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 2ge8_1_A DATA FIRST_RESID 4 DATA SEQUENCE MAHRRYCKRT IPPGYKVDQV FGPRTKGKEG NFGDDKMNEE GIKDGRVTAM DATA SEQUENCE LNLVPSSHAC LFGSRVTPKL QPDGLHLKFE FTTVVPRDDP QFDNYVKICD DATA SEQUENCE QCVDGVGTRP KD 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.221 176.300 -0.132 0.000 1.140 4 M CA 0.000 55.211 55.300 -0.149 0.000 0.988 4 M CB 0.000 32.544 32.600 -0.094 0.000 1.302 5 A N -0.340 122.346 122.820 -0.223 0.000 2.218 5 A HA 0.257 4.576 4.320 -0.001 0.000 0.209 5 A C 0.924 178.313 177.584 -0.325 0.000 1.168 5 A CA 0.888 52.750 52.037 -0.293 0.000 0.804 5 A CB -1.091 17.692 19.000 -0.361 0.000 0.834 5 A HN 0.964 nan 8.150 nan 0.000 0.482 6 H N -1.144 117.917 119.070 -0.014 0.000 2.529 6 H HA 0.265 4.821 4.556 0.000 0.000 0.277 6 H C 0.590 175.913 175.328 -0.008 0.000 1.004 6 H CA -0.090 55.953 56.048 -0.008 0.000 1.167 6 H CB 0.309 30.064 29.762 -0.011 0.000 1.445 6 H HN 0.243 nan 8.280 nan 0.000 0.554 7 R N 1.036 121.568 120.500 0.054 0.000 2.668 7 R HA 0.341 4.680 4.340 -0.001 0.000 0.279 7 R C -0.051 176.270 176.300 0.034 0.000 0.976 7 R CA -0.953 55.166 56.100 0.032 0.000 0.978 7 R CB 1.364 31.663 30.300 -0.002 0.000 1.133 7 R HN 0.137 nan 8.270 nan 0.000 0.484 8 R N 1.989 122.514 120.500 0.042 0.000 2.537 8 R HA -0.157 4.182 4.340 -0.001 0.000 0.281 8 R C 0.895 177.252 176.300 0.096 0.000 0.988 8 R CA 0.561 56.702 56.100 0.068 0.000 1.077 8 R CB 0.186 30.516 30.300 0.051 0.000 0.932 8 R HN 0.642 nan 8.270 nan 0.000 0.409 9 Y N 3.909 124.218 120.300 0.015 0.000 2.062 9 Y HA -0.423 4.126 4.550 -0.002 0.000 0.273 9 Y C 2.406 178.379 175.900 0.122 0.000 1.206 9 Y CA 2.293 60.421 58.100 0.047 0.000 1.125 9 Y CB -0.502 37.989 38.460 0.053 0.000 0.951 9 Y HN 0.801 nan 8.280 nan 0.000 0.501 10 C N 0.012 119.318 119.300 0.010 0.000 2.437 10 C HA 0.022 4.482 4.460 -0.001 0.000 0.283 10 C C 1.969 176.904 174.990 -0.090 0.000 1.424 10 C CA 0.665 59.630 59.018 -0.088 0.000 1.782 10 C CB -0.861 26.878 27.740 -0.002 0.000 1.833 10 C HN 0.420 nan 8.230 nan 0.000 0.532 11 K N 0.770 121.143 120.400 -0.044 0.000 2.374 11 K HA 0.200 4.520 4.320 -0.001 0.000 0.196 11 K C 0.645 177.229 176.600 -0.026 0.000 1.023 11 K CA 0.032 56.294 56.287 -0.042 0.000 1.103 11 K CB -0.020 32.463 32.500 -0.029 0.000 0.848 11 K HN 0.629 nan 8.250 nan 0.000 0.528 12 R N 1.419 121.907 120.500 -0.019 0.000 2.694 12 R HA 0.093 4.432 4.340 -0.001 0.000 0.268 12 R C 0.420 176.777 176.300 0.094 0.000 1.061 12 R CA 0.473 56.543 56.100 -0.049 0.000 1.133 12 R CB 0.530 30.687 30.300 -0.239 0.000 1.020 12 R HN 0.070 nan 8.270 nan 0.000 0.475 13 T N -1.063 113.480 114.554 -0.018 0.000 2.906 13 T HA 0.444 4.793 4.350 -0.001 0.000 0.295 13 T C -0.314 174.348 174.700 -0.063 0.000 1.075 13 T CA -0.902 61.220 62.100 0.037 0.000 1.005 13 T CB 1.361 70.222 68.868 -0.011 0.000 1.136 13 T HN 0.500 nan 8.240 nan 0.000 0.498 14 I N 3.519 124.100 120.570 0.018 0.000 2.291 14 I HA 0.397 4.567 4.170 -0.001 0.000 0.290 14 I C -2.282 173.796 176.117 -0.065 0.000 1.050 14 I CA -2.242 59.030 61.300 -0.047 0.000 1.245 14 I CB 0.975 39.031 38.000 0.093 0.000 1.405 14 I HN 0.469 nan 8.210 nan 0.000 0.478 15 P HA 0.321 nan 4.420 nan 0.000 0.274 15 P C -2.640 174.707 177.300 0.079 0.000 1.237 15 P CA -1.603 61.438 63.100 -0.099 0.000 0.793 15 P CB -0.350 31.212 31.700 -0.230 0.000 0.977 16 P HA -0.078 nan 4.420 nan 0.000 0.261 16 P C 1.123 178.540 177.300 0.195 0.000 1.158 16 P CA 2.015 65.185 63.100 0.118 0.000 0.758 16 P CB -0.429 31.319 31.700 0.079 0.000 0.763 17 G N 1.063 109.944 108.800 0.136 0.000 2.184 17 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.264 17 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.264 17 G C -0.188 174.730 174.900 0.030 0.000 0.975 17 G CA -0.253 44.892 45.100 0.075 0.000 0.642 17 G HN 0.434 nan 8.290 nan 0.000 0.536 18 Y N 0.345 120.647 120.300 0.004 0.000 2.320 18 Y HA 0.628 5.177 4.550 -0.002 0.000 0.324 18 Y C 0.976 176.884 175.900 0.013 0.000 1.190 18 Y CA -0.583 57.518 58.100 0.000 0.000 1.215 18 Y CB 0.990 39.442 38.460 -0.013 0.000 1.221 18 Y HN 0.055 nan 8.280 nan 0.000 0.486 19 K N 0.294 120.771 120.400 0.128 0.000 2.168 19 K HA 0.187 4.506 4.320 -0.001 0.000 0.258 19 K C 0.778 177.469 176.600 0.151 0.000 1.010 19 K CA -0.189 56.162 56.287 0.107 0.000 0.929 19 K CB 0.693 33.228 32.500 0.059 0.000 0.998 19 K HN 0.486 nan 8.250 nan 0.000 0.479 20 V N 1.568 121.568 119.914 0.145 0.000 2.469 20 V HA -0.253 3.866 4.120 -0.001 0.000 0.251 20 V C 1.414 177.614 176.094 0.175 0.000 1.064 20 V CA 2.292 64.707 62.300 0.192 0.000 1.066 20 V CB -0.694 31.248 31.823 0.199 0.000 0.667 20 V HN 0.912 nan 8.190 nan 0.000 0.461 21 D N -2.113 118.364 120.400 0.128 0.000 2.350 21 D HA 0.005 4.644 4.640 -0.001 0.000 0.213 21 D C 1.346 177.697 176.300 0.084 0.000 1.031 21 D CA 0.424 54.492 54.000 0.113 0.000 0.861 21 D CB 0.161 41.014 40.800 0.088 0.000 0.926 21 D HN 0.578 nan 8.370 nan 0.000 0.520 22 Q N -1.255 118.588 119.800 0.072 0.000 1.945 22 Q HA -0.274 4.065 4.340 -0.001 0.000 0.247 22 Q C 1.346 177.355 176.000 0.015 0.000 2.684 22 Q CA 2.411 58.271 55.803 0.094 0.000 0.607 22 Q CB -1.641 27.194 28.738 0.161 0.000 1.195 22 Q HN 0.278 nan 8.270 nan 0.000 0.526 23 V N -1.287 118.551 119.914 -0.127 0.000 3.212 23 V HA 0.096 4.216 4.120 -0.001 0.000 0.244 23 V C 1.124 176.872 176.094 -0.578 0.000 1.151 23 V CA 1.515 63.509 62.300 -0.510 0.000 1.119 23 V CB 0.041 31.332 31.823 -0.885 0.000 0.838 23 V HN 0.379 nan 8.190 nan 0.000 0.470 24 F N 0.656 120.679 119.950 0.121 0.000 2.683 24 F HA 0.650 5.176 4.527 -0.002 0.000 0.306 24 F C 1.237 177.145 175.800 0.180 0.000 1.102 24 F CA 0.287 58.395 58.000 0.179 0.000 1.244 24 F CB 0.631 39.681 39.000 0.084 0.000 1.029 24 F HN 0.240 nan 8.300 nan 0.000 0.545 25 G N 1.790 110.721 108.800 0.219 0.000 2.781 25 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.683 25 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.683 25 G C -2.938 172.045 174.900 0.137 0.000 1.390 25 G CA -1.389 43.802 45.100 0.151 0.000 0.850 25 G HN -0.025 nan 8.290 nan 0.000 0.557 26 P HA 0.230 nan 4.420 nan 0.000 0.269 26 P C -0.118 177.232 177.300 0.084 0.000 1.215 26 P CA -0.146 63.000 63.100 0.076 0.000 0.780 26 P CB 0.537 32.269 31.700 0.052 0.000 0.898 27 R N 1.254 121.797 120.500 0.071 0.000 2.543 27 R HA 0.341 4.680 4.340 -0.001 0.000 0.277 27 R C 0.996 177.325 176.300 0.048 0.000 1.074 27 R CA 0.187 56.326 56.100 0.065 0.000 1.076 27 R CB -0.355 29.971 30.300 0.043 0.000 0.993 27 R HN 0.605 nan 8.270 nan 0.000 0.459 28 T N -1.342 113.242 114.554 0.050 0.000 2.724 28 T HA 0.601 4.950 4.350 -0.001 0.000 0.274 28 T C -0.477 174.241 174.700 0.030 0.000 0.984 28 T CA -1.005 61.119 62.100 0.040 0.000 1.024 28 T CB 1.896 70.794 68.868 0.049 0.000 1.320 28 T HN 0.346 nan 8.240 nan 0.000 0.555 29 K N 0.016 120.432 120.400 0.027 0.000 2.545 29 K HA 0.559 4.878 4.320 -0.001 0.000 0.252 29 K C 0.355 176.971 176.600 0.027 0.000 0.948 29 K CA -0.472 55.828 56.287 0.021 0.000 0.827 29 K CB 1.525 34.032 32.500 0.012 0.000 1.128 29 K HN 1.177 nan 8.250 nan 0.000 0.429 30 G N 2.632 111.452 108.800 0.033 0.000 2.176 30 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.252 30 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.252 30 G C -0.232 174.690 174.900 0.037 0.000 1.024 30 G CA 0.564 45.684 45.100 0.033 0.000 0.755 30 G HN 0.509 nan 8.290 nan 0.000 0.507 31 K N -0.873 119.554 120.400 0.045 0.000 2.318 31 K HA 0.421 4.740 4.320 -0.001 0.000 0.265 31 K C -0.136 176.503 176.600 0.065 0.000 1.055 31 K CA -1.070 55.247 56.287 0.050 0.000 0.896 31 K CB 1.484 34.011 32.500 0.046 0.000 1.479 31 K HN 0.185 nan 8.250 nan 0.000 0.449 32 E N 0.138 120.381 120.200 0.072 0.000 2.452 32 E HA 0.078 4.427 4.350 -0.001 0.000 0.261 32 E C 0.403 177.065 176.600 0.103 0.000 0.987 32 E CA 1.183 57.638 56.400 0.092 0.000 0.926 32 E CB 0.172 29.936 29.700 0.107 0.000 0.934 32 E HN 0.777 nan 8.360 nan 0.000 0.452 33 G N 3.202 112.070 108.800 0.113 0.000 2.182 33 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.248 33 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.248 33 G C 0.476 175.446 174.900 0.117 0.000 1.042 33 G CA 0.403 45.581 45.100 0.130 0.000 0.775 33 G HN 0.683 nan 8.290 nan 0.000 0.501 34 N N -0.422 118.347 118.700 0.115 0.000 2.398 34 N HA 0.136 4.875 4.740 -0.001 0.000 0.188 34 N C 0.448 176.023 175.510 0.108 0.000 1.122 34 N CA -0.395 52.711 53.050 0.092 0.000 0.866 34 N CB 0.074 38.607 38.487 0.076 0.000 0.970 34 N HN 0.385 nan 8.380 nan 0.000 0.462 35 F N 1.608 121.565 119.950 0.011 0.000 2.421 35 F HA 0.539 5.065 4.527 -0.001 0.000 0.358 35 F C 0.626 176.435 175.800 0.015 0.000 1.115 35 F CA 0.359 58.361 58.000 0.004 0.000 1.160 35 F CB 0.432 39.422 39.000 -0.015 0.000 1.123 35 F HN 0.273 nan 8.300 nan 0.000 0.508 36 G N 4.685 113.248 108.800 -0.394 0.000 2.542 36 G HA2 0.177 4.136 3.960 -0.001 0.000 0.391 36 G HA3 0.177 4.136 3.960 -0.001 0.000 0.391 36 G C -1.629 173.164 174.900 -0.180 0.000 1.551 36 G CA -0.825 44.132 45.100 -0.238 0.000 0.946 36 G HN 0.761 nan 8.290 nan 0.000 0.662 37 D N 0.908 121.204 120.400 -0.173 0.000 2.440 37 D HA 0.416 5.055 4.640 -0.001 0.000 0.269 37 D C 0.859 177.132 176.300 -0.046 0.000 1.249 37 D CA -0.262 53.677 54.000 -0.100 0.000 1.055 37 D CB 0.686 41.428 40.800 -0.096 0.000 1.104 37 D HN 0.150 nan 8.370 nan 0.000 0.561 38 D N -1.408 118.974 120.400 -0.031 0.000 2.218 38 D HA -0.141 4.498 4.640 -0.001 0.000 0.204 38 D C 1.616 177.913 176.300 -0.005 0.000 0.976 38 D CA 1.223 55.216 54.000 -0.012 0.000 0.853 38 D CB -0.149 40.645 40.800 -0.011 0.000 0.939 38 D HN 0.636 nan 8.370 nan 0.000 0.481 39 K N 0.627 121.020 120.400 -0.011 0.000 2.262 39 K HA 0.006 4.325 4.320 -0.001 0.000 0.200 39 K C 2.093 178.698 176.600 0.009 0.000 1.049 39 K CA 0.365 56.651 56.287 -0.002 0.000 0.979 39 K CB -0.017 32.479 32.500 -0.006 0.000 0.773 39 K HN 0.157 nan 8.250 nan 0.000 0.474 40 M N -0.041 119.560 119.600 0.003 0.000 2.288 40 M HA 0.040 4.519 4.480 -0.001 0.000 0.266 40 M C 1.685 178.018 176.300 0.055 0.000 1.072 40 M CA 1.435 56.754 55.300 0.032 0.000 1.132 40 M CB -0.429 32.194 32.600 0.038 0.000 1.386 40 M HN -0.029 nan 8.290 nan 0.000 0.432 41 N N 1.225 119.952 118.700 0.044 0.000 2.021 41 N HA -0.240 4.499 4.740 -0.001 0.000 0.198 41 N C 1.466 177.009 175.510 0.055 0.000 1.041 41 N CA 2.584 55.670 53.050 0.059 0.000 0.862 41 N CB -0.278 38.235 38.487 0.044 0.000 1.048 41 N HN 0.645 nan 8.380 nan 0.000 0.427 42 E N -0.204 120.017 120.200 0.035 0.000 2.072 42 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 42 E C 1.736 178.356 176.600 0.033 0.000 0.985 42 E CA 1.091 57.507 56.400 0.027 0.000 0.801 42 E CB -0.094 29.614 29.700 0.013 0.000 0.750 42 E HN 0.549 nan 8.360 nan 0.000 0.452 43 E N 0.090 120.312 120.200 0.037 0.000 2.435 43 E HA 0.027 4.376 4.350 -0.001 0.000 0.195 43 E C 1.217 177.853 176.600 0.060 0.000 1.029 43 E CA 0.130 56.554 56.400 0.040 0.000 0.865 43 E CB 0.125 29.846 29.700 0.034 0.000 0.833 43 E HN 0.279 nan 8.360 nan 0.000 0.510 44 G N 2.390 111.236 108.800 0.078 0.000 2.661 44 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.327 44 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.327 44 G C 0.990 175.941 174.900 0.086 0.000 1.320 44 G CA 0.818 45.978 45.100 0.101 0.000 0.997 44 G HN 0.390 nan 8.290 nan 0.000 0.543 45 I N -1.148 119.471 120.570 0.082 0.000 3.083 45 I HA 0.171 4.340 4.170 -0.001 0.000 0.273 45 I C 2.297 178.445 176.117 0.051 0.000 1.297 45 I CA 2.032 63.370 61.300 0.063 0.000 1.452 45 I CB -0.352 37.679 38.000 0.051 0.000 1.078 45 I HN 0.297 nan 8.210 nan 0.000 0.484 46 K N 1.531 121.962 120.400 0.051 0.000 2.057 46 K HA -0.125 4.195 4.320 -0.001 0.000 0.207 46 K C 0.879 177.501 176.600 0.037 0.000 1.049 46 K CA 1.024 57.335 56.287 0.040 0.000 0.931 46 K CB -0.283 32.239 32.500 0.036 0.000 0.714 46 K HN 0.365 nan 8.250 nan 0.000 0.440 47 D N -0.595 119.832 120.400 0.045 0.000 2.412 47 D HA -0.019 4.620 4.640 -0.001 0.000 0.257 47 D C 0.912 177.240 176.300 0.047 0.000 1.217 47 D CA 0.300 54.326 54.000 0.044 0.000 0.897 47 D CB 1.241 42.073 40.800 0.053 0.000 1.132 47 D HN 0.325 nan 8.370 nan 0.000 0.493 48 G N 4.100 112.922 108.800 0.036 0.000 2.534 48 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.217 48 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.217 48 G C 1.509 176.437 174.900 0.046 0.000 1.128 48 G CA 0.063 45.184 45.100 0.034 0.000 0.784 48 G HN 0.516 nan 8.290 nan 0.000 0.542 49 R N -0.132 120.402 120.500 0.057 0.000 2.193 49 R HA -0.006 4.333 4.340 -0.001 0.000 0.229 49 R C 2.377 178.752 176.300 0.125 0.000 1.110 49 R CA 0.746 56.898 56.100 0.087 0.000 0.988 49 R CB -0.287 30.065 30.300 0.086 0.000 0.871 49 R HN 0.316 nan 8.270 nan 0.000 0.458 50 V N 0.363 120.341 119.914 0.107 0.000 2.283 50 V HA -0.220 3.899 4.120 -0.001 0.000 0.243 50 V C 2.117 178.248 176.094 0.062 0.000 1.039 50 V CA 2.201 64.562 62.300 0.101 0.000 1.016 50 V CB -0.584 31.293 31.823 0.091 0.000 0.650 50 V HN 0.344 nan 8.190 nan 0.000 0.449 51 T N 0.750 115.334 114.554 0.051 0.000 2.665 51 T HA -0.257 4.093 4.350 -0.001 0.000 0.268 51 T C 2.066 176.800 174.700 0.057 0.000 1.035 51 T CA 1.844 63.967 62.100 0.038 0.000 1.151 51 T CB -0.560 68.326 68.868 0.031 0.000 0.862 51 T HN 0.571 nan 8.240 nan 0.000 0.438 52 A N 1.874 124.744 122.820 0.084 0.000 1.892 52 A HA -0.134 4.185 4.320 -0.001 0.000 0.218 52 A C 2.355 180.081 177.584 0.236 0.000 1.188 52 A CA 1.719 53.846 52.037 0.149 0.000 0.631 52 A CB -0.610 18.458 19.000 0.113 0.000 0.822 52 A HN 0.331 nan 8.150 nan 0.000 0.447 53 M N -0.440 119.250 119.600 0.151 0.000 2.132 53 M HA -0.006 4.473 4.480 -0.001 0.000 0.263 53 M C 2.074 178.321 176.300 -0.088 0.000 1.065 53 M CA 1.083 56.408 55.300 0.042 0.000 1.122 53 M CB -1.310 31.281 32.600 -0.015 0.000 1.365 53 M HN 0.397 nan 8.290 nan 0.000 0.411 54 L N 0.358 121.539 121.223 -0.070 0.000 2.351 54 L HA -0.240 4.100 4.340 -0.001 0.000 0.220 54 L C 1.746 178.558 176.870 -0.098 0.000 1.127 54 L CA 0.615 55.391 54.840 -0.106 0.000 0.786 54 L CB -0.997 41.017 42.059 -0.075 0.000 0.914 54 L HN 0.383 nan 8.230 nan 0.000 0.443 55 N N -0.005 118.666 118.700 -0.049 0.000 2.512 55 N HA -0.034 4.705 4.740 -0.001 0.000 0.183 55 N C 1.547 176.987 175.510 -0.115 0.000 1.073 55 N CA 0.920 53.949 53.050 -0.035 0.000 0.911 55 N CB 0.263 38.800 38.487 0.083 0.000 0.964 55 N HN 0.434 nan 8.380 nan 0.000 0.447 56 L N 0.209 121.315 121.223 -0.195 0.000 2.693 56 L HA 0.230 4.569 4.340 -0.001 0.000 0.235 56 L C 0.027 176.767 176.870 -0.217 0.000 1.127 56 L CA 0.042 54.733 54.840 -0.248 0.000 0.914 56 L CB 0.668 42.495 42.059 -0.388 0.000 1.193 56 L HN -0.201 nan 8.230 nan 0.000 0.502 57 V N 2.800 122.571 119.914 -0.239 0.000 2.488 57 V HA 0.187 4.306 4.120 -0.001 0.000 0.277 57 V C -1.720 174.149 176.094 -0.373 0.000 1.046 57 V CA -1.335 60.788 62.300 -0.295 0.000 0.986 57 V CB 0.732 32.393 31.823 -0.270 0.000 0.989 57 V HN 0.088 nan 8.190 nan 0.000 0.475 58 P HA 0.107 nan 4.420 nan 0.000 0.268 58 P C 0.155 177.184 177.300 -0.452 0.000 1.204 58 P CA -0.005 62.612 63.100 -0.804 0.000 0.768 58 P CB 0.613 31.425 31.700 -1.479 0.000 0.842 59 S N 1.896 117.409 115.700 -0.311 0.000 2.572 59 S HA -0.034 4.435 4.470 -0.001 0.000 0.262 59 S C 1.561 176.034 174.600 -0.213 0.000 1.375 59 S CA 0.234 58.299 58.200 -0.226 0.000 0.996 59 S CB -0.273 62.828 63.200 -0.166 0.000 0.892 59 S HN 0.440 nan 8.310 nan 0.000 0.562 60 S N 0.925 116.520 115.700 -0.174 0.000 2.380 60 S HA -0.228 4.242 4.470 -0.001 0.000 0.229 60 S C 1.721 176.332 174.600 0.018 0.000 1.050 60 S CA 1.964 60.095 58.200 -0.115 0.000 1.100 60 S CB -1.145 62.019 63.200 -0.061 0.000 0.984 60 S HN 0.832 nan 8.310 nan 0.000 0.434 61 H N 0.405 119.454 119.070 -0.035 0.000 2.319 61 H HA -0.087 4.468 4.556 -0.002 0.000 0.299 61 H C 2.517 177.924 175.328 0.132 0.000 1.092 61 H CA 0.925 57.041 56.048 0.112 0.000 1.302 61 H CB -0.238 29.629 29.762 0.175 0.000 1.373 61 H HN 0.470 nan 8.280 nan 0.000 0.497 62 A N 0.544 123.474 122.820 0.184 0.000 1.877 62 A HA -0.222 4.097 4.320 -0.001 0.000 0.216 62 A C 2.624 180.301 177.584 0.154 0.000 1.186 62 A CA 1.496 53.635 52.037 0.171 0.000 0.620 62 A CB -1.351 17.624 19.000 -0.042 0.000 0.822 62 A HN 0.622 nan 8.150 nan 0.000 0.443 63 C N -0.814 118.420 119.300 -0.110 0.000 2.413 63 C HA -0.070 4.389 4.460 -0.001 0.000 0.276 63 C C 2.522 177.527 174.990 0.025 0.000 1.248 63 C CA 1.234 60.189 59.018 -0.105 0.000 1.742 63 C CB -1.409 26.127 27.740 -0.340 0.000 2.017 63 C HN 0.616 nan 8.230 nan 0.000 0.481 64 L N -0.875 120.280 121.223 -0.113 0.000 2.005 64 L HA -0.029 4.310 4.340 -0.001 0.000 0.207 64 L C 2.189 178.910 176.870 -0.248 0.000 1.072 64 L CA 2.057 56.766 54.840 -0.218 0.000 0.744 64 L CB -0.484 41.177 42.059 -0.663 0.000 0.895 64 L HN 0.359 nan 8.230 nan 0.000 0.433 65 F N -1.769 118.271 119.950 0.150 0.000 2.714 65 F HA 0.136 4.662 4.527 -0.002 0.000 0.294 65 F C 2.119 177.999 175.800 0.133 0.000 1.120 65 F CA 0.456 58.524 58.000 0.114 0.000 1.398 65 F CB 0.014 39.049 39.000 0.059 0.000 1.120 65 F HN 0.038 nan 8.300 nan 0.000 0.589 66 G N -1.021 107.989 108.800 0.349 0.000 2.921 66 G HA2 0.072 4.031 3.960 -0.001 0.000 0.213 66 G HA3 0.072 4.031 3.960 -0.001 0.000 0.213 66 G C 0.539 175.485 174.900 0.076 0.000 1.143 66 G CA 0.025 45.286 45.100 0.268 0.000 0.764 66 G HN 0.093 nan 8.290 nan 0.000 0.542 67 S N -0.273 115.557 115.700 0.216 0.000 2.652 67 S HA 0.430 4.899 4.470 -0.001 0.000 0.270 67 S C 0.240 174.878 174.600 0.065 0.000 1.243 67 S CA -0.640 57.647 58.200 0.143 0.000 0.999 67 S CB 1.502 64.893 63.200 0.319 0.000 0.973 67 S HN 0.320 nan 8.310 nan 0.000 0.544 68 R N 1.650 122.163 120.500 0.022 0.000 2.316 68 R HA 0.345 4.684 4.340 -0.001 0.000 0.314 68 R C -1.389 174.911 176.300 -0.000 0.000 1.069 68 R CA -0.112 55.993 56.100 0.007 0.000 0.959 68 R CB 0.090 30.384 30.300 -0.011 0.000 0.987 68 R HN 0.360 nan 8.270 nan 0.000 0.446 69 V N 4.174 124.065 119.914 -0.039 0.000 2.398 69 V HA 0.328 4.447 4.120 -0.001 0.000 0.286 69 V C -0.315 175.696 176.094 -0.137 0.000 1.026 69 V CA -0.500 61.711 62.300 -0.149 0.000 0.868 69 V CB 2.008 33.731 31.823 -0.166 0.000 0.982 69 V HN 0.813 nan 8.190 nan 0.000 0.443 70 T N 6.940 121.392 114.554 -0.170 0.000 2.892 70 T HA 0.422 4.771 4.350 -0.001 0.000 0.311 70 T C -2.739 171.890 174.700 -0.119 0.000 1.033 70 T CA -1.078 60.956 62.100 -0.110 0.000 0.991 70 T CB 1.753 70.579 68.868 -0.070 0.000 0.981 70 T HN 0.491 nan 8.240 nan 0.000 0.457 71 P HA 0.449 nan 4.420 nan 0.000 0.284 71 P C -0.856 176.429 177.300 -0.025 0.000 1.253 71 P CA -0.689 62.372 63.100 -0.064 0.000 0.800 71 P CB 1.204 32.872 31.700 -0.054 0.000 0.961 72 K N 2.880 123.285 120.400 0.009 0.000 2.565 72 K HA 0.429 4.749 4.320 -0.001 0.000 0.249 72 K C -0.973 175.657 176.600 0.051 0.000 0.958 72 K CA -0.653 55.640 56.287 0.011 0.000 0.806 72 K CB 1.289 33.779 32.500 -0.016 0.000 1.194 72 K HN 0.406 nan 8.250 nan 0.000 0.434 73 L N 3.959 125.199 121.223 0.029 0.000 2.350 73 L HA 0.386 4.726 4.340 -0.001 0.000 0.275 73 L C 0.017 176.904 176.870 0.027 0.000 1.099 73 L CA -0.319 54.551 54.840 0.050 0.000 0.808 73 L CB 1.319 43.395 42.059 0.027 0.000 1.149 73 L HN 0.590 nan 8.230 nan 0.000 0.442 74 Q N 2.430 122.266 119.800 0.060 0.000 2.553 74 Q HA 0.320 4.659 4.340 -0.001 0.000 0.293 74 Q C -2.077 173.950 176.000 0.045 0.000 1.038 74 Q CA -1.697 54.113 55.803 0.012 0.000 0.777 74 Q CB 1.633 30.330 28.738 -0.069 0.000 1.487 74 Q HN 0.248 nan 8.270 nan 0.000 0.426 75 P HA -0.185 nan 4.420 nan 0.000 0.217 75 P C 0.559 177.888 177.300 0.047 0.000 1.148 75 P CA 1.638 64.755 63.100 0.028 0.000 0.828 75 P CB 0.178 31.887 31.700 0.015 0.000 0.783 76 D N -1.988 118.461 120.400 0.081 0.000 2.355 76 D HA 0.166 4.805 4.640 -0.001 0.000 0.218 76 D C 1.156 177.502 176.300 0.077 0.000 1.004 76 D CA 0.758 54.809 54.000 0.084 0.000 0.880 76 D CB -0.115 40.748 40.800 0.104 0.000 0.911 76 D HN 0.228 nan 8.370 nan 0.000 0.528 77 G N -0.352 108.511 108.800 0.104 0.000 2.291 77 G HA2 0.168 4.127 3.960 -0.001 0.000 0.249 77 G HA3 0.168 4.127 3.960 -0.001 0.000 0.249 77 G C -1.997 172.973 174.900 0.117 0.000 1.340 77 G CA -0.482 44.656 45.100 0.063 0.000 1.017 77 G HN 0.332 nan 8.290 nan 0.000 0.470 78 L N 1.671 122.916 121.223 0.036 0.000 2.264 78 L HA 0.660 5.000 4.340 -0.001 0.000 0.289 78 L C -0.184 176.665 176.870 -0.034 0.000 1.044 78 L CA -0.685 54.186 54.840 0.052 0.000 0.807 78 L CB 0.563 42.627 42.059 0.009 0.000 1.192 78 L HN 0.602 nan 8.230 nan 0.000 0.425 79 H N 6.790 125.851 119.070 -0.015 0.000 2.597 79 H HA 0.299 4.855 4.556 -0.001 0.000 0.303 79 H C -0.835 174.463 175.328 -0.050 0.000 1.057 79 H CA -0.550 55.489 56.048 -0.015 0.000 1.261 79 H CB 1.686 31.441 29.762 -0.012 0.000 1.397 79 H HN 0.498 nan 8.280 nan 0.000 0.461 80 L N 4.359 125.572 121.223 -0.017 0.000 2.298 80 L HA 0.288 4.627 4.340 -0.001 0.000 0.284 80 L C -0.216 176.514 176.870 -0.234 0.000 1.013 80 L CA -0.532 54.215 54.840 -0.155 0.000 0.824 80 L CB 1.161 43.102 42.059 -0.196 0.000 1.221 80 L HN 0.430 nan 8.230 nan 0.000 0.418 81 K N 4.996 125.235 120.400 -0.269 0.000 2.235 81 K HA 0.423 4.742 4.320 -0.001 0.000 0.266 81 K C -1.547 174.844 176.600 -0.348 0.000 0.980 81 K CA -0.507 55.678 56.287 -0.170 0.000 0.849 81 K CB 1.031 33.502 32.500 -0.049 0.000 1.098 81 K HN 0.299 nan 8.250 nan 0.000 0.445 82 F N 2.805 122.769 119.950 0.023 0.000 2.404 82 F HA 0.280 4.807 4.527 -0.001 0.000 0.354 82 F C 0.170 175.999 175.800 0.048 0.000 1.122 82 F CA -0.613 57.405 58.000 0.030 0.000 1.080 82 F CB 1.508 40.521 39.000 0.022 0.000 1.131 82 F HN 0.398 nan 8.300 nan 0.000 0.471 83 E N 4.098 124.406 120.200 0.179 0.000 2.102 83 E HA 0.261 4.611 4.350 -0.001 0.000 0.263 83 E C -1.442 175.245 176.600 0.145 0.000 0.894 83 E CA -0.519 55.961 56.400 0.134 0.000 0.746 83 E CB 1.497 31.229 29.700 0.054 0.000 1.129 83 E HN 0.473 nan 8.360 nan 0.000 0.416 84 F N 2.048 122.022 119.950 0.041 0.000 2.467 84 F HA 0.324 4.850 4.527 -0.001 0.000 0.336 84 F C -0.502 175.294 175.800 -0.006 0.000 1.123 84 F CA -0.417 57.594 58.000 0.018 0.000 0.964 84 F CB 1.580 40.579 39.000 -0.002 0.000 1.136 84 F HN 0.101 nan 8.300 nan 0.000 0.447 85 T N 4.179 118.545 114.554 -0.314 0.000 2.809 85 T HA 0.257 4.606 4.350 -0.001 0.000 0.296 85 T C -0.292 174.324 174.700 -0.139 0.000 1.015 85 T CA -0.472 61.554 62.100 -0.123 0.000 0.954 85 T CB 0.945 69.733 68.868 -0.134 0.000 0.950 85 T HN 0.511 nan 8.240 nan 0.000 0.450 86 T N 3.309 117.945 114.554 0.136 0.000 2.817 86 T HA 0.373 4.722 4.350 -0.001 0.000 0.293 86 T C 0.275 175.002 174.700 0.044 0.000 0.964 86 T CA -0.426 61.768 62.100 0.157 0.000 1.085 86 T CB 0.649 69.603 68.868 0.144 0.000 0.921 86 T HN 0.305 nan 8.240 nan 0.000 0.502 87 V N 4.793 124.730 119.914 0.039 0.000 2.350 87 V HA 0.308 4.427 4.120 -0.001 0.000 0.276 87 V C 0.029 176.164 176.094 0.068 0.000 1.028 87 V CA -0.751 61.575 62.300 0.043 0.000 0.860 87 V CB 1.347 33.186 31.823 0.028 0.000 0.990 87 V HN 0.691 nan 8.190 nan 0.000 0.453 88 V N 7.369 127.349 119.914 0.109 0.000 2.333 88 V HA 0.330 4.449 4.120 -0.001 0.000 0.274 88 V C -2.156 174.096 176.094 0.264 0.000 1.028 88 V CA -1.895 60.515 62.300 0.183 0.000 0.851 88 V CB 1.144 33.098 31.823 0.218 0.000 1.000 88 V HN 0.737 nan 8.190 nan 0.000 0.456 89 P HA 0.148 nan 4.420 nan 0.000 0.265 89 P C 0.909 178.157 177.300 -0.087 0.000 1.193 89 P CA -0.154 62.971 63.100 0.041 0.000 0.765 89 P CB 0.616 32.328 31.700 0.020 0.000 0.823 90 R N 2.342 122.620 120.500 -0.371 0.000 2.185 90 R HA -0.208 4.131 4.340 -0.001 0.000 0.247 90 R C 0.050 175.937 176.300 -0.690 0.000 1.159 90 R CA 1.985 57.450 56.100 -1.058 0.000 0.988 90 R CB -0.237 29.630 30.300 -0.721 0.000 0.871 90 R HN 0.528 nan 8.270 nan 0.000 0.458 91 D N -0.365 119.865 120.400 -0.283 0.000 2.342 91 D HA -0.004 4.635 4.640 -0.001 0.000 0.221 91 D C -0.238 176.047 176.300 -0.026 0.000 1.101 91 D CA -0.086 53.834 54.000 -0.133 0.000 0.837 91 D CB 0.031 40.782 40.800 -0.081 0.000 0.938 91 D HN 0.117 nan 8.370 nan 0.000 0.508 92 D N 1.272 121.693 120.400 0.036 0.000 2.390 92 D HA 0.009 4.648 4.640 -0.001 0.000 0.249 92 D C -1.334 175.055 176.300 0.149 0.000 1.144 92 D CA -1.675 52.403 54.000 0.131 0.000 0.880 92 D CB 1.751 42.691 40.800 0.232 0.000 1.182 92 D HN -0.126 nan 8.370 nan 0.000 0.451 93 P HA -0.139 nan 4.420 nan 0.000 0.218 93 P C 0.713 178.046 177.300 0.056 0.000 1.146 93 P CA 1.117 64.257 63.100 0.067 0.000 0.813 93 P CB 0.295 32.019 31.700 0.041 0.000 0.778 94 Q N -2.908 116.932 119.800 0.066 0.000 2.282 94 Q HA 0.136 4.475 4.340 -0.001 0.000 0.206 94 Q C 1.495 177.465 176.000 -0.050 0.000 0.878 94 Q CA -0.263 55.463 55.803 -0.127 0.000 0.944 94 Q CB -0.534 27.977 28.738 -0.379 0.000 1.100 94 Q HN 0.280 nan 8.270 nan 0.000 0.509 95 F N 2.967 122.959 119.950 0.070 0.000 2.063 95 F HA -0.316 4.210 4.527 -0.002 0.000 0.298 95 F C 1.436 177.288 175.800 0.086 0.000 1.105 95 F CA 2.064 60.150 58.000 0.143 0.000 1.215 95 F CB 0.150 39.208 39.000 0.096 0.000 0.972 95 F HN 0.050 nan 8.300 nan 0.000 0.483 96 D N -0.115 120.326 120.400 0.068 0.000 2.084 96 D HA -0.240 4.399 4.640 -0.001 0.000 0.194 96 D C 2.145 178.372 176.300 -0.122 0.000 0.990 96 D CA 1.519 55.501 54.000 -0.030 0.000 0.826 96 D CB -0.939 39.910 40.800 0.083 0.000 0.971 96 D HN 0.491 nan 8.370 nan 0.000 0.453 97 N N -0.301 118.315 118.700 -0.139 0.000 2.043 97 N HA -0.198 4.541 4.740 -0.001 0.000 0.193 97 N C 2.047 177.473 175.510 -0.140 0.000 1.037 97 N CA 1.024 53.969 53.050 -0.175 0.000 0.851 97 N CB -0.150 38.176 38.487 -0.267 0.000 1.027 97 N HN 0.269 nan 8.380 nan 0.000 0.422 98 Y N 0.736 120.983 120.300 -0.088 0.000 2.128 98 Y HA -0.216 4.333 4.550 -0.002 0.000 0.284 98 Y C 2.606 178.422 175.900 -0.140 0.000 1.154 98 Y CA 0.886 58.932 58.100 -0.089 0.000 1.149 98 Y CB -0.245 38.158 38.460 -0.094 0.000 0.976 98 Y HN -0.042 nan 8.280 nan 0.000 0.505 99 V N 0.530 120.358 119.914 -0.142 0.000 2.332 99 V HA -0.347 3.772 4.120 -0.001 0.000 0.248 99 V C 2.233 178.273 176.094 -0.089 0.000 1.055 99 V CA 2.319 64.494 62.300 -0.209 0.000 1.038 99 V CB -0.650 30.904 31.823 -0.448 0.000 0.651 99 V HN 0.369 nan 8.190 nan 0.000 0.450 100 K N 0.153 120.506 120.400 -0.078 0.000 2.057 100 K HA -0.162 4.157 4.320 -0.001 0.000 0.206 100 K C 1.947 178.538 176.600 -0.014 0.000 1.050 100 K CA 1.654 57.916 56.287 -0.042 0.000 0.935 100 K CB -0.284 32.191 32.500 -0.042 0.000 0.715 100 K HN 0.299 nan 8.250 nan 0.000 0.439 101 I N 1.742 122.326 120.570 0.022 0.000 2.127 101 I HA -0.325 3.844 4.170 -0.001 0.000 0.241 101 I C 2.438 178.582 176.117 0.044 0.000 1.075 101 I CA 1.040 62.376 61.300 0.059 0.000 1.334 101 I CB -0.819 37.282 38.000 0.170 0.000 1.040 101 I HN 0.329 nan 8.210 nan 0.000 0.405 102 C N 1.135 120.496 119.300 0.102 0.000 2.413 102 C HA -0.237 4.222 4.460 -0.001 0.000 0.277 102 C C 2.606 177.592 174.990 -0.005 0.000 1.228 102 C CA 1.089 60.175 59.018 0.114 0.000 1.731 102 C CB -1.470 26.352 27.740 0.135 0.000 2.042 102 C HN 0.751 nan 8.230 nan 0.000 0.468 103 D N 1.164 121.556 120.400 -0.014 0.000 2.653 103 D HA -0.339 4.300 4.640 -0.001 0.000 0.199 103 D C 1.657 177.920 176.300 -0.063 0.000 1.042 103 D CA 2.532 56.511 54.000 -0.034 0.000 0.876 103 D CB -0.998 39.788 40.800 -0.022 0.000 1.010 103 D HN 0.669 nan 8.370 nan 0.000 0.473 104 Q N -0.873 118.881 119.800 -0.076 0.000 2.030 104 Q HA -0.088 4.251 4.340 -0.001 0.000 0.204 104 Q C 2.547 178.441 176.000 -0.176 0.000 0.986 104 Q CA 2.010 57.752 55.803 -0.102 0.000 0.843 104 Q CB -0.235 28.452 28.738 -0.085 0.000 0.904 104 Q HN 0.510 nan 8.270 nan 0.000 0.420 105 C N -0.779 118.337 119.300 -0.308 0.000 2.609 105 C HA 0.184 4.644 4.460 -0.001 0.000 0.305 105 C C 0.914 175.578 174.990 -0.543 0.000 1.319 105 C CA -0.706 57.981 59.018 -0.552 0.000 1.793 105 C CB 0.231 27.348 27.740 -1.038 0.000 2.260 105 C HN 0.154 nan 8.230 nan 0.000 0.535 106 V N 3.775 123.452 119.914 -0.395 0.000 2.475 106 V HA 0.052 4.172 4.120 -0.001 0.000 0.292 106 V C 0.160 176.201 176.094 -0.089 0.000 1.003 106 V CA 1.269 63.489 62.300 -0.133 0.000 1.120 106 V CB -0.476 31.363 31.823 0.027 0.000 0.937 106 V HN 0.605 nan 8.190 nan 0.000 0.476 107 D N 3.779 124.146 120.400 -0.055 0.000 2.837 107 D HA -0.168 4.471 4.640 -0.001 0.000 0.230 107 D C 1.292 177.558 176.300 -0.057 0.000 1.152 107 D CA 1.369 55.349 54.000 -0.033 0.000 0.736 107 D CB -1.109 39.684 40.800 -0.012 0.000 1.084 107 D HN 0.874 nan 8.370 nan 0.000 0.429 108 G N -0.357 108.382 108.800 -0.102 0.000 3.314 108 G HA2 0.296 4.256 3.960 -0.001 0.000 0.238 108 G HA3 0.296 4.256 3.960 -0.001 0.000 0.238 108 G C 0.832 175.692 174.900 -0.067 0.000 1.184 108 G CA 0.174 45.214 45.100 -0.100 0.000 0.806 108 G HN 0.372 nan 8.290 nan 0.000 0.536 109 V N -1.195 118.693 119.914 -0.043 0.000 2.763 109 V HA 0.524 4.643 4.120 -0.001 0.000 0.306 109 V C 1.563 177.645 176.094 -0.020 0.000 1.059 109 V CA 0.214 62.501 62.300 -0.023 0.000 1.138 109 V CB 0.471 32.291 31.823 -0.005 0.000 0.940 109 V HN 0.883 nan 8.190 nan 0.000 0.489 110 G N 2.229 111.020 108.800 -0.015 0.000 2.143 110 G HA2 -0.133 3.827 3.960 -0.001 0.000 0.249 110 G HA3 -0.133 3.827 3.960 -0.001 0.000 0.249 110 G C 0.251 175.141 174.900 -0.017 0.000 0.981 110 G CA 0.627 45.719 45.100 -0.012 0.000 0.665 110 G HN 1.989 nan 8.290 nan 0.000 0.528 111 T N -3.100 111.440 114.554 -0.024 0.000 2.883 111 T HA 0.807 5.156 4.350 -0.001 0.000 0.301 111 T C -0.595 174.087 174.700 -0.030 0.000 1.158 111 T CA -0.785 61.299 62.100 -0.026 0.000 1.007 111 T CB 2.627 71.476 68.868 -0.033 0.000 1.186 111 T HN 0.516 nan 8.240 nan 0.000 0.499 112 R N 1.105 121.589 120.500 -0.026 0.000 2.837 112 R HA 0.725 5.064 4.340 -0.001 0.000 0.271 112 R C -2.218 174.067 176.300 -0.025 0.000 0.993 112 R CA -1.823 54.262 56.100 -0.025 0.000 0.931 112 R CB 1.765 32.054 30.300 -0.017 0.000 1.206 112 R HN 0.555 nan 8.270 nan 0.000 0.474 113 P HA 0.079 nan 4.420 nan 0.000 0.337 113 P C -1.312 175.979 177.300 -0.015 0.000 1.340 113 P CA -0.350 62.737 63.100 -0.022 0.000 0.764 113 P CB 0.218 31.904 31.700 -0.023 0.000 1.718 114 K N -0.598 119.794 120.400 -0.013 0.000 4.823 114 K HA -0.074 4.245 4.320 -0.001 0.000 0.357 114 K C -1.245 175.349 176.600 -0.009 0.000 1.055 114 K CA 0.708 56.989 56.287 -0.010 0.000 1.110 114 K CB -2.382 30.113 32.500 -0.008 0.000 1.617 114 K HN 0.520 nan 8.250 nan 0.000 0.424 115 D N 0.000 120.394 120.400 -0.009 0.000 6.856 115 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 115 D CA 0.000 53.996 54.000 -0.007 0.000 0.868 115 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 115 D HN 0.000 nan 8.370 nan 0.000 0.683