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 1y4j_1_A DATA FIRST_RESID 28 DATA SEQUENCE TSMVQLQGGR FLMGTNSPDS RDGEGPVREA TVKPFAIDIF PVTNKDFRDF DATA SEQUENCE VREKKYRTEA EMFGWSFVFE DFVSDELRNK AXQPMKSVLW WLPVEKAFWR DATA SEQUENCE QPAGPGSGIR ERLEHPVLHV SWNDARAYcA WRGKRLPTEE EWEFAARGGL DATA SEQUENCE KGQVYPWGNW FQPNRTNLWQ GKFPKGDKAE DGFHGVSPVN AFPAQNNYGL DATA SEQUENCE YDLLGNVWEW TASPYQAAEQ DMRVLRGASW IDTADGSANH RARVTTRMGN DATA SEQUENCE TPDSASDNLG FRcAADA 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 28 T HA 0.000 nan 4.350 nan 0.000 0.228 28 T C 0.000 174.717 174.700 0.028 0.000 1.109 28 T CA 0.000 62.105 62.100 0.009 0.000 1.349 28 T CB 0.000 68.864 68.868 -0.008 0.000 0.612 29 S N 0.120 115.838 115.700 0.030 0.000 2.575 29 S HA 0.476 4.946 4.470 -0.001 0.000 0.215 29 S C 0.607 175.228 174.600 0.036 0.000 0.966 29 S CA -0.179 58.058 58.200 0.061 0.000 0.911 29 S CB -0.362 62.881 63.200 0.072 0.000 0.780 29 S HN 0.537 nan 8.310 nan 0.000 0.514 30 M N 0.759 120.360 119.600 0.001 0.000 2.631 30 M HA 0.556 5.036 4.480 -0.001 0.000 0.288 30 M C -1.628 174.635 176.300 -0.061 0.000 1.260 30 M CA -0.837 54.447 55.300 -0.026 0.000 0.842 30 M CB 2.514 35.102 32.600 -0.020 0.000 1.743 30 M HN -0.187 nan 8.290 nan 0.000 0.461 31 V N 1.696 121.548 119.914 -0.103 0.000 2.487 31 V HA 0.311 4.431 4.120 -0.001 0.000 0.298 31 V C -0.530 175.426 176.094 -0.230 0.000 1.028 31 V CA -0.879 61.330 62.300 -0.151 0.000 0.860 31 V CB 1.819 33.543 31.823 -0.165 0.000 0.991 31 V HN 0.696 nan 8.190 nan 0.000 0.427 32 Q N 4.686 124.357 119.800 -0.215 0.000 2.288 32 Q HA 0.550 4.890 4.340 -0.001 0.000 0.258 32 Q C -0.890 174.897 176.000 -0.355 0.000 0.957 32 Q CA 0.013 55.662 55.803 -0.256 0.000 0.919 32 Q CB 1.891 30.531 28.738 -0.163 0.000 1.185 32 Q HN 0.576 nan 8.270 nan 0.000 0.408 33 L N 2.196 123.116 121.223 -0.506 0.000 2.346 33 L HA 0.259 4.599 4.340 -0.001 0.000 0.274 33 L C 1.184 177.844 176.870 -0.349 0.000 1.007 33 L CA -0.745 53.774 54.840 -0.534 0.000 0.818 33 L CB 1.659 43.237 42.059 -0.802 0.000 1.284 33 L HN 0.391 nan 8.230 nan 0.000 0.424 34 Q N 1.712 121.400 119.800 -0.186 0.000 2.245 34 Q HA 0.129 4.469 4.340 -0.001 0.000 0.201 34 Q C 1.167 177.092 176.000 -0.124 0.000 0.955 34 Q CA 0.893 56.638 55.803 -0.097 0.000 0.870 34 Q CB 0.141 28.868 28.738 -0.018 0.000 0.945 34 Q HN 0.964 nan 8.270 nan 0.000 0.461 35 G N -0.344 108.291 108.800 -0.275 0.000 2.512 35 G HA2 -0.001 3.959 3.960 -0.001 0.000 0.254 35 G HA3 -0.001 3.959 3.960 -0.001 0.000 0.254 35 G C 0.401 175.108 174.900 -0.322 0.000 1.199 35 G CA 0.129 44.782 45.100 -0.745 0.000 0.941 35 G HN 1.016 nan 8.290 nan 0.000 0.569 36 G N -1.414 107.281 108.800 -0.175 0.000 2.378 36 G HA2 0.334 4.293 3.960 -0.001 0.000 0.198 36 G HA3 0.334 4.293 3.960 -0.001 0.000 0.198 36 G C -0.228 174.781 174.900 0.182 0.000 1.223 36 G CA 0.474 45.607 45.100 0.056 0.000 1.088 36 G HN 1.267 nan 8.290 nan 0.000 0.530 37 R N -0.137 120.508 120.500 0.242 0.000 2.428 37 R HA 0.708 5.047 4.340 -0.001 0.000 0.294 37 R C -0.256 176.315 176.300 0.453 0.000 1.000 37 R CA -0.000 56.261 56.100 0.269 0.000 0.960 37 R CB 0.924 31.308 30.300 0.140 0.000 1.076 37 R HN 0.853 nan 8.270 nan 0.000 0.475 38 F N -0.923 119.143 119.950 0.192 0.000 2.668 38 F HA 0.435 4.962 4.527 -0.001 0.000 0.309 38 F C -1.615 174.258 175.800 0.121 0.000 1.117 38 F CA -1.480 56.632 58.000 0.187 0.000 0.951 38 F CB 1.102 40.281 39.000 0.298 0.000 1.323 38 F HN 0.169 nan 8.300 nan 0.000 0.451 39 L N 3.994 125.221 121.223 0.006 0.000 2.283 39 L HA 0.393 4.733 4.340 -0.001 0.000 0.287 39 L C -0.016 176.790 176.870 -0.107 0.000 1.073 39 L CA -0.219 54.557 54.840 -0.107 0.000 0.822 39 L CB 1.064 43.122 42.059 -0.002 0.000 1.186 39 L HN 0.741 nan 8.230 nan 0.000 0.436 40 M N 2.966 122.378 119.600 -0.313 0.000 2.367 40 M HA 0.633 5.113 4.480 -0.001 0.000 0.339 40 M C 0.560 176.846 176.300 -0.023 0.000 1.177 40 M CA 0.423 55.651 55.300 -0.120 0.000 1.068 40 M CB 1.437 33.881 32.600 -0.260 0.000 1.602 40 M HN 0.720 nan 8.290 nan 0.000 0.457 41 G N 1.676 110.508 108.800 0.052 0.000 2.725 41 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.220 41 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.220 41 G C -0.748 174.153 174.900 0.002 0.000 1.357 41 G CA -0.230 44.886 45.100 0.027 0.000 0.866 41 G HN 0.958 nan 8.290 nan 0.000 0.548 42 T N -1.082 113.464 114.554 -0.013 0.000 2.923 42 T HA 0.599 4.949 4.350 -0.001 0.000 0.311 42 T C 0.290 174.970 174.700 -0.033 0.000 1.183 42 T CA -0.004 62.076 62.100 -0.034 0.000 1.020 42 T CB 1.470 70.306 68.868 -0.054 0.000 1.165 42 T HN 0.568 nan 8.240 nan 0.000 0.482 43 N N 1.702 120.379 118.700 -0.038 0.000 2.270 43 N HA 0.122 4.862 4.740 -0.001 0.000 0.198 43 N C 0.394 175.881 175.510 -0.038 0.000 1.117 43 N CA 0.018 53.048 53.050 -0.034 0.000 0.845 43 N CB 0.587 39.056 38.487 -0.030 0.000 0.980 43 N HN 0.548 nan 8.380 nan 0.000 0.486 44 S N 2.478 118.148 115.700 -0.050 0.000 2.563 44 S HA 0.026 4.496 4.470 -0.001 0.000 0.294 44 S C -1.067 173.508 174.600 -0.042 0.000 1.279 44 S CA -0.914 57.253 58.200 -0.055 0.000 1.069 44 S CB 0.825 63.981 63.200 -0.074 0.000 0.828 44 S HN 0.163 nan 8.310 nan 0.000 0.497 45 P HA -0.055 nan 4.420 nan 0.000 0.226 45 P C 0.314 177.596 177.300 -0.029 0.000 1.153 45 P CA 0.804 63.886 63.100 -0.030 0.000 0.777 45 P CB -0.179 31.505 31.700 -0.027 0.000 0.794 46 D N -0.538 119.841 120.400 -0.035 0.000 2.336 46 D HA -0.014 4.626 4.640 -0.001 0.000 0.228 46 D C 0.265 176.549 176.300 -0.028 0.000 1.120 46 D CA -0.286 53.694 54.000 -0.034 0.000 0.839 46 D CB -0.773 40.002 40.800 -0.040 0.000 0.932 46 D HN 0.079 nan 8.370 nan 0.000 0.509 47 S N 0.387 116.073 115.700 -0.024 0.000 2.549 47 S HA 0.462 4.932 4.470 -0.001 0.000 0.279 47 S C 0.235 174.836 174.600 0.002 0.000 1.321 47 S CA -0.833 57.360 58.200 -0.011 0.000 1.054 47 S CB 1.085 64.278 63.200 -0.012 0.000 0.899 47 S HN 0.450 nan 8.310 nan 0.000 0.497 48 R N 0.107 120.622 120.500 0.024 0.000 2.808 48 R HA 0.657 4.997 4.340 -0.001 0.000 0.272 48 R C -0.869 175.475 176.300 0.074 0.000 0.995 48 R CA -0.518 55.602 56.100 0.034 0.000 0.917 48 R CB -0.083 30.224 30.300 0.011 0.000 1.217 48 R HN 0.488 nan 8.270 nan 0.000 0.471 49 D N 0.554 120.998 120.400 0.074 0.000 2.708 49 D HA -0.141 4.498 4.640 -0.001 0.000 0.236 49 D C 0.723 177.093 176.300 0.117 0.000 1.146 49 D CA 2.274 56.347 54.000 0.122 0.000 0.662 49 D CB -1.154 39.757 40.800 0.184 0.000 1.059 49 D HN 1.257 nan 8.370 nan 0.000 0.428 50 G N -0.356 108.477 108.800 0.055 0.000 2.157 50 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.248 50 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.248 50 G C 0.875 175.799 174.900 0.041 0.000 0.979 50 G CA 0.627 45.745 45.100 0.029 0.000 0.650 50 G HN 0.522 nan 8.290 nan 0.000 0.529 51 E N 0.019 120.251 120.200 0.053 0.000 2.118 51 E HA 0.065 4.415 4.350 -0.001 0.000 0.195 51 E C 1.779 178.390 176.600 0.020 0.000 0.992 51 E CA 0.992 57.419 56.400 0.045 0.000 0.804 51 E CB -0.017 29.707 29.700 0.041 0.000 0.741 51 E HN 0.645 nan 8.360 nan 0.000 0.458 52 G N 0.789 109.593 108.800 0.007 0.000 2.537 52 G HA2 0.424 4.384 3.960 -0.001 0.000 0.323 52 G HA3 0.424 4.384 3.960 -0.001 0.000 0.323 52 G C -2.514 172.378 174.900 -0.013 0.000 1.207 52 G CA -1.047 44.049 45.100 -0.007 0.000 0.976 52 G HN -0.071 nan 8.290 nan 0.000 0.487 53 P HA 0.385 nan 4.420 nan 0.000 0.297 53 P C -0.262 177.022 177.300 -0.028 0.000 1.307 53 P CA -0.556 62.530 63.100 -0.023 0.000 0.773 53 P CB 0.931 32.616 31.700 -0.025 0.000 1.265 54 V N 1.874 121.769 119.914 -0.031 0.000 2.529 54 V HA 0.186 4.306 4.120 -0.001 0.000 0.292 54 V C 0.975 177.038 176.094 -0.051 0.000 1.028 54 V CA 0.340 62.617 62.300 -0.039 0.000 1.074 54 V CB -0.667 31.135 31.823 -0.034 0.000 0.958 54 V HN 0.647 nan 8.190 nan 0.000 0.481 55 R N 3.551 124.005 120.500 -0.077 0.000 2.668 55 R HA 0.499 4.839 4.340 -0.001 0.000 0.272 55 R C -0.815 175.390 176.300 -0.157 0.000 1.019 55 R CA -0.863 55.181 56.100 -0.093 0.000 0.894 55 R CB 1.750 32.003 30.300 -0.078 0.000 1.228 55 R HN 0.670 nan 8.270 nan 0.000 0.460 56 E N 1.688 121.807 120.200 -0.135 0.000 2.290 56 E HA 0.444 4.793 4.350 -0.001 0.000 0.277 56 E C -0.966 175.512 176.600 -0.203 0.000 1.035 56 E CA -0.246 56.050 56.400 -0.173 0.000 0.873 56 E CB 1.026 30.676 29.700 -0.084 0.000 1.029 56 E HN 0.646 nan 8.360 nan 0.000 0.419 57 A N 3.599 126.205 122.820 -0.356 0.000 2.354 57 A HA 0.616 4.935 4.320 -0.001 0.000 0.321 57 A C -0.641 176.900 177.584 -0.072 0.000 1.125 57 A CA -0.637 51.253 52.037 -0.245 0.000 0.799 57 A CB 2.080 20.870 19.000 -0.351 0.000 1.293 57 A HN 0.582 nan 8.150 nan 0.000 0.452 58 T N 1.048 115.625 114.554 0.039 0.000 2.807 58 T HA 0.590 4.940 4.350 -0.001 0.000 0.279 58 T C -0.556 174.204 174.700 0.100 0.000 0.993 58 T CA -0.290 61.866 62.100 0.093 0.000 0.970 58 T CB 1.047 69.940 68.868 0.042 0.000 0.950 58 T HN 1.343 nan 8.240 nan 0.000 0.441 59 V N 1.157 121.113 119.914 0.069 0.000 2.656 59 V HA 0.668 4.788 4.120 -0.001 0.000 0.307 59 V C -0.302 175.748 176.094 -0.074 0.000 1.051 59 V CA -1.321 60.950 62.300 -0.048 0.000 0.893 59 V CB 1.524 33.246 31.823 -0.169 0.000 0.999 59 V HN 0.700 nan 8.190 nan 0.000 0.426 60 K N 3.252 123.627 120.400 -0.040 0.000 2.219 60 K HA 0.409 4.729 4.320 -0.001 0.000 0.258 60 K C -2.502 174.136 176.600 0.064 0.000 1.008 60 K CA -1.399 54.887 56.287 -0.001 0.000 0.928 60 K CB 0.245 32.749 32.500 0.007 0.000 0.983 60 K HN 0.520 nan 8.250 nan 0.000 0.484 61 P HA -0.068 nan 4.420 nan 0.000 0.265 61 P C -1.046 176.358 177.300 0.173 0.000 1.187 61 P CA 0.495 63.622 63.100 0.045 0.000 0.766 61 P CB 0.169 31.862 31.700 -0.012 0.000 0.820 62 F N -0.191 119.694 119.950 -0.109 0.000 2.741 62 F HA 0.812 5.338 4.527 -0.000 0.000 0.313 62 F C -1.664 174.095 175.800 -0.068 0.000 1.153 62 F CA -1.590 56.367 58.000 -0.072 0.000 0.931 62 F CB 0.789 39.754 39.000 -0.058 0.000 1.335 62 F HN 0.342 nan 8.300 nan 0.000 0.460 63 A N 1.872 124.662 122.820 -0.049 0.000 2.340 63 A HA 0.868 5.188 4.320 -0.001 0.000 0.331 63 A C -1.480 176.111 177.584 0.013 0.000 1.140 63 A CA -0.901 51.045 52.037 -0.151 0.000 0.801 63 A CB 1.412 20.375 19.000 -0.062 0.000 1.234 63 A HN 1.021 nan 8.150 nan 0.000 0.469 64 I N 0.614 121.145 120.570 -0.065 0.000 2.769 64 I HA 0.318 4.487 4.170 -0.001 0.000 0.298 64 I C -1.248 174.881 176.117 0.021 0.000 1.128 64 I CA -0.775 60.565 61.300 0.068 0.000 1.031 64 I CB 2.066 40.147 38.000 0.135 0.000 1.235 64 I HN 0.607 nan 8.210 nan 0.000 0.423 65 D N 6.221 126.662 120.400 0.068 0.000 2.455 65 D HA 0.142 4.782 4.640 -0.001 0.000 0.241 65 D C 1.258 177.550 176.300 -0.013 0.000 1.138 65 D CA 0.387 54.418 54.000 0.051 0.000 0.877 65 D CB 1.268 42.129 40.800 0.101 0.000 1.187 65 D HN 0.369 nan 8.370 nan 0.000 0.451 66 I N 1.126 121.649 120.570 -0.079 0.000 2.286 66 I HA -0.184 3.986 4.170 -0.001 0.000 0.248 66 I C 0.575 176.431 176.117 -0.436 0.000 1.115 66 I CA 1.096 62.226 61.300 -0.283 0.000 1.392 66 I CB 0.001 37.729 38.000 -0.454 0.000 1.065 66 I HN 0.182 nan 8.210 nan 0.000 0.418 67 F N -0.470 119.505 119.950 0.041 0.000 2.579 67 F HA 0.470 4.997 4.527 -0.001 0.000 0.324 67 F C -2.308 173.495 175.800 0.005 0.000 1.058 67 F CA -3.041 54.970 58.000 0.019 0.000 0.944 67 F CB 0.367 39.336 39.000 -0.052 0.000 1.245 67 F HN -0.409 nan 8.300 nan 0.000 0.477 68 P HA 0.031 nan 4.420 nan 0.000 0.268 68 P C -0.690 176.562 177.300 -0.080 0.000 1.208 68 P CA -0.177 62.949 63.100 0.043 0.000 0.777 68 P CB 0.402 32.136 31.700 0.057 0.000 0.875 69 V N 2.393 122.089 119.914 -0.363 0.000 2.540 69 V HA 0.068 4.188 4.120 -0.001 0.000 0.297 69 V C 1.116 177.027 176.094 -0.305 0.000 1.024 69 V CA 0.491 62.504 62.300 -0.480 0.000 1.105 69 V CB -0.133 31.006 31.823 -1.140 0.000 0.938 69 V HN 0.724 nan 8.190 nan 0.000 0.482 70 T N 1.944 116.414 114.554 -0.140 0.000 2.862 70 T HA 0.253 4.602 4.350 -0.001 0.000 0.276 70 T C 1.135 175.856 174.700 0.036 0.000 0.974 70 T CA -0.714 61.360 62.100 -0.043 0.000 0.966 70 T CB 0.838 69.690 68.868 -0.025 0.000 1.072 70 T HN 0.476 nan 8.240 nan 0.000 0.538 71 N N 0.423 119.189 118.700 0.111 0.000 2.069 71 N HA -0.131 4.609 4.740 -0.001 0.000 0.191 71 N C 1.778 177.437 175.510 0.248 0.000 1.031 71 N CA 1.424 54.616 53.050 0.238 0.000 0.852 71 N CB -0.433 38.206 38.487 0.255 0.000 1.018 71 N HN 0.762 nan 8.380 nan 0.000 0.423 72 K N 1.098 121.596 120.400 0.163 0.000 2.044 72 K HA -0.173 4.146 4.320 -0.001 0.000 0.210 72 K C 1.138 177.847 176.600 0.181 0.000 1.049 72 K CA 1.755 58.135 56.287 0.155 0.000 0.927 72 K CB -0.006 32.550 32.500 0.092 0.000 0.713 72 K HN -0.002 nan 8.250 nan 0.000 0.443 73 D N 0.049 120.548 120.400 0.166 0.000 2.092 73 D HA -0.190 4.449 4.640 -0.001 0.000 0.193 73 D C 1.720 178.223 176.300 0.338 0.000 0.994 73 D CA 1.196 55.346 54.000 0.250 0.000 0.828 73 D CB -0.400 40.499 40.800 0.165 0.000 0.963 73 D HN 0.232 nan 8.370 nan 0.000 0.450 74 F N 1.249 121.203 119.950 0.007 0.000 2.234 74 F HA -0.063 4.464 4.527 -0.001 0.000 0.299 74 F C 2.444 178.144 175.800 -0.167 0.000 1.087 74 F CA 0.988 58.935 58.000 -0.088 0.000 1.340 74 F CB 0.028 38.779 39.000 -0.416 0.000 1.031 74 F HN -0.211 nan 8.300 nan 0.000 0.500 75 R N 0.424 120.961 120.500 0.062 0.000 2.083 75 R HA -0.192 4.148 4.340 -0.001 0.000 0.237 75 R C 1.906 178.259 176.300 0.089 0.000 1.137 75 R CA 2.227 58.452 56.100 0.208 0.000 0.951 75 R CB -0.555 29.984 30.300 0.397 0.000 0.851 75 R HN 0.186 nan 8.270 nan 0.000 0.434 76 D N -0.068 120.408 120.400 0.127 0.000 2.123 76 D HA -0.206 4.433 4.640 -0.001 0.000 0.196 76 D C 1.576 177.808 176.300 -0.114 0.000 0.992 76 D CA 1.204 55.272 54.000 0.114 0.000 0.833 76 D CB -0.392 40.572 40.800 0.274 0.000 0.954 76 D HN 0.245 nan 8.370 nan 0.000 0.455 77 F N 1.521 121.175 119.950 -0.492 0.000 2.102 77 F HA -0.179 4.348 4.527 -0.001 0.000 0.298 77 F C 2.102 177.384 175.800 -0.863 0.000 1.105 77 F CA 0.944 58.174 58.000 -1.283 0.000 1.239 77 F CB -0.518 37.874 39.000 -1.014 0.000 0.991 77 F HN -0.202 nan 8.300 nan 0.000 0.474 78 V N 1.586 121.003 119.914 -0.827 0.000 2.358 78 V HA -0.257 3.863 4.120 -0.001 0.000 0.246 78 V C 2.641 178.525 176.094 -0.349 0.000 1.047 78 V CA 2.058 63.981 62.300 -0.629 0.000 1.035 78 V CB -0.690 31.041 31.823 -0.154 0.000 0.658 78 V HN 0.287 nan 8.190 nan 0.000 0.452 79 R N 0.082 120.464 120.500 -0.197 0.000 2.082 79 R HA -0.260 4.080 4.340 -0.001 0.000 0.234 79 R C 2.382 178.588 176.300 -0.156 0.000 1.136 79 R CA 2.188 58.228 56.100 -0.099 0.000 0.935 79 R CB -0.463 29.828 30.300 -0.015 0.000 0.842 79 R HN 0.708 nan 8.270 nan 0.000 0.430 80 E N 0.686 120.751 120.200 -0.224 0.000 2.072 80 E HA -0.145 4.204 4.350 -0.001 0.000 0.191 80 E C 1.321 177.772 176.600 -0.248 0.000 0.985 80 E CA 1.188 57.487 56.400 -0.167 0.000 0.801 80 E CB 0.254 29.937 29.700 -0.029 0.000 0.750 80 E HN -0.032 nan 8.360 nan 0.000 0.452 81 K N 0.590 120.687 120.400 -0.505 0.000 2.374 81 K HA 0.094 4.413 4.320 -0.001 0.000 0.196 81 K C -0.251 176.159 176.600 -0.317 0.000 1.023 81 K CA 0.118 56.148 56.287 -0.428 0.000 1.103 81 K CB 0.458 32.576 32.500 -0.638 0.000 0.848 81 K HN 0.142 nan 8.250 nan 0.000 0.528 82 K N 0.754 120.979 120.400 -0.292 0.000 3.278 82 K HA -0.249 4.071 4.320 -0.001 0.000 0.270 82 K C -0.549 175.941 176.600 -0.184 0.000 0.955 82 K CA 0.462 56.639 56.287 -0.183 0.000 0.723 82 K CB -1.879 30.552 32.500 -0.114 0.000 1.382 82 K HN 0.188 nan 8.250 nan 0.000 0.461 83 Y N 1.260 121.294 120.300 -0.444 0.000 2.336 83 Y HA 0.242 4.792 4.550 -0.001 0.000 0.335 83 Y C 0.381 176.198 175.900 -0.139 0.000 1.046 83 Y CA -0.862 57.002 58.100 -0.394 0.000 1.198 83 Y CB 0.790 38.764 38.460 -0.811 0.000 1.182 83 Y HN 0.148 nan 8.280 nan 0.000 0.502 84 R N 4.673 124.766 120.500 -0.679 0.000 2.295 84 R HA 0.325 4.664 4.340 -0.001 0.000 0.324 84 R C -0.340 175.553 176.300 -0.679 0.000 0.968 84 R CA -0.429 55.407 56.100 -0.441 0.000 0.837 84 R CB 0.563 30.667 30.300 -0.327 0.000 1.133 84 R HN 0.869 nan 8.270 nan 0.000 0.450 85 T N 0.273 114.732 114.554 -0.158 0.000 2.813 85 T HA 0.077 4.427 4.350 -0.001 0.000 0.297 85 T C 1.004 175.670 174.700 -0.057 0.000 1.036 85 T CA -0.536 61.610 62.100 0.077 0.000 1.044 85 T CB 1.050 70.202 68.868 0.473 0.000 0.993 85 T HN 0.656 nan 8.240 nan 0.000 0.535 86 E N 0.728 120.932 120.200 0.006 0.000 2.110 86 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 86 E C 2.478 178.993 176.600 -0.141 0.000 0.988 86 E CA 1.070 57.369 56.400 -0.168 0.000 0.804 86 E CB -0.416 29.279 29.700 -0.007 0.000 0.745 86 E HN 0.813 nan 8.360 nan 0.000 0.458 87 A N 1.558 124.436 122.820 0.098 0.000 1.940 87 A HA -0.252 4.068 4.320 -0.001 0.000 0.219 87 A C 1.893 179.463 177.584 -0.023 0.000 1.176 87 A CA 1.535 53.626 52.037 0.091 0.000 0.631 87 A CB -0.377 18.727 19.000 0.173 0.000 0.814 87 A HN 0.187 nan 8.150 nan 0.000 0.446 88 E N -0.819 119.325 120.200 -0.093 0.000 2.152 88 E HA -0.102 4.248 4.350 -0.001 0.000 0.192 88 E C 2.056 178.522 176.600 -0.223 0.000 0.983 88 E CA 1.223 57.471 56.400 -0.254 0.000 0.818 88 E CB -0.208 29.288 29.700 -0.341 0.000 0.758 88 E HN 0.674 nan 8.360 nan 0.000 0.467 89 M N -0.318 119.117 119.600 -0.274 0.000 2.193 89 M HA -0.045 4.434 4.480 -0.001 0.000 0.265 89 M C 1.672 177.804 176.300 -0.279 0.000 1.071 89 M CA 1.135 56.239 55.300 -0.326 0.000 1.140 89 M CB -0.115 32.203 32.600 -0.470 0.000 1.369 89 M HN 0.071 nan 8.290 nan 0.000 0.423 90 F N 0.560 120.443 119.950 -0.112 0.000 2.269 90 F HA 0.041 4.567 4.527 -0.001 0.000 0.301 90 F C 2.040 177.835 175.800 -0.009 0.000 1.082 90 F CA 1.254 59.193 58.000 -0.103 0.000 1.360 90 F CB -1.136 37.671 39.000 -0.321 0.000 1.041 90 F HN 0.399 nan 8.300 nan 0.000 0.512 91 G N -1.211 107.653 108.800 0.106 0.000 2.143 91 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.249 91 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.249 91 G C -0.042 175.011 174.900 0.256 0.000 0.981 91 G CA 0.213 45.388 45.100 0.124 0.000 0.665 91 G HN 0.497 nan 8.290 nan 0.000 0.528 92 W N -1.344 119.995 121.300 0.064 0.000 3.066 92 W HA 0.798 5.457 4.660 -0.001 0.000 0.330 92 W C -0.730 175.778 176.519 -0.017 0.000 1.253 92 W CA -0.578 56.770 57.345 0.004 0.000 1.187 92 W CB 0.935 30.366 29.460 -0.049 0.000 1.434 92 W HN 0.710 nan 8.180 nan 0.000 0.572 93 S N -0.002 115.794 115.700 0.159 0.000 2.615 93 S HA 0.709 5.179 4.470 -0.001 0.000 0.269 93 S C -1.982 172.791 174.600 0.289 0.000 1.161 93 S CA -0.501 57.676 58.200 -0.038 0.000 0.817 93 S CB 1.074 64.260 63.200 -0.024 0.000 1.131 93 S HN 0.282 nan 8.310 nan 0.000 0.467 94 F N 2.032 122.245 119.950 0.438 0.000 2.445 94 F HA 0.522 5.048 4.527 -0.001 0.000 0.359 94 F C 0.217 176.403 175.800 0.642 0.000 1.101 94 F CA -0.364 57.919 58.000 0.471 0.000 1.177 94 F CB 1.106 40.195 39.000 0.149 0.000 1.110 94 F HN 0.188 nan 8.300 nan 0.000 0.522 95 V N 5.115 125.571 119.914 0.903 0.000 2.540 95 V HA 0.243 4.362 4.120 -0.001 0.000 0.302 95 V C -0.336 176.262 176.094 0.840 0.000 1.035 95 V CA -1.268 61.545 62.300 0.855 0.000 0.873 95 V CB 1.719 33.909 31.823 0.611 0.000 0.992 95 V HN 0.483 nan 8.190 nan 0.000 0.428 96 F N 2.876 123.190 119.950 0.607 0.000 2.623 96 F HA 0.028 4.554 4.527 -0.001 0.000 0.383 96 F C 1.603 177.451 175.800 0.081 0.000 1.077 96 F CA 0.604 58.667 58.000 0.105 0.000 1.268 96 F CB 0.560 39.495 39.000 -0.109 0.000 1.053 96 F HN 0.848 nan 8.300 nan 0.000 0.571 97 E N 2.575 122.451 120.200 -0.538 0.000 2.070 97 E HA -0.288 4.062 4.350 -0.001 0.000 0.197 97 E C 1.397 177.899 176.600 -0.164 0.000 1.004 97 E CA 2.196 58.441 56.400 -0.258 0.000 0.805 97 E CB -0.103 29.417 29.700 -0.299 0.000 0.744 97 E HN 0.820 nan 8.360 nan 0.000 0.451 98 D N -0.919 119.258 120.400 -0.371 0.000 2.309 98 D HA -0.127 4.512 4.640 -0.001 0.000 0.212 98 D C 0.862 177.416 176.300 0.423 0.000 0.968 98 D CA 0.632 54.653 54.000 0.034 0.000 0.882 98 D CB -0.043 40.833 40.800 0.126 0.000 0.918 98 D HN 0.260 nan 8.370 nan 0.000 0.503 99 F N -0.051 120.085 119.950 0.311 0.000 2.776 99 F HA 0.147 4.674 4.527 -0.001 0.000 0.300 99 F C 0.722 176.655 175.800 0.223 0.000 1.116 99 F CA -0.443 57.740 58.000 0.305 0.000 1.375 99 F CB -0.571 38.666 39.000 0.395 0.000 1.109 99 F HN -0.294 nan 8.300 nan 0.000 0.585 100 V N 1.844 121.973 119.914 0.357 0.000 2.455 100 V HA 0.137 4.257 4.120 -0.001 0.000 0.273 100 V C 0.727 176.935 176.094 0.189 0.000 1.045 100 V CA -0.814 61.636 62.300 0.250 0.000 0.976 100 V CB 0.536 32.480 31.823 0.201 0.000 0.993 100 V HN 0.296 nan 8.190 nan 0.000 0.475 101 S N 3.312 119.107 115.700 0.157 0.000 2.600 101 S HA 0.110 4.580 4.470 -0.001 0.000 0.265 101 S C 0.816 175.472 174.600 0.094 0.000 1.325 101 S CA -0.471 57.800 58.200 0.119 0.000 1.002 101 S CB 0.871 64.126 63.200 0.092 0.000 0.921 101 S HN 0.684 nan 8.310 nan 0.000 0.554 102 D N 0.869 121.316 120.400 0.078 0.000 2.097 102 D HA -0.123 4.517 4.640 -0.001 0.000 0.195 102 D C 1.757 178.088 176.300 0.053 0.000 0.989 102 D CA 1.549 55.586 54.000 0.061 0.000 0.827 102 D CB -0.433 40.398 40.800 0.052 0.000 0.966 102 D HN 0.864 nan 8.370 nan 0.000 0.456 103 E N -0.054 120.176 120.200 0.050 0.000 2.130 103 E HA -0.194 4.156 4.350 -0.001 0.000 0.196 103 E C 2.073 178.701 176.600 0.047 0.000 0.998 103 E CA 0.517 56.942 56.400 0.042 0.000 0.806 103 E CB -0.015 29.708 29.700 0.037 0.000 0.738 103 E HN 0.042 nan 8.360 nan 0.000 0.459 104 L N 1.130 122.388 121.223 0.059 0.000 2.027 104 L HA -0.121 4.219 4.340 -0.001 0.000 0.206 104 L C 2.083 178.989 176.870 0.059 0.000 1.074 104 L CA 1.743 56.622 54.840 0.064 0.000 0.745 104 L CB -0.281 41.828 42.059 0.084 0.000 0.898 104 L HN -0.026 nan 8.230 nan 0.000 0.433 105 R N -0.445 120.091 120.500 0.061 0.000 2.235 105 R HA -0.034 4.305 4.340 -0.001 0.000 0.213 105 R C 2.014 178.338 176.300 0.039 0.000 1.059 105 R CA 0.908 57.038 56.100 0.051 0.000 0.997 105 R CB -0.957 29.374 30.300 0.053 0.000 0.884 105 R HN 0.664 nan 8.270 nan 0.000 0.462 106 N N 2.653 121.376 118.700 0.038 0.000 2.459 106 N HA -0.134 4.606 4.740 -0.001 0.000 0.181 106 N C 0.844 176.370 175.510 0.027 0.000 1.046 106 N CA 1.130 54.198 53.050 0.031 0.000 0.904 106 N CB -0.331 38.174 38.487 0.030 0.000 0.964 106 N HN 0.359 nan 8.380 nan 0.000 0.444 107 K N -0.645 119.773 120.400 0.031 0.000 2.602 107 K HA 0.737 5.057 4.320 -0.001 0.000 0.201 107 K C -0.704 175.913 176.600 0.029 0.000 1.070 107 K CA -0.398 55.905 56.287 0.027 0.000 1.026 107 K CB 0.667 33.184 32.500 0.028 0.000 1.534 107 K HN 0.295 nan 8.250 nan 0.000 0.560 111 P HA 0.124 nan 4.420 nan 0.000 0.268 111 P C -1.032 176.266 177.300 -0.004 0.000 1.208 111 P CA 0.166 63.266 63.100 0.000 0.000 0.777 111 P CB 0.541 32.239 31.700 -0.002 0.000 0.875 112 M N 1.102 120.703 119.600 0.003 0.000 2.268 112 M HA 0.331 4.811 4.480 -0.001 0.000 0.344 112 M C 0.305 176.606 176.300 0.001 0.000 1.106 112 M CA -0.667 54.634 55.300 0.003 0.000 1.010 112 M CB 1.965 34.581 32.600 0.027 0.000 1.649 112 M HN 0.277 nan 8.290 nan 0.000 0.443 113 K N 2.401 122.795 120.400 -0.009 0.000 2.234 113 K HA 0.348 4.668 4.320 -0.001 0.000 0.277 113 K C -0.165 176.445 176.600 0.017 0.000 1.038 113 K CA -0.375 55.906 56.287 -0.009 0.000 0.888 113 K CB 1.069 33.553 32.500 -0.027 0.000 1.091 113 K HN 0.775 nan 8.250 nan 0.000 0.467 114 S N 2.293 118.001 115.700 0.012 0.000 2.592 114 S HA 0.238 4.707 4.470 -0.001 0.000 0.271 114 S C -0.183 174.429 174.600 0.020 0.000 1.326 114 S CA -0.773 57.447 58.200 0.035 0.000 1.024 114 S CB 1.266 64.454 63.200 -0.020 0.000 0.921 114 S HN 0.321 nan 8.310 nan 0.000 0.527 115 V N 5.369 125.324 119.914 0.068 0.000 2.313 115 V HA 0.354 4.474 4.120 -0.001 0.000 0.278 115 V C 0.818 176.851 176.094 -0.102 0.000 1.017 115 V CA -0.562 61.726 62.300 -0.021 0.000 0.823 115 V CB -0.431 31.399 31.823 0.012 0.000 1.010 115 V HN 1.076 nan 8.190 nan 0.000 0.443 116 L N 2.526 123.578 121.223 -0.284 0.000 5.352 116 L HA -0.345 3.994 4.340 -0.001 0.000 0.053 116 L C 1.507 177.973 176.870 -0.672 0.000 2.872 116 L CA 2.454 56.867 54.840 -0.713 0.000 1.575 116 L CB -0.855 40.759 42.059 -0.741 0.000 2.871 116 L HN 0.619 nan 8.230 nan 0.000 0.934 117 W N -1.299 119.872 121.300 -0.215 0.000 3.256 117 W HA 0.154 4.814 4.660 -0.000 0.000 0.269 117 W C 0.717 176.841 176.519 -0.658 0.000 1.310 117 W CA -0.651 56.329 57.345 -0.609 0.000 1.673 117 W CB -0.023 28.911 29.460 -0.877 0.000 1.115 117 W HN 0.163 nan 8.180 nan 0.000 0.686 118 W N 1.082 122.402 121.300 0.033 0.000 2.706 118 W HA 0.578 5.238 4.660 -0.001 0.000 0.346 118 W C -0.524 176.096 176.519 0.168 0.000 1.071 118 W CA -1.596 55.827 57.345 0.129 0.000 1.206 118 W CB 0.886 30.414 29.460 0.113 0.000 1.413 118 W HN -0.536 nan 8.180 nan 0.000 0.542 119 L N 3.618 125.135 121.223 0.490 0.000 2.322 119 L HA 0.342 4.682 4.340 -0.001 0.000 0.279 119 L C -2.024 175.165 176.870 0.532 0.000 1.036 119 L CA -2.089 52.987 54.840 0.393 0.000 0.807 119 L CB 1.329 43.531 42.059 0.239 0.000 1.226 119 L HN -0.063 nan 8.230 nan 0.000 0.433 120 P HA 0.130 nan 4.420 nan 0.000 0.280 120 P C -0.780 176.578 177.300 0.097 0.000 1.300 120 P CA -0.137 62.992 63.100 0.048 0.000 0.785 120 P CB 0.924 32.248 31.700 -0.627 0.000 0.874 121 V N 4.545 124.620 119.914 0.267 0.000 2.384 121 V HA 0.182 4.302 4.120 -0.001 0.000 0.287 121 V C 0.719 176.954 176.094 0.235 0.000 1.020 121 V CA -0.694 61.736 62.300 0.216 0.000 0.850 121 V CB 1.150 33.117 31.823 0.240 0.000 0.987 121 V HN 0.450 nan 8.190 nan 0.000 0.436 122 E N 3.974 124.276 120.200 0.170 0.000 2.415 122 E HA 0.143 4.493 4.350 -0.001 0.000 0.263 122 E C 0.185 176.881 176.600 0.161 0.000 0.995 122 E CA 0.068 56.574 56.400 0.176 0.000 0.915 122 E CB 0.181 29.946 29.700 0.109 0.000 0.951 122 E HN 0.557 nan 8.360 nan 0.000 0.449 123 K N -0.288 120.211 120.400 0.165 0.000 3.230 123 K HA -0.228 4.091 4.320 -0.001 0.000 0.285 123 K C -0.628 176.131 176.600 0.265 0.000 1.196 123 K CA 0.368 56.759 56.287 0.174 0.000 0.838 123 K CB -1.460 31.120 32.500 0.134 0.000 1.262 123 K HN 0.535 nan 8.250 nan 0.000 0.492 124 A N 1.103 124.033 122.820 0.184 0.000 2.309 124 A HA 0.619 4.939 4.320 -0.001 0.000 0.290 124 A C 0.009 177.616 177.584 0.040 0.000 1.206 124 A CA -0.195 51.870 52.037 0.047 0.000 0.850 124 A CB -0.159 18.816 19.000 -0.042 0.000 1.118 124 A HN 0.398 nan 8.150 nan 0.000 0.523 125 F N 0.022 119.837 119.950 -0.225 0.000 3.090 125 F HA 0.562 5.088 4.527 -0.001 0.000 0.324 125 F C 0.810 176.695 175.800 0.142 0.000 1.189 125 F CA -1.380 56.584 58.000 -0.060 0.000 0.907 125 F CB 0.374 39.391 39.000 0.028 0.000 1.445 125 F HN 0.619 nan 8.300 nan 0.000 0.500 126 W N 0.966 122.366 121.300 0.167 0.000 2.342 126 W HA -0.050 4.610 4.660 -0.001 0.000 0.297 126 W C 1.358 177.779 176.519 -0.163 0.000 1.213 126 W CA 1.797 59.188 57.345 0.076 0.000 1.251 126 W CB -0.834 28.661 29.460 0.059 0.000 1.136 126 W HN 0.671 nan 8.180 nan 0.000 0.526 127 R N 0.771 120.283 120.500 -1.646 0.000 2.193 127 R HA -0.015 4.325 4.340 -0.001 0.000 0.213 127 R C 0.707 176.422 176.300 -0.975 0.000 1.055 127 R CA 0.923 56.060 56.100 -1.606 0.000 0.995 127 R CB -0.016 29.183 30.300 -1.834 0.000 0.893 127 R HN 0.297 nan 8.270 nan 0.000 0.459 128 Q N 0.047 119.232 119.800 -1.026 0.000 2.965 128 Q HA 0.197 4.536 4.340 -0.001 0.000 0.288 128 Q C -2.192 173.696 176.000 -0.185 0.000 0.974 128 Q CA -1.559 53.961 55.803 -0.472 0.000 0.849 128 Q CB 1.807 30.325 28.738 -0.366 0.000 1.280 128 Q HN 0.133 nan 8.270 nan 0.000 0.441 129 P HA -0.068 nan 4.420 nan 0.000 0.230 129 P C 0.555 178.091 177.300 0.393 0.000 1.158 129 P CA 0.797 64.072 63.100 0.292 0.000 0.769 129 P CB 0.389 32.245 31.700 0.261 0.000 0.807 130 A N -0.814 122.140 122.820 0.223 0.000 2.594 130 A HA 0.619 4.939 4.320 -0.001 0.000 0.287 130 A C 0.887 178.588 177.584 0.194 0.000 1.227 130 A CA 0.144 52.345 52.037 0.274 0.000 0.952 130 A CB -0.393 18.752 19.000 0.242 0.000 1.161 130 A HN 0.327 nan 8.150 nan 0.000 0.524 131 G N -0.247 108.628 108.800 0.125 0.000 2.685 131 G HA2 -0.037 3.923 3.960 -0.001 0.000 0.387 131 G HA3 -0.037 3.923 3.960 -0.001 0.000 0.387 131 G C -3.167 171.778 174.900 0.075 0.000 1.324 131 G CA -0.681 44.485 45.100 0.110 0.000 0.878 131 G HN 0.155 nan 8.290 nan 0.000 0.527 132 P HA 0.313 nan 4.420 nan 0.000 0.263 132 P C 1.100 178.427 177.300 0.046 0.000 1.175 132 P CA 2.558 65.697 63.100 0.064 0.000 0.761 132 P CB 0.447 32.189 31.700 0.070 0.000 0.794 133 G N 1.523 110.337 108.800 0.024 0.000 2.175 133 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.244 133 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.244 133 G C 0.248 175.148 174.900 0.000 0.000 0.982 133 G CA 0.253 45.362 45.100 0.015 0.000 0.641 133 G HN 0.820 nan 8.290 nan 0.000 0.527 134 S N -0.622 115.072 115.700 -0.010 0.000 2.664 134 S HA 0.957 5.427 4.470 -0.001 0.000 0.304 134 S C 0.224 174.771 174.600 -0.088 0.000 1.099 134 S CA 0.407 58.587 58.200 -0.034 0.000 1.003 134 S CB 2.772 65.970 63.200 -0.003 0.000 1.092 134 S HN 1.891 nan 8.310 nan 0.000 0.525 135 G N -0.469 108.269 108.800 -0.103 0.000 2.663 135 G HA2 0.529 4.489 3.960 -0.001 0.000 0.299 135 G HA3 0.529 4.489 3.960 -0.001 0.000 0.299 135 G C -0.068 174.750 174.900 -0.137 0.000 1.372 135 G CA -0.413 44.600 45.100 -0.145 0.000 0.781 135 G HN 1.235 nan 8.290 nan 0.000 0.491 136 I N -2.629 117.860 120.570 -0.135 0.000 4.139 136 I HA 0.339 4.508 4.170 -0.001 0.000 0.335 136 I C 1.918 177.988 176.117 -0.078 0.000 1.327 136 I CA -0.316 60.925 61.300 -0.098 0.000 1.112 136 I CB 0.441 38.423 38.000 -0.030 0.000 1.058 136 I HN 0.329 nan 8.210 nan 0.000 0.396 137 R N 2.240 122.699 120.500 -0.067 0.000 2.127 137 R HA -0.139 4.200 4.340 -0.001 0.000 0.238 137 R C 1.818 178.084 176.300 -0.057 0.000 1.134 137 R CA 1.822 57.897 56.100 -0.042 0.000 0.975 137 R CB -0.291 29.988 30.300 -0.036 0.000 0.865 137 R HN 0.599 nan 8.270 nan 0.000 0.447 138 E N 0.967 121.113 120.200 -0.090 0.000 2.476 138 E HA -0.080 4.270 4.350 -0.001 0.000 0.191 138 E C 0.362 176.851 176.600 -0.185 0.000 1.064 138 E CA 0.383 56.721 56.400 -0.104 0.000 0.866 138 E CB 0.305 29.949 29.700 -0.094 0.000 0.952 138 E HN 0.305 nan 8.360 nan 0.000 0.492 139 R N 0.704 121.060 120.500 -0.241 0.000 2.637 139 R HA 0.356 4.696 4.340 -0.001 0.000 0.446 139 R C 1.449 177.643 176.300 -0.177 0.000 1.024 139 R CA -0.146 55.660 56.100 -0.490 0.000 1.080 139 R CB 0.161 30.045 30.300 -0.694 0.000 1.421 139 R HN 0.033 nan 8.270 nan 0.000 0.593 140 L N 0.747 121.938 121.223 -0.054 0.000 2.191 140 L HA -0.119 4.221 4.340 -0.001 0.000 0.212 140 L C 1.414 178.306 176.870 0.038 0.000 1.103 140 L CA 1.617 56.470 54.840 0.022 0.000 0.769 140 L CB -0.094 41.980 42.059 0.025 0.000 0.908 140 L HN 0.294 nan 8.230 nan 0.000 0.438 141 E N -1.939 118.289 120.200 0.046 0.000 2.474 141 E HA 0.005 4.354 4.350 -0.001 0.000 0.194 141 E C -0.037 176.607 176.600 0.072 0.000 1.041 141 E CA -0.201 56.205 56.400 0.011 0.000 0.874 141 E CB 0.183 29.859 29.700 -0.041 0.000 0.914 141 E HN 0.437 nan 8.360 nan 0.000 0.498 142 H N 1.630 120.661 119.070 -0.064 0.000 2.771 142 H HA 0.082 4.637 4.556 -0.001 0.000 0.364 142 H C -2.076 173.231 175.328 -0.034 0.000 1.133 142 H CA -2.134 53.880 56.048 -0.056 0.000 1.423 142 H CB -0.257 29.483 29.762 -0.038 0.000 1.425 142 H HN -0.018 nan 8.280 nan 0.000 0.606 143 P HA -0.070 nan 4.420 nan 0.000 0.267 143 P C 0.030 177.366 177.300 0.061 0.000 1.200 143 P CA -0.088 63.029 63.100 0.029 0.000 0.772 143 P CB 0.646 32.368 31.700 0.037 0.000 0.855 144 V N 4.467 124.375 119.914 -0.010 0.000 2.655 144 V HA 0.088 4.208 4.120 -0.001 0.000 0.300 144 V C 0.154 176.282 176.094 0.056 0.000 1.044 144 V CA 0.315 62.620 62.300 0.007 0.000 1.095 144 V CB -0.393 31.312 31.823 -0.196 0.000 0.952 144 V HN 0.280 nan 8.190 nan 0.000 0.485 145 L N 5.783 127.073 121.223 0.112 0.000 2.271 145 L HA 0.664 5.004 4.340 -0.001 0.000 0.265 145 L C 0.383 177.336 176.870 0.139 0.000 1.013 145 L CA -1.171 53.706 54.840 0.061 0.000 0.820 145 L CB 1.327 43.363 42.059 -0.038 0.000 1.352 145 L HN 0.767 nan 8.230 nan 0.000 0.443 146 H N -1.121 118.116 119.070 0.277 0.000 2.820 146 H HA -0.109 4.447 4.556 -0.001 0.000 0.295 146 H C -0.648 174.847 175.328 0.280 0.000 1.187 146 H CA 0.674 56.893 56.048 0.284 0.000 1.144 146 H CB -1.974 27.972 29.762 0.306 0.000 1.354 146 H HN 0.310 nan 8.280 nan 0.000 0.395 147 V N -0.906 119.208 119.914 0.333 0.000 2.459 147 V HA 0.707 4.827 4.120 -0.001 0.000 0.295 147 V C 0.888 177.244 176.094 0.436 0.000 1.029 147 V CA -0.288 62.185 62.300 0.290 0.000 0.874 147 V CB 2.243 34.158 31.823 0.154 0.000 0.985 147 V HN 0.389 nan 8.190 nan 0.000 0.438 148 S N 3.254 119.110 115.700 0.260 0.000 2.686 148 S HA 0.317 4.787 4.470 -0.001 0.000 0.270 148 S C 0.463 174.738 174.600 -0.542 0.000 1.194 148 S CA -0.153 58.124 58.200 0.129 0.000 0.990 148 S CB 0.896 64.165 63.200 0.115 0.000 1.029 148 S HN 1.009 nan 8.310 nan 0.000 0.560 149 W N 1.492 121.915 121.300 -1.462 0.000 2.338 149 W HA -0.110 4.550 4.660 -0.000 0.000 0.304 149 W C 1.893 177.986 176.519 -0.710 0.000 1.212 149 W CA 1.938 58.336 57.345 -1.578 0.000 1.264 149 W CB -0.598 28.045 29.460 -1.362 0.000 1.142 149 W HN 0.713 nan 8.180 nan 0.000 0.512 150 N N 0.200 118.733 118.700 -0.278 0.000 2.171 150 N HA -0.163 4.576 4.740 -0.001 0.000 0.184 150 N C 1.153 176.552 175.510 -0.186 0.000 1.021 150 N CA 1.771 54.704 53.050 -0.195 0.000 0.854 150 N CB -0.830 37.672 38.487 0.025 0.000 0.994 150 N HN 0.186 nan 8.380 nan 0.000 0.426 151 D N 1.350 121.707 120.400 -0.073 0.000 2.123 151 D HA -0.086 4.554 4.640 -0.001 0.000 0.196 151 D C 1.841 177.972 176.300 -0.282 0.000 0.992 151 D CA 0.988 55.020 54.000 0.053 0.000 0.833 151 D CB -0.213 40.738 40.800 0.252 0.000 0.954 151 D HN 0.225 nan 8.370 nan 0.000 0.455 152 A N 0.917 123.351 122.820 -0.642 0.000 1.898 152 A HA -0.139 4.181 4.320 -0.001 0.000 0.216 152 A C 2.207 179.337 177.584 -0.757 0.000 1.181 152 A CA 1.046 52.324 52.037 -1.264 0.000 0.620 152 A CB -0.353 17.811 19.000 -1.394 0.000 0.819 152 A HN 0.091 nan 8.150 nan 0.000 0.442 153 R N -0.486 119.610 120.500 -0.674 0.000 2.081 153 R HA -0.069 4.271 4.340 -0.001 0.000 0.235 153 R C 2.500 178.580 176.300 -0.367 0.000 1.131 153 R CA 1.145 56.923 56.100 -0.537 0.000 0.960 153 R CB -0.460 29.422 30.300 -0.696 0.000 0.856 153 R HN 0.513 nan 8.270 nan 0.000 0.436 154 A N 0.572 123.172 122.820 -0.366 0.000 1.883 154 A HA -0.250 4.070 4.320 -0.001 0.000 0.217 154 A C 2.008 179.263 177.584 -0.548 0.000 1.186 154 A CA 1.427 53.256 52.037 -0.347 0.000 0.624 154 A CB -0.867 17.889 19.000 -0.407 0.000 0.822 154 A HN 0.472 nan 8.150 nan 0.000 0.444 155 Y N 0.212 119.990 120.300 -0.871 0.000 2.097 155 Y HA -0.321 4.229 4.550 -0.001 0.000 0.282 155 Y C 2.669 178.366 175.900 -0.338 0.000 1.152 155 Y CA 1.892 59.373 58.100 -1.032 0.000 1.136 155 Y CB -0.724 37.469 38.460 -0.444 0.000 0.975 155 Y HN 0.394 nan 8.280 nan 0.000 0.498 156 c N 0.404 119.004 118.600 0.001 0.000 2.429 156 c HA -0.158 4.412 4.570 -0.001 0.000 0.277 156 c C 3.057 177.068 174.090 -0.132 0.000 1.262 156 c CA 1.109 57.454 56.329 0.028 0.000 1.733 156 c CB -1.844 40.724 42.510 0.097 0.000 2.010 156 c HN 0.753 nan 8.230 nan 0.000 0.483 157 A N -0.534 122.194 122.820 -0.153 0.000 1.917 157 A HA -0.293 4.026 4.320 -0.001 0.000 0.219 157 A C 1.936 179.463 177.584 -0.096 0.000 1.182 157 A CA 1.909 53.876 52.037 -0.116 0.000 0.633 157 A CB -1.039 17.901 19.000 -0.100 0.000 0.819 157 A HN 0.812 nan 8.150 nan 0.000 0.448 158 W N 0.624 121.718 121.300 -0.342 0.000 2.402 158 W HA -0.080 4.580 4.660 -0.001 0.000 0.286 158 W C 1.780 178.122 176.519 -0.296 0.000 1.221 158 W CA 1.417 58.584 57.345 -0.298 0.000 1.257 158 W CB 0.033 29.279 29.460 -0.358 0.000 1.120 158 W HN 0.121 nan 8.180 nan 0.000 0.551 159 R N 0.499 120.674 120.500 -0.543 0.000 2.313 159 R HA 0.132 4.472 4.340 -0.001 0.000 0.199 159 R C 1.551 177.643 176.300 -0.345 0.000 0.958 159 R CA 0.924 56.669 56.100 -0.591 0.000 1.047 159 R CB -1.005 29.038 30.300 -0.428 0.000 0.955 159 R HN 0.325 nan 8.270 nan 0.000 0.481 160 G N 1.663 110.310 108.800 -0.254 0.000 2.160 160 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.251 160 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.251 160 G C 0.104 174.945 174.900 -0.098 0.000 1.008 160 G CA 0.787 45.794 45.100 -0.155 0.000 0.724 160 G HN 0.336 nan 8.290 nan 0.000 0.514 161 K N -0.968 119.381 120.400 -0.085 0.000 2.270 161 K HA 0.863 5.183 4.320 -0.001 0.000 0.248 161 K C 0.692 177.285 176.600 -0.012 0.000 1.076 161 K CA -0.742 55.531 56.287 -0.022 0.000 0.957 161 K CB 1.167 33.678 32.500 0.018 0.000 1.400 161 K HN 0.484 nan 8.250 nan 0.000 0.573 162 R N -0.644 119.875 120.500 0.031 0.000 2.762 162 R HA 0.434 4.774 4.340 -0.001 0.000 0.271 162 R C -1.177 175.165 176.300 0.069 0.000 1.038 162 R CA -0.976 55.131 56.100 0.012 0.000 0.906 162 R CB 0.239 30.541 30.300 0.003 0.000 1.259 162 R HN 0.268 nan 8.270 nan 0.000 0.457 163 L N 1.976 123.219 121.223 0.033 0.000 2.417 163 L HA 0.417 4.756 4.340 -0.001 0.000 0.268 163 L C -1.837 175.126 176.870 0.155 0.000 1.158 163 L CA -1.977 52.935 54.840 0.120 0.000 0.819 163 L CB 0.773 42.871 42.059 0.065 0.000 1.112 163 L HN 0.475 nan 8.230 nan 0.000 0.458 164 P HA 0.102 nan 4.420 nan 0.000 0.274 164 P C -0.527 176.888 177.300 0.193 0.000 1.231 164 P CA -0.459 62.757 63.100 0.193 0.000 0.790 164 P CB 0.660 32.541 31.700 0.302 0.000 0.951 165 T N -2.055 112.561 114.554 0.104 0.000 2.813 165 T HA 0.056 4.406 4.350 -0.001 0.000 0.297 165 T C 1.361 176.182 174.700 0.202 0.000 1.036 165 T CA -0.202 61.976 62.100 0.130 0.000 1.044 165 T CB 0.368 69.271 68.868 0.058 0.000 0.993 165 T HN 0.591 nan 8.240 nan 0.000 0.535 166 E N 0.279 120.601 120.200 0.203 0.000 2.204 166 E HA -0.185 4.165 4.350 -0.001 0.000 0.194 166 E C 1.510 178.299 176.600 0.316 0.000 0.989 166 E CA 1.040 57.587 56.400 0.245 0.000 0.824 166 E CB -0.196 29.603 29.700 0.164 0.000 0.756 166 E HN 0.754 nan 8.360 nan 0.000 0.477 167 E N 1.395 121.748 120.200 0.256 0.000 2.047 167 E HA -0.160 4.190 4.350 -0.001 0.000 0.191 167 E C 1.920 178.692 176.600 0.286 0.000 0.987 167 E CA 1.580 58.192 56.400 0.354 0.000 0.799 167 E CB -0.098 29.762 29.700 0.267 0.000 0.752 167 E HN 0.418 nan 8.360 nan 0.000 0.449 168 E N -0.387 119.833 120.200 0.034 0.000 2.058 168 E HA -0.222 4.127 4.350 -0.001 0.000 0.194 168 E C 1.791 178.493 176.600 0.170 0.000 0.997 168 E CA 1.124 57.378 56.400 -0.244 0.000 0.801 168 E CB -0.298 28.988 29.700 -0.691 0.000 0.746 168 E HN 0.338 nan 8.360 nan 0.000 0.450 169 W N 1.848 123.211 121.300 0.106 0.000 2.333 169 W HA -0.244 4.416 4.660 -0.000 0.000 0.316 169 W C 2.302 178.922 176.519 0.168 0.000 1.215 169 W CA 2.049 59.499 57.345 0.175 0.000 1.278 169 W CB 0.008 29.570 29.460 0.170 0.000 1.154 169 W HN 0.056 nan 8.180 nan 0.000 0.486 170 E N -0.863 119.687 120.200 0.585 0.000 2.072 170 E HA -0.271 4.079 4.350 -0.001 0.000 0.191 170 E C 2.168 178.787 176.600 0.032 0.000 0.985 170 E CA 1.405 58.057 56.400 0.420 0.000 0.801 170 E CB -0.651 29.362 29.700 0.521 0.000 0.750 170 E HN 0.304 nan 8.360 nan 0.000 0.452 171 F N 1.127 120.870 119.950 -0.345 0.000 2.091 171 F HA -0.254 4.272 4.527 -0.001 0.000 0.299 171 F C 2.049 177.777 175.800 -0.120 0.000 1.103 171 F CA 1.849 59.464 58.000 -0.641 0.000 1.228 171 F CB -0.394 38.260 39.000 -0.578 0.000 0.984 171 F HN 0.099 nan 8.300 nan 0.000 0.477 172 A N 0.256 123.198 122.820 0.203 0.000 1.873 172 A HA -0.050 4.270 4.320 -0.001 0.000 0.215 172 A C 2.386 179.905 177.584 -0.107 0.000 1.186 172 A CA 1.699 53.828 52.037 0.153 0.000 0.616 172 A CB -1.594 17.472 19.000 0.109 0.000 0.823 172 A HN 0.506 nan 8.150 nan 0.000 0.442 173 A N -0.297 122.329 122.820 -0.324 0.000 1.978 173 A HA -0.173 4.147 4.320 -0.001 0.000 0.220 173 A C 2.210 179.617 177.584 -0.295 0.000 1.170 173 A CA 1.550 53.356 52.037 -0.386 0.000 0.636 173 A CB -0.449 18.265 19.000 -0.477 0.000 0.810 173 A HN 0.549 nan 8.150 nan 0.000 0.448 174 R N -1.512 118.804 120.500 -0.307 0.000 2.189 174 R HA 0.074 4.414 4.340 -0.001 0.000 0.218 174 R C 1.385 177.382 176.300 -0.505 0.000 1.074 174 R CA 0.563 56.461 56.100 -0.337 0.000 0.991 174 R CB -0.316 29.810 30.300 -0.290 0.000 0.883 174 R HN 0.707 nan 8.270 nan 0.000 0.457 175 G N -0.090 108.232 108.800 -0.796 0.000 2.249 175 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.273 175 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.273 175 G C 0.752 174.879 174.900 -1.289 0.000 1.036 175 G CA 0.569 44.821 45.100 -1.414 0.000 0.824 175 G HN 0.602 nan 8.290 nan 0.000 0.504 176 G N -1.972 106.261 108.800 -0.945 0.000 2.199 176 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.254 176 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.254 176 G C 0.530 175.276 174.900 -0.257 0.000 0.982 176 G CA 0.575 45.421 45.100 -0.424 0.000 0.632 176 G HN 1.368 nan 8.290 nan 0.000 0.529 177 L N 0.285 121.340 121.223 -0.279 0.000 2.418 177 L HA 0.482 4.822 4.340 -0.001 0.000 0.265 177 L C 0.623 177.427 176.870 -0.110 0.000 1.143 177 L CA -0.383 54.362 54.840 -0.157 0.000 0.809 177 L CB 0.830 42.801 42.059 -0.147 0.000 1.124 177 L HN 0.004 nan 8.230 nan 0.000 0.456 178 K N 1.279 121.650 120.400 -0.048 0.000 2.265 178 K HA 0.356 4.675 4.320 -0.001 0.000 0.267 178 K C 0.603 177.199 176.600 -0.008 0.000 0.994 178 K CA -0.168 56.118 56.287 -0.002 0.000 0.860 178 K CB 1.548 34.061 32.500 0.021 0.000 1.099 178 K HN 0.872 nan 8.250 nan 0.000 0.448 179 G N 2.505 111.308 108.800 0.005 0.000 2.258 179 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.274 179 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.274 179 G C 0.069 174.933 174.900 -0.060 0.000 1.021 179 G CA 0.214 45.305 45.100 -0.015 0.000 0.798 179 G HN 0.511 nan 8.290 nan 0.000 0.507 180 Q N -1.074 118.674 119.800 -0.086 0.000 2.249 180 Q HA 0.515 4.855 4.340 -0.001 0.000 0.226 180 Q C 1.657 177.522 176.000 -0.225 0.000 0.983 180 Q CA -0.311 55.411 55.803 -0.135 0.000 0.930 180 Q CB 1.280 29.942 28.738 -0.126 0.000 1.193 180 Q HN 0.181 nan 8.270 nan 0.000 0.508 181 V N -0.085 119.619 119.914 -0.350 0.000 2.649 181 V HA -0.045 4.074 4.120 -0.001 0.000 0.248 181 V C 0.062 175.645 176.094 -0.851 0.000 1.054 181 V CA 1.342 63.270 62.300 -0.620 0.000 1.073 181 V CB -0.166 31.149 31.823 -0.846 0.000 0.699 181 V HN 0.540 nan 8.190 nan 0.000 0.463 182 Y N -1.630 118.420 120.300 -0.418 0.000 2.562 182 Y HA 0.409 4.959 4.550 -0.001 0.000 0.343 182 Y C -1.707 173.745 175.900 -0.747 0.000 1.025 182 Y CA -2.310 55.330 58.100 -0.767 0.000 1.082 182 Y CB 1.004 38.618 38.460 -1.411 0.000 1.264 182 Y HN -0.150 nan 8.280 nan 0.000 0.478 183 P HA -0.184 nan 4.420 nan 0.000 0.218 183 P C 0.494 177.665 177.300 -0.215 0.000 1.146 183 P CA 1.948 64.852 63.100 -0.326 0.000 0.813 183 P CB -0.043 31.555 31.700 -0.170 0.000 0.778 184 W N -1.970 119.317 121.300 -0.022 0.000 3.220 184 W HA 0.611 5.270 4.660 -0.000 0.000 0.328 184 W C 0.451 176.971 176.519 0.003 0.000 1.205 184 W CA 0.388 57.701 57.345 -0.052 0.000 1.773 184 W CB -0.188 29.224 29.460 -0.080 0.000 1.086 184 W HN -0.011 nan 8.180 nan 0.000 0.622 185 G N 0.512 109.251 108.800 -0.102 0.000 2.362 185 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.288 185 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.288 185 G C -0.198 174.742 174.900 0.067 0.000 1.305 185 G CA -0.235 44.907 45.100 0.069 0.000 0.910 185 G HN -0.106 nan 8.290 nan 0.000 0.518 186 N N -0.914 117.899 118.700 0.189 0.000 2.424 186 N HA 0.114 4.853 4.740 -0.001 0.000 0.178 186 N C -0.389 175.174 175.510 0.089 0.000 1.060 186 N CA 0.600 53.684 53.050 0.056 0.000 0.901 186 N CB 0.060 38.544 38.487 -0.005 0.000 0.979 186 N HN 0.407 nan 8.380 nan 0.000 0.451 187 W N -0.070 121.445 121.300 0.358 0.000 2.573 187 W HA 0.374 5.033 4.660 -0.000 0.000 0.326 187 W C -0.059 176.706 176.519 0.410 0.000 1.049 187 W CA -0.926 56.646 57.345 0.378 0.000 1.220 187 W CB 0.386 29.981 29.460 0.225 0.000 1.373 187 W HN -0.205 nan 8.180 nan 0.000 0.507 188 F N 3.415 123.552 119.950 0.311 0.000 2.518 188 F HA 0.189 4.716 4.527 -0.001 0.000 0.359 188 F C 0.315 176.184 175.800 0.114 0.000 1.118 188 F CA 0.510 58.481 58.000 -0.048 0.000 1.287 188 F CB 0.563 39.501 39.000 -0.104 0.000 1.132 188 F HN 0.296 nan 8.300 nan 0.000 0.587 189 Q N 6.776 126.060 119.800 -0.861 0.000 2.347 189 Q HA 0.358 4.698 4.340 -0.001 0.000 0.271 189 Q C -2.468 172.957 176.000 -0.959 0.000 1.064 189 Q CA -2.190 53.197 55.803 -0.693 0.000 0.800 189 Q CB 2.356 30.629 28.738 -0.775 0.000 1.304 189 Q HN 0.391 nan 8.270 nan 0.000 0.438 190 P HA 0.029 nan 4.420 nan 0.000 0.274 190 P C -0.452 176.684 177.300 -0.273 0.000 1.231 190 P CA 0.000 62.955 63.100 -0.241 0.000 0.790 190 P CB 0.555 32.227 31.700 -0.046 0.000 0.951 191 N N 0.567 119.182 118.700 -0.141 0.000 2.776 191 N HA -0.134 4.606 4.740 -0.001 0.000 0.249 191 N C 0.523 175.980 175.510 -0.088 0.000 1.111 191 N CA 0.440 53.512 53.050 0.037 0.000 0.711 191 N CB -0.797 37.735 38.487 0.076 0.000 1.065 191 N HN 0.527 nan 8.380 nan 0.000 0.556 192 R N -0.807 119.392 120.500 -0.501 0.000 2.344 192 R HA 0.199 4.539 4.340 -0.001 0.000 0.209 192 R C 0.746 176.614 176.300 -0.720 0.000 0.886 192 R CA 0.406 56.123 56.100 -0.638 0.000 1.040 192 R CB 0.863 30.391 30.300 -1.288 0.000 1.114 192 R HN 0.297 nan 8.270 nan 0.000 0.547 193 T N 0.036 114.040 114.554 -0.916 0.000 2.932 193 T HA 0.242 4.591 4.350 -0.001 0.000 0.318 193 T C -1.622 172.674 174.700 -0.673 0.000 1.265 193 T CA -0.708 60.999 62.100 -0.655 0.000 1.036 193 T CB 1.458 70.299 68.868 -0.044 0.000 1.209 193 T HN -0.076 nan 8.240 nan 0.000 0.484 194 N N 4.463 122.937 118.700 -0.377 0.000 2.482 194 N HA 0.445 5.185 4.740 -0.001 0.000 0.242 194 N C -0.610 174.989 175.510 0.147 0.000 1.100 194 N CA -0.084 52.986 53.050 0.032 0.000 0.946 194 N CB -0.522 38.086 38.487 0.202 0.000 1.227 194 N HN 0.573 nan 8.380 nan 0.000 0.508 195 L N 0.306 121.641 121.223 0.186 0.000 2.242 195 L HA 0.625 4.965 4.340 -0.001 0.000 0.261 195 L C -0.322 176.746 176.870 0.331 0.000 1.052 195 L CA -1.137 53.838 54.840 0.225 0.000 0.972 195 L CB 1.161 43.326 42.059 0.176 0.000 1.562 195 L HN 0.355 nan 8.230 nan 0.000 0.509 196 W N 1.297 122.657 121.300 0.100 0.000 2.520 196 W HA 0.472 5.132 4.660 -0.000 0.000 0.323 196 W C -1.496 175.078 176.519 0.091 0.000 1.062 196 W CA -0.376 57.049 57.345 0.133 0.000 1.215 196 W CB 1.902 31.410 29.460 0.079 0.000 1.340 196 W HN 0.418 nan 8.180 nan 0.000 0.516 197 Q N 3.288 123.096 119.800 0.013 0.000 2.330 197 Q HA 0.681 5.020 4.340 -0.001 0.000 0.269 197 Q C 0.170 176.180 176.000 0.017 0.000 1.022 197 Q CA -0.025 55.821 55.803 0.071 0.000 0.796 197 Q CB 1.918 30.674 28.738 0.030 0.000 1.271 197 Q HN 0.813 nan 8.270 nan 0.000 0.450 198 G N 1.349 110.277 108.800 0.212 0.000 2.483 198 G HA2 -0.112 3.848 3.960 -0.001 0.000 0.521 198 G HA3 -0.112 3.848 3.960 -0.001 0.000 0.521 198 G C -1.307 173.848 174.900 0.425 0.000 1.278 198 G CA -1.238 43.992 45.100 0.216 0.000 0.965 198 G HN 0.331 nan 8.290 nan 0.000 0.504 199 K N -0.489 120.103 120.400 0.319 0.000 2.436 199 K HA 0.434 4.753 4.320 -0.001 0.000 0.275 199 K C -0.487 176.401 176.600 0.481 0.000 0.999 199 K CA 0.042 56.505 56.287 0.292 0.000 0.980 199 K CB 0.698 33.294 32.500 0.159 0.000 0.919 199 K HN 0.499 nan 8.250 nan 0.000 0.484 200 F N 4.340 124.285 119.950 -0.009 0.000 2.508 200 F HA 0.329 4.855 4.527 -0.001 0.000 0.325 200 F C -1.479 174.087 175.800 -0.390 0.000 1.090 200 F CA -1.983 55.765 58.000 -0.419 0.000 0.945 200 F CB 1.658 40.044 39.000 -1.023 0.000 1.156 200 F HN 0.375 nan 8.300 nan 0.000 0.463 201 P HA 0.166 nan 4.420 nan 0.000 0.268 201 P C -0.021 177.113 177.300 -0.277 0.000 1.329 201 P CA 0.322 62.475 63.100 -1.578 0.000 0.899 201 P CB 0.463 31.217 31.700 -1.577 0.000 1.378 202 K N -0.398 119.992 120.400 -0.017 0.000 2.373 202 K HA 0.237 4.557 4.320 -0.001 0.000 0.200 202 K C 1.251 177.958 176.600 0.178 0.000 1.054 202 K CA 0.379 56.736 56.287 0.116 0.000 1.065 202 K CB 0.821 33.336 32.500 0.025 0.000 0.886 202 K HN 0.108 nan 8.250 nan 0.000 0.546 203 G N 1.661 110.634 108.800 0.288 0.000 4.433 203 G HA2 -0.018 3.941 3.960 -0.001 0.000 0.304 203 G HA3 -0.018 3.941 3.960 -0.001 0.000 0.304 203 G C -0.643 174.279 174.900 0.038 0.000 1.254 203 G CA -0.269 44.922 45.100 0.152 0.000 0.999 203 G HN -0.060 nan 8.290 nan 0.000 0.576 204 D N 0.649 120.893 120.400 -0.261 0.000 2.434 204 D HA 0.096 4.736 4.640 -0.001 0.000 0.252 204 D C 1.279 177.309 176.300 -0.450 0.000 1.185 204 D CA 0.246 53.704 54.000 -0.902 0.000 0.886 204 D CB 1.013 40.961 40.800 -1.421 0.000 1.148 204 D HN 0.180 nan 8.370 nan 0.000 0.483 205 K N 2.749 122.960 120.400 -0.314 0.000 2.418 205 K HA 0.162 4.482 4.320 -0.001 0.000 0.195 205 K C 0.902 177.419 176.600 -0.138 0.000 1.035 205 K CA 0.596 56.783 56.287 -0.167 0.000 1.003 205 K CB 0.170 32.620 32.500 -0.084 0.000 0.793 205 K HN 0.543 nan 8.250 nan 0.000 0.494 206 A N 1.520 124.252 122.820 -0.147 0.000 2.822 206 A HA -0.287 4.032 4.320 -0.001 0.000 0.287 206 A C 0.869 178.438 177.584 -0.025 0.000 1.479 206 A CA 1.244 53.247 52.037 -0.056 0.000 0.779 206 A CB -2.168 16.791 19.000 -0.067 0.000 1.022 206 A HN 0.552 nan 8.150 nan 0.000 0.532 207 E N -0.255 119.946 120.200 0.001 0.000 2.204 207 E HA -0.179 4.170 4.350 -0.001 0.000 0.194 207 E C 1.319 177.964 176.600 0.075 0.000 0.989 207 E CA 1.165 57.581 56.400 0.027 0.000 0.824 207 E CB -0.166 29.560 29.700 0.043 0.000 0.756 207 E HN 0.997 nan 8.360 nan 0.000 0.477 208 D N -1.091 119.397 120.400 0.148 0.000 2.349 208 D HA 0.033 4.673 4.640 -0.001 0.000 0.224 208 D C 1.244 177.747 176.300 0.338 0.000 1.029 208 D CA 0.721 54.902 54.000 0.302 0.000 0.879 208 D CB 0.325 41.337 40.800 0.352 0.000 0.906 208 D HN 0.192 nan 8.370 nan 0.000 0.528 209 G N -1.072 107.751 108.800 0.039 0.000 2.213 209 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.236 209 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.236 209 G C -0.065 174.416 174.900 -0.699 0.000 0.991 209 G CA -0.005 44.875 45.100 -0.367 0.000 0.629 209 G HN 0.311 nan 8.290 nan 0.000 0.517 210 F N 0.238 120.240 119.950 0.088 0.000 2.547 210 F HA 0.658 5.185 4.527 -0.001 0.000 0.316 210 F C -0.057 175.792 175.800 0.082 0.000 1.121 210 F CA -1.158 56.876 58.000 0.057 0.000 0.911 210 F CB 1.909 40.938 39.000 0.049 0.000 1.179 210 F HN 0.151 nan 8.300 nan 0.000 0.443 211 H N 1.863 120.987 119.070 0.090 0.000 2.595 211 H HA 0.673 5.229 4.556 -0.001 0.000 0.313 211 H C 0.113 175.421 175.328 -0.035 0.000 1.023 211 H CA 0.254 56.328 56.048 0.043 0.000 1.218 211 H CB 0.607 30.377 29.762 0.012 0.000 1.403 211 H HN 0.937 nan 8.280 nan 0.000 0.477 212 G N 2.012 110.445 108.800 -0.611 0.000 2.582 212 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.222 212 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.222 212 G C -1.067 173.256 174.900 -0.961 0.000 1.311 212 G CA -0.542 43.738 45.100 -1.367 0.000 0.915 212 G HN 0.661 nan 8.290 nan 0.000 0.528 213 V N 1.174 120.564 119.914 -0.873 0.000 2.843 213 V HA 0.500 4.620 4.120 -0.001 0.000 0.305 213 V C 1.170 176.970 176.094 -0.490 0.000 1.065 213 V CA 0.782 62.801 62.300 -0.468 0.000 1.116 213 V CB 1.080 32.787 31.823 -0.192 0.000 0.968 213 V HN 1.627 nan 8.190 nan 0.000 0.487 214 S N 4.645 119.996 115.700 -0.581 0.000 2.607 214 S HA 0.701 5.171 4.470 -0.001 0.000 0.303 214 S C -3.001 171.056 174.600 -0.906 0.000 1.086 214 S CA -1.985 55.642 58.200 -0.955 0.000 0.995 214 S CB 1.897 64.385 63.200 -1.187 0.000 1.084 214 S HN 0.482 nan 8.310 nan 0.000 0.507 215 P HA 0.039 nan 4.420 nan 0.000 0.266 215 P C 1.448 178.590 177.300 -0.265 0.000 1.195 215 P CA -0.335 62.531 63.100 -0.390 0.000 0.768 215 P CB 0.314 31.884 31.700 -0.215 0.000 0.838 216 V N 0.311 120.128 119.914 -0.161 0.000 2.568 216 V HA -0.213 3.907 4.120 -0.001 0.000 0.253 216 V C 1.178 177.319 176.094 0.078 0.000 1.072 216 V CA 2.169 64.460 62.300 -0.015 0.000 1.084 216 V CB -1.386 30.433 31.823 -0.007 0.000 0.676 216 V HN 0.583 nan 8.190 nan 0.000 0.469 217 N N 0.676 119.294 118.700 -0.136 0.000 2.279 217 N HA 0.370 5.109 4.740 -0.001 0.000 0.226 217 N C 1.192 176.700 175.510 -0.003 0.000 1.126 217 N CA 0.560 53.578 53.050 -0.055 0.000 0.846 217 N CB 0.473 38.770 38.487 -0.317 0.000 1.050 217 N HN 0.508 nan 8.380 nan 0.000 0.502 218 A N 0.002 122.762 122.820 -0.100 0.000 1.930 218 A HA 0.135 4.454 4.320 -0.001 0.000 0.217 218 A C 0.259 177.603 177.584 -0.401 0.000 1.175 218 A CA 0.677 52.518 52.037 -0.328 0.000 0.627 218 A CB -0.369 18.178 19.000 -0.755 0.000 0.815 218 A HN 0.226 nan 8.150 nan 0.000 0.443 219 F N -0.802 119.224 119.950 0.127 0.000 2.497 219 F HA 0.524 5.050 4.527 -0.001 0.000 0.331 219 F C -2.094 173.810 175.800 0.173 0.000 1.060 219 F CA -2.781 55.287 58.000 0.113 0.000 0.989 219 F CB 0.565 39.595 39.000 0.049 0.000 1.245 219 F HN -0.147 nan 8.300 nan 0.000 0.486 220 P HA 0.117 nan 4.420 nan 0.000 0.270 220 P C -0.939 176.194 177.300 -0.278 0.000 1.227 220 P CA -0.460 62.668 63.100 0.047 0.000 0.788 220 P CB 0.208 31.886 31.700 -0.038 0.000 0.926 221 A N 1.688 124.080 122.820 -0.713 0.000 2.587 221 A HA -0.112 4.207 4.320 -0.001 0.000 0.235 221 A C 1.206 178.549 177.584 -0.402 0.000 1.044 221 A CA 0.482 51.926 52.037 -0.987 0.000 0.754 221 A CB -0.501 18.106 19.000 -0.656 0.000 0.968 221 A HN 0.596 nan 8.150 nan 0.000 0.509 222 Q N 0.475 120.109 119.800 -0.277 0.000 2.424 222 Q HA 0.000 4.340 4.340 -0.001 0.000 0.204 222 Q C 0.031 176.076 176.000 0.074 0.000 0.933 222 Q CA 0.964 56.773 55.803 0.010 0.000 0.929 222 Q CB 0.058 28.860 28.738 0.106 0.000 1.037 222 Q HN 0.970 nan 8.270 nan 0.000 0.511 223 N N -2.415 116.237 118.700 -0.080 0.000 3.106 223 N HA 0.063 4.802 4.740 -0.001 0.000 0.253 223 N C -0.401 175.019 175.510 -0.150 0.000 1.506 223 N CA -0.653 52.331 53.050 -0.110 0.000 0.876 223 N CB -0.101 38.260 38.487 -0.210 0.000 1.452 223 N HN -0.330 nan 8.380 nan 0.000 0.542 224 N N -1.102 117.470 118.700 -0.213 0.000 2.512 224 N HA -0.005 4.735 4.740 -0.001 0.000 0.183 224 N C 0.077 175.564 175.510 -0.037 0.000 1.073 224 N CA 0.672 53.634 53.050 -0.147 0.000 0.911 224 N CB -0.325 38.057 38.487 -0.176 0.000 0.964 224 N HN 0.453 nan 8.380 nan 0.000 0.447 225 Y N 0.010 120.240 120.300 -0.118 0.000 2.529 225 Y HA 0.226 4.775 4.550 -0.001 0.000 0.290 225 Y C 1.743 177.575 175.900 -0.114 0.000 1.177 225 Y CA -0.307 57.722 58.100 -0.119 0.000 1.305 225 Y CB -0.519 37.853 38.460 -0.147 0.000 1.047 225 Y HN 0.052 nan 8.280 nan 0.000 0.522 226 G N 0.645 109.450 108.800 0.008 0.000 2.176 226 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.252 226 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.252 226 G C -0.136 174.714 174.900 -0.084 0.000 1.024 226 G CA 0.063 45.130 45.100 -0.056 0.000 0.755 226 G HN 0.278 nan 8.290 nan 0.000 0.507 227 L N -0.790 120.362 121.223 -0.117 0.000 2.343 227 L HA 0.698 5.038 4.340 -0.001 0.000 0.275 227 L C 0.278 177.036 176.870 -0.187 0.000 1.056 227 L CA -1.217 53.561 54.840 -0.104 0.000 0.804 227 L CB 1.078 43.088 42.059 -0.082 0.000 1.203 227 L HN 0.143 nan 8.230 nan 0.000 0.440 228 Y N -0.104 120.066 120.300 -0.217 0.000 2.429 228 Y HA 0.194 4.743 4.550 -0.001 0.000 0.342 228 Y C 0.340 176.254 175.900 0.024 0.000 1.004 228 Y CA -0.524 57.529 58.100 -0.078 0.000 1.075 228 Y CB 1.667 40.078 38.460 -0.083 0.000 1.214 228 Y HN 0.672 nan 8.280 nan 0.000 0.455 229 D N 0.605 121.149 120.400 0.239 0.000 3.041 229 D HA -0.212 4.428 4.640 -0.001 0.000 0.220 229 D C 0.546 176.956 176.300 0.184 0.000 1.157 229 D CA 0.849 54.985 54.000 0.226 0.000 0.876 229 D CB -0.861 40.109 40.800 0.284 0.000 1.107 229 D HN 0.618 nan 8.370 nan 0.000 0.422 230 L N -0.752 120.546 121.223 0.126 0.000 1.988 230 L HA -0.015 4.325 4.340 -0.001 0.000 0.207 230 L C 1.426 178.478 176.870 0.304 0.000 1.071 230 L CA 0.590 55.519 54.840 0.148 0.000 0.744 230 L CB -0.216 41.721 42.059 -0.203 0.000 0.893 230 L HN 0.203 nan 8.230 nan 0.000 0.433 231 L N 0.881 122.220 121.223 0.194 0.000 2.360 231 L HA 0.457 4.797 4.340 -0.001 0.000 0.276 231 L C 0.472 177.402 176.870 0.099 0.000 1.121 231 L CA 0.828 55.769 54.840 0.168 0.000 0.845 231 L CB -0.063 42.092 42.059 0.159 0.000 1.143 231 L HN 0.333 nan 8.230 nan 0.000 0.452 232 G N 4.057 112.863 108.800 0.010 0.000 2.741 232 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.222 232 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.222 232 G C 0.247 175.170 174.900 0.038 0.000 1.364 232 G CA 0.322 45.414 45.100 -0.014 0.000 0.866 232 G HN 1.380 nan 8.290 nan 0.000 0.555 233 N N -3.096 115.668 118.700 0.107 0.000 3.921 233 N HA -0.245 4.494 4.740 -0.001 0.000 0.223 233 N C 0.549 176.211 175.510 0.252 0.000 0.286 233 N CA 4.227 57.387 53.050 0.182 0.000 2.641 233 N CB -1.348 37.207 38.487 0.114 0.000 1.423 233 N HN 2.472 nan 8.380 nan 0.000 0.343 234 V N -2.875 117.139 119.914 0.166 0.000 2.769 234 V HA 0.760 4.880 4.120 -0.001 0.000 0.312 234 V C 0.117 176.260 176.094 0.081 0.000 1.061 234 V CA -0.922 61.484 62.300 0.176 0.000 0.931 234 V CB 1.233 33.186 31.823 0.216 0.000 1.010 234 V HN 0.428 nan 8.190 nan 0.000 0.433 235 W N 1.280 122.571 121.300 -0.016 0.000 2.187 235 W HA 0.376 5.035 4.660 -0.000 0.000 0.348 235 W C 0.582 177.039 176.519 -0.102 0.000 1.282 235 W CA 0.432 57.698 57.345 -0.133 0.000 1.271 235 W CB 0.270 29.566 29.460 -0.273 0.000 1.170 235 W HN 0.646 nan 8.180 nan 0.000 0.583 236 E N 1.292 121.587 120.200 0.160 0.000 2.218 236 E HA 0.135 4.484 4.350 -0.001 0.000 0.263 236 E C -1.318 175.361 176.600 0.132 0.000 0.879 236 E CA -0.940 55.573 56.400 0.189 0.000 0.762 236 E CB 0.915 30.829 29.700 0.358 0.000 1.166 236 E HN 0.315 nan 8.360 nan 0.000 0.415 237 W N 2.637 124.086 121.300 0.248 0.000 2.257 237 W HA 0.026 4.686 4.660 -0.001 0.000 0.337 237 W C 1.098 177.757 176.519 0.234 0.000 1.321 237 W CA 0.201 57.687 57.345 0.233 0.000 1.267 237 W CB 0.663 30.280 29.460 0.262 0.000 1.187 237 W HN 0.404 nan 8.180 nan 0.000 0.565 238 T N -0.354 114.511 114.554 0.518 0.000 2.927 238 T HA 0.638 4.988 4.350 -0.001 0.000 0.286 238 T C 0.710 175.738 174.700 0.547 0.000 1.040 238 T CA -0.373 61.973 62.100 0.411 0.000 1.010 238 T CB 1.706 70.724 68.868 0.250 0.000 1.177 238 T HN 0.464 nan 8.240 nan 0.000 0.546 239 A N 0.780 123.848 122.820 0.414 0.000 2.119 239 A HA 0.325 4.645 4.320 -0.001 0.000 0.216 239 A C 1.337 179.155 177.584 0.391 0.000 1.152 239 A CA 0.036 52.353 52.037 0.466 0.000 0.708 239 A CB -0.731 18.424 19.000 0.260 0.000 0.805 239 A HN 0.742 nan 8.150 nan 0.000 0.460 240 S N 1.822 117.681 115.700 0.265 0.000 2.565 240 S HA 0.397 4.866 4.470 -0.001 0.000 0.276 240 S C -2.538 172.116 174.600 0.090 0.000 1.326 240 S CA -0.942 57.352 58.200 0.158 0.000 1.045 240 S CB 0.642 63.924 63.200 0.137 0.000 0.918 240 S HN 0.296 nan 8.310 nan 0.000 0.505 241 P HA 0.083 nan 4.420 nan 0.000 0.271 241 P C -1.175 176.162 177.300 0.062 0.000 1.216 241 P CA -0.235 62.867 63.100 0.003 0.000 0.776 241 P CB 0.224 31.914 31.700 -0.018 0.000 0.881 242 Y N 3.991 124.246 120.300 -0.075 0.000 2.367 242 Y HA 0.175 4.725 4.550 -0.001 0.000 0.342 242 Y C 1.092 176.957 175.900 -0.058 0.000 0.979 242 Y CA 0.463 58.526 58.100 -0.062 0.000 1.161 242 Y CB 0.402 38.815 38.460 -0.078 0.000 1.155 242 Y HN 0.614 nan 8.280 nan 0.000 0.503 243 Q N 2.130 121.671 119.800 -0.431 0.000 1.045 243 Q HA -0.293 4.047 4.340 -0.001 0.000 0.370 243 Q C -0.269 175.636 176.000 -0.159 0.000 1.031 243 Q CA 0.870 56.461 55.803 -0.353 0.000 0.522 243 Q CB -1.122 27.329 28.738 -0.479 0.000 5.031 243 Q HN 0.990 nan 8.270 nan 0.000 0.479 244 A N 0.198 122.946 122.820 -0.121 0.000 2.498 244 A HA 0.430 4.750 4.320 -0.001 0.000 0.239 244 A C 1.243 178.796 177.584 -0.051 0.000 1.068 244 A CA 0.816 52.810 52.037 -0.071 0.000 0.766 244 A CB 0.286 19.251 19.000 -0.058 0.000 1.003 244 A HN 0.857 nan 8.150 nan 0.000 0.497 245 A N 1.951 124.746 122.820 -0.042 0.000 1.948 245 A HA -0.166 4.153 4.320 -0.001 0.000 0.220 245 A C 1.705 179.268 177.584 -0.035 0.000 1.177 245 A CA 2.174 54.188 52.037 -0.038 0.000 0.636 245 A CB -0.587 18.396 19.000 -0.029 0.000 0.815 245 A HN 0.908 nan 8.150 nan 0.000 0.449 246 E N 0.008 120.191 120.200 -0.028 0.000 2.160 246 E HA -0.207 4.142 4.350 -0.001 0.000 0.195 246 E C 2.088 178.676 176.600 -0.020 0.000 0.991 246 E CA 1.452 57.839 56.400 -0.022 0.000 0.810 246 E CB -0.232 29.456 29.700 -0.019 0.000 0.742 246 E HN 0.755 nan 8.360 nan 0.000 0.466 247 Q N 0.295 120.083 119.800 -0.019 0.000 2.369 247 Q HA -0.106 4.233 4.340 -0.001 0.000 0.206 247 Q C 0.019 176.012 176.000 -0.011 0.000 0.963 247 Q CA 0.679 56.479 55.803 -0.005 0.000 0.894 247 Q CB -0.013 28.733 28.738 0.014 0.000 0.965 247 Q HN 0.184 nan 8.270 nan 0.000 0.475 248 D N 0.045 120.423 120.400 -0.036 0.000 2.735 248 D HA -0.188 4.452 4.640 -0.001 0.000 0.235 248 D C -1.034 175.214 176.300 -0.086 0.000 1.175 248 D CA 0.923 54.877 54.000 -0.076 0.000 0.683 248 D CB -0.783 39.980 40.800 -0.062 0.000 1.008 248 D HN 0.178 nan 8.370 nan 0.000 0.416 249 M N 0.726 120.290 119.600 -0.061 0.000 2.644 249 M HA 0.548 5.028 4.480 -0.001 0.000 0.304 249 M C 0.287 176.527 176.300 -0.099 0.000 1.215 249 M CA -0.887 54.380 55.300 -0.056 0.000 0.871 249 M CB 2.177 34.808 32.600 0.052 0.000 1.740 249 M HN -0.168 nan 8.290 nan 0.000 0.464 250 R N 0.660 121.086 120.500 -0.124 0.000 2.832 250 R HA 0.682 5.022 4.340 -0.001 0.000 0.271 250 R C -1.367 174.943 176.300 0.017 0.000 0.996 250 R CA -0.922 55.115 56.100 -0.106 0.000 0.977 250 R CB 1.721 31.795 30.300 -0.377 0.000 1.168 250 R HN 0.480 nan 8.270 nan 0.000 0.482 251 V N 3.636 123.599 119.914 0.081 0.000 2.461 251 V HA 0.291 4.410 4.120 -0.001 0.000 0.275 251 V C 0.523 176.604 176.094 -0.021 0.000 1.047 251 V CA -0.413 61.902 62.300 0.024 0.000 0.955 251 V CB 0.866 32.748 31.823 0.098 0.000 0.988 251 V HN 0.398 nan 8.190 nan 0.000 0.471 252 L N 6.136 127.217 121.223 -0.236 0.000 2.334 252 L HA 0.716 5.056 4.340 -0.001 0.000 0.275 252 L C 0.127 176.913 176.870 -0.141 0.000 1.036 252 L CA -0.739 53.935 54.840 -0.277 0.000 0.807 252 L CB 1.282 42.958 42.059 -0.638 0.000 1.231 252 L HN 0.517 nan 8.230 nan 0.000 0.438 253 R N 0.656 121.037 120.500 -0.198 0.000 2.888 253 R HA 0.661 5.000 4.340 -0.001 0.000 0.266 253 R C 0.477 176.483 176.300 -0.489 0.000 1.020 253 R CA -0.108 55.679 56.100 -0.523 0.000 0.963 253 R CB 1.539 30.885 30.300 -1.589 0.000 1.197 253 R HN 0.839 nan 8.270 nan 0.000 0.481 254 G N -0.136 108.319 108.800 -0.575 0.000 2.349 254 G HA2 -0.027 3.933 3.960 -0.001 0.000 0.213 254 G HA3 -0.027 3.933 3.960 -0.001 0.000 0.213 254 G C 0.193 174.795 174.900 -0.498 0.000 1.044 254 G CA 0.110 45.077 45.100 -0.221 0.000 0.633 254 G HN 1.441 nan 8.290 nan 0.000 0.506 255 A N -1.667 120.316 122.820 -1.394 0.000 6.702 255 A HA 0.450 4.770 4.320 -0.001 0.000 0.279 255 A C 0.798 177.750 177.584 -1.054 0.000 2.141 255 A CA 1.866 52.874 52.037 -1.716 0.000 0.658 255 A CB -1.453 17.088 19.000 -0.765 0.000 1.332 255 A HN 2.709 nan 8.150 nan 0.000 0.388 256 S N -1.072 114.185 115.700 -0.738 0.000 2.794 256 S HA 0.714 5.183 4.470 -0.001 0.000 0.299 256 S C 0.831 175.386 174.600 -0.076 0.000 1.179 256 S CA 0.317 58.325 58.200 -0.319 0.000 0.838 256 S CB 0.684 63.707 63.200 -0.295 0.000 1.206 256 S HN 2.389 nan 8.310 nan 0.000 0.523 257 W N 1.119 122.432 121.300 0.021 0.000 2.632 257 W HA 0.085 4.745 4.660 -0.000 0.000 0.248 257 W C 1.035 177.691 176.519 0.228 0.000 1.259 257 W CA 0.864 58.277 57.345 0.114 0.000 1.288 257 W CB -0.955 28.576 29.460 0.118 0.000 1.136 257 W HN 0.692 nan 8.180 nan 0.000 0.640 258 I N -1.478 118.849 120.570 -0.405 0.000 3.883 258 I HA 0.222 4.391 4.170 -0.001 0.000 0.326 258 I C 0.142 176.017 176.117 -0.403 0.000 1.283 258 I CA -0.078 60.957 61.300 -0.442 0.000 1.161 258 I CB -0.284 37.210 38.000 -0.843 0.000 1.012 258 I HN -0.369 nan 8.210 nan 0.000 0.421 259 D N 2.623 122.904 120.400 -0.199 0.000 2.388 259 D HA 0.384 5.024 4.640 -0.001 0.000 0.254 259 D C 0.031 176.295 176.300 -0.059 0.000 1.111 259 D CA 0.226 54.123 54.000 -0.171 0.000 0.993 259 D CB 1.846 42.552 40.800 -0.156 0.000 1.118 259 D HN 0.241 nan 8.370 nan 0.000 0.502 260 T N -3.404 111.106 114.554 -0.073 0.000 2.886 260 T HA 0.558 4.908 4.350 -0.001 0.000 0.292 260 T C 0.736 175.384 174.700 -0.086 0.000 1.012 260 T CA -0.813 61.261 62.100 -0.044 0.000 0.982 260 T CB 1.791 70.625 68.868 -0.056 0.000 1.018 260 T HN 0.244 nan 8.240 nan 0.000 0.451 261 A N 2.348 125.063 122.820 -0.176 0.000 1.940 261 A HA -0.069 4.251 4.320 -0.001 0.000 0.219 261 A C 1.843 179.305 177.584 -0.204 0.000 1.176 261 A CA 1.865 53.714 52.037 -0.313 0.000 0.631 261 A CB -0.745 17.632 19.000 -1.038 0.000 0.814 261 A HN 0.966 nan 8.150 nan 0.000 0.446 262 D N -2.223 118.077 120.400 -0.166 0.000 2.339 262 D HA 0.259 4.899 4.640 -0.001 0.000 0.217 262 D C 1.163 177.420 176.300 -0.072 0.000 1.050 262 D CA 0.836 54.775 54.000 -0.100 0.000 0.856 262 D CB -0.681 40.074 40.800 -0.075 0.000 0.922 262 D HN 0.754 nan 8.370 nan 0.000 0.518 263 G N 0.590 109.344 108.800 -0.077 0.000 2.168 263 G HA2 -0.390 3.569 3.960 -0.001 0.000 0.263 263 G HA3 -0.390 3.569 3.960 -0.001 0.000 0.263 263 G C 1.196 176.046 174.900 -0.084 0.000 0.977 263 G CA 1.076 46.130 45.100 -0.076 0.000 0.659 263 G HN 0.677 nan 8.290 nan 0.000 0.533 264 S N -1.180 114.476 115.700 -0.074 0.000 2.447 264 S HA 0.563 5.032 4.470 -0.001 0.000 0.233 264 S C 1.112 175.645 174.600 -0.111 0.000 1.006 264 S CA 1.520 59.682 58.200 -0.063 0.000 0.957 264 S CB 0.242 63.428 63.200 -0.023 0.000 0.773 264 S HN 2.035 nan 8.310 nan 0.000 0.507 265 A N 0.557 123.261 122.820 -0.194 0.000 2.486 265 A HA 0.679 4.999 4.320 -0.001 0.000 0.300 265 A C 0.260 177.589 177.584 -0.425 0.000 1.048 265 A CA -0.660 51.153 52.037 -0.374 0.000 0.696 265 A CB 0.785 19.425 19.000 -0.600 0.000 1.278 265 A HN 0.160 nan 8.150 nan 0.000 0.405 266 N N -0.135 118.302 118.700 -0.438 0.000 1.192 266 N HA -0.218 4.522 4.740 -0.001 0.000 0.127 266 N C -0.150 175.249 175.510 -0.185 0.000 0.811 266 N CA 1.825 54.694 53.050 -0.301 0.000 0.897 266 N CB -1.060 37.153 38.487 -0.456 0.000 1.110 266 N HN 0.929 nan 8.380 nan 0.000 0.573 267 H N 1.268 120.296 119.070 -0.069 0.000 2.525 267 H HA 0.341 4.896 4.556 -0.001 0.000 0.339 267 H C 0.651 175.942 175.328 -0.062 0.000 1.109 267 H CA -0.244 55.804 56.048 -0.001 0.000 1.352 267 H CB 0.636 30.485 29.762 0.145 0.000 1.461 267 H HN 0.284 nan 8.280 nan 0.000 0.533 268 R N 2.146 122.672 120.500 0.043 0.000 2.351 268 R HA 0.375 4.714 4.340 -0.001 0.000 0.318 268 R C -0.853 175.460 176.300 0.022 0.000 1.055 268 R CA -0.443 55.657 56.100 0.001 0.000 0.968 268 R CB 0.099 30.385 30.300 -0.024 0.000 0.974 268 R HN 0.730 nan 8.270 nan 0.000 0.439 269 A N 6.645 129.465 122.820 0.001 0.000 2.269 269 A HA 0.441 4.761 4.320 -0.001 0.000 0.302 269 A C -0.388 177.248 177.584 0.087 0.000 1.266 269 A CA -0.598 51.442 52.037 0.005 0.000 0.894 269 A CB 0.330 19.327 19.000 -0.005 0.000 1.147 269 A HN 1.005 nan 8.150 nan 0.000 0.537 270 R N 0.734 121.250 120.500 0.028 0.000 2.826 270 R HA 0.438 4.778 4.340 -0.001 0.000 0.269 270 R C -0.200 176.078 176.300 -0.037 0.000 1.031 270 R CA -0.526 55.550 56.100 -0.039 0.000 0.900 270 R CB 0.724 30.867 30.300 -0.262 0.000 1.318 270 R HN 0.283 nan 8.270 nan 0.000 0.447 271 V N 0.927 120.773 119.914 -0.114 0.000 2.720 271 V HA -0.178 3.942 4.120 -0.001 0.000 0.256 271 V C 1.802 177.963 176.094 0.111 0.000 1.082 271 V CA 2.732 65.034 62.300 0.002 0.000 1.101 271 V CB -0.527 31.241 31.823 -0.092 0.000 0.693 271 V HN 0.951 nan 8.190 nan 0.000 0.479 272 T N -3.778 110.799 114.554 0.039 0.000 3.081 272 T HA 0.069 4.419 4.350 -0.001 0.000 0.250 272 T C 0.851 175.596 174.700 0.074 0.000 1.100 272 T CA 0.397 62.543 62.100 0.077 0.000 1.038 272 T CB -0.493 68.393 68.868 0.031 0.000 0.962 272 T HN 0.429 nan 8.240 nan 0.000 0.516 273 T N 4.319 118.903 114.554 0.050 0.000 2.908 273 T HA 0.270 4.620 4.350 -0.001 0.000 0.301 273 T C 0.211 174.985 174.700 0.124 0.000 1.019 273 T CA -0.109 62.037 62.100 0.076 0.000 1.152 273 T CB 0.143 69.009 68.868 -0.004 0.000 0.966 273 T HN 0.673 nan 8.240 nan 0.000 0.540 274 R N 2.523 123.141 120.500 0.196 0.000 2.739 274 R HA 0.784 5.124 4.340 -0.001 0.000 0.271 274 R C -1.119 175.179 176.300 -0.004 0.000 1.010 274 R CA -1.112 55.071 56.100 0.139 0.000 0.897 274 R CB 1.723 32.074 30.300 0.085 0.000 1.236 274 R HN 0.718 nan 8.270 nan 0.000 0.466 275 M N -0.305 119.107 119.600 -0.315 0.000 2.813 275 M HA 0.714 5.193 4.480 -0.001 0.000 0.270 275 M C -1.244 174.611 176.300 -0.742 0.000 1.267 275 M CA -0.914 54.077 55.300 -0.514 0.000 0.822 275 M CB 2.171 34.308 32.600 -0.772 0.000 1.671 275 M HN 0.667 nan 8.290 nan 0.000 0.468 276 G N 0.710 108.820 108.800 -1.150 0.000 2.432 276 G HA2 0.687 4.646 3.960 -0.001 0.000 0.331 276 G HA3 0.687 4.646 3.960 -0.001 0.000 0.331 276 G C -1.918 172.541 174.900 -0.734 0.000 1.170 276 G CA -0.472 43.835 45.100 -1.322 0.000 0.943 276 G HN 0.746 nan 8.290 nan 0.000 0.483 277 N N -0.825 117.618 118.700 -0.428 0.000 2.331 277 N HA 0.485 5.225 4.740 -0.001 0.000 0.280 277 N C 0.037 175.532 175.510 -0.026 0.000 1.155 277 N CA -0.435 52.472 53.050 -0.238 0.000 0.822 277 N CB 1.892 40.187 38.487 -0.321 0.000 1.619 277 N HN 0.660 nan 8.380 nan 0.000 0.476 278 T N 0.116 114.671 114.554 0.002 0.000 2.930 278 T HA 0.218 4.567 4.350 -0.001 0.000 0.306 278 T C -1.620 173.153 174.700 0.122 0.000 1.045 278 T CA -0.784 61.332 62.100 0.026 0.000 1.134 278 T CB 1.036 69.911 68.868 0.011 0.000 0.961 278 T HN 0.396 nan 8.240 nan 0.000 0.545 279 P HA -0.030 nan 4.420 nan 0.000 0.226 279 P C 0.555 177.846 177.300 -0.016 0.000 1.153 279 P CA 0.864 63.878 63.100 -0.143 0.000 0.777 279 P CB 0.022 31.566 31.700 -0.259 0.000 0.794 280 D N -1.435 119.018 120.400 0.088 0.000 2.339 280 D HA 0.024 4.664 4.640 -0.001 0.000 0.217 280 D C 0.351 176.746 176.300 0.158 0.000 1.050 280 D CA -0.093 54.008 54.000 0.168 0.000 0.856 280 D CB -0.685 40.275 40.800 0.267 0.000 0.922 280 D HN -0.048 nan 8.370 nan 0.000 0.518 281 S N 0.031 115.854 115.700 0.205 0.000 2.584 281 S HA 0.572 5.042 4.470 -0.001 0.000 0.270 281 S C 0.255 175.054 174.600 0.331 0.000 1.346 281 S CA -0.083 58.240 58.200 0.205 0.000 1.018 281 S CB 1.077 64.398 63.200 0.202 0.000 0.899 281 S HN 0.571 nan 8.310 nan 0.000 0.542 282 A N 1.183 124.133 122.820 0.216 0.000 2.594 282 A HA 0.771 5.091 4.320 -0.001 0.000 0.296 282 A C -0.486 177.264 177.584 0.276 0.000 1.061 282 A CA -0.491 51.712 52.037 0.276 0.000 0.689 282 A CB 1.219 20.397 19.000 0.298 0.000 1.280 282 A HN 1.313 nan 8.150 nan 0.000 0.406 283 S N -0.135 115.709 115.700 0.241 0.000 2.636 283 S HA 0.564 5.034 4.470 -0.001 0.000 0.268 283 S C -0.819 173.775 174.600 -0.009 0.000 1.159 283 S CA 0.187 58.520 58.200 0.223 0.000 0.815 283 S CB 1.195 64.389 63.200 -0.010 0.000 1.130 283 S HN 1.203 nan 8.310 nan 0.000 0.471 284 D N 0.238 120.764 120.400 0.210 0.000 2.325 284 D HA 0.104 4.743 4.640 -0.001 0.000 0.234 284 D C 0.517 177.159 176.300 0.570 0.000 1.122 284 D CA -0.069 54.092 54.000 0.268 0.000 0.850 284 D CB -0.723 40.408 40.800 0.551 0.000 0.921 284 D HN 0.586 nan 8.370 nan 0.000 0.513 285 N N 0.149 119.130 118.700 0.468 0.000 2.377 285 N HA 0.136 4.876 4.740 -0.001 0.000 0.259 285 N C -0.807 174.899 175.510 0.327 0.000 1.332 285 N CA -0.538 52.806 53.050 0.490 0.000 0.877 285 N CB 0.209 38.898 38.487 0.337 0.000 1.299 285 N HN 0.133 nan 8.380 nan 0.000 0.501 286 L N -0.006 121.342 121.223 0.208 0.000 2.438 286 L HA 0.894 5.234 4.340 -0.001 0.000 0.270 286 L C -0.196 176.766 176.870 0.155 0.000 0.972 286 L CA -0.277 54.626 54.840 0.104 0.000 0.831 286 L CB 1.646 43.652 42.059 -0.089 0.000 1.273 286 L HN 0.197 nan 8.230 nan 0.000 0.405 287 G N 2.846 111.764 108.800 0.197 0.000 3.107 287 G HA2 0.757 4.717 3.960 -0.001 0.000 0.233 287 G HA3 0.757 4.717 3.960 -0.001 0.000 0.233 287 G C -1.381 173.840 174.900 0.534 0.000 1.168 287 G CA 0.055 45.356 45.100 0.334 0.000 0.801 287 G HN 0.910 nan 8.290 nan 0.000 0.605 288 F N -1.247 118.830 119.950 0.213 0.000 2.770 288 F HA 0.806 5.333 4.527 -0.000 0.000 0.313 288 F C -0.922 175.009 175.800 0.218 0.000 1.154 288 F CA -1.443 56.718 58.000 0.267 0.000 0.923 288 F CB 1.104 40.301 39.000 0.328 0.000 1.301 288 F HN 0.816 nan 8.300 nan 0.000 0.449 289 R N 1.043 121.729 120.500 0.310 0.000 2.867 289 R HA 0.917 5.256 4.340 -0.001 0.000 0.268 289 R C -1.666 174.853 176.300 0.366 0.000 1.014 289 R CA -0.703 55.510 56.100 0.188 0.000 0.946 289 R CB 1.520 31.935 30.300 0.192 0.000 1.208 289 R HN 0.871 nan 8.270 nan 0.000 0.477 290 c N 0.490 119.263 118.600 0.288 0.000 2.325 290 c HA 0.969 5.539 4.570 -0.001 0.000 0.370 290 c C 0.338 174.563 174.090 0.225 0.000 1.217 290 c CA 0.023 56.526 56.329 0.289 0.000 2.254 290 c CB 1.213 43.891 42.510 0.279 0.000 2.282 290 c HN 0.961 nan 8.230 nan 0.000 0.564 291 A N 0.161 123.100 122.820 0.199 0.000 2.524 291 A HA 1.025 5.345 4.320 -0.001 0.000 0.289 291 A C -1.259 176.412 177.584 0.145 0.000 1.248 291 A CA -0.087 52.072 52.037 0.202 0.000 0.712 291 A CB 1.086 20.242 19.000 0.261 0.000 1.312 291 A HN 1.932 nan 8.150 nan 0.000 0.441 292 A N 0.147 123.063 122.820 0.159 0.000 2.577 292 A HA 0.613 4.933 4.320 -0.001 0.000 0.297 292 A C -1.618 176.040 177.584 0.123 0.000 1.060 292 A CA -0.651 51.445 52.037 0.099 0.000 0.697 292 A CB 0.665 19.695 19.000 0.050 0.000 1.281 292 A HN 0.718 nan 8.150 nan 0.000 0.402 293 D N 1.701 122.150 120.400 0.080 0.000 2.478 293 D HA 0.395 5.035 4.640 -0.001 0.000 0.234 293 D C 1.212 177.546 176.300 0.056 0.000 1.154 293 D CA 1.418 55.462 54.000 0.074 0.000 0.874 293 D CB 0.755 41.577 40.800 0.037 0.000 1.198 293 D HN 0.890 nan 8.370 nan 0.000 0.455 294 A N 0.000 122.852 122.820 0.053 0.000 2.254 294 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 294 A CA 0.000 52.044 52.037 0.011 0.000 0.836 294 A CB 0.000 19.002 19.000 0.003 0.000 0.831 294 A HN 0.000 nan 8.150 nan 0.000 0.486