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 2ia7_1_A DATA FIRST_RESID 23 DATA SEQUENCE AXVLSSAEED IAESIRIILG TARGERVXRP DFGCGIHDRV FSVINTTTLG DATA SEQUENCE LIENEVKEAL ILWEPRIELL SVTASPREAA EGRLLIDIEY RVRSTNTRFN DATA SEQUENCE LVYPFYLKES A 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 23 A HA 0.000 nan 4.320 nan 0.000 0.244 23 A C 0.000 177.583 177.584 -0.001 0.000 1.274 23 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 23 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 26 L N 3.384 124.609 121.223 0.004 0.000 2.262 26 L HA 0.752 5.091 4.340 -0.001 0.000 0.288 26 L C 0.601 177.474 176.870 0.005 0.000 1.035 26 L CA -0.130 54.712 54.840 0.004 0.000 0.820 26 L CB 1.636 43.699 42.059 0.005 0.000 1.204 26 L HN 1.051 nan 8.230 nan 0.000 0.424 27 S N 1.408 117.109 115.700 0.003 0.000 2.681 27 S HA 0.744 5.213 4.470 -0.001 0.000 0.299 27 S C -0.019 174.583 174.600 0.003 0.000 1.113 27 S CA -0.732 57.469 58.200 0.002 0.000 1.013 27 S CB 1.971 65.169 63.200 -0.002 0.000 1.076 27 S HN 0.553 nan 8.310 nan 0.000 0.534 28 S N 0.338 116.039 115.700 0.002 0.000 2.758 28 S HA 0.737 5.207 4.470 -0.001 0.000 0.292 28 S C 1.374 175.971 174.600 -0.004 0.000 1.131 28 S CA -0.485 57.718 58.200 0.005 0.000 0.997 28 S CB 0.568 63.777 63.200 0.015 0.000 1.111 28 S HN 1.299 nan 8.310 nan 0.000 0.552 29 A N 0.543 123.365 122.820 0.003 0.000 1.948 29 A HA -0.141 4.179 4.320 -0.001 0.000 0.220 29 A C 1.926 179.493 177.584 -0.028 0.000 1.177 29 A CA 2.127 54.163 52.037 -0.001 0.000 0.636 29 A CB -1.375 17.635 19.000 0.017 0.000 0.815 29 A HN 0.896 nan 8.150 nan 0.000 0.449 30 E N 0.043 120.213 120.200 -0.050 0.000 2.097 30 E HA -0.203 4.146 4.350 -0.001 0.000 0.196 30 E C 1.958 178.451 176.600 -0.178 0.000 1.000 30 E CA 1.852 58.147 56.400 -0.174 0.000 0.804 30 E CB -0.238 29.330 29.700 -0.220 0.000 0.740 30 E HN 0.812 nan 8.360 nan 0.000 0.454 31 E N 0.028 120.169 120.200 -0.099 0.000 2.076 31 E HA -0.144 4.205 4.350 -0.001 0.000 0.190 31 E C 1.696 178.271 176.600 -0.043 0.000 0.979 31 E CA 1.057 57.417 56.400 -0.066 0.000 0.807 31 E CB -0.037 29.643 29.700 -0.034 0.000 0.761 31 E HN 0.204 nan 8.360 nan 0.000 0.454 32 D N 0.826 121.207 120.400 -0.032 0.000 2.149 32 D HA -0.145 4.494 4.640 -0.001 0.000 0.198 32 D C 1.770 178.055 176.300 -0.026 0.000 0.990 32 D CA 0.945 54.933 54.000 -0.020 0.000 0.839 32 D CB 0.022 40.815 40.800 -0.012 0.000 0.948 32 D HN 0.087 nan 8.370 nan 0.000 0.460 33 I N 0.283 120.828 120.570 -0.042 0.000 2.179 33 I HA -0.250 3.919 4.170 -0.001 0.000 0.242 33 I C 2.460 178.525 176.117 -0.086 0.000 1.088 33 I CA 1.074 62.336 61.300 -0.064 0.000 1.357 33 I CB -0.320 37.643 38.000 -0.062 0.000 1.051 33 I HN 0.060 nan 8.210 nan 0.000 0.409 34 A N 0.139 122.924 122.820 -0.058 0.000 1.902 34 A HA -0.281 4.039 4.320 -0.001 0.000 0.217 34 A C 2.310 179.890 177.584 -0.005 0.000 1.181 34 A CA 2.014 54.042 52.037 -0.016 0.000 0.623 34 A CB -0.667 18.340 19.000 0.012 0.000 0.818 34 A HN 0.507 nan 8.150 nan 0.000 0.443 35 E N -0.142 120.055 120.200 -0.004 0.000 2.077 35 E HA -0.144 4.205 4.350 -0.001 0.000 0.193 35 E C 2.158 178.765 176.600 0.012 0.000 0.989 35 E CA 1.312 57.719 56.400 0.012 0.000 0.800 35 E CB -0.088 29.616 29.700 0.006 0.000 0.746 35 E HN 0.562 nan 8.360 nan 0.000 0.452 36 S N 0.640 116.340 115.700 0.000 0.000 2.359 36 S HA -0.169 4.300 4.470 -0.001 0.000 0.224 36 S C 1.959 176.560 174.600 0.002 0.000 1.035 36 S CA 1.212 59.424 58.200 0.020 0.000 1.018 36 S CB -0.280 62.933 63.200 0.022 0.000 0.876 36 S HN 0.294 nan 8.310 nan 0.000 0.448 37 I N 1.323 121.857 120.570 -0.061 0.000 2.151 37 I HA -0.275 3.894 4.170 -0.001 0.000 0.243 37 I C 2.675 178.714 176.117 -0.130 0.000 1.080 37 I CA 1.424 62.655 61.300 -0.115 0.000 1.339 37 I CB -0.320 37.578 38.000 -0.169 0.000 1.039 37 I HN 0.212 nan 8.210 nan 0.000 0.409 38 R N 0.452 120.928 120.500 -0.040 0.000 2.092 38 R HA -0.095 4.245 4.340 -0.001 0.000 0.231 38 R C 2.329 178.639 176.300 0.017 0.000 1.119 38 R CA 1.297 57.414 56.100 0.028 0.000 0.970 38 R CB -0.358 30.048 30.300 0.176 0.000 0.864 38 R HN 0.355 nan 8.270 nan 0.000 0.440 39 I N 0.736 121.330 120.570 0.040 0.000 2.179 39 I HA -0.303 3.866 4.170 -0.001 0.000 0.242 39 I C 2.244 178.403 176.117 0.070 0.000 1.088 39 I CA 1.478 62.828 61.300 0.083 0.000 1.357 39 I CB -0.266 37.800 38.000 0.110 0.000 1.051 39 I HN 0.097 nan 8.210 nan 0.000 0.409 40 I N 0.419 120.989 120.570 0.000 0.000 2.179 40 I HA -0.307 3.862 4.170 -0.001 0.000 0.242 40 I C 2.367 178.364 176.117 -0.200 0.000 1.088 40 I CA 1.548 62.722 61.300 -0.211 0.000 1.357 40 I CB -0.323 37.574 38.000 -0.172 0.000 1.051 40 I HN 0.187 nan 8.210 nan 0.000 0.409 41 L N 0.085 121.174 121.223 -0.224 0.000 2.217 41 L HA -0.049 4.290 4.340 -0.001 0.000 0.211 41 L C 2.343 179.283 176.870 0.117 0.000 1.107 41 L CA 1.164 55.867 54.840 -0.228 0.000 0.783 41 L CB -0.879 40.668 42.059 -0.853 0.000 0.919 41 L HN 0.326 nan 8.230 nan 0.000 0.442 42 G N -0.967 107.882 108.800 0.081 0.000 2.985 42 G HA2 0.005 3.964 3.960 -0.001 0.000 0.209 42 G HA3 0.005 3.964 3.960 -0.001 0.000 0.209 42 G C 0.384 175.309 174.900 0.041 0.000 1.165 42 G CA 0.042 45.305 45.100 0.271 0.000 0.776 42 G HN 0.179 nan 8.290 nan 0.000 0.541 43 T N 1.153 115.671 114.554 -0.061 0.000 2.779 43 T HA 0.626 4.975 4.350 -0.001 0.000 0.280 43 T C 0.206 174.706 174.700 -0.334 0.000 0.987 43 T CA -0.313 61.683 62.100 -0.173 0.000 0.966 43 T CB 1.814 70.696 68.868 0.023 0.000 0.933 43 T HN 0.264 nan 8.240 nan 0.000 0.442 44 A N 3.858 126.406 122.820 -0.453 0.000 2.388 44 A HA 0.455 4.775 4.320 -0.001 0.000 0.257 44 A C 0.560 178.090 177.584 -0.089 0.000 1.095 44 A CA -0.555 51.330 52.037 -0.254 0.000 0.791 44 A CB 0.226 19.114 19.000 -0.187 0.000 1.029 44 A HN 0.833 nan 8.150 nan 0.000 0.489 45 R N 0.729 121.213 120.500 -0.025 0.000 2.522 45 R HA 0.322 4.662 4.340 -0.001 0.000 0.284 45 R C 1.295 177.599 176.300 0.007 0.000 1.032 45 R CA 1.280 57.379 56.100 -0.001 0.000 1.049 45 R CB 0.161 30.480 30.300 0.032 0.000 0.956 45 R HN 1.482 nan 8.270 nan 0.000 0.422 46 G N 1.963 110.771 108.800 0.014 0.000 2.213 46 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.236 46 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.236 46 G C 0.816 175.714 174.900 -0.003 0.000 0.991 46 G CA 0.397 45.502 45.100 0.009 0.000 0.629 46 G HN 0.692 nan 8.290 nan 0.000 0.517 47 E N 0.389 120.581 120.200 -0.012 0.000 2.106 47 E HA -0.003 4.346 4.350 -0.001 0.000 0.192 47 E C 1.308 177.895 176.600 -0.021 0.000 0.984 47 E CA 0.288 56.674 56.400 -0.023 0.000 0.806 47 E CB -0.003 29.672 29.700 -0.041 0.000 0.750 47 E HN 0.512 nan 8.360 nan 0.000 0.458 48 R N 1.386 121.876 120.500 -0.016 0.000 2.210 48 R HA 0.178 4.517 4.340 -0.001 0.000 0.338 48 R C -0.177 176.103 176.300 -0.033 0.000 1.062 48 R CA -0.520 55.553 56.100 -0.044 0.000 0.902 48 R CB 1.405 31.655 30.300 -0.084 0.000 1.050 48 R HN 0.011 nan 8.270 nan 0.000 0.461 52 P HA -0.121 nan 4.420 nan 0.000 0.225 52 P C 0.694 178.040 177.300 0.077 0.000 1.148 52 P CA 1.272 64.400 63.100 0.046 0.000 0.779 52 P CB 0.255 31.978 31.700 0.038 0.000 0.780 53 D N -1.014 119.464 120.400 0.129 0.000 2.323 53 D HA -0.104 4.535 4.640 -0.001 0.000 0.209 53 D C 0.541 176.972 176.300 0.220 0.000 0.973 53 D CA -0.330 53.794 54.000 0.206 0.000 0.874 53 D CB -1.062 39.915 40.800 0.294 0.000 0.930 53 D HN 0.139 nan 8.370 nan 0.000 0.521 54 F N 1.570 121.416 119.950 -0.174 0.000 2.484 54 F HA 0.419 4.945 4.527 -0.001 0.000 0.360 54 F C 1.033 176.589 175.800 -0.406 0.000 1.101 54 F CA 1.426 59.020 58.000 -0.675 0.000 1.251 54 F CB 0.708 39.208 39.000 -0.834 0.000 1.132 54 F HN 0.253 nan 8.300 nan 0.000 0.570 55 G N 3.089 111.140 108.800 -1.248 0.000 2.293 55 G HA2 0.103 4.062 3.960 -0.001 0.000 0.282 55 G HA3 0.103 4.062 3.960 -0.001 0.000 0.282 55 G C -1.991 172.738 174.900 -0.285 0.000 1.299 55 G CA -0.592 44.081 45.100 -0.712 0.000 1.018 55 G HN 0.973 nan 8.290 nan 0.000 0.478 56 C N 0.644 119.914 119.300 -0.050 0.000 2.408 56 C HA 0.738 5.198 4.460 -0.001 0.000 0.321 56 C C 1.871 176.943 174.990 0.137 0.000 1.245 56 C CA 0.857 59.922 59.018 0.079 0.000 1.523 56 C CB 0.532 28.354 27.740 0.136 0.000 2.178 56 C HN 1.916 nan 8.230 nan 0.000 0.488 57 G N 3.915 112.759 108.800 0.073 0.000 2.559 57 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.216 57 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.216 57 G C 1.259 176.166 174.900 0.012 0.000 1.126 57 G CA 0.628 45.758 45.100 0.050 0.000 0.778 57 G HN 0.869 nan 8.290 nan 0.000 0.543 58 I N 0.442 120.984 120.570 -0.047 0.000 2.236 58 I HA -0.258 3.912 4.170 -0.001 0.000 0.249 58 I C 2.325 178.319 176.117 -0.204 0.000 1.102 58 I CA 1.095 62.278 61.300 -0.196 0.000 1.365 58 I CB -0.253 37.449 38.000 -0.497 0.000 1.051 58 I HN 0.287 nan 8.210 nan 0.000 0.420 59 H N 0.186 119.245 119.070 -0.018 0.000 2.521 59 H HA -0.087 4.468 4.556 -0.001 0.000 0.286 59 H C 1.175 176.493 175.328 -0.017 0.000 1.034 59 H CA 0.914 56.968 56.048 0.010 0.000 1.278 59 H CB -0.103 29.686 29.762 0.045 0.000 1.386 59 H HN 0.433 nan 8.280 nan 0.000 0.567 60 D N 0.535 120.965 120.400 0.051 0.000 2.355 60 D HA -0.006 4.634 4.640 -0.001 0.000 0.218 60 D C 0.836 177.078 176.300 -0.097 0.000 1.004 60 D CA 0.312 54.307 54.000 -0.008 0.000 0.880 60 D CB 0.518 41.314 40.800 -0.007 0.000 0.911 60 D HN 0.194 nan 8.370 nan 0.000 0.528 61 R N 0.778 121.176 120.500 -0.170 0.000 2.404 61 R HA 0.460 4.799 4.340 -0.001 0.000 0.291 61 R C -0.313 175.703 176.300 -0.474 0.000 1.025 61 R CA -0.492 55.363 56.100 -0.409 0.000 0.991 61 R CB 2.143 32.081 30.300 -0.604 0.000 1.053 61 R HN -0.188 nan 8.270 nan 0.000 0.479 62 V N 3.935 123.516 119.914 -0.554 0.000 2.495 62 V HA 0.447 4.566 4.120 -0.001 0.000 0.298 62 V C -0.775 174.971 176.094 -0.580 0.000 1.031 62 V CA -0.705 61.355 62.300 -0.401 0.000 0.871 62 V CB 1.470 33.185 31.823 -0.179 0.000 0.988 62 V HN 0.491 nan 8.190 nan 0.000 0.432 63 F N 1.829 121.763 119.950 -0.025 0.000 2.449 63 F HA 0.441 4.967 4.527 -0.001 0.000 0.342 63 F C 1.348 177.139 175.800 -0.015 0.000 1.127 63 F CA -0.243 57.742 58.000 -0.025 0.000 0.975 63 F CB 2.160 41.140 39.000 -0.034 0.000 1.146 63 F HN 0.452 nan 8.300 nan 0.000 0.444 64 S N 1.103 116.889 115.700 0.142 0.000 2.406 64 S HA 0.065 4.534 4.470 -0.001 0.000 0.224 64 S C 0.214 174.869 174.600 0.093 0.000 1.030 64 S CA 0.390 58.642 58.200 0.087 0.000 0.958 64 S CB 0.382 63.613 63.200 0.051 0.000 0.811 64 S HN 0.376 nan 8.310 nan 0.000 0.489 65 V N 1.229 121.213 119.914 0.117 0.000 2.841 65 V HA 0.537 4.657 4.120 -0.001 0.000 0.310 65 V C -1.931 174.198 176.094 0.059 0.000 1.090 65 V CA -0.969 61.373 62.300 0.070 0.000 0.930 65 V CB 2.001 33.851 31.823 0.046 0.000 1.014 65 V HN 0.243 nan 8.190 nan 0.000 0.425 66 I N 6.555 127.111 120.570 -0.024 0.000 2.405 66 I HA 0.403 4.572 4.170 -0.001 0.000 0.280 66 I C -0.042 176.028 176.117 -0.078 0.000 1.027 66 I CA -0.389 60.838 61.300 -0.122 0.000 1.161 66 I CB 1.167 39.028 38.000 -0.231 0.000 1.300 66 I HN 0.857 nan 8.210 nan 0.000 0.463 67 N N 2.479 121.147 118.700 -0.053 0.000 2.538 67 N HA 0.302 5.041 4.740 -0.001 0.000 0.292 67 N C 0.764 176.245 175.510 -0.048 0.000 1.262 67 N CA -0.663 52.365 53.050 -0.036 0.000 0.976 67 N CB 0.239 38.719 38.487 -0.012 0.000 1.161 67 N HN 0.209 nan 8.380 nan 0.000 0.598 68 T N -1.402 113.133 114.554 -0.032 0.000 2.833 68 T HA -0.184 4.165 4.350 -0.001 0.000 0.269 68 T C 1.688 176.371 174.700 -0.028 0.000 1.054 68 T CA 2.118 64.200 62.100 -0.031 0.000 1.135 68 T CB -0.823 68.033 68.868 -0.020 0.000 0.869 68 T HN 0.841 nan 8.240 nan 0.000 0.466 69 T N 0.308 114.851 114.554 -0.019 0.000 2.904 69 T HA -0.095 4.254 4.350 -0.001 0.000 0.267 69 T C 2.067 176.757 174.700 -0.015 0.000 1.059 69 T CA 1.529 63.622 62.100 -0.011 0.000 1.137 69 T CB -0.926 67.943 68.868 0.001 0.000 0.879 69 T HN 0.313 nan 8.240 nan 0.000 0.467 70 T N 2.762 117.299 114.554 -0.029 0.000 2.759 70 T HA 0.046 4.395 4.350 -0.001 0.000 0.269 70 T C 1.877 176.511 174.700 -0.110 0.000 1.042 70 T CA 1.371 63.436 62.100 -0.059 0.000 1.140 70 T CB -0.576 68.214 68.868 -0.129 0.000 0.864 70 T HN 0.320 nan 8.240 nan 0.000 0.455 71 L N 0.783 121.942 121.223 -0.106 0.000 2.042 71 L HA -0.067 4.272 4.340 -0.001 0.000 0.210 71 L C 3.038 179.877 176.870 -0.053 0.000 1.076 71 L CA 1.446 56.229 54.840 -0.096 0.000 0.749 71 L CB -1.060 40.958 42.059 -0.068 0.000 0.893 71 L HN 0.379 nan 8.230 nan 0.000 0.432 72 G N -0.036 108.746 108.800 -0.030 0.000 2.422 72 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.218 72 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.218 72 G C 1.665 176.564 174.900 -0.003 0.000 1.146 72 G CA 0.664 45.758 45.100 -0.010 0.000 0.769 72 G HN 0.296 nan 8.290 nan 0.000 0.547 73 L N 0.117 121.340 121.223 -0.000 0.000 2.046 73 L HA -0.007 4.332 4.340 -0.001 0.000 0.208 73 L C 2.766 179.646 176.870 0.016 0.000 1.077 73 L CA 1.192 56.045 54.840 0.023 0.000 0.747 73 L CB -0.183 41.913 42.059 0.061 0.000 0.896 73 L HN 0.228 nan 8.230 nan 0.000 0.432 74 I N -0.136 120.420 120.570 -0.023 0.000 2.179 74 I HA -0.323 3.846 4.170 -0.001 0.000 0.242 74 I C 2.396 178.508 176.117 -0.009 0.000 1.088 74 I CA 1.569 62.837 61.300 -0.053 0.000 1.357 74 I CB -0.388 37.526 38.000 -0.143 0.000 1.051 74 I HN 0.317 nan 8.210 nan 0.000 0.409 75 E N 0.794 120.996 120.200 0.004 0.000 2.070 75 E HA -0.235 4.115 4.350 -0.001 0.000 0.197 75 E C 1.816 178.432 176.600 0.028 0.000 1.004 75 E CA 1.473 57.890 56.400 0.029 0.000 0.805 75 E CB -0.131 29.582 29.700 0.022 0.000 0.744 75 E HN 0.459 nan 8.360 nan 0.000 0.451 76 N N 0.401 119.112 118.700 0.018 0.000 2.409 76 N HA -0.080 4.659 4.740 -0.001 0.000 0.179 76 N C 1.437 176.957 175.510 0.017 0.000 1.032 76 N CA 0.526 53.586 53.050 0.017 0.000 0.898 76 N CB 0.068 38.562 38.487 0.013 0.000 0.971 76 N HN 0.177 nan 8.380 nan 0.000 0.441 77 E N 0.645 120.855 120.200 0.017 0.000 2.077 77 E HA -0.070 4.279 4.350 -0.001 0.000 0.193 77 E C 1.922 178.538 176.600 0.027 0.000 0.989 77 E CA 0.635 57.045 56.400 0.017 0.000 0.800 77 E CB -0.046 29.657 29.700 0.005 0.000 0.746 77 E HN 0.105 nan 8.360 nan 0.000 0.452 78 V N 1.631 121.569 119.914 0.040 0.000 2.307 78 V HA -0.249 3.871 4.120 -0.001 0.000 0.245 78 V C 2.292 178.404 176.094 0.029 0.000 1.045 78 V CA 1.707 64.039 62.300 0.055 0.000 1.024 78 V CB -0.363 31.517 31.823 0.094 0.000 0.651 78 V HN 0.193 nan 8.190 nan 0.000 0.449 79 K N -0.313 120.103 120.400 0.027 0.000 2.009 79 K HA -0.188 4.131 4.320 -0.001 0.000 0.210 79 K C 2.243 178.845 176.600 0.003 0.000 1.049 79 K CA 1.590 57.887 56.287 0.016 0.000 0.929 79 K CB -0.246 32.263 32.500 0.016 0.000 0.714 79 K HN 0.388 nan 8.250 nan 0.000 0.440 80 E N 0.488 120.690 120.200 0.003 0.000 2.110 80 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 80 E C 2.041 178.633 176.600 -0.013 0.000 0.988 80 E CA 1.236 57.629 56.400 -0.012 0.000 0.804 80 E CB -0.222 29.474 29.700 -0.008 0.000 0.745 80 E HN 0.334 nan 8.360 nan 0.000 0.458 81 A N 1.202 124.038 122.820 0.027 0.000 1.902 81 A HA -0.125 4.194 4.320 -0.001 0.000 0.217 81 A C 2.380 180.018 177.584 0.091 0.000 1.181 81 A CA 1.039 53.131 52.037 0.093 0.000 0.623 81 A CB -0.638 18.408 19.000 0.076 0.000 0.818 81 A HN 0.172 nan 8.150 nan 0.000 0.443 82 L N -0.747 120.491 121.223 0.025 0.000 2.093 82 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 82 L C 2.440 179.301 176.870 -0.015 0.000 1.085 82 L CA 0.970 55.812 54.840 0.003 0.000 0.755 82 L CB -0.534 41.503 42.059 -0.037 0.000 0.904 82 L HN 0.359 nan 8.230 nan 0.000 0.435 83 I N -0.413 120.135 120.570 -0.036 0.000 2.226 83 I HA -0.299 3.871 4.170 -0.001 0.000 0.245 83 I C 2.478 178.520 176.117 -0.124 0.000 1.100 83 I CA 1.042 62.305 61.300 -0.062 0.000 1.374 83 I CB -0.139 37.827 38.000 -0.056 0.000 1.057 83 I HN 0.212 nan 8.210 nan 0.000 0.413 84 L N -0.120 120.975 121.223 -0.213 0.000 2.027 84 L HA -0.137 4.203 4.340 -0.001 0.000 0.206 84 L C 1.716 178.270 176.870 -0.527 0.000 1.074 84 L CA 1.992 56.546 54.840 -0.477 0.000 0.745 84 L CB -0.553 41.077 42.059 -0.714 0.000 0.898 84 L HN 0.233 nan 8.230 nan 0.000 0.433 85 W N -1.561 119.725 121.300 -0.024 0.000 3.177 85 W HA 0.259 4.918 4.660 -0.001 0.000 0.309 85 W C 0.555 177.091 176.519 0.028 0.000 1.224 85 W CA -0.365 56.995 57.345 0.024 0.000 1.718 85 W CB 0.487 29.936 29.460 -0.019 0.000 1.078 85 W HN 0.008 nan 8.180 nan 0.000 0.618 86 E N 1.054 121.340 120.200 0.142 0.000 3.374 86 E HA 0.185 4.534 4.350 -0.001 0.000 0.223 86 E C -1.792 174.819 176.600 0.020 0.000 1.210 86 E CA -2.279 54.164 56.400 0.073 0.000 0.987 86 E CB 0.611 30.319 29.700 0.013 0.000 1.322 86 E HN -0.135 nan 8.360 nan 0.000 0.404 87 P HA -0.060 nan 4.420 nan 0.000 0.234 87 P C 0.663 177.974 177.300 0.018 0.000 1.167 87 P CA 0.348 63.453 63.100 0.008 0.000 0.763 87 P CB 0.302 32.004 31.700 0.004 0.000 0.835 88 R N 0.119 120.633 120.500 0.024 0.000 2.316 88 R HA 0.128 4.468 4.340 -0.001 0.000 0.202 88 R C 1.382 177.715 176.300 0.055 0.000 1.029 88 R CA 0.344 56.465 56.100 0.036 0.000 1.018 88 R CB -0.380 29.940 30.300 0.033 0.000 0.888 88 R HN 0.373 nan 8.270 nan 0.000 0.471 89 I N -2.691 117.903 120.570 0.038 0.000 2.846 89 I HA 0.417 4.586 4.170 -0.001 0.000 0.307 89 I C -0.844 175.318 176.117 0.075 0.000 1.053 89 I CA -1.067 60.283 61.300 0.082 0.000 1.050 89 I CB 2.225 40.228 38.000 0.005 0.000 1.239 89 I HN -0.190 nan 8.210 nan 0.000 0.439 90 E N 5.119 125.391 120.200 0.120 0.000 2.145 90 E HA 0.446 4.795 4.350 -0.001 0.000 0.270 90 E C -1.414 175.264 176.600 0.131 0.000 0.906 90 E CA -0.804 55.652 56.400 0.094 0.000 0.761 90 E CB 1.671 31.420 29.700 0.080 0.000 1.116 90 E HN 0.672 nan 8.360 nan 0.000 0.408 91 L N 5.901 127.182 121.223 0.096 0.000 2.410 91 L HA 0.115 4.454 4.340 -0.001 0.000 0.273 91 L C 1.008 177.936 176.870 0.097 0.000 1.152 91 L CA -0.055 54.854 54.840 0.115 0.000 0.855 91 L CB 0.606 42.708 42.059 0.072 0.000 1.129 91 L HN 0.723 nan 8.230 nan 0.000 0.463 92 L N 1.244 122.533 121.223 0.110 0.000 2.362 92 L HA 0.213 4.552 4.340 -0.001 0.000 0.204 92 L C 0.777 177.682 176.870 0.058 0.000 1.060 92 L CA 0.464 55.346 54.840 0.071 0.000 0.827 92 L CB 0.364 42.458 42.059 0.059 0.000 1.027 92 L HN 0.584 nan 8.230 nan 0.000 0.474 93 S N -0.524 115.219 115.700 0.073 0.000 2.543 93 S HA 0.605 5.074 4.470 -0.001 0.000 0.271 93 S C -1.263 173.381 174.600 0.074 0.000 1.148 93 S CA -0.434 57.801 58.200 0.058 0.000 0.914 93 S CB 1.988 65.216 63.200 0.046 0.000 1.096 93 S HN -0.162 nan 8.310 nan 0.000 0.471 94 V N 4.129 124.080 119.914 0.060 0.000 2.482 94 V HA 0.618 4.737 4.120 -0.001 0.000 0.295 94 V C -0.566 175.559 176.094 0.052 0.000 1.026 94 V CA -0.438 61.901 62.300 0.065 0.000 0.856 94 V CB 1.713 33.574 31.823 0.062 0.000 1.001 94 V HN 0.918 nan 8.190 nan 0.000 0.424 95 T N 3.796 118.383 114.554 0.054 0.000 2.881 95 T HA 0.656 5.005 4.350 -0.001 0.000 0.290 95 T C -0.096 174.630 174.700 0.044 0.000 1.000 95 T CA -0.358 61.766 62.100 0.039 0.000 0.978 95 T CB 1.792 70.678 68.868 0.030 0.000 0.997 95 T HN 0.833 nan 8.240 nan 0.000 0.443 96 A N 2.618 125.457 122.820 0.031 0.000 2.316 96 A HA 0.651 4.970 4.320 -0.001 0.000 0.311 96 A C 0.498 178.085 177.584 0.005 0.000 1.339 96 A CA -0.499 51.555 52.037 0.029 0.000 0.960 96 A CB 0.196 19.201 19.000 0.008 0.000 1.152 96 A HN 0.665 nan 8.150 nan 0.000 0.547 97 S N 3.536 119.241 115.700 0.007 0.000 2.508 97 S HA 0.615 5.085 4.470 -0.001 0.000 0.284 97 S C -1.943 172.645 174.600 -0.020 0.000 1.192 97 S CA -1.438 56.758 58.200 -0.007 0.000 1.070 97 S CB 1.031 64.229 63.200 -0.004 0.000 1.004 97 S HN 0.529 nan 8.310 nan 0.000 0.493 98 P HA 0.165 nan 4.420 nan 0.000 0.254 98 P C 0.608 177.891 177.300 -0.029 0.000 1.494 98 P CA -0.265 62.815 63.100 -0.033 0.000 0.961 98 P CB -0.277 31.403 31.700 -0.035 0.000 1.493 99 R N 0.460 120.945 120.500 -0.025 0.000 2.237 99 R HA 0.001 4.340 4.340 -0.001 0.000 0.219 99 R C 0.932 177.216 176.300 -0.026 0.000 1.080 99 R CA 1.133 57.220 56.100 -0.022 0.000 0.995 99 R CB -0.619 29.671 30.300 -0.018 0.000 0.875 99 R HN 0.161 nan 8.270 nan 0.000 0.462 100 E N 0.173 120.351 120.200 -0.036 0.000 2.569 100 E HA 0.210 4.559 4.350 -0.001 0.000 0.205 100 E C 0.939 177.515 176.600 -0.041 0.000 1.006 100 E CA 0.075 56.450 56.400 -0.041 0.000 0.985 100 E CB 1.062 30.726 29.700 -0.059 0.000 1.060 100 E HN 0.446 nan 8.360 nan 0.000 0.460 101 A N 1.221 124.020 122.820 -0.035 0.000 1.940 101 A HA -0.161 4.159 4.320 -0.001 0.000 0.219 101 A C 2.364 179.938 177.584 -0.017 0.000 1.176 101 A CA 1.687 53.705 52.037 -0.031 0.000 0.631 101 A CB -0.342 18.640 19.000 -0.030 0.000 0.814 101 A HN 0.329 nan 8.150 nan 0.000 0.446 102 A N -0.347 122.465 122.820 -0.013 0.000 2.019 102 A HA -0.100 4.219 4.320 -0.001 0.000 0.219 102 A C 1.534 179.119 177.584 0.001 0.000 1.164 102 A CA 1.596 53.630 52.037 -0.005 0.000 0.644 102 A CB -0.236 18.762 19.000 -0.004 0.000 0.805 102 A HN 0.441 nan 8.150 nan 0.000 0.449 103 E N -1.064 119.134 120.200 -0.002 0.000 2.444 103 E HA 0.266 4.615 4.350 -0.001 0.000 0.191 103 E C 1.000 177.612 176.600 0.020 0.000 1.041 103 E CA 0.481 56.887 56.400 0.010 0.000 0.883 103 E CB -0.482 29.221 29.700 0.005 0.000 1.024 103 E HN 0.774 nan 8.360 nan 0.000 0.470 104 G N 2.002 110.808 108.800 0.010 0.000 2.160 104 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.244 104 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.244 104 G C 0.065 174.959 174.900 -0.010 0.000 1.022 104 G CA 0.141 45.255 45.100 0.024 0.000 0.741 104 G HN 0.203 nan 8.290 nan 0.000 0.508 105 R N -1.141 119.312 120.500 -0.077 0.000 2.740 105 R HA 0.753 5.093 4.340 -0.001 0.000 0.282 105 R C -0.427 175.805 176.300 -0.114 0.000 0.969 105 R CA -0.908 55.081 56.100 -0.185 0.000 0.918 105 R CB 1.707 31.822 30.300 -0.308 0.000 1.175 105 R HN 0.148 nan 8.270 nan 0.000 0.464 106 L N 3.674 124.842 121.223 -0.090 0.000 2.325 106 L HA 0.479 4.818 4.340 -0.001 0.000 0.281 106 L C -0.832 176.033 176.870 -0.008 0.000 1.004 106 L CA -0.644 54.179 54.840 -0.029 0.000 0.823 106 L CB 1.500 43.561 42.059 0.003 0.000 1.236 106 L HN 0.367 nan 8.230 nan 0.000 0.415 107 L N 4.771 125.981 121.223 -0.022 0.000 2.295 107 L HA 0.471 4.810 4.340 -0.001 0.000 0.285 107 L C -0.411 176.486 176.870 0.045 0.000 1.035 107 L CA -0.731 54.093 54.840 -0.026 0.000 0.806 107 L CB 1.747 43.776 42.059 -0.049 0.000 1.214 107 L HN 0.400 nan 8.230 nan 0.000 0.426 108 I N 2.593 123.216 120.570 0.088 0.000 2.307 108 I HA 0.199 4.369 4.170 -0.001 0.000 0.289 108 I C -0.277 175.902 176.117 0.104 0.000 1.021 108 I CA -0.413 60.965 61.300 0.131 0.000 1.224 108 I CB 0.969 39.098 38.000 0.215 0.000 1.376 108 I HN 0.479 nan 8.210 nan 0.000 0.470 109 D N 8.002 128.451 120.400 0.080 0.000 2.316 109 D HA 0.408 5.048 4.640 -0.001 0.000 0.245 109 D C 0.085 176.444 176.300 0.098 0.000 1.171 109 D CA 0.083 54.130 54.000 0.078 0.000 0.856 109 D CB 2.014 42.845 40.800 0.052 0.000 1.090 109 D HN 0.353 nan 8.370 nan 0.000 0.476 110 I N 2.191 122.841 120.570 0.134 0.000 2.382 110 I HA 0.171 4.341 4.170 -0.001 0.000 0.286 110 I C 0.256 176.509 176.117 0.227 0.000 1.002 110 I CA -0.601 60.806 61.300 0.177 0.000 1.135 110 I CB 1.507 39.624 38.000 0.195 0.000 1.288 110 I HN 0.011 nan 8.210 nan 0.000 0.448 111 E N 6.721 127.030 120.200 0.181 0.000 2.166 111 E HA 0.552 4.901 4.350 -0.001 0.000 0.275 111 E C -1.549 175.180 176.600 0.214 0.000 0.941 111 E CA -0.722 55.750 56.400 0.120 0.000 0.784 111 E CB 2.102 31.829 29.700 0.045 0.000 1.115 111 E HN 0.511 nan 8.360 nan 0.000 0.399 112 Y N -0.520 119.835 120.300 0.092 0.000 2.597 112 Y HA 0.551 5.100 4.550 -0.001 0.000 0.340 112 Y C -1.169 174.804 175.900 0.121 0.000 1.097 112 Y CA -1.461 56.696 58.100 0.095 0.000 1.037 112 Y CB 1.287 39.804 38.460 0.095 0.000 1.305 112 Y HN 0.331 nan 8.280 nan 0.000 0.463 113 R N 1.996 122.657 120.500 0.269 0.000 2.387 113 R HA 0.690 5.029 4.340 -0.001 0.000 0.314 113 R C -1.749 174.730 176.300 0.298 0.000 0.958 113 R CA -0.826 55.386 56.100 0.186 0.000 0.846 113 R CB 1.575 31.938 30.300 0.104 0.000 1.147 113 R HN 0.766 nan 8.270 nan 0.000 0.447 114 V N 6.704 126.811 119.914 0.322 0.000 2.439 114 V HA 0.095 4.215 4.120 -0.001 0.000 0.271 114 V C 1.420 177.615 176.094 0.168 0.000 1.040 114 V CA 0.045 62.513 62.300 0.280 0.000 1.002 114 V CB 1.035 33.052 31.823 0.324 0.000 1.000 114 V HN 0.889 nan 8.190 nan 0.000 0.477 115 R N 2.624 123.200 120.500 0.127 0.000 2.096 115 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 115 R C 2.356 178.699 176.300 0.073 0.000 1.127 115 R CA 1.515 57.666 56.100 0.085 0.000 0.968 115 R CB -0.267 30.072 30.300 0.065 0.000 0.861 115 R HN 0.855 nan 8.270 nan 0.000 0.440 116 S N -0.276 115.470 115.700 0.076 0.000 2.447 116 S HA -0.109 4.360 4.470 -0.001 0.000 0.233 116 S C 1.795 176.433 174.600 0.063 0.000 1.006 116 S CA 1.456 59.693 58.200 0.062 0.000 0.957 116 S CB -0.145 63.090 63.200 0.058 0.000 0.773 116 S HN 0.470 nan 8.310 nan 0.000 0.507 117 T N -2.852 111.751 114.554 0.082 0.000 3.004 117 T HA 0.293 4.643 4.350 -0.001 0.000 0.266 117 T C 0.453 175.188 174.700 0.057 0.000 0.986 117 T CA -0.025 62.120 62.100 0.075 0.000 0.902 117 T CB -0.337 68.596 68.868 0.108 0.000 1.118 117 T HN 0.244 nan 8.240 nan 0.000 0.522 118 N N 2.569 121.306 118.700 0.061 0.000 2.693 118 N HA -0.132 4.607 4.740 -0.001 0.000 0.249 118 N C -0.183 175.331 175.510 0.006 0.000 1.119 118 N CA 1.606 54.678 53.050 0.037 0.000 0.717 118 N CB -1.698 36.801 38.487 0.019 0.000 1.071 118 N HN 0.919 nan 8.380 nan 0.000 0.555 119 T N -2.064 112.502 114.554 0.020 0.000 2.875 119 T HA 0.611 4.960 4.350 -0.001 0.000 0.284 119 T C 0.479 175.055 174.700 -0.205 0.000 0.995 119 T CA -0.801 61.233 62.100 -0.111 0.000 1.060 119 T CB 2.234 71.039 68.868 -0.105 0.000 0.967 119 T HN 0.072 nan 8.240 nan 0.000 0.476 120 R N 1.270 121.522 120.500 -0.413 0.000 2.474 120 R HA 0.677 5.017 4.340 -0.001 0.000 0.295 120 R C -1.112 174.686 176.300 -0.837 0.000 0.980 120 R CA -0.565 55.284 56.100 -0.419 0.000 0.934 120 R CB 1.018 31.167 30.300 -0.252 0.000 1.101 120 R HN 0.569 nan 8.270 nan 0.000 0.469 121 F N 0.067 119.726 119.950 -0.485 0.000 2.629 121 F HA 0.349 4.875 4.527 -0.001 0.000 0.316 121 F C 0.010 175.491 175.800 -0.531 0.000 1.081 121 F CA -0.994 56.686 58.000 -0.532 0.000 0.954 121 F CB 2.040 40.632 39.000 -0.680 0.000 1.337 121 F HN 0.407 nan 8.300 nan 0.000 0.474 122 N N 1.052 119.722 118.700 -0.049 0.000 2.272 122 N HA 0.769 5.508 4.740 -0.001 0.000 0.305 122 N C -2.063 173.535 175.510 0.147 0.000 1.103 122 N CA -0.507 52.560 53.050 0.029 0.000 0.791 122 N CB 1.946 40.447 38.487 0.024 0.000 1.356 122 N HN 0.683 nan 8.380 nan 0.000 0.486 123 L N 2.308 123.658 121.223 0.212 0.000 2.482 123 L HA 0.634 4.973 4.340 -0.001 0.000 0.263 123 L C -1.651 175.314 176.870 0.158 0.000 0.957 123 L CA -0.752 54.215 54.840 0.212 0.000 0.836 123 L CB 1.798 44.043 42.059 0.310 0.000 1.324 123 L HN 0.302 nan 8.230 nan 0.000 0.406 124 V N 4.336 124.316 119.914 0.111 0.000 2.357 124 V HA 0.317 4.436 4.120 -0.001 0.000 0.284 124 V C -1.101 175.026 176.094 0.054 0.000 1.018 124 V CA -0.429 61.913 62.300 0.070 0.000 0.841 124 V CB 1.283 33.120 31.823 0.023 0.000 0.991 124 V HN 0.586 nan 8.190 nan 0.000 0.437 125 Y N 8.581 128.841 120.300 -0.067 0.000 2.342 125 Y HA 0.585 5.135 4.550 -0.001 0.000 0.338 125 Y C -2.338 173.408 175.900 -0.257 0.000 0.965 125 Y CA -2.648 55.353 58.100 -0.164 0.000 1.159 125 Y CB 2.193 40.527 38.460 -0.210 0.000 1.157 125 Y HN 0.443 nan 8.280 nan 0.000 0.486 126 P HA 0.229 nan 4.420 nan 0.000 0.293 126 P C -1.324 175.522 177.300 -0.757 0.000 1.300 126 P CA -0.007 62.701 63.100 -0.653 0.000 0.792 126 P CB 0.898 32.263 31.700 -0.558 0.000 0.925 127 F N 2.506 122.286 119.950 -0.283 0.000 2.450 127 F HA 0.407 4.933 4.527 -0.001 0.000 0.332 127 F C 0.276 175.886 175.800 -0.316 0.000 1.093 127 F CA -0.305 57.620 58.000 -0.125 0.000 1.003 127 F CB 1.211 40.210 39.000 -0.002 0.000 1.151 127 F HN 0.232 nan 8.300 nan 0.000 0.474 128 Y N 3.007 123.434 120.300 0.211 0.000 2.328 128 Y HA 0.476 5.025 4.550 -0.001 0.000 0.337 128 Y C -0.360 175.603 175.900 0.106 0.000 0.966 128 Y CA -0.821 57.345 58.100 0.109 0.000 1.136 128 Y CB 1.080 39.587 38.460 0.078 0.000 1.170 128 Y HN 0.300 nan 8.280 nan 0.000 0.470 129 L N 5.976 127.292 121.223 0.155 0.000 2.369 129 L HA 0.286 4.625 4.340 -0.001 0.000 0.279 129 L C -0.167 176.780 176.870 0.127 0.000 1.108 129 L CA -0.011 54.897 54.840 0.114 0.000 0.852 129 L CB -0.025 42.067 42.059 0.055 0.000 1.169 129 L HN 0.493 nan 8.230 nan 0.000 0.452 130 K N 1.716 122.191 120.400 0.124 0.000 2.395 130 K HA 0.344 4.663 4.320 -0.001 0.000 0.247 130 K C -0.560 176.089 176.600 0.081 0.000 0.973 130 K CA -0.889 55.459 56.287 0.102 0.000 0.828 130 K CB 1.814 34.377 32.500 0.106 0.000 1.272 130 K HN 0.185 nan 8.250 nan 0.000 0.439 131 E N 0.802 121.040 120.200 0.062 0.000 2.502 131 E HA 0.031 4.380 4.350 -0.001 0.000 0.261 131 E C 1.598 178.227 176.600 0.049 0.000 0.974 131 E CA 0.731 57.161 56.400 0.050 0.000 0.936 131 E CB 0.467 30.190 29.700 0.038 0.000 0.926 131 E HN 0.767 nan 8.360 nan 0.000 0.459 132 S N 0.922 116.647 115.700 0.042 0.000 2.359 132 S HA 0.102 4.572 4.470 -0.001 0.000 0.224 132 S C 1.134 175.750 174.600 0.027 0.000 1.035 132 S CA 1.544 59.764 58.200 0.032 0.000 1.018 132 S CB -0.049 63.162 63.200 0.018 0.000 0.876 132 S HN 0.875 nan 8.310 nan 0.000 0.448 133 A N 0.000 122.833 122.820 0.022 0.000 2.254 133 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 133 A CA 0.000 52.048 52.037 0.018 0.000 0.836 133 A CB 0.000 19.007 19.000 0.012 0.000 0.831 133 A HN 0.000 nan 8.150 nan 0.000 0.486