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 1s5l_1_U DATA FIRST_RESID 30 DATA SEQUENCE AATASTEEEL VNVVDEKLGT AYGEKIDLNN TNIAAFIQYR GLYPTLAKLI DATA SEQUENCE VKNAPYESVE DVLNIPGLTE RQKQILRENL EHFTVTEVET ALVEGGDRYN DATA SEQUENCE NGLYK 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 30 A HA 0.000 nan 4.320 nan 0.000 0.244 30 A C 0.000 177.585 177.584 0.001 0.000 1.274 30 A CA 0.000 52.038 52.037 0.001 0.000 0.836 30 A CB 0.000 19.001 19.000 0.001 0.000 0.831 31 A N 0.333 123.154 122.820 0.002 0.000 2.486 31 A HA 1.019 5.339 4.320 -0.000 0.000 0.277 31 A C 0.089 177.674 177.584 0.002 0.000 1.282 31 A CA -0.028 52.010 52.037 0.002 0.000 0.784 31 A CB 1.083 20.084 19.000 0.002 0.000 1.350 31 A HN 1.586 nan 8.150 nan 0.000 0.454 32 T N -2.153 112.403 114.554 0.002 0.000 2.926 32 T HA 0.562 4.912 4.350 -0.000 0.000 0.289 32 T C 1.025 175.727 174.700 0.003 0.000 1.054 32 T CA 0.422 62.523 62.100 0.002 0.000 1.015 32 T CB 1.421 70.291 68.868 0.002 0.000 1.167 32 T HN 1.452 nan 8.240 nan 0.000 0.526 33 A N 1.214 124.035 122.820 0.003 0.000 1.968 33 A HA 0.119 4.439 4.320 -0.000 0.000 0.217 33 A C 2.585 180.172 177.584 0.003 0.000 1.169 33 A CA 2.022 54.061 52.037 0.003 0.000 0.638 33 A CB -1.194 17.808 19.000 0.003 0.000 0.812 33 A HN 0.792 nan 8.150 nan 0.000 0.446 34 S N -0.641 115.061 115.700 0.003 0.000 2.359 34 S HA -0.154 4.316 4.470 -0.000 0.000 0.224 34 S C 2.096 176.698 174.600 0.003 0.000 1.035 34 S CA 2.377 60.579 58.200 0.003 0.000 1.018 34 S CB -0.541 62.661 63.200 0.003 0.000 0.876 34 S HN 0.623 nan 8.310 nan 0.000 0.448 35 T N 2.201 116.757 114.554 0.003 0.000 2.639 35 T HA -0.060 4.290 4.350 -0.000 0.000 0.261 35 T C 1.696 176.398 174.700 0.003 0.000 1.053 35 T CA 1.534 63.636 62.100 0.003 0.000 1.158 35 T CB -0.617 68.253 68.868 0.003 0.000 0.863 35 T HN 0.537 nan 8.240 nan 0.000 0.413 36 E N 0.868 121.070 120.200 0.003 0.000 2.068 36 E HA -0.224 4.126 4.350 -0.000 0.000 0.207 36 E C 2.460 179.063 176.600 0.004 0.000 1.032 36 E CA 1.263 57.665 56.400 0.003 0.000 0.839 36 E CB -0.174 29.528 29.700 0.003 0.000 0.758 36 E HN 0.371 nan 8.360 nan 0.000 0.457 37 E N 0.859 121.061 120.200 0.004 0.000 2.058 37 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 37 E C 1.992 178.596 176.600 0.006 0.000 0.997 37 E CA 1.029 57.432 56.400 0.005 0.000 0.801 37 E CB -0.297 29.407 29.700 0.005 0.000 0.746 37 E HN 0.367 nan 8.360 nan 0.000 0.450 38 E N 0.332 120.535 120.200 0.005 0.000 2.097 38 E HA -0.185 4.165 4.350 -0.000 0.000 0.196 38 E C 2.315 178.918 176.600 0.006 0.000 1.000 38 E CA 0.979 57.382 56.400 0.006 0.000 0.804 38 E CB -0.143 29.560 29.700 0.005 0.000 0.740 38 E HN 0.192 nan 8.360 nan 0.000 0.454 39 L N 0.253 121.479 121.223 0.005 0.000 2.044 39 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 39 L C 1.876 178.750 176.870 0.006 0.000 1.075 39 L CA 0.373 55.216 54.840 0.005 0.000 0.747 39 L CB -0.068 41.993 42.059 0.004 0.000 0.903 39 L HN -0.033 nan 8.230 nan 0.000 0.435 40 V N 1.346 121.263 119.914 0.005 0.000 3.377 40 V HA -0.124 3.996 4.120 -0.000 0.000 0.290 40 V C 0.080 176.178 176.094 0.007 0.000 1.188 40 V CA 0.522 62.826 62.300 0.006 0.000 1.265 40 V CB -1.960 29.866 31.823 0.005 0.000 1.011 40 V HN 0.426 nan 8.190 nan 0.000 0.440 41 N N -0.211 118.494 118.700 0.008 0.000 2.346 41 N HA 0.369 5.109 4.740 -0.000 0.000 0.289 41 N C -1.235 174.282 175.510 0.012 0.000 1.027 41 N CA -0.426 52.630 53.050 0.010 0.000 0.864 41 N CB 2.263 40.757 38.487 0.011 0.000 1.370 41 N HN -0.100 nan 8.380 nan 0.000 0.481 42 V N 4.124 124.046 119.914 0.014 0.000 2.394 42 V HA 0.201 4.321 4.120 -0.000 0.000 0.282 42 V C 1.382 177.490 176.094 0.023 0.000 1.031 42 V CA -0.632 61.678 62.300 0.016 0.000 0.881 42 V CB 1.430 33.261 31.823 0.014 0.000 0.982 42 V HN 0.669 nan 8.190 nan 0.000 0.451 43 V N 3.454 123.382 119.914 0.024 0.000 2.287 43 V HA -0.217 3.903 4.120 -0.000 0.000 0.248 43 V C 1.909 178.033 176.094 0.050 0.000 1.053 43 V CA 2.350 64.668 62.300 0.031 0.000 1.027 43 V CB -0.410 31.429 31.823 0.026 0.000 0.646 43 V HN 0.954 nan 8.190 nan 0.000 0.447 44 D N -0.910 119.522 120.400 0.054 0.000 2.149 44 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 44 D C 2.177 178.517 176.300 0.067 0.000 0.972 44 D CA 0.942 54.989 54.000 0.078 0.000 0.835 44 D CB -0.125 40.705 40.800 0.050 0.000 0.966 44 D HN 0.411 nan 8.370 nan 0.000 0.476 45 E N 1.054 121.277 120.200 0.039 0.000 2.031 45 E HA -0.131 4.219 4.350 -0.000 0.000 0.193 45 E C 1.685 178.311 176.600 0.043 0.000 0.994 45 E CA 1.204 57.620 56.400 0.028 0.000 0.800 45 E CB -0.016 29.694 29.700 0.017 0.000 0.752 45 E HN 0.047 nan 8.360 nan 0.000 0.447 46 K N -0.378 120.050 120.400 0.045 0.000 2.360 46 K HA -0.024 4.296 4.320 -0.000 0.000 0.201 46 K C 1.748 178.389 176.600 0.069 0.000 1.046 46 K CA 0.504 56.819 56.287 0.047 0.000 0.945 46 K CB -0.051 32.469 32.500 0.034 0.000 0.750 46 K HN 0.211 nan 8.250 nan 0.000 0.464 47 L N -0.638 120.652 121.223 0.112 0.000 2.492 47 L HA 0.019 4.359 4.340 -0.000 0.000 0.223 47 L C 1.820 178.840 176.870 0.249 0.000 1.132 47 L CA 0.206 55.151 54.840 0.174 0.000 0.850 47 L CB -0.073 42.145 42.059 0.265 0.000 0.966 47 L HN 0.236 nan 8.230 nan 0.000 0.454 48 G N -0.812 108.082 108.800 0.158 0.000 2.736 48 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.206 48 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.206 48 G C 1.169 176.127 174.900 0.096 0.000 1.158 48 G CA 1.085 46.244 45.100 0.098 0.000 0.801 48 G HN 0.288 nan 8.290 nan 0.000 0.528 49 T N -0.353 114.267 114.554 0.111 0.000 3.056 49 T HA 0.315 4.665 4.350 -0.000 0.000 0.243 49 T C 2.588 177.341 174.700 0.089 0.000 0.995 49 T CA 0.658 62.806 62.100 0.080 0.000 1.091 49 T CB 0.213 69.115 68.868 0.055 0.000 0.990 49 T HN 0.272 nan 8.240 nan 0.000 0.464 50 A N -0.320 122.556 122.820 0.094 0.000 2.081 50 A HA 0.303 4.623 4.320 -0.000 0.000 0.214 50 A C 1.579 179.230 177.584 0.113 0.000 1.158 50 A CA 0.370 52.448 52.037 0.069 0.000 0.724 50 A CB -0.514 18.496 19.000 0.016 0.000 0.826 50 A HN 0.514 nan 8.150 nan 0.000 0.463 51 Y N -0.093 120.217 120.300 0.016 0.000 2.540 51 Y HA 0.073 4.623 4.550 -0.000 0.000 0.240 51 Y C 2.671 178.577 175.900 0.009 0.000 1.003 51 Y CA 0.634 58.739 58.100 0.009 0.000 1.018 51 Y CB -0.669 37.790 38.460 -0.001 0.000 1.043 51 Y HN 0.325 nan 8.280 nan 0.000 0.471 52 G N -0.092 108.822 108.800 0.190 0.000 3.625 52 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.224 52 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.224 52 G C 1.059 175.994 174.900 0.058 0.000 1.050 52 G CA 1.821 46.949 45.100 0.047 0.000 0.666 52 G HN 0.596 nan 8.290 nan 0.000 0.710 53 E N -0.961 119.294 120.200 0.091 0.000 2.389 53 E HA 0.131 4.481 4.350 -0.000 0.000 0.199 53 E C 0.661 177.323 176.600 0.104 0.000 0.978 53 E CA 0.372 56.820 56.400 0.081 0.000 0.912 53 E CB 0.454 30.200 29.700 0.075 0.000 0.907 53 E HN 0.381 nan 8.360 nan 0.000 0.494 54 K N 0.402 120.875 120.400 0.121 0.000 2.522 54 K HA 0.451 4.771 4.320 -0.000 0.000 0.275 54 K C -0.768 175.908 176.600 0.126 0.000 1.006 54 K CA -0.767 55.600 56.287 0.134 0.000 0.890 54 K CB 2.043 34.628 32.500 0.142 0.000 1.475 54 K HN -0.148 nan 8.250 nan 0.000 0.441 55 I N 1.545 122.170 120.570 0.093 0.000 2.496 55 I HA 0.018 4.188 4.170 -0.000 0.000 0.285 55 I C 0.113 176.291 176.117 0.101 0.000 1.080 55 I CA -0.144 61.194 61.300 0.064 0.000 1.404 55 I CB 0.436 38.429 38.000 -0.012 0.000 1.403 55 I HN 0.426 nan 8.210 nan 0.000 0.539 56 D N 6.470 126.913 120.400 0.071 0.000 2.312 56 D HA 0.144 4.784 4.640 -0.000 0.000 0.252 56 D C 0.809 177.133 176.300 0.040 0.000 1.150 56 D CA -0.101 53.895 54.000 -0.006 0.000 0.870 56 D CB 1.472 42.127 40.800 -0.241 0.000 1.153 56 D HN 0.459 nan 8.370 nan 0.000 0.457 57 L N 3.445 124.732 121.223 0.107 0.000 2.478 57 L HA -0.039 4.301 4.340 -0.000 0.000 0.223 57 L C 1.436 178.270 176.870 -0.060 0.000 1.140 57 L CA 0.348 55.275 54.840 0.145 0.000 0.842 57 L CB -0.100 42.106 42.059 0.245 0.000 0.953 57 L HN 0.336 nan 8.230 nan 0.000 0.452 58 N N -0.328 118.303 118.700 -0.115 0.000 2.368 58 N HA 0.011 4.751 4.740 -0.000 0.000 0.178 58 N C 0.946 176.381 175.510 -0.126 0.000 1.076 58 N CA 0.597 53.536 53.050 -0.185 0.000 0.889 58 N CB 0.302 38.689 38.487 -0.166 0.000 1.040 58 N HN 0.587 nan 8.380 nan 0.000 0.463 59 N N -0.466 118.173 118.700 -0.102 0.000 2.594 59 N HA 0.023 4.763 4.740 -0.000 0.000 0.237 59 N C -0.218 175.271 175.510 -0.035 0.000 1.057 59 N CA -0.006 53.003 53.050 -0.069 0.000 0.883 59 N CB -0.111 38.329 38.487 -0.079 0.000 1.538 59 N HN -0.224 nan 8.380 nan 0.000 0.451 60 T N 2.747 117.286 114.554 -0.026 0.000 2.939 60 T HA -0.063 4.287 4.350 -0.000 0.000 0.312 60 T C 0.363 175.004 174.700 -0.098 0.000 1.064 60 T CA 0.054 62.148 62.100 -0.010 0.000 1.136 60 T CB -0.026 68.836 68.868 -0.009 0.000 1.035 60 T HN 0.362 nan 8.240 nan 0.000 0.538 61 N N 2.371 121.039 118.700 -0.053 0.000 2.344 61 N HA 0.058 4.798 4.740 -0.000 0.000 0.236 61 N C 1.197 176.637 175.510 -0.117 0.000 1.279 61 N CA -0.810 52.221 53.050 -0.031 0.000 0.882 61 N CB 0.525 39.042 38.487 0.051 0.000 1.110 61 N HN 0.549 nan 8.380 nan 0.000 0.436 62 I N 0.539 121.094 120.570 -0.026 0.000 2.151 62 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 62 I C 2.501 178.648 176.117 0.049 0.000 1.080 62 I CA 1.605 62.895 61.300 -0.017 0.000 1.339 62 I CB -0.814 37.260 38.000 0.123 0.000 1.039 62 I HN 0.788 nan 8.210 nan 0.000 0.409 63 A N 0.813 123.740 122.820 0.179 0.000 2.298 63 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 63 A C 2.280 179.879 177.584 0.025 0.000 1.193 63 A CA 1.651 53.791 52.037 0.171 0.000 0.697 63 A CB -0.707 18.365 19.000 0.120 0.000 0.774 63 A HN 0.526 nan 8.150 nan 0.000 0.492 64 A N -1.742 121.005 122.820 -0.121 0.000 2.178 64 A HA 0.304 4.624 4.320 -0.000 0.000 0.211 64 A C 1.638 179.141 177.584 -0.134 0.000 1.157 64 A CA 0.385 52.309 52.037 -0.188 0.000 0.780 64 A CB -0.463 18.375 19.000 -0.271 0.000 0.828 64 A HN 0.556 nan 8.150 nan 0.000 0.476 65 F N -0.234 119.746 119.950 0.051 0.000 2.558 65 F HA 0.073 4.600 4.527 0.000 0.000 0.298 65 F C 1.775 177.621 175.800 0.076 0.000 1.119 65 F CA 0.181 58.226 58.000 0.076 0.000 1.451 65 F CB -0.045 39.049 39.000 0.157 0.000 1.091 65 F HN 0.146 nan 8.300 nan 0.000 0.563 66 I N 0.691 121.408 120.570 0.245 0.000 2.756 66 I HA -0.250 3.920 4.170 -0.000 0.000 0.262 66 I C 2.038 178.145 176.117 -0.017 0.000 1.225 66 I CA 0.976 62.350 61.300 0.123 0.000 1.472 66 I CB -0.576 37.437 38.000 0.022 0.000 1.094 66 I HN 0.317 nan 8.210 nan 0.000 0.454 67 Q N 0.373 120.068 119.800 -0.175 0.000 2.329 67 Q HA 0.026 4.366 4.340 -0.000 0.000 0.208 67 Q C -0.313 175.440 176.000 -0.411 0.000 0.934 67 Q CA 0.385 55.983 55.803 -0.340 0.000 0.951 67 Q CB -0.123 28.327 28.738 -0.481 0.000 1.017 67 Q HN 0.477 nan 8.270 nan 0.000 0.490 68 Y N -0.054 120.264 120.300 0.029 0.000 2.553 68 Y HA 0.444 4.994 4.550 -0.000 0.000 0.347 68 Y C -0.187 175.749 175.900 0.059 0.000 1.019 68 Y CA -1.764 56.347 58.100 0.020 0.000 1.032 68 Y CB 1.611 40.085 38.460 0.024 0.000 1.284 68 Y HN -0.098 nan 8.280 nan 0.000 0.466 69 R N 0.923 121.568 120.500 0.241 0.000 2.480 69 R HA 0.140 4.480 4.340 -0.000 0.000 0.303 69 R C 0.718 177.103 176.300 0.142 0.000 0.985 69 R CA 0.801 56.991 56.100 0.150 0.000 1.051 69 R CB -0.122 30.245 30.300 0.112 0.000 0.935 69 R HN 0.954 nan 8.270 nan 0.000 0.410 70 G N 3.123 111.996 108.800 0.123 0.000 2.396 70 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.288 70 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.288 70 G C 0.222 175.193 174.900 0.118 0.000 0.926 70 G CA 0.416 45.585 45.100 0.114 0.000 1.211 70 G HN 0.558 nan 8.290 nan 0.000 0.496 71 L N -0.900 120.416 121.223 0.155 0.000 2.717 71 L HA 0.396 4.736 4.340 -0.000 0.000 0.239 71 L C 1.997 178.911 176.870 0.073 0.000 1.086 71 L CA 0.664 55.565 54.840 0.101 0.000 0.897 71 L CB -0.362 41.795 42.059 0.163 0.000 1.214 71 L HN 0.423 nan 8.230 nan 0.000 0.508 72 Y N 1.799 122.146 120.300 0.080 0.000 2.194 72 Y HA -0.124 4.426 4.550 -0.000 0.000 0.239 72 Y C -0.613 175.341 175.900 0.090 0.000 1.040 72 Y CA 2.075 60.248 58.100 0.121 0.000 1.036 72 Y CB -1.713 36.828 38.460 0.135 0.000 0.992 72 Y HN 0.080 nan 8.280 nan 0.000 0.486 73 P HA -0.314 nan 4.420 nan 0.000 0.217 73 P C 1.401 178.597 177.300 -0.173 0.000 0.937 73 P CA 3.569 66.661 63.100 -0.014 0.000 1.028 73 P CB -0.424 31.412 31.700 0.227 0.000 0.735 74 T N -1.594 112.920 114.554 -0.066 0.000 2.976 74 T HA 0.105 4.455 4.350 -0.000 0.000 0.257 74 T C 1.797 176.445 174.700 -0.086 0.000 1.051 74 T CA 0.668 62.729 62.100 -0.066 0.000 1.141 74 T CB -0.623 68.230 68.868 -0.025 0.000 0.881 74 T HN -0.002 nan 8.240 nan 0.000 0.461 75 L N 0.994 122.156 121.223 -0.102 0.000 2.072 75 L HA 0.041 4.381 4.340 -0.000 0.000 0.205 75 L C 3.077 179.835 176.870 -0.188 0.000 1.079 75 L CA 0.999 55.760 54.840 -0.131 0.000 0.752 75 L CB -0.698 41.273 42.059 -0.148 0.000 0.906 75 L HN 0.223 nan 8.230 nan 0.000 0.436 76 A N 0.671 123.340 122.820 -0.251 0.000 1.883 76 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 76 A C 2.404 180.005 177.584 0.028 0.000 1.186 76 A CA 2.254 54.206 52.037 -0.142 0.000 0.624 76 A CB -0.585 18.435 19.000 0.032 0.000 0.822 76 A HN 0.377 nan 8.150 nan 0.000 0.444 77 K N -0.379 119.975 120.400 -0.077 0.000 2.074 77 K HA -0.160 4.160 4.320 -0.000 0.000 0.209 77 K C 1.894 178.496 176.600 0.003 0.000 1.048 77 K CA 1.848 58.107 56.287 -0.048 0.000 0.926 77 K CB -0.325 32.129 32.500 -0.078 0.000 0.713 77 K HN 0.497 nan 8.250 nan 0.000 0.444 78 L N 0.546 121.767 121.223 -0.002 0.000 2.095 78 L HA -0.075 4.265 4.340 -0.000 0.000 0.204 78 L C 2.456 179.379 176.870 0.089 0.000 1.080 78 L CA 0.683 55.538 54.840 0.026 0.000 0.759 78 L CB -0.264 41.794 42.059 -0.002 0.000 0.914 78 L HN 0.190 nan 8.230 nan 0.000 0.439 79 I N -0.634 119.994 120.570 0.097 0.000 2.264 79 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 79 I C 2.381 178.634 176.117 0.227 0.000 1.111 79 I CA 1.061 62.494 61.300 0.223 0.000 1.382 79 I CB -0.314 37.815 38.000 0.215 0.000 1.060 79 I HN 0.037 nan 8.210 nan 0.000 0.418 80 V N 0.556 120.584 119.914 0.189 0.000 2.427 80 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 80 V C 2.367 178.496 176.094 0.059 0.000 1.051 80 V CA 1.705 64.073 62.300 0.112 0.000 1.048 80 V CB -0.609 31.277 31.823 0.105 0.000 0.666 80 V HN 0.381 nan 8.190 nan 0.000 0.456 81 K N -0.148 120.295 120.400 0.073 0.000 2.418 81 K HA 0.013 4.333 4.320 -0.000 0.000 0.195 81 K C 1.431 178.083 176.600 0.086 0.000 1.035 81 K CA 0.474 56.794 56.287 0.056 0.000 1.003 81 K CB 0.058 32.579 32.500 0.035 0.000 0.793 81 K HN 0.411 nan 8.250 nan 0.000 0.494 82 N N 0.448 119.248 118.700 0.167 0.000 2.236 82 N HA 0.075 4.815 4.740 -0.000 0.000 0.196 82 N C -0.312 175.448 175.510 0.418 0.000 1.114 82 N CA 0.015 53.211 53.050 0.244 0.000 0.859 82 N CB 0.869 39.488 38.487 0.220 0.000 0.982 82 N HN 0.103 nan 8.380 nan 0.000 0.493 83 A N 2.419 125.318 122.820 0.132 0.000 2.386 83 A HA 0.343 4.663 4.320 -0.000 0.000 0.246 83 A C -1.771 175.808 177.584 -0.009 0.000 1.089 83 A CA -0.601 51.309 52.037 -0.211 0.000 0.790 83 A CB -0.254 18.523 19.000 -0.372 0.000 1.042 83 A HN 0.049 nan 8.150 nan 0.000 0.497 84 P HA 0.440 nan 4.420 nan 0.000 0.281 84 P C -1.384 176.025 177.300 0.181 0.000 1.264 84 P CA -0.129 62.890 63.100 -0.134 0.000 0.824 84 P CB 0.649 32.313 31.700 -0.060 0.000 1.092 85 Y N -1.038 119.271 120.300 0.015 0.000 2.509 85 Y HA 0.253 4.803 4.550 -0.000 0.000 0.341 85 Y C 1.703 177.606 175.900 0.006 0.000 1.038 85 Y CA -0.748 57.357 58.100 0.008 0.000 1.089 85 Y CB 2.647 41.114 38.460 0.011 0.000 1.241 85 Y HN 0.426 nan 8.280 nan 0.000 0.468 86 E N 0.767 121.065 120.200 0.163 0.000 2.415 86 E HA 0.047 4.397 4.350 -0.000 0.000 0.197 86 E C -0.366 176.276 176.600 0.070 0.000 1.007 86 E CA 0.196 56.647 56.400 0.085 0.000 0.890 86 E CB 0.592 30.323 29.700 0.051 0.000 0.891 86 E HN 0.381 nan 8.360 nan 0.000 0.496 87 S N -0.800 114.948 115.700 0.079 0.000 2.603 87 S HA 0.167 4.637 4.470 -0.000 0.000 0.274 87 S C 0.710 175.347 174.600 0.061 0.000 1.168 87 S CA -0.733 57.499 58.200 0.054 0.000 0.963 87 S CB 1.606 64.817 63.200 0.019 0.000 1.078 87 S HN 0.007 nan 8.310 nan 0.000 0.477 88 V N 4.929 124.887 119.914 0.073 0.000 2.357 88 V HA -0.256 3.864 4.120 -0.000 0.000 0.257 88 V C 2.211 178.289 176.094 -0.027 0.000 1.082 88 V CA 2.675 65.016 62.300 0.069 0.000 1.078 88 V CB -0.773 31.100 31.823 0.084 0.000 0.663 88 V HN 0.915 nan 8.190 nan 0.000 0.455 89 E N -0.491 119.683 120.200 -0.043 0.000 2.204 89 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 89 E C 1.704 178.230 176.600 -0.122 0.000 0.989 89 E CA 0.958 57.305 56.400 -0.088 0.000 0.824 89 E CB -0.260 29.402 29.700 -0.063 0.000 0.756 89 E HN 0.660 nan 8.360 nan 0.000 0.477 90 D N 0.862 121.190 120.400 -0.120 0.000 2.384 90 D HA -0.106 4.534 4.640 -0.000 0.000 0.222 90 D C 1.830 177.925 176.300 -0.341 0.000 0.976 90 D CA 0.468 54.350 54.000 -0.196 0.000 0.915 90 D CB 0.178 40.873 40.800 -0.175 0.000 0.896 90 D HN 0.076 nan 8.370 nan 0.000 0.523 91 V N 1.372 121.094 119.914 -0.319 0.000 2.332 91 V HA -0.253 3.867 4.120 -0.000 0.000 0.248 91 V C 2.660 178.598 176.094 -0.260 0.000 1.055 91 V CA 1.080 63.170 62.300 -0.350 0.000 1.038 91 V CB -0.507 31.180 31.823 -0.228 0.000 0.651 91 V HN 0.287 nan 8.190 nan 0.000 0.450 92 L N 0.708 121.809 121.223 -0.203 0.000 2.197 92 L HA -0.231 4.109 4.340 -0.000 0.000 0.215 92 L C 2.122 178.910 176.870 -0.136 0.000 1.095 92 L CA 1.461 56.211 54.840 -0.151 0.000 0.764 92 L CB -0.820 41.164 42.059 -0.124 0.000 0.897 92 L HN 0.496 nan 8.230 nan 0.000 0.436 93 N N 0.152 118.755 118.700 -0.162 0.000 2.467 93 N HA 0.103 4.843 4.740 -0.000 0.000 0.184 93 N C 0.774 176.206 175.510 -0.128 0.000 1.106 93 N CA 0.280 53.249 53.050 -0.135 0.000 0.892 93 N CB 0.110 38.514 38.487 -0.139 0.000 0.969 93 N HN 0.313 nan 8.380 nan 0.000 0.454 94 I N 3.437 123.916 120.570 -0.151 0.000 2.880 94 I HA -0.050 4.120 4.170 -0.000 0.000 0.296 94 I C -1.738 174.335 176.117 -0.074 0.000 1.220 94 I CA -0.816 60.418 61.300 -0.111 0.000 1.435 94 I CB 0.056 37.998 38.000 -0.098 0.000 1.339 94 I HN -0.116 nan 8.210 nan 0.000 0.583 95 P HA 0.137 nan 4.420 nan 0.000 0.276 95 P C 0.579 177.860 177.300 -0.032 0.000 1.244 95 P CA 0.053 63.129 63.100 -0.040 0.000 0.801 95 P CB 1.231 32.912 31.700 -0.031 0.000 1.006 96 G N 0.427 109.210 108.800 -0.028 0.000 2.189 96 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.267 96 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.267 96 G C 0.266 175.151 174.900 -0.026 0.000 0.975 96 G CA 0.118 45.204 45.100 -0.023 0.000 0.644 96 G HN 0.466 nan 8.290 nan 0.000 0.537 97 L N 1.241 122.444 121.223 -0.033 0.000 2.483 97 L HA 0.409 4.749 4.340 -0.000 0.000 0.277 97 L C 1.614 178.466 176.870 -0.030 0.000 1.248 97 L CA 0.731 55.549 54.840 -0.035 0.000 0.825 97 L CB 0.234 42.264 42.059 -0.048 0.000 1.096 97 L HN 0.450 nan 8.230 nan 0.000 0.512 98 T N -2.894 111.644 114.554 -0.027 0.000 2.936 98 T HA 0.249 4.599 4.350 -0.000 0.000 0.282 98 T C 0.785 175.471 174.700 -0.025 0.000 1.003 98 T CA -0.953 61.134 62.100 -0.022 0.000 1.005 98 T CB 1.739 70.597 68.868 -0.016 0.000 1.097 98 T HN 0.451 nan 8.240 nan 0.000 0.532 99 E N 0.755 120.943 120.200 -0.020 0.000 2.023 99 E HA -0.144 4.206 4.350 -0.000 0.000 0.196 99 E C 2.150 178.737 176.600 -0.021 0.000 1.003 99 E CA 1.265 57.652 56.400 -0.021 0.000 0.809 99 E CB -0.539 29.151 29.700 -0.016 0.000 0.755 99 E HN 0.679 nan 8.360 nan 0.000 0.449 100 R N 1.376 121.867 120.500 -0.015 0.000 2.091 100 R HA -0.135 4.205 4.340 -0.000 0.000 0.238 100 R C 2.252 178.542 176.300 -0.017 0.000 1.136 100 R CA 1.817 57.909 56.100 -0.012 0.000 0.959 100 R CB -0.584 29.713 30.300 -0.005 0.000 0.856 100 R HN 0.247 nan 8.270 nan 0.000 0.437 101 Q N 0.183 119.971 119.800 -0.020 0.000 2.082 101 Q HA -0.273 4.067 4.340 -0.000 0.000 0.211 101 Q C 2.048 178.024 176.000 -0.041 0.000 1.002 101 Q CA 2.586 58.372 55.803 -0.029 0.000 0.868 101 Q CB -0.201 28.516 28.738 -0.034 0.000 0.931 101 Q HN 0.393 nan 8.270 nan 0.000 0.414 102 K N 0.440 120.813 120.400 -0.046 0.000 2.009 102 K HA -0.236 4.084 4.320 -0.000 0.000 0.210 102 K C 2.180 178.750 176.600 -0.050 0.000 1.049 102 K CA 1.649 57.902 56.287 -0.058 0.000 0.929 102 K CB -0.219 32.249 32.500 -0.054 0.000 0.714 102 K HN 0.244 nan 8.250 nan 0.000 0.440 103 Q N 0.498 120.277 119.800 -0.034 0.000 2.118 103 Q HA -0.223 4.117 4.340 -0.000 0.000 0.211 103 Q C 2.120 178.108 176.000 -0.020 0.000 0.998 103 Q CA 1.926 57.714 55.803 -0.026 0.000 0.872 103 Q CB -0.325 28.404 28.738 -0.016 0.000 0.925 103 Q HN 0.413 nan 8.270 nan 0.000 0.414 104 I N -0.063 120.499 120.570 -0.013 0.000 2.353 104 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 104 I C 2.081 178.201 176.117 0.005 0.000 1.119 104 I CA 0.733 62.037 61.300 0.007 0.000 1.417 104 I CB -0.362 37.650 38.000 0.020 0.000 1.078 104 I HN 0.179 nan 8.210 nan 0.000 0.421 105 L N 0.621 121.821 121.223 -0.038 0.000 2.079 105 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 105 L C 2.867 179.677 176.870 -0.099 0.000 1.081 105 L CA 1.480 56.261 54.840 -0.097 0.000 0.752 105 L CB -0.625 41.333 42.059 -0.167 0.000 0.896 105 L HN 0.203 nan 8.230 nan 0.000 0.433 106 R N 0.173 120.627 120.500 -0.075 0.000 2.083 106 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 106 R C 2.203 178.476 176.300 -0.045 0.000 1.137 106 R CA 1.725 57.784 56.100 -0.067 0.000 0.951 106 R CB -0.344 29.924 30.300 -0.053 0.000 0.851 106 R HN 0.483 nan 8.270 nan 0.000 0.434 107 E N 0.184 120.371 120.200 -0.021 0.000 2.118 107 E HA -0.155 4.195 4.350 -0.000 0.000 0.195 107 E C 1.575 178.160 176.600 -0.024 0.000 0.992 107 E CA 0.938 57.327 56.400 -0.018 0.000 0.804 107 E CB -0.092 29.611 29.700 0.006 0.000 0.741 107 E HN 0.387 nan 8.360 nan 0.000 0.458 108 N N 0.597 119.339 118.700 0.070 0.000 2.415 108 N HA -0.047 4.693 4.740 -0.000 0.000 0.176 108 N C 1.838 177.588 175.510 0.400 0.000 1.042 108 N CA 0.127 53.313 53.050 0.228 0.000 0.902 108 N CB 0.005 38.752 38.487 0.434 0.000 0.986 108 N HN 0.046 nan 8.380 nan 0.000 0.447 109 L N 2.662 123.973 121.223 0.146 0.000 2.113 109 L HA -0.272 4.068 4.340 -0.000 0.000 0.221 109 L C 2.218 179.237 176.870 0.248 0.000 1.084 109 L CA 1.789 56.637 54.840 0.014 0.000 0.787 109 L CB -0.710 41.283 42.059 -0.111 0.000 0.893 109 L HN 0.292 nan 8.230 nan 0.000 0.440 110 E N -2.001 118.197 120.200 -0.005 0.000 2.331 110 E HA -0.252 4.098 4.350 -0.000 0.000 0.199 110 E C 1.337 177.841 176.600 -0.161 0.000 1.008 110 E CA 1.231 57.543 56.400 -0.147 0.000 0.843 110 E CB -0.095 29.409 29.700 -0.327 0.000 0.761 110 E HN 0.712 nan 8.360 nan 0.000 0.507 111 H N -1.284 117.863 119.070 0.129 0.000 2.575 111 H HA 0.121 4.677 4.556 -0.000 0.000 0.267 111 H C 0.055 175.363 175.328 -0.033 0.000 0.966 111 H CA 0.089 56.118 56.048 -0.031 0.000 1.165 111 H CB 0.008 29.566 29.762 -0.340 0.000 1.433 111 H HN 0.054 nan 8.280 nan 0.000 0.544 112 F N 0.879 120.947 119.950 0.196 0.000 2.362 112 F HA 0.455 4.982 4.527 -0.000 0.000 0.311 112 F C 0.899 176.778 175.800 0.131 0.000 1.161 112 F CA -0.177 57.939 58.000 0.194 0.000 1.085 112 F CB 0.965 40.069 39.000 0.174 0.000 1.311 112 F HN -0.265 nan 8.300 nan 0.000 0.524 113 T N -0.315 114.430 114.554 0.318 0.000 2.775 113 T HA 0.553 4.903 4.350 -0.000 0.000 0.320 113 T C -1.619 173.165 174.700 0.140 0.000 1.597 113 T CA -0.684 61.525 62.100 0.181 0.000 1.022 113 T CB 1.817 70.756 68.868 0.119 0.000 1.485 113 T HN 0.332 nan 8.240 nan 0.000 0.494 114 V N 1.131 121.096 119.914 0.084 0.000 2.962 114 V HA 0.935 5.055 4.120 -0.000 0.000 0.313 114 V C -0.504 175.590 176.094 0.000 0.000 1.099 114 V CA -0.561 61.767 62.300 0.047 0.000 0.971 114 V CB 2.377 34.244 31.823 0.073 0.000 1.028 114 V HN 1.093 nan 8.190 nan 0.000 0.430 115 T N 1.025 115.556 114.554 -0.037 0.000 2.840 115 T HA 0.292 4.642 4.350 -0.000 0.000 0.317 115 T C -1.064 173.601 174.700 -0.059 0.000 1.401 115 T CA -0.741 61.325 62.100 -0.056 0.000 1.028 115 T CB 1.950 70.753 68.868 -0.109 0.000 1.317 115 T HN 0.624 nan 8.240 nan 0.000 0.495 116 E N 1.347 121.521 120.200 -0.044 0.000 2.481 116 E HA 0.090 4.440 4.350 -0.000 0.000 0.263 116 E C 0.151 176.718 176.600 -0.054 0.000 0.992 116 E CA 0.128 56.506 56.400 -0.037 0.000 0.938 116 E CB 0.536 30.222 29.700 -0.023 0.000 0.933 116 E HN 0.371 nan 8.360 nan 0.000 0.453 117 V N 3.071 122.957 119.914 -0.047 0.000 2.694 117 V HA -0.127 3.993 4.120 -0.000 0.000 0.306 117 V C 0.691 176.761 176.094 -0.040 0.000 1.054 117 V CA 0.575 62.844 62.300 -0.052 0.000 1.161 117 V CB 0.676 32.475 31.823 -0.039 0.000 0.916 117 V HN 0.502 nan 8.190 nan 0.000 0.490 118 E N 3.314 123.488 120.200 -0.043 0.000 2.073 118 E HA 0.295 4.645 4.350 -0.000 0.000 0.269 118 E C 1.076 177.670 176.600 -0.010 0.000 0.917 118 E CA -0.069 56.318 56.400 -0.023 0.000 0.757 118 E CB 1.104 30.792 29.700 -0.020 0.000 1.111 118 E HN 0.766 nan 8.360 nan 0.000 0.410 119 T N 2.702 117.253 114.554 -0.005 0.000 2.668 119 T HA -0.364 3.986 4.350 -0.000 0.000 0.265 119 T C 1.547 176.250 174.700 0.004 0.000 1.041 119 T CA 2.199 64.299 62.100 -0.001 0.000 1.160 119 T CB -0.319 68.550 68.868 0.001 0.000 0.857 119 T HN 0.585 nan 8.240 nan 0.000 0.455 120 A N 1.664 124.490 122.820 0.010 0.000 1.830 120 A HA -0.055 4.265 4.320 -0.000 0.000 0.214 120 A C 2.310 179.905 177.584 0.018 0.000 1.218 120 A CA 1.840 53.886 52.037 0.016 0.000 0.628 120 A CB -1.221 17.792 19.000 0.023 0.000 0.860 120 A HN 0.500 nan 8.150 nan 0.000 0.454 121 L N -0.351 120.889 121.223 0.028 0.000 2.230 121 L HA -0.268 4.072 4.340 -0.000 0.000 0.217 121 L C 2.257 179.139 176.870 0.019 0.000 1.090 121 L CA 1.424 56.283 54.840 0.033 0.000 0.771 121 L CB -0.790 41.300 42.059 0.053 0.000 0.892 121 L HN 0.355 nan 8.230 nan 0.000 0.438 122 V N -2.136 117.782 119.914 0.007 0.000 2.685 122 V HA -0.034 4.086 4.120 -0.000 0.000 0.244 122 V C 1.541 177.638 176.094 0.004 0.000 1.054 122 V CA 0.839 63.139 62.300 -0.000 0.000 1.076 122 V CB -0.242 31.574 31.823 -0.012 0.000 0.725 122 V HN 0.276 nan 8.190 nan 0.000 0.467 123 E N 1.630 121.834 120.200 0.006 0.000 2.351 123 E HA 0.294 4.644 4.350 -0.000 0.000 0.236 123 E C 0.703 177.309 176.600 0.011 0.000 1.341 123 E CA 0.289 56.693 56.400 0.007 0.000 1.579 123 E CB 0.202 29.905 29.700 0.005 0.000 1.393 123 E HN 0.542 nan 8.360 nan 0.000 0.438 124 G N -0.200 108.609 108.800 0.015 0.000 4.101 124 G HA2 0.327 4.287 3.960 -0.000 0.000 0.262 124 G HA3 0.327 4.287 3.960 -0.000 0.000 0.262 124 G C 0.426 175.343 174.900 0.028 0.000 1.181 124 G CA -0.221 44.891 45.100 0.020 0.000 0.640 124 G HN 0.203 nan 8.290 nan 0.000 0.467 125 G N 2.459 111.273 108.800 0.024 0.000 2.137 125 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.241 125 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.241 125 G C 0.951 175.877 174.900 0.043 0.000 0.689 125 G CA 0.564 45.682 45.100 0.030 0.000 1.099 125 G HN 0.913 nan 8.290 nan 0.000 0.332 126 D N 1.570 121.986 120.400 0.028 0.000 2.263 126 D HA -0.200 4.440 4.640 -0.000 0.000 0.208 126 D C 2.170 178.502 176.300 0.052 0.000 0.971 126 D CA 1.297 55.316 54.000 0.032 0.000 0.867 126 D CB -0.162 40.644 40.800 0.011 0.000 0.929 126 D HN 0.761 nan 8.370 nan 0.000 0.492 127 R N -0.972 119.559 120.500 0.053 0.000 2.075 127 R HA -0.104 4.236 4.340 -0.000 0.000 0.226 127 R C 1.028 177.530 176.300 0.337 0.000 1.114 127 R CA 0.845 56.998 56.100 0.089 0.000 0.972 127 R CB -0.520 29.748 30.300 -0.053 0.000 0.869 127 R HN 0.158 nan 8.270 nan 0.000 0.437 128 Y N -0.011 120.302 120.300 0.021 0.000 2.499 128 Y HA 0.226 4.776 4.550 -0.000 0.000 0.253 128 Y C 1.295 177.204 175.900 0.015 0.000 1.105 128 Y CA -1.291 56.824 58.100 0.024 0.000 1.240 128 Y CB -0.073 38.405 38.460 0.031 0.000 1.289 128 Y HN 0.090 nan 8.280 nan 0.000 0.534 129 N N 0.816 119.610 118.700 0.157 0.000 2.104 129 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 129 N C 0.194 175.728 175.510 0.040 0.000 1.024 129 N CA 0.832 53.929 53.050 0.078 0.000 0.853 129 N CB -0.113 38.409 38.487 0.058 0.000 1.008 129 N HN 0.063 nan 8.380 nan 0.000 0.424 130 N N 1.422 120.147 118.700 0.042 0.000 2.418 130 N HA -0.004 4.736 4.740 -0.000 0.000 0.277 130 N C -0.086 175.414 175.510 -0.017 0.000 1.317 130 N CA 0.614 53.671 53.050 0.013 0.000 0.922 130 N CB 0.003 38.501 38.487 0.018 0.000 1.194 130 N HN 0.318 nan 8.380 nan 0.000 0.485 131 G N 3.134 111.919 108.800 -0.024 0.000 2.912 131 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.309 131 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.309 131 G C 0.743 175.608 174.900 -0.058 0.000 0.286 131 G CA -0.206 44.865 45.100 -0.048 0.000 1.199 131 G HN 0.640 nan 8.290 nan 0.000 0.193 132 L N 4.012 125.174 121.223 -0.102 0.000 2.505 132 L HA 0.077 4.417 4.340 -0.000 0.000 0.279 132 L C 1.579 178.400 176.870 -0.081 0.000 1.211 132 L CA -0.600 54.166 54.840 -0.122 0.000 1.059 132 L CB -0.773 41.186 42.059 -0.166 0.000 1.340 132 L HN 0.660 nan 8.230 nan 0.000 0.447 133 Y N 3.480 123.723 120.300 -0.095 0.000 2.133 133 Y HA -0.376 4.174 4.550 -0.000 0.000 0.279 133 Y C 1.738 177.599 175.900 -0.066 0.000 1.209 133 Y CA 2.339 60.394 58.100 -0.074 0.000 1.152 133 Y CB 0.030 38.448 38.460 -0.071 0.000 0.961 133 Y HN 0.739 nan 8.280 nan 0.000 0.512 134 K N 0.000 120.442 120.400 0.069 0.000 2.780 134 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 134 K CA 0.000 56.310 56.287 0.038 0.000 0.838 134 K CB 0.000 32.458 32.500 -0.071 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543