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 2cg4_1_B DATA FIRST_RESID 4 DATA SEQUENCE YLIDNLDRGI LEALMGNART AYAELAKQFG VSPETIHVRV EKMKQAGIIT DATA SEQUENCE GARIDVSPKQ LGYDVGCFIG IILKSAKDYP SALAKLESLD EVTEAYYTTG DATA SEQUENCE HYSIFIKVMC RSIDALQHVL INKIQTIDEI QSTETLIVLQ NPIMRTIKP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 Y HA 0.000 nan 4.550 nan 0.000 0.201 4 Y C 0.000 175.893 175.900 -0.012 0.000 1.272 4 Y CA 0.000 58.095 58.100 -0.009 0.000 1.940 4 Y CB 0.000 38.455 38.460 -0.009 0.000 1.050 5 L N 5.907 126.948 121.223 -0.304 0.000 2.375 5 L HA 0.865 5.178 4.340 -0.044 0.000 0.271 5 L C 0.049 176.752 176.870 -0.279 0.000 1.107 5 L CA -0.519 54.200 54.840 -0.203 0.000 0.806 5 L CB 0.924 42.889 42.059 -0.156 0.000 1.146 5 L HN 0.765 nan 8.230 nan 0.000 0.447 6 I N -0.038 120.462 120.570 -0.117 0.000 2.530 6 I HA 0.853 4.997 4.170 -0.044 0.000 0.297 6 I C -0.436 175.635 176.117 -0.077 0.000 1.011 6 I CA -0.786 60.470 61.300 -0.074 0.000 1.107 6 I CB 2.008 40.017 38.000 0.014 0.000 1.285 6 I HN 0.848 nan 8.210 nan 0.000 0.436 7 D N 3.492 123.843 120.400 -0.081 0.000 2.564 7 D HA 0.269 4.883 4.640 -0.044 0.000 0.273 7 D C 0.249 176.495 176.300 -0.091 0.000 1.192 7 D CA -0.680 53.272 54.000 -0.081 0.000 1.080 7 D CB 0.302 41.051 40.800 -0.084 0.000 1.160 7 D HN 0.476 nan 8.370 nan 0.000 0.607 8 N N -0.904 117.737 118.700 -0.099 0.000 2.459 8 N HA -0.048 4.666 4.740 -0.044 0.000 0.181 8 N C 1.455 176.827 175.510 -0.230 0.000 1.046 8 N CA 0.165 53.140 53.050 -0.125 0.000 0.904 8 N CB -0.054 38.377 38.487 -0.092 0.000 0.964 8 N HN 0.361 nan 8.380 nan 0.000 0.444 9 L N 1.290 122.368 121.223 -0.241 0.000 2.072 9 L HA -0.035 4.279 4.340 -0.044 0.000 0.205 9 L C 1.554 178.241 176.870 -0.305 0.000 1.079 9 L CA 1.661 56.279 54.840 -0.370 0.000 0.752 9 L CB -0.371 41.547 42.059 -0.236 0.000 0.906 9 L HN -0.051 nan 8.230 nan 0.000 0.436 10 D N -0.342 119.961 120.400 -0.163 0.000 2.117 10 D HA -0.188 4.425 4.640 -0.044 0.000 0.197 10 D C 2.266 178.513 176.300 -0.089 0.000 0.987 10 D CA 1.255 55.201 54.000 -0.090 0.000 0.829 10 D CB 0.015 40.802 40.800 -0.022 0.000 0.961 10 D HN 0.370 nan 8.370 nan 0.000 0.460 11 R N 0.319 120.757 120.500 -0.103 0.000 2.066 11 R HA -0.037 4.277 4.340 -0.044 0.000 0.232 11 R C 2.504 178.753 176.300 -0.084 0.000 1.131 11 R CA 1.199 57.256 56.100 -0.071 0.000 0.955 11 R CB -0.552 29.713 30.300 -0.059 0.000 0.851 11 R HN 0.135 nan 8.270 nan 0.000 0.432 12 G N 1.138 109.808 108.800 -0.215 0.000 2.440 12 G HA2 -0.257 3.676 3.960 -0.044 0.000 0.218 12 G HA3 -0.257 3.676 3.960 -0.044 0.000 0.218 12 G C 1.432 176.337 174.900 0.009 0.000 1.154 12 G CA 0.823 45.786 45.100 -0.228 0.000 0.767 12 G HN 0.175 nan 8.290 nan 0.000 0.552 13 I N 0.238 120.751 120.570 -0.094 0.000 2.179 13 I HA -0.139 4.004 4.170 -0.044 0.000 0.242 13 I C 2.775 178.934 176.117 0.070 0.000 1.088 13 I CA 0.677 62.014 61.300 0.061 0.000 1.357 13 I CB -0.214 37.776 38.000 -0.017 0.000 1.051 13 I HN 0.137 nan 8.210 nan 0.000 0.409 14 L N 0.341 121.579 121.223 0.026 0.000 1.994 14 L HA -0.263 4.051 4.340 -0.044 0.000 0.208 14 L C 2.650 179.553 176.870 0.054 0.000 1.071 14 L CA 1.814 56.676 54.840 0.035 0.000 0.745 14 L CB -0.689 41.381 42.059 0.019 0.000 0.892 14 L HN 0.344 nan 8.230 nan 0.000 0.431 15 E N 0.247 120.483 120.200 0.059 0.000 2.097 15 E HA -0.279 4.045 4.350 -0.044 0.000 0.196 15 E C 2.112 178.763 176.600 0.086 0.000 1.000 15 E CA 1.482 57.924 56.400 0.070 0.000 0.804 15 E CB 0.006 29.753 29.700 0.079 0.000 0.740 15 E HN 0.471 nan 8.360 nan 0.000 0.454 16 A N 0.775 123.667 122.820 0.120 0.000 1.873 16 A HA -0.101 4.193 4.320 -0.044 0.000 0.215 16 A C 2.154 179.793 177.584 0.092 0.000 1.186 16 A CA 1.258 53.365 52.037 0.117 0.000 0.616 16 A CB -0.510 18.589 19.000 0.165 0.000 0.823 16 A HN 0.337 nan 8.150 nan 0.000 0.442 17 L N -1.192 120.088 121.223 0.095 0.000 2.554 17 L HA 0.101 4.414 4.340 -0.044 0.000 0.226 17 L C 2.352 179.257 176.870 0.059 0.000 1.137 17 L CA 0.207 55.097 54.840 0.084 0.000 0.863 17 L CB -0.250 41.870 42.059 0.101 0.000 0.985 17 L HN 0.393 nan 8.230 nan 0.000 0.451 18 M N -0.785 118.847 119.600 0.054 0.000 2.447 18 M HA 0.026 4.480 4.480 -0.044 0.000 0.264 18 M C 2.059 178.382 176.300 0.038 0.000 1.095 18 M CA 1.077 56.402 55.300 0.042 0.000 1.125 18 M CB -0.134 32.490 32.600 0.039 0.000 1.389 18 M HN 0.297 nan 8.290 nan 0.000 0.459 19 G N 0.118 108.944 108.800 0.042 0.000 2.441 19 G HA2 -0.064 3.870 3.960 -0.044 0.000 0.212 19 G HA3 -0.064 3.870 3.960 -0.044 0.000 0.212 19 G C 0.315 175.233 174.900 0.031 0.000 1.164 19 G CA 0.211 45.333 45.100 0.036 0.000 0.811 19 G HN 0.321 nan 8.290 nan 0.000 0.535 20 N N -0.718 118.004 118.700 0.036 0.000 2.549 20 N HA 0.414 5.128 4.740 -0.044 0.000 0.290 20 N C 0.716 176.247 175.510 0.035 0.000 1.122 20 N CA 0.032 53.099 53.050 0.029 0.000 0.885 20 N CB 1.637 40.138 38.487 0.024 0.000 1.455 20 N HN 0.004 nan 8.380 nan 0.000 0.521 21 A N 3.203 126.039 122.820 0.026 0.000 2.125 21 A HA -0.049 4.245 4.320 -0.044 0.000 0.219 21 A C 1.725 179.317 177.584 0.014 0.000 1.156 21 A CA 1.225 53.279 52.037 0.027 0.000 0.671 21 A CB -0.019 18.991 19.000 0.016 0.000 0.794 21 A HN 0.712 nan 8.150 nan 0.000 0.459 22 R N -1.052 119.450 120.500 0.004 0.000 2.365 22 R HA 0.069 4.383 4.340 -0.044 0.000 0.223 22 R C 0.828 177.116 176.300 -0.020 0.000 0.899 22 R CA 0.526 56.612 56.100 -0.022 0.000 1.059 22 R CB 0.191 30.480 30.300 -0.019 0.000 1.086 22 R HN 0.460 nan 8.270 nan 0.000 0.522 23 T N -0.108 114.453 114.554 0.012 0.000 2.937 23 T HA 0.156 4.480 4.350 -0.044 0.000 0.316 23 T C 0.179 174.897 174.700 0.029 0.000 1.079 23 T CA -0.334 61.781 62.100 0.025 0.000 1.131 23 T CB 0.896 69.793 68.868 0.048 0.000 1.000 23 T HN 0.196 nan 8.240 nan 0.000 0.549 24 A N 4.574 127.411 122.820 0.030 0.000 2.320 24 A HA 0.395 4.688 4.320 -0.044 0.000 0.287 24 A C 1.048 178.724 177.584 0.152 0.000 1.181 24 A CA -0.724 51.327 52.037 0.024 0.000 0.831 24 A CB -0.118 18.888 19.000 0.011 0.000 1.102 24 A HN 1.065 nan 8.150 nan 0.000 0.513 25 Y N 1.937 122.263 120.300 0.042 0.000 2.228 25 Y HA -0.365 4.158 4.550 -0.044 0.000 0.285 25 Y C 2.505 178.435 175.900 0.050 0.000 1.178 25 Y CA 0.961 59.097 58.100 0.060 0.000 1.202 25 Y CB -0.052 38.457 38.460 0.083 0.000 0.974 25 Y HN 0.792 nan 8.280 nan 0.000 0.527 26 A N -0.242 122.692 122.820 0.190 0.000 1.968 26 A HA -0.162 4.132 4.320 -0.044 0.000 0.217 26 A C 2.097 179.717 177.584 0.061 0.000 1.169 26 A CA 1.242 53.343 52.037 0.108 0.000 0.638 26 A CB -0.405 18.638 19.000 0.072 0.000 0.812 26 A HN 0.435 nan 8.150 nan 0.000 0.446 27 E N -0.018 120.211 120.200 0.049 0.000 2.107 27 E HA -0.093 4.231 4.350 -0.044 0.000 0.191 27 E C 1.867 178.439 176.600 -0.046 0.000 0.982 27 E CA 0.763 57.162 56.400 -0.002 0.000 0.809 27 E CB -0.111 29.584 29.700 -0.008 0.000 0.756 27 E HN 0.639 nan 8.360 nan 0.000 0.459 28 L N 0.429 121.652 121.223 0.000 0.000 2.093 28 L HA -0.127 4.186 4.340 -0.044 0.000 0.208 28 L C 2.660 179.523 176.870 -0.013 0.000 1.085 28 L CA 1.031 55.840 54.840 -0.052 0.000 0.755 28 L CB -0.425 41.723 42.059 0.148 0.000 0.904 28 L HN 0.113 nan 8.230 nan 0.000 0.435 29 A N 0.773 123.630 122.820 0.063 0.000 1.883 29 A HA -0.290 4.003 4.320 -0.044 0.000 0.217 29 A C 2.319 179.918 177.584 0.026 0.000 1.186 29 A CA 2.275 54.357 52.037 0.074 0.000 0.624 29 A CB -0.479 18.565 19.000 0.073 0.000 0.822 29 A HN 0.353 nan 8.150 nan 0.000 0.444 30 K N -0.109 120.283 120.400 -0.014 0.000 2.147 30 K HA -0.174 4.120 4.320 -0.044 0.000 0.205 30 K C 2.101 178.647 176.600 -0.090 0.000 1.049 30 K CA 2.017 58.283 56.287 -0.036 0.000 0.936 30 K CB -0.332 32.147 32.500 -0.034 0.000 0.722 30 K HN 0.565 nan 8.250 nan 0.000 0.446 31 Q N -0.927 118.748 119.800 -0.209 0.000 2.049 31 Q HA -0.030 4.283 4.340 -0.044 0.000 0.198 31 Q C 1.226 177.002 176.000 -0.373 0.000 0.971 31 Q CA 1.748 57.315 55.803 -0.394 0.000 0.833 31 Q CB -0.026 28.282 28.738 -0.716 0.000 0.896 31 Q HN 0.483 nan 8.270 nan 0.000 0.434 32 F N -1.286 118.671 119.950 0.013 0.000 2.749 32 F HA 0.324 4.825 4.527 -0.044 0.000 0.300 32 F C 1.065 176.870 175.800 0.007 0.000 1.103 32 F CA 0.107 58.112 58.000 0.009 0.000 1.342 32 F CB 1.000 40.004 39.000 0.005 0.000 1.098 32 F HN 0.183 nan 8.300 nan 0.000 0.586 33 G N 1.633 110.510 108.800 0.127 0.000 2.341 33 G HA2 -0.000 3.934 3.960 -0.044 0.000 0.278 33 G HA3 -0.000 3.934 3.960 -0.044 0.000 0.278 33 G C -0.558 174.394 174.900 0.087 0.000 1.111 33 G CA 0.030 45.179 45.100 0.082 0.000 0.982 33 G HN 0.671 nan 8.290 nan 0.000 0.502 34 V N -1.334 118.637 119.914 0.094 0.000 3.112 34 V HA 0.921 5.014 4.120 -0.044 0.000 0.310 34 V C 0.548 176.680 176.094 0.063 0.000 1.364 34 V CA -0.059 62.286 62.300 0.076 0.000 1.058 34 V CB 1.646 33.521 31.823 0.088 0.000 1.079 34 V HN 1.601 nan 8.190 nan 0.000 0.463 35 S N 0.482 116.213 115.700 0.051 0.000 2.513 35 S HA 0.483 4.926 4.470 -0.044 0.000 0.276 35 S C -1.634 172.998 174.600 0.053 0.000 1.254 35 S CA -0.631 57.596 58.200 0.045 0.000 1.053 35 S CB 1.163 64.383 63.200 0.033 0.000 0.958 35 S HN 0.581 nan 8.310 nan 0.000 0.491 36 P HA -0.136 nan 4.420 nan 0.000 0.220 36 P C 0.463 177.816 177.300 0.089 0.000 1.144 36 P CA 1.356 64.511 63.100 0.091 0.000 0.808 36 P CB 0.147 31.901 31.700 0.090 0.000 0.763 37 E N -2.286 117.948 120.200 0.057 0.000 2.307 37 E HA -0.046 4.277 4.350 -0.044 0.000 0.195 37 E C 1.956 178.584 176.600 0.046 0.000 0.975 37 E CA 1.116 57.544 56.400 0.047 0.000 0.878 37 E CB -0.829 28.881 29.700 0.017 0.000 0.845 37 E HN 0.317 nan 8.360 nan 0.000 0.488 38 T N -1.036 113.535 114.554 0.029 0.000 2.904 38 T HA -0.030 4.294 4.350 -0.044 0.000 0.267 38 T C 1.940 176.629 174.700 -0.018 0.000 1.059 38 T CA 0.626 62.735 62.100 0.015 0.000 1.137 38 T CB -0.221 68.656 68.868 0.015 0.000 0.879 38 T HN 0.029 nan 8.240 nan 0.000 0.467 39 I N 0.911 121.452 120.570 -0.048 0.000 2.252 39 I HA -0.090 4.054 4.170 -0.044 0.000 0.245 39 I C 2.681 178.578 176.117 -0.365 0.000 1.102 39 I CA 1.658 62.850 61.300 -0.179 0.000 1.385 39 I CB -0.437 37.457 38.000 -0.177 0.000 1.064 39 I HN 0.349 nan 8.210 nan 0.000 0.414 40 H N 0.194 119.038 119.070 -0.378 0.000 2.387 40 H HA -0.158 4.372 4.556 -0.044 0.000 0.299 40 H C 2.118 177.362 175.328 -0.139 0.000 1.099 40 H CA 1.957 57.835 56.048 -0.284 0.000 1.315 40 H CB 0.169 29.936 29.762 0.007 0.000 1.380 40 H HN 0.064 nan 8.280 nan 0.000 0.513 41 V N 0.671 120.627 119.914 0.070 0.000 2.346 41 V HA -0.162 3.932 4.120 -0.044 0.000 0.244 41 V C 2.507 178.594 176.094 -0.013 0.000 1.037 41 V CA 1.498 63.838 62.300 0.068 0.000 1.029 41 V CB -0.287 31.581 31.823 0.074 0.000 0.663 41 V HN 0.397 nan 8.190 nan 0.000 0.454 42 R N 0.241 120.720 120.500 -0.035 0.000 2.094 42 R HA -0.152 4.161 4.340 -0.044 0.000 0.239 42 R C 2.257 178.517 176.300 -0.066 0.000 1.137 42 R CA 1.452 57.534 56.100 -0.030 0.000 0.943 42 R CB -1.395 28.878 30.300 -0.044 0.000 0.850 42 R HN 0.431 nan 8.270 nan 0.000 0.433 43 V N 1.639 121.470 119.914 -0.138 0.000 2.380 43 V HA -0.203 3.890 4.120 -0.044 0.000 0.251 43 V C 2.514 178.532 176.094 -0.126 0.000 1.063 43 V CA 1.768 63.983 62.300 -0.141 0.000 1.055 43 V CB -0.397 31.300 31.823 -0.211 0.000 0.657 43 V HN 0.286 nan 8.190 nan 0.000 0.455 44 E N -0.101 120.016 120.200 -0.138 0.000 2.158 44 E HA -0.137 4.186 4.350 -0.044 0.000 0.191 44 E C 2.257 178.797 176.600 -0.101 0.000 0.982 44 E CA 0.878 57.213 56.400 -0.108 0.000 0.823 44 E CB 0.052 29.711 29.700 -0.069 0.000 0.766 44 E HN 0.585 nan 8.360 nan 0.000 0.468 45 K N -0.121 120.216 120.400 -0.105 0.000 2.007 45 K HA 0.004 4.298 4.320 -0.044 0.000 0.206 45 K C 2.293 178.671 176.600 -0.371 0.000 1.047 45 K CA 1.235 57.407 56.287 -0.192 0.000 0.937 45 K CB -0.116 32.337 32.500 -0.078 0.000 0.718 45 K HN 0.081 nan 8.250 nan 0.000 0.438 46 M N 0.932 120.368 119.600 -0.273 0.000 2.260 46 M HA -0.241 4.213 4.480 -0.044 0.000 0.261 46 M C 1.892 178.084 176.300 -0.180 0.000 1.066 46 M CA 1.621 56.780 55.300 -0.235 0.000 1.082 46 M CB -0.307 32.240 32.600 -0.087 0.000 1.388 46 M HN 0.096 nan 8.290 nan 0.000 0.419 47 K N 0.183 120.497 120.400 -0.143 0.000 2.001 47 K HA -0.160 4.134 4.320 -0.044 0.000 0.208 47 K C 2.515 179.046 176.600 -0.114 0.000 1.048 47 K CA 1.791 58.017 56.287 -0.103 0.000 0.932 47 K CB -0.419 32.036 32.500 -0.075 0.000 0.715 47 K HN 0.454 nan 8.250 nan 0.000 0.437 48 Q N 0.725 120.443 119.800 -0.138 0.000 2.224 48 Q HA 0.006 4.320 4.340 -0.044 0.000 0.203 48 Q C 1.994 177.896 176.000 -0.164 0.000 0.970 48 Q CA 1.582 57.309 55.803 -0.126 0.000 0.865 48 Q CB -0.705 27.968 28.738 -0.107 0.000 0.922 48 Q HN 0.468 nan 8.270 nan 0.000 0.445 49 A N -0.655 121.998 122.820 -0.277 0.000 2.015 49 A HA 0.375 4.669 4.320 -0.044 0.000 0.219 49 A C 2.312 179.818 177.584 -0.131 0.000 1.163 49 A CA 1.591 53.459 52.037 -0.281 0.000 0.646 49 A CB -0.479 18.193 19.000 -0.546 0.000 0.806 49 A HN 1.776 nan 8.150 nan 0.000 0.448 50 G N -1.702 107.033 108.800 -0.109 0.000 2.157 50 G HA2 -0.272 3.662 3.960 -0.044 0.000 0.248 50 G HA3 -0.272 3.662 3.960 -0.044 0.000 0.248 50 G C 0.761 175.637 174.900 -0.041 0.000 0.979 50 G CA 0.515 45.581 45.100 -0.057 0.000 0.650 50 G HN 0.416 nan 8.290 nan 0.000 0.529 51 I N 0.470 121.007 120.570 -0.055 0.000 2.233 51 I HA 0.170 4.313 4.170 -0.044 0.000 0.243 51 I C 1.545 177.653 176.117 -0.016 0.000 1.093 51 I CA 0.956 62.243 61.300 -0.022 0.000 1.380 51 I CB -0.014 37.978 38.000 -0.013 0.000 1.067 51 I HN 0.208 nan 8.210 nan 0.000 0.413 52 I N 1.046 121.597 120.570 -0.032 0.000 2.325 52 I HA 0.036 4.179 4.170 -0.044 0.000 0.291 52 I C 1.260 177.364 176.117 -0.021 0.000 1.019 52 I CA 0.019 61.307 61.300 -0.020 0.000 1.302 52 I CB 1.228 39.215 38.000 -0.022 0.000 1.401 52 I HN 0.218 nan 8.210 nan 0.000 0.485 53 T N 1.100 115.648 114.554 -0.010 0.000 2.990 53 T HA 0.430 4.753 4.350 -0.044 0.000 0.250 53 T C 0.618 175.314 174.700 -0.008 0.000 1.041 53 T CA 0.069 62.163 62.100 -0.010 0.000 1.010 53 T CB 0.687 69.552 68.868 -0.005 0.000 1.003 53 T HN 0.789 nan 8.240 nan 0.000 0.499 54 G N 0.051 108.849 108.800 -0.004 0.000 2.316 54 G HA2 0.540 4.474 3.960 -0.044 0.000 0.296 54 G HA3 0.540 4.474 3.960 -0.044 0.000 0.296 54 G C -1.957 172.946 174.900 0.004 0.000 1.399 54 G CA -0.476 44.623 45.100 -0.002 0.000 0.833 54 G HN 0.615 nan 8.290 nan 0.000 0.565 55 A N 0.418 123.240 122.820 0.004 0.000 2.291 55 A HA 0.915 5.208 4.320 -0.044 0.000 0.311 55 A C 0.124 177.710 177.584 0.002 0.000 1.224 55 A CA -0.479 51.562 52.037 0.006 0.000 0.821 55 A CB 0.838 19.842 19.000 0.006 0.000 1.172 55 A HN 0.741 nan 8.150 nan 0.000 0.494 56 R N 1.454 121.956 120.500 0.003 0.000 2.771 56 R HA 0.561 4.875 4.340 -0.044 0.000 0.274 56 R C -0.609 175.692 176.300 0.002 0.000 0.987 56 R CA -0.867 55.233 56.100 0.000 0.000 0.908 56 R CB 1.963 32.262 30.300 -0.001 0.000 1.213 56 R HN 0.829 nan 8.270 nan 0.000 0.468 57 I N -1.283 119.287 120.570 0.000 0.000 2.575 57 I HA 0.244 4.388 4.170 -0.044 0.000 0.285 57 I C -0.536 175.581 176.117 0.001 0.000 1.085 57 I CA -0.146 61.155 61.300 0.002 0.000 1.403 57 I CB 0.626 38.627 38.000 0.001 0.000 1.409 57 I HN 0.268 nan 8.210 nan 0.000 0.557 58 D N 5.417 125.819 120.400 0.003 0.000 2.210 58 D HA 0.485 5.099 4.640 -0.044 0.000 0.249 58 D C -0.482 175.819 176.300 0.001 0.000 1.062 58 D CA -0.152 53.849 54.000 0.001 0.000 0.891 58 D CB 2.300 43.103 40.800 0.005 0.000 1.186 58 D HN 0.380 nan 8.370 nan 0.000 0.432 59 V N 0.848 120.760 119.914 -0.004 0.000 2.769 59 V HA 0.350 4.444 4.120 -0.044 0.000 0.312 59 V C -0.209 175.884 176.094 -0.002 0.000 1.061 59 V CA -0.682 61.617 62.300 -0.000 0.000 0.931 59 V CB 2.210 34.030 31.823 -0.004 0.000 1.010 59 V HN 0.567 nan 8.190 nan 0.000 0.433 60 S N 5.396 121.103 115.700 0.012 0.000 2.420 60 S HA 0.444 4.888 4.470 -0.044 0.000 0.313 60 S C -1.742 172.882 174.600 0.039 0.000 1.079 60 S CA -1.304 56.907 58.200 0.017 0.000 1.104 60 S CB 1.510 64.725 63.200 0.024 0.000 0.969 60 S HN 0.556 nan 8.310 nan 0.000 0.471 61 P HA -0.075 nan 4.420 nan 0.000 0.217 61 P C 1.321 178.748 177.300 0.212 0.000 1.150 61 P CA 0.859 64.002 63.100 0.072 0.000 0.832 61 P CB 0.155 31.788 31.700 -0.111 0.000 0.787 62 K N -0.139 120.327 120.400 0.111 0.000 2.044 62 K HA -0.246 4.048 4.320 -0.044 0.000 0.210 62 K C 2.178 178.823 176.600 0.075 0.000 1.049 62 K CA 1.583 57.925 56.287 0.091 0.000 0.927 62 K CB -0.293 32.238 32.500 0.052 0.000 0.713 62 K HN -0.091 nan 8.250 nan 0.000 0.443 63 Q N 0.345 120.183 119.800 0.063 0.000 2.291 63 Q HA 0.008 4.322 4.340 -0.044 0.000 0.205 63 Q C 1.349 177.379 176.000 0.049 0.000 0.970 63 Q CA 0.932 56.761 55.803 0.044 0.000 0.876 63 Q CB 0.159 28.919 28.738 0.035 0.000 0.935 63 Q HN 0.341 nan 8.270 nan 0.000 0.455 64 L N -1.668 119.614 121.223 0.098 0.000 2.611 64 L HA 0.240 4.554 4.340 -0.044 0.000 0.229 64 L C 0.857 177.719 176.870 -0.015 0.000 1.137 64 L CA 0.379 55.277 54.840 0.097 0.000 0.901 64 L CB 0.133 42.326 42.059 0.224 0.000 1.098 64 L HN 0.352 nan 8.230 nan 0.000 0.456 65 G N -1.189 107.601 108.800 -0.016 0.000 2.141 65 G HA2 -0.323 3.611 3.960 -0.044 0.000 0.231 65 G HA3 -0.323 3.611 3.960 -0.044 0.000 0.231 65 G C -0.107 174.672 174.900 -0.202 0.000 0.984 65 G CA -0.511 44.515 45.100 -0.122 0.000 0.660 65 G HN 0.284 nan 8.290 nan 0.000 0.525 66 Y N 1.726 122.014 120.300 -0.021 0.000 2.594 66 Y HA 0.330 4.853 4.550 -0.045 0.000 0.344 66 Y C 1.230 177.115 175.900 -0.026 0.000 1.185 66 Y CA -0.364 57.720 58.100 -0.027 0.000 1.565 66 Y CB 0.505 38.945 38.460 -0.033 0.000 1.415 66 Y HN 0.082 nan 8.280 nan 0.000 0.488 67 D N 1.168 121.601 120.400 0.055 0.000 2.347 67 D HA 0.016 4.629 4.640 -0.044 0.000 0.213 67 D C -0.032 176.289 176.300 0.034 0.000 0.985 67 D CA 0.691 54.711 54.000 0.034 0.000 0.879 67 D CB 0.619 41.420 40.800 0.003 0.000 0.919 67 D HN 0.166 nan 8.370 nan 0.000 0.526 68 V N 1.217 121.158 119.914 0.045 0.000 2.289 68 V HA 0.465 4.558 4.120 -0.044 0.000 0.272 68 V C 0.622 176.725 176.094 0.015 0.000 1.026 68 V CA -0.905 61.410 62.300 0.025 0.000 0.807 68 V CB 1.208 33.041 31.823 0.016 0.000 1.044 68 V HN -0.037 nan 8.190 nan 0.000 0.443 69 G N 2.703 111.493 108.800 -0.017 0.000 2.395 69 G HA2 0.552 4.486 3.960 -0.044 0.000 0.283 69 G HA3 0.552 4.486 3.960 -0.044 0.000 0.283 69 G C -0.206 174.620 174.900 -0.124 0.000 1.178 69 G CA -0.112 44.931 45.100 -0.094 0.000 0.837 69 G HN 1.014 nan 8.290 nan 0.000 0.518 70 C N 0.478 119.648 119.300 -0.217 0.000 3.086 70 C HA 0.806 5.240 4.460 -0.044 0.000 0.311 70 C C -0.882 173.872 174.990 -0.392 0.000 1.260 70 C CA -1.713 57.188 59.018 -0.195 0.000 1.426 70 C CB 0.470 28.162 27.740 -0.081 0.000 1.826 70 C HN 0.519 nan 8.230 nan 0.000 0.474 71 F N 1.790 121.664 119.950 -0.126 0.000 2.420 71 F HA 0.736 5.238 4.527 -0.042 0.000 0.342 71 F C 0.468 176.091 175.800 -0.295 0.000 1.113 71 F CA -0.612 57.194 58.000 -0.323 0.000 1.059 71 F CB 1.301 40.108 39.000 -0.321 0.000 1.128 71 F HN 0.439 nan 8.300 nan 0.000 0.475 72 I N 2.519 122.950 120.570 -0.231 0.000 2.406 72 I HA 0.426 4.570 4.170 -0.044 0.000 0.290 72 I C 0.267 176.211 176.117 -0.287 0.000 0.999 72 I CA -0.754 60.434 61.300 -0.187 0.000 1.124 72 I CB 1.756 39.675 38.000 -0.134 0.000 1.289 72 I HN 0.674 nan 8.210 nan 0.000 0.441 73 G N 6.827 115.380 108.800 -0.413 0.000 2.322 73 G HA2 0.655 4.589 3.960 -0.044 0.000 0.309 73 G HA3 0.655 4.589 3.960 -0.044 0.000 0.309 73 G C -0.688 173.949 174.900 -0.438 0.000 1.121 73 G CA -0.345 44.224 45.100 -0.886 0.000 0.886 73 G HN 0.481 nan 8.290 nan 0.000 0.447 74 I N 2.351 122.855 120.570 -0.110 0.000 2.321 74 I HA 0.295 4.439 4.170 -0.044 0.000 0.291 74 I C -0.392 175.817 176.117 0.153 0.000 0.998 74 I CA -0.471 60.852 61.300 0.038 0.000 1.227 74 I CB 1.686 39.727 38.000 0.069 0.000 1.368 74 I HN 0.248 nan 8.210 nan 0.000 0.466 75 I N 7.276 127.942 120.570 0.159 0.000 2.359 75 I HA 0.376 4.520 4.170 -0.044 0.000 0.294 75 I C -0.194 175.991 176.117 0.114 0.000 0.987 75 I CA -0.115 61.284 61.300 0.165 0.000 1.225 75 I CB 0.989 39.094 38.000 0.174 0.000 1.366 75 I HN 0.331 nan 8.210 nan 0.000 0.466 76 L N 5.615 126.904 121.223 0.110 0.000 2.358 76 L HA 0.477 4.790 4.340 -0.044 0.000 0.268 76 L C 1.331 178.246 176.870 0.076 0.000 1.032 76 L CA -0.864 54.033 54.840 0.095 0.000 0.805 76 L CB 1.147 43.276 42.059 0.116 0.000 1.253 76 L HN 0.577 nan 8.230 nan 0.000 0.452 77 K N 0.220 120.659 120.400 0.064 0.000 2.148 77 K HA -0.030 4.263 4.320 -0.044 0.000 0.204 77 K C 0.344 176.974 176.600 0.051 0.000 1.050 77 K CA 1.012 57.330 56.287 0.051 0.000 0.942 77 K CB 0.085 32.611 32.500 0.042 0.000 0.724 77 K HN 0.697 nan 8.250 nan 0.000 0.446 78 S N -2.188 113.548 115.700 0.060 0.000 2.537 78 S HA 0.527 4.971 4.470 -0.044 0.000 0.270 78 S C 0.136 174.785 174.600 0.081 0.000 1.142 78 S CA -0.547 57.690 58.200 0.060 0.000 0.870 78 S CB 1.973 65.203 63.200 0.050 0.000 1.112 78 S HN 0.037 nan 8.310 nan 0.000 0.466 79 A N 2.095 124.964 122.820 0.082 0.000 2.066 79 A HA 0.040 4.334 4.320 -0.044 0.000 0.218 79 A C 1.943 179.616 177.584 0.147 0.000 1.157 79 A CA 1.253 53.355 52.037 0.109 0.000 0.670 79 A CB -0.779 18.272 19.000 0.084 0.000 0.804 79 A HN 0.991 nan 8.150 nan 0.000 0.453 80 K N -0.457 120.011 120.400 0.115 0.000 2.442 80 K HA -0.134 4.160 4.320 -0.044 0.000 0.198 80 K C 0.108 176.784 176.600 0.127 0.000 1.044 80 K CA 1.470 57.825 56.287 0.115 0.000 0.948 80 K CB -0.222 32.323 32.500 0.075 0.000 0.762 80 K HN 0.154 nan 8.250 nan 0.000 0.472 81 D N 0.341 120.821 120.400 0.132 0.000 2.363 81 D HA -0.088 4.526 4.640 -0.044 0.000 0.226 81 D C 1.197 177.583 176.300 0.142 0.000 1.020 81 D CA 0.272 54.338 54.000 0.110 0.000 0.892 81 D CB -0.112 40.743 40.800 0.092 0.000 0.900 81 D HN 0.322 nan 8.370 nan 0.000 0.531 82 Y N 2.025 122.377 120.300 0.086 0.000 2.165 82 Y HA -0.124 4.401 4.550 -0.042 0.000 0.286 82 Y C -0.996 174.949 175.900 0.077 0.000 1.155 82 Y CA 1.374 59.542 58.100 0.112 0.000 1.164 82 Y CB -1.251 37.323 38.460 0.189 0.000 0.978 82 Y HN 0.023 nan 8.280 nan 0.000 0.513 83 P HA -0.117 nan 4.420 nan 0.000 0.217 83 P C 1.712 178.879 177.300 -0.221 0.000 1.150 83 P CA 2.519 65.400 63.100 -0.364 0.000 0.832 83 P CB -0.062 31.544 31.700 -0.157 0.000 0.787 84 S N -0.190 115.445 115.700 -0.107 0.000 2.395 84 S HA -0.003 4.440 4.470 -0.044 0.000 0.225 84 S C 2.129 176.696 174.600 -0.055 0.000 1.027 84 S CA 0.989 59.152 58.200 -0.063 0.000 0.965 84 S CB -1.206 61.980 63.200 -0.023 0.000 0.812 84 S HN 0.116 nan 8.310 nan 0.000 0.482 85 A N 1.935 124.733 122.820 -0.036 0.000 1.898 85 A HA 0.044 4.338 4.320 -0.044 0.000 0.216 85 A C 2.146 179.709 177.584 -0.035 0.000 1.181 85 A CA 1.236 53.270 52.037 -0.005 0.000 0.620 85 A CB -0.805 18.231 19.000 0.060 0.000 0.819 85 A HN 0.383 nan 8.150 nan 0.000 0.442 86 L N -0.048 121.106 121.223 -0.114 0.000 2.012 86 L HA -0.155 4.159 4.340 -0.044 0.000 0.210 86 L C 2.745 179.556 176.870 -0.099 0.000 1.073 86 L CA 2.308 57.068 54.840 -0.134 0.000 0.748 86 L CB -0.747 41.107 42.059 -0.343 0.000 0.891 86 L HN 0.365 nan 8.230 nan 0.000 0.431 87 A N -0.535 122.219 122.820 -0.111 0.000 1.908 87 A HA -0.238 4.056 4.320 -0.044 0.000 0.218 87 A C 2.220 179.775 177.584 -0.049 0.000 1.181 87 A CA 2.063 54.054 52.037 -0.076 0.000 0.627 87 A CB -0.553 18.404 19.000 -0.072 0.000 0.818 87 A HN 0.529 nan 8.150 nan 0.000 0.445 88 K N -0.369 120.008 120.400 -0.040 0.000 2.148 88 K HA 0.004 4.298 4.320 -0.044 0.000 0.204 88 K C 1.840 178.427 176.600 -0.022 0.000 1.050 88 K CA 1.082 57.354 56.287 -0.025 0.000 0.942 88 K CB -0.432 32.058 32.500 -0.017 0.000 0.724 88 K HN 0.513 nan 8.250 nan 0.000 0.446 89 L N 1.308 122.517 121.223 -0.023 0.000 2.156 89 L HA -0.147 4.167 4.340 -0.044 0.000 0.208 89 L C 2.473 179.327 176.870 -0.026 0.000 1.095 89 L CA 1.111 55.940 54.840 -0.019 0.000 0.770 89 L CB -0.381 41.673 42.059 -0.009 0.000 0.914 89 L HN 0.220 nan 8.230 nan 0.000 0.439 90 E N -0.340 119.841 120.200 -0.033 0.000 2.274 90 E HA -0.119 4.204 4.350 -0.044 0.000 0.194 90 E C 1.763 178.344 176.600 -0.031 0.000 0.996 90 E CA 1.248 57.626 56.400 -0.037 0.000 0.840 90 E CB -0.262 29.412 29.700 -0.043 0.000 0.772 90 E HN 0.234 nan 8.360 nan 0.000 0.491 91 S N 0.471 116.155 115.700 -0.026 0.000 2.515 91 S HA 0.074 4.518 4.470 -0.044 0.000 0.231 91 S C 0.595 175.186 174.600 -0.015 0.000 0.987 91 S CA 0.246 58.434 58.200 -0.020 0.000 0.936 91 S CB -0.340 62.850 63.200 -0.017 0.000 0.766 91 S HN 0.240 nan 8.310 nan 0.000 0.528 92 L N 2.394 123.606 121.223 -0.017 0.000 2.281 92 L HA 0.287 4.600 4.340 -0.044 0.000 0.285 92 L C 0.551 177.411 176.870 -0.018 0.000 1.074 92 L CA -0.501 54.332 54.840 -0.012 0.000 0.817 92 L CB 0.642 42.693 42.059 -0.013 0.000 1.168 92 L HN -0.042 nan 8.230 nan 0.000 0.434 93 D N 1.283 121.678 120.400 -0.009 0.000 2.317 93 D HA -0.111 4.503 4.640 -0.044 0.000 0.211 93 D C 1.653 177.940 176.300 -0.023 0.000 0.966 93 D CA 0.702 54.693 54.000 -0.016 0.000 0.876 93 D CB 0.436 41.234 40.800 -0.003 0.000 0.927 93 D HN 0.593 nan 8.370 nan 0.000 0.519 94 E N 0.406 120.599 120.200 -0.011 0.000 2.358 94 E HA -0.032 4.292 4.350 -0.044 0.000 0.195 94 E C 0.686 177.253 176.600 -0.055 0.000 1.010 94 E CA 0.152 56.543 56.400 -0.016 0.000 0.856 94 E CB 0.026 29.736 29.700 0.018 0.000 0.795 94 E HN 0.009 nan 8.360 nan 0.000 0.504 95 V N 3.794 123.675 119.914 -0.055 0.000 2.397 95 V HA -0.002 4.091 4.120 -0.044 0.000 0.262 95 V C 1.578 177.620 176.094 -0.087 0.000 1.047 95 V CA 0.804 63.059 62.300 -0.075 0.000 1.003 95 V CB 0.436 32.223 31.823 -0.059 0.000 1.037 95 V HN 0.357 nan 8.190 nan 0.000 0.480 96 T N 1.189 115.676 114.554 -0.111 0.000 3.057 96 T HA 0.232 4.555 4.350 -0.044 0.000 0.254 96 T C 0.414 175.051 174.700 -0.105 0.000 1.094 96 T CA 0.172 62.206 62.100 -0.110 0.000 1.088 96 T CB 0.252 69.041 68.868 -0.132 0.000 0.934 96 T HN 0.673 nan 8.240 nan 0.000 0.497 97 E N -0.164 119.965 120.200 -0.118 0.000 2.392 97 E HA 0.686 5.010 4.350 -0.044 0.000 0.279 97 E C -1.704 174.763 176.600 -0.221 0.000 0.964 97 E CA -1.270 55.023 56.400 -0.179 0.000 0.777 97 E CB 2.372 32.020 29.700 -0.088 0.000 1.249 97 E HN 0.279 nan 8.360 nan 0.000 0.449 98 A N 1.606 124.176 122.820 -0.416 0.000 2.547 98 A HA 0.712 5.005 4.320 -0.044 0.000 0.297 98 A C -2.079 175.286 177.584 -0.365 0.000 1.056 98 A CA -0.574 51.326 52.037 -0.228 0.000 0.688 98 A CB 0.920 19.891 19.000 -0.048 0.000 1.282 98 A HN 0.535 nan 8.150 nan 0.000 0.400 99 Y N -0.302 120.139 120.300 0.235 0.000 2.457 99 Y HA 0.482 5.006 4.550 -0.043 0.000 0.343 99 Y C -0.771 175.292 175.900 0.273 0.000 0.994 99 Y CA -0.599 57.657 58.100 0.259 0.000 1.031 99 Y CB 2.026 40.654 38.460 0.279 0.000 1.246 99 Y HN 0.704 nan 8.280 nan 0.000 0.449 100 Y N 3.992 124.434 120.300 0.236 0.000 2.477 100 Y HA 0.401 4.929 4.550 -0.037 0.000 0.349 100 Y C 0.448 176.387 175.900 0.066 0.000 0.977 100 Y CA -0.435 57.683 58.100 0.030 0.000 1.214 100 Y CB 0.252 38.629 38.460 -0.139 0.000 1.124 100 Y HN 0.745 nan 8.280 nan 0.000 0.521 101 T N 0.805 115.277 114.554 -0.137 0.000 2.844 101 T HA 0.675 4.999 4.350 -0.044 0.000 0.274 101 T C 0.301 174.843 174.700 -0.262 0.000 0.991 101 T CA -0.313 61.711 62.100 -0.126 0.000 0.983 101 T CB 1.208 70.009 68.868 -0.112 0.000 1.310 101 T HN 0.524 nan 8.240 nan 0.000 0.596 102 T N -2.843 111.590 114.554 -0.202 0.000 2.923 102 T HA 0.723 5.046 4.350 -0.044 0.000 0.281 102 T C 0.995 175.548 174.700 -0.246 0.000 0.995 102 T CA 0.114 62.091 62.100 -0.206 0.000 0.985 102 T CB 0.537 69.316 68.868 -0.149 0.000 1.114 102 T HN 2.104 nan 8.240 nan 0.000 0.548 103 G N 0.761 109.398 108.800 -0.273 0.000 2.527 103 G HA2 -0.198 3.735 3.960 -0.044 0.000 0.227 103 G HA3 -0.198 3.735 3.960 -0.044 0.000 0.227 103 G C 0.212 174.857 174.900 -0.425 0.000 1.291 103 G CA 0.494 45.362 45.100 -0.386 0.000 0.904 103 G HN 1.031 nan 8.290 nan 0.000 0.577 104 H N -0.526 118.297 119.070 -0.412 0.000 2.436 104 H HA 0.250 4.788 4.556 -0.030 0.000 0.294 104 H C 1.095 176.224 175.328 -0.331 0.000 1.048 104 H CA 1.605 57.392 56.048 -0.434 0.000 1.353 104 H CB -0.044 29.354 29.762 -0.606 0.000 1.414 104 H HN 0.443 nan 8.280 nan 0.000 0.536 105 Y N -0.125 120.194 120.300 0.031 0.000 2.320 105 Y HA 0.154 4.688 4.550 -0.026 0.000 0.324 105 Y C 1.514 177.382 175.900 -0.055 0.000 1.190 105 Y CA -0.843 57.278 58.100 0.034 0.000 1.215 105 Y CB 1.559 40.082 38.460 0.105 0.000 1.221 105 Y HN 0.007 nan 8.280 nan 0.000 0.486 106 S N 1.645 117.439 115.700 0.156 0.000 2.357 106 S HA 0.043 4.487 4.470 -0.044 0.000 0.221 106 S C 0.310 174.922 174.600 0.019 0.000 1.031 106 S CA 0.828 59.041 58.200 0.022 0.000 0.982 106 S CB -0.025 63.243 63.200 0.112 0.000 0.853 106 S HN 0.447 nan 8.310 nan 0.000 0.458 107 I N 0.254 120.933 120.570 0.182 0.000 2.582 107 I HA 0.470 4.614 4.170 -0.044 0.000 0.292 107 I C -1.538 174.753 176.117 0.290 0.000 1.066 107 I CA -0.732 60.716 61.300 0.248 0.000 1.053 107 I CB 2.109 40.285 38.000 0.292 0.000 1.241 107 I HN 0.035 nan 8.210 nan 0.000 0.421 108 F N 7.648 127.699 119.950 0.168 0.000 2.460 108 F HA 0.674 5.176 4.527 -0.042 0.000 0.341 108 F C -0.465 175.508 175.800 0.288 0.000 1.130 108 F CA -0.899 57.203 58.000 0.171 0.000 0.962 108 F CB 1.026 40.142 39.000 0.194 0.000 1.171 108 F HN 0.307 nan 8.300 nan 0.000 0.436 109 I N 2.447 122.903 120.570 -0.190 0.000 2.846 109 I HA 0.578 4.722 4.170 -0.044 0.000 0.307 109 I C -1.426 174.568 176.117 -0.205 0.000 1.053 109 I CA -1.050 60.186 61.300 -0.106 0.000 1.050 109 I CB 2.258 40.215 38.000 -0.072 0.000 1.239 109 I HN 0.451 nan 8.210 nan 0.000 0.439 110 K N 4.030 124.339 120.400 -0.152 0.000 2.235 110 K HA 0.582 4.876 4.320 -0.044 0.000 0.266 110 K C -0.946 175.514 176.600 -0.234 0.000 0.980 110 K CA -0.664 55.428 56.287 -0.325 0.000 0.849 110 K CB 1.988 34.265 32.500 -0.371 0.000 1.098 110 K HN 0.651 nan 8.250 nan 0.000 0.445 111 V N 2.497 122.272 119.914 -0.232 0.000 2.667 111 V HA 0.603 4.697 4.120 -0.044 0.000 0.308 111 V C -0.714 175.289 176.094 -0.152 0.000 1.048 111 V CA -0.861 61.346 62.300 -0.154 0.000 0.928 111 V CB 1.763 33.530 31.823 -0.093 0.000 1.004 111 V HN 0.668 nan 8.190 nan 0.000 0.444 112 M N 4.605 124.138 119.600 -0.113 0.000 2.243 112 M HA 0.574 5.027 4.480 -0.044 0.000 0.324 112 M C -0.906 175.459 176.300 0.108 0.000 1.031 112 M CA 0.045 55.297 55.300 -0.079 0.000 0.949 112 M CB 1.048 33.497 32.600 -0.252 0.000 1.615 112 M HN 0.904 nan 8.290 nan 0.000 0.430 113 C N 1.627 121.049 119.300 0.203 0.000 2.994 113 C HA 0.517 4.951 4.460 -0.044 0.000 0.304 113 C C 1.714 176.792 174.990 0.147 0.000 1.273 113 C CA -0.578 58.553 59.018 0.188 0.000 1.537 113 C CB 2.837 30.618 27.740 0.068 0.000 2.001 113 C HN 0.940 nan 8.230 nan 0.000 0.471 114 R N 0.632 121.112 120.500 -0.033 0.000 2.080 114 R HA 0.100 4.414 4.340 -0.044 0.000 0.222 114 R C 0.614 176.870 176.300 -0.073 0.000 1.107 114 R CA 1.024 57.028 56.100 -0.161 0.000 0.980 114 R CB 0.125 30.258 30.300 -0.277 0.000 0.879 114 R HN 0.865 nan 8.270 nan 0.000 0.439 115 S N -0.878 114.796 115.700 -0.043 0.000 2.651 115 S HA 0.192 4.635 4.470 -0.044 0.000 0.279 115 S C 0.803 175.399 174.600 -0.005 0.000 1.148 115 S CA -0.875 57.310 58.200 -0.025 0.000 0.837 115 S CB 1.306 64.485 63.200 -0.034 0.000 1.138 115 S HN 0.175 nan 8.310 nan 0.000 0.478 116 I N -1.183 119.386 120.570 -0.001 0.000 2.454 116 I HA -0.005 4.139 4.170 -0.044 0.000 0.254 116 I C 1.740 177.865 176.117 0.013 0.000 1.156 116 I CA 1.740 63.045 61.300 0.007 0.000 1.433 116 I CB -0.421 37.584 38.000 0.008 0.000 1.082 116 I HN 0.725 nan 8.210 nan 0.000 0.432 117 D N 1.489 121.893 120.400 0.007 0.000 2.084 117 D HA -0.164 4.450 4.640 -0.044 0.000 0.196 117 D C 2.238 178.556 176.300 0.031 0.000 0.985 117 D CA 1.868 55.876 54.000 0.014 0.000 0.826 117 D CB -0.136 40.662 40.800 -0.003 0.000 0.978 117 D HN 0.460 nan 8.370 nan 0.000 0.456 118 A N 0.773 123.599 122.820 0.009 0.000 1.873 118 A HA -0.199 4.095 4.320 -0.044 0.000 0.218 118 A C 2.334 179.960 177.584 0.069 0.000 1.193 118 A CA 2.039 54.089 52.037 0.023 0.000 0.629 118 A CB -1.207 17.786 19.000 -0.012 0.000 0.826 118 A HN 0.405 nan 8.150 nan 0.000 0.447 119 L N -0.243 121.006 121.223 0.042 0.000 2.079 119 L HA -0.230 4.083 4.340 -0.044 0.000 0.210 119 L C 2.494 179.389 176.870 0.041 0.000 1.081 119 L CA 2.787 57.649 54.840 0.037 0.000 0.752 119 L CB -0.656 41.414 42.059 0.018 0.000 0.896 119 L HN 0.619 nan 8.230 nan 0.000 0.433 120 Q N -0.939 118.889 119.800 0.047 0.000 2.079 120 Q HA -0.311 4.003 4.340 -0.044 0.000 0.200 120 Q C 2.258 178.289 176.000 0.051 0.000 0.974 120 Q CA 2.206 58.032 55.803 0.039 0.000 0.840 120 Q CB -0.420 28.341 28.738 0.037 0.000 0.898 120 Q HN 0.812 nan 8.270 nan 0.000 0.430 121 H N -0.149 118.917 119.070 -0.006 0.000 2.353 121 H HA -0.062 4.468 4.556 -0.044 0.000 0.300 121 H C 1.977 177.301 175.328 -0.006 0.000 1.090 121 H CA 1.972 58.016 56.048 -0.006 0.000 1.327 121 H CB 0.109 29.867 29.762 -0.007 0.000 1.383 121 H HN 0.075 nan 8.280 nan 0.000 0.508 122 V N 0.520 120.486 119.914 0.086 0.000 2.323 122 V HA -0.215 3.879 4.120 -0.044 0.000 0.244 122 V C 2.664 178.738 176.094 -0.034 0.000 1.041 122 V CA 1.630 63.947 62.300 0.029 0.000 1.025 122 V CB -0.673 31.185 31.823 0.058 0.000 0.656 122 V HN 0.417 nan 8.190 nan 0.000 0.451 123 L N -0.587 120.623 121.223 -0.022 0.000 1.978 123 L HA -0.272 4.042 4.340 -0.044 0.000 0.218 123 L C 2.355 179.194 176.870 -0.051 0.000 1.075 123 L CA 2.141 56.963 54.840 -0.030 0.000 0.767 123 L CB -0.393 41.655 42.059 -0.017 0.000 0.890 123 L HN 0.282 nan 8.230 nan 0.000 0.434 124 I N -0.766 119.761 120.570 -0.071 0.000 2.286 124 I HA -0.228 3.916 4.170 -0.044 0.000 0.245 124 I C 1.989 178.038 176.117 -0.114 0.000 1.104 124 I CA 0.984 62.237 61.300 -0.079 0.000 1.397 124 I CB -0.234 37.722 38.000 -0.073 0.000 1.072 124 I HN 0.318 nan 8.210 nan 0.000 0.417 125 N N 0.415 118.995 118.700 -0.199 0.000 2.402 125 N HA -0.006 4.708 4.740 -0.044 0.000 0.174 125 N C 1.599 177.023 175.510 -0.143 0.000 1.027 125 N CA 0.926 53.835 53.050 -0.235 0.000 0.891 125 N CB 0.204 38.378 38.487 -0.522 0.000 1.016 125 N HN 0.311 nan 8.380 nan 0.000 0.439 126 K N -0.422 119.911 120.400 -0.112 0.000 2.329 126 K HA 0.346 4.640 4.320 -0.044 0.000 0.198 126 K C 1.621 178.200 176.600 -0.035 0.000 1.085 126 K CA 0.174 56.429 56.287 -0.053 0.000 0.961 126 K CB 0.832 33.319 32.500 -0.022 0.000 0.971 126 K HN -0.026 nan 8.250 nan 0.000 0.502 127 I N 0.852 121.400 120.570 -0.036 0.000 2.512 127 I HA -0.098 4.046 4.170 -0.044 0.000 0.247 127 I C 1.957 178.063 176.117 -0.018 0.000 1.094 127 I CA 0.882 62.168 61.300 -0.023 0.000 1.427 127 I CB 0.173 38.159 38.000 -0.023 0.000 1.149 127 I HN 0.080 nan 8.210 nan 0.000 0.438 128 Q N 0.214 120.000 119.800 -0.024 0.000 2.472 128 Q HA -0.087 4.227 4.340 -0.044 0.000 0.208 128 Q C 1.896 177.887 176.000 -0.016 0.000 0.958 128 Q CA 1.460 57.254 55.803 -0.015 0.000 0.932 128 Q CB 0.090 28.817 28.738 -0.017 0.000 1.007 128 Q HN 0.589 nan 8.270 nan 0.000 0.508 129 T N -1.928 112.611 114.554 -0.025 0.000 3.055 129 T HA 0.079 4.403 4.350 -0.044 0.000 0.265 129 T C 0.839 175.532 174.700 -0.012 0.000 1.111 129 T CA -0.049 62.038 62.100 -0.022 0.000 1.118 129 T CB -0.090 68.759 68.868 -0.031 0.000 0.909 129 T HN 0.052 nan 8.240 nan 0.000 0.501 130 I N 3.188 123.753 120.570 -0.008 0.000 2.662 130 I HA 0.038 4.181 4.170 -0.044 0.000 0.285 130 I C 1.554 177.675 176.117 0.007 0.000 1.161 130 I CA 0.139 61.438 61.300 -0.001 0.000 1.415 130 I CB 0.774 38.775 38.000 0.003 0.000 1.385 130 I HN 0.221 nan 8.210 nan 0.000 0.552 131 D N 3.919 124.323 120.400 0.007 0.000 2.234 131 D HA -0.161 4.453 4.640 -0.044 0.000 0.205 131 D C 1.541 177.853 176.300 0.019 0.000 0.962 131 D CA 1.092 55.099 54.000 0.011 0.000 0.855 131 D CB 0.367 41.172 40.800 0.008 0.000 0.951 131 D HN 0.535 nan 8.370 nan 0.000 0.500 132 E N -0.214 120.001 120.200 0.025 0.000 2.409 132 E HA 0.086 4.409 4.350 -0.044 0.000 0.198 132 E C 0.141 176.769 176.600 0.047 0.000 1.024 132 E CA 0.359 56.782 56.400 0.038 0.000 0.861 132 E CB 0.056 29.783 29.700 0.045 0.000 0.788 132 E HN 0.466 nan 8.360 nan 0.000 0.521 133 I N 1.449 122.043 120.570 0.040 0.000 2.312 133 I HA 0.010 4.153 4.170 -0.044 0.000 0.291 133 I C 1.344 177.485 176.117 0.041 0.000 1.031 133 I CA -0.055 61.273 61.300 0.046 0.000 1.293 133 I CB 1.306 39.328 38.000 0.036 0.000 1.403 133 I HN 0.059 nan 8.210 nan 0.000 0.484 134 Q N 4.755 124.586 119.800 0.051 0.000 2.033 134 Q HA -0.056 4.258 4.340 -0.044 0.000 0.196 134 Q C 0.297 176.323 176.000 0.044 0.000 0.970 134 Q CA 1.026 56.857 55.803 0.046 0.000 0.828 134 Q CB 0.408 29.178 28.738 0.053 0.000 0.895 134 Q HN 0.777 nan 8.270 nan 0.000 0.440 135 S N -0.996 114.737 115.700 0.056 0.000 2.550 135 S HA 0.491 4.935 4.470 -0.044 0.000 0.270 135 S C -0.648 173.985 174.600 0.054 0.000 1.145 135 S CA -0.500 57.731 58.200 0.052 0.000 0.852 135 S CB 1.730 64.965 63.200 0.058 0.000 1.119 135 S HN 0.279 nan 8.310 nan 0.000 0.465 136 T N -0.709 113.866 114.554 0.034 0.000 2.918 136 T HA 0.755 5.079 4.350 -0.044 0.000 0.286 136 T C -0.844 173.866 174.700 0.016 0.000 1.026 136 T CA -0.731 61.375 62.100 0.009 0.000 1.031 136 T CB 1.509 70.371 68.868 -0.010 0.000 1.046 136 T HN 0.731 nan 8.240 nan 0.000 0.479 137 E N 1.266 121.452 120.200 -0.023 0.000 2.279 137 E HA 0.387 4.711 4.350 -0.044 0.000 0.252 137 E C -0.760 175.828 176.600 -0.021 0.000 0.894 137 E CA -0.688 55.721 56.400 0.015 0.000 0.785 137 E CB 1.680 31.449 29.700 0.114 0.000 1.237 137 E HN 0.839 nan 8.360 nan 0.000 0.418 138 T N 1.483 116.041 114.554 0.008 0.000 2.799 138 T HA 0.478 4.801 4.350 -0.044 0.000 0.286 138 T C -0.472 174.263 174.700 0.060 0.000 0.973 138 T CA -0.738 61.369 62.100 0.012 0.000 1.035 138 T CB 0.367 69.230 68.868 -0.008 0.000 0.932 138 T HN 0.092 nan 8.240 nan 0.000 0.469 139 L N 5.426 126.712 121.223 0.106 0.000 2.262 139 L HA 0.485 4.799 4.340 -0.044 0.000 0.288 139 L C 0.292 177.241 176.870 0.132 0.000 1.035 139 L CA -0.428 54.501 54.840 0.149 0.000 0.820 139 L CB 0.790 42.994 42.059 0.242 0.000 1.204 139 L HN 0.685 nan 8.230 nan 0.000 0.424 140 I N 3.564 124.187 120.570 0.088 0.000 2.371 140 I HA 0.192 4.335 4.170 -0.044 0.000 0.290 140 I C -0.047 176.115 176.117 0.075 0.000 1.028 140 I CA -0.711 60.625 61.300 0.059 0.000 1.345 140 I CB 1.491 39.513 38.000 0.038 0.000 1.407 140 I HN 0.195 nan 8.210 nan 0.000 0.501 141 V N 7.793 127.744 119.914 0.061 0.000 2.470 141 V HA 0.057 4.151 4.120 -0.044 0.000 0.276 141 V C 1.063 177.187 176.094 0.049 0.000 1.040 141 V CA 0.059 62.401 62.300 0.071 0.000 1.008 141 V CB 1.087 32.939 31.823 0.048 0.000 0.990 141 V HN 0.663 nan 8.190 nan 0.000 0.477 142 L N 2.965 124.221 121.223 0.054 0.000 2.470 142 L HA 0.341 4.655 4.340 -0.044 0.000 0.219 142 L C 0.817 177.710 176.870 0.038 0.000 1.071 142 L CA 0.562 55.426 54.840 0.040 0.000 0.850 142 L CB 0.301 42.383 42.059 0.038 0.000 1.040 142 L HN 0.649 nan 8.230 nan 0.000 0.475 143 Q N 0.209 120.037 119.800 0.047 0.000 2.353 143 Q HA 0.238 4.552 4.340 -0.044 0.000 0.275 143 Q C -1.390 174.644 176.000 0.056 0.000 1.029 143 Q CA -0.339 55.490 55.803 0.044 0.000 0.848 143 Q CB 2.483 31.245 28.738 0.039 0.000 1.390 143 Q HN -0.045 nan 8.270 nan 0.000 0.401 144 N N 3.258 121.988 118.700 0.050 0.000 2.791 144 N HA 0.286 5.000 4.740 -0.044 0.000 0.265 144 N C -1.929 173.611 175.510 0.049 0.000 1.580 144 N CA -1.418 51.668 53.050 0.059 0.000 0.809 144 N CB 0.980 39.500 38.487 0.055 0.000 1.178 144 N HN 0.423 nan 8.380 nan 0.000 0.499 145 P HA 0.085 nan 4.420 nan 0.000 0.220 145 P C -0.132 177.190 177.300 0.036 0.000 1.152 145 P CA 0.788 63.909 63.100 0.036 0.000 0.812 145 P CB 0.820 32.539 31.700 0.033 0.000 0.792 146 I N 0.810 121.405 120.570 0.042 0.000 2.355 146 I HA 0.313 4.456 4.170 -0.044 0.000 0.288 146 I C 0.068 176.214 176.117 0.049 0.000 0.999 146 I CA -0.370 60.954 61.300 0.040 0.000 1.163 146 I CB 1.216 39.238 38.000 0.037 0.000 1.316 146 I HN -0.181 nan 8.210 nan 0.000 0.454 147 M N 7.898 127.524 119.600 0.043 0.000 2.149 147 M HA 0.472 4.925 4.480 -0.044 0.000 0.273 147 M C -0.559 175.765 176.300 0.039 0.000 0.972 147 M CA -0.332 54.996 55.300 0.047 0.000 0.984 147 M CB 2.130 34.755 32.600 0.043 0.000 1.699 147 M HN 0.767 nan 8.290 nan 0.000 0.462 148 R N 0.586 121.111 120.500 0.042 0.000 3.217 148 R HA 0.723 5.037 4.340 -0.044 0.000 0.261 148 R C -1.300 175.025 176.300 0.040 0.000 1.028 148 R CA -0.747 55.375 56.100 0.037 0.000 0.895 148 R CB 1.493 31.813 30.300 0.032 0.000 1.487 148 R HN 0.367 nan 8.270 nan 0.000 0.419 149 T N 0.890 115.466 114.554 0.036 0.000 2.916 149 T HA 0.500 4.824 4.350 -0.044 0.000 0.292 149 T C -0.149 174.572 174.700 0.034 0.000 1.055 149 T CA -0.975 61.147 62.100 0.037 0.000 1.009 149 T CB 0.936 69.825 68.868 0.034 0.000 1.118 149 T HN 0.486 nan 8.240 nan 0.000 0.497 150 I N 0.062 120.653 120.570 0.035 0.000 2.845 150 I HA 0.453 4.597 4.170 -0.044 0.000 0.296 150 I C 0.371 176.505 176.117 0.028 0.000 1.216 150 I CA -0.286 61.032 61.300 0.031 0.000 1.438 150 I CB -0.049 37.969 38.000 0.031 0.000 1.342 150 I HN 0.561 nan 8.210 nan 0.000 0.577 151 K N 7.333 127.748 120.400 0.024 0.000 2.290 151 K HA 0.476 4.770 4.320 -0.044 0.000 0.250 151 K C -1.885 174.728 176.600 0.020 0.000 1.092 151 K CA -1.310 54.991 56.287 0.024 0.000 1.006 151 K CB -0.903 31.610 32.500 0.023 0.000 1.549 151 K HN 0.807 nan 8.250 nan 0.000 0.436 152 P HA 0.000 nan 4.420 nan 0.000 0.216 152 P CA 0.000 63.109 63.100 0.016 0.000 0.800 152 P CB 0.000 31.711 31.700 0.018 0.000 0.726