 K HN 0.708 nan 8.250 nan 0.000 0.448 8 L N 4.284 125.504 121.223 -0.006 0.000 2.298 8 L HA 0.468 4.808 4.340 -0.000 0.000 0.284 8 L C 0.145 177.010 176.870 -0.008 0.000 1.013 8 L CA -0.439 54.395 54.840 -0.011 0.000 0.824 8 L CB 1.273 43.328 42.059 -0.006 0.000 1.221 8 L HN 0.359 nan 8.230 nan 0.000 0.418 9 R N 1.792 122.273 120.500 -0.031 0.000 2.888 9 R HA 0.931 5.271 4.340 -0.000 0.000 0.266 9 R C -0.498 175.745 176.300 -0.095 0.000 1.020 9 R CA -0.896 55.179 56.100 -0.041 0.000 0.963 9 R CB 2.418 32.684 30.300 -0.057 0.000 1.197 9 R HN 0.715 nan 8.270 nan 0.000 0.481 10 G N -0.278 108.451 108.800 -0.118 0.000 2.313 10 G HA2 0.162 4.122 3.960 -0.000 0.000 0.296 10 G HA3 0.162 4.122 3.960 -0.000 0.000 0.296 10 G C -0.745 174.116 174.900 -0.066 0.000 1.356 10 G CA -0.803 44.152 45.100 -0.241 0.000 0.833 10 G HN 0.477 nan 8.290 nan 0.000 0.552 11 F N -0.552 119.475 119.950 0.129 0.000 2.383 11 F HA 0.267 4.794 4.527 0.000 0.000 0.287 11 F C 1.175 177.084 175.800 0.182 0.000 1.069 11 F CA 0.064 58.182 58.000 0.196 0.000 1.402 11 F CB 0.646 39.705 39.000 0.100 0.000 1.116 11 F HN 0.285 nan 8.300 nan 0.000 0.549 12 D N 0.657 121.181 120.400 0.207 0.000 2.325 12 D HA -0.032 4.608 4.640 -0.000 0.000 0.251 12 D C 1.089 177.299 176.300 -0.151 0.000 1.196 12 D CA 0.034 54.051 54.000 0.028 0.000 0.866 12 D CB 0.349 41.145 40.800 -0.006 0.000 1.101 12 D HN 0.334 nan 8.370 nan 0.000 0.476 13 H N 3.346 122.181 119.070 -0.393 0.000 2.555 13 H HA 0.037 4.593 4.556 -0.000 0.000 0.269 13 H C 1.030 176.240 175.328 -0.197 0.000 0.988 13 H CA 0.541 56.311 56.048 -0.463 0.000 1.178 13 H CB 0.407 29.752 29.762 -0.695 0.000 1.373 13 H HN 0.386 nan 8.280 nan 0.000 0.588 14 K N 1.406 121.381 120.400 -0.709 0.000 2.168 14 K HA -0.045 4.275 4.320 -0.000 0.000 0.201 14 K C 2.135 178.596 176.600 -0.231 0.000 1.049 14 K CA 1.092 57.079 56.287 -0.500 0.000 0.974 14 K CB 0.270 32.501 32.500 -0.448 0.000 0.792 14 K HN 0.325 nan 8.250 nan 0.000 0.463 15 T N -0.110 114.337 114.554 -0.178 0.000 2.985 15 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 15 T C 1.793 176.444 174.700 -0.082 0.000 1.076 15 T CA 0.278 62.316 62.100 -0.103 0.000 1.135 15 T CB -0.030 68.793 68.868 -0.075 0.000 0.890 15 T HN 0.089 nan 8.240 nan 0.000 0.480 16 L N 1.304 122.473 121.223 -0.090 0.000 2.240 16 L HA 0.105 4.445 4.340 -0.000 0.000 0.211 16 L C 1.804 178.648 176.870 -0.043 0.000 1.106 16 L CA 1.774 56.581 54.840 -0.055 0.000 0.793 16 L CB -1.022 41.014 42.059 -0.039 0.000 0.927 16 L HN 0.223 nan 8.230 nan 0.000 0.446 17 D N -0.181 120.180 120.400 -0.065 0.000 2.097 17 D HA -0.091 4.549 4.640 -0.000 0.000 0.197 17 D C 2.196 178.475 176.300 -0.035 0.000 0.984 17 D CA 1.432 55.409 54.000 -0.039 0.000 0.826 17 D CB 0.369 41.135 40.800 -0.056 0.000 0.973 17 D HN 0.371 nan 8.370 nan 0.000 0.460 18 A N 0.213 123.004 122.820 -0.050 0.000 1.825 18 A HA -0.115 4.205 4.320 -0.000 0.000 0.214 18 A C 1.951 179.517 177.584 -0.029 0.000 1.206 18 A CA 2.023 54.037 52.037 -0.038 0.000 0.609 18 A CB -1.111 17.861 19.000 -0.046 0.000 0.851 18 A HN 0.311 nan 8.150 nan 0.000 0.445 19 S N -0.350 115.331 115.700 -0.032 0.000 2.977 19 S HA 0.336 4.806 4.470 -0.000 0.000 0.241 19 S C 0.890 175.478 174.600 -0.020 0.000 0.994 19 S CA 0.802 58.987 58.200 -0.025 0.000 1.054 19 S CB -0.395 62.788 63.200 -0.028 0.000 0.818 19 S HN 0.943 nan 8.310 nan 0.000 0.534 20 A N 1.175 123.985 122.820 -0.017 0.000 1.921 20 A HA 0.336 4.656 4.320 -0.000 0.000 0.202 20 A C 1.603 179.182 177.584 -0.008 0.000 1.721 20 A CA 0.138 52.169 52.037 -0.010 0.000 1.025 20 A CB -0.283 18.713 19.000 -0.006 0.000 1.060 20 A HN 0.465 nan 8.150 nan 0.000 0.535 21 Q N -0.474 119.321 119.800 -0.008 0.000 2.452 21 Q HA 0.001 4.341 4.340 -0.000 0.000 0.214 21 Q C 1.350 177.345 176.000 -0.008 0.000 0.966 21 Q CA 0.635 56.434 55.803 -0.006 0.000 0.964 21 Q CB 0.094 28.828 28.738 -0.006 0.000 0.992 21 Q HN 0.372 nan 8.270 nan 0.000 0.517 22 K N 0.065 120.460 120.400 -0.010 0.000 2.325 22 K HA 0.136 4.456 4.320 -0.000 0.000 0.203 22 K C 0.935 177.530 176.600 -0.009 0.000 1.128 22 K CA 0.344 56.624 56.287 -0.010 0.000 0.931 22 K CB 0.283 32.775 32.500 -0.014 0.000 1.125 22 K HN 0.266 nan 8.250 nan 0.000 0.487 23 I N 2.182 122.746 120.570 -0.009 0.000 3.607 23 I HA -0.051 4.119 4.170 -0.000 0.000 0.303 23 I C 0.910 177.024 176.117 -0.005 0.000 1.261 23 I CA 0.039 61.335 61.300 -0.007 0.000 1.215 23 I CB 0.081 38.076 38.000 -0.008 0.000 1.043 23 I HN -0.153 nan 8.210 nan 0.000 0.465 24 V N -0.282 119.630 119.914 -0.005 0.000 3.442 24 V HA -0.015 4.105 4.120 -0.000 0.000 0.205 24 V C 1.886 177.978 176.094 -0.003 0.000 1.320 24 V CA 0.179 62.477 62.300 -0.003 0.000 1.306 24 V CB -0.092 31.730 31.823 -0.002 0.000 1.267 24 V HN 0.254 nan 8.190 nan 0.000 0.538 25 E N 1.382 121.580 120.200 -0.004 0.000 2.331 25 E HA -0.146 4.204 4.350 -0.000 0.000 0.199 25 E C 1.679 178.277 176.600 -0.004 0.000 1.008 25 E CA 1.295 57.693 56.400 -0.003 0.000 0.843 25 E CB -0.126 29.571 29.700 -0.004 0.000 0.761 25 E HN 0.574 nan 8.360 nan 0.000 0.507 26 A N 0.012 122.829 122.820 -0.004 0.000 2.348 26 A HA 0.452 4.772 4.320 -0.000 0.000 0.224 26 A C 1.712 179.293 177.584 -0.004 0.000 1.227 26 A CA 0.575 52.609 52.037 -0.005 0.000 0.885 26 A CB 0.376 19.372 19.000 -0.006 0.000 0.933 26 A HN 0.221 nan 8.150 nan 0.000 0.506 27 A N -0.623 122.195 122.820 -0.003 0.000 2.066 27 A HA 0.272 4.592 4.320 -0.000 0.000 0.198 27 A C 1.964 179.547 177.584 -0.002 0.000 1.405 27 A CA 0.336 52.371 52.037 -0.003 0.000 0.973 27 A CB -0.010 18.988 19.000 -0.003 0.000 1.026 27 A HN 0.332 nan 8.150 nan 0.000 0.474 28 R N 0.078 120.577 120.500 -0.002 0.000 2.064 28 R HA -0.063 4.277 4.340 -0.000 0.000 0.228 28 R C 2.466 178.766 176.300 -0.002 0.000 1.144 28 R CA 1.646 57.745 56.100 -0.001 0.000 0.932 28 R CB -0.334 29.965 30.300 -0.001 0.000 0.833 28 R HN 0.484 nan 8.270 nan 0.000 0.429 29 R N 1.212 121.710 120.500 -0.002 0.000 2.105 29 R HA -0.107 4.233 4.340 -0.000 0.000 0.239 29 R C 1.603 177.902 176.300 -0.002 0.000 1.135 29 R CA 1.950 58.049 56.100 -0.002 0.000 0.967 29 R CB -0.222 30.077 30.300 -0.002 0.000 0.861 29 R HN 0.267 nan 8.270 nan 0.000 0.442 30 S N -0.657 115.042 115.700 -0.002 0.000 2.805 30 S HA 0.232 4.702 4.470 -0.000 0.000 0.230 30 S C 0.654 175.253 174.600 -0.002 0.000 0.968 30 S CA 0.160 58.359 58.200 -0.002 0.000 0.976 30 S CB -0.015 63.184 63.200 -0.003 0.000 0.787 30 S HN 0.722 nan 8.310 nan 0.000 0.533 31 G N 0.288 109.087 108.800 -0.002 0.000 2.331 31 G HA2 0.390 4.350 3.960 -0.000 0.000 0.479 31 G HA3 0.390 4.350 3.960 -0.000 0.000 0.479 31 G C -0.243 174.656 174.900 -0.001 0.000 1.262 31 G CA -0.453 44.646 45.100 -0.001 0.000 1.029 31 G HN 1.312 nan 8.290 nan 0.000 0.487 32 A N 0.110 122.929 122.820 -0.001 0.000 2.616 32 A HA 0.331 4.651 4.320 -0.000 0.000 0.242 32 A C 1.126 178.710 177.584 -0.001 0.000 0.987 32 A CA 1.933 53.969 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 0.976 nan 8.150 nan 0.000 0.496 33 Q N -0.261 119.539 119.800 -0.000 0.000 2.858 33 Q HA 0.238 4.578 4.340 -0.000 0.000 0.253 33 Q C -0.349 175.651 176.000 -0.000 0.000 1.191 33 Q CA 0.579 56.382 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 0.618 nan 8.270 nan 0.000 0.576 34 V N 0.421 120.335 119.914 0.000 0.000 2.777 34 V HA 0.163 4.283 4.120 -0.000 0.000 0.306 34 V C -0.662 175.432 176.094 0.001 0.000 1.112 34 V CA -0.891 61.409 62.300 0.000 0.000 0.917 34 V CB 2.012 33.835 31.823 -0.000 0.000 1.018 34 V HN 0.870 nan 8.190 nan 0.000 0.426 35 S N 2.826 118.527 115.700 0.002 0.000 2.481 35 S HA 0.521 4.991 4.470 -0.000 0.000 0.276 35 S C 0.764 175.366 174.600 0.003 0.000 1.247 35 S CA 0.042 58.243 58.200 0.003 0.000 1.053 35 S CB 0.933 64.135 63.200 0.003 0.000 0.925 35 S HN 1.614 nan 8.310 nan 0.000 0.491 36 G N 3.734 112.537 108.800 0.004 0.000 2.752 36 G HA2 0.152 4.112 3.960 -0.000 0.000 0.226 36 G HA3 0.152 4.112 3.960 -0.000 0.000 0.226 36 G C -2.659 172.245 174.900 0.006 0.000 1.185 36 G CA -0.852 44.251 45.100 0.005 0.000 0.854 36 G HN 0.627 nan 8.290 nan 0.000 0.540 37 P HA 0.130 nan 4.420 nan 0.000 0.265 37 P C 0.229 177.537 177.300 0.013 0.000 1.222 37 P CA 0.208 63.314 63.100 0.009 0.000 0.767 37 P CB 0.246 31.952 31.700 0.009 0.000 0.801 38 I N 3.383 123.961 120.570 0.013 0.000 2.315 38 I HA 0.474 4.644 4.170 -0.000 0.000 0.291 38 I C -2.352 173.778 176.117 0.021 0.000 1.006 38 I CA -2.953 58.356 61.300 0.016 0.000 1.265 38 I CB 1.593 39.600 38.000 0.012 0.000 1.387 38 I HN 0.119 nan 8.210 nan 0.000 0.475 39 P HA 0.371 nan 4.420 nan 0.000 0.297 39 P C -0.743 176.576 177.300 0.032 0.000 1.342 39 P CA -0.313 62.809 63.100 0.037 0.000 0.801 39 P CB 1.346 33.072 31.700 0.044 0.000 0.920 40 L N 4.703 125.945 121.223 0.032 0.000 2.416 40 L HA 0.600 4.940 4.340 -0.000 0.000 0.262 40 L C -1.731 175.154 176.870 0.025 0.000 1.093 40 L CA -2.809 52.046 54.840 0.024 0.000 0.801 40 L CB -0.168 41.903 42.059 0.018 0.000 1.191 40 L HN 0.192 nan 8.230 nan 0.000 0.459 41 P HA -0.036 nan 4.420 nan 0.000 0.266 41 P C -0.509 176.793 177.300 0.003 0.000 1.180 41 P CA 0.179 63.283 63.100 0.007 0.000 0.765 41 P CB 0.279 31.980 31.700 0.002 0.000 0.806 42 T N 3.677 118.222 114.554 -0.015 0.000 2.875 42 T HA 0.268 4.618 4.350 -0.000 0.000 0.284 42 T C 0.498 175.168 174.700 -0.051 0.000 0.995 42 T CA -0.652 61.419 62.100 -0.049 0.000 1.060 42 T CB 0.538 69.324 68.868 -0.136 0.000 0.967 42 T HN 0.208 nan 8.240 nan 0.000 0.476 43 R N 2.726 123.204 120.500 -0.036 0.000 2.308 43 R HA 0.296 4.636 4.340 -0.000 0.000 0.325 43 R C -0.748 175.541 176.300 -0.019 0.000 1.161 43 R CA -0.349 55.742 56.100 -0.014 0.000 1.022 43 R CB -0.021 30.288 30.300 0.015 0.000 1.091 43 R HN 0.382 nan 8.270 nan 0.000 0.497 44 V N 4.710 124.606 119.914 -0.030 0.000 2.455 44 V HA 0.253 4.373 4.120 -0.000 0.000 0.273 44 V C 0.898 176.995 176.094 0.005 0.000 1.045 44 V CA -0.218 62.068 62.300 -0.024 0.000 0.976 44 V CB 0.979 32.781 31.823 -0.036 0.000 0.993 44 V HN 0.447 nan 8.190 nan 0.000 0.475 45 R N 5.375 125.901 120.500 0.044 0.000 2.360 45 R HA 0.527 4.867 4.340 -0.000 0.000 0.318 45 R C -0.457 175.932 176.300 0.149 0.000 0.950 45 R CA -0.662 55.477 56.100 0.065 0.000 0.837 45 R CB 1.085 31.454 30.300 0.115 0.000 1.165 45 R HN 0.711 nan 8.270 nan 0.000 0.458 46 R N 2.839 123.368 120.500 0.048 0.000 2.643 46 R HA 0.447 4.787 4.340 -0.000 0.000 0.272 46 R C -1.037 175.298 176.300 0.057 0.000 0.995 46 R CA -0.493 55.688 56.100 0.134 0.000 1.032 46 R CB 1.185 31.475 30.300 -0.017 0.000 1.126 46 R HN 0.301 nan 8.270 nan 0.000 0.505 47 F N 0.034 120.037 119.950 0.089 0.000 2.577 47 F HA 0.261 4.788 4.527 -0.000 0.000 0.344 47 F C -0.282 175.560 175.800 0.070 0.000 1.145 47 F CA -0.709 57.365 58.000 0.124 0.000 0.996 47 F CB 2.095 41.257 39.000 0.271 0.000 1.248 47 F HN 0.296 nan 8.300 nan 0.000 0.447 48 T N 3.363 118.023 114.554 0.178 0.000 2.744 48 T HA 0.622 4.972 4.350 -0.000 0.000 0.291 48 T C -0.624 174.107 174.700 0.052 0.000 0.957 48 T CA -0.554 61.641 62.100 0.158 0.000 1.002 48 T CB 1.594 70.584 68.868 0.204 0.000 0.919 48 T HN 0.421 nan 8.240 nan 0.000 0.468 49 V N 4.653 124.541 119.914 -0.043 0.000 3.078 49 V HA 0.596 4.716 4.120 -0.000 0.000 0.311 49 V C -1.154 174.897 176.094 -0.071 0.000 1.138 49 V CA -1.408 60.879 62.300 -0.022 0.000 1.007 49 V CB 1.990 33.832 31.823 0.031 0.000 1.045 49 V HN 0.848 nan 8.190 nan 0.000 0.432 50 I N 3.233 123.784 120.570 -0.032 0.000 2.416 50 I HA 0.489 4.659 4.170 -0.000 0.000 0.288 50 I C 1.384 177.495 176.117 -0.011 0.000 1.051 50 I CA -0.098 61.183 61.300 -0.031 0.000 1.375 50 I CB 0.628 38.623 38.000 -0.008 0.000 1.407 50 I HN 0.739 nan 8.210 nan 0.000 0.516 51 R N 4.437 124.922 120.500 -0.026 0.000 2.168 51 R HA -0.161 4.179 4.340 -0.000 0.000 0.242 51 R C 1.138 177.458 176.300 0.034 0.000 1.123 51 R CA 1.992 58.086 56.100 -0.009 0.000 0.928 51 R CB -0.719 29.564 30.300 -0.029 0.000 0.873 51 R HN 0.914 nan 8.270 nan 0.000 0.434 52 G N -0.129 108.712 108.800 0.068 0.000 2.547 52 G HA2 0.237 4.197 3.960 -0.000 0.000 0.291 52 G HA3 0.237 4.197 3.960 -0.000 0.000 0.291 52 G C -1.582 173.389 174.900 0.119 0.000 1.211 52 G CA -0.853 44.316 45.100 0.115 0.000 0.950 52 G HN 0.142 nan 8.290 nan 0.000 0.504 53 P HA 0.081 nan 4.420 nan 0.000 0.217 53 P C 0.077 177.467 177.300 0.150 0.000 1.154 53 P CA 0.454 63.631 63.100 0.129 0.000 0.841 53 P CB 0.351 32.130 31.700 0.133 0.000 0.790 54 F N 1.350 121.318 119.950 0.029 0.000 2.420 54 F HA 0.352 4.879 4.527 -0.000 0.000 0.342 54 F C 0.327 176.072 175.800 -0.092 0.000 1.113 54 F CA -1.060 56.924 58.000 -0.026 0.000 1.059 54 F CB 0.754 39.729 39.000 -0.041 0.000 1.128 54 F HN -0.341 nan 8.300 nan 0.000 0.475 55 K N 4.740 124.900 120.400 -0.400 0.000 2.435 55 K HA -0.175 4.145 4.320 -0.000 0.000 0.249 55 K C -0.778 175.627 176.600 -0.324 0.000 1.037 55 K CA 1.330 57.428 56.287 -0.314 0.000 1.129 55 K CB -0.487 31.777 32.500 -0.393 0.000 0.737 55 K HN 0.601 nan 8.250 nan 0.000 0.462 56 H N 1.039 120.102 119.070 -0.013 0.000 4.667 56 H HA 0.004 4.560 4.556 -0.000 0.000 0.414 56 H C 0.252 175.567 175.328 -0.021 0.000 1.249 56 H CA -0.441 55.610 56.048 0.004 0.000 1.337 56 H CB 0.114 29.889 29.762 0.022 0.000 3.472 56 H HN 0.449 nan 8.280 nan 0.000 0.552 57 K N 0.734 121.158 120.400 0.040 0.000 2.455 57 K HA -0.142 4.178 4.320 -0.000 0.000 0.200 57 K C 0.229 176.832 176.600 0.005 0.000 1.045 57 K CA 1.445 57.735 56.287 0.005 0.000 0.932 57 K CB 0.245 32.733 32.500 -0.021 0.000 0.754 57 K HN 0.454 nan 8.250 nan 0.000 0.486 58 D N -1.669 118.746 120.400 0.025 0.000 2.509 58 D HA 0.068 4.708 4.640 -0.000 0.000 0.275 58 D C -0.560 175.728 176.300 -0.020 0.000 1.189 58 D CA -0.436 53.561 54.000 -0.004 0.000 1.098 58 D CB -0.156 40.646 40.800 0.003 0.000 1.177 58 D HN -0.107 nan 8.370 nan 0.000 0.599 59 S N -0.367 115.307 115.700 -0.043 0.000 4.344 59 S HA -0.203 4.267 4.470 -0.000 0.000 0.220 59 S C 0.300 174.853 174.600 -0.077 0.000 0.655 59 S CA 0.555 58.715 58.200 -0.067 0.000 1.293 59 S CB -0.429 62.731 63.200 -0.067 0.000 2.077 59 S HN 0.274 nan 8.310 nan 0.000 0.348 60 R N 2.561 122.985 120.500 -0.127 0.000 3.310 60 R HA 0.724 5.064 4.340 -0.000 0.000 0.214 60 R C -0.179 176.001 176.300 -0.199 0.000 1.680 60 R CA -0.913 55.093 56.100 -0.158 0.000 0.927 60 R CB 0.535 30.709 30.300 -0.209 0.000 2.186 60 R HN 0.637 nan 8.270 nan 0.000 0.538 61 E N 1.399 121.427 120.200 -0.288 0.000 3.575 61 E HA 0.039 4.389 4.350 -0.000 0.000 0.390 61 E C -1.784 174.546 176.600 -0.449 0.000 1.009 61 E CA -0.250 55.973 56.400 -0.296 0.000 0.750 61 E CB 0.318 29.904 29.700 -0.191 0.000 1.339 61 E HN 0.776 nan 8.360 nan 0.000 0.475 62 H N 3.000 121.832 119.070 -0.397 0.000 2.529 62 H HA 0.816 5.372 4.556 -0.000 0.000 0.348 62 H C -0.521 174.569 175.328 -0.396 0.000 1.152 62 H CA -0.943 54.788 56.048 -0.529 0.000 1.202 62 H CB 1.477 31.116 29.762 -0.205 0.000 1.562 62 H HN 0.267 nan 8.280 nan 0.000 0.515 63 F N -0.697 119.358 119.950 0.175 0.000 2.650 63 F HA 0.506 5.033 4.527 -0.000 0.000 0.320 63 F C -0.527 175.318 175.800 0.076 0.000 1.091 63 F CA -1.304 56.735 58.000 0.066 0.000 0.962 63 F CB 1.899 40.908 39.000 0.015 0.000 1.363 63 F HN 0.634 nan 8.300 nan 0.000 0.482 64 E N 0.630 121.011 120.200 0.302 0.000 2.493 64 E HA 0.755 5.105 4.350 -0.000 0.000 0.243 64 E C -1.882 174.745 176.600 0.046 0.000 0.875 64 E CA -1.195 55.334 56.400 0.216 0.000 0.872 64 E CB 2.508 32.278 29.700 0.116 0.000 1.476 64 E HN 0.567 nan 8.360 nan 0.000 0.394 65 L N 0.785 122.033 121.223 0.043 0.000 2.595 65 L HA 0.337 4.677 4.340 -0.000 0.000 0.259 65 L C -1.388 175.464 176.870 -0.030 0.000 1.033 65 L CA -0.067 54.708 54.840 -0.107 0.000 0.901 65 L CB 1.247 43.213 42.059 -0.156 0.000 1.151 65 L HN 0.469 nan 8.230 nan 0.000 0.453 66 R N 2.098 122.586 120.500 -0.020 0.000 2.340 66 R HA 0.554 4.894 4.340 -0.000 0.000 0.300 66 R C -0.373 175.995 176.300 0.114 0.000 1.069 66 R CA -0.292 55.785 56.100 -0.039 0.000 0.984 66 R CB 0.969 31.146 30.300 -0.204 0.000 1.003 66 R HN 0.451 nan 8.270 nan 0.000 0.459 67 T N 3.937 118.542 114.554 0.086 0.000 3.029 67 T HA 0.170 4.520 4.350 -0.000 0.000 0.346 67 T C -0.642 174.083 174.700 0.041 0.000 1.211 67 T CA -0.636 61.578 62.100 0.190 0.000 1.009 67 T CB -0.120 68.849 68.868 0.168 0.000 1.084 67 T HN 0.446 nan 8.240 nan 0.000 0.536 68 H N 2.400 121.544 119.070 0.122 0.000 2.707 68 H HA 0.359 4.915 4.556 -0.000 0.000 0.359 68 H C 0.594 175.947 175.328 0.042 0.000 1.113 68 H CA 0.061 56.157 56.048 0.080 0.000 1.422 68 H CB 0.500 30.325 29.762 0.104 0.000 1.443 68 H HN 0.334 nan 8.280 nan 0.000 0.591 69 N N 1.988 120.776 118.700 0.147 0.000 2.240 69 N HA 0.497 5.237 4.740 -0.000 0.000 0.302 69 N C -0.780 174.773 175.510 0.070 0.000 1.106 69 N CA -0.765 52.332 53.050 0.079 0.000 0.778 69 N CB 2.364 40.879 38.487 0.046 0.000 1.431 69 N HN 0.497 nan 8.380 nan 0.000 0.479 70 R N 0.741 121.268 120.500 0.045 0.000 2.522 70 R HA 0.398 4.738 4.340 -0.000 0.000 0.273 70 R C -1.495 174.816 176.300 0.019 0.000 1.133 70 R CA -0.658 55.462 56.100 0.034 0.000 0.969 70 R CB 1.803 32.124 30.300 0.035 0.000 1.235 70 R HN 0.417 nan 8.270 nan 0.000 0.433 71 L N 2.893 124.126 121.223 0.016 0.000 2.333 71 L HA 0.835 5.175 4.340 -0.000 0.000 0.269 71 L C -1.432 175.443 176.870 0.008 0.000 1.010 71 L CA -0.665 54.181 54.840 0.010 0.000 0.818 71 L CB 2.353 44.417 42.059 0.009 0.000 1.306 71 L HN 0.396 nan 8.230 nan 0.000 0.430 72 V N 2.614 122.531 119.914 0.004 0.000 2.851 72 V HA 0.537 4.657 4.120 -0.000 0.000 0.307 72 V C -1.472 174.623 176.094 0.002 0.000 1.129 72 V CA -0.735 61.567 62.300 0.003 0.000 0.932 72 V CB 2.031 33.855 31.823 0.002 0.000 1.024 72 V HN 0.752 nan 8.190 nan 0.000 0.426 73 D N 3.261 123.662 120.400 0.002 0.000 2.350 73 D HA 0.619 5.259 4.640 -0.000 0.000 0.245 73 D C -0.469 175.831 176.300 0.000 0.000 1.036 73 D CA -0.219 53.782 54.000 0.001 0.000 0.848 73 D CB 2.519 43.320 40.800 0.001 0.000 1.307 73 D HN 0.616 nan 8.370 nan 0.000 0.469 74 I N 1.063 121.633 120.570 -0.000 0.000 2.359 74 I HA 0.301 4.471 4.170 -0.000 0.000 0.284 74 I C 1.880 177.997 176.117 -0.000 0.000 1.018 74 I CA -0.832 60.468 61.300 -0.000 0.000 1.173 74 I CB 0.877 38.876 38.000 -0.001 0.000 1.326 74 I HN 0.416 nan 8.210 nan 0.000 0.462 75 I N 3.172 123.742 120.570 0.000 0.000 2.280 75 I HA -0.300 3.870 4.170 -0.000 0.000 0.226 75 I C 0.748 176.865 176.117 -0.000 0.000 0.970 75 I CA 1.736 63.036 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 0.811 nan 8.210 nan 0.000 0.382 76 N N 2.215 120.915 118.700 -0.000 0.000 2.392 76 N HA 0.405 5.145 4.740 -0.000 0.000 0.283 76 N C -2.780 172.730 175.510 -0.001 0.000 1.003 76 N CA -2.746 50.304 53.050 -0.000 0.000 0.892 76 N CB 1.430 39.917 38.487 -0.000 0.000 1.193 76 N HN 0.138 nan 8.380 nan 0.000 0.487 77 P HA 0.059 nan 4.420 nan 0.000 0.264 77 P C -1.079 176.220 177.300 -0.001 0.000 1.236 77 P CA 0.135 63.235 63.100 -0.001 0.000 0.811 77 P CB 0.118 31.818 31.700 -0.001 0.000 0.840 78 N N 3.838 122.537 118.700 -0.001 0.000 2.477 78 N HA 0.269 5.009 4.740 -0.000 0.000 0.284 78 N C 1.276 176.785 175.510 -0.002 0.000 1.182 78 N CA -0.700 52.349 53.050 -0.001 0.000 0.949 78 N CB 1.297 39.783 38.487 -0.001 0.000 1.204 78 N HN 0.224 nan 8.380 nan 0.000 0.526 79 R N 0.885 121.384 120.500 -0.002 0.000 2.156 79 R HA 0.058 4.398 4.340 -0.000 0.000 0.207 79 R C 1.623 177.921 176.300 -0.002 0.000 1.040 79 R CA 0.581 56.680 56.100 -0.002 0.000 1.013 79 R CB -0.393 29.906 30.300 -0.002 0.000 0.931 79 R HN 0.610 nan 8.270 nan 0.000 0.465 80 K N 1.138 121.537 120.400 -0.002 0.000 2.360 80 K HA -0.108 4.212 4.320 -0.000 0.000 0.201 80 K C 1.543 178.141 176.600 -0.003 0.000 1.046 80 K CA 1.610 57.895 56.287 -0.002 0.000 0.945 80 K CB 0.155 32.654 32.500 -0.002 0.000 0.750 80 K HN 0.294 nan 8.250 nan 0.000 0.464 81 T N -0.755 113.797 114.554 -0.003 0.000 2.739 81 T HA -0.045 4.305 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 0.568 62.666 62.100 -0.003 0.000 1.165 81 T CB -0.262 68.604 68.868 -0.003 0.000 0.872 81 T HN 0.006 nan 8.240 nan 0.000 0.411 82 I N 2.581 123.150 120.570 -0.003 0.000 2.479 82 I HA -0.114 4.056 4.170 -0.000 0.000 0.258 82 I C 2.228 178.342 176.117 -0.003 0.000 1.165 82 I CA 1.103 62.401 61.300 -0.003 0.000 1.422 82 I CB -1.628 36.371 38.000 -0.003 0.000 1.087 82 I HN 0.580 nan 8.210 nan 0.000 0.441 83 E N 1.206 121.404 120.200 -0.003 0.000 1.999 83 E HA -0.172 4.178 4.350 -0.000 0.000 0.198 83 E C 1.925 178.523 176.600 -0.004 0.000 0.960 83 E CA 0.661 57.059 56.400 -0.003 0.000 0.870 83 E CB -0.018 29.680 29.700 -0.003 0.000 0.827 83 E HN 0.424 nan 8.360 nan 0.000 0.511 84 Q N 0.357 120.155 119.800 -0.004 0.000 1.880 84 Q HA -0.274 4.066 4.340 -0.000 0.000 0.243 84 Q C 2.429 178.426 176.000 -0.005 0.000 1.047 84 Q CA 2.514 58.314 55.803 -0.005 0.000 0.893 84 Q CB -0.766 27.969 28.738 -0.005 0.000 0.999 84 Q HN 0.434 nan 8.270 nan 0.000 0.419 85 L N -0.273 120.947 121.223 -0.005 0.000 2.230 85 L HA -0.256 4.084 4.340 -0.000 0.000 0.217 85 L C 2.475 179.341 176.870 -0.006 0.000 1.090 85 L CA 0.901 55.737 54.840 -0.006 0.000 0.771 85 L CB -0.521 41.534 42.059 -0.006 0.000 0.892 85 L HN 0.401 nan 8.230 nan 0.000 0.438 86 M N -0.080 119.517 119.600 -0.006 0.000 2.492 86 M HA -0.059 4.421 4.480 -0.000 0.000 0.262 86 M C 1.375 177.672 176.300 -0.006 0.000 1.090 86 M CA 1.655 56.952 55.300 -0.006 0.000 1.110 86 M CB -0.460 32.138 32.600 -0.005 0.000 1.407 86 M HN 0.331 nan 8.290 nan 0.000 0.470 87 T N -3.344 111.206 114.554 -0.006 0.000 3.641 87 T HA 0.281 4.631 4.350 -0.000 0.000 0.313 87 T C -0.172 174.523 174.700 -0.007 0.000 0.952 87 T CA -0.476 61.620 62.100 -0.006 0.000 1.004 87 T CB -0.676 68.189 68.868 -0.005 0.000 1.209 87 T HN 0.134 nan 8.240 nan 0.000 0.493 88 L N 2.542 123.760 121.223 -0.008 0.000 2.959 88 L HA 0.497 4.837 4.340 -0.000 0.000 0.236 88 L C -1.076 175.788 176.870 -0.010 0.000 1.296 88 L CA -0.401 54.434 54.840 -0.008 0.000 1.047 88 L CB -0.148 41.906 42.059 -0.008 0.000 1.395 88 L HN 0.158 nan 8.230 nan 0.000 0.492 89 D N 2.059 122.453 120.400 -0.010 0.000 2.277 89 D HA 0.236 4.876 4.640 -0.000 0.000 0.249 89 D C 0.004 176.296 176.300 -0.013 0.000 1.134 89 D CA -0.046 53.947 54.000 -0.012 0.000 0.863 89 D CB 2.620 43.413 40.800 -0.012 0.000 1.143 89 D HN 0.206 nan 8.370 nan 0.000 0.458 90 L N 3.690 124.904 121.223 -0.015 0.000 3.165 90 L HA 0.202 4.542 4.340 -0.000 0.000 0.327 90 L C -2.466 174.392 176.870 -0.020 0.000 1.294 90 L CA -0.900 53.930 54.840 -0.016 0.000 0.838 90 L CB 0.832 42.882 42.059 -0.016 0.000 1.274 90 L HN 0.192 nan 8.230 nan 0.000 0.590 91 P HA 0.264 nan 4.420 nan 0.000 0.284 91 P C 0.667 177.952 177.300 -0.025 0.000 1.459 91 P CA -0.188 62.896 63.100 -0.026 0.000 0.982 91 P CB 1.536 33.218 31.700 -0.029 0.000 1.184 92 T N 2.179 116.719 114.554 -0.023 0.000 2.595 92 T HA -0.072 4.278 4.350 -0.000 0.000 0.264 92 T C 1.171 175.860 174.700 -0.017 0.000 1.058 92 T CA 2.061 64.151 62.100 -0.018 0.000 1.166 92 T CB -0.630 68.228 68.868 -0.016 0.000 0.863 92 T HN 0.476 nan 8.240 nan 0.000 0.415 93 G N 1.172 109.959 108.800 -0.021 0.000 4.864 93 G HA2 0.549 4.509 3.960 -0.000 0.000 0.280 93 G HA3 0.549 4.509 3.960 -0.000 0.000 0.280 93 G C -0.763 174.101 174.900 -0.060 0.000 1.239 93 G CA -0.322 44.763 45.100 -0.025 0.000 0.951 93 G HN 0.474 nan 8.290 nan 0.000 0.583 94 V N -0.251 119.626 119.914 -0.062 0.000 3.019 94 V HA 0.783 4.903 4.120 -0.000 0.000 0.317 94 V C -0.806 175.242 176.094 -0.077 0.000 1.094 94 V CA -0.883 61.370 62.300 -0.078 0.000 1.000 94 V CB 2.281 34.071 31.823 -0.056 0.000 1.060 94 V HN 0.267 nan 8.190 nan 0.000 0.443 95 E N 2.464 122.614 120.200 -0.083 0.000 2.275 95 E HA 0.582 4.932 4.350 -0.000 0.000 0.270 95 E C -1.422 175.149 176.600 -0.049 0.000 0.882 95 E CA -0.546 55.813 56.400 -0.068 0.000 0.758 95 E CB 1.574 31.223 29.700 -0.085 0.000 1.195 95 E HN 0.593 nan 8.360 nan 0.000 0.419 96 I N 0.243 120.792 120.570 -0.035 0.000 2.740 96 I HA 0.722 4.892 4.170 -0.000 0.000 0.303 96 I C -0.546 175.559 176.117 -0.020 0.000 1.044 96 I CA -0.758 60.527 61.300 -0.025 0.000 1.064 96 I CB 1.831 39.819 38.000 -0.020 0.000 1.249 96 I HN 0.342 nan 8.210 nan 0.000 0.433 97 E N 3.336 123.527 120.200 -0.015 0.000 2.288 97 E HA 0.588 4.938 4.350 -0.000 0.000 0.268 97 E C -1.399 175.196 176.600 -0.009 0.000 0.885 97 E CA -0.728 55.664 56.400 -0.012 0.000 0.767 97 E CB 3.203 32.897 29.700 -0.011 0.000 1.220 97 E HN 0.640 nan 8.360 nan 0.000 0.427 98 I N 2.266 122.832 120.570 -0.007 0.000 2.406 98 I HA 0.305 4.475 4.170 -0.000 0.000 0.290 98 I C -1.029 175.086 176.117 -0.004 0.000 0.999 98 I CA -0.361 60.935 61.300 -0.006 0.000 1.124 98 I CB 0.611 38.607 38.000 -0.006 0.000 1.289 98 I HN 0.142 nan 8.210 nan 0.000 0.441 99 K N 4.047 124.445 120.400 -0.003 0.000 2.532 99 K HA 0.618 4.938 4.320 -0.000 0.000 0.265 99 K C -1.273 175.326 176.600 -0.002 0.000 0.948 99 K CA -0.792 55.493 56.287 -0.002 0.000 0.842 99 K CB 2.189 34.688 32.500 -0.002 0.000 1.392 99 K HN 0.414 nan 8.250 nan 0.000 0.436 100 T N 0.779 115.332 114.554 -0.001 0.000 3.198 100 T HA 0.655 5.005 4.350 -0.000 0.000 0.352 100 T C -0.480 174.219 174.700 -0.001 0.000 1.197 100 T CA -0.387 61.712 62.100 -0.001 0.000 1.427 100 T CB 0.315 69.183 68.868 -0.001 0.000 0.983 100 T HN 0.624 nan 8.240 nan 0.000 0.560 101 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