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 3bb9_1_E DATA FIRST_RESID 23 DATA SEQUENCE AFIGVDSAAG NVVKQFHAAL QXGNEAIVRQ SLAANVQIYE GGKVERSLTE DATA SEQUENCE YANHHXLADX AYLKGLTITP KEHQITITGD IAISTSISHA QGEYKGKSID DATA SEQUENCE SXTXETLVLI KQADGRWKIT HVHWS 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 0.000 177.425 177.584 -0.266 0.000 1.274 23 A CA 0.000 51.989 52.037 -0.081 0.000 0.836 23 A CB 0.000 18.926 19.000 -0.124 0.000 0.831 24 F N 0.347 120.312 119.950 0.025 0.000 2.496 24 F HA 0.762 5.289 4.527 0.000 0.000 0.341 24 F C -0.318 175.467 175.800 -0.025 0.000 1.134 24 F CA -0.714 57.295 58.000 0.016 0.000 0.968 24 F CB 1.646 40.661 39.000 0.025 0.000 1.205 24 F HN 0.013 nan 8.300 nan 0.000 0.436 25 I N 1.803 122.408 120.570 0.058 0.000 2.571 25 I HA 0.503 4.673 4.170 0.000 0.000 0.289 25 I C 0.515 176.592 176.117 -0.067 0.000 1.115 25 I CA -0.582 60.718 61.300 0.000 0.000 1.045 25 I CB 2.181 40.173 38.000 -0.014 0.000 1.238 25 I HN 0.720 nan 8.210 nan 0.000 0.424 26 G N 3.670 112.431 108.800 -0.064 0.000 2.155 26 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 26 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 26 G C 0.664 175.470 174.900 -0.157 0.000 0.983 26 G CA 0.573 45.611 45.100 -0.103 0.000 0.676 26 G HN 0.487 nan 8.290 nan 0.000 0.528 27 V N 0.146 119.965 119.914 -0.159 0.000 2.667 27 V HA 0.003 4.123 4.120 0.000 0.000 0.252 27 V C 1.463 177.492 176.094 -0.108 0.000 1.065 27 V CA 1.740 63.915 62.300 -0.207 0.000 1.083 27 V CB -0.080 31.647 31.823 -0.161 0.000 0.692 27 V HN 0.459 nan 8.190 nan 0.000 0.468 28 D N 1.229 121.588 120.400 -0.069 0.000 2.558 28 D HA 0.505 5.145 4.640 0.000 0.000 0.221 28 D C 0.269 176.539 176.300 -0.050 0.000 1.143 28 D CA 0.561 54.535 54.000 -0.044 0.000 1.010 28 D CB 0.366 41.150 40.800 -0.027 0.000 1.068 28 D HN 0.714 nan 8.370 nan 0.000 0.511 29 S N -1.102 114.557 115.700 -0.068 0.000 2.643 29 S HA 0.691 5.161 4.470 0.000 0.000 0.270 29 S C 1.271 175.825 174.600 -0.076 0.000 1.166 29 S CA -0.328 57.827 58.200 -0.074 0.000 0.815 29 S CB 1.423 64.546 63.200 -0.129 0.000 1.139 29 S HN 0.245 nan 8.310 nan 0.000 0.472 30 A N 0.859 123.654 122.820 -0.042 0.000 1.902 30 A HA 0.311 4.631 4.320 0.000 0.000 0.217 30 A C 2.275 179.768 177.584 -0.152 0.000 1.181 30 A CA 1.967 54.019 52.037 0.024 0.000 0.623 30 A CB -1.595 17.549 19.000 0.239 0.000 0.818 30 A HN 1.547 nan 8.150 nan 0.000 0.443 31 A N -0.519 121.953 122.820 -0.580 0.000 1.930 31 A HA 0.173 4.493 4.320 0.000 0.000 0.217 31 A C 2.383 179.756 177.584 -0.352 0.000 1.175 31 A CA 1.767 53.304 52.037 -0.833 0.000 0.627 31 A CB -1.302 16.873 19.000 -1.376 0.000 0.815 31 A HN 0.707 nan 8.150 nan 0.000 0.443 32 G N 0.079 108.721 108.800 -0.264 0.000 2.422 32 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 32 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 32 G C 1.360 176.223 174.900 -0.062 0.000 1.146 32 G CA 1.062 46.073 45.100 -0.148 0.000 0.769 32 G HN 0.523 nan 8.290 nan 0.000 0.547 33 N N 0.434 119.103 118.700 -0.052 0.000 2.166 33 N HA -0.094 4.646 4.740 0.000 0.000 0.186 33 N C 2.316 177.836 175.510 0.017 0.000 1.019 33 N CA 1.027 54.077 53.050 -0.002 0.000 0.856 33 N CB -0.478 38.019 38.487 0.015 0.000 0.993 33 N HN 0.209 nan 8.380 nan 0.000 0.426 34 V N 0.741 120.660 119.914 0.008 0.000 2.295 34 V HA -0.159 3.962 4.120 0.000 0.000 0.246 34 V C 2.427 178.542 176.094 0.033 0.000 1.049 34 V CA 1.099 63.421 62.300 0.035 0.000 1.024 34 V CB -0.522 31.329 31.823 0.048 0.000 0.648 34 V HN 0.054 nan 8.190 nan 0.000 0.447 35 V N -0.223 119.679 119.914 -0.020 0.000 2.287 35 V HA -0.317 3.803 4.120 0.000 0.000 0.248 35 V C 2.446 178.421 176.094 -0.199 0.000 1.053 35 V CA 2.196 64.450 62.300 -0.077 0.000 1.027 35 V CB -0.751 31.051 31.823 -0.035 0.000 0.646 35 V HN 0.525 nan 8.190 nan 0.000 0.447 36 K N -0.388 119.975 120.400 -0.061 0.000 2.032 36 K HA -0.244 4.077 4.320 0.000 0.000 0.209 36 K C 2.325 178.957 176.600 0.054 0.000 1.048 36 K CA 1.834 58.125 56.287 0.007 0.000 0.927 36 K CB -0.244 32.293 32.500 0.062 0.000 0.712 36 K HN 0.541 nan 8.250 nan 0.000 0.441 37 Q N -0.337 119.507 119.800 0.075 0.000 2.124 37 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 37 Q C 1.966 178.070 176.000 0.173 0.000 0.977 37 Q CA 1.478 57.346 55.803 0.108 0.000 0.850 37 Q CB -0.185 28.615 28.738 0.104 0.000 0.901 37 Q HN 0.263 nan 8.270 nan 0.000 0.429 38 F N 0.781 120.741 119.950 0.017 0.000 2.102 38 F HA -0.199 4.328 4.527 0.000 0.000 0.298 38 F C 1.823 177.722 175.800 0.166 0.000 1.105 38 F CA 1.835 59.878 58.000 0.072 0.000 1.239 38 F CB -0.483 38.539 39.000 0.037 0.000 0.991 38 F HN 0.127 nan 8.300 nan 0.000 0.474 39 H N -0.631 118.399 119.070 -0.067 0.000 2.319 39 H HA -0.106 4.450 4.556 0.000 0.000 0.299 39 H C 2.358 177.610 175.328 -0.126 0.000 1.092 39 H CA 0.802 56.741 56.048 -0.183 0.000 1.302 39 H CB -0.280 29.457 29.762 -0.042 0.000 1.373 39 H HN 0.389 nan 8.280 nan 0.000 0.497 40 A N 1.205 124.080 122.820 0.091 0.000 1.898 40 A HA -0.101 4.219 4.320 0.000 0.000 0.216 40 A C 2.580 180.178 177.584 0.022 0.000 1.181 40 A CA 1.278 53.344 52.037 0.049 0.000 0.620 40 A CB -0.917 18.118 19.000 0.059 0.000 0.819 40 A HN 0.463 nan 8.150 nan 0.000 0.442 41 A N -0.254 122.590 122.820 0.040 0.000 1.908 41 A HA -0.107 4.213 4.320 0.000 0.000 0.218 41 A C 2.210 179.800 177.584 0.009 0.000 1.181 41 A CA 1.609 53.676 52.037 0.049 0.000 0.627 41 A CB -0.624 18.448 19.000 0.120 0.000 0.818 41 A HN 0.478 nan 8.150 nan 0.000 0.445 42 L N -0.783 120.400 121.223 -0.067 0.000 2.027 42 L HA -0.155 4.185 4.340 0.000 0.000 0.206 42 L C 1.709 178.532 176.870 -0.078 0.000 1.074 42 L CA 0.835 55.617 54.840 -0.096 0.000 0.745 42 L CB -0.480 41.430 42.059 -0.247 0.000 0.898 42 L HN 0.544 nan 8.230 nan 0.000 0.433 46 N N 1.764 120.486 118.700 0.037 0.000 2.482 46 N HA 0.120 4.861 4.740 0.000 0.000 0.242 46 N C 1.053 176.605 175.510 0.070 0.000 1.100 46 N CA -0.074 53.005 53.050 0.049 0.000 0.946 46 N CB 1.239 39.756 38.487 0.050 0.000 1.227 46 N HN 0.516 nan 8.380 nan 0.000 0.508 47 E N 3.313 123.551 120.200 0.063 0.000 2.152 47 E HA -0.118 4.232 4.350 0.000 0.000 0.192 47 E C 1.320 177.972 176.600 0.087 0.000 0.983 47 E CA 0.809 57.254 56.400 0.075 0.000 0.818 47 E CB 0.149 29.880 29.700 0.052 0.000 0.758 47 E HN 0.664 nan 8.360 nan 0.000 0.467 48 A N 1.029 123.891 122.820 0.071 0.000 1.933 48 A HA -0.129 4.191 4.320 0.000 0.000 0.218 48 A C 2.098 179.734 177.584 0.085 0.000 1.175 48 A CA 1.154 53.233 52.037 0.068 0.000 0.628 48 A CB -0.449 18.582 19.000 0.052 0.000 0.814 48 A HN 0.339 nan 8.150 nan 0.000 0.444 49 I N -0.756 119.873 120.570 0.098 0.000 2.500 49 I HA -0.135 4.035 4.170 0.000 0.000 0.252 49 I C 2.242 178.462 176.117 0.172 0.000 1.142 49 I CA 0.490 61.860 61.300 0.117 0.000 1.451 49 I CB -0.157 37.908 38.000 0.108 0.000 1.093 49 I HN 0.125 nan 8.210 nan 0.000 0.430 50 V N 1.089 121.132 119.914 0.214 0.000 2.255 50 V HA -0.308 3.812 4.120 0.000 0.000 0.247 50 V C 2.586 178.813 176.094 0.221 0.000 1.051 50 V CA 1.951 64.448 62.300 0.328 0.000 1.018 50 V CB -0.758 31.276 31.823 0.353 0.000 0.641 50 V HN 0.378 nan 8.190 nan 0.000 0.445 51 R N -0.414 120.181 120.500 0.159 0.000 2.091 51 R HA -0.195 4.145 4.340 0.000 0.000 0.238 51 R C 2.463 178.807 176.300 0.075 0.000 1.136 51 R CA 1.803 57.968 56.100 0.109 0.000 0.959 51 R CB -0.521 29.831 30.300 0.087 0.000 0.856 51 R HN 0.477 nan 8.270 nan 0.000 0.437 52 Q N -0.292 119.555 119.800 0.078 0.000 2.291 52 Q HA -0.036 4.304 4.340 0.000 0.000 0.205 52 Q C 2.153 178.180 176.000 0.045 0.000 0.970 52 Q CA 1.424 57.262 55.803 0.058 0.000 0.876 52 Q CB 0.096 28.872 28.738 0.062 0.000 0.935 52 Q HN 0.452 nan 8.270 nan 0.000 0.455 53 S N -0.418 115.313 115.700 0.051 0.000 2.458 53 S HA 0.226 4.696 4.470 0.000 0.000 0.223 53 S C 0.658 175.180 174.600 -0.131 0.000 1.019 53 S CA 0.187 58.380 58.200 -0.013 0.000 0.937 53 S CB 0.157 63.381 63.200 0.040 0.000 0.788 53 S HN 0.378 nan 8.310 nan 0.000 0.511 54 L N 1.467 122.621 121.223 -0.115 0.000 2.325 54 L HA 0.617 4.957 4.340 0.000 0.000 0.278 54 L C 0.260 177.082 176.870 -0.080 0.000 1.023 54 L CA -0.968 53.772 54.840 -0.166 0.000 0.811 54 L CB 1.174 43.139 42.059 -0.156 0.000 1.249 54 L HN 0.072 nan 8.230 nan 0.000 0.431 55 A N 1.933 124.699 122.820 -0.089 0.000 2.406 55 A HA 0.446 4.766 4.320 0.000 0.000 0.243 55 A C 1.233 178.797 177.584 -0.034 0.000 1.082 55 A CA 0.474 52.480 52.037 -0.053 0.000 0.786 55 A CB 0.558 19.523 19.000 -0.057 0.000 1.029 55 A HN 0.969 nan 8.150 nan 0.000 0.495 56 A N 1.364 124.174 122.820 -0.017 0.000 1.940 56 A HA -0.164 4.156 4.320 0.000 0.000 0.219 56 A C 1.485 179.068 177.584 -0.001 0.000 1.176 56 A CA 1.793 53.829 52.037 -0.001 0.000 0.631 56 A CB -0.563 18.437 19.000 0.001 0.000 0.814 56 A HN 1.000 nan 8.150 nan 0.000 0.446 57 N N -0.155 118.537 118.700 -0.015 0.000 2.279 57 N HA 0.084 4.824 4.740 0.000 0.000 0.226 57 N C 0.019 175.510 175.510 -0.033 0.000 1.126 57 N CA -0.007 53.033 53.050 -0.015 0.000 0.846 57 N CB -0.188 38.288 38.487 -0.018 0.000 1.050 57 N HN 0.196 nan 8.380 nan 0.000 0.502 58 V N 1.002 120.884 119.914 -0.052 0.000 2.788 58 V HA -0.052 4.069 4.120 0.000 0.000 0.307 58 V C 0.141 176.179 176.094 -0.093 0.000 1.069 58 V CA 0.193 62.433 62.300 -0.101 0.000 1.173 58 V CB 0.792 32.514 31.823 -0.167 0.000 0.925 58 V HN 0.473 nan 8.190 nan 0.000 0.492 59 Q N 5.781 125.516 119.800 -0.109 0.000 2.293 59 Q HA 0.511 4.852 4.340 0.000 0.000 0.261 59 Q C -1.303 174.567 176.000 -0.217 0.000 0.960 59 Q CA -0.778 54.979 55.803 -0.076 0.000 0.882 59 Q CB 1.501 30.236 28.738 -0.005 0.000 1.275 59 Q HN 0.721 nan 8.270 nan 0.000 0.445 60 I N 4.325 124.803 120.570 -0.154 0.000 2.418 60 I HA 0.273 4.443 4.170 0.000 0.000 0.287 60 I C -1.171 174.974 176.117 0.047 0.000 1.008 60 I CA -0.740 60.401 61.300 -0.266 0.000 1.104 60 I CB 0.909 38.714 38.000 -0.324 0.000 1.264 60 I HN 0.648 nan 8.210 nan 0.000 0.438 61 Y N 4.306 124.426 120.300 -0.300 0.000 2.331 61 Y HA 0.557 5.108 4.550 0.000 0.000 0.338 61 Y C 0.370 176.230 175.900 -0.066 0.000 0.976 61 Y CA -1.125 56.835 58.100 -0.232 0.000 1.137 61 Y CB 1.298 39.447 38.460 -0.518 0.000 1.172 61 Y HN 0.556 nan 8.280 nan 0.000 0.478 62 E N 0.960 121.256 120.200 0.160 0.000 2.451 62 E HA 0.425 4.775 4.350 0.000 0.000 0.295 62 E C -0.003 176.657 176.600 0.100 0.000 0.966 62 E CA 0.061 56.605 56.400 0.239 0.000 0.808 62 E CB 1.131 31.098 29.700 0.445 0.000 1.242 62 E HN 0.727 nan 8.360 nan 0.000 0.412 63 G N 2.562 111.410 108.800 0.081 0.000 2.273 63 G HA2 -0.192 3.769 3.960 0.000 0.000 0.280 63 G HA3 -0.192 3.769 3.960 0.000 0.000 0.280 63 G C 0.925 175.811 174.900 -0.023 0.000 1.047 63 G CA 0.960 46.068 45.100 0.014 0.000 0.869 63 G HN 1.655 nan 8.290 nan 0.000 0.502 64 G N -1.736 107.038 108.800 -0.043 0.000 2.162 64 G HA2 -0.283 3.677 3.960 0.000 0.000 0.260 64 G HA3 -0.283 3.677 3.960 0.000 0.000 0.260 64 G C 0.304 175.134 174.900 -0.116 0.000 0.976 64 G CA 1.360 46.407 45.100 -0.089 0.000 0.655 64 G HN 1.066 nan 8.290 nan 0.000 0.533 65 K N -0.654 119.688 120.400 -0.097 0.000 2.318 65 K HA 0.733 5.053 4.320 0.000 0.000 0.249 65 K C -0.884 175.686 176.600 -0.050 0.000 0.942 65 K CA -0.837 55.405 56.287 -0.074 0.000 0.808 65 K CB 3.207 35.674 32.500 -0.055 0.000 1.189 65 K HN 0.280 nan 8.250 nan 0.000 0.428 66 V N 2.055 121.963 119.914 -0.011 0.000 2.540 66 V HA 0.353 4.473 4.120 0.000 0.000 0.302 66 V C -1.378 174.785 176.094 0.114 0.000 1.035 66 V CA -0.463 61.885 62.300 0.080 0.000 0.873 66 V CB 1.829 33.704 31.823 0.087 0.000 0.992 66 V HN 0.735 nan 8.190 nan 0.000 0.428 67 E N 4.179 124.472 120.200 0.154 0.000 2.202 67 E HA 0.587 4.937 4.350 0.000 0.000 0.272 67 E C 0.114 176.775 176.600 0.102 0.000 0.951 67 E CA -0.450 56.038 56.400 0.147 0.000 0.813 67 E CB 1.753 31.589 29.700 0.227 0.000 1.151 67 E HN 0.620 nan 8.360 nan 0.000 0.398 68 R N 0.541 121.093 120.500 0.086 0.000 2.476 68 R HA 0.230 4.570 4.340 0.000 0.000 0.276 68 R C -0.140 176.185 176.300 0.041 0.000 0.941 68 R CA 0.011 56.145 56.100 0.057 0.000 1.088 68 R CB 0.564 30.897 30.300 0.054 0.000 1.216 68 R HN 0.485 nan 8.270 nan 0.000 0.533 69 S N -0.976 114.759 115.700 0.058 0.000 2.596 69 S HA 0.191 4.661 4.470 0.000 0.000 0.270 69 S C 0.305 174.956 174.600 0.086 0.000 1.155 69 S CA -0.913 57.318 58.200 0.052 0.000 0.827 69 S CB 1.528 64.759 63.200 0.052 0.000 1.130 69 S HN -0.011 nan 8.310 nan 0.000 0.467 70 L N 1.881 123.148 121.223 0.073 0.000 2.012 70 L HA 0.025 4.366 4.340 0.000 0.000 0.210 70 L C 2.358 179.318 176.870 0.150 0.000 1.073 70 L CA 2.775 57.688 54.840 0.121 0.000 0.748 70 L CB -1.753 40.353 42.059 0.079 0.000 0.891 70 L HN 0.975 nan 8.230 nan 0.000 0.431 71 T N -0.276 114.338 114.554 0.100 0.000 2.665 71 T HA -0.228 4.122 4.350 0.000 0.000 0.268 71 T C 1.686 176.450 174.700 0.106 0.000 1.035 71 T CA 1.942 64.095 62.100 0.088 0.000 1.151 71 T CB -0.302 68.603 68.868 0.063 0.000 0.862 71 T HN 0.513 nan 8.240 nan 0.000 0.438 72 E N -0.182 120.092 120.200 0.122 0.000 2.051 72 E HA -0.152 4.198 4.350 0.000 0.000 0.192 72 E C 2.024 178.740 176.600 0.193 0.000 0.991 72 E CA 1.206 57.690 56.400 0.140 0.000 0.799 72 E CB -0.303 29.480 29.700 0.139 0.000 0.748 72 E HN 0.545 nan 8.360 nan 0.000 0.449 73 Y N 1.534 121.892 120.300 0.096 0.000 2.097 73 Y HA -0.251 4.299 4.550 0.000 0.000 0.282 73 Y C 2.280 178.256 175.900 0.127 0.000 1.152 73 Y CA 1.553 59.720 58.100 0.111 0.000 1.136 73 Y CB -0.652 37.839 38.460 0.052 0.000 0.975 73 Y HN -0.013 nan 8.280 nan 0.000 0.498 74 A N 0.351 123.166 122.820 -0.010 0.000 2.076 74 A HA -0.263 4.057 4.320 0.000 0.000 0.220 74 A C 2.251 179.813 177.584 -0.038 0.000 1.160 74 A CA 1.740 53.726 52.037 -0.086 0.000 0.653 74 A CB -1.145 17.877 19.000 0.036 0.000 0.801 74 A HN 0.749 nan 8.150 nan 0.000 0.455 75 N N -2.276 116.443 118.700 0.032 0.000 2.244 75 N HA -0.185 4.555 4.740 0.000 0.000 0.183 75 N C 1.429 177.003 175.510 0.107 0.000 1.016 75 N CA 1.747 54.835 53.050 0.063 0.000 0.866 75 N CB -0.064 38.475 38.487 0.088 0.000 0.980 75 N HN 0.863 nan 8.380 nan 0.000 0.430 76 H N -2.256 116.806 119.070 -0.014 0.000 1.874 76 H HA 0.058 4.615 4.556 0.000 0.000 0.163 76 H C 0.468 175.807 175.328 0.019 0.000 0.956 76 H CA -0.394 55.659 56.048 0.008 0.000 0.967 76 H CB 0.363 30.145 29.762 0.033 0.000 0.950 76 H HN 0.093 nan 8.280 nan 0.000 0.345 80 A N 0.175 123.073 122.820 0.131 0.000 1.898 80 A HA -0.056 4.264 4.320 0.000 0.000 0.216 80 A C 0.854 178.493 177.584 0.092 0.000 1.181 80 A CA 1.376 53.495 52.037 0.137 0.000 0.620 80 A CB -0.418 18.662 19.000 0.133 0.000 0.819 80 A HN 0.373 nan 8.150 nan 0.000 0.442 84 Y N 1.664 121.858 120.300 -0.177 0.000 2.181 84 Y HA 0.003 4.553 4.550 0.000 0.000 0.288 84 Y C 1.779 177.510 175.900 -0.281 0.000 1.146 84 Y CA 2.433 60.255 58.100 -0.465 0.000 1.164 84 Y CB -0.166 37.961 38.460 -0.555 0.000 0.982 84 Y HN 0.263 nan 8.280 nan 0.000 0.515 85 L N -0.282 120.842 121.223 -0.166 0.000 2.395 85 L HA -0.133 4.208 4.340 0.000 0.000 0.218 85 L C 2.586 179.345 176.870 -0.186 0.000 1.130 85 L CA 1.100 55.806 54.840 -0.223 0.000 0.826 85 L CB -0.591 41.393 42.059 -0.126 0.000 0.941 85 L HN -0.037 nan 8.230 nan 0.000 0.451 86 K N 0.632 120.961 120.400 -0.119 0.000 2.103 86 K HA -0.106 4.214 4.320 0.000 0.000 0.207 86 K C 1.710 178.258 176.600 -0.086 0.000 1.048 86 K CA 1.273 57.515 56.287 -0.074 0.000 0.930 86 K CB -0.706 31.780 32.500 -0.025 0.000 0.716 86 K HN 0.563 nan 8.250 nan 0.000 0.444 87 G N -0.300 108.432 108.800 -0.113 0.000 3.284 87 G HA2 0.279 4.239 3.960 0.000 0.000 0.236 87 G HA3 0.279 4.239 3.960 0.000 0.000 0.236 87 G C 0.194 175.002 174.900 -0.153 0.000 1.158 87 G CA -0.295 44.744 45.100 -0.102 0.000 0.774 87 G HN 0.374 nan 8.290 nan 0.000 0.545 88 L N 0.761 121.861 121.223 -0.205 0.000 2.319 88 L HA 0.561 4.901 4.340 0.000 0.000 0.267 88 L C 0.087 176.857 176.870 -0.167 0.000 1.011 88 L CA -0.953 53.754 54.840 -0.221 0.000 0.818 88 L CB 2.338 44.206 42.059 -0.318 0.000 1.316 88 L HN 0.036 nan 8.230 nan 0.000 0.432 89 T N -0.689 113.769 114.554 -0.161 0.000 2.823 89 T HA 0.663 5.013 4.350 0.000 0.000 0.279 89 T C -0.509 174.099 174.700 -0.153 0.000 0.998 89 T CA -0.667 61.353 62.100 -0.134 0.000 0.994 89 T CB 1.550 70.349 68.868 -0.115 0.000 0.960 89 T HN 0.200 nan 8.240 nan 0.000 0.448 90 I N 3.228 123.725 120.570 -0.123 0.000 2.382 90 I HA 0.325 4.495 4.170 0.000 0.000 0.286 90 I C 0.022 176.101 176.117 -0.064 0.000 1.002 90 I CA -0.606 60.625 61.300 -0.115 0.000 1.135 90 I CB 1.184 39.100 38.000 -0.140 0.000 1.288 90 I HN 0.777 nan 8.210 nan 0.000 0.448 91 T N 7.926 122.463 114.554 -0.028 0.000 2.788 91 T HA 0.364 4.714 4.350 0.000 0.000 0.296 91 T C -2.506 172.250 174.700 0.092 0.000 1.009 91 T CA -1.392 60.728 62.100 0.035 0.000 0.949 91 T CB 1.395 70.295 68.868 0.053 0.000 0.946 91 T HN 0.233 nan 8.240 nan 0.000 0.453 92 P HA 0.149 nan 4.420 nan 0.000 0.264 92 P C 0.547 178.052 177.300 0.342 0.000 1.193 92 P CA -0.191 63.047 63.100 0.231 0.000 0.763 92 P CB 0.770 32.692 31.700 0.369 0.000 0.810 93 K N 1.932 122.461 120.400 0.215 0.000 2.367 93 K HA 0.114 4.434 4.320 0.000 0.000 0.198 93 K C 0.620 177.175 176.600 -0.075 0.000 1.132 93 K CA 0.932 57.314 56.287 0.158 0.000 0.941 93 K CB 0.645 33.178 32.500 0.056 0.000 1.052 93 K HN 0.655 nan 8.250 nan 0.000 0.507 94 E N -0.635 119.352 120.200 -0.355 0.000 2.392 94 E HA 0.375 4.725 4.350 0.000 0.000 0.279 94 E C -1.404 174.855 176.600 -0.568 0.000 0.964 94 E CA -0.805 55.117 56.400 -0.796 0.000 0.777 94 E CB 2.083 31.551 29.700 -0.386 0.000 1.249 94 E HN 0.112 nan 8.360 nan 0.000 0.449 95 H N 0.904 119.502 119.070 -0.787 0.000 3.128 95 H HA 0.206 4.763 4.556 0.000 0.000 0.336 95 H C -1.683 173.549 175.328 -0.159 0.000 1.026 95 H CA -0.655 55.219 56.048 -0.289 0.000 1.376 95 H CB 1.834 31.571 29.762 -0.041 0.000 1.882 95 H HN 0.488 nan 8.280 nan 0.000 0.479 96 Q N 4.561 124.419 119.800 0.096 0.000 2.353 96 Q HA 0.490 4.831 4.340 0.000 0.000 0.268 96 Q C -0.873 175.104 176.000 -0.038 0.000 1.045 96 Q CA -0.498 55.286 55.803 -0.031 0.000 0.811 96 Q CB 2.949 31.674 28.738 -0.022 0.000 1.305 96 Q HN 0.484 nan 8.270 nan 0.000 0.447 97 I N 1.639 122.126 120.570 -0.137 0.000 2.406 97 I HA 0.468 4.639 4.170 0.000 0.000 0.290 97 I C -0.641 175.411 176.117 -0.108 0.000 0.999 97 I CA -0.637 60.585 61.300 -0.131 0.000 1.124 97 I CB 2.131 39.998 38.000 -0.222 0.000 1.289 97 I HN 0.483 nan 8.210 nan 0.000 0.441 98 T N 6.962 121.468 114.554 -0.080 0.000 2.792 98 T HA 0.589 4.939 4.350 0.000 0.000 0.280 98 T C -0.188 174.476 174.700 -0.061 0.000 0.990 98 T CA -0.341 61.725 62.100 -0.057 0.000 0.960 98 T CB 1.247 70.098 68.868 -0.028 0.000 0.939 98 T HN 0.264 nan 8.240 nan 0.000 0.439 99 I N 2.943 123.485 120.570 -0.046 0.000 2.354 99 I HA 0.360 4.530 4.170 0.000 0.000 0.292 99 I C 0.023 176.167 176.117 0.044 0.000 0.989 99 I CA -0.559 60.738 61.300 -0.005 0.000 1.188 99 I CB 1.648 39.647 38.000 -0.001 0.000 1.342 99 I HN 0.524 nan 8.210 nan 0.000 0.457 100 T N 5.060 119.659 114.554 0.075 0.000 2.991 100 T HA 0.516 4.866 4.350 0.000 0.000 0.347 100 T C 0.539 175.290 174.700 0.084 0.000 1.122 100 T CA 0.025 62.163 62.100 0.063 0.000 1.062 100 T CB 1.249 70.141 68.868 0.040 0.000 1.043 100 T HN 1.079 nan 8.240 nan 0.000 0.491 101 G N 3.898 112.747 108.800 0.081 0.000 2.591 101 G HA2 -0.265 3.695 3.960 0.000 0.000 0.298 101 G HA3 -0.265 3.695 3.960 0.000 0.000 0.298 101 G C 0.022 174.992 174.900 0.117 0.000 1.195 101 G CA 0.240 45.383 45.100 0.070 0.000 0.989 101 G HN 0.597 nan 8.290 nan 0.000 0.551 102 D N 1.240 121.676 120.400 0.059 0.000 2.460 102 D HA 0.364 5.004 4.640 0.000 0.000 0.229 102 D C 0.486 176.853 176.300 0.111 0.000 1.170 102 D CA 0.161 54.157 54.000 -0.008 0.000 0.827 102 D CB 0.162 40.877 40.800 -0.142 0.000 0.973 102 D HN 0.322 nan 8.370 nan 0.000 0.496 103 I N 1.026 121.737 120.570 0.235 0.000 2.433 103 I HA 0.570 4.740 4.170 0.000 0.000 0.292 103 I C 0.053 176.341 176.117 0.286 0.000 1.001 103 I CA -1.153 60.306 61.300 0.264 0.000 1.119 103 I CB 1.500 39.568 38.000 0.114 0.000 1.289 103 I HN -0.202 nan 8.210 nan 0.000 0.438 104 A N 7.347 130.308 122.820 0.236 0.000 2.365 104 A HA 0.863 5.183 4.320 0.000 0.000 0.318 104 A C -0.891 176.670 177.584 -0.037 0.000 1.091 104 A CA -0.502 51.494 52.037 -0.069 0.000 0.763 104 A CB 1.561 20.237 19.000 -0.540 0.000 1.248 104 A HN 0.487 nan 8.150 nan 0.000 0.442 105 I N 1.704 122.246 120.570 -0.047 0.000 2.418 105 I HA 0.405 4.575 4.170 0.000 0.000 0.287 105 I C 0.152 176.262 176.117 -0.012 0.000 1.008 105 I CA -0.137 61.155 61.300 -0.013 0.000 1.104 105 I CB 1.344 39.346 38.000 0.003 0.000 1.264 105 I HN 0.577 nan 8.210 nan 0.000 0.438 106 S N 5.109 120.824 115.700 0.025 0.000 2.456 106 S HA 0.719 5.189 4.470 0.000 0.000 0.316 106 S C -0.278 174.395 174.600 0.120 0.000 1.089 106 S CA -0.315 57.950 58.200 0.108 0.000 1.101 106 S CB 0.702 64.001 63.200 0.166 0.000 0.995 106 S HN 0.703 nan 8.310 nan 0.000 0.468 107 T N 1.645 116.286 114.554 0.145 0.000 2.847 107 T HA 0.728 5.078 4.350 0.000 0.000 0.291 107 T C -0.463 174.284 174.700 0.078 0.000 0.998 107 T CA -0.705 61.444 62.100 0.082 0.000 0.967 107 T CB 1.011 69.903 68.868 0.040 0.000 0.954 107 T HN 0.705 nan 8.240 nan 0.000 0.441 108 S N 2.863 118.559 115.700 -0.006 0.000 2.569 108 S HA 0.840 5.310 4.470 0.000 0.000 0.280 108 S C -0.971 173.588 174.600 -0.067 0.000 1.111 108 S CA -1.025 57.115 58.200 -0.099 0.000 0.887 108 S CB 1.273 64.267 63.200 -0.343 0.000 1.095 108 S HN 0.781 nan 8.310 nan 0.000 0.476 109 I N 1.619 122.139 120.570 -0.084 0.000 2.498 109 I HA 0.573 4.743 4.170 0.000 0.000 0.290 109 I C -0.437 175.655 176.117 -0.040 0.000 1.032 109 I CA -0.370 60.898 61.300 -0.054 0.000 1.073 109 I CB 2.337 40.307 38.000 -0.050 0.000 1.251 109 I HN 0.661 nan 8.210 nan 0.000 0.426 110 S N 2.734 118.420 115.700 -0.022 0.000 2.599 110 S HA 0.416 4.886 4.470 0.000 0.000 0.287 110 S C -1.134 173.510 174.600 0.073 0.000 1.105 110 S CA -0.635 57.572 58.200 0.011 0.000 0.899 110 S CB 1.907 65.073 63.200 -0.056 0.000 1.100 110 S HN 0.614 nan 8.310 nan 0.000 0.482 111 H N 0.896 119.949 119.070 -0.028 0.000 2.556 111 H HA 0.615 5.171 4.556 0.000 0.000 0.310 111 H C -0.529 174.775 175.328 -0.041 0.000 1.057 111 H CA -0.749 55.284 56.048 -0.025 0.000 1.264 111 H CB 0.535 30.292 29.762 -0.009 0.000 1.404 111 H HN 0.703 nan 8.280 nan 0.000 0.462 112 A N 5.325 128.116 122.820 -0.048 0.000 2.274 112 A HA 0.320 4.640 4.320 0.000 0.000 0.309 112 A C -0.601 176.812 177.584 -0.285 0.000 1.226 112 A CA -0.563 51.375 52.037 -0.166 0.000 0.853 112 A CB 0.776 19.731 19.000 -0.075 0.000 1.146 112 A HN 0.858 nan 8.150 nan 0.000 0.518 113 Q N 1.102 120.712 119.800 -0.316 0.000 2.305 113 Q HA 0.646 4.986 4.340 0.000 0.000 0.271 113 Q C 0.087 175.975 176.000 -0.187 0.000 1.046 113 Q CA -0.136 55.503 55.803 -0.274 0.000 0.798 113 Q CB 2.563 31.095 28.738 -0.343 0.000 1.286 113 Q HN 1.288 nan 8.270 nan 0.000 0.435 114 G N 0.836 109.555 108.800 -0.135 0.000 2.491 114 G HA2 0.224 4.184 3.960 0.000 0.000 0.183 114 G HA3 0.224 4.184 3.960 0.000 0.000 0.183 114 G C -1.604 173.251 174.900 -0.074 0.000 1.221 114 G CA -0.138 44.895 45.100 -0.110 0.000 0.996 114 G HN 0.579 nan 8.290 nan 0.000 0.474 115 E N -1.726 118.436 120.200 -0.064 0.000 2.393 115 E HA 0.734 5.085 4.350 0.000 0.000 0.273 115 E C -1.848 174.777 176.600 0.042 0.000 0.918 115 E CA -1.002 55.390 56.400 -0.014 0.000 0.773 115 E CB 2.785 32.476 29.700 -0.015 0.000 1.275 115 E HN 1.865 nan 8.360 nan 0.000 0.451 116 Y N 0.327 120.578 120.300 -0.082 0.000 2.390 116 Y HA 0.395 4.945 4.550 0.000 0.000 0.324 116 Y C -0.368 175.531 175.900 -0.001 0.000 1.151 116 Y CA -1.522 56.542 58.100 -0.058 0.000 1.053 116 Y CB 1.704 40.131 38.460 -0.055 0.000 1.277 116 Y HN 0.831 nan 8.280 nan 0.000 0.432 117 K N 4.543 124.598 120.400 -0.573 0.000 3.071 117 K HA -0.232 4.088 4.320 0.000 0.000 0.262 117 K C 0.944 177.432 176.600 -0.186 0.000 0.977 117 K CA 1.195 57.217 56.287 -0.441 0.000 0.721 117 K CB -1.545 30.628 32.500 -0.545 0.000 1.293 117 K HN 1.518 nan 8.250 nan 0.000 0.475 118 G N -2.079 106.653 108.800 -0.114 0.000 2.189 118 G HA2 -0.401 3.559 3.960 0.000 0.000 0.267 118 G HA3 -0.401 3.559 3.960 0.000 0.000 0.267 118 G C 0.136 175.017 174.900 -0.031 0.000 0.975 118 G CA 1.103 46.167 45.100 -0.060 0.000 0.644 118 G HN 0.766 nan 8.290 nan 0.000 0.537 119 K N 0.229 120.620 120.400 -0.015 0.000 2.138 119 K HA 0.859 5.180 4.320 0.000 0.000 0.263 119 K C 0.400 177.019 176.600 0.031 0.000 0.965 119 K CA 0.400 56.697 56.287 0.017 0.000 0.868 119 K CB 1.483 34.006 32.500 0.038 0.000 1.083 119 K HN 1.150 nan 8.250 nan 0.000 0.443 120 S N 1.085 116.799 115.700 0.022 0.000 2.549 120 S HA 0.537 5.007 4.470 0.000 0.000 0.279 120 S C -0.170 174.447 174.600 0.028 0.000 1.321 120 S CA -0.396 57.813 58.200 0.015 0.000 1.054 120 S CB -0.382 62.824 63.200 0.010 0.000 0.899 120 S HN 0.463 nan 8.310 nan 0.000 0.497 121 I N 3.781 124.356 120.570 0.008 0.000 2.433 121 I HA 0.403 4.573 4.170 0.000 0.000 0.292 121 I C -0.925 175.188 176.117 -0.006 0.000 1.001 121 I CA -0.413 60.894 61.300 0.012 0.000 1.119 121 I CB 1.947 39.940 38.000 -0.013 0.000 1.289 121 I HN 0.544 nan 8.210 nan 0.000 0.438 122 D N 5.016 125.439 120.400 0.037 0.000 2.351 122 D HA 0.371 5.012 4.640 0.000 0.000 0.235 122 D C -1.088 175.297 176.300 0.142 0.000 1.331 122 D CA -0.066 53.986 54.000 0.088 0.000 0.959 122 D CB 1.075 41.933 40.800 0.098 0.000 1.432 122 D HN 0.584 nan 8.370 nan 0.000 0.544 128 T N 4.740 119.326 114.554 0.053 0.000 2.786 128 T HA 0.541 4.892 4.350 0.000 0.000 0.283 128 T C -0.461 174.228 174.700 -0.019 0.000 0.992 128 T CA -0.455 61.666 62.100 0.034 0.000 0.954 128 T CB 0.432 69.329 68.868 0.050 0.000 0.934 128 T HN 0.285 nan 8.240 nan 0.000 0.440 129 L N 2.903 124.128 121.223 0.004 0.000 2.365 129 L HA 0.728 5.069 4.340 0.000 0.000 0.273 129 L C -0.598 176.267 176.870 -0.008 0.000 1.000 129 L CA -1.307 53.503 54.840 -0.049 0.000 0.819 129 L CB 2.048 44.086 42.059 -0.034 0.000 1.284 129 L HN 0.308 nan 8.230 nan 0.000 0.418 130 V N 3.927 123.836 119.914 -0.007 0.000 2.435 130 V HA 0.510 4.630 4.120 0.000 0.000 0.290 130 V C -0.250 175.848 176.094 0.006 0.000 1.030 130 V CA -0.449 61.861 62.300 0.016 0.000 0.881 130 V CB 1.758 33.600 31.823 0.032 0.000 0.983 130 V HN 0.430 nan 8.190 nan 0.000 0.445 131 L N 5.912 127.170 121.223 0.059 0.000 2.381 131 L HA 0.705 5.045 4.340 0.000 0.000 0.268 131 L C -0.384 176.672 176.870 0.309 0.000 0.997 131 L CA -0.408 54.525 54.840 0.156 0.000 0.818 131 L CB 1.964 44.118 42.059 0.159 0.000 1.310 131 L HN 0.672 nan 8.230 nan 0.000 0.416 132 I N -1.316 119.408 120.570 0.257 0.000 2.474 132 I HA 0.565 4.735 4.170 0.000 0.000 0.294 132 I C -0.464 175.591 176.117 -0.102 0.000 1.005 132 I CA -0.851 60.518 61.300 0.115 0.000 1.113 132 I CB 1.758 39.756 38.000 -0.002 0.000 1.289 132 I HN 0.526 nan 8.210 nan 0.000 0.436 133 K N 5.640 125.672 120.400 -0.612 0.000 2.273 133 K HA 0.271 4.591 4.320 0.000 0.000 0.287 133 K C -0.202 176.110 176.600 -0.479 0.000 1.089 133 K CA -0.281 55.380 56.287 -1.044 0.000 0.909 133 K CB 0.654 32.262 32.500 -1.488 0.000 1.123 133 K HN 0.707 nan 8.250 nan 0.000 0.473 134 Q N 1.562 121.156 119.800 -0.343 0.000 2.397 134 Q HA 0.149 4.489 4.340 0.000 0.000 0.193 134 Q C 1.309 177.201 176.000 -0.179 0.000 1.083 134 Q CA -0.028 55.655 55.803 -0.200 0.000 1.108 134 Q CB 0.395 29.051 28.738 -0.137 0.000 1.172 134 Q HN 0.747 nan 8.270 nan 0.000 0.617 135 A N 1.157 123.904 122.820 -0.121 0.000 2.024 135 A HA -0.194 4.127 4.320 0.000 0.000 0.220 135 A C 1.228 178.756 177.584 -0.093 0.000 1.164 135 A CA 1.944 53.923 52.037 -0.097 0.000 0.643 135 A CB -0.584 18.375 19.000 -0.069 0.000 0.806 135 A HN 0.818 nan 8.150 nan 0.000 0.451 136 D N -1.939 118.405 120.400 -0.094 0.000 2.328 136 D HA 0.261 4.901 4.640 0.000 0.000 0.226 136 D C 1.143 177.384 176.300 -0.099 0.000 1.066 136 D CA 0.727 54.680 54.000 -0.079 0.000 0.861 136 D CB -0.806 39.960 40.800 -0.057 0.000 0.912 136 D HN 0.715 nan 8.370 nan 0.000 0.521 137 G N 0.474 109.181 108.800 -0.155 0.000 2.168 137 G HA2 -0.349 3.611 3.960 0.000 0.000 0.263 137 G HA3 -0.349 3.611 3.960 0.000 0.000 0.263 137 G C 0.183 174.934 174.900 -0.249 0.000 0.977 137 G CA 0.077 45.054 45.100 -0.206 0.000 0.659 137 G HN 0.478 nan 8.290 nan 0.000 0.533 138 R N -1.093 119.286 120.500 -0.203 0.000 2.407 138 R HA 0.473 4.813 4.340 0.000 0.000 0.303 138 R C -0.399 175.797 176.300 -0.173 0.000 0.981 138 R CA -0.764 55.263 56.100 -0.122 0.000 0.905 138 R CB 0.848 31.131 30.300 -0.027 0.000 1.099 138 R HN 0.230 nan 8.270 nan 0.000 0.459 139 W N 2.554 123.840 121.300 -0.023 0.000 2.272 139 W HA 0.274 4.935 4.660 0.000 0.000 0.318 139 W C 0.467 176.958 176.519 -0.047 0.000 1.255 139 W CA -0.089 57.236 57.345 -0.033 0.000 1.200 139 W CB 0.756 30.198 29.460 -0.029 0.000 1.170 139 W HN 0.066 nan 8.180 nan 0.000 0.549 140 K N 3.624 124.132 120.400 0.180 0.000 2.464 140 K HA 0.439 4.759 4.320 0.000 0.000 0.253 140 K C -0.883 175.726 176.600 0.015 0.000 0.933 140 K CA -1.114 55.205 56.287 0.052 0.000 0.801 140 K CB 2.500 34.999 32.500 -0.001 0.000 1.271 140 K HN 0.381 nan 8.250 nan 0.000 0.430 141 I N 2.174 122.686 120.570 -0.096 0.000 2.471 141 I HA -0.018 4.152 4.170 0.000 0.000 0.286 141 I C 1.599 177.622 176.117 -0.156 0.000 1.079 141 I CA 0.309 61.507 61.300 -0.171 0.000 1.398 141 I CB 0.933 38.700 38.000 -0.388 0.000 1.403 141 I HN 0.754 nan 8.210 nan 0.000 0.530 142 T N 0.715 115.206 114.554 -0.105 0.000 2.990 142 T HA 0.116 4.466 4.350 0.000 0.000 0.250 142 T C 0.187 174.841 174.700 -0.077 0.000 1.041 142 T CA 0.068 62.117 62.100 -0.085 0.000 1.010 142 T CB -0.059 68.783 68.868 -0.043 0.000 1.003 142 T HN 0.643 nan 8.240 nan 0.000 0.499 143 H N -0.217 118.715 119.070 -0.231 0.000 3.029 143 H HA 0.651 5.208 4.556 0.000 0.000 0.358 143 H C -2.155 172.975 175.328 -0.329 0.000 1.129 143 H CA -0.669 55.202 56.048 -0.295 0.000 1.230 143 H CB 2.110 31.702 29.762 -0.283 0.000 1.827 143 H HN 0.044 nan 8.280 nan 0.000 0.530 144 V N 5.286 124.608 119.914 -0.986 0.000 2.577 144 V HA 0.259 4.379 4.120 0.000 0.000 0.303 144 V C -0.810 174.678 176.094 -1.010 0.000 1.042 144 V CA -0.587 61.149 62.300 -0.941 0.000 0.872 144 V CB 1.519 32.691 31.823 -1.085 0.000 0.998 144 V HN 0.922 nan 8.190 nan 0.000 0.423 145 H N 4.516 123.135 119.070 -0.751 0.000 2.646 145 H HA 0.450 5.006 4.556 0.000 0.000 0.328 145 H C -1.562 173.695 175.328 -0.119 0.000 0.998 145 H CA -0.648 55.212 56.048 -0.314 0.000 1.225 145 H CB 0.999 30.727 29.762 -0.056 0.000 1.457 145 H HN 0.563 nan 8.280 nan 0.000 0.505 146 W N 3.767 125.234 121.300 0.280 0.000 2.573 146 W HA 0.387 5.047 4.660 0.000 0.000 0.326 146 W C -0.342 176.268 176.519 0.152 0.000 1.049 146 W CA -0.738 56.692 57.345 0.142 0.000 1.220 146 W CB 1.772 31.289 29.460 0.095 0.000 1.373 146 W HN 0.647 nan 8.180 nan 0.000 0.507 147 S N 0.000 115.869 115.700 0.282 0.000 2.498 147 S HA 0.000 4.470 4.470 0.000 0.000 0.327 147 S CA 0.000 58.289 58.200 0.148 0.000 1.107 147 S CB 0.000 63.251 63.200 0.086 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517