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 3i4n_1_F DATA FIRST_RESID 68 DATA SEQUENCE TLKEKAIPKD QRATTPYMTK YERARILGTR ALQISMNAPV FVDLEGETDP DATA SEQUENCE LRIAMKELAE KKIPLVIRRY LPDGSFEDWS VEELIVDL 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 68 T HA 0.000 nan 4.350 nan 0.000 0.228 68 T C 0.000 174.712 174.700 0.020 0.000 1.109 68 T CA 0.000 62.112 62.100 0.020 0.000 1.349 68 T CB 0.000 68.877 68.868 0.014 0.000 0.612 69 L N 2.560 123.796 121.223 0.022 0.000 2.536 69 L HA 0.346 4.686 4.340 -0.000 0.000 0.282 69 L C 1.341 178.224 176.870 0.022 0.000 1.174 69 L CA -0.128 54.721 54.840 0.016 0.000 0.989 69 L CB 0.268 42.334 42.059 0.012 0.000 1.311 69 L HN 0.213 nan 8.230 nan 0.000 0.455 70 K N 1.202 121.612 120.400 0.017 0.000 2.486 70 K HA -0.060 4.260 4.320 -0.000 0.000 0.194 70 K C 0.643 177.248 176.600 0.008 0.000 1.033 70 K CA 0.312 56.612 56.287 0.022 0.000 1.004 70 K CB 0.144 32.655 32.500 0.018 0.000 0.798 70 K HN 0.398 nan 8.250 nan 0.000 0.495 71 E N 1.768 121.964 120.200 -0.007 0.000 2.608 71 E HA -0.088 4.262 4.350 -0.000 0.000 0.213 71 E C -0.080 176.483 176.600 -0.061 0.000 1.356 71 E CA 0.321 56.703 56.400 -0.030 0.000 1.201 71 E CB -0.553 29.128 29.700 -0.032 0.000 1.210 71 E HN 0.036 nan 8.360 nan 0.000 0.456 72 K N -0.301 120.073 120.400 -0.044 0.000 2.265 72 K HA -0.275 4.045 4.320 -0.000 0.000 0.102 72 K C 0.501 176.941 176.600 -0.267 0.000 1.250 72 K CA 1.851 58.087 56.287 -0.086 0.000 0.615 72 K CB -1.234 31.218 32.500 -0.079 0.000 0.481 72 K HN 0.293 nan 8.250 nan 0.000 1.041 73 A N -1.122 121.373 122.820 -0.542 0.000 2.578 73 A HA 0.716 5.036 4.320 -0.000 0.000 0.255 73 A C -0.175 177.130 177.584 -0.464 0.000 1.251 73 A CA -0.573 50.987 52.037 -0.794 0.000 0.882 73 A CB 0.455 18.169 19.000 -2.143 0.000 1.416 73 A HN 0.400 nan 8.150 nan 0.000 0.462 74 I N 1.656 121.981 120.570 -0.409 0.000 2.938 74 I HA 0.226 4.396 4.170 -0.000 0.000 0.285 74 I C -1.785 174.216 176.117 -0.192 0.000 1.182 74 I CA -1.176 59.991 61.300 -0.222 0.000 1.388 74 I CB 0.587 38.501 38.000 -0.143 0.000 1.390 74 I HN 0.456 nan 8.210 nan 0.000 0.600 75 P HA 0.212 nan 4.420 nan 0.000 0.290 75 P C -0.483 176.737 177.300 -0.134 0.000 1.275 75 P CA -0.726 62.301 63.100 -0.121 0.000 0.841 75 P CB 1.155 32.797 31.700 -0.096 0.000 1.042 76 K N -0.101 120.208 120.400 -0.152 0.000 2.442 76 K HA -0.096 4.224 4.320 -0.000 0.000 0.200 76 K C 0.723 177.205 176.600 -0.196 0.000 1.045 76 K CA 0.925 57.081 56.287 -0.219 0.000 0.937 76 K CB -0.061 32.306 32.500 -0.222 0.000 0.757 76 K HN 0.507 nan 8.250 nan 0.000 0.474 77 D N 0.542 120.862 120.400 -0.134 0.000 2.225 77 D HA 0.058 4.698 4.640 -0.000 0.000 0.249 77 D C -0.077 176.172 176.300 -0.085 0.000 1.052 77 D CA 0.168 54.107 54.000 -0.102 0.000 0.909 77 D CB 0.992 41.745 40.800 -0.078 0.000 1.186 77 D HN 0.046 nan 8.370 nan 0.000 0.431 78 Q N -0.365 119.398 119.800 -0.062 0.000 2.466 78 Q HA -0.242 4.098 4.340 -0.000 0.000 0.248 78 Q C -0.225 175.760 176.000 -0.025 0.000 0.791 78 Q CA 0.468 56.249 55.803 -0.037 0.000 1.225 78 Q CB -1.069 27.645 28.738 -0.040 0.000 1.418 78 Q HN 0.309 nan 8.270 nan 0.000 0.662 79 R N 0.695 121.165 120.500 -0.050 0.000 2.486 79 R HA 0.153 4.493 4.340 -0.000 0.000 0.303 79 R C 0.965 177.328 176.300 0.105 0.000 0.958 79 R CA 1.124 57.212 56.100 -0.020 0.000 1.077 79 R CB 0.345 30.541 30.300 -0.173 0.000 0.921 79 R HN 0.365 nan 8.270 nan 0.000 0.406 80 A N 3.188 126.108 122.820 0.166 0.000 1.881 80 A HA 0.050 4.370 4.320 -0.000 0.000 0.210 80 A C 0.803 178.506 177.584 0.197 0.000 1.239 80 A CA 0.917 53.046 52.037 0.153 0.000 0.629 80 A CB -0.901 18.161 19.000 0.103 0.000 0.906 80 A HN 0.835 nan 8.150 nan 0.000 0.460 81 T N -0.869 113.826 114.554 0.234 0.000 2.670 81 T HA 0.095 4.445 4.350 -0.000 0.000 0.409 81 T C 0.512 175.242 174.700 0.049 0.000 1.060 81 T CA 0.657 62.824 62.100 0.112 0.000 1.104 81 T CB -0.743 68.126 68.868 0.001 0.000 1.128 81 T HN 0.256 nan 8.240 nan 0.000 0.526 82 T N 2.711 117.184 114.554 -0.134 0.000 2.869 82 T HA 0.343 4.693 4.350 -0.000 0.000 0.295 82 T C -1.522 172.958 174.700 -0.367 0.000 0.987 82 T CA -0.985 61.042 62.100 -0.122 0.000 1.109 82 T CB 1.163 69.993 68.868 -0.062 0.000 0.932 82 T HN 0.462 nan 8.240 nan 0.000 0.518 83 P HA 0.027 nan 4.420 nan 0.000 0.223 83 P C -0.375 176.690 177.300 -0.392 0.000 1.151 83 P CA 0.895 63.871 63.100 -0.207 0.000 0.787 83 P CB 0.109 31.645 31.700 -0.273 0.000 0.788 84 Y N -1.847 118.372 120.300 -0.134 0.000 2.480 84 Y HA 0.454 5.004 4.550 -0.000 0.000 0.323 84 Y C 0.996 176.800 175.900 -0.160 0.000 1.267 84 Y CA -1.316 56.726 58.100 -0.096 0.000 1.336 84 Y CB 0.330 38.757 38.460 -0.054 0.000 1.361 84 Y HN -0.297 nan 8.280 nan 0.000 0.518 85 M N 1.565 121.223 119.600 0.097 0.000 2.264 85 M HA 0.284 4.764 4.480 -0.000 0.000 0.352 85 M C -0.302 176.016 176.300 0.030 0.000 1.173 85 M CA -0.600 54.711 55.300 0.017 0.000 1.075 85 M CB 0.970 33.593 32.600 0.038 0.000 1.621 85 M HN 0.859 nan 8.290 nan 0.000 0.457 86 T N 1.252 115.820 114.554 0.025 0.000 2.897 86 T HA 0.274 4.624 4.350 -0.000 0.000 0.294 86 T C 1.014 175.748 174.700 0.057 0.000 1.004 86 T CA -0.680 61.467 62.100 0.079 0.000 1.106 86 T CB 0.897 69.862 68.868 0.163 0.000 0.949 86 T HN 0.877 nan 8.240 nan 0.000 0.520 87 K N 1.450 121.838 120.400 -0.020 0.000 2.228 87 K HA -0.242 4.078 4.320 -0.000 0.000 0.205 87 K C 1.192 177.623 176.600 -0.282 0.000 1.045 87 K CA 1.743 57.912 56.287 -0.197 0.000 0.931 87 K CB -0.759 31.542 32.500 -0.332 0.000 0.727 87 K HN 0.740 nan 8.250 nan 0.000 0.458 88 Y N 2.088 122.382 120.300 -0.011 0.000 2.220 88 Y HA -0.057 4.493 4.550 -0.000 0.000 0.291 88 Y C 2.306 178.204 175.900 -0.004 0.000 1.129 88 Y CA 1.154 59.249 58.100 -0.008 0.000 1.161 88 Y CB -0.242 38.213 38.460 -0.008 0.000 0.997 88 Y HN 0.149 nan 8.280 nan 0.000 0.522 89 E N 0.560 120.843 120.200 0.138 0.000 2.038 89 E HA -0.258 4.092 4.350 -0.000 0.000 0.195 89 E C 2.267 178.893 176.600 0.042 0.000 1.000 89 E CA 1.687 58.134 56.400 0.078 0.000 0.803 89 E CB -0.292 29.441 29.700 0.054 0.000 0.750 89 E HN 0.567 nan 8.360 nan 0.000 0.448 90 R N 1.299 121.809 120.500 0.018 0.000 2.073 90 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 90 R C 2.405 178.702 176.300 -0.005 0.000 1.134 90 R CA 1.396 57.499 56.100 0.006 0.000 0.952 90 R CB -0.659 29.636 30.300 -0.009 0.000 0.850 90 R HN 0.097 nan 8.270 nan 0.000 0.433 91 A N 1.729 124.531 122.820 -0.029 0.000 1.859 91 A HA -0.257 4.063 4.320 -0.000 0.000 0.217 91 A C 2.366 179.949 177.584 -0.001 0.000 1.198 91 A CA 2.031 54.047 52.037 -0.036 0.000 0.629 91 A CB -0.643 18.308 19.000 -0.081 0.000 0.830 91 A HN 0.416 nan 8.150 nan 0.000 0.446 92 R N 0.170 120.685 120.500 0.026 0.000 2.081 92 R HA -0.030 4.310 4.340 -0.000 0.000 0.235 92 R C 1.832 178.149 176.300 0.029 0.000 1.131 92 R CA 1.887 58.010 56.100 0.037 0.000 0.960 92 R CB -0.759 29.578 30.300 0.061 0.000 0.856 92 R HN 0.589 nan 8.270 nan 0.000 0.436 93 I N 0.181 120.769 120.570 0.030 0.000 2.113 93 I HA -0.300 3.870 4.170 -0.000 0.000 0.238 93 I C 2.172 178.300 176.117 0.017 0.000 1.070 93 I CA 1.389 62.706 61.300 0.030 0.000 1.332 93 I CB -0.420 37.601 38.000 0.036 0.000 1.044 93 I HN 0.151 nan 8.210 nan 0.000 0.402 94 L N 0.744 121.973 121.223 0.010 0.000 2.051 94 L HA -0.231 4.109 4.340 -0.000 0.000 0.214 94 L C 2.614 179.482 176.870 -0.004 0.000 1.076 94 L CA 1.934 56.775 54.840 0.000 0.000 0.758 94 L CB -1.162 40.894 42.059 -0.006 0.000 0.890 94 L HN 0.364 nan 8.230 nan 0.000 0.433 95 G N -1.367 107.432 108.800 -0.001 0.000 2.524 95 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.215 95 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.215 95 G C 1.470 176.369 174.900 -0.001 0.000 1.239 95 G CA 1.206 46.305 45.100 -0.002 0.000 0.798 95 G HN 0.289 nan 8.290 nan 0.000 0.557 96 T N 0.817 115.375 114.554 0.006 0.000 2.592 96 T HA -0.255 4.095 4.350 -0.000 0.000 0.267 96 T C 2.430 177.130 174.700 -0.000 0.000 1.060 96 T CA 1.980 64.084 62.100 0.008 0.000 1.167 96 T CB -0.244 68.635 68.868 0.018 0.000 0.863 96 T HN 0.219 nan 8.240 nan 0.000 0.431 97 R N 1.601 122.101 120.500 -0.001 0.000 2.105 97 R HA 0.020 4.360 4.340 -0.000 0.000 0.239 97 R C 2.351 178.629 176.300 -0.037 0.000 1.135 97 R CA 1.846 57.935 56.100 -0.017 0.000 0.967 97 R CB -1.181 29.111 30.300 -0.014 0.000 0.861 97 R HN 0.433 nan 8.270 nan 0.000 0.442 98 A N 0.904 123.707 122.820 -0.028 0.000 1.835 98 A HA -0.158 4.162 4.320 -0.000 0.000 0.215 98 A C 2.020 179.585 177.584 -0.030 0.000 1.199 98 A CA 1.608 53.626 52.037 -0.032 0.000 0.615 98 A CB -1.094 17.893 19.000 -0.022 0.000 0.838 98 A HN 0.372 nan 8.150 nan 0.000 0.444 99 L N 0.314 121.525 121.223 -0.020 0.000 2.054 99 L HA -0.317 4.023 4.340 -0.000 0.000 0.220 99 L C 2.300 179.157 176.870 -0.021 0.000 1.081 99 L CA 2.807 57.637 54.840 -0.016 0.000 0.780 99 L CB -1.395 40.659 42.059 -0.008 0.000 0.893 99 L HN 0.617 nan 8.230 nan 0.000 0.438 100 Q N -0.760 119.025 119.800 -0.025 0.000 2.083 100 Q HA -0.100 4.240 4.340 -0.000 0.000 0.198 100 Q C 2.315 178.283 176.000 -0.052 0.000 0.969 100 Q CA 1.727 57.511 55.803 -0.031 0.000 0.838 100 Q CB -0.159 28.562 28.738 -0.028 0.000 0.900 100 Q HN 0.619 nan 8.270 nan 0.000 0.436 101 I N 1.252 121.779 120.570 -0.072 0.000 2.361 101 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 101 I C 2.401 178.483 176.117 -0.059 0.000 1.133 101 I CA 1.304 62.550 61.300 -0.090 0.000 1.413 101 I CB -0.385 37.555 38.000 -0.099 0.000 1.073 101 I HN 0.205 nan 8.210 nan 0.000 0.424 102 S N 0.219 115.893 115.700 -0.042 0.000 2.496 102 S HA 0.036 4.506 4.470 -0.000 0.000 0.224 102 S C 1.818 176.404 174.600 -0.023 0.000 0.996 102 S CA 0.300 58.483 58.200 -0.030 0.000 0.927 102 S CB -0.086 63.100 63.200 -0.023 0.000 0.774 102 S HN 0.291 nan 8.310 nan 0.000 0.524 103 M N 1.636 121.221 119.600 -0.024 0.000 2.659 103 M HA 0.204 4.684 4.480 -0.000 0.000 0.243 103 M C 0.156 176.446 176.300 -0.016 0.000 1.111 103 M CA 0.375 55.666 55.300 -0.016 0.000 1.070 103 M CB -1.174 31.419 32.600 -0.012 0.000 1.525 103 M HN 0.370 nan 8.290 nan 0.000 0.517 104 N N -0.292 118.394 118.700 -0.025 0.000 2.926 104 N HA -0.104 4.636 4.740 -0.000 0.000 0.249 104 N C -0.042 175.452 175.510 -0.027 0.000 1.100 104 N CA 0.713 53.749 53.050 -0.024 0.000 0.777 104 N CB -1.084 37.396 38.487 -0.012 0.000 1.112 104 N HN 0.445 nan 8.380 nan 0.000 0.552 105 A N 0.587 123.381 122.820 -0.043 0.000 2.346 105 A HA 0.550 4.870 4.320 -0.000 0.000 0.255 105 A C -1.826 175.707 177.584 -0.085 0.000 1.113 105 A CA -0.429 51.579 52.037 -0.048 0.000 0.798 105 A CB -0.091 18.869 19.000 -0.066 0.000 1.073 105 A HN 0.038 nan 8.150 nan 0.000 0.502 106 P HA 0.400 nan 4.420 nan 0.000 0.274 106 P C -1.200 175.816 177.300 -0.472 0.000 1.231 106 P CA -0.228 62.819 63.100 -0.088 0.000 0.790 106 P CB 0.883 32.728 31.700 0.242 0.000 0.951 107 V N 3.484 123.206 119.914 -0.321 0.000 2.326 107 V HA 0.260 4.380 4.120 -0.000 0.000 0.281 107 V C 0.064 176.058 176.094 -0.167 0.000 1.015 107 V CA -0.241 61.819 62.300 -0.400 0.000 0.823 107 V CB 0.283 32.001 31.823 -0.175 0.000 1.009 107 V HN 0.478 nan 8.190 nan 0.000 0.436 108 F N 4.066 124.021 119.950 0.007 0.000 2.869 108 F HA 0.424 4.951 4.527 -0.000 0.000 0.298 108 F C 0.467 176.271 175.800 0.007 0.000 1.235 108 F CA -0.317 57.688 58.000 0.007 0.000 1.402 108 F CB -0.049 38.956 39.000 0.009 0.000 1.142 108 F HN 0.293 nan 8.300 nan 0.000 0.529 109 V N -1.679 118.300 119.914 0.108 0.000 3.065 109 V HA 0.265 4.385 4.120 -0.000 0.000 0.312 109 V C -0.984 175.137 176.094 0.044 0.000 1.412 109 V CA -1.075 61.264 62.300 0.066 0.000 1.039 109 V CB 2.339 34.180 31.823 0.030 0.000 1.077 109 V HN -0.144 nan 8.190 nan 0.000 0.473 110 D N 2.007 122.424 120.400 0.029 0.000 2.462 110 D HA 0.460 5.100 4.640 -0.000 0.000 0.249 110 D C -0.830 175.476 176.300 0.010 0.000 1.117 110 D CA -0.285 53.727 54.000 0.021 0.000 0.900 110 D CB 1.276 42.088 40.800 0.021 0.000 1.039 110 D HN 0.211 nan 8.370 nan 0.000 0.516 111 L N 1.592 122.816 121.223 0.002 0.000 2.601 111 L HA -0.052 4.288 4.340 -0.000 0.000 0.277 111 L C 1.246 178.116 176.870 -0.000 0.000 1.219 111 L CA 0.865 55.703 54.840 -0.005 0.000 0.915 111 L CB -0.072 41.981 42.059 -0.010 0.000 1.160 111 L HN 0.283 nan 8.230 nan 0.000 0.494 112 E N 1.927 122.126 120.200 -0.001 0.000 2.674 112 E HA 0.367 4.717 4.350 -0.000 0.000 0.240 112 E C 1.059 177.658 176.600 -0.002 0.000 1.213 112 E CA 0.519 56.919 56.400 0.001 0.000 1.357 112 E CB -0.147 29.554 29.700 0.002 0.000 1.467 112 E HN 0.851 nan 8.360 nan 0.000 0.448 113 G N 1.228 110.026 108.800 -0.003 0.000 2.304 113 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.252 113 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.252 113 G C 0.119 175.015 174.900 -0.007 0.000 1.014 113 G CA -0.064 45.034 45.100 -0.004 0.000 0.619 113 G HN 0.443 nan 8.290 nan 0.000 0.525 114 E N 1.779 121.974 120.200 -0.008 0.000 3.102 114 E HA 0.076 4.426 4.350 -0.000 0.000 0.235 114 E C 1.652 178.244 176.600 -0.014 0.000 0.995 114 E CA 1.247 57.640 56.400 -0.011 0.000 0.950 114 E CB 0.174 29.867 29.700 -0.012 0.000 0.905 114 E HN 0.787 nan 8.360 nan 0.000 0.553 115 T N -1.422 113.124 114.554 -0.013 0.000 3.044 115 T HA -0.033 4.317 4.350 -0.000 0.000 0.250 115 T C 0.499 175.189 174.700 -0.016 0.000 1.081 115 T CA -0.287 61.804 62.100 -0.014 0.000 1.040 115 T CB 0.472 69.334 68.868 -0.011 0.000 0.962 115 T HN 0.296 nan 8.240 nan 0.000 0.506 116 D N 2.460 122.850 120.400 -0.016 0.000 2.210 116 D HA 0.177 4.817 4.640 -0.000 0.000 0.249 116 D C -1.538 174.748 176.300 -0.023 0.000 1.062 116 D CA -2.120 51.870 54.000 -0.018 0.000 0.891 116 D CB 2.675 43.466 40.800 -0.015 0.000 1.186 116 D HN -0.026 nan 8.370 nan 0.000 0.432 117 P HA -0.132 nan 4.420 nan 0.000 0.213 117 P C 1.716 178.998 177.300 -0.031 0.000 1.169 117 P CA 0.238 63.318 63.100 -0.033 0.000 0.885 117 P CB 0.208 31.889 31.700 -0.033 0.000 0.779 118 L N -0.430 120.779 121.223 -0.024 0.000 2.551 118 L HA -0.066 4.274 4.340 -0.000 0.000 0.230 118 L C 2.329 179.187 176.870 -0.019 0.000 1.163 118 L CA 1.577 56.404 54.840 -0.020 0.000 0.826 118 L CB -1.493 40.556 42.059 -0.017 0.000 0.943 118 L HN -0.189 nan 8.230 nan 0.000 0.452 119 R N -0.615 119.874 120.500 -0.020 0.000 2.075 119 R HA 0.155 4.495 4.340 -0.000 0.000 0.220 119 R C 2.174 178.463 176.300 -0.019 0.000 1.118 119 R CA 1.311 57.401 56.100 -0.017 0.000 0.986 119 R CB -0.338 29.952 30.300 -0.016 0.000 0.884 119 R HN 0.397 nan 8.270 nan 0.000 0.439 120 I N 0.358 120.912 120.570 -0.027 0.000 2.142 120 I HA -0.257 3.913 4.170 -0.000 0.000 0.240 120 I C 2.265 178.361 176.117 -0.034 0.000 1.078 120 I CA 1.490 62.769 61.300 -0.034 0.000 1.343 120 I CB -0.534 37.435 38.000 -0.052 0.000 1.046 120 I HN 0.231 nan 8.210 nan 0.000 0.405 121 A N 0.776 123.574 122.820 -0.037 0.000 1.883 121 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 121 A C 2.407 179.983 177.584 -0.013 0.000 1.186 121 A CA 1.643 53.663 52.037 -0.029 0.000 0.624 121 A CB -0.644 18.340 19.000 -0.027 0.000 0.822 121 A HN 0.331 nan 8.150 nan 0.000 0.444 122 M N -0.808 118.785 119.600 -0.012 0.000 2.144 122 M HA -0.205 4.275 4.480 -0.000 0.000 0.260 122 M C 2.214 178.514 176.300 -0.000 0.000 1.067 122 M CA 2.179 57.475 55.300 -0.006 0.000 1.095 122 M CB -0.571 32.024 32.600 -0.008 0.000 1.365 122 M HN 0.607 nan 8.290 nan 0.000 0.406 123 K N 0.228 120.627 120.400 -0.003 0.000 2.067 123 K HA -0.090 4.230 4.320 -0.000 0.000 0.203 123 K C 1.645 178.253 176.600 0.013 0.000 1.048 123 K CA 0.830 57.120 56.287 0.004 0.000 0.954 123 K CB 0.056 32.556 32.500 0.001 0.000 0.737 123 K HN 0.285 nan 8.250 nan 0.000 0.444 124 E N 0.918 121.123 120.200 0.007 0.000 2.147 124 E HA -0.254 4.096 4.350 -0.000 0.000 0.199 124 E C 1.988 178.612 176.600 0.039 0.000 1.005 124 E CA 1.296 57.712 56.400 0.026 0.000 0.810 124 E CB -0.201 29.503 29.700 0.008 0.000 0.736 124 E HN 0.227 nan 8.360 nan 0.000 0.460 125 L N 0.362 121.601 121.223 0.028 0.000 2.201 125 L HA -0.092 4.248 4.340 -0.000 0.000 0.212 125 L C 2.092 178.982 176.870 0.034 0.000 1.105 125 L CA 1.484 56.344 54.840 0.033 0.000 0.775 125 L CB -0.104 41.968 42.059 0.023 0.000 0.913 125 L HN 0.029 nan 8.230 nan 0.000 0.440 126 A N -1.366 121.471 122.820 0.028 0.000 2.030 126 A HA 0.006 4.326 4.320 -0.000 0.000 0.215 126 A C 1.879 179.482 177.584 0.032 0.000 1.164 126 A CA 0.743 52.796 52.037 0.028 0.000 0.697 126 A CB -0.225 18.788 19.000 0.021 0.000 0.827 126 A HN 0.528 nan 8.150 nan 0.000 0.457 127 E N -0.178 120.044 120.200 0.037 0.000 2.444 127 E HA 0.130 4.480 4.350 -0.000 0.000 0.191 127 E C -0.468 176.160 176.600 0.048 0.000 1.041 127 E CA -0.346 56.078 56.400 0.040 0.000 0.883 127 E CB 0.011 29.736 29.700 0.043 0.000 1.024 127 E HN 0.404 nan 8.360 nan 0.000 0.470 128 K N 1.227 121.657 120.400 0.050 0.000 3.100 128 K HA -0.237 4.083 4.320 -0.000 0.000 0.261 128 K C -0.454 176.186 176.600 0.068 0.000 0.920 128 K CA 0.692 57.014 56.287 0.057 0.000 0.683 128 K CB -0.850 31.681 32.500 0.050 0.000 1.349 128 K HN 0.126 nan 8.250 nan 0.000 0.473 129 K N 0.832 121.284 120.400 0.087 0.000 3.147 129 K HA 0.287 4.607 4.320 -0.000 0.000 0.214 129 K C -0.196 176.520 176.600 0.193 0.000 1.221 129 K CA -0.109 56.253 56.287 0.124 0.000 1.117 129 K CB 0.389 32.972 32.500 0.138 0.000 1.278 129 K HN 0.185 nan 8.250 nan 0.000 0.479 130 I N 2.568 123.229 120.570 0.151 0.000 2.378 130 I HA 0.210 4.380 4.170 -0.000 0.000 0.291 130 I C -1.910 174.304 176.117 0.162 0.000 0.992 130 I CA -2.302 59.100 61.300 0.171 0.000 1.154 130 I CB 1.913 39.974 38.000 0.101 0.000 1.315 130 I HN 0.000 nan 8.210 nan 0.000 0.448 131 P HA 0.267 nan 4.420 nan 0.000 0.220 131 P C -0.657 176.707 177.300 0.106 0.000 1.793 131 P CA 0.124 63.302 63.100 0.129 0.000 0.917 131 P CB 0.033 31.810 31.700 0.128 0.000 1.755 132 L N 0.016 121.297 121.223 0.097 0.000 2.334 132 L HA 0.587 4.927 4.340 -0.000 0.000 0.270 132 L C 0.045 176.963 176.870 0.080 0.000 1.018 132 L CA -1.299 53.590 54.840 0.082 0.000 0.811 132 L CB 2.389 44.495 42.059 0.078 0.000 1.271 132 L HN -0.233 nan 8.230 nan 0.000 0.443 133 V N 2.810 122.768 119.914 0.075 0.000 2.483 133 V HA 0.369 4.489 4.120 -0.000 0.000 0.297 133 V C -0.018 176.129 176.094 0.089 0.000 1.027 133 V CA -0.366 61.985 62.300 0.085 0.000 0.855 133 V CB 2.069 33.931 31.823 0.065 0.000 0.995 133 V HN 0.505 nan 8.190 nan 0.000 0.424 134 I N 4.938 125.585 120.570 0.128 0.000 2.294 134 I HA 0.324 4.494 4.170 -0.000 0.000 0.295 134 I C 0.744 176.938 176.117 0.127 0.000 1.098 134 I CA -0.175 61.196 61.300 0.119 0.000 1.277 134 I CB 0.570 38.641 38.000 0.118 0.000 1.434 134 I HN 0.595 nan 8.210 nan 0.000 0.498 135 R N 7.507 128.037 120.500 0.050 0.000 2.272 135 R HA 0.242 4.582 4.340 -0.000 0.000 0.334 135 R C -0.319 175.948 176.300 -0.054 0.000 1.117 135 R CA -0.412 55.642 56.100 -0.077 0.000 0.966 135 R CB 0.281 30.413 30.300 -0.281 0.000 1.049 135 R HN 0.505 nan 8.270 nan 0.000 0.477 136 R N 3.517 124.037 120.500 0.035 0.000 2.390 136 R HA 0.129 4.469 4.340 -0.000 0.000 0.291 136 R C -0.879 175.415 176.300 -0.010 0.000 1.070 136 R CA -0.137 56.009 56.100 0.076 0.000 1.014 136 R CB 0.772 31.137 30.300 0.109 0.000 1.007 136 R HN 0.481 nan 8.270 nan 0.000 0.466 137 Y N 1.923 122.284 120.300 0.102 0.000 2.377 137 Y HA 0.339 4.889 4.550 -0.000 0.000 0.339 137 Y C 0.231 176.193 175.900 0.103 0.000 1.011 137 Y CA -0.645 57.533 58.100 0.130 0.000 1.093 137 Y CB 1.459 39.958 38.460 0.066 0.000 1.201 137 Y HN 0.277 nan 8.280 nan 0.000 0.455 138 L N 5.674 127.041 121.223 0.239 0.000 2.309 138 L HA 0.343 4.683 4.340 -0.000 0.000 0.282 138 L C -1.241 175.716 176.870 0.145 0.000 1.036 138 L CA -1.965 52.966 54.840 0.152 0.000 0.806 138 L CB 1.826 43.949 42.059 0.106 0.000 1.220 138 L HN 0.496 nan 8.230 nan 0.000 0.429 139 P HA -0.269 nan 4.420 nan 0.000 0.223 139 P C 0.333 177.677 177.300 0.073 0.000 1.153 139 P CA 1.752 64.895 63.100 0.071 0.000 0.853 139 P CB 0.017 31.745 31.700 0.047 0.000 0.777 140 D N -3.326 117.124 120.400 0.084 0.000 2.398 140 D HA 0.216 4.856 4.640 -0.000 0.000 0.210 140 D C 1.493 177.856 176.300 0.106 0.000 1.094 140 D CA 0.493 54.539 54.000 0.076 0.000 0.839 140 D CB -0.055 40.777 40.800 0.053 0.000 0.963 140 D HN 0.306 nan 8.370 nan 0.000 0.506 141 G N 0.217 109.120 108.800 0.171 0.000 2.352 141 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.204 141 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.204 141 G C 0.493 175.574 174.900 0.301 0.000 1.004 141 G CA 0.113 45.362 45.100 0.247 0.000 0.648 141 G HN 0.746 nan 8.290 nan 0.000 0.491 142 S N 0.599 116.393 115.700 0.157 0.000 2.600 142 S HA 0.776 5.246 4.470 -0.000 0.000 0.265 142 S C -0.081 174.560 174.600 0.068 0.000 1.325 142 S CA 0.531 58.746 58.200 0.025 0.000 1.002 142 S CB 1.246 64.415 63.200 -0.051 0.000 0.921 142 S HN 1.801 nan 8.310 nan 0.000 0.554 143 F N -2.312 117.571 119.950 -0.112 0.000 2.745 143 F HA 0.800 5.327 4.527 -0.000 0.000 0.316 143 F C -1.129 174.617 175.800 -0.090 0.000 1.155 143 F CA -1.232 56.657 58.000 -0.186 0.000 0.937 143 F CB 1.032 39.709 39.000 -0.539 0.000 1.361 143 F HN 0.562 nan 8.300 nan 0.000 0.472 144 E N 0.517 120.876 120.200 0.265 0.000 2.248 144 E HA 0.332 4.682 4.350 -0.000 0.000 0.267 144 E C -1.817 175.009 176.600 0.376 0.000 0.877 144 E CA -0.999 55.545 56.400 0.241 0.000 0.759 144 E CB 2.033 31.946 29.700 0.355 0.000 1.182 144 E HN 0.441 nan 8.360 nan 0.000 0.418 145 D N 1.958 122.478 120.400 0.199 0.000 2.233 145 D HA 0.279 4.919 4.640 -0.000 0.000 0.240 145 D C -1.174 175.149 176.300 0.038 0.000 1.074 145 D CA -0.167 53.944 54.000 0.186 0.000 0.838 145 D CB 0.689 41.564 40.800 0.125 0.000 1.124 145 D HN 0.231 nan 8.370 nan 0.000 0.475 146 W N 1.180 122.500 121.300 0.033 0.000 2.739 146 W HA 0.290 4.950 4.660 -0.000 0.000 0.331 146 W C 0.239 176.770 176.519 0.021 0.000 1.049 146 W CA -0.804 56.554 57.345 0.022 0.000 1.234 146 W CB 1.356 30.830 29.460 0.023 0.000 1.404 146 W HN 0.160 nan 8.180 nan 0.000 0.477 147 S N 1.157 116.979 115.700 0.205 0.000 2.541 147 S HA 0.361 4.831 4.470 -0.000 0.000 0.283 147 S C 0.876 175.567 174.600 0.152 0.000 1.196 147 S CA -0.450 57.831 58.200 0.134 0.000 1.062 147 S CB 1.227 64.465 63.200 0.063 0.000 1.009 147 S HN 0.620 nan 8.310 nan 0.000 0.502 148 V N 1.214 121.199 119.914 0.118 0.000 2.250 148 V HA -0.274 3.845 4.120 -0.000 0.000 0.253 148 V C 2.229 178.381 176.094 0.097 0.000 1.065 148 V CA 2.260 64.622 62.300 0.104 0.000 1.039 148 V CB -1.919 29.957 31.823 0.087 0.000 0.647 148 V HN 0.950 nan 8.190 nan 0.000 0.446 149 E N 0.539 120.786 120.200 0.079 0.000 2.045 149 E HA -0.290 4.060 4.350 -0.000 0.000 0.212 149 E C 2.122 178.768 176.600 0.076 0.000 1.039 149 E CA 2.305 58.743 56.400 0.064 0.000 0.860 149 E CB -0.395 29.331 29.700 0.043 0.000 0.776 149 E HN 0.801 nan 8.360 nan 0.000 0.467 150 E N 0.724 120.978 120.200 0.090 0.000 2.041 150 E HA -0.224 4.126 4.350 -0.000 0.000 0.227 150 E C 0.578 177.276 176.600 0.164 0.000 1.039 150 E CA 0.887 57.360 56.400 0.122 0.000 0.904 150 E CB -0.726 29.069 29.700 0.158 0.000 0.808 150 E HN 0.115 nan 8.360 nan 0.000 0.510 151 L N 2.000 123.380 121.223 0.261 0.000 2.742 151 L HA -0.174 4.166 4.340 -0.000 0.000 0.297 151 L C 0.728 177.639 176.870 0.069 0.000 1.238 151 L CA 0.402 55.334 54.840 0.153 0.000 0.895 151 L CB -0.540 41.582 42.059 0.106 0.000 1.166 151 L HN 0.172 nan 8.230 nan 0.000 0.494 152 I N 2.615 123.186 120.570 0.002 0.000 3.418 152 I HA 0.280 4.450 4.170 -0.000 0.000 0.279 152 I C 0.185 176.382 176.117 0.134 0.000 1.143 152 I CA -0.650 60.677 61.300 0.045 0.000 0.983 152 I CB 0.669 38.655 38.000 -0.022 0.000 1.558 152 I HN 0.243 nan 8.210 nan 0.000 0.766 153 V N 1.132 121.140 119.914 0.157 0.000 2.564 153 V HA 0.135 4.255 4.120 -0.000 0.000 0.259 153 V C -0.382 175.775 176.094 0.105 0.000 0.936 153 V CA -0.287 62.085 62.300 0.120 0.000 0.867 153 V CB 0.686 32.552 31.823 0.071 0.000 1.076 153 V HN 0.697 nan 8.190 nan 0.000 0.476 154 D N 1.892 122.360 120.400 0.113 0.000 2.368 154 D HA 0.264 4.904 4.640 -0.000 0.000 0.218 154 D C 0.665 176.949 176.300 -0.027 0.000 1.112 154 D CA 0.102 54.113 54.000 0.020 0.000 0.834 154 D CB 0.417 41.169 40.800 -0.082 0.000 0.953 154 D HN 0.467 nan 8.370 nan 0.000 0.505 155 L N 0.000 121.220 121.223 -0.004 0.000 2.949 155 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 155 L CA 0.000 54.824 54.840 -0.027 0.000 0.813 155 L CB 0.000 42.048 42.059 -0.017 0.000 0.961 155 L HN 0.000 nan 8.230 nan 0.000 0.502