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 1yg6_1_K DATA FIRST_RESID 16 DATA SEQUENCE SFDIYSRLLK ERVIFLTGQV EDHMANLIVA QMLFLEAENP EKDIYLYINS DATA SEQUENCE PGGVITAGMS IYDTMQFIKP DVSTICMGQA ASMGAFLLTA GAKGKRFCLP DATA SEQUENCE NSRVMIHQPL GGYQGQATDI EIHAREILKV KGRMNELMAL HTGQSLEQIE DATA SEQUENCE RDTERDRFLS APEAVEYGLV DSILTHRN 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.253 174.600 -0.579 0.000 1.055 16 S CA 0.000 57.785 58.200 -0.691 0.000 1.107 16 S CB 0.000 62.407 63.200 -1.322 0.000 0.593 17 F N 3.164 123.114 119.950 0.001 0.000 2.588 17 F HA 0.622 5.150 4.527 0.002 0.000 0.318 17 F C -0.749 175.049 175.800 -0.004 0.000 1.155 17 F CA -2.121 55.882 58.000 0.005 0.000 0.967 17 F CB 0.379 39.387 39.000 0.012 0.000 1.236 17 F HN 0.033 nan 8.300 nan 0.000 0.455 18 D N 2.113 122.635 120.400 0.204 0.000 2.360 18 D HA 0.063 4.704 4.640 0.001 0.000 0.242 18 D C 1.169 177.512 176.300 0.071 0.000 1.184 18 D CA -0.381 53.683 54.000 0.107 0.000 0.930 18 D CB 1.646 42.495 40.800 0.081 0.000 1.161 18 D HN 0.588 nan 8.370 nan 0.000 0.447 19 I N 0.379 120.910 120.570 -0.065 0.000 2.264 19 I HA -0.298 3.873 4.170 0.001 0.000 0.248 19 I C 1.744 177.779 176.117 -0.137 0.000 1.111 19 I CA 1.356 62.556 61.300 -0.168 0.000 1.382 19 I CB -0.397 37.394 38.000 -0.349 0.000 1.060 19 I HN 0.365 nan 8.210 nan 0.000 0.418 20 Y N 0.026 120.357 120.300 0.051 0.000 2.293 20 Y HA -0.122 4.428 4.550 0.001 0.000 0.291 20 Y C 2.794 178.758 175.900 0.107 0.000 1.137 20 Y CA 1.317 59.476 58.100 0.097 0.000 1.202 20 Y CB -1.087 37.422 38.460 0.082 0.000 0.990 20 Y HN 0.126 nan 8.280 nan 0.000 0.537 21 S N -0.476 115.351 115.700 0.212 0.000 2.383 21 S HA -0.142 4.329 4.470 0.001 0.000 0.227 21 S C 2.166 176.825 174.600 0.097 0.000 1.026 21 S CA 0.687 58.973 58.200 0.144 0.000 0.981 21 S CB -0.127 63.151 63.200 0.130 0.000 0.818 21 S HN 0.240 nan 8.310 nan 0.000 0.472 22 R N 1.534 122.064 120.500 0.050 0.000 2.073 22 R HA 0.058 4.399 4.340 0.001 0.000 0.234 22 R C 2.028 178.343 176.300 0.024 0.000 1.134 22 R CA 1.300 57.371 56.100 -0.049 0.000 0.952 22 R CB -1.073 29.155 30.300 -0.119 0.000 0.850 22 R HN 0.425 nan 8.270 nan 0.000 0.433 23 L N 0.378 121.663 121.223 0.103 0.000 2.201 23 L HA -0.152 4.189 4.340 0.001 0.000 0.212 23 L C 2.316 179.282 176.870 0.160 0.000 1.105 23 L CA 0.310 55.242 54.840 0.153 0.000 0.775 23 L CB -0.389 41.840 42.059 0.283 0.000 0.913 23 L HN 0.131 nan 8.230 nan 0.000 0.440 24 L N 0.197 121.526 121.223 0.176 0.000 2.131 24 L HA -0.192 4.149 4.340 0.001 0.000 0.210 24 L C 2.384 179.355 176.870 0.168 0.000 1.092 24 L CA 1.722 56.667 54.840 0.177 0.000 0.759 24 L CB -0.505 41.656 42.059 0.170 0.000 0.903 24 L HN 0.103 nan 8.230 nan 0.000 0.435 25 K N -0.521 119.956 120.400 0.129 0.000 2.211 25 K HA -0.127 4.194 4.320 0.001 0.000 0.204 25 K C 1.109 177.763 176.600 0.090 0.000 1.047 25 K CA 1.104 57.455 56.287 0.107 0.000 0.935 25 K CB -0.046 32.479 32.500 0.043 0.000 0.728 25 K HN 0.339 nan 8.250 nan 0.000 0.452 26 E N 0.405 120.659 120.200 0.091 0.000 2.444 26 E HA 0.066 4.417 4.350 0.001 0.000 0.191 26 E C -0.381 176.300 176.600 0.136 0.000 1.041 26 E CA -0.036 56.418 56.400 0.089 0.000 0.883 26 E CB 0.345 30.084 29.700 0.065 0.000 1.024 26 E HN 0.178 nan 8.360 nan 0.000 0.470 27 R N -0.588 119.996 120.500 0.141 0.000 3.656 27 R HA -0.112 4.229 4.340 0.001 0.000 0.297 27 R C -0.600 175.810 176.300 0.184 0.000 1.166 27 R CA 0.285 56.474 56.100 0.148 0.000 0.799 27 R CB -2.347 28.030 30.300 0.127 0.000 1.285 27 R HN -0.076 nan 8.270 nan 0.000 0.477 28 V N 1.861 121.865 119.914 0.151 0.000 2.459 28 V HA 0.581 4.702 4.120 0.001 0.000 0.295 28 V C 0.518 176.618 176.094 0.011 0.000 1.029 28 V CA -0.482 61.873 62.300 0.091 0.000 0.874 28 V CB 2.105 33.958 31.823 0.051 0.000 0.985 28 V HN 0.149 nan 8.190 nan 0.000 0.438 29 I N 4.267 124.794 120.570 -0.072 0.000 2.545 29 I HA 0.517 4.688 4.170 0.001 0.000 0.292 29 I C -1.193 174.826 176.117 -0.163 0.000 1.040 29 I CA -0.409 60.868 61.300 -0.038 0.000 1.068 29 I CB 2.262 40.281 38.000 0.031 0.000 1.251 29 I HN 0.402 nan 8.210 nan 0.000 0.424 30 F N 5.958 125.957 119.950 0.082 0.000 2.436 30 F HA 0.444 4.972 4.527 0.001 0.000 0.340 30 F C -0.291 175.520 175.800 0.018 0.000 1.113 30 F CA -0.806 57.233 58.000 0.065 0.000 1.022 30 F CB 1.654 40.633 39.000 -0.036 0.000 1.128 30 F HN 0.146 nan 8.300 nan 0.000 0.466 31 L N 3.998 125.357 121.223 0.227 0.000 2.324 31 L HA 0.596 4.937 4.340 0.001 0.000 0.274 31 L C -0.823 176.133 176.870 0.145 0.000 1.012 31 L CA -0.247 54.677 54.840 0.139 0.000 0.859 31 L CB 0.306 42.431 42.059 0.111 0.000 1.224 31 L HN 0.555 nan 8.230 nan 0.000 0.429 32 T N 3.512 118.125 114.554 0.099 0.000 2.848 32 T HA 0.839 5.190 4.350 0.001 0.000 0.285 32 T C 0.087 174.816 174.700 0.048 0.000 0.995 32 T CA 0.019 62.164 62.100 0.075 0.000 0.970 32 T CB 1.567 70.457 68.868 0.038 0.000 0.976 32 T HN 1.191 nan 8.240 nan 0.000 0.441 33 G N 2.235 111.065 108.800 0.050 0.000 2.681 33 G HA2 -0.165 3.796 3.960 0.001 0.000 0.220 33 G HA3 -0.165 3.796 3.960 0.001 0.000 0.220 33 G C -0.355 174.571 174.900 0.044 0.000 1.353 33 G CA -0.449 44.676 45.100 0.041 0.000 0.872 33 G HN 0.956 nan 8.290 nan 0.000 0.557 34 Q N -0.656 119.168 119.800 0.039 0.000 2.300 34 Q HA 0.404 4.745 4.340 0.001 0.000 0.280 34 Q C 0.336 176.361 176.000 0.042 0.000 1.033 34 Q CA -0.387 55.440 55.803 0.040 0.000 0.903 34 Q CB 0.672 29.432 28.738 0.037 0.000 1.195 34 Q HN 0.733 nan 8.270 nan 0.000 0.386 35 V N 5.249 125.188 119.914 0.042 0.000 2.455 35 V HA 0.231 4.352 4.120 0.001 0.000 0.273 35 V C 0.232 176.349 176.094 0.038 0.000 1.045 35 V CA 0.201 62.526 62.300 0.043 0.000 0.976 35 V CB 0.833 32.682 31.823 0.043 0.000 0.993 35 V HN 0.855 nan 8.190 nan 0.000 0.475 36 E N 3.476 123.700 120.200 0.040 0.000 2.445 36 E HA 0.215 4.566 4.350 0.001 0.000 0.279 36 E C -0.216 176.397 176.600 0.022 0.000 1.018 36 E CA -0.547 55.877 56.400 0.039 0.000 0.816 36 E CB 2.041 31.779 29.700 0.062 0.000 1.356 36 E HN 0.473 nan 8.360 nan 0.000 0.462 37 D N 0.642 121.033 120.400 -0.016 0.000 2.133 37 D HA -0.182 4.458 4.640 0.001 0.000 0.192 37 D C 1.535 177.730 176.300 -0.174 0.000 1.001 37 D CA 1.950 55.877 54.000 -0.122 0.000 0.844 37 D CB -0.220 40.439 40.800 -0.235 0.000 0.944 37 D HN 0.480 nan 8.370 nan 0.000 0.447 38 H N -0.167 118.912 119.070 0.015 0.000 2.333 38 H HA -0.053 4.504 4.556 0.001 0.000 0.302 38 H C 2.135 177.471 175.328 0.014 0.000 1.075 38 H CA 1.672 57.728 56.048 0.013 0.000 1.348 38 H CB -0.251 29.518 29.762 0.010 0.000 1.393 38 H HN 0.195 nan 8.280 nan 0.000 0.509 39 M N -0.032 119.640 119.600 0.121 0.000 2.229 39 M HA 0.096 4.577 4.480 0.001 0.000 0.264 39 M C 2.307 178.637 176.300 0.050 0.000 1.063 39 M CA 1.887 57.230 55.300 0.071 0.000 1.114 39 M CB -0.391 32.242 32.600 0.056 0.000 1.387 39 M HN 0.135 nan 8.290 nan 0.000 0.420 40 A N 0.361 123.203 122.820 0.038 0.000 1.968 40 A HA -0.086 4.235 4.320 0.001 0.000 0.217 40 A C 2.113 179.711 177.584 0.023 0.000 1.169 40 A CA 1.866 53.921 52.037 0.030 0.000 0.638 40 A CB -1.188 17.825 19.000 0.021 0.000 0.812 40 A HN 0.675 nan 8.150 nan 0.000 0.446 41 N N -0.618 118.087 118.700 0.008 0.000 2.188 41 N HA -0.112 4.628 4.740 0.001 0.000 0.184 41 N C 1.538 177.066 175.510 0.030 0.000 1.018 41 N CA 1.129 54.183 53.050 0.006 0.000 0.858 41 N CB -0.233 38.243 38.487 -0.018 0.000 0.989 41 N HN 0.309 nan 8.380 nan 0.000 0.426 42 L N 0.529 121.776 121.223 0.040 0.000 2.083 42 L HA 0.010 4.351 4.340 0.001 0.000 0.209 42 L C 1.722 178.618 176.870 0.043 0.000 1.083 42 L CA 1.357 56.222 54.840 0.041 0.000 0.752 42 L CB -0.334 41.748 42.059 0.038 0.000 0.899 42 L HN 0.304 nan 8.230 nan 0.000 0.433 43 I N -2.125 118.471 120.570 0.044 0.000 2.202 43 I HA -0.251 3.920 4.170 0.001 0.000 0.242 43 I C 2.293 178.443 176.117 0.055 0.000 1.091 43 I CA 0.964 62.294 61.300 0.051 0.000 1.368 43 I CB -0.309 37.721 38.000 0.051 0.000 1.058 43 I HN 0.017 nan 8.210 nan 0.000 0.410 44 V N 1.191 121.134 119.914 0.049 0.000 2.332 44 V HA -0.332 3.789 4.120 0.001 0.000 0.248 44 V C 2.727 178.860 176.094 0.066 0.000 1.055 44 V CA 2.107 64.438 62.300 0.051 0.000 1.038 44 V CB -1.035 30.810 31.823 0.036 0.000 0.651 44 V HN 0.508 nan 8.190 nan 0.000 0.450 45 A N -1.022 121.836 122.820 0.063 0.000 1.902 45 A HA -0.298 4.023 4.320 0.001 0.000 0.217 45 A C 2.172 179.828 177.584 0.121 0.000 1.181 45 A CA 1.996 54.081 52.037 0.081 0.000 0.623 45 A CB -0.483 18.550 19.000 0.056 0.000 0.818 45 A HN 0.628 nan 8.150 nan 0.000 0.443 46 Q N -1.064 118.800 119.800 0.106 0.000 2.124 46 Q HA -0.116 4.225 4.340 0.001 0.000 0.202 46 Q C 2.201 178.308 176.000 0.178 0.000 0.977 46 Q CA 1.693 57.585 55.803 0.150 0.000 0.850 46 Q CB -0.256 28.548 28.738 0.109 0.000 0.901 46 Q HN 0.723 nan 8.270 nan 0.000 0.429 47 M N 0.008 119.677 119.600 0.115 0.000 2.117 47 M HA -0.169 4.312 4.480 0.001 0.000 0.262 47 M C 2.039 178.393 176.300 0.090 0.000 1.065 47 M CA 1.343 56.693 55.300 0.084 0.000 1.114 47 M CB -0.184 32.449 32.600 0.056 0.000 1.361 47 M HN 0.228 nan 8.290 nan 0.000 0.408 48 L N -1.088 120.204 121.223 0.114 0.000 2.141 48 L HA -0.189 4.151 4.340 0.001 0.000 0.209 48 L C 2.463 179.404 176.870 0.119 0.000 1.094 48 L CA 0.990 55.897 54.840 0.110 0.000 0.763 48 L CB -0.631 41.497 42.059 0.115 0.000 0.908 48 L HN 0.230 nan 8.230 nan 0.000 0.437 49 F N 0.769 120.739 119.950 0.034 0.000 2.113 49 F HA -0.179 4.349 4.527 0.001 0.000 0.297 49 F C 2.180 177.996 175.800 0.026 0.000 1.103 49 F CA 1.453 59.472 58.000 0.032 0.000 1.248 49 F CB -0.219 38.803 39.000 0.037 0.000 0.999 49 F HN -0.152 nan 8.300 nan 0.000 0.475 50 L N 0.272 121.466 121.223 -0.049 0.000 2.083 50 L HA -0.214 4.126 4.340 0.001 0.000 0.209 50 L C 2.548 179.317 176.870 -0.168 0.000 1.083 50 L CA 1.916 56.668 54.840 -0.146 0.000 0.752 50 L CB -0.876 41.195 42.059 0.020 0.000 0.899 50 L HN 0.312 nan 8.230 nan 0.000 0.433 51 E N 0.616 120.757 120.200 -0.098 0.000 2.077 51 E HA -0.253 4.098 4.350 0.001 0.000 0.193 51 E C 2.183 178.712 176.600 -0.118 0.000 0.989 51 E CA 1.295 57.642 56.400 -0.088 0.000 0.800 51 E CB -0.007 29.668 29.700 -0.041 0.000 0.746 51 E HN 0.448 nan 8.360 nan 0.000 0.452 52 A N 0.987 123.722 122.820 -0.142 0.000 2.015 52 A HA -0.145 4.175 4.320 0.001 0.000 0.219 52 A C 1.951 179.416 177.584 -0.199 0.000 1.163 52 A CA 1.184 53.137 52.037 -0.141 0.000 0.646 52 A CB -0.294 18.639 19.000 -0.112 0.000 0.806 52 A HN 0.240 nan 8.150 nan 0.000 0.448 53 E N -0.564 119.444 120.200 -0.320 0.000 2.158 53 E HA -0.050 4.301 4.350 0.001 0.000 0.191 53 E C -0.106 176.395 176.600 -0.165 0.000 0.982 53 E CA 0.549 56.772 56.400 -0.296 0.000 0.823 53 E CB 0.065 29.499 29.700 -0.445 0.000 0.766 53 E HN 0.522 nan 8.360 nan 0.000 0.468 54 N N -0.788 117.826 118.700 -0.143 0.000 3.193 54 N HA 0.034 4.774 4.740 0.001 0.000 0.234 54 N C -2.568 172.888 175.510 -0.090 0.000 1.267 54 N CA -0.777 52.216 53.050 -0.095 0.000 0.875 54 N CB 1.378 39.819 38.487 -0.075 0.000 1.592 54 N HN -0.228 nan 8.380 nan 0.000 0.648 55 P HA 0.032 nan 4.420 nan 0.000 0.242 55 P C 0.388 177.639 177.300 -0.081 0.000 1.197 55 P CA 0.904 63.954 63.100 -0.084 0.000 0.765 55 P CB 0.765 32.417 31.700 -0.080 0.000 0.936 56 E N -0.088 120.070 120.200 -0.070 0.000 2.206 56 E HA 0.076 4.426 4.350 0.001 0.000 0.195 56 E C 0.569 177.130 176.600 -0.065 0.000 0.935 56 E CA 0.034 56.396 56.400 -0.064 0.000 0.875 56 E CB 0.126 29.795 29.700 -0.050 0.000 0.841 56 E HN 0.243 nan 8.360 nan 0.000 0.477 57 K N 2.158 122.522 120.400 -0.060 0.000 2.436 57 K HA 0.014 4.335 4.320 0.001 0.000 0.275 57 K C -0.468 176.073 176.600 -0.098 0.000 0.999 57 K CA -0.182 56.071 56.287 -0.057 0.000 0.980 57 K CB 0.450 32.930 32.500 -0.033 0.000 0.919 57 K HN -0.033 nan 8.250 nan 0.000 0.484 58 D N 1.773 122.093 120.400 -0.132 0.000 2.400 58 D HA 0.110 4.751 4.640 0.001 0.000 0.238 58 D C 0.050 176.131 176.300 -0.365 0.000 1.157 58 D CA 0.337 54.173 54.000 -0.274 0.000 0.889 58 D CB 0.540 41.110 40.800 -0.383 0.000 1.199 58 D HN 0.254 nan 8.370 nan 0.000 0.436 59 I N 1.255 121.567 120.570 -0.429 0.000 2.530 59 I HA 0.228 4.399 4.170 0.001 0.000 0.297 59 I C -0.871 174.933 176.117 -0.521 0.000 1.011 59 I CA -0.893 60.210 61.300 -0.328 0.000 1.107 59 I CB 1.275 39.184 38.000 -0.152 0.000 1.285 59 I HN 0.172 nan 8.210 nan 0.000 0.436 60 Y N 5.933 126.199 120.300 -0.055 0.000 2.334 60 Y HA 0.481 5.032 4.550 0.001 0.000 0.336 60 Y C -0.417 175.397 175.900 -0.142 0.000 0.960 60 Y CA -0.729 57.302 58.100 -0.114 0.000 1.164 60 Y CB 1.508 39.889 38.460 -0.132 0.000 1.155 60 Y HN 0.316 nan 8.280 nan 0.000 0.478 61 L N 5.167 126.357 121.223 -0.055 0.000 2.295 61 L HA 0.487 4.827 4.340 0.001 0.000 0.281 61 L C -1.514 175.308 176.870 -0.081 0.000 1.018 61 L CA -0.709 54.100 54.840 -0.051 0.000 0.841 61 L CB -0.071 41.970 42.059 -0.030 0.000 1.218 61 L HN 0.466 nan 8.230 nan 0.000 0.424 62 Y N 5.260 125.502 120.300 -0.097 0.000 2.319 62 Y HA 0.504 5.055 4.550 0.001 0.000 0.328 62 Y C 0.155 176.100 175.900 0.075 0.000 1.133 62 Y CA 0.159 58.253 58.100 -0.010 0.000 1.265 62 Y CB 1.061 39.497 38.460 -0.039 0.000 1.218 62 Y HN 0.429 nan 8.280 nan 0.000 0.508 63 I N 3.617 124.332 120.570 0.240 0.000 2.436 63 I HA 0.280 4.451 4.170 0.001 0.000 0.289 63 I C -0.756 175.469 176.117 0.180 0.000 1.010 63 I CA -0.755 60.652 61.300 0.179 0.000 1.098 63 I CB 1.710 39.775 38.000 0.108 0.000 1.266 63 I HN 0.542 nan 8.210 nan 0.000 0.434 64 N N 4.249 123.043 118.700 0.158 0.000 2.653 64 N HA 0.340 5.081 4.740 0.001 0.000 0.261 64 N C -1.756 173.811 175.510 0.095 0.000 1.216 64 N CA -0.118 53.007 53.050 0.125 0.000 0.784 64 N CB 1.493 40.056 38.487 0.128 0.000 1.327 64 N HN 0.587 nan 8.380 nan 0.000 0.539 65 S N 2.673 118.420 115.700 0.080 0.000 2.537 65 S HA 0.616 5.086 4.470 0.001 0.000 0.270 65 S C -2.452 172.177 174.600 0.048 0.000 1.142 65 S CA -1.064 57.174 58.200 0.063 0.000 0.870 65 S CB 1.713 64.952 63.200 0.066 0.000 1.112 65 S HN 0.331 nan 8.310 nan 0.000 0.466 66 P HA 0.320 nan 4.420 nan 0.000 0.251 66 P C 0.802 178.110 177.300 0.014 0.000 1.223 66 P CA 0.814 63.933 63.100 0.030 0.000 0.796 66 P CB 0.065 31.789 31.700 0.040 0.000 1.068 67 G N -1.295 107.519 108.800 0.023 0.000 2.352 67 G HA2 0.329 4.290 3.960 0.001 0.000 0.324 67 G HA3 0.329 4.290 3.960 0.001 0.000 0.324 67 G C -0.357 174.562 174.900 0.032 0.000 1.249 67 G CA -0.294 44.818 45.100 0.020 0.000 1.053 67 G HN 0.556 nan 8.290 nan 0.000 0.492 68 G N -2.642 106.177 108.800 0.032 0.000 2.441 68 G HA2 0.537 4.498 3.960 0.001 0.000 0.222 68 G HA3 0.537 4.498 3.960 0.001 0.000 0.222 68 G C -0.623 174.289 174.900 0.021 0.000 1.254 68 G CA 0.622 45.741 45.100 0.031 0.000 0.959 68 G HN 1.849 nan 8.290 nan 0.000 0.474 69 V N 2.221 122.145 119.914 0.016 0.000 2.529 69 V HA 0.166 4.286 4.120 0.001 0.000 0.292 69 V C 1.926 178.013 176.094 -0.012 0.000 1.028 69 V CA 0.243 62.545 62.300 0.004 0.000 1.074 69 V CB 0.667 32.494 31.823 0.007 0.000 0.958 69 V HN 0.593 nan 8.190 nan 0.000 0.481 70 I N 3.848 124.399 120.570 -0.032 0.000 2.179 70 I HA -0.225 3.946 4.170 0.001 0.000 0.242 70 I C 2.650 178.730 176.117 -0.060 0.000 1.088 70 I CA 1.980 63.238 61.300 -0.070 0.000 1.357 70 I CB -0.475 37.464 38.000 -0.101 0.000 1.051 70 I HN 0.924 nan 8.210 nan 0.000 0.409 71 T N -0.439 114.090 114.554 -0.041 0.000 2.759 71 T HA -0.144 4.207 4.350 0.001 0.000 0.269 71 T C 1.988 176.680 174.700 -0.013 0.000 1.042 71 T CA 1.096 63.178 62.100 -0.030 0.000 1.140 71 T CB -0.554 68.300 68.868 -0.023 0.000 0.864 71 T HN 0.368 nan 8.240 nan 0.000 0.455 72 A N 1.849 124.663 122.820 -0.010 0.000 1.902 72 A HA 0.269 4.590 4.320 0.001 0.000 0.217 72 A C 2.749 180.347 177.584 0.024 0.000 1.181 72 A CA 1.595 53.632 52.037 0.000 0.000 0.623 72 A CB -1.562 17.439 19.000 0.000 0.000 0.818 72 A HN 0.616 nan 8.150 nan 0.000 0.443 73 G N -1.103 107.712 108.800 0.025 0.000 2.408 73 G HA2 -0.143 3.818 3.960 0.001 0.000 0.217 73 G HA3 -0.143 3.818 3.960 0.001 0.000 0.217 73 G C 1.408 176.371 174.900 0.106 0.000 1.150 73 G CA 1.145 46.283 45.100 0.063 0.000 0.776 73 G HN 0.331 nan 8.290 nan 0.000 0.542 74 M N 2.078 121.712 119.600 0.056 0.000 2.374 74 M HA -0.022 4.459 4.480 0.001 0.000 0.264 74 M C 2.827 179.213 176.300 0.142 0.000 1.067 74 M CA 1.303 56.665 55.300 0.103 0.000 1.103 74 M CB -0.876 31.729 32.600 0.007 0.000 1.402 74 M HN 0.426 nan 8.290 nan 0.000 0.444 75 S N 0.306 116.056 115.700 0.083 0.000 2.383 75 S HA -0.060 4.410 4.470 0.001 0.000 0.227 75 S C 1.959 176.610 174.600 0.086 0.000 1.026 75 S CA 0.833 59.071 58.200 0.064 0.000 0.981 75 S CB -0.699 62.515 63.200 0.024 0.000 0.818 75 S HN 0.485 nan 8.310 nan 0.000 0.472 76 I N 0.109 120.742 120.570 0.105 0.000 2.233 76 I HA -0.085 4.085 4.170 0.001 0.000 0.243 76 I C 2.537 178.729 176.117 0.125 0.000 1.093 76 I CA 1.626 62.986 61.300 0.101 0.000 1.380 76 I CB -0.555 37.505 38.000 0.100 0.000 1.067 76 I HN 0.282 nan 8.210 nan 0.000 0.413 77 Y N 2.193 122.542 120.300 0.083 0.000 2.081 77 Y HA -0.355 4.195 4.550 0.001 0.000 0.280 77 Y C 2.227 178.178 175.900 0.086 0.000 1.163 77 Y CA 2.032 60.190 58.100 0.096 0.000 1.135 77 Y CB -0.327 38.257 38.460 0.207 0.000 0.970 77 Y HN 0.171 nan 8.280 nan 0.000 0.498 78 D N -0.873 119.674 120.400 0.245 0.000 2.178 78 D HA -0.149 4.492 4.640 0.001 0.000 0.201 78 D C 2.121 178.458 176.300 0.062 0.000 0.980 78 D CA 1.856 55.941 54.000 0.143 0.000 0.842 78 D CB -0.372 40.523 40.800 0.158 0.000 0.948 78 D HN 0.412 nan 8.370 nan 0.000 0.472 79 T N 0.430 115.017 114.554 0.055 0.000 2.821 79 T HA -0.063 4.288 4.350 0.001 0.000 0.267 79 T C 2.118 176.854 174.700 0.059 0.000 1.046 79 T CA 0.717 62.865 62.100 0.081 0.000 1.139 79 T CB -0.066 68.838 68.868 0.060 0.000 0.871 79 T HN 0.136 nan 8.240 nan 0.000 0.454 80 M N 0.853 120.431 119.600 -0.037 0.000 2.108 80 M HA -0.140 4.341 4.480 0.001 0.000 0.261 80 M C 2.573 178.800 176.300 -0.121 0.000 1.066 80 M CA 1.393 56.634 55.300 -0.099 0.000 1.107 80 M CB -0.282 32.213 32.600 -0.175 0.000 1.356 80 M HN 0.109 nan 8.290 nan 0.000 0.406 81 Q N -0.585 119.114 119.800 -0.168 0.000 2.083 81 Q HA -0.084 4.256 4.340 0.001 0.000 0.198 81 Q C 1.963 177.954 176.000 -0.015 0.000 0.969 81 Q CA 1.452 57.180 55.803 -0.126 0.000 0.838 81 Q CB -0.859 27.779 28.738 -0.167 0.000 0.900 81 Q HN 0.503 nan 8.270 nan 0.000 0.436 82 F N 2.616 122.517 119.950 -0.082 0.000 2.075 82 F HA -0.096 4.432 4.527 0.001 0.000 0.297 82 F C 1.319 177.091 175.800 -0.047 0.000 1.113 82 F CA 0.398 58.370 58.000 -0.047 0.000 1.218 82 F CB -0.225 38.759 39.000 -0.026 0.000 0.984 82 F HN 0.033 nan 8.300 nan 0.000 0.472 83 I N -0.138 120.391 120.570 -0.070 0.000 3.045 83 I HA -0.049 4.122 4.170 0.001 0.000 0.288 83 I C 1.188 177.175 176.117 -0.217 0.000 1.238 83 I CA -0.398 60.801 61.300 -0.169 0.000 1.396 83 I CB 0.545 38.531 38.000 -0.022 0.000 1.355 83 I HN 0.163 nan 8.210 nan 0.000 0.601 84 K N 2.651 122.926 120.400 -0.209 0.000 2.025 84 K HA 0.047 4.368 4.320 0.001 0.000 0.207 84 K C -1.479 175.043 176.600 -0.130 0.000 1.049 84 K CA 0.640 56.824 56.287 -0.172 0.000 0.933 84 K CB -1.586 30.825 32.500 -0.149 0.000 0.714 84 K HN 0.646 nan 8.250 nan 0.000 0.438 85 P HA 0.004 nan 4.420 nan 0.000 0.269 85 P C -0.829 176.399 177.300 -0.120 0.000 1.215 85 P CA 0.247 63.281 63.100 -0.112 0.000 0.780 85 P CB 0.471 32.107 31.700 -0.108 0.000 0.898 86 D N 0.564 120.887 120.400 -0.127 0.000 2.345 86 D HA 0.177 4.818 4.640 0.001 0.000 0.247 86 D C -0.249 175.950 176.300 -0.169 0.000 1.108 86 D CA 0.044 53.964 54.000 -0.134 0.000 0.894 86 D CB 0.740 41.466 40.800 -0.125 0.000 1.203 86 D HN -0.020 nan 8.370 nan 0.000 0.430 87 V N 2.107 121.927 119.914 -0.156 0.000 2.311 87 V HA 0.166 4.287 4.120 0.001 0.000 0.275 87 V C 0.433 176.430 176.094 -0.162 0.000 1.022 87 V CA -0.633 61.566 62.300 -0.169 0.000 0.830 87 V CB 1.332 33.078 31.823 -0.128 0.000 1.012 87 V HN 0.452 nan 8.190 nan 0.000 0.452 88 S N 4.404 119.981 115.700 -0.205 0.000 2.513 88 S HA 0.530 5.001 4.470 0.001 0.000 0.276 88 S C 0.292 174.871 174.600 -0.035 0.000 1.254 88 S CA -0.376 57.770 58.200 -0.090 0.000 1.053 88 S CB 0.608 63.784 63.200 -0.040 0.000 0.958 88 S HN 0.943 nan 8.310 nan 0.000 0.491 89 T N 2.788 117.333 114.554 -0.015 0.000 2.855 89 T HA 0.734 5.085 4.350 0.001 0.000 0.281 89 T C -0.530 174.189 174.700 0.032 0.000 1.007 89 T CA -0.734 61.352 62.100 -0.024 0.000 1.009 89 T CB 0.790 69.629 68.868 -0.047 0.000 0.983 89 T HN 0.441 nan 8.240 nan 0.000 0.455 90 I N 2.056 122.592 120.570 -0.057 0.000 2.468 90 I HA 0.359 4.530 4.170 0.001 0.000 0.285 90 I C -0.109 176.034 176.117 0.044 0.000 1.039 90 I CA -0.680 60.595 61.300 -0.041 0.000 1.074 90 I CB 1.796 39.561 38.000 -0.392 0.000 1.228 90 I HN 0.906 nan 8.210 nan 0.000 0.436 91 C N 9.048 128.408 119.300 0.099 0.000 2.325 91 C HA 0.802 5.263 4.460 0.001 0.000 0.347 91 C C 0.149 175.231 174.990 0.152 0.000 1.263 91 C CA -0.560 58.530 59.018 0.121 0.000 1.806 91 C CB -0.744 27.051 27.740 0.090 0.000 2.405 91 C HN 0.815 nan 8.230 nan 0.000 0.537 92 M N 6.388 126.097 119.600 0.183 0.000 2.395 92 M HA 0.688 5.169 4.480 0.001 0.000 0.307 92 M C 0.576 176.951 176.300 0.125 0.000 1.091 92 M CA 0.398 55.797 55.300 0.167 0.000 0.919 92 M CB 1.726 34.459 32.600 0.223 0.000 1.662 92 M HN 1.056 nan 8.290 nan 0.000 0.440 93 G N 2.596 111.451 108.800 0.092 0.000 4.886 93 G HA2 -0.274 3.687 3.960 0.001 0.000 0.305 93 G HA3 -0.274 3.687 3.960 0.001 0.000 0.305 93 G C -0.300 174.646 174.900 0.076 0.000 1.483 93 G CA 0.752 45.897 45.100 0.075 0.000 1.029 93 G HN 1.291 nan 8.290 nan 0.000 0.746 94 Q N -0.952 118.897 119.800 0.083 0.000 2.522 94 Q HA 0.718 5.059 4.340 0.001 0.000 0.285 94 Q C -1.101 174.944 176.000 0.075 0.000 0.982 94 Q CA -0.389 55.462 55.803 0.081 0.000 0.805 94 Q CB 1.810 30.598 28.738 0.083 0.000 1.457 94 Q HN 2.078 nan 8.270 nan 0.000 0.394 95 A N 0.778 123.634 122.820 0.061 0.000 2.569 95 A HA 0.808 5.129 4.320 0.001 0.000 0.282 95 A C -1.197 176.394 177.584 0.011 0.000 1.165 95 A CA 0.022 52.086 52.037 0.045 0.000 0.747 95 A CB 1.019 20.047 19.000 0.047 0.000 1.215 95 A HN 0.924 nan 8.150 nan 0.000 0.431 96 A N 1.781 124.596 122.820 -0.009 0.000 2.350 96 A HA 0.891 5.212 4.320 0.001 0.000 0.324 96 A C 0.852 178.363 177.584 -0.123 0.000 1.118 96 A CA 0.359 52.345 52.037 -0.086 0.000 0.783 96 A CB 0.535 19.486 19.000 -0.081 0.000 1.236 96 A HN 2.056 nan 8.150 nan 0.000 0.457 97 S N 0.092 115.644 115.700 -0.247 0.000 4.139 97 S HA -0.341 4.130 4.470 0.001 0.000 0.603 97 S C 1.509 176.079 174.600 -0.049 0.000 1.897 97 S CA 1.870 59.913 58.200 -0.262 0.000 4.241 97 S CB -1.268 61.761 63.200 -0.285 0.000 0.221 97 S HN 1.731 nan 8.310 nan 0.000 0.488 98 M N 3.028 122.621 119.600 -0.011 0.000 2.267 98 M HA 0.047 4.528 4.480 0.001 0.000 0.263 98 M C 1.877 178.241 176.300 0.107 0.000 1.063 98 M CA 2.495 57.824 55.300 0.048 0.000 1.090 98 M CB -1.408 31.204 32.600 0.021 0.000 1.392 98 M HN 0.607 nan 8.290 nan 0.000 0.422 99 G N -0.943 107.892 108.800 0.059 0.000 2.402 99 G HA2 -0.059 3.902 3.960 0.001 0.000 0.216 99 G HA3 -0.059 3.902 3.960 0.001 0.000 0.216 99 G C 1.540 176.480 174.900 0.067 0.000 1.162 99 G CA 0.873 46.013 45.100 0.066 0.000 0.777 99 G HN 0.653 nan 8.290 nan 0.000 0.539 100 A N 0.186 123.035 122.820 0.048 0.000 1.930 100 A HA 0.133 4.454 4.320 0.001 0.000 0.217 100 A C 2.125 179.751 177.584 0.069 0.000 1.175 100 A CA 1.350 53.410 52.037 0.037 0.000 0.627 100 A CB -0.478 18.521 19.000 -0.002 0.000 0.815 100 A HN 0.363 nan 8.150 nan 0.000 0.443 101 F N 0.595 120.526 119.950 -0.032 0.000 2.102 101 F HA -0.111 4.417 4.527 0.002 0.000 0.298 101 F C 1.876 177.667 175.800 -0.015 0.000 1.105 101 F CA 1.716 59.697 58.000 -0.032 0.000 1.239 101 F CB -0.196 38.778 39.000 -0.044 0.000 0.991 101 F HN 0.131 nan 8.300 nan 0.000 0.474 102 L N -0.443 120.861 121.223 0.135 0.000 2.141 102 L HA -0.171 4.170 4.340 0.001 0.000 0.209 102 L C 2.329 179.166 176.870 -0.055 0.000 1.094 102 L CA 0.578 55.449 54.840 0.053 0.000 0.763 102 L CB -0.733 41.403 42.059 0.127 0.000 0.908 102 L HN 0.282 nan 8.230 nan 0.000 0.437 103 L N -0.579 120.622 121.223 -0.037 0.000 2.017 103 L HA -0.188 4.153 4.340 0.001 0.000 0.208 103 L C 2.448 179.252 176.870 -0.110 0.000 1.073 103 L CA 2.130 56.942 54.840 -0.048 0.000 0.745 103 L CB -0.810 41.243 42.059 -0.010 0.000 0.894 103 L HN 0.070 nan 8.230 nan 0.000 0.432 104 T N -1.061 113.400 114.554 -0.154 0.000 3.035 104 T HA 0.033 4.384 4.350 0.001 0.000 0.268 104 T C 1.558 176.058 174.700 -0.332 0.000 1.109 104 T CA 0.821 62.810 62.100 -0.185 0.000 1.119 104 T CB -0.261 68.522 68.868 -0.142 0.000 0.900 104 T HN 0.508 nan 8.240 nan 0.000 0.503 105 A N 0.374 122.912 122.820 -0.470 0.000 2.238 105 A HA 0.499 4.820 4.320 0.001 0.000 0.208 105 A C 1.344 178.742 177.584 -0.310 0.000 1.177 105 A CA 0.282 51.937 52.037 -0.637 0.000 0.804 105 A CB -0.631 18.105 19.000 -0.440 0.000 0.823 105 A HN 0.534 nan 8.150 nan 0.000 0.482 106 G N -0.919 107.763 108.800 -0.198 0.000 2.667 106 G HA2 0.456 4.417 3.960 0.001 0.000 0.250 106 G HA3 0.456 4.417 3.960 0.001 0.000 0.250 106 G C 0.417 175.256 174.900 -0.101 0.000 1.212 106 G CA 0.032 45.048 45.100 -0.140 0.000 0.874 106 G HN 0.820 nan 8.290 nan 0.000 0.561 107 A N 0.540 123.298 122.820 -0.104 0.000 2.548 107 A HA 0.372 4.693 4.320 0.001 0.000 0.247 107 A C 0.832 178.362 177.584 -0.091 0.000 1.067 107 A CA 0.002 51.987 52.037 -0.087 0.000 0.757 107 A CB 0.091 19.032 19.000 -0.097 0.000 0.996 107 A HN 0.623 nan 8.150 nan 0.000 0.504 108 K N 1.989 122.349 120.400 -0.066 0.000 2.511 108 K HA 0.300 4.621 4.320 0.001 0.000 0.280 108 K C 1.335 177.876 176.600 -0.099 0.000 1.008 108 K CA 1.644 57.886 56.287 -0.076 0.000 1.050 108 K CB -0.238 32.227 32.500 -0.058 0.000 0.889 108 K HN 1.747 nan 8.250 nan 0.000 0.484 109 G N 3.756 112.475 108.800 -0.135 0.000 2.199 109 G HA2 -0.298 3.663 3.960 0.001 0.000 0.254 109 G HA3 -0.298 3.663 3.960 0.001 0.000 0.254 109 G C 0.327 175.086 174.900 -0.235 0.000 0.982 109 G CA 0.568 45.581 45.100 -0.146 0.000 0.632 109 G HN 0.602 nan 8.290 nan 0.000 0.529 110 K N 0.050 120.282 120.400 -0.280 0.000 2.564 110 K HA 0.251 4.572 4.320 0.001 0.000 0.205 110 K C 0.519 176.783 176.600 -0.561 0.000 1.053 110 K CA -0.397 55.692 56.287 -0.331 0.000 1.072 110 K CB 0.777 33.239 32.500 -0.064 0.000 0.822 110 K HN 0.274 nan 8.250 nan 0.000 0.497 111 R N 0.786 120.870 120.500 -0.693 0.000 2.294 111 R HA 0.425 4.766 4.340 0.001 0.000 0.319 111 R C -0.813 175.071 176.300 -0.693 0.000 0.984 111 R CA -0.321 55.486 56.100 -0.489 0.000 0.861 111 R CB 0.617 30.763 30.300 -0.257 0.000 1.104 111 R HN -0.099 nan 8.270 nan 0.000 0.451 112 F N 0.428 120.362 119.950 -0.026 0.000 2.620 112 F HA 0.545 5.073 4.527 0.000 0.000 0.320 112 F C -0.115 175.681 175.800 -0.008 0.000 1.069 112 F CA -0.960 57.031 58.000 -0.015 0.000 0.953 112 F CB 1.677 40.663 39.000 -0.023 0.000 1.322 112 F HN 0.318 nan 8.300 nan 0.000 0.479 113 C N 2.022 121.455 119.300 0.223 0.000 2.547 113 C HA 0.645 5.106 4.460 0.001 0.000 0.313 113 C C -0.090 174.971 174.990 0.119 0.000 1.191 113 C CA -0.956 58.143 59.018 0.135 0.000 1.474 113 C CB 1.255 29.052 27.740 0.096 0.000 2.081 113 C HN 0.624 nan 8.230 nan 0.000 0.476 114 L N 4.245 125.525 121.223 0.095 0.000 2.453 114 L HA 0.246 4.587 4.340 0.001 0.000 0.261 114 L C -1.247 175.651 176.870 0.047 0.000 1.179 114 L CA -1.114 53.762 54.840 0.061 0.000 0.813 114 L CB 0.796 42.894 42.059 0.065 0.000 1.110 114 L HN 0.473 nan 8.230 nan 0.000 0.466 115 P HA -0.157 nan 4.420 nan 0.000 0.216 115 P C 0.128 177.443 177.300 0.024 0.000 1.154 115 P CA 1.566 64.677 63.100 0.018 0.000 0.865 115 P CB 0.122 31.818 31.700 -0.006 0.000 0.789 116 N N -1.781 116.932 118.700 0.023 0.000 2.238 116 N HA 0.067 4.807 4.740 0.001 0.000 0.222 116 N C -0.211 175.319 175.510 0.035 0.000 1.133 116 N CA -0.194 52.870 53.050 0.024 0.000 0.854 116 N CB 0.035 38.531 38.487 0.015 0.000 1.041 116 N HN 0.133 nan 8.380 nan 0.000 0.510 117 S N -0.041 115.688 115.700 0.048 0.000 2.614 117 S HA 0.501 4.971 4.470 0.001 0.000 0.265 117 S C 0.160 174.797 174.600 0.061 0.000 1.303 117 S CA -0.604 57.632 58.200 0.060 0.000 1.000 117 S CB 1.527 64.772 63.200 0.075 0.000 0.935 117 S HN 0.042 nan 8.310 nan 0.000 0.551 118 R N -0.203 120.341 120.500 0.073 0.000 2.750 118 R HA 0.783 5.124 4.340 0.001 0.000 0.281 118 R C -1.359 175.001 176.300 0.101 0.000 0.972 118 R CA -0.649 55.508 56.100 0.095 0.000 0.912 118 R CB 2.002 32.372 30.300 0.116 0.000 1.187 118 R HN 0.571 nan 8.270 nan 0.000 0.464 119 V N 2.821 122.795 119.914 0.100 0.000 2.769 119 V HA 0.619 4.740 4.120 0.001 0.000 0.312 119 V C -0.536 175.557 176.094 -0.001 0.000 1.061 119 V CA -0.788 61.538 62.300 0.043 0.000 0.931 119 V CB 2.044 33.875 31.823 0.013 0.000 1.010 119 V HN 0.702 nan 8.190 nan 0.000 0.433 120 M N 5.773 125.299 119.600 -0.123 0.000 2.324 120 M HA 0.679 5.160 4.480 0.001 0.000 0.288 120 M C -1.797 174.313 176.300 -0.318 0.000 1.097 120 M CA -0.512 54.576 55.300 -0.353 0.000 0.928 120 M CB 1.945 34.184 32.600 -0.603 0.000 1.648 120 M HN 0.781 nan 8.290 nan 0.000 0.460 121 I N 1.192 121.582 120.570 -0.300 0.000 2.740 121 I HA 0.781 4.952 4.170 0.001 0.000 0.303 121 I C -1.087 174.954 176.117 -0.128 0.000 1.044 121 I CA -0.477 60.701 61.300 -0.203 0.000 1.064 121 I CB 2.331 40.279 38.000 -0.088 0.000 1.249 121 I HN 0.975 nan 8.210 nan 0.000 0.433 122 H N 1.754 120.775 119.070 -0.080 0.000 2.863 122 H HA 0.358 4.915 4.556 0.001 0.000 0.274 122 H C -1.850 173.449 175.328 -0.048 0.000 1.457 122 H CA -1.186 54.818 56.048 -0.073 0.000 1.151 122 H CB 1.164 30.870 29.762 -0.094 0.000 1.844 122 H HN 0.794 nan 8.280 nan 0.000 0.562 123 Q N 0.448 120.279 119.800 0.052 0.000 2.212 123 Q HA 0.560 4.900 4.340 0.001 0.000 0.238 123 Q C -2.731 173.197 176.000 -0.120 0.000 0.955 123 Q CA -1.957 53.832 55.803 -0.023 0.000 0.906 123 Q CB 1.301 30.008 28.738 -0.052 0.000 1.215 123 Q HN 0.312 nan 8.270 nan 0.000 0.478 124 P HA 0.049 nan 4.420 nan 0.000 0.269 124 P C -1.121 176.103 177.300 -0.126 0.000 1.215 124 P CA -0.082 62.965 63.100 -0.088 0.000 0.780 124 P CB 0.423 32.080 31.700 -0.071 0.000 0.898 125 L N 1.541 122.701 121.223 -0.104 0.000 2.342 125 L HA 0.826 5.166 4.340 0.001 0.000 0.271 125 L C 0.807 177.651 176.870 -0.043 0.000 1.008 125 L CA 0.004 54.790 54.840 -0.090 0.000 0.818 125 L CB 1.136 43.139 42.059 -0.092 0.000 1.296 125 L HN 0.641 nan 8.230 nan 0.000 0.427 126 G N 0.187 108.970 108.800 -0.027 0.000 2.634 126 G HA2 0.764 4.725 3.960 0.001 0.000 0.309 126 G HA3 0.764 4.725 3.960 0.001 0.000 0.309 126 G C -1.208 173.699 174.900 0.012 0.000 1.299 126 G CA -0.033 45.066 45.100 -0.002 0.000 0.798 126 G HN 0.910 nan 8.290 nan 0.000 0.490 127 G N -2.042 106.781 108.800 0.038 0.000 2.411 127 G HA2 0.628 4.589 3.960 0.001 0.000 0.295 127 G HA3 0.628 4.589 3.960 0.001 0.000 0.295 127 G C -2.385 172.585 174.900 0.117 0.000 1.542 127 G CA -0.306 44.826 45.100 0.053 0.000 0.814 127 G HN 1.458 nan 8.290 nan 0.000 0.557 128 Y N -0.330 119.925 120.300 -0.076 0.000 2.656 128 Y HA 0.726 5.277 4.550 0.001 0.000 0.334 128 Y C -1.309 174.535 175.900 -0.093 0.000 1.179 128 Y CA -0.783 57.241 58.100 -0.128 0.000 1.050 128 Y CB 2.156 40.507 38.460 -0.182 0.000 1.308 128 Y HN 0.640 nan 8.280 nan 0.000 0.456 129 Q N 1.999 121.237 119.800 -0.936 0.000 2.268 129 Q HA 0.665 5.006 4.340 0.001 0.000 0.266 129 Q C -0.795 174.728 176.000 -0.794 0.000 1.006 129 Q CA -0.379 55.058 55.803 -0.610 0.000 0.824 129 Q CB 2.591 31.106 28.738 -0.372 0.000 1.306 129 Q HN 1.089 nan 8.270 nan 0.000 0.424 130 G N 1.240 109.817 108.800 -0.371 0.000 2.367 130 G HA2 0.034 3.995 3.960 0.001 0.000 0.272 130 G HA3 0.034 3.995 3.960 0.001 0.000 0.272 130 G C -1.514 173.375 174.900 -0.019 0.000 1.271 130 G CA -0.891 44.093 45.100 -0.193 0.000 0.893 130 G HN 0.410 nan 8.290 nan 0.000 0.485 131 Q N -0.007 119.821 119.800 0.047 0.000 2.373 131 Q HA 0.463 4.804 4.340 0.001 0.000 0.255 131 Q C 1.626 177.682 176.000 0.093 0.000 0.980 131 Q CA 0.167 56.005 55.803 0.058 0.000 0.882 131 Q CB 1.608 30.381 28.738 0.058 0.000 1.249 131 Q HN 0.862 nan 8.270 nan 0.000 0.438 132 A N 2.060 124.918 122.820 0.064 0.000 1.958 132 A HA -0.265 4.055 4.320 0.001 0.000 0.221 132 A C 2.091 179.719 177.584 0.072 0.000 1.178 132 A CA 2.454 54.530 52.037 0.065 0.000 0.642 132 A CB -1.136 17.887 19.000 0.039 0.000 0.816 132 A HN 0.961 nan 8.150 nan 0.000 0.453 133 T N -1.916 112.677 114.554 0.064 0.000 2.720 133 T HA -0.182 4.169 4.350 0.001 0.000 0.268 133 T C 1.379 176.122 174.700 0.073 0.000 1.037 133 T CA 1.573 63.706 62.100 0.054 0.000 1.144 133 T CB -0.520 68.374 68.868 0.042 0.000 0.864 133 T HN 0.455 nan 8.240 nan 0.000 0.444 134 D N 1.158 121.636 120.400 0.131 0.000 2.183 134 D HA 0.111 4.751 4.640 0.001 0.000 0.203 134 D C 2.165 178.567 176.300 0.169 0.000 0.969 134 D CA 0.574 54.684 54.000 0.183 0.000 0.842 134 D CB -0.247 40.751 40.800 0.329 0.000 0.957 134 D HN 0.431 nan 8.370 nan 0.000 0.484 135 I N 1.240 121.949 120.570 0.232 0.000 2.208 135 I HA -0.221 3.950 4.170 0.001 0.000 0.245 135 I C 2.518 178.678 176.117 0.072 0.000 1.097 135 I CA 1.033 62.456 61.300 0.204 0.000 1.363 135 I CB -0.115 38.002 38.000 0.196 0.000 1.051 135 I HN -0.052 nan 8.210 nan 0.000 0.413 136 E N 1.535 121.764 120.200 0.048 0.000 2.106 136 E HA -0.200 4.151 4.350 0.001 0.000 0.192 136 E C 2.240 178.820 176.600 -0.033 0.000 0.984 136 E CA 1.347 57.753 56.400 0.009 0.000 0.806 136 E CB -0.061 29.643 29.700 0.008 0.000 0.750 136 E HN 0.510 nan 8.360 nan 0.000 0.458 137 I N 0.566 121.101 120.570 -0.059 0.000 2.226 137 I HA -0.279 3.892 4.170 0.001 0.000 0.245 137 I C 2.529 178.498 176.117 -0.248 0.000 1.100 137 I CA 1.148 62.357 61.300 -0.152 0.000 1.374 137 I CB -0.428 37.459 38.000 -0.189 0.000 1.057 137 I HN 0.190 nan 8.210 nan 0.000 0.413 138 H N 0.286 119.199 119.070 -0.261 0.000 2.428 138 H HA 0.026 4.583 4.556 0.001 0.000 0.296 138 H C 2.342 177.570 175.328 -0.166 0.000 1.062 138 H CA 1.326 57.196 56.048 -0.296 0.000 1.350 138 H CB 0.102 29.500 29.762 -0.606 0.000 1.403 138 H HN 0.346 nan 8.280 nan 0.000 0.533 139 A N 1.238 124.051 122.820 -0.012 0.000 1.930 139 A HA -0.165 4.156 4.320 0.001 0.000 0.217 139 A C 2.452 180.017 177.584 -0.031 0.000 1.175 139 A CA 1.264 53.296 52.037 -0.008 0.000 0.627 139 A CB -0.437 18.567 19.000 0.006 0.000 0.815 139 A HN 0.252 nan 8.150 nan 0.000 0.443 140 R N -0.517 119.952 120.500 -0.051 0.000 2.081 140 R HA -0.187 4.154 4.340 0.001 0.000 0.235 140 R C 2.179 178.440 176.300 -0.066 0.000 1.131 140 R CA 1.788 57.855 56.100 -0.056 0.000 0.960 140 R CB -0.194 30.067 30.300 -0.064 0.000 0.856 140 R HN 0.527 nan 8.270 nan 0.000 0.436 141 E N 0.784 120.928 120.200 -0.094 0.000 2.077 141 E HA -0.181 4.170 4.350 0.001 0.000 0.193 141 E C 1.751 178.312 176.600 -0.065 0.000 0.989 141 E CA 1.338 57.681 56.400 -0.094 0.000 0.800 141 E CB -0.280 29.335 29.700 -0.142 0.000 0.746 141 E HN 0.455 nan 8.360 nan 0.000 0.452 142 I N -0.166 120.374 120.570 -0.050 0.000 2.493 142 I HA -0.190 3.981 4.170 0.001 0.000 0.254 142 I C 1.732 177.824 176.117 -0.042 0.000 1.160 142 I CA 0.681 61.957 61.300 -0.040 0.000 1.445 142 I CB 0.091 38.076 38.000 -0.024 0.000 1.086 142 I HN 0.184 nan 8.210 nan 0.000 0.433 143 L N 0.222 121.422 121.223 -0.038 0.000 2.156 143 L HA -0.182 4.159 4.340 0.001 0.000 0.208 143 L C 2.437 179.285 176.870 -0.037 0.000 1.095 143 L CA 1.116 55.935 54.840 -0.034 0.000 0.770 143 L CB -0.520 41.522 42.059 -0.028 0.000 0.914 143 L HN 0.123 nan 8.230 nan 0.000 0.439 144 K N -0.319 120.055 120.400 -0.043 0.000 2.103 144 K HA -0.093 4.227 4.320 0.001 0.000 0.204 144 K C 2.080 178.651 176.600 -0.048 0.000 1.052 144 K CA 0.949 57.210 56.287 -0.042 0.000 0.945 144 K CB -0.075 32.397 32.500 -0.047 0.000 0.722 144 K HN 0.085 nan 8.250 nan 0.000 0.443 145 V N 1.966 121.846 119.914 -0.057 0.000 2.343 145 V HA -0.271 3.849 4.120 0.001 0.000 0.247 145 V C 2.353 178.402 176.094 -0.076 0.000 1.051 145 V CA 1.705 63.961 62.300 -0.073 0.000 1.036 145 V CB -0.384 31.391 31.823 -0.079 0.000 0.654 145 V HN 0.340 nan 8.190 nan 0.000 0.451 146 K N 0.264 120.628 120.400 -0.059 0.000 2.032 146 K HA -0.167 4.153 4.320 0.001 0.000 0.209 146 K C 2.168 178.748 176.600 -0.034 0.000 1.048 146 K CA 1.787 58.044 56.287 -0.049 0.000 0.927 146 K CB -0.648 31.830 32.500 -0.037 0.000 0.712 146 K HN 0.482 nan 8.250 nan 0.000 0.441 147 G N 1.262 110.045 108.800 -0.028 0.000 2.418 147 G HA2 -0.248 3.713 3.960 0.001 0.000 0.217 147 G HA3 -0.248 3.713 3.960 0.001 0.000 0.217 147 G C 1.642 176.534 174.900 -0.013 0.000 1.158 147 G CA 0.272 45.363 45.100 -0.016 0.000 0.771 147 G HN 0.155 nan 8.290 nan 0.000 0.545 148 R N -0.148 120.336 120.500 -0.027 0.000 2.080 148 R HA -0.000 4.341 4.340 0.001 0.000 0.236 148 R C 2.721 179.010 176.300 -0.019 0.000 1.137 148 R CA 1.201 57.286 56.100 -0.025 0.000 0.943 148 R CB -0.639 29.631 30.300 -0.049 0.000 0.846 148 R HN 0.278 nan 8.270 nan 0.000 0.431 149 M N 0.870 120.430 119.600 -0.066 0.000 2.149 149 M HA -0.168 4.313 4.480 0.001 0.000 0.261 149 M C 1.650 177.992 176.300 0.069 0.000 1.064 149 M CA 1.390 56.645 55.300 -0.074 0.000 1.102 149 M CB -1.293 31.187 32.600 -0.200 0.000 1.369 149 M HN 0.066 nan 8.290 nan 0.000 0.408 150 N N 0.562 119.287 118.700 0.042 0.000 2.188 150 N HA -0.117 4.624 4.740 0.001 0.000 0.184 150 N C 1.654 177.210 175.510 0.078 0.000 1.018 150 N CA 1.051 54.142 53.050 0.068 0.000 0.858 150 N CB -0.215 38.297 38.487 0.041 0.000 0.989 150 N HN 0.519 nan 8.380 nan 0.000 0.426 151 E N 0.566 120.802 120.200 0.060 0.000 2.077 151 E HA -0.068 4.282 4.350 0.001 0.000 0.193 151 E C 1.941 178.592 176.600 0.085 0.000 0.989 151 E CA 0.667 57.099 56.400 0.054 0.000 0.800 151 E CB -0.070 29.651 29.700 0.037 0.000 0.746 151 E HN 0.298 nan 8.360 nan 0.000 0.452 152 L N 0.205 121.511 121.223 0.138 0.000 2.156 152 L HA -0.121 4.219 4.340 0.001 0.000 0.208 152 L C 2.501 179.525 176.870 0.257 0.000 1.095 152 L CA 0.426 55.395 54.840 0.216 0.000 0.770 152 L CB -0.245 41.974 42.059 0.267 0.000 0.914 152 L HN 0.223 nan 8.230 nan 0.000 0.439 153 M N -0.289 119.454 119.600 0.239 0.000 2.132 153 M HA -0.127 4.353 4.480 0.001 0.000 0.263 153 M C 2.601 178.973 176.300 0.120 0.000 1.065 153 M CA 1.815 57.227 55.300 0.187 0.000 1.122 153 M CB -1.097 31.628 32.600 0.208 0.000 1.365 153 M HN 0.285 nan 8.290 nan 0.000 0.411 154 A N 0.431 123.302 122.820 0.085 0.000 1.877 154 A HA -0.185 4.136 4.320 0.001 0.000 0.216 154 A C 2.182 179.765 177.584 -0.002 0.000 1.186 154 A CA 1.606 53.658 52.037 0.026 0.000 0.620 154 A CB -1.019 17.991 19.000 0.017 0.000 0.822 154 A HN 0.440 nan 8.150 nan 0.000 0.443 155 L N -0.529 120.692 121.223 -0.004 0.000 1.989 155 L HA -0.200 4.141 4.340 0.001 0.000 0.211 155 L C 2.188 178.969 176.870 -0.147 0.000 1.071 155 L CA 2.755 57.540 54.840 -0.092 0.000 0.749 155 L CB -1.103 40.874 42.059 -0.136 0.000 0.890 155 L HN 0.537 nan 8.230 nan 0.000 0.431 156 H N -1.289 117.764 119.070 -0.028 0.000 2.462 156 H HA -0.035 4.522 4.556 0.001 0.000 0.292 156 H C 2.050 177.342 175.328 -0.059 0.000 1.049 156 H CA 1.705 57.722 56.048 -0.051 0.000 1.334 156 H CB -0.167 29.547 29.762 -0.080 0.000 1.404 156 H HN 0.597 nan 8.280 nan 0.000 0.544 157 T N -4.374 110.208 114.554 0.047 0.000 3.051 157 T HA 0.208 4.559 4.350 0.001 0.000 0.255 157 T C 1.976 176.625 174.700 -0.085 0.000 1.085 157 T CA 0.581 62.669 62.100 -0.020 0.000 1.109 157 T CB 0.180 69.021 68.868 -0.045 0.000 0.921 157 T HN 0.490 nan 8.240 nan 0.000 0.488 158 G N 0.899 109.651 108.800 -0.080 0.000 2.175 158 G HA2 -0.214 3.746 3.960 0.001 0.000 0.244 158 G HA3 -0.214 3.746 3.960 0.001 0.000 0.244 158 G C 0.041 174.873 174.900 -0.114 0.000 0.982 158 G CA -0.020 45.026 45.100 -0.091 0.000 0.641 158 G HN 0.632 nan 8.290 nan 0.000 0.527 159 Q N 0.988 120.695 119.800 -0.155 0.000 2.368 159 Q HA 0.525 4.866 4.340 0.001 0.000 0.237 159 Q C 1.029 176.974 176.000 -0.092 0.000 0.987 159 Q CA 0.450 56.148 55.803 -0.175 0.000 0.896 159 Q CB 1.320 29.880 28.738 -0.297 0.000 1.241 159 Q HN 0.790 nan 8.270 nan 0.000 0.485 160 S N 0.058 115.716 115.700 -0.069 0.000 2.600 160 S HA 0.084 4.555 4.470 0.001 0.000 0.265 160 S C 1.068 175.658 174.600 -0.016 0.000 1.325 160 S CA -0.650 57.529 58.200 -0.036 0.000 1.002 160 S CB 0.586 63.770 63.200 -0.026 0.000 0.921 160 S HN 0.595 nan 8.310 nan 0.000 0.554 161 L N 1.065 122.285 121.223 -0.005 0.000 2.017 161 L HA -0.017 4.324 4.340 0.001 0.000 0.208 161 L C 2.287 179.167 176.870 0.016 0.000 1.073 161 L CA 2.021 56.867 54.840 0.010 0.000 0.745 161 L CB -1.238 40.826 42.059 0.008 0.000 0.894 161 L HN 0.812 nan 8.230 nan 0.000 0.432 162 E N -0.736 119.470 120.200 0.011 0.000 2.160 162 E HA -0.262 4.089 4.350 0.001 0.000 0.195 162 E C 2.138 178.754 176.600 0.026 0.000 0.991 162 E CA 1.241 57.651 56.400 0.016 0.000 0.810 162 E CB -0.293 29.414 29.700 0.010 0.000 0.742 162 E HN 0.531 nan 8.360 nan 0.000 0.466 163 Q N 0.020 119.834 119.800 0.023 0.000 2.083 163 Q HA -0.055 4.286 4.340 0.001 0.000 0.198 163 Q C 1.821 177.869 176.000 0.081 0.000 0.969 163 Q CA 1.056 56.883 55.803 0.041 0.000 0.838 163 Q CB -0.077 28.666 28.738 0.008 0.000 0.900 163 Q HN 0.218 nan 8.270 nan 0.000 0.436 164 I N 0.830 121.443 120.570 0.071 0.000 2.315 164 I HA -0.204 3.967 4.170 0.001 0.000 0.248 164 I C 1.907 178.078 176.117 0.090 0.000 1.117 164 I CA 1.430 62.797 61.300 0.112 0.000 1.404 164 I CB -1.096 36.961 38.000 0.094 0.000 1.071 164 I HN 0.384 nan 8.210 nan 0.000 0.419 165 E N 0.404 120.640 120.200 0.059 0.000 2.077 165 E HA -0.201 4.150 4.350 0.001 0.000 0.193 165 E C 2.330 178.956 176.600 0.044 0.000 0.989 165 E CA 0.953 57.379 56.400 0.044 0.000 0.800 165 E CB -0.095 29.622 29.700 0.029 0.000 0.746 165 E HN 0.457 nan 8.360 nan 0.000 0.452 166 R N 0.636 121.166 120.500 0.050 0.000 2.090 166 R HA -0.089 4.252 4.340 0.001 0.000 0.228 166 R C 1.444 177.776 176.300 0.053 0.000 1.110 166 R CA 1.102 57.230 56.100 0.047 0.000 0.973 166 R CB -0.017 30.312 30.300 0.047 0.000 0.869 166 R HN 0.139 nan 8.270 nan 0.000 0.440 167 D N -0.453 119.994 120.400 0.078 0.000 2.347 167 D HA -0.058 4.582 4.640 0.001 0.000 0.215 167 D C 1.418 177.740 176.300 0.037 0.000 0.976 167 D CA 1.168 55.207 54.000 0.066 0.000 0.884 167 D CB 0.248 41.119 40.800 0.119 0.000 0.915 167 D HN 0.330 nan 8.370 nan 0.000 0.526 168 T N -2.789 111.795 114.554 0.049 0.000 3.054 168 T HA 0.125 4.475 4.350 0.001 0.000 0.255 168 T C 1.409 176.127 174.700 0.031 0.000 1.035 168 T CA -0.255 61.871 62.100 0.044 0.000 0.941 168 T CB 0.595 69.501 68.868 0.063 0.000 1.026 168 T HN -0.203 nan 8.240 nan 0.000 0.533 169 E N 1.861 122.073 120.200 0.021 0.000 2.110 169 E HA 0.046 4.397 4.350 0.001 0.000 0.193 169 E C 0.754 177.352 176.600 -0.002 0.000 0.988 169 E CA 0.891 57.295 56.400 0.006 0.000 0.804 169 E CB 0.203 29.907 29.700 0.008 0.000 0.745 169 E HN 0.635 nan 8.360 nan 0.000 0.458 170 R N 0.746 121.250 120.500 0.006 0.000 2.837 170 R HA 0.229 4.569 4.340 0.001 0.000 0.271 170 R C -0.762 175.543 176.300 0.008 0.000 0.993 170 R CA -0.926 55.176 56.100 0.005 0.000 0.931 170 R CB 1.016 31.322 30.300 0.010 0.000 1.206 170 R HN -0.117 nan 8.270 nan 0.000 0.474 171 D N 1.660 122.065 120.400 0.009 0.000 2.571 171 D HA -0.056 4.585 4.640 0.001 0.000 0.231 171 D C -0.102 176.123 176.300 -0.125 0.000 1.133 171 D CA 0.919 54.882 54.000 -0.061 0.000 0.862 171 D CB 0.484 41.237 40.800 -0.078 0.000 1.179 171 D HN 0.158 nan 8.370 nan 0.000 0.474 172 R N 2.058 122.412 120.500 -0.244 0.000 2.514 172 R HA 0.376 4.717 4.340 0.001 0.000 0.296 172 R C -1.744 174.378 176.300 -0.296 0.000 1.012 172 R CA -0.568 55.425 56.100 -0.178 0.000 0.897 172 R CB 0.312 30.537 30.300 -0.126 0.000 1.184 172 R HN 0.166 nan 8.270 nan 0.000 0.440 173 F N 4.563 124.482 119.950 -0.051 0.000 2.397 173 F HA 0.565 5.092 4.527 0.001 0.000 0.331 173 F C -0.307 175.449 175.800 -0.073 0.000 1.090 173 F CA -0.594 57.374 58.000 -0.054 0.000 1.065 173 F CB 1.227 40.209 39.000 -0.030 0.000 1.184 173 F HN 0.240 nan 8.300 nan 0.000 0.499 174 L N 1.985 123.281 121.223 0.122 0.000 2.438 174 L HA 0.415 4.756 4.340 0.001 0.000 0.270 174 L C -0.074 176.834 176.870 0.064 0.000 0.972 174 L CA -0.511 54.352 54.840 0.037 0.000 0.831 174 L CB 2.039 44.064 42.059 -0.057 0.000 1.273 174 L HN 0.667 nan 8.230 nan 0.000 0.405 175 S N 1.344 117.074 115.700 0.051 0.000 2.617 175 S HA 0.531 5.002 4.470 0.001 0.000 0.259 175 S C 1.398 176.025 174.600 0.045 0.000 1.301 175 S CA -0.017 58.211 58.200 0.046 0.000 0.984 175 S CB 1.123 64.344 63.200 0.034 0.000 0.954 175 S HN 0.730 nan 8.310 nan 0.000 0.572 176 A N 1.087 123.935 122.820 0.046 0.000 1.883 176 A HA 0.025 4.346 4.320 0.001 0.000 0.217 176 A C -0.307 177.308 177.584 0.052 0.000 1.186 176 A CA 1.728 53.795 52.037 0.051 0.000 0.624 176 A CB -2.286 16.746 19.000 0.052 0.000 0.822 176 A HN 0.741 nan 8.150 nan 0.000 0.444 177 P HA -0.119 nan 4.420 nan 0.000 0.217 177 P C 1.041 178.374 177.300 0.054 0.000 1.150 177 P CA 1.419 64.548 63.100 0.048 0.000 0.832 177 P CB -0.086 31.639 31.700 0.042 0.000 0.787 178 E N -0.353 119.878 120.200 0.051 0.000 2.150 178 E HA -0.096 4.255 4.350 0.001 0.000 0.193 178 E C 2.057 178.704 176.600 0.079 0.000 0.985 178 E CA 1.019 57.454 56.400 0.058 0.000 0.814 178 E CB -0.521 29.197 29.700 0.031 0.000 0.752 178 E HN 0.166 nan 8.360 nan 0.000 0.466 179 A N 0.957 123.815 122.820 0.063 0.000 1.969 179 A HA -0.109 4.211 4.320 0.001 0.000 0.218 179 A C 2.449 180.094 177.584 0.101 0.000 1.169 179 A CA 0.910 52.995 52.037 0.080 0.000 0.635 179 A CB -0.421 18.610 19.000 0.053 0.000 0.810 179 A HN 0.107 nan 8.150 nan 0.000 0.445 180 V N -0.137 119.823 119.914 0.075 0.000 2.323 180 V HA -0.201 3.920 4.120 0.001 0.000 0.244 180 V C 2.578 178.713 176.094 0.068 0.000 1.041 180 V CA 2.300 64.634 62.300 0.057 0.000 1.025 180 V CB -0.587 31.265 31.823 0.048 0.000 0.656 180 V HN 0.718 nan 8.190 nan 0.000 0.451 181 E N -0.234 120.016 120.200 0.084 0.000 2.118 181 E HA -0.276 4.075 4.350 0.001 0.000 0.195 181 E C 1.979 178.649 176.600 0.117 0.000 0.992 181 E CA 1.648 58.100 56.400 0.086 0.000 0.804 181 E CB -0.436 29.317 29.700 0.089 0.000 0.741 181 E HN 0.673 nan 8.360 nan 0.000 0.458 182 Y N -0.641 119.664 120.300 0.009 0.000 2.516 182 Y HA 0.110 4.660 4.550 0.001 0.000 0.291 182 Y C 1.465 177.366 175.900 0.003 0.000 1.131 182 Y CA 1.431 59.537 58.100 0.009 0.000 1.281 182 Y CB 0.317 38.784 38.460 0.013 0.000 1.013 182 Y HN 0.199 nan 8.280 nan 0.000 0.554 183 G N -0.377 108.466 108.800 0.071 0.000 2.141 183 G HA2 -0.269 3.691 3.960 0.001 0.000 0.231 183 G HA3 -0.269 3.691 3.960 0.001 0.000 0.231 183 G C 0.922 175.846 174.900 0.040 0.000 0.984 183 G CA 0.381 45.483 45.100 0.003 0.000 0.660 183 G HN 0.377 nan 8.290 nan 0.000 0.525 184 L N 0.244 121.538 121.223 0.118 0.000 2.072 184 L HA 0.313 4.654 4.340 0.001 0.000 0.205 184 L C 1.615 178.496 176.870 0.018 0.000 1.079 184 L CA 2.778 57.678 54.840 0.099 0.000 0.752 184 L CB -0.534 41.608 42.059 0.139 0.000 0.906 184 L HN 0.788 nan 8.230 nan 0.000 0.436 185 V N -4.765 115.152 119.914 0.005 0.000 3.155 185 V HA 0.471 4.591 4.120 0.001 0.000 0.313 185 V C 0.631 176.676 176.094 -0.080 0.000 1.162 185 V CA -0.812 61.454 62.300 -0.057 0.000 1.048 185 V CB 1.588 33.391 31.823 -0.034 0.000 1.092 185 V HN 0.009 nan 8.190 nan 0.000 0.447 186 D N 0.713 121.007 120.400 -0.176 0.000 2.262 186 D HA 0.183 4.824 4.640 0.001 0.000 0.212 186 D C 0.902 177.152 176.300 -0.083 0.000 0.964 186 D CA 1.677 55.580 54.000 -0.162 0.000 0.875 186 D CB 0.840 41.475 40.800 -0.274 0.000 0.996 186 D HN 0.888 nan 8.370 nan 0.000 0.497 187 S N -0.649 115.021 115.700 -0.051 0.000 2.661 187 S HA 0.450 4.920 4.470 0.001 0.000 0.268 187 S C -1.361 173.356 174.600 0.195 0.000 1.162 187 S CA -0.959 57.298 58.200 0.094 0.000 0.817 187 S CB 1.530 64.825 63.200 0.158 0.000 1.141 187 S HN -0.125 nan 8.310 nan 0.000 0.477 188 I N 1.478 122.152 120.570 0.173 0.000 2.392 188 I HA 0.441 4.612 4.170 0.001 0.000 0.295 188 I C -0.507 175.689 176.117 0.132 0.000 0.985 188 I CA -0.950 60.438 61.300 0.148 0.000 1.221 188 I CB 1.097 39.149 38.000 0.086 0.000 1.366 188 I HN 0.648 nan 8.210 nan 0.000 0.467 189 L N 5.723 126.994 121.223 0.079 0.000 2.275 189 L HA 0.405 4.745 4.340 0.001 0.000 0.288 189 L C 0.902 177.747 176.870 -0.041 0.000 1.046 189 L CA -0.036 54.784 54.840 -0.032 0.000 0.805 189 L CB 1.441 43.414 42.059 -0.144 0.000 1.193 189 L HN 0.673 nan 8.230 nan 0.000 0.426 190 T N -0.365 114.158 114.554 -0.052 0.000 3.138 190 T HA 0.148 4.499 4.350 0.001 0.000 0.245 190 T C -0.101 174.400 174.700 -0.331 0.000 0.982 190 T CA 0.314 62.331 62.100 -0.138 0.000 1.134 190 T CB 0.226 69.069 68.868 -0.041 0.000 1.032 190 T HN 0.465 nan 8.240 nan 0.000 0.442 191 H N 0.645 119.708 119.070 -0.013 0.000 2.679 191 H HA 0.614 5.171 4.556 0.002 0.000 0.360 191 H C -0.497 174.813 175.328 -0.031 0.000 1.105 191 H CA -1.044 54.994 56.048 -0.016 0.000 1.196 191 H CB 1.321 31.078 29.762 -0.009 0.000 1.636 191 H HN -0.050 nan 8.280 nan 0.000 0.531 192 R N 2.641 123.189 120.500 0.080 0.000 2.486 192 R HA -0.072 4.269 4.340 0.001 0.000 0.303 192 R C 0.220 176.533 176.300 0.022 0.000 0.958 192 R CA 0.199 56.310 56.100 0.018 0.000 1.077 192 R CB -0.221 30.085 30.300 0.009 0.000 0.921 192 R HN 0.651 nan 8.270 nan 0.000 0.406 193 N N 0.000 118.696 118.700 -0.006 0.000 1.763 193 N HA 0.000 4.741 4.740 0.001 0.000 0.220 193 N CA 0.000 53.048 53.050 -0.004 0.000 0.885 193 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 193 N HN 0.000 nan 8.380 nan 0.000 0.667