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 1z9c_1_A DATA FIRST_RESID 9 DATA SEQUENCE KLENQLSFLL YASSREMTKQ YKPLLDKLNI TYPQYLALLL LWEHETLTVK DATA SEQUENCE KMGEQLYLDS GTLTPMLKRM EQQGLITRKR SEEDERSVLI SLTEDGALLK DATA SEQUENCE EKAVDIPGTI LGLSKQSGED LKQLKSALYT LLETLHQ 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.532 176.600 -0.113 0.000 0.988 9 K CA 0.000 56.244 56.287 -0.072 0.000 0.838 9 K CB 0.000 32.467 32.500 -0.056 0.000 1.064 10 L N -1.617 119.507 121.223 -0.166 0.000 2.753 10 L HA 0.371 4.711 4.340 -0.000 0.000 0.238 10 L C 2.360 179.051 176.870 -0.298 0.000 1.028 10 L CA 1.902 56.558 54.840 -0.307 0.000 0.966 10 L CB 0.808 42.570 42.059 -0.494 0.000 1.681 10 L HN 1.051 nan 8.230 nan 0.000 0.511 11 E N -0.150 119.945 120.200 -0.175 0.000 2.516 11 E HA -0.048 4.302 4.350 -0.000 0.000 0.199 11 E C 1.054 177.697 176.600 0.072 0.000 1.069 11 E CA 1.148 57.564 56.400 0.026 0.000 0.876 11 E CB -1.172 28.559 29.700 0.052 0.000 0.843 11 E HN 0.714 nan 8.360 nan 0.000 0.530 12 N N 0.499 119.211 118.700 0.020 0.000 2.270 12 N HA 0.040 4.780 4.740 -0.000 0.000 0.198 12 N C -0.141 175.396 175.510 0.045 0.000 1.117 12 N CA -0.018 53.050 53.050 0.031 0.000 0.845 12 N CB 0.780 39.270 38.487 0.006 0.000 0.980 12 N HN 0.232 nan 8.380 nan 0.000 0.486 13 Q N 0.963 120.808 119.800 0.074 0.000 2.368 13 Q HA 0.129 4.469 4.340 -0.000 0.000 0.256 13 Q C 0.836 176.916 176.000 0.132 0.000 0.980 13 Q CA -0.408 55.447 55.803 0.087 0.000 0.887 13 Q CB 1.916 30.702 28.738 0.080 0.000 1.221 13 Q HN 0.163 nan 8.270 nan 0.000 0.458 14 L N 3.636 124.910 121.223 0.084 0.000 2.051 14 L HA -0.319 4.021 4.340 -0.000 0.000 0.214 14 L C 2.057 178.973 176.870 0.077 0.000 1.076 14 L CA 2.817 57.701 54.840 0.072 0.000 0.758 14 L CB -0.740 41.346 42.059 0.044 0.000 0.890 14 L HN 0.722 nan 8.230 nan 0.000 0.433 15 S N -1.069 114.676 115.700 0.076 0.000 2.356 15 S HA -0.270 4.200 4.470 -0.000 0.000 0.223 15 S C 2.070 176.732 174.600 0.103 0.000 1.032 15 S CA 1.212 59.449 58.200 0.062 0.000 1.005 15 S CB -1.434 61.785 63.200 0.032 0.000 0.867 15 S HN 0.514 nan 8.310 nan 0.000 0.449 16 F N 2.905 122.865 119.950 0.018 0.000 2.046 16 F HA -0.051 4.476 4.527 -0.000 0.000 0.297 16 F C 2.037 177.927 175.800 0.150 0.000 1.123 16 F CA 1.503 59.547 58.000 0.074 0.000 1.199 16 F CB -0.701 38.324 39.000 0.043 0.000 0.972 16 F HN 0.162 nan 8.300 nan 0.000 0.474 17 L N 0.038 121.316 121.223 0.092 0.000 1.976 17 L HA -0.341 3.999 4.340 -0.000 0.000 0.223 17 L C 2.634 179.440 176.870 -0.107 0.000 1.081 17 L CA 2.017 56.844 54.840 -0.021 0.000 0.784 17 L CB -1.245 40.858 42.059 0.073 0.000 0.896 17 L HN 0.265 nan 8.230 nan 0.000 0.438 18 L N -1.533 119.668 121.223 -0.036 0.000 2.051 18 L HA -0.310 4.030 4.340 -0.000 0.000 0.214 18 L C 2.642 179.470 176.870 -0.070 0.000 1.076 18 L CA 1.740 56.554 54.840 -0.044 0.000 0.758 18 L CB -0.738 41.313 42.059 -0.013 0.000 0.890 18 L HN 0.300 nan 8.230 nan 0.000 0.433 19 Y N 0.415 120.580 120.300 -0.225 0.000 2.133 19 Y HA -0.231 4.319 4.550 -0.000 0.000 0.287 19 Y C 2.438 178.130 175.900 -0.346 0.000 1.134 19 Y CA 1.574 59.521 58.100 -0.255 0.000 1.133 19 Y CB -0.216 38.111 38.460 -0.222 0.000 0.987 19 Y HN 0.063 nan 8.280 nan 0.000 0.502 20 A N -0.251 122.207 122.820 -0.602 0.000 1.970 20 A HA -0.075 4.245 4.320 -0.000 0.000 0.216 20 A C 2.370 179.728 177.584 -0.378 0.000 1.170 20 A CA 1.499 53.150 52.037 -0.644 0.000 0.645 20 A CB -1.194 17.346 19.000 -0.767 0.000 0.816 20 A HN 0.613 nan 8.150 nan 0.000 0.447 21 S N -0.471 115.062 115.700 -0.278 0.000 2.368 21 S HA -0.151 4.319 4.470 -0.000 0.000 0.224 21 S C 2.149 176.642 174.600 -0.178 0.000 1.029 21 S CA 1.622 59.719 58.200 -0.171 0.000 0.988 21 S CB -0.807 62.329 63.200 -0.107 0.000 0.838 21 S HN 0.529 nan 8.310 nan 0.000 0.462 22 S N 1.819 117.395 115.700 -0.206 0.000 2.382 22 S HA -0.056 4.414 4.470 -0.000 0.000 0.228 22 S C 2.072 176.511 174.600 -0.268 0.000 1.027 22 S CA 0.893 58.966 58.200 -0.212 0.000 0.991 22 S CB -0.418 62.668 63.200 -0.191 0.000 0.823 22 S HN 0.616 nan 8.310 nan 0.000 0.469 23 R N 0.199 120.509 120.500 -0.318 0.000 2.193 23 R HA 0.093 4.433 4.340 -0.000 0.000 0.213 23 R C 2.139 178.306 176.300 -0.221 0.000 1.055 23 R CA 0.963 56.881 56.100 -0.303 0.000 0.995 23 R CB -0.056 30.009 30.300 -0.391 0.000 0.893 23 R HN 0.424 nan 8.270 nan 0.000 0.459 24 E N 0.538 120.623 120.200 -0.190 0.000 2.076 24 E HA -0.129 4.221 4.350 -0.000 0.000 0.190 24 E C 1.794 178.339 176.600 -0.093 0.000 0.979 24 E CA 0.799 57.125 56.400 -0.123 0.000 0.807 24 E CB -0.115 29.524 29.700 -0.102 0.000 0.761 24 E HN 0.101 nan 8.360 nan 0.000 0.454 25 M N 1.022 120.563 119.600 -0.097 0.000 2.073 25 M HA -0.158 4.322 4.480 -0.000 0.000 0.258 25 M C 2.154 178.454 176.300 0.001 0.000 1.070 25 M CA 1.748 57.032 55.300 -0.027 0.000 1.103 25 M CB -0.898 31.677 32.600 -0.042 0.000 1.321 25 M HN -0.027 nan 8.290 nan 0.000 0.405 26 T N 0.388 114.816 114.554 -0.209 0.000 2.699 26 T HA -0.201 4.149 4.350 -0.000 0.000 0.268 26 T C 1.795 176.460 174.700 -0.058 0.000 1.036 26 T CA 1.849 63.776 62.100 -0.289 0.000 1.147 26 T CB -0.234 68.393 68.868 -0.402 0.000 0.862 26 T HN 0.442 nan 8.240 nan 0.000 0.446 27 K N 0.460 120.823 120.400 -0.062 0.000 2.280 27 K HA -0.053 4.267 4.320 -0.000 0.000 0.202 27 K C 2.545 179.144 176.600 -0.002 0.000 1.047 27 K CA 0.774 57.044 56.287 -0.029 0.000 0.942 27 K CB 0.028 32.501 32.500 -0.046 0.000 0.739 27 K HN 0.273 nan 8.250 nan 0.000 0.457 28 Q N -0.681 119.124 119.800 0.008 0.000 2.172 28 Q HA -0.098 4.242 4.340 -0.000 0.000 0.200 28 Q C 1.544 177.509 176.000 -0.059 0.000 0.964 28 Q CA 1.327 57.109 55.803 -0.035 0.000 0.855 28 Q CB -0.065 28.632 28.738 -0.069 0.000 0.918 28 Q HN 0.454 nan 8.270 nan 0.000 0.444 29 Y N 1.029 121.290 120.300 -0.065 0.000 2.516 29 Y HA -0.106 4.444 4.550 0.000 0.000 0.291 29 Y C 2.578 178.451 175.900 -0.045 0.000 1.131 29 Y CA 1.282 59.351 58.100 -0.052 0.000 1.281 29 Y CB -0.456 38.006 38.460 0.003 0.000 1.013 29 Y HN 0.138 nan 8.280 nan 0.000 0.554 30 K N 0.640 121.103 120.400 0.104 0.000 2.044 30 K HA -0.186 4.133 4.320 -0.000 0.000 0.210 30 K C -0.311 176.306 176.600 0.029 0.000 1.049 30 K CA 2.118 58.439 56.287 0.057 0.000 0.927 30 K CB -2.320 30.196 32.500 0.027 0.000 0.713 30 K HN 0.263 nan 8.250 nan 0.000 0.443 31 P HA -0.058 nan 4.420 nan 0.000 0.215 31 P C 1.503 178.799 177.300 -0.007 0.000 1.157 31 P CA 0.838 63.934 63.100 -0.006 0.000 0.863 31 P CB -0.034 31.654 31.700 -0.021 0.000 0.787 32 L N -1.321 119.889 121.223 -0.022 0.000 1.989 32 L HA -0.179 4.160 4.340 -0.000 0.000 0.211 32 L C 2.495 179.364 176.870 -0.001 0.000 1.071 32 L CA 1.545 56.368 54.840 -0.029 0.000 0.749 32 L CB -1.261 40.751 42.059 -0.080 0.000 0.890 32 L HN -0.091 nan 8.230 nan 0.000 0.431 33 L N -0.581 120.652 121.223 0.017 0.000 2.201 33 L HA -0.193 4.146 4.340 -0.000 0.000 0.212 33 L C 2.037 178.932 176.870 0.041 0.000 1.105 33 L CA 0.670 55.527 54.840 0.028 0.000 0.775 33 L CB -0.670 41.415 42.059 0.043 0.000 0.913 33 L HN 0.293 nan 8.230 nan 0.000 0.440 34 D N 0.062 120.482 120.400 0.033 0.000 2.178 34 D HA -0.160 4.480 4.640 -0.000 0.000 0.201 34 D C 2.091 178.408 176.300 0.029 0.000 0.980 34 D CA 0.878 54.896 54.000 0.030 0.000 0.842 34 D CB 0.048 40.861 40.800 0.021 0.000 0.948 34 D HN 0.030 nan 8.370 nan 0.000 0.472 35 K N 0.484 120.899 120.400 0.026 0.000 2.001 35 K HA -0.027 4.293 4.320 -0.000 0.000 0.214 35 K C 1.845 178.469 176.600 0.040 0.000 1.050 35 K CA 0.825 57.127 56.287 0.026 0.000 0.934 35 K CB -0.509 32.003 32.500 0.019 0.000 0.718 35 K HN 0.171 nan 8.250 nan 0.000 0.443 36 L N 0.392 121.649 121.223 0.058 0.000 2.610 36 L HA 0.039 4.379 4.340 -0.000 0.000 0.232 36 L C 0.283 177.200 176.870 0.078 0.000 1.149 36 L CA 0.154 55.045 54.840 0.085 0.000 0.872 36 L CB -0.872 41.270 42.059 0.138 0.000 0.992 36 L HN 0.406 nan 8.230 nan 0.000 0.447 37 N N 1.169 119.904 118.700 0.058 0.000 2.740 37 N HA -0.214 4.526 4.740 -0.000 0.000 0.248 37 N C -0.456 175.087 175.510 0.055 0.000 1.062 37 N CA 0.822 53.902 53.050 0.050 0.000 0.704 37 N CB -1.102 37.411 38.487 0.044 0.000 0.968 37 N HN 0.659 nan 8.380 nan 0.000 0.547 38 I N -4.807 115.802 120.570 0.065 0.000 3.174 38 I HA 0.694 4.864 4.170 -0.000 0.000 0.313 38 I C 0.528 176.683 176.117 0.063 0.000 1.155 38 I CA -0.706 60.632 61.300 0.064 0.000 0.977 38 I CB 2.001 40.052 38.000 0.086 0.000 1.248 38 I HN 0.085 nan 8.210 nan 0.000 0.453 39 T N -1.202 113.386 114.554 0.058 0.000 2.927 39 T HA 0.284 4.633 4.350 -0.000 0.000 0.281 39 T C 0.706 175.461 174.700 0.092 0.000 0.998 39 T CA -0.215 61.928 62.100 0.072 0.000 1.019 39 T CB 1.251 70.152 68.868 0.055 0.000 1.061 39 T HN 0.731 nan 8.240 nan 0.000 0.518 40 Y N 2.391 122.685 120.300 -0.009 0.000 2.128 40 Y HA 0.044 4.594 4.550 -0.000 0.000 0.284 40 Y C -1.087 174.825 175.900 0.021 0.000 1.154 40 Y CA 1.485 59.564 58.100 -0.034 0.000 1.149 40 Y CB -1.479 36.902 38.460 -0.132 0.000 0.976 40 Y HN 0.527 nan 8.280 nan 0.000 0.505 41 P HA -0.146 nan 4.420 nan 0.000 0.216 41 P C 1.289 178.495 177.300 -0.156 0.000 1.153 41 P CA 2.191 65.220 63.100 -0.119 0.000 0.844 41 P CB -0.065 31.630 31.700 -0.008 0.000 0.787 42 Q N -1.662 118.087 119.800 -0.085 0.000 2.096 42 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 42 Q C 2.131 178.035 176.000 -0.160 0.000 0.982 42 Q CA 1.557 57.301 55.803 -0.099 0.000 0.850 42 Q CB -0.870 27.845 28.738 -0.038 0.000 0.901 42 Q HN 0.333 nan 8.270 nan 0.000 0.422 43 Y N 1.078 121.222 120.300 -0.260 0.000 2.165 43 Y HA -0.264 4.286 4.550 -0.000 0.000 0.286 43 Y C 1.775 177.432 175.900 -0.405 0.000 1.155 43 Y CA 1.382 59.300 58.100 -0.303 0.000 1.164 43 Y CB -0.047 38.253 38.460 -0.268 0.000 0.978 43 Y HN 0.032 nan 8.280 nan 0.000 0.513 44 L N -0.198 120.670 121.223 -0.592 0.000 2.093 44 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 44 L C 2.811 179.390 176.870 -0.486 0.000 1.085 44 L CA 1.013 55.485 54.840 -0.613 0.000 0.755 44 L CB -0.938 40.842 42.059 -0.464 0.000 0.904 44 L HN 0.384 nan 8.230 nan 0.000 0.435 45 A N -0.216 122.369 122.820 -0.392 0.000 1.969 45 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 45 A C 2.091 179.397 177.584 -0.463 0.000 1.169 45 A CA 1.222 53.056 52.037 -0.337 0.000 0.635 45 A CB -0.364 18.490 19.000 -0.244 0.000 0.810 45 A HN 0.258 nan 8.150 nan 0.000 0.445 46 L N -0.317 120.509 121.223 -0.662 0.000 2.109 46 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 46 L C 2.353 178.445 176.870 -1.297 0.000 1.086 46 L CA 1.158 55.325 54.840 -1.122 0.000 0.760 46 L CB -0.766 40.455 42.059 -1.398 0.000 0.910 46 L HN 0.351 nan 8.230 nan 0.000 0.437 47 L N -1.423 119.256 121.223 -0.906 0.000 2.127 47 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 47 L C 2.334 179.056 176.870 -0.248 0.000 1.089 47 L CA 1.075 55.642 54.840 -0.454 0.000 0.757 47 L CB -0.475 41.331 42.059 -0.421 0.000 0.899 47 L HN 0.297 nan 8.230 nan 0.000 0.434 48 L N -1.280 119.761 121.223 -0.304 0.000 2.034 48 L HA -0.175 4.165 4.340 -0.000 0.000 0.203 48 L C 2.456 179.254 176.870 -0.120 0.000 1.074 48 L CA 0.462 55.199 54.840 -0.172 0.000 0.748 48 L CB -0.484 41.463 42.059 -0.188 0.000 0.905 48 L HN 0.169 nan 8.230 nan 0.000 0.439 49 L N -0.633 120.452 121.223 -0.231 0.000 2.081 49 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 49 L C 2.318 179.186 176.870 -0.003 0.000 1.080 49 L CA 1.762 56.511 54.840 -0.151 0.000 0.754 49 L CB -1.240 40.664 42.059 -0.259 0.000 0.893 49 L HN 0.396 nan 8.230 nan 0.000 0.433 50 W N 0.022 121.305 121.300 -0.029 0.000 2.595 50 W HA -0.051 4.609 4.660 -0.000 0.000 0.257 50 W C 2.196 178.706 176.519 -0.014 0.000 1.267 50 W CA 0.412 57.744 57.345 -0.023 0.000 1.300 50 W CB -0.583 28.858 29.460 -0.031 0.000 1.120 50 W HN 0.374 nan 8.180 nan 0.000 0.618 51 E N -1.992 118.322 120.200 0.191 0.000 2.452 51 E HA -0.027 4.323 4.350 -0.000 0.000 0.197 51 E C 0.208 176.885 176.600 0.128 0.000 1.022 51 E CA 0.501 56.981 56.400 0.133 0.000 0.890 51 E CB 0.297 30.062 29.700 0.108 0.000 0.918 51 E HN 0.001 nan 8.360 nan 0.000 0.496 52 H N -0.392 118.697 119.070 0.030 0.000 3.059 52 H HA 0.122 4.677 4.556 -0.000 0.000 0.302 52 H C 0.736 176.068 175.328 0.006 0.000 1.264 52 H CA 0.591 56.645 56.048 0.010 0.000 1.615 52 H CB 0.495 30.249 29.762 -0.013 0.000 1.795 52 H HN 0.133 nan 8.280 nan 0.000 0.556 53 E N 2.555 122.777 120.200 0.037 0.000 2.233 53 E HA -0.179 4.170 4.350 -0.000 0.000 0.210 53 E C 0.900 177.551 176.600 0.085 0.000 1.046 53 E CA 2.157 58.592 56.400 0.058 0.000 0.844 53 E CB -0.303 29.406 29.700 0.014 0.000 0.741 53 E HN 0.659 nan 8.360 nan 0.000 0.465 54 T N -3.653 111.002 114.554 0.169 0.000 2.906 54 T HA 0.707 5.057 4.350 -0.000 0.000 0.295 54 T C -0.494 174.280 174.700 0.123 0.000 1.061 54 T CA -0.693 61.481 62.100 0.123 0.000 1.000 54 T CB 1.781 70.702 68.868 0.089 0.000 1.103 54 T HN 0.431 nan 8.240 nan 0.000 0.486 55 L N 1.570 122.798 121.223 0.008 0.000 2.556 55 L HA 0.523 4.863 4.340 -0.000 0.000 0.257 55 L C 0.224 177.057 176.870 -0.061 0.000 0.955 55 L CA -1.229 53.569 54.840 -0.071 0.000 0.850 55 L CB 2.798 44.791 42.059 -0.110 0.000 1.398 55 L HN 1.039 nan 8.230 nan 0.000 0.412 56 T N -1.699 112.812 114.554 -0.073 0.000 2.898 56 T HA 0.223 4.573 4.350 -0.000 0.000 0.301 56 T C 1.227 175.889 174.700 -0.063 0.000 1.049 56 T CA -0.740 61.327 62.100 -0.056 0.000 1.095 56 T CB 1.643 70.478 68.868 -0.054 0.000 0.976 56 T HN 0.281 nan 8.240 nan 0.000 0.539 57 V N 1.939 121.823 119.914 -0.051 0.000 2.392 57 V HA -0.185 3.935 4.120 -0.000 0.000 0.249 57 V C 2.808 178.867 176.094 -0.059 0.000 1.059 57 V CA 2.258 64.526 62.300 -0.054 0.000 1.051 57 V CB -0.911 30.888 31.823 -0.040 0.000 0.658 57 V HN 1.046 nan 8.190 nan 0.000 0.455 58 K N -0.103 120.265 120.400 -0.053 0.000 2.032 58 K HA -0.256 4.063 4.320 -0.000 0.000 0.209 58 K C 2.355 178.911 176.600 -0.074 0.000 1.048 58 K CA 1.564 57.819 56.287 -0.054 0.000 0.927 58 K CB -0.151 32.322 32.500 -0.044 0.000 0.712 58 K HN 0.190 nan 8.250 nan 0.000 0.441 59 K N 0.691 121.039 120.400 -0.087 0.000 2.032 59 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 59 K C 2.164 178.686 176.600 -0.129 0.000 1.048 59 K CA 1.818 58.037 56.287 -0.113 0.000 0.927 59 K CB -0.325 32.093 32.500 -0.136 0.000 0.712 59 K HN 0.332 nan 8.250 nan 0.000 0.441 60 M N -0.532 118.995 119.600 -0.121 0.000 2.065 60 M HA -0.148 4.331 4.480 -0.000 0.000 0.259 60 M C 2.316 178.537 176.300 -0.132 0.000 1.069 60 M CA 2.031 57.253 55.300 -0.130 0.000 1.110 60 M CB -0.929 31.602 32.600 -0.116 0.000 1.328 60 M HN 0.262 nan 8.290 nan 0.000 0.405 61 G N -0.030 108.709 108.800 -0.103 0.000 2.491 61 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 61 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 61 G C 1.302 176.121 174.900 -0.135 0.000 1.180 61 G CA 1.308 46.354 45.100 -0.090 0.000 0.774 61 G HN 0.509 nan 8.290 nan 0.000 0.562 62 E N -0.092 120.022 120.200 -0.143 0.000 2.049 62 E HA -0.198 4.152 4.350 -0.000 0.000 0.198 62 E C 2.757 179.126 176.600 -0.386 0.000 1.007 62 E CA 1.417 57.698 56.400 -0.198 0.000 0.809 62 E CB -0.102 29.514 29.700 -0.140 0.000 0.749 62 E HN 0.520 nan 8.360 nan 0.000 0.450 63 Q N -0.359 119.249 119.800 -0.320 0.000 2.172 63 Q HA -0.076 4.264 4.340 -0.000 0.000 0.200 63 Q C 2.135 177.884 176.000 -0.418 0.000 0.964 63 Q CA 0.772 56.351 55.803 -0.373 0.000 0.855 63 Q CB 0.166 28.767 28.738 -0.227 0.000 0.918 63 Q HN 0.361 nan 8.270 nan 0.000 0.444 64 L N -1.310 119.742 121.223 -0.284 0.000 2.567 64 L HA 0.074 4.414 4.340 -0.000 0.000 0.225 64 L C -0.312 176.574 176.870 0.028 0.000 1.119 64 L CA -0.092 54.674 54.840 -0.124 0.000 0.871 64 L CB 0.078 42.079 42.059 -0.098 0.000 1.036 64 L HN 0.180 nan 8.230 nan 0.000 0.459 65 Y N -0.520 119.719 120.300 -0.101 0.000 3.178 65 Y HA -0.223 4.327 4.550 -0.000 0.000 0.200 65 Y C -0.085 175.786 175.900 -0.048 0.000 1.427 65 Y CA -0.056 57.988 58.100 -0.094 0.000 1.250 65 Y CB -2.134 36.242 38.460 -0.141 0.000 1.421 65 Y HN 0.100 nan 8.280 nan 0.000 0.506 66 L N -0.196 121.060 121.223 0.055 0.000 2.322 66 L HA 0.722 5.062 4.340 -0.000 0.000 0.252 66 L C -0.256 176.624 176.870 0.017 0.000 1.055 66 L CA -1.207 53.657 54.840 0.039 0.000 0.849 66 L CB 2.041 44.108 42.059 0.012 0.000 1.446 66 L HN 0.142 nan 8.230 nan 0.000 0.416 67 D N -2.158 118.250 120.400 0.014 0.000 2.585 67 D HA 0.204 4.844 4.640 -0.000 0.000 0.254 67 D C 0.626 176.924 176.300 -0.004 0.000 1.067 67 D CA -0.413 53.590 54.000 0.005 0.000 1.090 67 D CB 1.189 41.999 40.800 0.016 0.000 1.408 67 D HN 0.338 nan 8.370 nan 0.000 0.554 68 S N -1.034 114.662 115.700 -0.007 0.000 2.423 68 S HA -0.154 4.316 4.470 -0.000 0.000 0.238 68 S C 1.967 176.563 174.600 -0.006 0.000 1.028 68 S CA 1.979 60.173 58.200 -0.010 0.000 1.000 68 S CB -1.251 61.944 63.200 -0.008 0.000 0.797 68 S HN 0.626 nan 8.310 nan 0.000 0.487 69 G N -0.339 108.461 108.800 -0.000 0.000 2.432 69 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.219 69 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.219 69 G C 1.434 176.334 174.900 0.001 0.000 1.135 69 G CA 1.429 46.531 45.100 0.002 0.000 0.767 69 G HN 0.588 nan 8.290 nan 0.000 0.550 70 T N 0.561 115.115 114.554 -0.000 0.000 2.988 70 T HA 0.160 4.510 4.350 -0.000 0.000 0.240 70 T C 2.438 177.131 174.700 -0.012 0.000 1.014 70 T CA 0.125 62.224 62.100 -0.003 0.000 1.155 70 T CB -0.152 68.717 68.868 0.001 0.000 0.872 70 T HN 0.090 nan 8.240 nan 0.000 0.440 71 L N 1.130 122.342 121.223 -0.019 0.000 2.043 71 L HA -0.181 4.159 4.340 -0.000 0.000 0.212 71 L C 2.867 179.722 176.870 -0.025 0.000 1.075 71 L CA 1.311 56.133 54.840 -0.029 0.000 0.752 71 L CB -1.317 40.719 42.059 -0.037 0.000 0.891 71 L HN 0.309 nan 8.230 nan 0.000 0.432 72 T N 0.097 114.640 114.554 -0.019 0.000 2.607 72 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 72 T C -0.351 174.341 174.700 -0.014 0.000 1.049 72 T CA 2.117 64.207 62.100 -0.016 0.000 1.162 72 T CB -0.935 67.927 68.868 -0.011 0.000 0.863 72 T HN 0.269 nan 8.240 nan 0.000 0.424 73 P HA 0.070 nan 4.420 nan 0.000 0.217 73 P C 1.698 178.992 177.300 -0.011 0.000 1.151 73 P CA 0.803 63.898 63.100 -0.008 0.000 0.828 73 P CB -0.147 31.550 31.700 -0.004 0.000 0.788 74 M N -0.905 118.685 119.600 -0.015 0.000 2.175 74 M HA -0.110 4.370 4.480 -0.000 0.000 0.264 74 M C 1.649 177.933 176.300 -0.027 0.000 1.063 74 M CA 1.780 57.068 55.300 -0.020 0.000 1.119 74 M CB -0.540 32.044 32.600 -0.027 0.000 1.377 74 M HN -0.145 nan 8.290 nan 0.000 0.415 75 L N -0.077 121.127 121.223 -0.031 0.000 2.217 75 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 75 L C 2.396 179.252 176.870 -0.024 0.000 1.107 75 L CA 0.824 55.643 54.840 -0.035 0.000 0.783 75 L CB -0.585 41.451 42.059 -0.038 0.000 0.919 75 L HN 0.278 nan 8.230 nan 0.000 0.442 76 K N 0.605 120.995 120.400 -0.017 0.000 2.025 76 K HA -0.142 4.178 4.320 -0.000 0.000 0.207 76 K C 2.235 178.830 176.600 -0.008 0.000 1.049 76 K CA 1.312 57.592 56.287 -0.011 0.000 0.933 76 K CB 0.005 32.500 32.500 -0.008 0.000 0.714 76 K HN 0.061 nan 8.250 nan 0.000 0.438 77 R N -0.246 120.249 120.500 -0.008 0.000 2.083 77 R HA -0.095 4.244 4.340 -0.000 0.000 0.237 77 R C 2.438 178.735 176.300 -0.004 0.000 1.137 77 R CA 2.194 58.292 56.100 -0.004 0.000 0.951 77 R CB -0.342 29.956 30.300 -0.003 0.000 0.851 77 R HN 0.267 nan 8.270 nan 0.000 0.434 78 M N 0.203 119.796 119.600 -0.012 0.000 2.149 78 M HA -0.193 4.287 4.480 -0.000 0.000 0.261 78 M C 2.336 178.632 176.300 -0.007 0.000 1.064 78 M CA 1.417 56.709 55.300 -0.014 0.000 1.102 78 M CB -0.271 32.309 32.600 -0.033 0.000 1.369 78 M HN 0.112 nan 8.290 nan 0.000 0.408 79 E N 0.956 121.150 120.200 -0.009 0.000 2.047 79 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 79 E C 1.772 178.372 176.600 0.001 0.000 0.987 79 E CA 1.543 57.940 56.400 -0.005 0.000 0.799 79 E CB -0.171 29.525 29.700 -0.007 0.000 0.752 79 E HN 0.600 nan 8.360 nan 0.000 0.449 80 Q N -0.148 119.652 119.800 0.001 0.000 2.364 80 Q HA -0.141 4.199 4.340 -0.000 0.000 0.209 80 Q C 1.991 177.995 176.000 0.008 0.000 0.977 80 Q CA 0.955 56.761 55.803 0.004 0.000 0.885 80 Q CB -0.036 28.704 28.738 0.003 0.000 0.941 80 Q HN 0.326 nan 8.270 nan 0.000 0.464 81 Q N -0.776 119.030 119.800 0.009 0.000 2.408 81 Q HA 0.036 4.376 4.340 -0.000 0.000 0.205 81 Q C 0.702 176.713 176.000 0.019 0.000 0.919 81 Q CA 0.600 56.412 55.803 0.015 0.000 0.932 81 Q CB 0.520 29.267 28.738 0.017 0.000 1.058 81 Q HN 0.447 nan 8.270 nan 0.000 0.517 82 G N 0.445 109.254 108.800 0.016 0.000 2.157 82 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.239 82 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.239 82 G C 0.553 175.469 174.900 0.028 0.000 0.982 82 G CA 0.415 45.527 45.100 0.021 0.000 0.650 82 G HN 0.357 nan 8.290 nan 0.000 0.527 83 L N 0.170 121.409 121.223 0.026 0.000 2.341 83 L HA 0.401 4.741 4.340 -0.000 0.000 0.214 83 L C 1.637 178.519 176.870 0.021 0.000 1.115 83 L CA 1.273 56.134 54.840 0.036 0.000 0.820 83 L CB -0.307 41.769 42.059 0.028 0.000 0.944 83 L HN 0.653 nan 8.230 nan 0.000 0.452 84 I N -5.867 114.707 120.570 0.006 0.000 3.352 84 I HA 0.608 4.778 4.170 -0.000 0.000 0.316 84 I C -0.741 175.376 176.117 -0.000 0.000 1.214 84 I CA -0.657 60.642 61.300 -0.002 0.000 0.934 84 I CB 2.438 40.424 38.000 -0.024 0.000 1.310 84 I HN -0.376 nan 8.210 nan 0.000 0.475 85 T N 0.630 115.182 114.554 -0.002 0.000 2.903 85 T HA 0.666 5.016 4.350 -0.000 0.000 0.299 85 T C -1.262 173.434 174.700 -0.006 0.000 1.093 85 T CA -0.653 61.446 62.100 -0.001 0.000 1.002 85 T CB 1.799 70.669 68.868 0.004 0.000 1.127 85 T HN 0.783 nan 8.240 nan 0.000 0.488 86 R N 1.919 122.416 120.500 -0.006 0.000 2.673 86 R HA 0.706 5.046 4.340 -0.000 0.000 0.281 86 R C -1.135 175.162 176.300 -0.006 0.000 0.991 86 R CA -1.054 55.041 56.100 -0.009 0.000 0.896 86 R CB 2.185 32.478 30.300 -0.012 0.000 1.201 86 R HN 0.746 nan 8.270 nan 0.000 0.457 87 K N 0.822 121.219 120.400 -0.006 0.000 2.556 87 K HA 0.449 4.769 4.320 -0.000 0.000 0.274 87 K C -0.889 175.707 176.600 -0.006 0.000 0.966 87 K CA -1.202 55.082 56.287 -0.004 0.000 0.865 87 K CB 1.622 34.120 32.500 -0.002 0.000 1.444 87 K HN 0.149 nan 8.250 nan 0.000 0.433 88 R N 1.123 121.620 120.500 -0.005 0.000 2.543 88 R HA 0.093 4.433 4.340 -0.000 0.000 0.277 88 R C -0.177 176.120 176.300 -0.005 0.000 1.074 88 R CA 0.009 56.105 56.100 -0.006 0.000 1.076 88 R CB 1.343 31.640 30.300 -0.005 0.000 0.993 88 R HN 0.776 nan 8.270 nan 0.000 0.459 89 S N 1.357 117.053 115.700 -0.007 0.000 2.549 89 S HA -0.023 4.447 4.470 -0.000 0.000 0.283 89 S C 1.342 175.940 174.600 -0.004 0.000 1.320 89 S CA -0.248 57.949 58.200 -0.005 0.000 1.058 89 S CB 0.484 63.679 63.200 -0.008 0.000 0.882 89 S HN 0.586 nan 8.310 nan 0.000 0.498 90 E N 3.519 123.718 120.200 -0.002 0.000 2.447 90 E HA -0.061 4.289 4.350 -0.000 0.000 0.195 90 E C 1.141 177.740 176.600 -0.002 0.000 1.028 90 E CA 0.485 56.885 56.400 -0.001 0.000 0.876 90 E CB -0.104 29.596 29.700 -0.000 0.000 0.885 90 E HN 0.943 nan 8.360 nan 0.000 0.500 91 E N 0.940 121.139 120.200 -0.002 0.000 2.447 91 E HA -0.026 4.324 4.350 -0.000 0.000 0.195 91 E C -0.005 176.593 176.600 -0.004 0.000 1.028 91 E CA 0.306 56.705 56.400 -0.002 0.000 0.876 91 E CB 0.230 29.929 29.700 -0.001 0.000 0.885 91 E HN -0.013 nan 8.360 nan 0.000 0.500 92 D N 0.875 121.272 120.400 -0.005 0.000 2.584 92 D HA 0.026 4.666 4.640 -0.000 0.000 0.238 92 D C 0.054 176.350 176.300 -0.007 0.000 1.302 92 D CA -0.227 53.770 54.000 -0.006 0.000 0.884 92 D CB 0.714 41.509 40.800 -0.008 0.000 1.456 92 D HN -0.117 nan 8.370 nan 0.000 0.528 93 E N 0.923 121.120 120.200 -0.005 0.000 2.492 93 E HA -0.146 4.204 4.350 -0.000 0.000 0.204 93 E C 1.377 177.973 176.600 -0.006 0.000 1.073 93 E CA 0.512 56.909 56.400 -0.005 0.000 0.887 93 E CB 0.238 29.936 29.700 -0.004 0.000 0.813 93 E HN 0.506 nan 8.360 nan 0.000 0.562 94 R N 0.114 120.609 120.500 -0.008 0.000 2.090 94 R HA 0.009 4.349 4.340 -0.000 0.000 0.219 94 R C 1.334 177.628 176.300 -0.011 0.000 1.100 94 R CA 0.634 56.729 56.100 -0.009 0.000 0.991 94 R CB 0.243 30.538 30.300 -0.009 0.000 0.893 94 R HN 0.043 nan 8.270 nan 0.000 0.443 95 S N -0.547 115.145 115.700 -0.013 0.000 2.672 95 S HA 0.455 4.925 4.470 -0.000 0.000 0.276 95 S C -0.065 174.525 174.600 -0.016 0.000 1.207 95 S CA -0.906 57.284 58.200 -0.016 0.000 1.002 95 S CB 2.011 65.199 63.200 -0.020 0.000 0.998 95 S HN -0.112 nan 8.310 nan 0.000 0.542 96 V N 2.170 122.073 119.914 -0.019 0.000 2.581 96 V HA 0.475 4.595 4.120 -0.000 0.000 0.303 96 V C -0.475 175.607 176.094 -0.021 0.000 1.041 96 V CA -0.990 61.299 62.300 -0.018 0.000 0.907 96 V CB 1.596 33.408 31.823 -0.019 0.000 0.994 96 V HN 0.824 nan 8.190 nan 0.000 0.442 97 L N 4.692 125.905 121.223 -0.016 0.000 2.282 97 L HA 0.560 4.900 4.340 -0.000 0.000 0.288 97 L C -0.722 176.139 176.870 -0.015 0.000 1.033 97 L CA -0.291 54.541 54.840 -0.014 0.000 0.807 97 L CB 1.498 43.554 42.059 -0.005 0.000 1.209 97 L HN 0.504 nan 8.230 nan 0.000 0.423 98 I N 3.075 123.633 120.570 -0.020 0.000 2.354 98 I HA 0.330 4.500 4.170 -0.000 0.000 0.292 98 I C 0.070 176.180 176.117 -0.011 0.000 0.989 98 I CA 0.197 61.483 61.300 -0.023 0.000 1.188 98 I CB 1.793 39.767 38.000 -0.043 0.000 1.342 98 I HN 0.469 nan 8.210 nan 0.000 0.457 99 S N 5.992 121.689 115.700 -0.005 0.000 2.526 99 S HA 0.619 5.089 4.470 -0.000 0.000 0.293 99 S C -0.410 174.195 174.600 0.009 0.000 1.092 99 S CA -0.750 57.455 58.200 0.008 0.000 0.980 99 S CB 1.599 64.808 63.200 0.015 0.000 1.048 99 S HN 0.369 nan 8.310 nan 0.000 0.483 100 L N 2.916 124.153 121.223 0.024 0.000 2.456 100 L HA 0.235 4.575 4.340 -0.000 0.000 0.272 100 L C 1.138 178.035 176.870 0.045 0.000 1.189 100 L CA -0.063 54.802 54.840 0.043 0.000 0.846 100 L CB 0.624 42.735 42.059 0.088 0.000 1.111 100 L HN 0.799 nan 8.230 nan 0.000 0.475 101 T N -1.695 112.888 114.554 0.049 0.000 2.862 101 T HA 0.146 4.496 4.350 -0.000 0.000 0.276 101 T C 0.888 175.621 174.700 0.055 0.000 0.974 101 T CA -0.827 61.298 62.100 0.042 0.000 0.966 101 T CB 1.538 70.428 68.868 0.036 0.000 1.072 101 T HN 0.487 nan 8.240 nan 0.000 0.538 102 E N 0.745 120.970 120.200 0.042 0.000 2.058 102 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 102 E C 1.580 178.212 176.600 0.054 0.000 0.997 102 E CA 1.612 58.037 56.400 0.041 0.000 0.801 102 E CB -0.614 29.102 29.700 0.026 0.000 0.746 102 E HN 0.688 nan 8.360 nan 0.000 0.450 103 D N -0.610 119.823 120.400 0.055 0.000 2.103 103 D HA -0.149 4.491 4.640 -0.000 0.000 0.190 103 D C 1.894 178.261 176.300 0.111 0.000 0.997 103 D CA 1.694 55.734 54.000 0.066 0.000 0.833 103 D CB -1.005 39.830 40.800 0.058 0.000 0.961 103 D HN 0.362 nan 8.370 nan 0.000 0.447 104 G N 0.735 109.612 108.800 0.128 0.000 2.556 104 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.220 104 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.220 104 G C 1.697 176.823 174.900 0.376 0.000 1.156 104 G CA 1.917 47.143 45.100 0.210 0.000 0.766 104 G HN 0.450 nan 8.290 nan 0.000 0.583 105 A N -0.118 122.853 122.820 0.251 0.000 1.898 105 A HA 0.164 4.484 4.320 -0.000 0.000 0.216 105 A C 2.363 179.961 177.584 0.023 0.000 1.181 105 A CA 1.437 53.598 52.037 0.207 0.000 0.620 105 A CB -0.350 18.720 19.000 0.116 0.000 0.819 105 A HN 0.303 nan 8.150 nan 0.000 0.442 106 L N -0.867 120.373 121.223 0.029 0.000 2.083 106 L HA -0.093 4.246 4.340 -0.000 0.000 0.209 106 L C 2.251 179.080 176.870 -0.068 0.000 1.083 106 L CA 1.307 56.126 54.840 -0.034 0.000 0.752 106 L CB -1.076 40.982 42.059 -0.002 0.000 0.899 106 L HN 0.397 nan 8.230 nan 0.000 0.433 107 L N -0.050 121.194 121.223 0.036 0.000 2.270 107 L HA -0.249 4.091 4.340 -0.000 0.000 0.217 107 L C 2.473 179.257 176.870 -0.143 0.000 1.107 107 L CA 1.626 56.512 54.840 0.076 0.000 0.772 107 L CB -0.811 41.423 42.059 0.291 0.000 0.902 107 L HN 0.299 nan 8.230 nan 0.000 0.439 108 K N -0.552 119.488 120.400 -0.601 0.000 2.147 108 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 108 K C 1.654 177.896 176.600 -0.597 0.000 1.049 108 K CA 1.329 56.818 56.287 -1.331 0.000 0.936 108 K CB 0.072 31.545 32.500 -1.712 0.000 0.722 108 K HN 0.449 nan 8.250 nan 0.000 0.446 109 E N 0.908 120.903 120.200 -0.342 0.000 2.153 109 E HA -0.175 4.175 4.350 -0.000 0.000 0.194 109 E C 1.413 177.936 176.600 -0.129 0.000 0.988 109 E CA 1.219 57.502 56.400 -0.195 0.000 0.811 109 E CB -0.099 29.525 29.700 -0.127 0.000 0.746 109 E HN 0.412 nan 8.360 nan 0.000 0.466 110 K N 0.352 120.691 120.400 -0.102 0.000 2.444 110 K HA 0.221 4.541 4.320 -0.000 0.000 0.193 110 K C 1.347 177.945 176.600 -0.004 0.000 1.024 110 K CA 0.570 56.835 56.287 -0.035 0.000 1.077 110 K CB 0.491 32.991 32.500 -0.001 0.000 0.833 110 K HN 0.013 nan 8.250 nan 0.000 0.517 111 A N 0.760 123.566 122.820 -0.023 0.000 2.508 111 A HA 0.075 4.395 4.320 -0.000 0.000 0.257 111 A C 1.789 179.412 177.584 0.064 0.000 1.226 111 A CA -0.244 51.841 52.037 0.080 0.000 0.947 111 A CB -0.095 19.068 19.000 0.272 0.000 1.079 111 A HN 0.124 nan 8.150 nan 0.000 0.531 112 V N -0.890 119.017 119.914 -0.012 0.000 2.759 112 V HA -0.173 3.947 4.120 -0.000 0.000 0.256 112 V C 1.707 177.812 176.094 0.018 0.000 1.080 112 V CA 1.983 64.281 62.300 -0.003 0.000 1.101 112 V CB -0.815 30.983 31.823 -0.041 0.000 0.698 112 V HN 0.643 nan 8.190 nan 0.000 0.477 113 D N 0.392 120.797 120.400 0.009 0.000 2.317 113 D HA -0.093 4.547 4.640 -0.000 0.000 0.211 113 D C 1.942 178.241 176.300 -0.002 0.000 0.966 113 D CA 0.874 54.874 54.000 0.000 0.000 0.876 113 D CB -0.185 40.608 40.800 -0.012 0.000 0.927 113 D HN 0.530 nan 8.370 nan 0.000 0.519 114 I N 1.334 121.916 120.570 0.021 0.000 2.113 114 I HA -0.190 3.980 4.170 -0.000 0.000 0.238 114 I C -0.410 175.702 176.117 -0.009 0.000 1.070 114 I CA 1.226 62.520 61.300 -0.009 0.000 1.332 114 I CB -1.438 36.586 38.000 0.041 0.000 1.044 114 I HN 0.002 nan 8.210 nan 0.000 0.402 115 P HA -0.187 nan 4.420 nan 0.000 0.214 115 P C 1.602 178.917 177.300 0.024 0.000 1.169 115 P CA 2.057 65.208 63.100 0.086 0.000 0.908 115 P CB -0.321 31.452 31.700 0.122 0.000 0.791 116 G N -1.420 107.391 108.800 0.019 0.000 2.469 116 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 116 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 116 G C 1.464 176.350 174.900 -0.024 0.000 1.136 116 G CA 1.683 46.784 45.100 0.002 0.000 0.759 116 G HN 0.212 nan 8.290 nan 0.000 0.562 117 T N 1.040 115.565 114.554 -0.048 0.000 2.777 117 T HA -0.067 4.283 4.350 -0.000 0.000 0.266 117 T C 2.338 176.974 174.700 -0.108 0.000 1.040 117 T CA 0.961 63.015 62.100 -0.076 0.000 1.141 117 T CB -0.112 68.698 68.868 -0.098 0.000 0.868 117 T HN 0.133 nan 8.240 nan 0.000 0.444 118 I N 0.847 121.325 120.570 -0.154 0.000 2.226 118 I HA -0.062 4.108 4.170 -0.000 0.000 0.245 118 I C 2.076 178.146 176.117 -0.079 0.000 1.100 118 I CA 0.696 61.884 61.300 -0.186 0.000 1.374 118 I CB -0.453 37.386 38.000 -0.268 0.000 1.057 118 I HN 0.134 nan 8.210 nan 0.000 0.413 119 L N 0.604 121.805 121.223 -0.037 0.000 2.083 119 L HA -0.080 4.260 4.340 -0.000 0.000 0.209 119 L C 2.283 179.144 176.870 -0.015 0.000 1.083 119 L CA 2.071 56.907 54.840 -0.007 0.000 0.752 119 L CB -1.412 40.654 42.059 0.011 0.000 0.899 119 L HN 0.271 nan 8.230 nan 0.000 0.433 120 G N -1.345 107.439 108.800 -0.027 0.000 2.586 120 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.215 120 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.215 120 G C 1.158 176.041 174.900 -0.028 0.000 1.128 120 G CA 0.895 45.980 45.100 -0.024 0.000 0.774 120 G HN 0.364 nan 8.290 nan 0.000 0.543 121 L N 0.299 121.501 121.223 -0.035 0.000 2.519 121 L HA 0.162 4.502 4.340 -0.000 0.000 0.194 121 L C 2.975 179.832 176.870 -0.021 0.000 1.072 121 L CA 1.481 56.300 54.840 -0.035 0.000 0.845 121 L CB -0.807 41.219 42.059 -0.055 0.000 1.138 121 L HN 0.257 nan 8.230 nan 0.000 0.487 122 S N -0.102 115.588 115.700 -0.017 0.000 2.343 122 S HA -0.279 4.191 4.470 -0.000 0.000 0.219 122 S C 2.014 176.617 174.600 0.004 0.000 1.033 122 S CA 1.499 59.698 58.200 -0.002 0.000 1.014 122 S CB -0.635 62.572 63.200 0.012 0.000 0.915 122 S HN 0.305 nan 8.310 nan 0.000 0.435 123 K N 1.213 121.617 120.400 0.007 0.000 2.442 123 K HA -0.135 4.185 4.320 -0.000 0.000 0.200 123 K C 2.250 178.854 176.600 0.006 0.000 1.045 123 K CA 1.115 57.408 56.287 0.011 0.000 0.937 123 K CB -0.284 32.223 32.500 0.012 0.000 0.757 123 K HN 0.649 nan 8.250 nan 0.000 0.474 124 Q N 0.022 119.822 119.800 0.001 0.000 2.557 124 Q HA -0.078 4.262 4.340 -0.000 0.000 0.217 124 Q C 0.684 176.685 176.000 0.002 0.000 0.978 124 Q CA 0.487 56.289 55.803 -0.001 0.000 0.950 124 Q CB 0.218 28.952 28.738 -0.007 0.000 0.991 124 Q HN 0.272 nan 8.270 nan 0.000 0.533 125 S N -1.308 114.395 115.700 0.005 0.000 2.309 125 S HA 0.146 4.616 4.470 -0.000 0.000 0.206 125 S C 1.321 175.926 174.600 0.009 0.000 1.028 125 S CA 1.000 59.204 58.200 0.007 0.000 0.972 125 S CB 0.071 63.277 63.200 0.010 0.000 0.961 125 S HN 0.667 nan 8.310 nan 0.000 0.449 126 G N -0.391 108.415 108.800 0.011 0.000 3.685 126 G HA2 0.216 4.176 3.960 -0.000 0.000 0.215 126 G HA3 0.216 4.176 3.960 -0.000 0.000 0.215 126 G C -0.047 174.861 174.900 0.013 0.000 0.987 126 G CA 0.360 45.467 45.100 0.011 0.000 0.884 126 G HN 0.772 nan 8.290 nan 0.000 0.406 127 E N 0.823 121.032 120.200 0.015 0.000 2.250 127 E HA 0.589 4.939 4.350 -0.000 0.000 0.265 127 E C -0.012 176.600 176.600 0.021 0.000 1.033 127 E CA 0.309 56.719 56.400 0.017 0.000 0.888 127 E CB -0.140 29.571 29.700 0.019 0.000 1.151 127 E HN 1.263 nan 8.360 nan 0.000 0.412 128 D N 0.819 121.232 120.400 0.022 0.000 2.426 128 D HA 0.298 4.938 4.640 -0.000 0.000 0.261 128 D C 1.011 177.331 176.300 0.033 0.000 1.245 128 D CA 0.110 54.125 54.000 0.026 0.000 0.917 128 D CB -0.222 40.593 40.800 0.025 0.000 1.123 128 D HN 0.511 nan 8.370 nan 0.000 0.508 129 L N 1.175 122.420 121.223 0.037 0.000 2.478 129 L HA 0.052 4.392 4.340 -0.000 0.000 0.223 129 L C 3.282 180.189 176.870 0.062 0.000 1.140 129 L CA 1.171 56.039 54.840 0.046 0.000 0.842 129 L CB -0.327 41.759 42.059 0.045 0.000 0.953 129 L HN 0.630 nan 8.230 nan 0.000 0.452 130 K N 0.062 120.496 120.400 0.058 0.000 2.439 130 K HA -0.143 4.177 4.320 -0.000 0.000 0.197 130 K C 1.814 178.454 176.600 0.066 0.000 1.041 130 K CA 1.045 57.372 56.287 0.068 0.000 0.970 130 K CB -0.365 32.164 32.500 0.049 0.000 0.773 130 K HN 0.465 nan 8.250 nan 0.000 0.479 131 Q N -0.781 119.053 119.800 0.055 0.000 2.107 131 Q HA 0.016 4.356 4.340 -0.000 0.000 0.195 131 Q C 2.120 178.160 176.000 0.066 0.000 0.964 131 Q CA 0.932 56.765 55.803 0.050 0.000 0.833 131 Q CB -0.054 28.706 28.738 0.037 0.000 0.910 131 Q HN 0.398 nan 8.270 nan 0.000 0.465 132 L N 1.711 122.971 121.223 0.062 0.000 2.043 132 L HA -0.209 4.131 4.340 -0.000 0.000 0.212 132 L C 1.867 178.791 176.870 0.090 0.000 1.075 132 L CA 1.943 56.820 54.840 0.062 0.000 0.752 132 L CB -0.539 41.548 42.059 0.047 0.000 0.891 132 L HN 0.106 nan 8.230 nan 0.000 0.432 133 K N -0.773 119.699 120.400 0.120 0.000 2.009 133 K HA -0.145 4.174 4.320 -0.000 0.000 0.210 133 K C 2.034 178.854 176.600 0.366 0.000 1.049 133 K CA 1.819 58.222 56.287 0.194 0.000 0.929 133 K CB -0.355 32.290 32.500 0.242 0.000 0.714 133 K HN 0.355 nan 8.250 nan 0.000 0.440 134 S N 1.059 116.922 115.700 0.272 0.000 2.365 134 S HA -0.249 4.221 4.470 -0.000 0.000 0.225 134 S C 2.147 176.870 174.600 0.204 0.000 1.039 134 S CA 1.448 59.767 58.200 0.197 0.000 1.033 134 S CB -0.450 62.783 63.200 0.055 0.000 0.887 134 S HN 0.473 nan 8.310 nan 0.000 0.447 135 A N 1.861 124.764 122.820 0.139 0.000 1.841 135 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 135 A C 2.157 179.809 177.584 0.114 0.000 1.199 135 A CA 1.541 53.638 52.037 0.101 0.000 0.621 135 A CB -1.049 17.991 19.000 0.067 0.000 0.835 135 A HN 0.447 nan 8.150 nan 0.000 0.445 136 L N -2.025 119.256 121.223 0.096 0.000 2.137 136 L HA -0.288 4.052 4.340 -0.000 0.000 0.213 136 L C 2.596 179.492 176.870 0.044 0.000 1.085 136 L CA 1.665 56.526 54.840 0.034 0.000 0.760 136 L CB -0.745 41.297 42.059 -0.027 0.000 0.893 136 L HN 0.500 nan 8.230 nan 0.000 0.434 137 Y N 0.416 120.727 120.300 0.018 0.000 2.145 137 Y HA -0.285 4.265 4.550 -0.000 0.000 0.286 137 Y C 3.108 179.025 175.900 0.029 0.000 1.145 137 Y CA 2.073 60.191 58.100 0.028 0.000 1.148 137 Y CB -0.869 37.612 38.460 0.034 0.000 0.981 137 Y HN 0.344 nan 8.280 nan 0.000 0.507 138 T N -1.231 113.448 114.554 0.209 0.000 2.643 138 T HA -0.254 4.096 4.350 -0.000 0.000 0.264 138 T C 1.953 176.703 174.700 0.084 0.000 1.045 138 T CA 1.314 63.487 62.100 0.122 0.000 1.155 138 T CB -1.072 67.848 68.868 0.086 0.000 0.863 138 T HN 0.222 nan 8.240 nan 0.000 0.420 139 L N 0.944 122.205 121.223 0.063 0.000 2.034 139 L HA -0.067 4.273 4.340 -0.000 0.000 0.217 139 L C 2.402 179.283 176.870 0.018 0.000 1.077 139 L CA 1.842 56.701 54.840 0.032 0.000 0.769 139 L CB -1.141 40.927 42.059 0.016 0.000 0.890 139 L HN 0.365 nan 8.230 nan 0.000 0.435 140 L N -0.511 120.715 121.223 0.004 0.000 2.083 140 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 140 L C 2.367 179.264 176.870 0.045 0.000 1.083 140 L CA 1.781 56.593 54.840 -0.048 0.000 0.752 140 L CB -0.682 41.316 42.059 -0.102 0.000 0.899 140 L HN 0.437 nan 8.230 nan 0.000 0.433 141 E N -1.470 118.791 120.200 0.102 0.000 2.107 141 E HA -0.143 4.207 4.350 -0.000 0.000 0.191 141 E C 1.863 178.534 176.600 0.118 0.000 0.982 141 E CA 1.429 57.916 56.400 0.145 0.000 0.809 141 E CB -0.125 29.652 29.700 0.129 0.000 0.756 141 E HN 0.520 nan 8.360 nan 0.000 0.459 142 T N 1.880 116.481 114.554 0.078 0.000 2.564 142 T HA -0.128 4.222 4.350 -0.000 0.000 0.259 142 T C 1.869 176.602 174.700 0.055 0.000 1.087 142 T CA 0.913 63.046 62.100 0.055 0.000 1.184 142 T CB -0.410 68.481 68.868 0.038 0.000 0.864 142 T HN 0.094 nan 8.240 nan 0.000 0.403 143 L N 0.421 121.671 121.223 0.045 0.000 2.556 143 L HA -0.102 4.238 4.340 -0.000 0.000 0.230 143 L C 1.591 178.516 176.870 0.091 0.000 1.163 143 L CA 1.047 55.910 54.840 0.039 0.000 0.819 143 L CB -0.493 41.568 42.059 0.004 0.000 0.939 143 L HN 0.370 nan 8.230 nan 0.000 0.452 144 H N -0.250 118.820 119.070 -0.000 0.000 2.481 144 H HA 0.258 4.814 4.556 -0.000 0.000 0.273 144 H C -0.059 175.299 175.328 0.050 0.000 1.145 144 H CA -0.496 55.573 56.048 0.035 0.000 0.964 144 H CB -0.039 29.772 29.762 0.081 0.000 1.722 144 H HN 0.218 nan 8.280 nan 0.000 0.573 145 Q N 0.000 119.777 119.800 -0.038 0.000 2.315 145 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 145 Q CA 0.000 55.770 55.803 -0.056 0.000 1.022 145 Q CB 0.000 28.658 28.738 -0.133 0.000 1.108 145 Q HN 0.000 nan 8.270 nan 0.000 0.481