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 3ms0_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 0.000 176.599 176.600 -0.002 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.499 32.500 -0.001 0.000 1.064 4 I N 2.478 123.047 120.570 -0.002 0.000 2.577 4 I HA 0.364 4.534 4.170 -0.000 0.000 0.300 4 I C -0.137 175.978 176.117 -0.002 0.000 0.990 4 I CA -0.346 60.952 61.300 -0.002 0.000 1.283 4 I CB 1.223 39.221 38.000 -0.002 0.000 1.411 4 I HN 0.179 nan 8.210 nan 0.000 0.515 5 R N 6.018 126.516 120.500 -0.003 0.000 2.575 5 R HA 0.674 5.014 4.340 -0.000 0.000 0.293 5 R C -1.233 175.065 176.300 -0.003 0.000 0.983 5 R CA -0.582 55.517 56.100 -0.003 0.000 0.887 5 R CB 2.179 32.477 30.300 -0.002 0.000 1.184 5 R HN 0.742 nan 8.270 nan 0.000 0.445 6 I N 0.976 121.544 120.570 -0.003 0.000 2.433 6 I HA 0.543 4.713 4.170 -0.000 0.000 0.292 6 I C -0.925 175.189 176.117 -0.005 0.000 1.001 6 I CA -0.960 60.337 61.300 -0.005 0.000 1.119 6 I CB 1.987 39.985 38.000 -0.005 0.000 1.289 6 I HN 0.272 nan 8.210 nan 0.000 0.438 7 K N 6.098 126.493 120.400 -0.007 0.000 2.159 7 K HA 0.540 4.860 4.320 -0.000 0.000 0.266 7 K C -1.067 175.526 176.600 -0.012 0.000 0.975 7 K CA -0.674 55.608 56.287 -0.008 0.000 0.865 7 K CB 2.342 34.836 32.500 -0.011 0.000 1.087 7 K HN 0.598 nan 8.250 nan 0.000 0.446 8 L N 3.996 125.214 121.223 -0.009 0.000 2.556 8 L HA 0.300 4.640 4.340 -0.000 0.000 0.243 8 L C 0.159 177.020 176.870 -0.016 0.000 1.331 8 L CA -0.112 54.719 54.840 -0.014 0.000 0.927 8 L CB 0.595 42.650 42.059 -0.007 0.000 1.219 8 L HN 0.304 nan 8.230 nan 0.000 0.490 9 R N 0.392 120.871 120.500 -0.034 0.000 2.641 9 R HA 0.753 5.093 4.340 -0.000 0.000 0.269 9 R C 0.403 176.645 176.300 -0.097 0.000 1.074 9 R CA -0.008 56.060 56.100 -0.053 0.000 1.133 9 R CB 0.848 31.103 30.300 -0.075 0.000 1.029 9 R HN 0.541 nan 8.270 nan 0.000 0.488 10 G N 0.271 108.996 108.800 -0.126 0.000 2.338 10 G HA2 0.206 4.166 3.960 -0.000 0.000 0.295 10 G HA3 0.206 4.166 3.960 -0.000 0.000 0.295 10 G C -0.687 174.142 174.900 -0.119 0.000 1.461 10 G CA -0.872 44.104 45.100 -0.207 0.000 0.817 10 G HN 0.444 nan 8.290 nan 0.000 0.556 11 F N -0.232 119.760 119.950 0.069 0.000 2.173 11 F HA 0.256 4.783 4.527 0.000 0.000 0.271 11 F C 1.409 177.223 175.800 0.023 0.000 1.153 11 F CA 0.291 58.358 58.000 0.111 0.000 1.095 11 F CB 0.132 39.174 39.000 0.070 0.000 1.055 11 F HN 0.270 nan 8.300 nan 0.000 0.519 12 D N 0.644 121.156 120.400 0.186 0.000 2.472 12 D HA -0.081 4.559 4.640 -0.000 0.000 0.248 12 D C 1.179 177.346 176.300 -0.222 0.000 1.174 12 D CA 0.303 54.289 54.000 -0.024 0.000 0.883 12 D CB 0.289 41.069 40.800 -0.033 0.000 1.149 12 D HN 0.400 nan 8.370 nan 0.000 0.488 13 H N 3.552 122.346 119.070 -0.459 0.000 2.495 13 H HA 0.004 4.560 4.556 -0.000 0.000 0.287 13 H C 0.928 176.147 175.328 -0.182 0.000 1.033 13 H CA 0.680 56.445 56.048 -0.472 0.000 1.307 13 H CB 0.273 29.724 29.762 -0.519 0.000 1.401 13 H HN 0.358 nan 8.280 nan 0.000 0.555 14 K N 0.820 120.801 120.400 -0.698 0.000 2.057 14 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 14 K C 2.474 178.953 176.600 -0.201 0.000 1.050 14 K CA 1.940 57.969 56.287 -0.431 0.000 0.935 14 K CB -0.032 32.233 32.500 -0.391 0.000 0.715 14 K HN 0.486 nan 8.250 nan 0.000 0.439 15 T N -0.016 114.440 114.554 -0.164 0.000 2.985 15 T HA -0.015 4.335 4.350 -0.000 0.000 0.266 15 T C 1.839 176.496 174.700 -0.072 0.000 1.076 15 T CA 0.336 62.382 62.100 -0.090 0.000 1.135 15 T CB -0.037 68.796 68.868 -0.059 0.000 0.890 15 T HN -0.038 nan 8.240 nan 0.000 0.480 16 L N 1.872 123.043 121.223 -0.086 0.000 2.109 16 L HA 0.052 4.392 4.340 -0.000 0.000 0.207 16 L C 2.247 179.099 176.870 -0.030 0.000 1.086 16 L CA 2.010 56.818 54.840 -0.052 0.000 0.760 16 L CB -1.158 40.868 42.059 -0.056 0.000 0.910 16 L HN 0.345 nan 8.230 nan 0.000 0.437 17 D N -0.458 119.921 120.400 -0.035 0.000 2.144 17 D HA -0.125 4.515 4.640 -0.000 0.000 0.200 17 D C 2.104 178.394 176.300 -0.016 0.000 0.978 17 D CA 1.292 55.286 54.000 -0.010 0.000 0.833 17 D CB 0.364 41.164 40.800 0.001 0.000 0.961 17 D HN 0.268 nan 8.370 nan 0.000 0.470 18 A N 0.027 122.828 122.820 -0.031 0.000 1.898 18 A HA -0.099 4.221 4.320 -0.000 0.000 0.216 18 A C 2.350 179.923 177.584 -0.019 0.000 1.181 18 A CA 2.183 54.205 52.037 -0.025 0.000 0.620 18 A CB -0.856 18.125 19.000 -0.033 0.000 0.819 18 A HN 0.369 nan 8.150 nan 0.000 0.442 19 S N -0.010 115.677 115.700 -0.021 0.000 2.406 19 S HA 0.154 4.624 4.470 -0.000 0.000 0.228 19 S C 2.053 176.647 174.600 -0.011 0.000 1.020 19 S CA 1.107 59.297 58.200 -0.016 0.000 0.965 19 S CB -0.490 62.698 63.200 -0.020 0.000 0.798 19 S HN 0.784 nan 8.310 nan 0.000 0.488 20 A N 1.681 124.496 122.820 -0.008 0.000 1.872 20 A HA -0.045 4.275 4.320 -0.000 0.000 0.214 20 A C 2.337 179.921 177.584 -0.001 0.000 1.187 20 A CA 1.374 53.410 52.037 -0.002 0.000 0.614 20 A CB -0.907 18.096 19.000 0.005 0.000 0.826 20 A HN 0.608 nan 8.150 nan 0.000 0.442 21 Q N -0.606 119.193 119.800 -0.001 0.000 2.170 21 Q HA -0.207 4.133 4.340 -0.000 0.000 0.203 21 Q C 2.107 178.105 176.000 -0.002 0.000 0.976 21 Q CA 1.522 57.325 55.803 0.000 0.000 0.858 21 Q CB -0.091 28.647 28.738 0.000 0.000 0.907 21 Q HN 0.435 nan 8.270 nan 0.000 0.433 22 K N 1.004 121.401 120.400 -0.005 0.000 2.026 22 K HA -0.137 4.183 4.320 -0.000 0.000 0.208 22 K C 1.941 178.538 176.600 -0.004 0.000 1.048 22 K CA 1.357 57.641 56.287 -0.005 0.000 0.929 22 K CB -0.427 32.069 32.500 -0.008 0.000 0.713 22 K HN 0.350 nan 8.250 nan 0.000 0.439 23 I N 0.692 121.259 120.570 -0.004 0.000 2.286 23 I HA -0.249 3.921 4.170 -0.000 0.000 0.248 23 I C 2.284 178.400 176.117 -0.002 0.000 1.115 23 I CA 0.679 61.977 61.300 -0.004 0.000 1.392 23 I CB -0.225 37.773 38.000 -0.004 0.000 1.065 23 I HN -0.128 nan 8.210 nan 0.000 0.418 24 V N 0.899 120.812 119.914 -0.001 0.000 2.343 24 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 24 V C 2.364 178.458 176.094 -0.000 0.000 1.051 24 V CA 1.882 64.182 62.300 0.000 0.000 1.036 24 V CB -0.649 31.175 31.823 0.002 0.000 0.654 24 V HN 0.449 nan 8.190 nan 0.000 0.451 25 E N 0.380 120.579 120.200 -0.001 0.000 2.072 25 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 25 E C 2.350 178.949 176.600 -0.001 0.000 0.985 25 E CA 1.257 57.657 56.400 -0.001 0.000 0.801 25 E CB -0.335 29.364 29.700 -0.001 0.000 0.750 25 E HN 0.591 nan 8.360 nan 0.000 0.452 26 A N 1.561 124.380 122.820 -0.002 0.000 1.902 26 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 26 A C 2.365 179.948 177.584 -0.002 0.000 1.181 26 A CA 1.731 53.767 52.037 -0.002 0.000 0.623 26 A CB -0.526 18.472 19.000 -0.003 0.000 0.818 26 A HN 0.285 nan 8.150 nan 0.000 0.443 27 A N -0.516 122.303 122.820 -0.002 0.000 1.872 27 A HA -0.050 4.270 4.320 -0.000 0.000 0.214 27 A C 2.273 179.856 177.584 -0.001 0.000 1.187 27 A CA 1.272 53.308 52.037 -0.001 0.000 0.614 27 A CB -0.384 18.616 19.000 -0.001 0.000 0.826 27 A HN 0.499 nan 8.150 nan 0.000 0.442 28 R N -0.957 119.542 120.500 -0.001 0.000 2.073 28 R HA -0.019 4.321 4.340 -0.000 0.000 0.229 28 R C 2.305 178.605 176.300 -0.000 0.000 1.120 28 R CA 1.267 57.367 56.100 -0.000 0.000 0.967 28 R CB -0.236 30.064 30.300 0.000 0.000 0.862 28 R HN 0.465 nan 8.270 nan 0.000 0.436 29 R N 1.046 121.546 120.500 -0.001 0.000 2.339 29 R HA -0.039 4.301 4.340 -0.000 0.000 0.199 29 R C 0.354 176.654 176.300 -0.001 0.000 1.018 29 R CA 1.290 57.390 56.100 -0.001 0.000 1.036 29 R CB 0.249 30.549 30.300 -0.001 0.000 0.899 29 R HN 0.170 nan 8.270 nan 0.000 0.473 30 S N -2.353 113.347 115.700 -0.001 0.000 3.093 30 S HA 0.364 4.834 4.470 -0.000 0.000 0.251 30 S C -0.104 174.496 174.600 -0.001 0.000 0.905 30 S CA -0.211 57.989 58.200 -0.001 0.000 1.124 30 S CB 1.217 64.416 63.200 -0.001 0.000 1.124 30 S HN 0.329 nan 8.310 nan 0.000 0.574 31 G N 0.625 109.424 108.800 -0.001 0.000 2.490 31 G HA2 0.676 4.636 3.960 -0.000 0.000 0.308 31 G HA3 0.676 4.636 3.960 -0.000 0.000 0.308 31 G C -0.105 174.795 174.900 -0.001 0.000 1.286 31 G CA -0.077 45.023 45.100 -0.001 0.000 0.825 31 G HN 0.734 nan 8.290 nan 0.000 0.479 32 A N -0.678 122.141 122.820 -0.001 0.000 2.404 32 A HA 0.585 4.905 4.320 -0.000 0.000 0.258 32 A C 0.708 178.291 177.584 -0.000 0.000 1.644 32 A CA 0.332 52.368 52.037 -0.000 0.000 0.847 32 A CB -0.510 18.490 19.000 -0.001 0.000 1.473 32 A HN 0.715 nan 8.150 nan 0.000 0.602 33 Q N -1.551 118.249 119.800 -0.000 0.000 2.354 33 Q HA 0.524 4.864 4.340 -0.000 0.000 0.244 33 Q C -1.357 174.643 176.000 0.000 0.000 0.969 33 Q CA -0.161 55.642 55.803 0.000 0.000 0.885 33 Q CB 1.313 30.051 28.738 0.000 0.000 1.241 33 Q HN 0.350 nan 8.270 nan 0.000 0.461 34 V N 1.482 121.396 119.914 0.000 0.000 2.653 34 V HA 0.137 4.257 4.120 -0.000 0.000 0.298 34 V C -0.564 175.531 176.094 0.001 0.000 1.097 34 V CA -0.910 61.390 62.300 0.000 0.000 0.908 34 V CB 1.915 33.739 31.823 0.000 0.000 1.024 34 V HN 0.927 nan 8.190 nan 0.000 0.435 35 S N 3.475 119.176 115.700 0.001 0.000 2.537 35 S HA 0.447 4.917 4.470 -0.000 0.000 0.286 35 S C 0.829 175.431 174.600 0.003 0.000 1.299 35 S CA 0.190 58.391 58.200 0.002 0.000 1.067 35 S CB 1.148 64.349 63.200 0.002 0.000 0.864 35 S HN 1.322 nan 8.310 nan 0.000 0.494 36 G N 2.620 111.422 108.800 0.004 0.000 2.744 36 G HA2 0.373 4.333 3.960 -0.000 0.000 0.257 36 G HA3 0.373 4.333 3.960 -0.000 0.000 0.257 36 G C -2.744 172.160 174.900 0.007 0.000 1.244 36 G CA -1.463 43.640 45.100 0.005 0.000 0.916 36 G HN 0.619 nan 8.290 nan 0.000 0.564 37 P HA 0.118 nan 4.420 nan 0.000 0.262 37 P C -0.369 176.939 177.300 0.014 0.000 1.199 37 P CA 0.492 63.599 63.100 0.012 0.000 0.763 37 P CB 0.291 32.000 31.700 0.016 0.000 0.790 38 I N 6.503 127.081 120.570 0.013 0.000 2.337 38 I HA 0.247 4.417 4.170 -0.000 0.000 0.285 38 I C -1.974 174.153 176.117 0.017 0.000 1.041 38 I CA -2.623 58.684 61.300 0.012 0.000 1.199 38 I CB 1.392 39.397 38.000 0.008 0.000 1.370 38 I HN 0.103 nan 8.210 nan 0.000 0.470 39 P HA 0.231 nan 4.420 nan 0.000 0.271 39 P C -0.672 176.638 177.300 0.015 0.000 1.216 39 P CA 0.029 63.147 63.100 0.029 0.000 0.771 39 P CB 1.297 33.017 31.700 0.034 0.000 0.864 40 L N 4.594 125.825 121.223 0.013 0.000 2.331 40 L HA 0.479 4.819 4.340 -0.000 0.000 0.268 40 L C -1.805 175.055 176.870 -0.016 0.000 1.015 40 L CA -2.624 52.215 54.840 -0.002 0.000 0.807 40 L CB 1.221 43.279 42.059 -0.002 0.000 1.293 40 L HN 0.224 nan 8.230 nan 0.000 0.451 41 P HA 0.004 nan 4.420 nan 0.000 0.260 41 P C -0.559 176.705 177.300 -0.060 0.000 1.207 41 P CA -0.032 63.043 63.100 -0.042 0.000 0.780 41 P CB -0.051 31.629 31.700 -0.035 0.000 0.789 42 T N 5.769 120.263 114.554 -0.099 0.000 2.761 42 T HA 0.072 4.422 4.350 -0.000 0.000 0.287 42 T C 0.783 175.412 174.700 -0.117 0.000 0.931 42 T CA -0.331 61.677 62.100 -0.154 0.000 1.164 42 T CB -0.135 68.535 68.868 -0.330 0.000 0.876 42 T HN 0.173 nan 8.240 nan 0.000 0.534 43 R N 3.321 123.774 120.500 -0.078 0.000 2.351 43 R HA 0.252 4.592 4.340 -0.000 0.000 0.318 43 R C -0.527 175.738 176.300 -0.058 0.000 1.055 43 R CA -0.217 55.849 56.100 -0.057 0.000 0.968 43 R CB -0.088 30.194 30.300 -0.031 0.000 0.974 43 R HN 0.334 nan 8.270 nan 0.000 0.439 44 V N 4.755 124.622 119.914 -0.078 0.000 2.459 44 V HA 0.323 4.443 4.120 -0.000 0.000 0.295 44 V C 0.594 176.608 176.094 -0.133 0.000 1.029 44 V CA -0.931 61.316 62.300 -0.088 0.000 0.874 44 V CB 2.111 33.874 31.823 -0.099 0.000 0.985 44 V HN 0.505 nan 8.190 nan 0.000 0.438 45 R N 4.192 124.589 120.500 -0.170 0.000 2.391 45 R HA 0.349 4.689 4.340 -0.000 0.000 0.310 45 R C -0.144 175.856 176.300 -0.499 0.000 1.174 45 R CA -0.298 55.575 56.100 -0.378 0.000 1.118 45 R CB 0.362 30.428 30.300 -0.391 0.000 1.134 45 R HN 0.594 nan 8.270 nan 0.000 0.524 46 R N 2.743 123.002 120.500 -0.401 0.000 2.248 46 R HA 0.211 4.551 4.340 -0.000 0.000 0.337 46 R C -0.358 175.771 176.300 -0.285 0.000 1.085 46 R CA 0.224 56.160 56.100 -0.274 0.000 0.934 46 R CB 0.352 30.544 30.300 -0.181 0.000 1.034 46 R HN 0.285 nan 8.270 nan 0.000 0.465 47 F N 1.965 121.949 119.950 0.057 0.000 2.361 47 F HA 0.186 4.713 4.527 -0.000 0.000 0.364 47 F C 0.973 176.825 175.800 0.088 0.000 1.117 47 F CA -0.774 57.278 58.000 0.086 0.000 1.071 47 F CB 1.746 40.827 39.000 0.136 0.000 1.188 47 F HN 0.409 nan 8.300 nan 0.000 0.464 48 T N 0.997 115.719 114.554 0.280 0.000 2.928 48 T HA 0.807 5.157 4.350 -0.000 0.000 0.284 48 T C -0.655 174.113 174.700 0.113 0.000 1.008 48 T CA -0.757 61.464 62.100 0.200 0.000 1.057 48 T CB 2.062 71.047 68.868 0.196 0.000 1.018 48 T HN 0.487 nan 8.240 nan 0.000 0.493 49 V N 1.694 121.619 119.914 0.018 0.000 3.300 49 V HA 0.368 4.488 4.120 -0.000 0.000 0.289 49 V C -1.546 174.517 176.094 -0.052 0.000 1.533 49 V CA -1.243 61.055 62.300 -0.003 0.000 1.059 49 V CB 2.104 33.941 31.823 0.024 0.000 1.161 49 V HN 0.992 nan 8.190 nan 0.000 0.462 50 I N 2.588 123.144 120.570 -0.023 0.000 2.662 50 I HA 0.464 4.634 4.170 -0.000 0.000 0.291 50 I C 1.438 177.544 176.117 -0.018 0.000 1.046 50 I CA 0.143 61.431 61.300 -0.020 0.000 1.361 50 I CB 0.779 38.789 38.000 0.017 0.000 1.429 50 I HN 0.734 nan 8.210 nan 0.000 0.558 51 R N 2.964 123.446 120.500 -0.031 0.000 2.046 51 R HA 0.087 4.427 4.340 -0.000 0.000 0.223 51 R C 1.051 177.346 176.300 -0.009 0.000 1.179 51 R CA 0.743 56.821 56.100 -0.036 0.000 0.952 51 R CB -0.589 29.665 30.300 -0.077 0.000 0.843 51 R HN 0.809 nan 8.270 nan 0.000 0.439 52 G N 1.483 110.264 108.800 -0.031 0.000 2.554 52 G HA2 0.075 4.035 3.960 -0.000 0.000 0.238 52 G HA3 0.075 4.035 3.960 -0.000 0.000 0.238 52 G C -1.878 173.122 174.900 0.168 0.000 1.259 52 G CA -0.923 44.194 45.100 0.028 0.000 0.843 52 G HN 0.107 nan 8.290 nan 0.000 0.582 53 P HA -0.004 nan 4.420 nan 0.000 0.216 53 P C 0.944 178.388 177.300 0.241 0.000 1.153 53 P CA 0.450 63.656 63.100 0.177 0.000 0.844 53 P CB 0.185 31.983 31.700 0.162 0.000 0.787 54 F N 0.849 120.870 119.950 0.118 0.000 2.483 54 F HA 0.199 4.726 4.527 -0.000 0.000 0.187 54 F C 0.379 176.166 175.800 -0.021 0.000 0.976 54 F CA 0.173 58.195 58.000 0.036 0.000 0.973 54 F CB -0.426 38.576 39.000 0.004 0.000 2.047 54 F HN -0.364 nan 8.300 nan 0.000 0.701 55 K N 0.795 121.133 120.400 -0.102 0.000 2.263 55 K HA 0.362 4.682 4.320 -0.000 0.000 0.272 55 K C -1.681 174.560 176.600 -0.598 0.000 1.033 55 K CA -0.015 56.098 56.287 -0.291 0.000 0.884 55 K CB 0.333 32.685 32.500 -0.247 0.000 1.107 55 K HN 0.423 nan 8.250 nan 0.000 0.460 56 H N 3.081 122.156 119.070 0.009 0.000 2.922 56 H HA 0.112 4.668 4.556 -0.000 0.000 0.219 56 H C -0.746 174.573 175.328 -0.015 0.000 1.356 56 H CA -0.555 55.497 56.048 0.008 0.000 1.424 56 H CB 0.653 30.425 29.762 0.017 0.000 2.045 56 H HN 0.498 nan 8.280 nan 0.000 0.595 57 K N 2.554 122.978 120.400 0.042 0.000 3.319 57 K HA 0.011 4.331 4.320 -0.000 0.000 0.296 57 K C 0.136 176.745 176.600 0.016 0.000 0.916 57 K CA 0.555 56.851 56.287 0.015 0.000 1.103 57 K CB -0.475 32.020 32.500 -0.009 0.000 1.142 57 K HN 0.676 nan 8.250 nan 0.000 0.416 58 D N -3.297 117.121 120.400 0.031 0.000 2.725 58 D HA -0.041 4.599 4.640 -0.000 0.000 0.292 58 D C -0.145 176.148 176.300 -0.012 0.000 1.288 58 D CA 0.006 54.009 54.000 0.004 0.000 0.784 58 D CB 0.124 40.932 40.800 0.015 0.000 1.308 58 D HN -0.079 nan 8.370 nan 0.000 0.429 59 S N -1.643 114.033 115.700 -0.041 0.000 3.319 59 S HA -0.368 4.102 4.470 -0.000 0.000 0.319 59 S C 0.494 175.032 174.600 -0.103 0.000 1.236 59 S CA 1.343 59.502 58.200 -0.067 0.000 0.964 59 S CB -2.242 60.926 63.200 -0.053 0.000 1.040 59 S HN 1.029 nan 8.310 nan 0.000 0.620 60 R N 0.285 120.715 120.500 -0.117 0.000 2.784 60 R HA 0.575 4.915 4.340 -0.000 0.000 0.266 60 R C -0.029 176.108 176.300 -0.271 0.000 1.044 60 R CA -0.152 55.855 56.100 -0.154 0.000 1.151 60 R CB 0.276 30.497 30.300 -0.132 0.000 1.037 60 R HN 0.406 nan 8.270 nan 0.000 0.478 61 E N 0.736 120.771 120.200 -0.275 0.000 2.227 61 E HA 0.305 4.655 4.350 -0.000 0.000 0.268 61 E C -1.363 174.976 176.600 -0.435 0.000 0.907 61 E CA -0.761 55.415 56.400 -0.374 0.000 0.786 61 E CB 1.212 30.738 29.700 -0.291 0.000 1.191 61 E HN 0.781 nan 8.360 nan 0.000 0.411 62 H N 1.182 119.970 119.070 -0.469 0.000 2.930 62 H HA 0.553 5.109 4.556 0.000 0.000 0.371 62 H C -0.981 174.031 175.328 -0.527 0.000 1.169 62 H CA -1.026 54.746 56.048 -0.460 0.000 1.157 62 H CB 0.803 30.468 29.762 -0.163 0.000 1.789 62 H HN 0.259 nan 8.280 nan 0.000 0.547 63 F N 0.314 120.380 119.950 0.193 0.000 2.629 63 F HA 0.431 4.958 4.527 -0.000 0.000 0.386 63 F C -0.005 175.810 175.800 0.025 0.000 1.135 63 F CA -0.958 57.100 58.000 0.096 0.000 1.116 63 F CB 1.416 40.481 39.000 0.108 0.000 1.426 63 F HN 0.757 nan 8.300 nan 0.000 0.501 64 E N 0.125 120.461 120.200 0.227 0.000 2.354 64 E HA 0.478 4.828 4.350 -0.000 0.000 0.283 64 E C -2.132 174.485 176.600 0.029 0.000 0.938 64 E CA -0.941 55.489 56.400 0.049 0.000 0.777 64 E CB 2.044 31.730 29.700 -0.023 0.000 1.222 64 E HN 0.465 nan 8.360 nan 0.000 0.423 65 L N 3.003 124.212 121.223 -0.024 0.000 2.270 65 L HA 0.357 4.697 4.340 -0.000 0.000 0.286 65 L C -0.504 176.380 176.870 0.023 0.000 1.059 65 L CA -0.450 54.373 54.840 -0.028 0.000 0.839 65 L CB 0.428 42.489 42.059 0.003 0.000 1.221 65 L HN 0.483 nan 8.230 nan 0.000 0.431 66 R N 3.458 123.994 120.500 0.059 0.000 2.345 66 R HA 0.213 4.553 4.340 -0.000 0.000 0.331 66 R C -0.501 176.016 176.300 0.361 0.000 1.067 66 R CA -0.011 56.170 56.100 0.135 0.000 0.962 66 R CB -0.189 30.247 30.300 0.226 0.000 0.987 66 R HN 0.517 nan 8.270 nan 0.000 0.451 67 T N 4.428 119.110 114.554 0.213 0.000 2.947 67 T HA 0.210 4.560 4.350 -0.000 0.000 0.337 67 T C -0.168 174.580 174.700 0.080 0.000 1.139 67 T CA -0.634 61.614 62.100 0.245 0.000 0.992 67 T CB 0.198 69.166 68.868 0.166 0.000 1.043 67 T HN 0.428 nan 8.240 nan 0.000 0.498 68 H N 2.166 121.283 119.070 0.077 0.000 2.597 68 H HA 0.507 5.063 4.556 -0.000 0.000 0.370 68 H C 0.518 175.849 175.328 0.005 0.000 1.281 68 H CA -0.077 55.997 56.048 0.044 0.000 1.422 68 H CB 0.563 30.369 29.762 0.072 0.000 1.524 68 H HN 0.352 nan 8.280 nan 0.000 0.607 69 N N 0.778 119.555 118.700 0.128 0.000 2.369 69 N HA 0.343 5.083 4.740 -0.000 0.000 0.287 69 N C -1.141 174.405 175.510 0.059 0.000 1.067 69 N CA -0.715 52.370 53.050 0.059 0.000 0.888 69 N CB 2.340 40.839 38.487 0.020 0.000 1.616 69 N HN 0.458 nan 8.380 nan 0.000 0.482 70 R N 1.094 121.617 120.500 0.039 0.000 2.533 70 R HA 0.457 4.797 4.340 -0.000 0.000 0.288 70 R C -1.280 175.029 176.300 0.015 0.000 1.039 70 R CA -0.856 55.263 56.100 0.031 0.000 0.909 70 R CB 2.376 32.697 30.300 0.036 0.000 1.195 70 R HN 0.331 nan 8.270 nan 0.000 0.438 71 L N 2.966 124.197 121.223 0.012 0.000 2.334 71 L HA 0.647 4.987 4.340 -0.000 0.000 0.276 71 L C -1.212 175.662 176.870 0.005 0.000 1.014 71 L CA -0.619 54.225 54.840 0.006 0.000 0.815 71 L CB 2.186 44.248 42.059 0.004 0.000 1.268 71 L HN 0.382 nan 8.230 nan 0.000 0.428 72 V N 3.199 123.114 119.914 0.003 0.000 2.668 72 V HA 0.462 4.582 4.120 -0.000 0.000 0.304 72 V C -1.500 174.594 176.094 0.000 0.000 1.071 72 V CA -0.711 61.590 62.300 0.002 0.000 0.894 72 V CB 2.107 33.931 31.823 0.002 0.000 1.008 72 V HN 0.708 nan 8.190 nan 0.000 0.425 73 D N 4.966 125.367 120.400 0.001 0.000 2.408 73 D HA 0.555 5.195 4.640 -0.000 0.000 0.243 73 D C -0.315 175.985 176.300 -0.000 0.000 1.075 73 D CA -0.252 53.748 54.000 -0.000 0.000 0.832 73 D CB 1.758 42.558 40.800 -0.000 0.000 1.162 73 D HN 0.503 nan 8.370 nan 0.000 0.515 74 I N 1.215 121.784 120.570 -0.001 0.000 2.377 74 I HA 0.418 4.588 4.170 -0.000 0.000 0.293 74 I C 0.744 176.860 176.117 -0.001 0.000 0.987 74 I CA -0.711 60.589 61.300 -0.001 0.000 1.185 74 I CB 0.944 38.943 38.000 -0.001 0.000 1.341 74 I HN 0.394 nan 8.210 nan 0.000 0.455 75 I N 4.043 124.613 120.570 -0.001 0.000 3.627 75 I HA 0.206 4.376 4.170 -0.000 0.000 0.221 75 I C 0.447 176.564 176.117 -0.001 0.000 1.024 75 I CA -0.036 61.263 61.300 -0.001 0.000 1.456 75 I CB -0.690 37.310 38.000 -0.001 0.000 1.325 75 I HN 0.451 nan 8.210 nan 0.000 0.426 76 N N 3.210 121.909 118.700 -0.001 0.000 2.411 76 N HA 0.114 4.854 4.740 -0.000 0.000 0.265 76 N C -2.378 173.131 175.510 -0.001 0.000 1.266 76 N CA -0.826 52.224 53.050 -0.001 0.000 0.889 76 N CB -0.253 38.233 38.487 -0.001 0.000 1.069 76 N HN 0.366 nan 8.380 nan 0.000 0.476 77 P HA -0.011 nan 4.420 nan 0.000 0.264 77 P C -0.929 176.370 177.300 -0.001 0.000 1.537 77 P CA -0.019 63.080 63.100 -0.001 0.000 1.189 77 P CB -0.013 31.686 31.700 -0.001 0.000 1.687 78 N N 3.621 122.320 118.700 -0.001 0.000 2.514 78 N HA 0.111 4.851 4.740 -0.000 0.000 0.277 78 N C 1.435 176.944 175.510 -0.001 0.000 1.126 78 N CA -0.466 52.583 53.050 -0.001 0.000 0.978 78 N CB 1.120 39.606 38.487 -0.001 0.000 1.106 78 N HN 0.165 nan 8.380 nan 0.000 0.461 79 R N 1.684 122.183 120.500 -0.001 0.000 2.148 79 R HA -0.073 4.267 4.340 -0.000 0.000 0.223 79 R C 1.675 177.974 176.300 -0.002 0.000 1.088 79 R CA 0.870 56.969 56.100 -0.002 0.000 0.985 79 R CB -0.210 30.089 30.300 -0.001 0.000 0.880 79 R HN 0.507 nan 8.270 nan 0.000 0.451 80 K N 0.819 121.218 120.400 -0.002 0.000 2.097 80 K HA -0.075 4.245 4.320 -0.000 0.000 0.205 80 K C 1.847 178.446 176.600 -0.002 0.000 1.050 80 K CA 1.981 58.267 56.287 -0.002 0.000 0.938 80 K CB -0.434 32.066 32.500 -0.001 0.000 0.718 80 K HN 0.246 nan 8.250 nan 0.000 0.442 81 T N -0.912 113.641 114.554 -0.002 0.000 2.904 81 T HA -0.039 4.311 4.350 -0.000 0.000 0.267 81 T C 1.822 176.520 174.700 -0.002 0.000 1.059 81 T CA 0.868 62.966 62.100 -0.002 0.000 1.137 81 T CB -0.227 68.640 68.868 -0.002 0.000 0.879 81 T HN 0.020 nan 8.240 nan 0.000 0.467 82 I N 2.027 122.595 120.570 -0.002 0.000 2.252 82 I HA -0.055 4.115 4.170 -0.000 0.000 0.245 82 I C 2.644 178.759 176.117 -0.003 0.000 1.102 82 I CA 1.476 62.774 61.300 -0.003 0.000 1.385 82 I CB -1.183 36.815 38.000 -0.002 0.000 1.064 82 I HN 0.480 nan 8.210 nan 0.000 0.414 83 E N 0.528 120.727 120.200 -0.002 0.000 2.152 83 E HA -0.273 4.077 4.350 -0.000 0.000 0.192 83 E C 2.150 178.748 176.600 -0.003 0.000 0.983 83 E CA 0.924 57.322 56.400 -0.002 0.000 0.818 83 E CB 0.158 29.857 29.700 -0.002 0.000 0.758 83 E HN 0.347 nan 8.360 nan 0.000 0.467 84 Q N 0.597 120.395 119.800 -0.003 0.000 2.050 84 Q HA -0.088 4.252 4.340 -0.000 0.000 0.202 84 Q C 2.075 178.073 176.000 -0.004 0.000 0.980 84 Q CA 1.474 57.275 55.803 -0.003 0.000 0.840 84 Q CB -0.101 28.636 28.738 -0.003 0.000 0.898 84 Q HN 0.357 nan 8.270 nan 0.000 0.424 85 L N -0.581 120.640 121.223 -0.004 0.000 2.395 85 L HA -0.023 4.317 4.340 -0.000 0.000 0.218 85 L C 2.047 178.915 176.870 -0.005 0.000 1.130 85 L CA 0.329 55.167 54.840 -0.004 0.000 0.826 85 L CB -0.171 41.885 42.059 -0.004 0.000 0.941 85 L HN 0.331 nan 8.230 nan 0.000 0.451 86 M N -0.650 118.947 119.600 -0.004 0.000 2.388 86 M HA -0.078 4.402 4.480 -0.000 0.000 0.265 86 M C 2.024 178.322 176.300 -0.004 0.000 1.088 86 M CA 1.631 56.929 55.300 -0.004 0.000 1.134 86 M CB -0.165 32.433 32.600 -0.004 0.000 1.384 86 M HN 0.336 nan 8.290 nan 0.000 0.447 87 T N -3.009 111.543 114.554 -0.004 0.000 3.151 87 T HA 0.177 4.527 4.350 -0.000 0.000 0.239 87 T C 0.529 175.227 174.700 -0.004 0.000 0.979 87 T CA -0.271 61.827 62.100 -0.004 0.000 1.194 87 T CB -0.574 68.292 68.868 -0.003 0.000 0.982 87 T HN 0.144 nan 8.240 nan 0.000 0.428 88 L N 4.573 125.793 121.223 -0.004 0.000 2.415 88 L HA 0.348 4.688 4.340 -0.000 0.000 0.269 88 L C -0.958 175.908 176.870 -0.005 0.000 1.244 88 L CA -0.235 54.602 54.840 -0.004 0.000 1.113 88 L CB -1.046 41.010 42.059 -0.004 0.000 1.352 88 L HN 0.471 nan 8.230 nan 0.000 0.433 89 D N 3.064 123.461 120.400 -0.006 0.000 2.732 89 D HA 0.284 4.924 4.640 -0.000 0.000 0.229 89 D C -0.905 175.390 176.300 -0.008 0.000 1.152 89 D CA -0.626 53.370 54.000 -0.007 0.000 0.854 89 D CB 2.083 42.879 40.800 -0.007 0.000 1.590 89 D HN 0.217 nan 8.370 nan 0.000 0.468 90 L N 1.805 123.022 121.223 -0.009 0.000 2.669 90 L HA 0.347 4.687 4.340 -0.000 0.000 0.273 90 L C -2.627 174.235 176.870 -0.012 0.000 1.441 90 L CA -0.856 53.978 54.840 -0.010 0.000 0.745 90 L CB 0.347 42.400 42.059 -0.010 0.000 1.044 90 L HN 0.292 nan 8.230 nan 0.000 0.523 91 P HA 0.651 nan 4.420 nan 0.000 0.297 91 P C 0.123 177.416 177.300 -0.012 0.000 1.303 91 P CA -0.157 62.935 63.100 -0.014 0.000 0.753 91 P CB 1.163 32.853 31.700 -0.015 0.000 1.281 92 T N -3.582 110.965 114.554 -0.012 0.000 3.564 92 T HA 0.160 4.510 4.350 -0.000 0.000 0.141 92 T C 0.895 175.594 174.700 -0.003 0.000 0.627 92 T CA 0.469 62.566 62.100 -0.005 0.000 0.808 92 T CB -1.063 67.803 68.868 -0.003 0.000 0.815 92 T HN 0.376 nan 8.240 nan 0.000 0.254 93 G N 1.567 110.369 108.800 0.003 0.000 3.591 93 G HA2 0.486 4.446 3.960 -0.000 0.000 0.282 93 G HA3 0.486 4.446 3.960 -0.000 0.000 0.282 93 G C -0.224 174.653 174.900 -0.038 0.000 1.238 93 G CA 0.199 45.304 45.100 0.010 0.000 0.993 93 G HN 0.573 nan 8.290 nan 0.000 0.542 94 V N 0.949 120.836 119.914 -0.044 0.000 2.266 94 V HA 0.198 4.318 4.120 -0.000 0.000 0.271 94 V C -0.300 175.757 176.094 -0.061 0.000 1.032 94 V CA -1.011 61.251 62.300 -0.062 0.000 0.806 94 V CB 1.090 32.887 31.823 -0.042 0.000 1.052 94 V HN 0.336 nan 8.190 nan 0.000 0.449 95 E N 5.829 125.977 120.200 -0.087 0.000 2.081 95 E HA 0.175 4.525 4.350 -0.000 0.000 0.270 95 E C 0.035 176.602 176.600 -0.056 0.000 1.180 95 E CA -0.262 56.096 56.400 -0.068 0.000 0.926 95 E CB 0.136 29.786 29.700 -0.083 0.000 1.035 95 E HN 0.620 nan 8.360 nan 0.000 0.418 96 I N 0.903 121.450 120.570 -0.038 0.000 2.577 96 I HA 0.587 4.757 4.170 -0.000 0.000 0.300 96 I C -0.398 175.705 176.117 -0.024 0.000 0.990 96 I CA -0.564 60.718 61.300 -0.029 0.000 1.283 96 I CB 1.411 39.398 38.000 -0.022 0.000 1.411 96 I HN 0.331 nan 8.210 nan 0.000 0.515 97 E N 5.706 125.894 120.200 -0.019 0.000 2.274 97 E HA 0.569 4.919 4.350 -0.000 0.000 0.269 97 E C -1.095 175.498 176.600 -0.011 0.000 0.891 97 E CA -0.379 56.011 56.400 -0.015 0.000 0.784 97 E CB 2.830 32.520 29.700 -0.016 0.000 1.225 97 E HN 0.627 nan 8.360 nan 0.000 0.412 98 I N 2.234 122.799 120.570 -0.009 0.000 2.509 98 I HA 0.484 4.654 4.170 -0.000 0.000 0.293 98 I C -0.101 176.012 176.117 -0.006 0.000 1.020 98 I CA -0.857 60.439 61.300 -0.007 0.000 1.088 98 I CB 1.503 39.499 38.000 -0.007 0.000 1.267 98 I HN 0.025 nan 8.210 nan 0.000 0.430 99 K N 2.657 123.054 120.400 -0.005 0.000 2.536 99 K HA 0.465 4.785 4.320 -0.000 0.000 0.269 99 K C -0.431 176.167 176.600 -0.003 0.000 0.965 99 K CA -0.662 55.622 56.287 -0.004 0.000 0.860 99 K CB 2.159 34.657 32.500 -0.004 0.000 1.423 99 K HN 0.794 nan 8.250 nan 0.000 0.438 100 T N 0.000 114.552 114.554 -0.003 0.000 3.816 100 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 100 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 100 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658