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 1xmp_1_D DATA FIRST_RESID 2 DATA SEQUENCE KSLVGVIMGS TSDWETMKYA CDILDELNIP YEKKVVSAHR TPDYMFEYAE DATA SEQUENCE TARERGLKVI IAGAGGAAHL PGMVAAKTNL PVIGVPVQSK ALNGLDSLLS DATA SEQUENCE IVQMPGGVPV ATVAIGKAGS TNAGLLAAQI LGSFHDDIHD ALELRREAIE DATA SEQUENCE KDVRE 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.592 176.600 -0.013 0.000 0.988 2 K CA 0.000 56.276 56.287 -0.019 0.000 0.838 2 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 3 S N 1.508 117.203 115.700 -0.008 0.000 2.546 3 S HA 0.085 4.555 4.470 -0.000 0.000 0.290 3 S C 1.106 175.723 174.600 0.028 0.000 1.290 3 S CA -0.021 58.189 58.200 0.018 0.000 1.069 3 S CB 0.145 63.362 63.200 0.030 0.000 0.846 3 S HN 0.411 nan 8.310 nan 0.000 0.495 4 L N 2.732 123.985 121.223 0.050 0.000 2.575 4 L HA 0.250 4.590 4.340 -0.000 0.000 0.228 4 L C -0.301 176.611 176.870 0.069 0.000 1.075 4 L CA 0.189 55.054 54.840 0.041 0.000 0.867 4 L CB 0.267 42.342 42.059 0.027 0.000 1.097 4 L HN 0.366 nan 8.230 nan 0.000 0.485 5 V N -0.131 119.853 119.914 0.117 0.000 2.656 5 V HA 0.633 4.753 4.120 -0.000 0.000 0.307 5 V C 0.089 176.293 176.094 0.184 0.000 1.051 5 V CA -0.694 61.685 62.300 0.132 0.000 0.893 5 V CB 1.623 33.518 31.823 0.121 0.000 0.999 5 V HN 0.121 nan 8.190 nan 0.000 0.426 6 G N 2.617 111.524 108.800 0.178 0.000 2.368 6 G HA2 0.590 4.550 3.960 -0.000 0.000 0.320 6 G HA3 0.590 4.550 3.960 -0.000 0.000 0.320 6 G C -0.988 174.028 174.900 0.192 0.000 1.158 6 G CA -0.414 44.836 45.100 0.251 0.000 0.912 6 G HN 0.557 nan 8.290 nan 0.000 0.456 7 V N 4.452 124.470 119.914 0.175 0.000 2.357 7 V HA 0.545 4.665 4.120 -0.000 0.000 0.284 7 V C 0.322 176.447 176.094 0.052 0.000 1.018 7 V CA -0.556 61.810 62.300 0.110 0.000 0.841 7 V CB 0.554 32.447 31.823 0.118 0.000 0.991 7 V HN 0.756 nan 8.190 nan 0.000 0.437 8 I N 3.312 123.879 120.570 -0.005 0.000 2.934 8 I HA 0.916 5.086 4.170 -0.000 0.000 0.306 8 I C -0.669 175.429 176.117 -0.032 0.000 1.110 8 I CA -0.977 60.263 61.300 -0.100 0.000 1.019 8 I CB 2.529 40.347 38.000 -0.303 0.000 1.227 8 I HN 0.703 nan 8.210 nan 0.000 0.434 9 M N 1.897 121.472 119.600 -0.042 0.000 2.534 9 M HA 0.477 4.957 4.480 -0.000 0.000 0.280 9 M C -0.204 176.090 176.300 -0.010 0.000 1.217 9 M CA -0.538 54.766 55.300 0.007 0.000 0.893 9 M CB 1.763 34.410 32.600 0.078 0.000 1.730 9 M HN 0.720 nan 8.290 nan 0.000 0.483 10 G N 1.231 110.030 108.800 -0.001 0.000 2.448 10 G HA2 0.140 4.100 3.960 -0.000 0.000 0.218 10 G HA3 0.140 4.100 3.960 -0.000 0.000 0.218 10 G C 0.333 175.242 174.900 0.016 0.000 1.135 10 G CA 1.001 46.097 45.100 -0.006 0.000 0.784 10 G HN 1.036 nan 8.290 nan 0.000 0.543 11 S N -1.980 113.740 115.700 0.034 0.000 2.588 11 S HA 0.431 4.901 4.470 -0.000 0.000 0.275 11 S C 0.918 175.555 174.600 0.062 0.000 1.130 11 S CA 0.438 58.662 58.200 0.041 0.000 0.855 11 S CB 1.398 64.623 63.200 0.043 0.000 1.116 11 S HN 0.271 nan 8.310 nan 0.000 0.472 12 T N -0.596 113.990 114.554 0.053 0.000 2.881 12 T HA -0.143 4.207 4.350 -0.000 0.000 0.270 12 T C 2.020 176.808 174.700 0.148 0.000 1.068 12 T CA 1.769 63.915 62.100 0.078 0.000 1.131 12 T CB -1.149 67.743 68.868 0.040 0.000 0.871 12 T HN 1.084 nan 8.240 nan 0.000 0.479 13 S N 1.913 117.678 115.700 0.107 0.000 2.419 13 S HA -0.166 4.304 4.470 -0.000 0.000 0.233 13 S C 1.579 176.251 174.600 0.121 0.000 1.016 13 S CA 1.157 59.420 58.200 0.105 0.000 0.974 13 S CB -0.607 62.633 63.200 0.067 0.000 0.786 13 S HN 0.483 nan 8.310 nan 0.000 0.492 14 D N 0.377 120.855 120.400 0.130 0.000 2.312 14 D HA -0.051 4.589 4.640 -0.000 0.000 0.211 14 D C 1.349 177.772 176.300 0.205 0.000 0.964 14 D CA 0.450 54.530 54.000 0.133 0.000 0.877 14 D CB -0.505 40.362 40.800 0.112 0.000 0.924 14 D HN 0.668 nan 8.370 nan 0.000 0.515 15 W N 2.047 123.360 121.300 0.022 0.000 2.331 15 W HA -0.232 4.428 4.660 -0.000 0.000 0.291 15 W C 1.789 178.326 176.519 0.030 0.000 1.214 15 W CA 1.017 58.374 57.345 0.021 0.000 1.228 15 W CB 0.164 29.631 29.460 0.013 0.000 1.135 15 W HN 0.044 nan 8.180 nan 0.000 0.537 16 E N -0.478 119.720 120.200 -0.003 0.000 2.209 16 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 16 E C 1.935 178.520 176.600 -0.024 0.000 0.993 16 E CA 2.028 58.369 56.400 -0.097 0.000 0.819 16 E CB -0.090 29.610 29.700 0.001 0.000 0.745 16 E HN 0.090 nan 8.360 nan 0.000 0.477 17 T N 0.054 114.627 114.554 0.032 0.000 2.939 17 T HA -0.007 4.343 4.350 -0.000 0.000 0.254 17 T C 1.496 176.255 174.700 0.098 0.000 1.041 17 T CA 0.649 62.801 62.100 0.087 0.000 1.142 17 T CB 0.083 68.980 68.868 0.049 0.000 0.874 17 T HN 0.135 nan 8.240 nan 0.000 0.452 18 M N 1.312 120.931 119.600 0.032 0.000 2.562 18 M HA 0.173 4.653 4.480 -0.000 0.000 0.257 18 M C 1.809 178.011 176.300 -0.163 0.000 1.099 18 M CA 0.689 56.021 55.300 0.053 0.000 1.099 18 M CB -0.898 31.844 32.600 0.238 0.000 1.427 18 M HN 0.227 nan 8.290 nan 0.000 0.489 19 K N 0.046 120.036 120.400 -0.684 0.000 2.089 19 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 19 K C 1.923 178.218 176.600 -0.508 0.000 1.048 19 K CA 1.766 57.442 56.287 -1.018 0.000 0.926 19 K CB -0.508 31.284 32.500 -1.180 0.000 0.714 19 K HN 0.301 nan 8.250 nan 0.000 0.448 20 Y N 0.784 120.924 120.300 -0.266 0.000 2.128 20 Y HA -0.254 4.296 4.550 -0.000 0.000 0.284 20 Y C 2.629 178.450 175.900 -0.131 0.000 1.154 20 Y CA 1.238 59.240 58.100 -0.164 0.000 1.149 20 Y CB -0.635 37.748 38.460 -0.128 0.000 0.976 20 Y HN 0.116 nan 8.280 nan 0.000 0.505 21 A N -0.601 122.236 122.820 0.028 0.000 1.892 21 A HA -0.252 4.068 4.320 -0.000 0.000 0.218 21 A C 2.308 179.805 177.584 -0.145 0.000 1.188 21 A CA 2.017 54.030 52.037 -0.040 0.000 0.631 21 A CB -1.499 17.485 19.000 -0.026 0.000 0.822 21 A HN 0.611 nan 8.150 nan 0.000 0.447 22 C N -0.639 118.551 119.300 -0.184 0.000 2.440 22 C HA -0.059 4.401 4.460 -0.000 0.000 0.278 22 C C 2.323 177.197 174.990 -0.193 0.000 1.295 22 C CA 0.879 59.684 59.018 -0.355 0.000 1.738 22 C CB -1.215 26.488 27.740 -0.062 0.000 1.987 22 C HN 0.597 nan 8.230 nan 0.000 0.492 23 D N 1.126 121.461 120.400 -0.109 0.000 2.149 23 D HA -0.086 4.554 4.640 -0.000 0.000 0.198 23 D C 2.028 178.310 176.300 -0.030 0.000 0.990 23 D CA 1.018 54.984 54.000 -0.056 0.000 0.839 23 D CB -0.304 40.434 40.800 -0.104 0.000 0.948 23 D HN 0.311 nan 8.370 nan 0.000 0.460 24 I N 0.607 121.150 120.570 -0.045 0.000 2.252 24 I HA -0.187 3.982 4.170 -0.000 0.000 0.245 24 I C 2.458 178.561 176.117 -0.024 0.000 1.102 24 I CA 0.733 62.018 61.300 -0.026 0.000 1.385 24 I CB -0.834 37.151 38.000 -0.024 0.000 1.064 24 I HN 0.073 nan 8.210 nan 0.000 0.414 25 L N 0.072 121.248 121.223 -0.077 0.000 2.056 25 L HA -0.216 4.124 4.340 -0.000 0.000 0.207 25 L C 2.256 179.186 176.870 0.100 0.000 1.078 25 L CA 1.209 56.030 54.840 -0.031 0.000 0.749 25 L CB -0.632 41.304 42.059 -0.205 0.000 0.901 25 L HN 0.216 nan 8.230 nan 0.000 0.433 26 D N -0.038 120.444 120.400 0.137 0.000 2.117 26 D HA -0.231 4.409 4.640 -0.000 0.000 0.197 26 D C 2.011 178.365 176.300 0.091 0.000 0.987 26 D CA 1.241 55.346 54.000 0.174 0.000 0.829 26 D CB 0.005 40.914 40.800 0.182 0.000 0.961 26 D HN 0.384 nan 8.370 nan 0.000 0.460 27 E N 0.334 120.567 120.200 0.055 0.000 2.130 27 E HA -0.154 4.196 4.350 -0.000 0.000 0.196 27 E C 1.717 178.338 176.600 0.036 0.000 0.998 27 E CA 0.715 57.137 56.400 0.036 0.000 0.806 27 E CB -0.008 29.704 29.700 0.020 0.000 0.738 27 E HN 0.247 nan 8.360 nan 0.000 0.459 28 L N 0.768 122.015 121.223 0.040 0.000 2.611 28 L HA 0.103 4.443 4.340 -0.000 0.000 0.229 28 L C -0.009 176.891 176.870 0.050 0.000 1.137 28 L CA -0.220 54.642 54.840 0.037 0.000 0.901 28 L CB -0.122 41.955 42.059 0.030 0.000 1.098 28 L HN 0.117 nan 8.230 nan 0.000 0.456 29 N N 0.952 119.689 118.700 0.062 0.000 2.721 29 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 29 N C -0.253 175.299 175.510 0.070 0.000 1.072 29 N CA 0.900 53.989 53.050 0.064 0.000 0.710 29 N CB -1.455 37.057 38.487 0.042 0.000 0.993 29 N HN 0.368 nan 8.380 nan 0.000 0.547 30 I N 1.613 122.244 120.570 0.102 0.000 2.315 30 I HA 0.228 4.398 4.170 -0.000 0.000 0.291 30 I C -1.786 174.439 176.117 0.180 0.000 1.006 30 I CA -1.753 59.612 61.300 0.110 0.000 1.265 30 I CB 1.265 39.325 38.000 0.100 0.000 1.387 30 I HN -0.202 nan 8.210 nan 0.000 0.475 31 P HA 0.140 nan 4.420 nan 0.000 0.271 31 P C -1.465 175.927 177.300 0.154 0.000 1.216 31 P CA 0.228 63.372 63.100 0.073 0.000 0.771 31 P CB 0.465 32.171 31.700 0.011 0.000 0.864 32 Y N -0.726 119.594 120.300 0.033 0.000 2.655 32 Y HA 0.652 5.202 4.550 -0.000 0.000 0.336 32 Y C -0.875 175.053 175.900 0.047 0.000 1.154 32 Y CA -1.381 56.746 58.100 0.046 0.000 1.055 32 Y CB 1.364 39.860 38.460 0.060 0.000 1.295 32 Y HN 0.486 nan 8.280 nan 0.000 0.465 33 E N 1.516 121.830 120.200 0.190 0.000 2.277 33 E HA 0.614 4.964 4.350 -0.000 0.000 0.266 33 E C -1.836 174.923 176.600 0.265 0.000 0.901 33 E CA -1.353 55.114 56.400 0.111 0.000 0.782 33 E CB 2.850 32.612 29.700 0.103 0.000 1.228 33 E HN 0.715 nan 8.360 nan 0.000 0.424 34 K N 1.934 122.423 120.400 0.147 0.000 2.443 34 K HA 0.555 4.874 4.320 -0.000 0.000 0.252 34 K C -1.047 175.522 176.600 -0.052 0.000 0.933 34 K CA -1.045 55.297 56.287 0.090 0.000 0.792 34 K CB 2.037 34.593 32.500 0.093 0.000 1.185 34 K HN 0.457 nan 8.250 nan 0.000 0.425 35 K N 1.794 122.144 120.400 -0.084 0.000 2.532 35 K HA 0.316 4.636 4.320 -0.000 0.000 0.265 35 K C -1.027 175.500 176.600 -0.121 0.000 0.948 35 K CA -1.147 55.075 56.287 -0.109 0.000 0.842 35 K CB 2.544 34.983 32.500 -0.101 0.000 1.392 35 K HN 0.296 nan 8.250 nan 0.000 0.436 36 V N 2.138 122.010 119.914 -0.071 0.000 2.432 36 V HA 0.240 4.360 4.120 -0.000 0.000 0.271 36 V C -0.477 175.629 176.094 0.019 0.000 1.046 36 V CA -0.444 61.837 62.300 -0.033 0.000 0.945 36 V CB 1.137 32.951 31.823 -0.015 0.000 0.992 36 V HN 0.447 nan 8.190 nan 0.000 0.471 37 V N 4.325 124.203 119.914 -0.060 0.000 2.532 37 V HA 0.343 4.463 4.120 -0.000 0.000 0.294 37 V C -0.171 175.887 176.094 -0.061 0.000 1.036 37 V CA -0.300 61.936 62.300 -0.108 0.000 0.876 37 V CB 1.981 33.544 31.823 -0.434 0.000 1.012 37 V HN 0.809 nan 8.190 nan 0.000 0.432 38 S N 3.303 119.013 115.700 0.017 0.000 2.429 38 S HA 0.646 5.116 4.470 -0.000 0.000 0.302 38 S C 1.239 175.817 174.600 -0.036 0.000 1.115 38 S CA 0.211 58.405 58.200 -0.009 0.000 1.095 38 S CB 1.728 64.946 63.200 0.029 0.000 0.987 38 S HN 0.998 nan 8.310 nan 0.000 0.474 39 A N 4.400 127.138 122.820 -0.137 0.000 1.933 39 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 39 A C 1.645 179.134 177.584 -0.159 0.000 1.175 39 A CA 1.475 53.394 52.037 -0.196 0.000 0.628 39 A CB -0.643 18.139 19.000 -0.364 0.000 0.814 39 A HN 0.947 nan 8.150 nan 0.000 0.444 40 H N -1.485 117.592 119.070 0.013 0.000 2.604 40 H HA 0.203 4.759 4.556 -0.000 0.000 0.273 40 H C 1.918 177.244 175.328 -0.004 0.000 0.971 40 H CA 0.903 56.948 56.048 -0.006 0.000 1.249 40 H CB 0.115 29.855 29.762 -0.036 0.000 1.449 40 H HN 0.502 nan 8.280 nan 0.000 0.512 41 R N 0.416 120.981 120.500 0.109 0.000 2.254 41 R HA 0.065 4.405 4.340 -0.000 0.000 0.193 41 R C 0.410 176.744 176.300 0.057 0.000 0.929 41 R CA 1.069 57.211 56.100 0.069 0.000 1.038 41 R CB 0.648 30.981 30.300 0.054 0.000 1.009 41 R HN 0.150 nan 8.270 nan 0.000 0.512 42 T N -1.862 112.735 114.554 0.072 0.000 3.732 42 T HA 0.246 4.596 4.350 -0.000 0.000 0.234 42 T C -2.183 172.575 174.700 0.097 0.000 1.146 42 T CA -1.469 60.696 62.100 0.109 0.000 1.454 42 T CB 1.138 70.140 68.868 0.224 0.000 0.910 42 T HN -0.159 nan 8.240 nan 0.000 0.640 43 P HA -0.095 nan 4.420 nan 0.000 0.215 43 P C 0.948 178.191 177.300 -0.096 0.000 1.157 43 P CA 1.193 64.256 63.100 -0.061 0.000 0.868 43 P CB 0.267 31.896 31.700 -0.119 0.000 0.788 44 D N -1.061 119.312 120.400 -0.046 0.000 2.097 44 D HA -0.197 4.442 4.640 -0.000 0.000 0.195 44 D C 2.048 178.448 176.300 0.166 0.000 0.989 44 D CA 1.119 55.124 54.000 0.008 0.000 0.827 44 D CB -1.064 39.753 40.800 0.028 0.000 0.966 44 D HN 0.160 nan 8.370 nan 0.000 0.456 45 Y N 1.389 121.718 120.300 0.047 0.000 2.165 45 Y HA -0.192 4.358 4.550 -0.000 0.000 0.286 45 Y C 2.323 178.311 175.900 0.147 0.000 1.155 45 Y CA 1.331 59.482 58.100 0.085 0.000 1.164 45 Y CB -0.517 37.971 38.460 0.046 0.000 0.978 45 Y HN -0.097 nan 8.280 nan 0.000 0.513 46 M N -1.433 118.201 119.600 0.057 0.000 2.080 46 M HA -0.238 4.242 4.480 -0.000 0.000 0.260 46 M C 1.767 178.213 176.300 0.242 0.000 1.068 46 M CA 2.037 57.363 55.300 0.043 0.000 1.109 46 M CB -0.501 32.156 32.600 0.094 0.000 1.342 46 M HN 0.226 nan 8.290 nan 0.000 0.405 47 F N 1.133 121.095 119.950 0.021 0.000 2.126 47 F HA -0.201 4.325 4.527 -0.000 0.000 0.299 47 F C 2.506 178.323 175.800 0.029 0.000 1.096 47 F CA 1.950 59.968 58.000 0.029 0.000 1.255 47 F CB -1.191 37.831 39.000 0.036 0.000 0.997 47 F HN 0.303 nan 8.300 nan 0.000 0.479 48 E N -0.603 119.739 120.200 0.236 0.000 2.051 48 E HA -0.279 4.071 4.350 -0.000 0.000 0.192 48 E C 2.229 178.872 176.600 0.071 0.000 0.991 48 E CA 1.491 57.978 56.400 0.144 0.000 0.799 48 E CB -0.833 28.978 29.700 0.186 0.000 0.748 48 E HN 0.455 nan 8.360 nan 0.000 0.449 49 Y N 0.289 120.539 120.300 -0.084 0.000 2.097 49 Y HA -0.265 4.285 4.550 -0.000 0.000 0.282 49 Y C 2.167 178.019 175.900 -0.080 0.000 1.152 49 Y CA 2.407 60.424 58.100 -0.138 0.000 1.136 49 Y CB -0.711 37.570 38.460 -0.299 0.000 0.975 49 Y HN 0.154 nan 8.280 nan 0.000 0.498 50 A N 0.086 122.944 122.820 0.063 0.000 1.877 50 A HA -0.223 4.096 4.320 -0.000 0.000 0.216 50 A C 2.062 179.582 177.584 -0.107 0.000 1.186 50 A CA 1.924 53.948 52.037 -0.022 0.000 0.620 50 A CB -0.873 18.116 19.000 -0.018 0.000 0.822 50 A HN 0.634 nan 8.150 nan 0.000 0.443 51 E N -0.799 119.348 120.200 -0.088 0.000 2.097 51 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 51 E C 2.022 178.566 176.600 -0.094 0.000 1.000 51 E CA 1.860 58.208 56.400 -0.087 0.000 0.804 51 E CB -0.235 29.439 29.700 -0.043 0.000 0.740 51 E HN 0.845 nan 8.360 nan 0.000 0.454 52 T N -2.379 112.103 114.554 -0.120 0.000 3.081 52 T HA 0.346 4.695 4.350 -0.000 0.000 0.250 52 T C 1.820 176.411 174.700 -0.182 0.000 1.100 52 T CA 0.350 62.374 62.100 -0.127 0.000 1.038 52 T CB 0.403 69.209 68.868 -0.103 0.000 0.962 52 T HN 0.136 nan 8.240 nan 0.000 0.516 53 A N 2.614 125.285 122.820 -0.248 0.000 1.903 53 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 53 A C 2.515 180.010 177.584 -0.149 0.000 1.191 53 A CA 1.860 53.739 52.037 -0.263 0.000 0.638 53 A CB -0.819 18.038 19.000 -0.237 0.000 0.823 53 A HN 0.504 nan 8.150 nan 0.000 0.451 54 R N -0.377 120.058 120.500 -0.108 0.000 2.070 54 R HA -0.164 4.176 4.340 -0.000 0.000 0.233 54 R C 2.154 178.414 176.300 -0.067 0.000 1.137 54 R CA 1.814 57.870 56.100 -0.074 0.000 0.945 54 R CB -0.340 29.923 30.300 -0.062 0.000 0.845 54 R HN 0.707 nan 8.270 nan 0.000 0.430 55 E N -0.134 120.026 120.200 -0.067 0.000 2.130 55 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 55 E C 2.028 178.595 176.600 -0.056 0.000 0.998 55 E CA 1.384 57.751 56.400 -0.054 0.000 0.806 55 E CB -0.065 29.605 29.700 -0.050 0.000 0.738 55 E HN 0.305 nan 8.360 nan 0.000 0.459 56 R N -0.851 119.604 120.500 -0.075 0.000 2.307 56 R HA 0.028 4.368 4.340 -0.000 0.000 0.199 56 R C 1.171 177.437 176.300 -0.057 0.000 1.000 56 R CA 0.596 56.654 56.100 -0.070 0.000 1.023 56 R CB 0.362 30.600 30.300 -0.103 0.000 0.908 56 R HN 0.332 nan 8.270 nan 0.000 0.473 57 G N 0.462 109.230 108.800 -0.054 0.000 2.179 57 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.220 57 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.220 57 G C 0.129 175.010 174.900 -0.032 0.000 0.990 57 G CA -0.516 44.561 45.100 -0.039 0.000 0.646 57 G HN 0.111 nan 8.290 nan 0.000 0.517 58 L N 0.169 121.366 121.223 -0.043 0.000 2.461 58 L HA 0.378 4.718 4.340 -0.000 0.000 0.272 58 L C 1.556 178.418 176.870 -0.014 0.000 1.197 58 L CA -0.172 54.655 54.840 -0.022 0.000 0.836 58 L CB 0.621 42.657 42.059 -0.038 0.000 1.105 58 L HN -0.055 nan 8.230 nan 0.000 0.477 59 K N 1.282 121.689 120.400 0.011 0.000 2.399 59 K HA 0.309 4.629 4.320 -0.000 0.000 0.196 59 K C -0.398 176.221 176.600 0.032 0.000 1.117 59 K CA 0.425 56.723 56.287 0.019 0.000 0.965 59 K CB 1.162 33.683 32.500 0.035 0.000 0.983 59 K HN 0.358 nan 8.250 nan 0.000 0.531 60 V N 1.898 121.838 119.914 0.044 0.000 2.888 60 V HA 0.454 4.574 4.120 -0.000 0.000 0.309 60 V C -0.717 175.417 176.094 0.065 0.000 1.114 60 V CA -0.886 61.445 62.300 0.051 0.000 0.940 60 V CB 2.744 34.602 31.823 0.059 0.000 1.021 60 V HN -0.032 nan 8.190 nan 0.000 0.426 61 I N 4.135 124.745 120.570 0.068 0.000 2.404 61 I HA 0.528 4.697 4.170 -0.000 0.000 0.293 61 I C -0.787 175.373 176.117 0.073 0.000 0.992 61 I CA -0.466 60.892 61.300 0.097 0.000 1.149 61 I CB 1.925 40.001 38.000 0.126 0.000 1.315 61 I HN 0.420 nan 8.210 nan 0.000 0.446 62 I N 5.550 126.164 120.570 0.072 0.000 2.354 62 I HA 0.605 4.775 4.170 -0.000 0.000 0.292 62 I C -0.086 176.059 176.117 0.046 0.000 0.989 62 I CA -0.329 61.001 61.300 0.050 0.000 1.188 62 I CB 1.691 39.714 38.000 0.038 0.000 1.342 62 I HN 0.601 nan 8.210 nan 0.000 0.457 63 A N 4.713 127.555 122.820 0.036 0.000 2.374 63 A HA 0.849 5.169 4.320 -0.000 0.000 0.305 63 A C -0.328 177.273 177.584 0.028 0.000 1.053 63 A CA -0.522 51.529 52.037 0.024 0.000 0.726 63 A CB 1.504 20.515 19.000 0.017 0.000 1.229 63 A HN 0.783 nan 8.150 nan 0.000 0.431 64 G N 0.196 109.014 108.800 0.031 0.000 2.452 64 G HA2 0.862 4.822 3.960 -0.000 0.000 0.324 64 G HA3 0.862 4.822 3.960 -0.000 0.000 0.324 64 G C -0.506 174.412 174.900 0.030 0.000 1.214 64 G CA -0.017 45.105 45.100 0.037 0.000 0.947 64 G HN 1.934 nan 8.290 nan 0.000 0.478 65 A N 0.143 122.981 122.820 0.030 0.000 2.597 65 A HA 0.923 5.243 4.320 -0.000 0.000 0.292 65 A C -0.259 177.343 177.584 0.030 0.000 1.057 65 A CA -0.036 52.016 52.037 0.025 0.000 0.674 65 A CB 1.342 20.350 19.000 0.015 0.000 1.278 65 A HN 1.862 nan 8.150 nan 0.000 0.416 66 G N -0.992 107.825 108.800 0.029 0.000 2.569 66 G HA2 0.829 4.789 3.960 -0.000 0.000 0.300 66 G HA3 0.829 4.789 3.960 -0.000 0.000 0.300 66 G C 0.641 175.558 174.900 0.028 0.000 1.269 66 G CA 0.357 45.474 45.100 0.028 0.000 0.959 66 G HN 2.485 nan 8.290 nan 0.000 0.478 67 G N 0.043 108.859 108.800 0.026 0.000 2.543 67 G HA2 0.211 4.171 3.960 -0.000 0.000 0.286 67 G HA3 0.211 4.171 3.960 -0.000 0.000 0.286 67 G C 0.897 175.817 174.900 0.033 0.000 1.153 67 G CA 0.616 45.729 45.100 0.022 0.000 0.968 67 G HN 2.160 nan 8.290 nan 0.000 0.544 68 A N 0.880 123.704 122.820 0.007 0.000 2.906 68 A HA 0.700 5.020 4.320 -0.000 0.000 0.289 68 A C 0.810 178.380 177.584 -0.024 0.000 1.675 68 A CA 1.433 53.468 52.037 -0.003 0.000 1.372 68 A CB -0.772 18.157 19.000 -0.118 0.000 1.091 68 A HN 2.314 nan 8.150 nan 0.000 0.579 69 A N 2.237 125.135 122.820 0.130 0.000 2.798 69 A HA 0.423 4.743 4.320 -0.000 0.000 0.316 69 A C 0.572 178.305 177.584 0.249 0.000 1.506 69 A CA -0.358 51.749 52.037 0.118 0.000 1.162 69 A CB -0.675 18.376 19.000 0.084 0.000 1.138 69 A HN 0.915 nan 8.150 nan 0.000 0.532 70 H N 1.579 120.661 119.070 0.019 0.000 2.595 70 H HA -0.014 4.542 4.556 -0.000 0.000 0.265 70 H C 1.765 177.068 175.328 -0.043 0.000 0.953 70 H CA 0.302 56.350 56.048 -0.001 0.000 1.197 70 H CB 0.434 30.206 29.762 0.017 0.000 1.438 70 H HN 0.636 nan 8.280 nan 0.000 0.531 71 L N 2.436 123.681 121.223 0.037 0.000 1.989 71 L HA -0.076 4.264 4.340 -0.000 0.000 0.211 71 L C -0.965 175.922 176.870 0.029 0.000 1.071 71 L CA 1.798 56.638 54.840 -0.000 0.000 0.749 71 L CB -0.890 41.146 42.059 -0.038 0.000 0.890 71 L HN 0.071 nan 8.230 nan 0.000 0.431 72 P HA -0.088 nan 4.420 nan 0.000 0.216 72 P C 1.601 178.919 177.300 0.031 0.000 1.153 72 P CA 1.836 64.955 63.100 0.032 0.000 0.848 72 P CB -0.401 31.319 31.700 0.033 0.000 0.787 73 G N -1.045 107.776 108.800 0.035 0.000 2.408 73 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 73 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 73 G C 1.403 176.314 174.900 0.019 0.000 1.150 73 G CA 0.717 45.828 45.100 0.018 0.000 0.776 73 G HN 0.090 nan 8.290 nan 0.000 0.542 74 M N 0.431 120.060 119.600 0.049 0.000 2.236 74 M HA 0.094 4.574 4.480 -0.000 0.000 0.266 74 M C 2.709 179.031 176.300 0.036 0.000 1.070 74 M CA 0.498 55.849 55.300 0.085 0.000 1.137 74 M CB -0.775 31.934 32.600 0.182 0.000 1.378 74 M HN 0.098 nan 8.290 nan 0.000 0.426 75 V N 0.556 120.493 119.914 0.038 0.000 2.358 75 V HA -0.204 3.915 4.120 -0.000 0.000 0.246 75 V C 2.659 178.738 176.094 -0.024 0.000 1.047 75 V CA 1.775 64.084 62.300 0.015 0.000 1.035 75 V CB -1.285 30.568 31.823 0.051 0.000 0.658 75 V HN 0.467 nan 8.190 nan 0.000 0.452 76 A N 0.000 122.814 122.820 -0.010 0.000 1.972 76 A HA -0.090 4.230 4.320 -0.000 0.000 0.219 76 A C 2.345 179.901 177.584 -0.046 0.000 1.169 76 A CA 1.819 53.844 52.037 -0.020 0.000 0.635 76 A CB -0.652 18.346 19.000 -0.004 0.000 0.810 76 A HN 0.586 nan 8.150 nan 0.000 0.446 77 A N -1.230 121.554 122.820 -0.061 0.000 2.121 77 A HA -0.046 4.273 4.320 -0.000 0.000 0.218 77 A C 1.836 179.327 177.584 -0.155 0.000 1.154 77 A CA 1.465 53.448 52.037 -0.089 0.000 0.679 77 A CB -0.099 18.856 19.000 -0.075 0.000 0.795 77 A HN 0.293 nan 8.150 nan 0.000 0.458 78 K N -1.093 119.192 120.400 -0.192 0.000 2.402 78 K HA 0.147 4.467 4.320 -0.000 0.000 0.204 78 K C -0.126 176.381 176.600 -0.155 0.000 1.056 78 K CA 0.386 56.520 56.287 -0.254 0.000 1.069 78 K CB 0.679 32.924 32.500 -0.426 0.000 0.888 78 K HN 0.334 nan 8.250 nan 0.000 0.546 79 T N -0.652 113.841 114.554 -0.102 0.000 2.894 79 T HA 0.330 4.680 4.350 -0.000 0.000 0.309 79 T C -0.708 173.962 174.700 -0.050 0.000 1.208 79 T CA -0.515 61.542 62.100 -0.072 0.000 1.016 79 T CB 1.158 69.990 68.868 -0.061 0.000 1.192 79 T HN -0.026 nan 8.240 nan 0.000 0.491 80 N N 1.720 120.395 118.700 -0.042 0.000 2.235 80 N HA 0.285 5.025 4.740 -0.000 0.000 0.209 80 N C -0.348 175.151 175.510 -0.018 0.000 1.122 80 N CA -0.269 52.764 53.050 -0.028 0.000 0.845 80 N CB 0.042 38.513 38.487 -0.026 0.000 1.004 80 N HN 0.355 nan 8.380 nan 0.000 0.499 81 L N 1.662 122.873 121.223 -0.020 0.000 2.543 81 L HA 0.068 4.407 4.340 -0.000 0.000 0.285 81 L C -1.829 175.045 176.870 0.007 0.000 1.236 81 L CA -1.054 53.783 54.840 -0.005 0.000 0.871 81 L CB -0.420 41.635 42.059 -0.007 0.000 1.121 81 L HN 0.041 nan 8.230 nan 0.000 0.501 82 P HA 0.082 nan 4.420 nan 0.000 0.264 82 P C -0.990 176.327 177.300 0.028 0.000 1.193 82 P CA -0.054 63.062 63.100 0.026 0.000 0.763 82 P CB 0.499 32.222 31.700 0.038 0.000 0.810 83 V N 5.671 125.601 119.914 0.025 0.000 2.409 83 V HA 0.350 4.470 4.120 -0.000 0.000 0.291 83 V C 0.336 176.447 176.094 0.028 0.000 1.020 83 V CA -0.470 61.848 62.300 0.030 0.000 0.848 83 V CB 1.267 33.105 31.823 0.026 0.000 0.990 83 V HN 0.386 nan 8.190 nan 0.000 0.430 84 I N 4.145 124.734 120.570 0.032 0.000 2.321 84 I HA 0.564 4.734 4.170 -0.000 0.000 0.291 84 I C 0.870 177.003 176.117 0.026 0.000 0.998 84 I CA -0.078 61.238 61.300 0.027 0.000 1.227 84 I CB 1.532 39.548 38.000 0.026 0.000 1.368 84 I HN 0.704 nan 8.210 nan 0.000 0.466 85 G N 5.880 114.693 108.800 0.023 0.000 2.335 85 G HA2 0.542 4.501 3.960 -0.000 0.000 0.314 85 G HA3 0.542 4.501 3.960 -0.000 0.000 0.314 85 G C -0.716 174.195 174.900 0.020 0.000 1.129 85 G CA -0.321 44.793 45.100 0.024 0.000 0.912 85 G HN 0.352 nan 8.290 nan 0.000 0.443 86 V N 5.099 125.026 119.914 0.021 0.000 2.328 86 V HA 0.284 4.404 4.120 -0.000 0.000 0.278 86 V C -2.065 174.040 176.094 0.018 0.000 1.021 86 V CA -1.696 60.614 62.300 0.016 0.000 0.838 86 V CB 1.775 33.609 31.823 0.019 0.000 0.999 86 V HN 0.588 nan 8.190 nan 0.000 0.447 87 P HA 0.187 nan 4.420 nan 0.000 0.276 87 P C -0.304 177.002 177.300 0.009 0.000 1.264 87 P CA -0.045 63.064 63.100 0.015 0.000 0.769 87 P CB 0.738 32.445 31.700 0.012 0.000 0.840 88 V N 4.609 124.533 119.914 0.017 0.000 2.614 88 V HA 0.057 4.177 4.120 -0.000 0.000 0.291 88 V C 0.996 177.096 176.094 0.010 0.000 1.049 88 V CA -0.195 62.114 62.300 0.015 0.000 1.038 88 V CB 0.613 32.452 31.823 0.027 0.000 0.980 88 V HN 0.532 nan 8.190 nan 0.000 0.481 89 Q N 3.361 123.162 119.800 0.001 0.000 2.263 89 Q HA 0.154 4.494 4.340 -0.000 0.000 0.270 89 Q C 0.372 176.376 176.000 0.006 0.000 1.104 89 Q CA -0.280 55.522 55.803 -0.001 0.000 0.909 89 Q CB 0.532 29.263 28.738 -0.011 0.000 1.214 89 Q HN 0.973 nan 8.270 nan 0.000 0.400 90 S N 2.884 118.589 115.700 0.008 0.000 2.632 90 S HA 0.178 4.648 4.470 -0.000 0.000 0.267 90 S C 0.715 175.319 174.600 0.007 0.000 1.276 90 S CA -0.758 57.448 58.200 0.010 0.000 0.998 90 S CB 1.805 65.012 63.200 0.012 0.000 0.953 90 S HN 0.789 nan 8.310 nan 0.000 0.547 91 K N 0.563 120.967 120.400 0.007 0.000 1.991 91 K HA -0.019 4.301 4.320 -0.000 0.000 0.207 91 K C 2.200 178.803 176.600 0.004 0.000 1.045 91 K CA 1.182 57.472 56.287 0.006 0.000 0.937 91 K CB -0.806 31.698 32.500 0.006 0.000 0.720 91 K HN 0.750 nan 8.250 nan 0.000 0.438 92 A N 0.415 123.238 122.820 0.004 0.000 1.872 92 A HA -0.024 4.296 4.320 -0.000 0.000 0.214 92 A C 1.626 179.212 177.584 0.003 0.000 1.187 92 A CA 1.018 53.057 52.037 0.003 0.000 0.614 92 A CB -0.161 18.841 19.000 0.003 0.000 0.826 92 A HN 0.296 nan 8.150 nan 0.000 0.442 93 L N -0.077 121.149 121.223 0.005 0.000 2.667 93 L HA 0.240 4.580 4.340 -0.000 0.000 0.232 93 L C 0.005 176.878 176.870 0.004 0.000 1.138 93 L CA 0.066 54.909 54.840 0.005 0.000 0.921 93 L CB -0.770 41.294 42.059 0.008 0.000 1.180 93 L HN 0.414 nan 8.230 nan 0.000 0.487 94 N N 0.912 119.613 118.700 0.003 0.000 2.721 94 N HA -0.242 4.498 4.740 -0.000 0.000 0.249 94 N C 1.242 176.752 175.510 -0.000 0.000 1.072 94 N CA 1.036 54.085 53.050 -0.001 0.000 0.710 94 N CB -1.168 37.317 38.487 -0.003 0.000 0.993 94 N HN 0.546 nan 8.380 nan 0.000 0.547 95 G N -1.082 107.720 108.800 0.004 0.000 2.176 95 G HA2 -0.372 3.587 3.960 -0.000 0.000 0.253 95 G HA3 -0.372 3.587 3.960 -0.000 0.000 0.253 95 G C 0.857 175.763 174.900 0.009 0.000 0.979 95 G CA 0.589 45.693 45.100 0.006 0.000 0.641 95 G HN 0.450 nan 8.290 nan 0.000 0.530 96 L N 1.604 122.832 121.223 0.009 0.000 2.056 96 L HA 0.079 4.418 4.340 -0.000 0.000 0.207 96 L C 2.600 179.482 176.870 0.019 0.000 1.078 96 L CA 3.150 57.997 54.840 0.011 0.000 0.749 96 L CB -0.458 41.606 42.059 0.009 0.000 0.901 96 L HN 0.400 nan 8.230 nan 0.000 0.433 97 D N -1.287 119.126 120.400 0.022 0.000 2.104 97 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 97 D C 1.920 178.245 176.300 0.042 0.000 0.994 97 D CA 1.759 55.779 54.000 0.032 0.000 0.830 97 D CB -0.927 39.891 40.800 0.030 0.000 0.959 97 D HN 0.371 nan 8.370 nan 0.000 0.452 98 S N 0.363 116.084 115.700 0.035 0.000 2.359 98 S HA -0.141 4.329 4.470 -0.000 0.000 0.224 98 S C 1.837 176.460 174.600 0.039 0.000 1.035 98 S CA 1.051 59.275 58.200 0.040 0.000 1.018 98 S CB -0.570 62.647 63.200 0.028 0.000 0.876 98 S HN 0.288 nan 8.310 nan 0.000 0.448 99 L N 1.908 123.147 121.223 0.028 0.000 1.994 99 L HA -0.005 4.334 4.340 -0.000 0.000 0.208 99 L C 2.011 178.898 176.870 0.028 0.000 1.071 99 L CA 1.693 56.547 54.840 0.023 0.000 0.745 99 L CB -0.686 41.381 42.059 0.014 0.000 0.892 99 L HN 0.283 nan 8.230 nan 0.000 0.431 100 L N -1.200 120.042 121.223 0.030 0.000 2.141 100 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 100 L C 2.418 179.313 176.870 0.042 0.000 1.094 100 L CA 1.103 55.962 54.840 0.031 0.000 0.763 100 L CB -0.693 41.383 42.059 0.028 0.000 0.908 100 L HN 0.229 nan 8.230 nan 0.000 0.437 101 S N -0.034 115.703 115.700 0.063 0.000 2.419 101 S HA -0.057 4.413 4.470 -0.000 0.000 0.233 101 S C 1.875 176.522 174.600 0.077 0.000 1.016 101 S CA 1.140 59.397 58.200 0.095 0.000 0.974 101 S CB -0.061 63.233 63.200 0.157 0.000 0.786 101 S HN 0.322 nan 8.310 nan 0.000 0.492 102 I N -0.591 120.014 120.570 0.058 0.000 2.729 102 I HA 0.056 4.226 4.170 -0.000 0.000 0.256 102 I C 2.158 178.291 176.117 0.027 0.000 1.115 102 I CA 0.397 61.724 61.300 0.044 0.000 1.446 102 I CB -0.182 37.842 38.000 0.040 0.000 1.176 102 I HN 0.111 nan 8.210 nan 0.000 0.446 103 V N 0.717 120.645 119.914 0.023 0.000 2.591 103 V HA -0.116 4.004 4.120 -0.000 0.000 0.249 103 V C 1.674 177.775 176.094 0.012 0.000 1.053 103 V CA 1.414 63.723 62.300 0.016 0.000 1.068 103 V CB -0.288 31.543 31.823 0.013 0.000 0.689 103 V HN 0.390 nan 8.190 nan 0.000 0.462 104 Q N 0.230 120.038 119.800 0.014 0.000 2.259 104 Q HA 0.186 4.526 4.340 -0.000 0.000 0.228 104 Q C 0.259 176.261 176.000 0.004 0.000 0.909 104 Q CA -0.008 55.801 55.803 0.009 0.000 0.948 104 Q CB -0.097 28.648 28.738 0.011 0.000 1.041 104 Q HN 0.472 nan 8.270 nan 0.000 0.445 105 M N 2.270 121.872 119.600 0.003 0.000 2.252 105 M HA 0.112 4.592 4.480 -0.000 0.000 0.333 105 M C -1.667 174.632 176.300 -0.003 0.000 1.111 105 M CA -1.249 54.050 55.300 -0.002 0.000 1.140 105 M CB -0.537 32.063 32.600 -0.001 0.000 1.538 105 M HN 0.003 nan 8.290 nan 0.000 0.448 106 P HA 0.246 nan 4.420 nan 0.000 0.276 106 P C -0.077 177.221 177.300 -0.003 0.000 1.252 106 P CA -0.448 62.649 63.100 -0.004 0.000 0.802 106 P CB 0.265 31.962 31.700 -0.006 0.000 1.035 107 G N -0.639 108.160 108.800 -0.002 0.000 2.305 107 G HA2 0.321 4.281 3.960 -0.000 0.000 0.243 107 G HA3 0.321 4.281 3.960 -0.000 0.000 0.243 107 G C 0.930 175.828 174.900 -0.004 0.000 1.288 107 G CA 0.384 45.483 45.100 -0.002 0.000 0.901 107 G HN 0.901 nan 8.290 nan 0.000 0.516 108 G N 0.182 108.980 108.800 -0.004 0.000 2.391 108 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.204 108 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.204 108 G C 0.164 175.058 174.900 -0.009 0.000 1.012 108 G CA 0.169 45.265 45.100 -0.007 0.000 0.651 108 G HN 1.552 nan 8.290 nan 0.000 0.494 109 V N 3.601 123.510 119.914 -0.008 0.000 2.383 109 V HA 0.404 4.524 4.120 -0.000 0.000 0.261 109 V C -2.084 174.007 176.094 -0.005 0.000 0.987 109 V CA -1.084 61.210 62.300 -0.010 0.000 0.853 109 V CB 1.380 33.194 31.823 -0.015 0.000 1.095 109 V HN 0.325 nan 8.190 nan 0.000 0.461 110 P HA 0.261 nan 4.420 nan 0.000 0.271 110 P C -0.647 176.656 177.300 0.005 0.000 1.216 110 P CA 0.124 63.226 63.100 0.003 0.000 0.776 110 P CB 2.029 33.733 31.700 0.006 0.000 0.881 111 V N 2.330 122.250 119.914 0.009 0.000 2.531 111 V HA 0.437 4.557 4.120 -0.000 0.000 0.301 111 V C 0.367 176.469 176.094 0.014 0.000 1.034 111 V CA -0.967 61.341 62.300 0.013 0.000 0.865 111 V CB 1.695 33.527 31.823 0.015 0.000 0.995 111 V HN 0.703 nan 8.190 nan 0.000 0.424 112 A N 3.761 126.591 122.820 0.016 0.000 2.457 112 A HA 0.544 4.864 4.320 -0.000 0.000 0.298 112 A C 0.522 178.114 177.584 0.014 0.000 1.288 112 A CA 0.015 52.061 52.037 0.016 0.000 0.956 112 A CB -0.421 18.590 19.000 0.019 0.000 1.135 112 A HN 0.770 nan 8.150 nan 0.000 0.535 113 T N 2.545 117.106 114.554 0.012 0.000 2.837 113 T HA 0.519 4.868 4.350 -0.000 0.000 0.285 113 T C 0.580 175.283 174.700 0.006 0.000 0.984 113 T CA -0.192 61.914 62.100 0.010 0.000 1.049 113 T CB 1.173 70.047 68.868 0.011 0.000 0.947 113 T HN 0.945 nan 8.240 nan 0.000 0.472 114 V N 0.076 119.992 119.914 0.003 0.000 3.229 114 V HA 0.990 5.110 4.120 -0.000 0.000 0.310 114 V C 0.404 176.493 176.094 -0.009 0.000 1.206 114 V CA -1.618 60.680 62.300 -0.004 0.000 1.051 114 V CB 0.741 32.560 31.823 -0.007 0.000 1.183 114 V HN 1.009 nan 8.190 nan 0.000 0.466 115 A N 0.331 123.139 122.820 -0.019 0.000 2.466 115 A HA 0.518 4.838 4.320 -0.000 0.000 0.238 115 A C 0.216 177.784 177.584 -0.027 0.000 1.074 115 A CA -0.332 51.691 52.037 -0.025 0.000 0.774 115 A CB -0.548 18.431 19.000 -0.035 0.000 1.015 115 A HN 0.804 nan 8.150 nan 0.000 0.498 116 I N 1.804 122.359 120.570 -0.025 0.000 2.683 116 I HA 0.349 4.519 4.170 -0.000 0.000 0.286 116 I C 1.327 177.416 176.117 -0.046 0.000 1.175 116 I CA 1.766 63.051 61.300 -0.026 0.000 1.429 116 I CB -0.449 37.539 38.000 -0.020 0.000 1.371 116 I HN 1.184 nan 8.210 nan 0.000 0.569 117 G N 5.470 114.242 108.800 -0.047 0.000 2.542 117 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.235 117 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.235 117 G C 0.463 175.286 174.900 -0.128 0.000 1.286 117 G CA 0.064 45.119 45.100 -0.076 0.000 0.904 117 G HN 0.624 nan 8.290 nan 0.000 0.577 118 K N 0.299 120.562 120.400 -0.229 0.000 2.097 118 K HA 0.123 4.442 4.320 -0.000 0.000 0.206 118 K C 3.066 179.440 176.600 -0.377 0.000 1.049 118 K CA 1.862 57.871 56.287 -0.462 0.000 0.933 118 K CB -0.335 31.676 32.500 -0.816 0.000 0.717 118 K HN 0.747 nan 8.250 nan 0.000 0.442 119 A N 1.333 124.005 122.820 -0.246 0.000 1.902 119 A HA -0.116 4.203 4.320 -0.000 0.000 0.217 119 A C 2.435 179.958 177.584 -0.103 0.000 1.181 119 A CA 1.983 53.925 52.037 -0.158 0.000 0.623 119 A CB -1.285 17.647 19.000 -0.113 0.000 0.818 119 A HN 0.427 nan 8.150 nan 0.000 0.443 120 G N -0.951 107.797 108.800 -0.085 0.000 2.446 120 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.217 120 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.217 120 G C 1.934 176.812 174.900 -0.038 0.000 1.168 120 G CA 1.521 46.591 45.100 -0.050 0.000 0.771 120 G HN 0.547 nan 8.290 nan 0.000 0.551 121 S N -0.134 115.539 115.700 -0.045 0.000 2.353 121 S HA -0.167 4.302 4.470 -0.000 0.000 0.222 121 S C 2.550 177.157 174.600 0.012 0.000 1.035 121 S CA 2.348 60.547 58.200 -0.001 0.000 1.025 121 S CB -0.763 62.458 63.200 0.035 0.000 0.902 121 S HN 0.409 nan 8.310 nan 0.000 0.440 122 T N 2.130 116.683 114.554 -0.002 0.000 2.665 122 T HA -0.139 4.211 4.350 -0.000 0.000 0.268 122 T C 1.627 176.322 174.700 -0.007 0.000 1.035 122 T CA 1.900 64.008 62.100 0.012 0.000 1.151 122 T CB -0.708 68.151 68.868 -0.016 0.000 0.862 122 T HN 0.585 nan 8.240 nan 0.000 0.438 123 N N 0.441 119.128 118.700 -0.020 0.000 2.331 123 N HA 0.048 4.787 4.740 -0.000 0.000 0.180 123 N C 2.143 177.648 175.510 -0.009 0.000 1.019 123 N CA 0.558 53.597 53.050 -0.017 0.000 0.881 123 N CB -0.112 38.361 38.487 -0.022 0.000 0.972 123 N HN 0.357 nan 8.380 nan 0.000 0.435 124 A N 1.014 123.831 122.820 -0.006 0.000 1.877 124 A HA -0.057 4.262 4.320 -0.000 0.000 0.216 124 A C 2.335 179.917 177.584 -0.004 0.000 1.186 124 A CA 1.828 53.865 52.037 0.000 0.000 0.620 124 A CB -1.246 17.758 19.000 0.006 0.000 0.822 124 A HN 0.375 nan 8.150 nan 0.000 0.443 125 G N -0.213 108.578 108.800 -0.015 0.000 2.446 125 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.217 125 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.217 125 G C 1.582 176.473 174.900 -0.014 0.000 1.168 125 G CA 1.086 46.168 45.100 -0.029 0.000 0.771 125 G HN 0.425 nan 8.290 nan 0.000 0.551 126 L N -0.446 120.770 121.223 -0.011 0.000 2.017 126 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 126 L C 2.710 179.578 176.870 -0.004 0.000 1.073 126 L CA 0.585 55.419 54.840 -0.011 0.000 0.745 126 L CB -0.447 41.602 42.059 -0.016 0.000 0.894 126 L HN 0.229 nan 8.230 nan 0.000 0.432 127 L N 0.250 121.474 121.223 0.001 0.000 2.042 127 L HA -0.172 4.167 4.340 -0.000 0.000 0.210 127 L C 2.636 179.522 176.870 0.027 0.000 1.076 127 L CA 2.054 56.901 54.840 0.012 0.000 0.749 127 L CB -0.815 41.251 42.059 0.012 0.000 0.893 127 L HN 0.164 nan 8.230 nan 0.000 0.432 128 A N -0.483 122.353 122.820 0.026 0.000 1.908 128 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 128 A C 2.466 180.082 177.584 0.053 0.000 1.181 128 A CA 2.059 54.120 52.037 0.040 0.000 0.627 128 A CB -1.234 17.785 19.000 0.031 0.000 0.818 128 A HN 0.588 nan 8.150 nan 0.000 0.445 129 A N -0.857 121.985 122.820 0.038 0.000 1.902 129 A HA -0.220 4.099 4.320 -0.000 0.000 0.217 129 A C 2.120 179.738 177.584 0.057 0.000 1.181 129 A CA 1.717 53.780 52.037 0.045 0.000 0.623 129 A CB -0.564 18.448 19.000 0.020 0.000 0.818 129 A HN 0.669 nan 8.150 nan 0.000 0.443 130 Q N -0.590 119.232 119.800 0.037 0.000 2.119 130 Q HA -0.076 4.264 4.340 -0.000 0.000 0.201 130 Q C 2.017 178.073 176.000 0.093 0.000 0.972 130 Q CA 1.382 57.211 55.803 0.043 0.000 0.847 130 Q CB -0.299 28.448 28.738 0.016 0.000 0.903 130 Q HN 0.743 nan 8.270 nan 0.000 0.433 131 I N 0.540 121.167 120.570 0.096 0.000 2.142 131 I HA -0.320 3.850 4.170 -0.000 0.000 0.240 131 I C 2.160 178.398 176.117 0.201 0.000 1.078 131 I CA 1.222 62.601 61.300 0.131 0.000 1.343 131 I CB -0.261 37.803 38.000 0.108 0.000 1.046 131 I HN 0.220 nan 8.210 nan 0.000 0.405 132 L N 0.267 121.606 121.223 0.194 0.000 2.017 132 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 132 L C 2.571 179.649 176.870 0.346 0.000 1.073 132 L CA 1.621 56.633 54.840 0.287 0.000 0.745 132 L CB -1.106 41.070 42.059 0.194 0.000 0.894 132 L HN 0.328 nan 8.230 nan 0.000 0.432 133 G N -0.691 108.251 108.800 0.237 0.000 2.559 133 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.216 133 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.216 133 G C 1.716 176.753 174.900 0.227 0.000 1.126 133 G CA 0.812 46.057 45.100 0.242 0.000 0.778 133 G HN 0.508 nan 8.290 nan 0.000 0.543 134 S N -0.428 115.356 115.700 0.140 0.000 2.447 134 S HA 0.078 4.548 4.470 -0.000 0.000 0.233 134 S C 1.745 176.128 174.600 -0.363 0.000 1.006 134 S CA 0.659 58.808 58.200 -0.085 0.000 0.957 134 S CB -0.332 62.787 63.200 -0.135 0.000 0.773 134 S HN 0.236 nan 8.310 nan 0.000 0.507 135 F N 0.499 120.389 119.950 -0.100 0.000 2.680 135 F HA 0.361 4.887 4.527 -0.000 0.000 0.290 135 F C 0.858 176.412 175.800 -0.409 0.000 1.114 135 F CA -0.345 57.478 58.000 -0.294 0.000 1.333 135 F CB 0.339 39.076 39.000 -0.438 0.000 1.091 135 F HN 0.218 nan 8.300 nan 0.000 0.606 136 H N 1.026 120.213 119.070 0.195 0.000 2.661 136 H HA 0.176 4.731 4.556 -0.000 0.000 0.290 136 H C 0.087 175.479 175.328 0.107 0.000 1.082 136 H CA -0.408 55.720 56.048 0.134 0.000 1.234 136 H CB 0.988 30.824 29.762 0.123 0.000 1.387 136 H HN 0.078 nan 8.280 nan 0.000 0.476 137 D N 1.931 122.422 120.400 0.151 0.000 2.182 137 D HA -0.145 4.495 4.640 -0.000 0.000 0.201 137 D C 1.162 177.545 176.300 0.137 0.000 0.986 137 D CA 1.071 55.137 54.000 0.111 0.000 0.847 137 D CB 0.264 41.098 40.800 0.057 0.000 0.942 137 D HN 0.531 nan 8.370 nan 0.000 0.467 138 D N 0.081 120.560 120.400 0.131 0.000 2.117 138 D HA -0.088 4.552 4.640 -0.000 0.000 0.197 138 D C 2.265 178.627 176.300 0.104 0.000 0.987 138 D CA 0.486 54.546 54.000 0.101 0.000 0.829 138 D CB -0.211 40.637 40.800 0.081 0.000 0.961 138 D HN 0.283 nan 8.370 nan 0.000 0.460 139 I N -0.137 120.511 120.570 0.130 0.000 2.202 139 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 139 I C 2.336 178.512 176.117 0.097 0.000 1.091 139 I CA 0.959 62.323 61.300 0.107 0.000 1.368 139 I CB -0.270 37.804 38.000 0.123 0.000 1.058 139 I HN 0.051 nan 8.210 nan 0.000 0.410 140 H N 1.244 120.349 119.070 0.058 0.000 2.319 140 H HA -0.228 4.328 4.556 -0.000 0.000 0.297 140 H C 1.817 177.159 175.328 0.023 0.000 1.097 140 H CA 2.240 58.308 56.048 0.032 0.000 1.285 140 H CB 0.042 29.814 29.762 0.017 0.000 1.368 140 H HN 0.236 nan 8.280 nan 0.000 0.495 141 D N -0.171 120.328 120.400 0.166 0.000 2.149 141 D HA -0.142 4.498 4.640 -0.000 0.000 0.198 141 D C 2.206 178.529 176.300 0.039 0.000 0.990 141 D CA 1.251 55.311 54.000 0.101 0.000 0.839 141 D CB -0.586 40.265 40.800 0.086 0.000 0.948 141 D HN 0.556 nan 8.370 nan 0.000 0.460 142 A N 0.520 123.357 122.820 0.029 0.000 1.898 142 A HA -0.106 4.213 4.320 -0.000 0.000 0.216 142 A C 2.385 179.958 177.584 -0.019 0.000 1.181 142 A CA 0.839 52.883 52.037 0.011 0.000 0.620 142 A CB -0.770 18.242 19.000 0.020 0.000 0.819 142 A HN 0.199 nan 8.150 nan 0.000 0.442 143 L N -0.581 120.608 121.223 -0.057 0.000 2.042 143 L HA -0.199 4.141 4.340 -0.000 0.000 0.210 143 L C 2.708 179.519 176.870 -0.098 0.000 1.076 143 L CA 1.430 56.210 54.840 -0.100 0.000 0.749 143 L CB -0.504 41.441 42.059 -0.190 0.000 0.893 143 L HN 0.349 nan 8.230 nan 0.000 0.432 144 E N 0.060 120.198 120.200 -0.103 0.000 2.072 144 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 144 E C 2.373 178.961 176.600 -0.019 0.000 0.985 144 E CA 1.061 57.430 56.400 -0.052 0.000 0.801 144 E CB -0.223 29.478 29.700 0.001 0.000 0.750 144 E HN 0.475 nan 8.360 nan 0.000 0.452 145 L N 0.440 121.657 121.223 -0.009 0.000 2.046 145 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 145 L C 2.859 179.726 176.870 -0.006 0.000 1.077 145 L CA 1.200 56.039 54.840 -0.001 0.000 0.747 145 L CB -0.293 41.770 42.059 0.006 0.000 0.896 145 L HN 0.079 nan 8.230 nan 0.000 0.432 146 R N 0.118 120.610 120.500 -0.012 0.000 2.073 146 R HA -0.220 4.120 4.340 -0.000 0.000 0.234 146 R C 2.472 178.764 176.300 -0.014 0.000 1.134 146 R CA 1.718 57.812 56.100 -0.011 0.000 0.952 146 R CB -0.159 30.132 30.300 -0.015 0.000 0.850 146 R HN 0.216 nan 8.270 nan 0.000 0.433 147 R N 0.524 121.011 120.500 -0.021 0.000 2.075 147 R HA -0.154 4.185 4.340 -0.000 0.000 0.232 147 R C 2.185 178.478 176.300 -0.012 0.000 1.126 147 R CA 1.854 57.942 56.100 -0.020 0.000 0.963 147 R CB -0.203 30.079 30.300 -0.030 0.000 0.858 147 R HN 0.350 nan 8.270 nan 0.000 0.435 148 E N -0.040 120.154 120.200 -0.009 0.000 2.085 148 E HA -0.222 4.127 4.350 -0.000 0.000 0.194 148 E C 1.699 178.298 176.600 -0.003 0.000 0.994 148 E CA 1.403 57.801 56.400 -0.004 0.000 0.801 148 E CB -0.131 29.570 29.700 0.000 0.000 0.743 148 E HN 0.478 nan 8.360 nan 0.000 0.453 149 A N 0.815 123.633 122.820 -0.003 0.000 1.930 149 A HA -0.112 4.208 4.320 -0.000 0.000 0.217 149 A C 2.146 179.729 177.584 -0.002 0.000 1.175 149 A CA 1.152 53.188 52.037 -0.001 0.000 0.627 149 A CB -0.510 18.490 19.000 -0.000 0.000 0.815 149 A HN 0.332 nan 8.150 nan 0.000 0.443 150 I N -0.541 120.027 120.570 -0.004 0.000 2.179 150 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 150 I C 2.624 178.738 176.117 -0.005 0.000 1.088 150 I CA 1.564 62.861 61.300 -0.005 0.000 1.357 150 I CB -0.277 37.718 38.000 -0.008 0.000 1.051 150 I HN 0.381 nan 8.210 nan 0.000 0.409 151 E N 1.648 121.845 120.200 -0.005 0.000 2.097 151 E HA -0.307 4.043 4.350 -0.000 0.000 0.196 151 E C 2.121 178.719 176.600 -0.003 0.000 1.000 151 E CA 1.693 58.090 56.400 -0.005 0.000 0.804 151 E CB -0.089 29.609 29.700 -0.004 0.000 0.740 151 E HN 0.407 nan 8.360 nan 0.000 0.454 152 K N 0.298 120.696 120.400 -0.002 0.000 2.025 152 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 152 K C 2.018 178.618 176.600 -0.001 0.000 1.049 152 K CA 1.677 57.964 56.287 -0.001 0.000 0.933 152 K CB -0.232 32.267 32.500 -0.000 0.000 0.714 152 K HN -0.022 nan 8.250 nan 0.000 0.438 153 D N 0.199 120.598 120.400 -0.002 0.000 2.092 153 D HA -0.161 4.479 4.640 -0.000 0.000 0.193 153 D C 1.826 178.125 176.300 -0.002 0.000 0.994 153 D CA 1.552 55.551 54.000 -0.002 0.000 0.828 153 D CB -0.113 40.686 40.800 -0.002 0.000 0.963 153 D HN 0.058 nan 8.370 nan 0.000 0.450 154 V N 0.410 120.322 119.914 -0.003 0.000 2.295 154 V HA -0.183 3.936 4.120 -0.000 0.000 0.246 154 V C 2.739 178.831 176.094 -0.004 0.000 1.049 154 V CA 2.035 64.333 62.300 -0.004 0.000 1.024 154 V CB -0.624 31.195 31.823 -0.006 0.000 0.648 154 V HN 0.216 nan 8.190 nan 0.000 0.447 155 R N 0.165 120.663 120.500 -0.003 0.000 2.073 155 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 155 R C 1.211 177.510 176.300 -0.002 0.000 1.134 155 R CA 1.200 57.298 56.100 -0.003 0.000 0.952 155 R CB 0.039 30.338 30.300 -0.002 0.000 0.850 155 R HN 0.642 nan 8.270 nan 0.000 0.433 156 E N 0.000 120.199 120.200 -0.002 0.000 2.725 156 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 156 E CA 0.000 56.399 56.400 -0.001 0.000 0.976 156 E CB 0.000 29.700 29.700 -0.001 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440