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 3d01_1_H DATA FIRST_RESID 3 DATA SEQUENCE ENLYFQGXSD VIEGRLKELG FTLPVXXXXX ANYVPFTISG NLLYVSGQLP DATA SEQUENCE XESGKIAVTG LVGRDVDVAS AQRAAELCAV NILAQVKAAL NGDLSKIRRV DATA SEQUENCE IKLNGFVASV PEFVEQHLVI NGASNLIATV LGEPGRHARA AVGXASLPFN DATA SEQUENCE ASVEIDAIVE ID 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.822 176.600 0.369 0.000 1.382 3 E CA 0.000 56.539 56.400 0.232 0.000 0.976 3 E CB 0.000 29.819 29.700 0.198 0.000 0.812 4 N N 1.210 120.037 118.700 0.211 0.000 2.216 4 N HA -0.082 4.658 4.740 0.000 0.000 0.183 4 N C 1.865 177.493 175.510 0.197 0.000 1.017 4 N CA 0.753 53.908 53.050 0.176 0.000 0.861 4 N CB 0.260 38.795 38.487 0.081 0.000 0.986 4 N HN 0.047 nan 8.380 nan 0.000 0.428 5 L N 0.709 122.033 121.223 0.168 0.000 2.141 5 L HA -0.071 4.269 4.340 0.000 0.000 0.209 5 L C 2.145 179.102 176.870 0.146 0.000 1.094 5 L CA 1.160 56.078 54.840 0.129 0.000 0.763 5 L CB -0.918 41.200 42.059 0.098 0.000 0.908 5 L HN 0.099 nan 8.230 nan 0.000 0.437 6 Y N -0.703 119.650 120.300 0.089 0.000 2.114 6 Y HA -0.308 4.242 4.550 0.000 0.000 0.284 6 Y C 2.229 178.117 175.900 -0.020 0.000 1.143 6 Y CA 2.079 60.191 58.100 0.020 0.000 1.135 6 Y CB -0.610 37.854 38.460 0.007 0.000 0.980 6 Y HN 0.173 nan 8.280 nan 0.000 0.499 7 F N 0.552 120.542 119.950 0.066 0.000 2.171 7 F HA -0.240 4.287 4.527 0.000 0.000 0.300 7 F C 2.778 178.532 175.800 -0.077 0.000 1.090 7 F CA 1.890 59.876 58.000 -0.023 0.000 1.293 7 F CB -0.618 38.422 39.000 0.067 0.000 1.013 7 F HN 0.168 nan 8.300 nan 0.000 0.486 8 Q N 0.670 120.548 119.800 0.130 0.000 2.084 8 Q HA -0.048 4.292 4.340 0.000 0.000 0.202 8 Q C 1.598 177.578 176.000 -0.032 0.000 0.978 8 Q CA 0.991 56.822 55.803 0.047 0.000 0.844 8 Q CB -0.491 28.277 28.738 0.051 0.000 0.898 8 Q HN 0.371 nan 8.270 nan 0.000 0.426 12 D N 2.308 122.680 120.400 -0.047 0.000 2.123 12 D HA -0.048 4.592 4.640 0.000 0.000 0.196 12 D C 1.925 178.201 176.300 -0.040 0.000 0.992 12 D CA 1.319 55.297 54.000 -0.036 0.000 0.833 12 D CB -0.334 40.443 40.800 -0.038 0.000 0.954 12 D HN 0.279 nan 8.370 nan 0.000 0.455 13 V N 0.972 120.849 119.914 -0.062 0.000 2.295 13 V HA -0.215 3.905 4.120 0.000 0.000 0.246 13 V C 2.517 178.586 176.094 -0.041 0.000 1.049 13 V CA 1.128 63.394 62.300 -0.057 0.000 1.024 13 V CB -0.378 31.395 31.823 -0.084 0.000 0.648 13 V HN 0.175 nan 8.190 nan 0.000 0.447 14 I N -0.151 120.391 120.570 -0.045 0.000 2.127 14 I HA -0.276 3.894 4.170 0.000 0.000 0.241 14 I C 2.597 178.706 176.117 -0.013 0.000 1.075 14 I CA 1.851 63.133 61.300 -0.029 0.000 1.334 14 I CB -0.440 37.541 38.000 -0.032 0.000 1.040 14 I HN 0.375 nan 8.210 nan 0.000 0.405 15 E N 0.568 120.761 120.200 -0.011 0.000 2.110 15 E HA -0.160 4.190 4.350 0.000 0.000 0.193 15 E C 2.303 178.909 176.600 0.010 0.000 0.988 15 E CA 1.113 57.514 56.400 0.003 0.000 0.804 15 E CB -0.314 29.387 29.700 0.001 0.000 0.745 15 E HN 0.624 nan 8.360 nan 0.000 0.458 16 G N 1.318 110.117 108.800 -0.000 0.000 2.418 16 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 16 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 16 G C 1.561 176.467 174.900 0.010 0.000 1.158 16 G CA 0.483 45.584 45.100 0.002 0.000 0.771 16 G HN 0.114 nan 8.290 nan 0.000 0.545 17 R N -0.725 119.780 120.500 0.007 0.000 2.105 17 R HA -0.014 4.326 4.340 0.000 0.000 0.239 17 R C 2.440 178.765 176.300 0.042 0.000 1.135 17 R CA 1.024 57.134 56.100 0.016 0.000 0.967 17 R CB -0.463 29.841 30.300 0.007 0.000 0.861 17 R HN 0.351 nan 8.270 nan 0.000 0.442 18 L N 1.624 122.877 121.223 0.050 0.000 2.017 18 L HA -0.170 4.170 4.340 0.000 0.000 0.208 18 L C 1.683 178.632 176.870 0.132 0.000 1.073 18 L CA 1.854 56.753 54.840 0.098 0.000 0.745 18 L CB -0.285 41.819 42.059 0.075 0.000 0.894 18 L HN -0.018 nan 8.230 nan 0.000 0.432 19 K N -0.469 119.977 120.400 0.076 0.000 2.103 19 K HA -0.200 4.120 4.320 0.000 0.000 0.207 19 K C 1.909 178.521 176.600 0.021 0.000 1.048 19 K CA 1.791 58.106 56.287 0.046 0.000 0.930 19 K CB -0.207 32.306 32.500 0.022 0.000 0.716 19 K HN 0.472 nan 8.250 nan 0.000 0.444 20 E N 0.755 120.970 120.200 0.025 0.000 2.204 20 E HA -0.152 4.198 4.350 0.000 0.000 0.195 20 E C 1.694 178.305 176.600 0.018 0.000 0.990 20 E CA 0.787 57.194 56.400 0.013 0.000 0.821 20 E CB -0.046 29.662 29.700 0.014 0.000 0.750 20 E HN 0.268 nan 8.360 nan 0.000 0.477 21 L N -0.771 120.492 121.223 0.065 0.000 2.554 21 L HA 0.088 4.428 4.340 0.000 0.000 0.226 21 L C 1.402 178.242 176.870 -0.050 0.000 1.137 21 L CA 0.506 55.406 54.840 0.100 0.000 0.863 21 L CB 0.129 42.341 42.059 0.255 0.000 0.985 21 L HN 0.326 nan 8.230 nan 0.000 0.451 22 G N -0.732 107.986 108.800 -0.137 0.000 2.148 22 G HA2 -0.236 3.724 3.960 0.000 0.000 0.203 22 G HA3 -0.236 3.724 3.960 0.000 0.000 0.203 22 G C -0.106 174.445 174.900 -0.580 0.000 0.993 22 G CA -0.639 44.233 45.100 -0.381 0.000 0.661 22 G HN 0.148 nan 8.290 nan 0.000 0.518 23 F N 1.311 121.257 119.950 -0.006 0.000 2.532 23 F HA 0.711 5.238 4.527 0.000 0.000 0.321 23 F C 0.675 176.471 175.800 -0.007 0.000 1.089 23 F CA -0.201 57.795 58.000 -0.006 0.000 0.926 23 F CB 2.233 41.230 39.000 -0.006 0.000 1.168 23 F HN 0.178 nan 8.300 nan 0.000 0.459 24 T N 0.631 115.291 114.554 0.175 0.000 2.888 24 T HA 0.688 5.038 4.350 0.000 0.000 0.284 24 T C -0.517 174.242 174.700 0.099 0.000 1.017 24 T CA -0.891 61.270 62.100 0.102 0.000 1.022 24 T CB 1.085 69.986 68.868 0.055 0.000 1.013 24 T HN 0.497 nan 8.240 nan 0.000 0.465 25 L N 4.027 125.286 121.223 0.061 0.000 2.410 25 L HA 0.347 4.687 4.340 0.000 0.000 0.273 25 L C -1.321 175.570 176.870 0.034 0.000 1.152 25 L CA -1.629 53.234 54.840 0.039 0.000 0.855 25 L CB 0.208 42.279 42.059 0.020 0.000 1.129 25 L HN 0.626 nan 8.230 nan 0.000 0.463 26 P HA 0.187 nan 4.420 nan 0.000 0.277 26 P C -0.295 177.017 177.300 0.020 0.000 1.271 26 P CA -0.519 62.596 63.100 0.024 0.000 0.795 26 P CB 0.891 32.604 31.700 0.021 0.000 1.101 34 N N -1.050 117.611 118.700 -0.065 0.000 2.494 34 N HA 0.120 4.860 4.740 0.000 0.000 0.182 34 N C -0.060 175.508 175.510 0.098 0.000 1.076 34 N CA 1.291 54.356 53.050 0.025 0.000 0.908 34 N CB -0.123 38.406 38.487 0.070 0.000 0.967 34 N HN 0.615 nan 8.380 nan 0.000 0.449 35 Y N -0.913 119.373 120.300 -0.023 0.000 2.446 35 Y HA 0.657 5.207 4.550 0.000 0.000 0.338 35 Y C -0.179 175.694 175.900 -0.046 0.000 1.055 35 Y CA -1.690 56.393 58.100 -0.027 0.000 1.101 35 Y CB 0.713 39.167 38.460 -0.009 0.000 1.221 35 Y HN -0.309 nan 8.280 nan 0.000 0.460 36 V N -0.520 119.387 119.914 -0.011 0.000 2.919 36 V HA 0.553 4.673 4.120 0.000 0.000 0.316 36 V C -2.231 173.818 176.094 -0.074 0.000 1.077 36 V CA -2.502 59.708 62.300 -0.151 0.000 0.977 36 V CB 1.663 33.359 31.823 -0.212 0.000 1.039 36 V HN 0.719 nan 8.190 nan 0.000 0.441 37 P HA 0.107 nan 4.420 nan 0.000 0.226 37 P C -0.246 177.144 177.300 0.148 0.000 1.153 37 P CA 1.122 64.229 63.100 0.013 0.000 0.777 37 P CB -0.229 31.497 31.700 0.044 0.000 0.794 38 F N -2.849 117.146 119.950 0.075 0.000 2.703 38 F HA 0.654 5.181 4.527 0.000 0.000 0.308 38 F C -0.972 174.878 175.800 0.084 0.000 1.126 38 F CA -1.261 56.793 58.000 0.090 0.000 0.959 38 F CB 0.544 39.587 39.000 0.070 0.000 1.297 38 F HN -0.275 nan 8.300 nan 0.000 0.441 39 T N -0.263 114.496 114.554 0.343 0.000 2.906 39 T HA 0.855 5.205 4.350 0.000 0.000 0.295 39 T C -1.094 173.789 174.700 0.305 0.000 1.075 39 T CA -0.784 61.466 62.100 0.250 0.000 1.005 39 T CB 2.126 71.055 68.868 0.103 0.000 1.136 39 T HN 0.796 nan 8.240 nan 0.000 0.498 40 I N 1.484 122.187 120.570 0.222 0.000 2.465 40 I HA 0.556 4.726 4.170 0.000 0.000 0.291 40 I C -0.326 175.868 176.117 0.128 0.000 1.014 40 I CA -0.812 60.600 61.300 0.187 0.000 1.093 40 I CB 2.196 40.286 38.000 0.150 0.000 1.267 40 I HN 0.731 nan 8.210 nan 0.000 0.431 41 S N 4.207 119.990 115.700 0.137 0.000 2.659 41 S HA 0.728 5.198 4.470 0.000 0.000 0.312 41 S C 0.273 174.929 174.600 0.094 0.000 1.114 41 S CA 0.363 58.616 58.200 0.089 0.000 1.063 41 S CB 1.009 64.243 63.200 0.056 0.000 0.996 41 S HN 1.120 nan 8.310 nan 0.000 0.478 42 G N 5.161 114.000 108.800 0.065 0.000 2.591 42 G HA2 -0.343 3.617 3.960 0.000 0.000 0.298 42 G HA3 -0.343 3.617 3.960 0.000 0.000 0.298 42 G C 0.249 175.183 174.900 0.056 0.000 1.195 42 G CA 0.610 45.743 45.100 0.055 0.000 0.989 42 G HN 1.272 nan 8.290 nan 0.000 0.551 43 N N 0.847 119.580 118.700 0.054 0.000 2.273 43 N HA 0.351 5.091 4.740 0.000 0.000 0.231 43 N C 0.169 175.709 175.510 0.050 0.000 1.134 43 N CA 0.032 53.108 53.050 0.044 0.000 0.856 43 N CB 0.106 38.613 38.487 0.032 0.000 1.068 43 N HN 0.610 nan 8.380 nan 0.000 0.510 44 L N 0.747 122.021 121.223 0.085 0.000 2.322 44 L HA 0.460 4.800 4.340 0.000 0.000 0.281 44 L C -0.872 176.087 176.870 0.148 0.000 1.014 44 L CA -1.242 53.654 54.840 0.092 0.000 0.815 44 L CB 1.889 44.035 42.059 0.145 0.000 1.247 44 L HN 0.052 nan 8.230 nan 0.000 0.421 45 L N 4.049 125.311 121.223 0.065 0.000 2.280 45 L HA 0.415 4.755 4.340 0.000 0.000 0.287 45 L C -1.260 175.646 176.870 0.061 0.000 1.023 45 L CA 0.069 54.968 54.840 0.098 0.000 0.819 45 L CB 0.793 42.848 42.059 -0.007 0.000 1.212 45 L HN 0.273 nan 8.230 nan 0.000 0.420 46 Y N 4.415 124.770 120.300 0.092 0.000 2.353 46 Y HA 0.537 5.087 4.550 0.000 0.000 0.340 46 Y C -0.059 175.926 175.900 0.143 0.000 0.972 46 Y CA -0.614 57.544 58.100 0.097 0.000 1.157 46 Y CB 1.645 40.160 38.460 0.092 0.000 1.157 46 Y HN 0.327 nan 8.280 nan 0.000 0.495 47 V N 3.649 123.679 119.914 0.193 0.000 2.427 47 V HA 0.256 4.376 4.120 0.000 0.000 0.286 47 V C 0.114 176.324 176.094 0.193 0.000 1.034 47 V CA -0.894 61.527 62.300 0.201 0.000 0.893 47 V CB 1.496 33.382 31.823 0.104 0.000 0.982 47 V HN 0.801 nan 8.190 nan 0.000 0.452 48 S N 2.875 118.701 115.700 0.210 0.000 2.569 48 S HA 0.238 4.708 4.470 0.000 0.000 0.274 48 S C 0.914 175.613 174.600 0.166 0.000 1.353 48 S CA 0.078 58.392 58.200 0.189 0.000 1.023 48 S CB 0.682 64.005 63.200 0.206 0.000 0.876 48 S HN 1.141 nan 8.310 nan 0.000 0.540 49 G N 2.162 111.064 108.800 0.170 0.000 2.202 49 G HA2 0.152 4.112 3.960 0.000 0.000 0.251 49 G HA3 0.152 4.112 3.960 0.000 0.000 0.251 49 G C -0.251 174.738 174.900 0.148 0.000 1.219 49 G CA -0.275 44.933 45.100 0.181 0.000 0.943 49 G HN 0.478 nan 8.290 nan 0.000 0.465 50 Q N 1.139 121.011 119.800 0.121 0.000 2.235 50 Q HA 0.504 4.844 4.340 0.000 0.000 0.256 50 Q C 0.239 176.289 176.000 0.083 0.000 0.951 50 Q CA -0.470 55.386 55.803 0.088 0.000 0.890 50 Q CB 2.364 31.133 28.738 0.051 0.000 1.279 50 Q HN 0.473 nan 8.270 nan 0.000 0.444 51 L N 2.581 123.843 121.223 0.066 0.000 2.331 51 L HA 0.586 4.926 4.340 0.000 0.000 0.268 51 L C -1.989 174.897 176.870 0.026 0.000 1.015 51 L CA -2.021 52.855 54.840 0.060 0.000 0.807 51 L CB 1.353 43.448 42.059 0.061 0.000 1.293 51 L HN 0.390 nan 8.230 nan 0.000 0.451 55 S N 2.320 118.030 115.700 0.017 0.000 3.614 55 S HA -0.236 4.234 4.470 0.000 0.000 0.360 55 S C 0.986 175.582 174.600 -0.006 0.000 1.023 55 S CA 1.458 59.661 58.200 0.006 0.000 1.114 55 S CB -1.654 61.549 63.200 0.005 0.000 0.907 55 S HN 1.426 nan 8.310 nan 0.000 0.470 56 G N -0.425 108.367 108.800 -0.014 0.000 2.168 56 G HA2 -0.341 3.619 3.960 0.000 0.000 0.263 56 G HA3 -0.341 3.619 3.960 0.000 0.000 0.263 56 G C -0.135 174.736 174.900 -0.049 0.000 0.977 56 G CA 1.072 46.153 45.100 -0.032 0.000 0.659 56 G HN 0.713 nan 8.290 nan 0.000 0.533 57 K N -0.394 119.983 120.400 -0.038 0.000 2.328 57 K HA 0.630 4.950 4.320 0.000 0.000 0.246 57 K C 0.312 176.887 176.600 -0.041 0.000 0.955 57 K CA -1.241 55.019 56.287 -0.045 0.000 0.817 57 K CB 1.525 34.013 32.500 -0.021 0.000 1.208 57 K HN -0.014 nan 8.250 nan 0.000 0.432 58 I N 2.993 123.533 120.570 -0.049 0.000 2.494 58 I HA -0.018 4.152 4.170 0.000 0.000 0.289 58 I C 1.155 177.276 176.117 0.006 0.000 1.106 58 I CA 0.541 61.828 61.300 -0.022 0.000 1.369 58 I CB 0.284 38.282 38.000 -0.004 0.000 1.410 58 I HN 0.853 nan 8.210 nan 0.000 0.523 59 A N 7.005 129.833 122.820 0.013 0.000 2.021 59 A HA 0.160 4.480 4.320 0.000 0.000 0.216 59 A C 0.819 178.416 177.584 0.023 0.000 1.163 59 A CA 0.634 52.684 52.037 0.021 0.000 0.676 59 A CB 0.303 19.323 19.000 0.034 0.000 0.818 59 A HN 0.460 nan 8.150 nan 0.000 0.453 60 V N 0.884 120.812 119.914 0.024 0.000 2.569 60 V HA 0.504 4.624 4.120 0.000 0.000 0.301 60 V C -0.403 175.704 176.094 0.022 0.000 1.044 60 V CA -0.109 62.202 62.300 0.019 0.000 0.874 60 V CB 1.533 33.366 31.823 0.016 0.000 1.002 60 V HN 0.452 nan 8.190 nan 0.000 0.424 61 T N 0.600 115.165 114.554 0.018 0.000 2.916 61 T HA 0.963 5.313 4.350 0.000 0.000 0.292 61 T C 0.096 174.800 174.700 0.006 0.000 1.055 61 T CA -0.106 62.008 62.100 0.024 0.000 1.009 61 T CB 1.951 70.841 68.868 0.035 0.000 1.118 61 T HN 2.120 nan 8.240 nan 0.000 0.497 62 G N 0.520 109.324 108.800 0.007 0.000 2.631 62 G HA2 0.033 3.993 3.960 0.000 0.000 0.504 62 G HA3 0.033 3.993 3.960 0.000 0.000 0.504 62 G C -1.122 173.762 174.900 -0.027 0.000 1.306 62 G CA -0.723 44.372 45.100 -0.009 0.000 0.897 62 G HN 0.997 nan 8.290 nan 0.000 0.520 63 L N 0.194 121.394 121.223 -0.039 0.000 2.305 63 L HA 0.468 4.808 4.340 0.000 0.000 0.281 63 L C 1.017 177.806 176.870 -0.135 0.000 1.085 63 L CA -1.091 53.713 54.840 -0.060 0.000 0.813 63 L CB 1.369 43.408 42.059 -0.033 0.000 1.157 63 L HN 0.487 nan 8.230 nan 0.000 0.436 64 V N 2.743 122.519 119.914 -0.230 0.000 2.585 64 V HA 0.247 4.367 4.120 0.000 0.000 0.296 64 V C 1.210 176.964 176.094 -0.567 0.000 1.035 64 V CA 0.946 62.938 62.300 -0.514 0.000 1.084 64 V CB 0.469 31.787 31.823 -0.840 0.000 0.953 64 V HN 1.135 nan 8.190 nan 0.000 0.483 65 G N 3.862 112.390 108.800 -0.453 0.000 2.175 65 G HA2 -0.270 3.690 3.960 0.000 0.000 0.244 65 G HA3 -0.270 3.690 3.960 0.000 0.000 0.244 65 G C 0.847 175.713 174.900 -0.056 0.000 0.982 65 G CA 0.754 45.762 45.100 -0.153 0.000 0.641 65 G HN 0.756 nan 8.290 nan 0.000 0.527 66 R N -1.068 119.385 120.500 -0.080 0.000 3.275 66 R HA 0.178 4.518 4.340 0.000 0.000 0.154 66 R C 1.209 177.484 176.300 -0.042 0.000 0.843 66 R CA 0.646 56.723 56.100 -0.038 0.000 1.027 66 R CB -0.150 30.137 30.300 -0.023 0.000 1.423 66 R HN 0.138 nan 8.270 nan 0.000 0.530 67 D N 0.756 121.124 120.400 -0.054 0.000 2.324 67 D HA 0.060 4.700 4.640 0.000 0.000 0.212 67 D C 0.414 176.683 176.300 -0.053 0.000 0.984 67 D CA 0.900 54.875 54.000 -0.042 0.000 0.885 67 D CB 1.068 41.848 40.800 -0.033 0.000 0.996 67 D HN 0.151 nan 8.370 nan 0.000 0.505 68 V N 0.084 119.945 119.914 -0.087 0.000 2.876 68 V HA 0.514 4.634 4.120 0.000 0.000 0.312 68 V C -1.006 175.006 176.094 -0.137 0.000 1.085 68 V CA -1.084 61.160 62.300 -0.093 0.000 0.945 68 V CB 2.491 34.261 31.823 -0.088 0.000 1.017 68 V HN -0.129 nan 8.190 nan 0.000 0.428 69 D N 2.408 122.751 120.400 -0.094 0.000 2.466 69 D HA 0.414 5.054 4.640 0.000 0.000 0.262 69 D C 1.161 177.408 176.300 -0.088 0.000 1.177 69 D CA -0.346 53.601 54.000 -0.088 0.000 1.035 69 D CB 1.361 42.143 40.800 -0.031 0.000 1.105 69 D HN 0.257 nan 8.370 nan 0.000 0.551 70 V N 0.320 120.216 119.914 -0.029 0.000 2.287 70 V HA -0.240 3.880 4.120 0.000 0.000 0.248 70 V C 2.535 178.636 176.094 0.012 0.000 1.053 70 V CA 2.734 65.048 62.300 0.023 0.000 1.027 70 V CB -1.235 30.651 31.823 0.106 0.000 0.646 70 V HN 0.773 nan 8.190 nan 0.000 0.447 71 A N -0.527 122.300 122.820 0.011 0.000 1.908 71 A HA -0.225 4.095 4.320 0.000 0.000 0.218 71 A C 2.484 180.075 177.584 0.012 0.000 1.181 71 A CA 2.364 54.410 52.037 0.015 0.000 0.627 71 A CB -0.736 18.272 19.000 0.014 0.000 0.818 71 A HN 0.511 nan 8.150 nan 0.000 0.445 72 S N -0.375 115.324 115.700 -0.002 0.000 2.383 72 S HA 0.008 4.478 4.470 0.000 0.000 0.227 72 S C 2.240 176.838 174.600 -0.003 0.000 1.026 72 S CA 1.091 59.290 58.200 -0.002 0.000 0.981 72 S CB -0.368 62.823 63.200 -0.016 0.000 0.818 72 S HN 0.790 nan 8.310 nan 0.000 0.472 73 A N 1.143 123.950 122.820 -0.022 0.000 1.968 73 A HA -0.091 4.229 4.320 0.000 0.000 0.217 73 A C 2.054 179.644 177.584 0.009 0.000 1.169 73 A CA 1.011 53.035 52.037 -0.022 0.000 0.638 73 A CB -0.475 18.486 19.000 -0.065 0.000 0.812 73 A HN 0.507 nan 8.150 nan 0.000 0.446 74 Q N -0.933 118.878 119.800 0.018 0.000 2.084 74 Q HA -0.225 4.115 4.340 0.000 0.000 0.202 74 Q C 2.329 178.351 176.000 0.037 0.000 0.978 74 Q CA 1.748 57.567 55.803 0.027 0.000 0.844 74 Q CB -0.186 28.570 28.738 0.031 0.000 0.898 74 Q HN 0.578 nan 8.270 nan 0.000 0.426 75 R N 0.918 121.450 120.500 0.054 0.000 2.105 75 R HA -0.135 4.205 4.340 0.000 0.000 0.239 75 R C 1.960 178.298 176.300 0.062 0.000 1.135 75 R CA 1.593 57.748 56.100 0.090 0.000 0.967 75 R CB -0.671 29.686 30.300 0.094 0.000 0.861 75 R HN 0.258 nan 8.270 nan 0.000 0.442 76 A N 0.370 123.212 122.820 0.035 0.000 1.883 76 A HA -0.112 4.208 4.320 0.000 0.000 0.217 76 A C 2.427 180.011 177.584 0.001 0.000 1.186 76 A CA 2.009 54.059 52.037 0.022 0.000 0.624 76 A CB -1.250 17.761 19.000 0.018 0.000 0.822 76 A HN 0.514 nan 8.150 nan 0.000 0.444 77 A N -0.345 122.473 122.820 -0.003 0.000 1.908 77 A HA -0.209 4.111 4.320 0.000 0.000 0.218 77 A C 1.910 179.450 177.584 -0.072 0.000 1.181 77 A CA 1.784 53.807 52.037 -0.023 0.000 0.627 77 A CB -0.628 18.367 19.000 -0.009 0.000 0.818 77 A HN 0.658 nan 8.150 nan 0.000 0.445 78 E N -0.209 119.939 120.200 -0.086 0.000 2.058 78 E HA -0.202 4.148 4.350 0.000 0.000 0.194 78 E C 1.970 178.359 176.600 -0.351 0.000 0.997 78 E CA 1.409 57.671 56.400 -0.230 0.000 0.801 78 E CB -0.351 29.238 29.700 -0.186 0.000 0.746 78 E HN 0.644 nan 8.360 nan 0.000 0.450 79 L N 0.381 121.482 121.223 -0.203 0.000 2.046 79 L HA -0.234 4.106 4.340 0.000 0.000 0.208 79 L C 2.665 179.467 176.870 -0.113 0.000 1.077 79 L CA 0.807 55.559 54.840 -0.147 0.000 0.747 79 L CB -0.450 41.606 42.059 -0.005 0.000 0.896 79 L HN 0.333 nan 8.230 nan 0.000 0.432 80 C N -0.250 119.003 119.300 -0.077 0.000 2.429 80 C HA -0.162 4.298 4.460 0.000 0.000 0.277 80 C C 3.156 178.097 174.990 -0.083 0.000 1.262 80 C CA 0.672 59.660 59.018 -0.050 0.000 1.733 80 C CB -1.164 26.563 27.740 -0.022 0.000 2.010 80 C HN 0.624 nan 8.230 nan 0.000 0.483 81 A N 0.338 123.080 122.820 -0.130 0.000 1.902 81 A HA -0.104 4.216 4.320 0.000 0.000 0.217 81 A C 2.300 179.788 177.584 -0.160 0.000 1.181 81 A CA 2.141 54.087 52.037 -0.151 0.000 0.623 81 A CB -0.750 18.145 19.000 -0.175 0.000 0.818 81 A HN 0.375 nan 8.150 nan 0.000 0.443 82 V N 0.594 120.377 119.914 -0.218 0.000 2.343 82 V HA -0.293 3.827 4.120 0.000 0.000 0.247 82 V C 2.215 178.255 176.094 -0.091 0.000 1.051 82 V CA 2.394 64.582 62.300 -0.187 0.000 1.036 82 V CB -1.141 30.527 31.823 -0.259 0.000 0.654 82 V HN 0.638 nan 8.190 nan 0.000 0.451 83 N N -0.058 118.600 118.700 -0.070 0.000 2.188 83 N HA -0.075 4.665 4.740 0.000 0.000 0.184 83 N C 1.731 177.233 175.510 -0.013 0.000 1.018 83 N CA 1.287 54.322 53.050 -0.025 0.000 0.858 83 N CB -0.243 38.238 38.487 -0.010 0.000 0.989 83 N HN 0.421 nan 8.380 nan 0.000 0.426 84 I N 0.534 121.085 120.570 -0.031 0.000 2.163 84 I HA -0.277 3.893 4.170 0.000 0.000 0.243 84 I C 1.821 177.913 176.117 -0.043 0.000 1.085 84 I CA 1.050 62.334 61.300 -0.028 0.000 1.347 84 I CB -0.268 37.697 38.000 -0.058 0.000 1.044 84 I HN 0.165 nan 8.210 nan 0.000 0.408 85 L N 0.412 121.599 121.223 -0.060 0.000 2.046 85 L HA -0.218 4.122 4.340 0.000 0.000 0.208 85 L C 2.868 179.712 176.870 -0.045 0.000 1.077 85 L CA 1.327 56.131 54.840 -0.059 0.000 0.747 85 L CB -0.775 41.246 42.059 -0.063 0.000 0.896 85 L HN 0.257 nan 8.230 nan 0.000 0.432 86 A N -0.575 122.229 122.820 -0.026 0.000 1.908 86 A HA -0.230 4.090 4.320 0.000 0.000 0.218 86 A C 2.267 179.851 177.584 0.001 0.000 1.181 86 A CA 1.434 53.467 52.037 -0.006 0.000 0.627 86 A CB -0.366 18.640 19.000 0.009 0.000 0.818 86 A HN 0.416 nan 8.150 nan 0.000 0.445 87 Q N -0.308 119.501 119.800 0.015 0.000 2.079 87 Q HA -0.084 4.256 4.340 0.000 0.000 0.200 87 Q C 2.350 178.243 176.000 -0.178 0.000 0.974 87 Q CA 1.560 57.390 55.803 0.045 0.000 0.840 87 Q CB -0.889 27.944 28.738 0.158 0.000 0.898 87 Q HN 0.505 nan 8.270 nan 0.000 0.430 88 V N 1.702 121.519 119.914 -0.161 0.000 2.343 88 V HA -0.260 3.860 4.120 0.000 0.000 0.247 88 V C 2.489 178.459 176.094 -0.207 0.000 1.051 88 V CA 1.989 64.155 62.300 -0.223 0.000 1.036 88 V CB -0.617 31.126 31.823 -0.134 0.000 0.654 88 V HN 0.352 nan 8.190 nan 0.000 0.451 89 K N 0.430 120.758 120.400 -0.121 0.000 2.009 89 K HA -0.232 4.088 4.320 0.000 0.000 0.210 89 K C 2.243 178.787 176.600 -0.094 0.000 1.049 89 K CA 1.775 58.014 56.287 -0.081 0.000 0.929 89 K CB -0.422 32.054 32.500 -0.039 0.000 0.714 89 K HN 0.410 nan 8.250 nan 0.000 0.440 90 A N 1.118 123.886 122.820 -0.086 0.000 1.873 90 A HA -0.179 4.141 4.320 0.000 0.000 0.218 90 A C 2.378 179.882 177.584 -0.133 0.000 1.193 90 A CA 2.242 54.261 52.037 -0.029 0.000 0.629 90 A CB -1.068 18.005 19.000 0.122 0.000 0.826 90 A HN 0.535 nan 8.150 nan 0.000 0.447 91 A N -0.691 121.801 122.820 -0.546 0.000 1.978 91 A HA 0.007 4.327 4.320 0.000 0.000 0.220 91 A C 1.741 179.171 177.584 -0.256 0.000 1.170 91 A CA 1.468 53.063 52.037 -0.737 0.000 0.636 91 A CB -0.489 17.731 19.000 -1.299 0.000 0.810 91 A HN 0.493 nan 8.150 nan 0.000 0.448 92 L N -0.990 120.119 121.223 -0.191 0.000 2.791 92 L HA 0.164 4.504 4.340 0.000 0.000 0.239 92 L C -0.177 176.662 176.870 -0.052 0.000 1.203 92 L CA -0.165 54.617 54.840 -0.096 0.000 1.002 92 L CB -0.815 41.197 42.059 -0.079 0.000 1.295 92 L HN 0.469 nan 8.230 nan 0.000 0.504 93 N N 0.960 119.636 118.700 -0.039 0.000 2.710 93 N HA -0.260 4.480 4.740 0.000 0.000 0.249 93 N C 1.018 176.523 175.510 -0.008 0.000 1.059 93 N CA 0.546 53.589 53.050 -0.011 0.000 0.720 93 N CB -0.911 37.572 38.487 -0.007 0.000 0.983 93 N HN 0.678 nan 8.380 nan 0.000 0.544 94 G N -1.454 107.338 108.800 -0.013 0.000 2.218 94 G HA2 -0.213 3.747 3.960 0.000 0.000 0.216 94 G HA3 -0.213 3.747 3.960 0.000 0.000 0.216 94 G C -0.674 174.228 174.900 0.003 0.000 0.994 94 G CA 0.036 45.134 45.100 -0.003 0.000 0.637 94 G HN 0.411 nan 8.290 nan 0.000 0.505 95 D N 1.053 121.456 120.400 0.006 0.000 2.462 95 D HA 0.455 5.095 4.640 0.000 0.000 0.249 95 D C 1.762 178.082 176.300 0.034 0.000 1.117 95 D CA -0.485 53.538 54.000 0.037 0.000 0.900 95 D CB 0.899 41.748 40.800 0.081 0.000 1.039 95 D HN 0.195 nan 8.370 nan 0.000 0.516 96 L N 1.064 122.294 121.223 0.012 0.000 2.349 96 L HA -0.194 4.146 4.340 0.000 0.000 0.220 96 L C 2.316 179.202 176.870 0.026 0.000 1.130 96 L CA 0.870 55.711 54.840 0.001 0.000 0.791 96 L CB -0.360 41.690 42.059 -0.016 0.000 0.918 96 L HN 0.253 nan 8.230 nan 0.000 0.444 97 S N -0.881 114.858 115.700 0.065 0.000 2.515 97 S HA -0.126 4.344 4.470 0.000 0.000 0.231 97 S C 1.578 176.319 174.600 0.235 0.000 0.987 97 S CA 0.495 58.750 58.200 0.091 0.000 0.936 97 S CB -0.187 63.045 63.200 0.053 0.000 0.766 97 S HN 0.437 nan 8.310 nan 0.000 0.528 98 K N 0.677 121.208 120.400 0.218 0.000 2.417 98 K HA 0.347 4.667 4.320 0.000 0.000 0.196 98 K C -0.300 176.357 176.600 0.094 0.000 1.023 98 K CA -0.125 56.277 56.287 0.192 0.000 1.122 98 K CB -0.032 32.519 32.500 0.085 0.000 0.850 98 K HN 0.451 nan 8.250 nan 0.000 0.521 99 I N 1.747 122.354 120.570 0.062 0.000 2.517 99 I HA -0.021 4.149 4.170 0.000 0.000 0.285 99 I C 1.308 177.453 176.117 0.046 0.000 1.106 99 I CA 0.133 61.450 61.300 0.029 0.000 1.402 99 I CB 0.770 38.771 38.000 0.003 0.000 1.399 99 I HN 0.119 nan 8.210 nan 0.000 0.535 100 R N 3.826 124.349 120.500 0.039 0.000 2.075 100 R HA 0.161 4.501 4.340 0.000 0.000 0.220 100 R C 0.409 176.723 176.300 0.024 0.000 1.118 100 R CA 0.330 56.455 56.100 0.041 0.000 0.986 100 R CB 0.143 30.468 30.300 0.041 0.000 0.884 100 R HN 0.453 nan 8.270 nan 0.000 0.439 101 R N -0.007 120.501 120.500 0.013 0.000 2.579 101 R HA 0.173 4.513 4.340 0.000 0.000 0.260 101 R C -1.872 174.429 176.300 0.001 0.000 1.103 101 R CA -0.346 55.761 56.100 0.012 0.000 0.942 101 R CB 1.437 31.744 30.300 0.012 0.000 1.251 101 R HN -0.135 nan 8.270 nan 0.000 0.450 102 V N 6.986 126.907 119.914 0.013 0.000 2.405 102 V HA 0.142 4.262 4.120 0.000 0.000 0.264 102 V C 1.304 177.414 176.094 0.025 0.000 1.048 102 V CA -0.334 61.964 62.300 -0.003 0.000 0.966 102 V CB 0.814 32.630 31.823 -0.011 0.000 1.015 102 V HN 0.714 nan 8.190 nan 0.000 0.477 103 I N 3.175 123.734 120.570 -0.018 0.000 2.333 103 I HA 0.117 4.287 4.170 0.000 0.000 0.246 103 I C 0.963 177.084 176.117 0.006 0.000 1.106 103 I CA 1.120 62.412 61.300 -0.013 0.000 1.411 103 I CB -0.257 37.712 38.000 -0.052 0.000 1.082 103 I HN 0.575 nan 8.210 nan 0.000 0.420 104 K N 0.504 120.885 120.400 -0.031 0.000 2.557 104 K HA 0.550 4.870 4.320 0.000 0.000 0.257 104 K C -1.787 174.758 176.600 -0.091 0.000 0.933 104 K CA -0.241 56.029 56.287 -0.030 0.000 0.820 104 K CB 1.442 33.913 32.500 -0.049 0.000 1.330 104 K HN -0.044 nan 8.250 nan 0.000 0.432 105 L N 3.590 124.760 121.223 -0.087 0.000 2.346 105 L HA 0.547 4.887 4.340 0.000 0.000 0.276 105 L C -0.694 176.086 176.870 -0.149 0.000 1.006 105 L CA -1.023 53.720 54.840 -0.162 0.000 0.817 105 L CB 2.116 44.020 42.059 -0.257 0.000 1.272 105 L HN 0.669 nan 8.230 nan 0.000 0.421 106 N N 1.492 120.056 118.700 -0.227 0.000 2.469 106 N HA 0.475 5.215 4.740 0.000 0.000 0.253 106 N C -0.200 174.881 175.510 -0.715 0.000 0.970 106 N CA -0.299 52.494 53.050 -0.428 0.000 0.940 106 N CB 1.784 40.022 38.487 -0.414 0.000 1.128 106 N HN 0.729 nan 8.380 nan 0.000 0.503 107 G N 1.682 110.142 108.800 -0.566 0.000 2.347 107 G HA2 0.486 4.446 3.960 0.000 0.000 0.314 107 G HA3 0.486 4.446 3.960 0.000 0.000 0.314 107 G C -1.035 173.629 174.900 -0.393 0.000 1.126 107 G CA -0.321 44.532 45.100 -0.412 0.000 0.929 107 G HN 0.366 nan 8.290 nan 0.000 0.441 108 F N 2.310 122.286 119.950 0.044 0.000 2.388 108 F HA 0.449 4.976 4.527 0.000 0.000 0.358 108 F C 0.091 175.924 175.800 0.055 0.000 1.122 108 F CA -1.104 56.925 58.000 0.048 0.000 1.056 108 F CB 2.201 41.224 39.000 0.038 0.000 1.155 108 F HN 0.149 nan 8.300 nan 0.000 0.461 109 V N 3.287 123.340 119.914 0.230 0.000 2.378 109 V HA 0.639 4.759 4.120 0.000 0.000 0.288 109 V C 0.149 176.334 176.094 0.151 0.000 1.016 109 V CA -1.269 61.133 62.300 0.170 0.000 0.840 109 V CB 1.323 33.262 31.823 0.194 0.000 0.994 109 V HN 0.877 nan 8.190 nan 0.000 0.431 110 A N 4.209 127.087 122.820 0.097 0.000 2.491 110 A HA 0.610 4.930 4.320 0.000 0.000 0.261 110 A C 0.420 178.031 177.584 0.044 0.000 1.101 110 A CA 0.222 52.297 52.037 0.063 0.000 0.772 110 A CB -0.013 19.007 19.000 0.035 0.000 1.043 110 A HN 0.790 nan 8.150 nan 0.000 0.501 111 S N 0.792 116.541 115.700 0.082 0.000 2.541 111 S HA 0.552 5.022 4.470 0.000 0.000 0.280 111 S C -0.021 174.644 174.600 0.107 0.000 1.112 111 S CA -0.470 57.807 58.200 0.129 0.000 0.925 111 S CB 1.649 65.029 63.200 0.300 0.000 1.067 111 S HN 1.375 nan 8.310 nan 0.000 0.479 112 V N 0.861 120.837 119.914 0.103 0.000 3.051 112 V HA 0.367 4.487 4.120 0.000 0.000 0.306 112 V C -2.191 173.987 176.094 0.140 0.000 1.083 112 V CA -1.335 61.025 62.300 0.100 0.000 1.104 112 V CB -0.007 31.862 31.823 0.077 0.000 1.027 112 V HN 0.638 nan 8.190 nan 0.000 0.483 113 P HA 0.009 nan 4.420 nan 0.000 0.230 113 P C 0.900 178.248 177.300 0.080 0.000 1.158 113 P CA 0.905 64.054 63.100 0.081 0.000 0.769 113 P CB 0.178 31.910 31.700 0.053 0.000 0.807 114 E N -1.769 118.490 120.200 0.098 0.000 2.435 114 E HA 0.041 4.391 4.350 0.000 0.000 0.195 114 E C 0.213 176.889 176.600 0.126 0.000 1.029 114 E CA -0.007 56.447 56.400 0.090 0.000 0.865 114 E CB -0.523 29.227 29.700 0.084 0.000 0.833 114 E HN 0.218 nan 8.360 nan 0.000 0.510 115 F N 1.126 121.092 119.950 0.027 0.000 2.445 115 F HA 0.204 4.731 4.527 0.000 0.000 0.359 115 F C 0.666 176.492 175.800 0.043 0.000 1.101 115 F CA -0.955 57.063 58.000 0.031 0.000 1.177 115 F CB 0.878 39.894 39.000 0.027 0.000 1.110 115 F HN -0.153 nan 8.300 nan 0.000 0.522 116 V N 2.036 121.476 119.914 -0.789 0.000 3.017 116 V HA 0.407 4.527 4.120 0.000 0.000 0.354 116 V C -0.158 175.624 176.094 -0.520 0.000 1.389 116 V CA -0.149 61.858 62.300 -0.488 0.000 1.163 116 V CB -0.125 31.585 31.823 -0.189 0.000 1.178 116 V HN 0.787 nan 8.190 nan 0.000 0.547 117 E N 0.298 119.805 120.200 -1.155 0.000 2.989 117 E HA 0.216 4.566 4.350 0.000 0.000 0.207 117 E C 0.768 177.155 176.600 -0.356 0.000 0.989 117 E CA -0.250 55.773 56.400 -0.628 0.000 1.186 117 E CB 0.974 30.401 29.700 -0.456 0.000 1.141 117 E HN 0.540 nan 8.360 nan 0.000 0.454 118 Q N 0.176 119.900 119.800 -0.125 0.000 2.181 118 Q HA -0.215 4.125 4.340 0.000 0.000 0.205 118 Q C 2.017 178.071 176.000 0.090 0.000 0.980 118 Q CA 1.541 57.428 55.803 0.141 0.000 0.862 118 Q CB -0.302 28.531 28.738 0.159 0.000 0.905 118 Q HN 0.549 nan 8.270 nan 0.000 0.429 119 H N -0.157 118.910 119.070 -0.005 0.000 2.353 119 H HA -0.081 4.475 4.556 0.000 0.000 0.300 119 H C 1.821 177.163 175.328 0.024 0.000 1.090 119 H CA 1.264 57.313 56.048 0.002 0.000 1.327 119 H CB -0.731 29.018 29.762 -0.021 0.000 1.383 119 H HN 0.262 nan 8.280 nan 0.000 0.508 120 L N 0.670 121.555 121.223 -0.563 0.000 2.083 120 L HA -0.124 4.216 4.340 0.000 0.000 0.209 120 L C 2.952 179.781 176.870 -0.069 0.000 1.083 120 L CA 0.876 55.546 54.840 -0.284 0.000 0.752 120 L CB -0.381 41.492 42.059 -0.311 0.000 0.899 120 L HN 0.107 nan 8.230 nan 0.000 0.433 121 V N 0.015 119.933 119.914 0.007 0.000 2.295 121 V HA -0.269 3.851 4.120 0.000 0.000 0.246 121 V C 2.355 178.470 176.094 0.034 0.000 1.049 121 V CA 1.439 63.775 62.300 0.059 0.000 1.024 121 V CB -0.317 31.585 31.823 0.131 0.000 0.648 121 V HN 0.297 nan 8.190 nan 0.000 0.447 122 I N 0.474 121.065 120.570 0.035 0.000 2.676 122 I HA -0.137 4.033 4.170 0.000 0.000 0.259 122 I C 2.130 178.266 176.117 0.032 0.000 1.194 122 I CA 1.062 62.377 61.300 0.026 0.000 1.473 122 I CB -1.877 36.137 38.000 0.023 0.000 1.096 122 I HN 0.461 nan 8.210 nan 0.000 0.443 123 N N 1.029 119.747 118.700 0.031 0.000 2.192 123 N HA -0.187 4.553 4.740 0.000 0.000 0.188 123 N C 2.049 177.576 175.510 0.028 0.000 1.013 123 N CA 1.141 54.211 53.050 0.033 0.000 0.863 123 N CB -0.266 38.230 38.487 0.016 0.000 0.990 123 N HN 0.447 nan 8.380 nan 0.000 0.430 124 G N 0.979 109.790 108.800 0.019 0.000 2.529 124 G HA2 -0.320 3.640 3.960 0.000 0.000 0.219 124 G HA3 -0.320 3.640 3.960 0.000 0.000 0.219 124 G C 1.569 176.464 174.900 -0.008 0.000 1.177 124 G CA 1.161 46.269 45.100 0.013 0.000 0.773 124 G HN 0.421 nan 8.290 nan 0.000 0.573 125 A N 0.369 123.177 122.820 -0.020 0.000 1.855 125 A HA 0.063 4.383 4.320 0.000 0.000 0.215 125 A C 2.737 180.315 177.584 -0.009 0.000 1.191 125 A CA 2.263 54.269 52.037 -0.052 0.000 0.613 125 A CB -0.695 18.261 19.000 -0.074 0.000 0.829 125 A HN 0.333 nan 8.150 nan 0.000 0.442 126 S N 0.796 116.540 115.700 0.073 0.000 2.359 126 S HA -0.170 4.300 4.470 0.000 0.000 0.224 126 S C 1.903 176.593 174.600 0.149 0.000 1.035 126 S CA 1.477 59.822 58.200 0.242 0.000 1.018 126 S CB -0.502 62.858 63.200 0.266 0.000 0.876 126 S HN 0.655 nan 8.310 nan 0.000 0.448 127 N N 1.665 120.407 118.700 0.070 0.000 2.120 127 N HA -0.029 4.711 4.740 0.000 0.000 0.188 127 N C 1.721 177.252 175.510 0.036 0.000 1.024 127 N CA 0.740 53.817 53.050 0.044 0.000 0.852 127 N CB -0.707 37.800 38.487 0.034 0.000 1.003 127 N HN 0.337 nan 8.380 nan 0.000 0.424 128 L N 0.739 121.971 121.223 0.015 0.000 1.989 128 L HA -0.096 4.244 4.340 0.000 0.000 0.211 128 L C 2.019 178.884 176.870 -0.009 0.000 1.071 128 L CA 1.224 56.057 54.840 -0.010 0.000 0.749 128 L CB -0.241 41.765 42.059 -0.087 0.000 0.890 128 L HN 0.070 nan 8.230 nan 0.000 0.431 129 I N -0.200 120.366 120.570 -0.007 0.000 2.179 129 I HA -0.293 3.877 4.170 0.000 0.000 0.242 129 I C 2.690 178.830 176.117 0.039 0.000 1.088 129 I CA 1.241 62.539 61.300 -0.003 0.000 1.357 129 I CB -0.467 37.506 38.000 -0.045 0.000 1.051 129 I HN 0.370 nan 8.210 nan 0.000 0.409 130 A N -0.081 122.785 122.820 0.077 0.000 1.930 130 A HA -0.171 4.149 4.320 0.000 0.000 0.217 130 A C 2.351 179.950 177.584 0.025 0.000 1.175 130 A CA 2.184 54.253 52.037 0.053 0.000 0.627 130 A CB -0.963 18.060 19.000 0.038 0.000 0.815 130 A HN 0.370 nan 8.150 nan 0.000 0.443 131 T N -0.063 114.505 114.554 0.024 0.000 2.708 131 T HA -0.134 4.216 4.350 0.000 0.000 0.266 131 T C 1.988 176.695 174.700 0.012 0.000 1.037 131 T CA 2.110 64.221 62.100 0.018 0.000 1.146 131 T CB -0.594 68.290 68.868 0.026 0.000 0.865 131 T HN 0.634 nan 8.240 nan 0.000 0.435 132 V N -0.690 119.229 119.914 0.009 0.000 2.788 132 V HA 0.215 4.335 4.120 0.000 0.000 0.251 132 V C 1.906 177.996 176.094 -0.007 0.000 1.068 132 V CA 1.228 63.529 62.300 0.002 0.000 1.090 132 V CB -0.708 31.114 31.823 -0.001 0.000 0.710 132 V HN 0.423 nan 8.190 nan 0.000 0.467 133 L N 0.514 121.734 121.223 -0.004 0.000 2.638 133 L HA 0.608 4.948 4.340 0.000 0.000 0.232 133 L C 1.545 178.412 176.870 -0.005 0.000 1.099 133 L CA 0.511 55.346 54.840 -0.007 0.000 0.883 133 L CB -0.220 41.837 42.059 -0.002 0.000 1.136 133 L HN 0.632 nan 8.230 nan 0.000 0.492 134 G N 1.338 110.138 108.800 -0.000 0.000 2.562 134 G HA2 -0.426 3.534 3.960 0.000 0.000 0.250 134 G HA3 -0.426 3.534 3.960 0.000 0.000 0.250 134 G C 0.608 175.509 174.900 0.003 0.000 1.269 134 G CA 0.551 45.650 45.100 -0.001 0.000 0.919 134 G HN 0.278 nan 8.290 nan 0.000 0.574 135 E N 1.264 121.463 120.200 -0.002 0.000 2.086 135 E HA -0.093 4.257 4.350 0.000 0.000 0.200 135 E C 0.437 177.040 176.600 0.005 0.000 1.012 135 E CA 2.759 59.158 56.400 -0.002 0.000 0.812 135 E CB -1.143 28.554 29.700 -0.004 0.000 0.743 135 E HN 0.365 nan 8.360 nan 0.000 0.453 136 P HA -0.050 nan 4.420 nan 0.000 0.221 136 P C 1.133 178.450 177.300 0.029 0.000 1.145 136 P CA 1.782 64.891 63.100 0.015 0.000 0.795 136 P CB -0.246 31.461 31.700 0.011 0.000 0.775 137 G N -0.731 108.091 108.800 0.037 0.000 2.598 137 G HA2 -0.119 3.841 3.960 0.000 0.000 0.215 137 G HA3 -0.119 3.841 3.960 0.000 0.000 0.215 137 G C 0.645 175.647 174.900 0.170 0.000 1.131 137 G CA -0.111 45.037 45.100 0.080 0.000 0.785 137 G HN 0.267 nan 8.290 nan 0.000 0.539 138 R N 1.378 121.916 120.500 0.063 0.000 2.442 138 R HA 0.339 4.679 4.340 0.000 0.000 0.291 138 R C -0.210 176.074 176.300 -0.026 0.000 1.069 138 R CA -0.067 56.005 56.100 -0.048 0.000 1.022 138 R CB 0.335 30.587 30.300 -0.081 0.000 0.976 138 R HN 0.545 nan 8.270 nan 0.000 0.443 139 H N -0.203 118.851 119.070 -0.027 0.000 2.961 139 H HA 0.522 5.078 4.556 0.000 0.000 0.371 139 H C -0.962 174.347 175.328 -0.032 0.000 1.190 139 H CA -1.160 54.868 56.048 -0.034 0.000 1.138 139 H CB 1.220 30.956 29.762 -0.043 0.000 1.816 139 H HN 0.636 nan 8.280 nan 0.000 0.551 140 A N 1.793 124.657 122.820 0.073 0.000 2.346 140 A HA 0.529 4.849 4.320 0.000 0.000 0.252 140 A C 0.299 177.947 177.584 0.107 0.000 1.089 140 A CA -0.275 51.786 52.037 0.039 0.000 0.797 140 A CB 0.348 19.360 19.000 0.020 0.000 1.047 140 A HN 0.814 nan 8.150 nan 0.000 0.494 141 R N -0.868 119.667 120.500 0.058 0.000 2.663 141 R HA 0.579 4.919 4.340 0.000 0.000 0.267 141 R C -1.491 174.812 176.300 0.005 0.000 1.038 141 R CA -0.167 55.968 56.100 0.058 0.000 0.886 141 R CB 1.911 32.276 30.300 0.107 0.000 1.249 141 R HN 1.148 nan 8.270 nan 0.000 0.463 142 A N 1.395 124.196 122.820 -0.031 0.000 2.386 142 A HA 0.870 5.190 4.320 0.000 0.000 0.311 142 A C -1.460 176.085 177.584 -0.064 0.000 1.068 142 A CA -0.422 51.592 52.037 -0.037 0.000 0.743 142 A CB 1.921 20.899 19.000 -0.037 0.000 1.258 142 A HN 0.714 nan 8.150 nan 0.000 0.429 143 A N 1.457 124.266 122.820 -0.018 0.000 2.357 143 A HA 0.706 5.026 4.320 0.000 0.000 0.295 143 A C -0.498 177.113 177.584 0.044 0.000 1.121 143 A CA -0.135 51.905 52.037 0.005 0.000 0.742 143 A CB 0.776 19.809 19.000 0.057 0.000 1.181 143 A HN 2.231 nan 8.150 nan 0.000 0.454 144 V N 0.093 120.050 119.914 0.071 0.000 3.007 144 V HA 1.016 5.136 4.120 0.000 0.000 0.311 144 V C 0.292 176.485 176.094 0.165 0.000 1.120 144 V CA -0.081 62.292 62.300 0.122 0.000 0.980 144 V CB 1.349 33.265 31.823 0.155 0.000 1.033 144 V HN 1.310 nan 8.190 nan 0.000 0.429 148 S N -1.333 114.369 115.700 0.004 0.000 2.645 148 S HA 0.710 5.180 4.470 0.000 0.000 0.268 148 S C -1.442 173.152 174.600 -0.011 0.000 1.110 148 S CA -0.577 57.622 58.200 -0.001 0.000 0.823 148 S CB 0.733 63.924 63.200 -0.014 0.000 1.091 148 S HN 0.861 nan 8.310 nan 0.000 0.466 149 L N 0.210 121.431 121.223 -0.003 0.000 2.359 149 L HA 0.659 4.999 4.340 0.000 0.000 0.256 149 L C -2.743 174.124 176.870 -0.005 0.000 1.026 149 L CA -2.632 52.206 54.840 -0.002 0.000 0.828 149 L CB 2.262 44.346 42.059 0.043 0.000 1.406 149 L HN 0.456 nan 8.230 nan 0.000 0.413 150 P HA 0.038 nan 4.420 nan 0.000 0.261 150 P C -0.433 176.932 177.300 0.109 0.000 1.173 150 P CA 0.394 63.455 63.100 -0.065 0.000 0.760 150 P CB -0.019 31.708 31.700 0.045 0.000 0.783 151 F N 0.415 120.368 119.950 0.005 0.000 3.006 151 F HA -0.284 4.243 4.527 0.000 0.000 0.289 151 F C 1.128 176.932 175.800 0.007 0.000 0.772 151 F CA 0.953 58.958 58.000 0.009 0.000 1.162 151 F CB -2.618 36.393 39.000 0.017 0.000 1.382 151 F HN 0.406 nan 8.300 nan 0.000 0.406 152 N N -0.819 117.941 118.700 0.100 0.000 2.741 152 N HA -0.181 4.559 4.740 0.000 0.000 0.250 152 N C 0.277 175.836 175.510 0.082 0.000 1.115 152 N CA 0.794 53.884 53.050 0.066 0.000 0.724 152 N CB -0.964 37.555 38.487 0.052 0.000 1.090 152 N HN 0.879 nan 8.380 nan 0.000 0.558 153 A N -0.464 122.426 122.820 0.116 0.000 2.540 153 A HA 0.317 4.637 4.320 0.000 0.000 0.239 153 A C 1.464 179.087 177.584 0.065 0.000 1.061 153 A CA 0.781 52.877 52.037 0.097 0.000 0.758 153 A CB 0.187 19.261 19.000 0.123 0.000 0.991 153 A HN 0.400 nan 8.150 nan 0.000 0.502 154 S N 0.184 115.911 115.700 0.045 0.000 2.461 154 S HA 0.150 4.620 4.470 0.000 0.000 0.228 154 S C 0.449 175.077 174.600 0.047 0.000 1.005 154 S CA 0.928 59.143 58.200 0.025 0.000 0.942 154 S CB -0.132 63.064 63.200 -0.006 0.000 0.776 154 S HN 0.606 nan 8.310 nan 0.000 0.514 155 V N 0.722 120.675 119.914 0.066 0.000 3.012 155 V HA 0.521 4.641 4.120 0.000 0.000 0.307 155 V C -0.827 175.336 176.094 0.115 0.000 1.166 155 V CA -0.945 61.408 62.300 0.090 0.000 0.974 155 V CB 2.402 34.258 31.823 0.056 0.000 1.040 155 V HN 0.164 nan 8.190 nan 0.000 0.428 156 E N 2.756 123.062 120.200 0.177 0.000 2.308 156 E HA 0.728 5.078 4.350 0.000 0.000 0.275 156 E C -2.026 174.716 176.600 0.236 0.000 0.890 156 E CA -0.600 55.932 56.400 0.220 0.000 0.754 156 E CB 2.310 32.171 29.700 0.268 0.000 1.207 156 E HN 0.688 nan 8.360 nan 0.000 0.426 157 I N 3.591 124.241 120.570 0.133 0.000 2.534 157 I HA 0.285 4.455 4.170 0.000 0.000 0.288 157 I C -0.821 175.324 176.117 0.047 0.000 1.077 157 I CA -0.970 60.333 61.300 0.005 0.000 1.051 157 I CB 1.802 39.763 38.000 -0.066 0.000 1.234 157 I HN 0.546 nan 8.210 nan 0.000 0.425 158 D N 5.407 125.825 120.400 0.030 0.000 2.442 158 D HA 0.865 5.505 4.640 0.000 0.000 0.254 158 D C -0.818 175.466 176.300 -0.027 0.000 1.069 158 D CA -0.730 53.310 54.000 0.066 0.000 1.017 158 D CB 2.110 43.017 40.800 0.179 0.000 1.172 158 D HN 0.664 nan 8.370 nan 0.000 0.561 159 A N -0.338 122.471 122.820 -0.019 0.000 2.594 159 A HA 0.652 4.972 4.320 0.000 0.000 0.295 159 A C -1.322 176.176 177.584 -0.144 0.000 1.071 159 A CA -0.872 51.109 52.037 -0.093 0.000 0.685 159 A CB 1.101 20.036 19.000 -0.107 0.000 1.285 159 A HN 0.534 nan 8.150 nan 0.000 0.405 160 I N 1.103 121.542 120.570 -0.218 0.000 2.465 160 I HA 0.573 4.743 4.170 0.000 0.000 0.291 160 I C -1.049 174.943 176.117 -0.208 0.000 1.014 160 I CA -0.978 60.108 61.300 -0.356 0.000 1.093 160 I CB 2.088 39.789 38.000 -0.498 0.000 1.267 160 I HN 0.320 nan 8.210 nan 0.000 0.431 161 V N 5.089 124.900 119.914 -0.171 0.000 2.577 161 V HA 0.290 4.410 4.120 0.000 0.000 0.303 161 V C -0.221 175.834 176.094 -0.065 0.000 1.042 161 V CA -0.716 61.526 62.300 -0.097 0.000 0.872 161 V CB 1.958 33.731 31.823 -0.084 0.000 0.998 161 V HN 0.745 nan 8.190 nan 0.000 0.423 162 E N 4.988 125.165 120.200 -0.038 0.000 2.289 162 E HA 0.606 4.956 4.350 0.000 0.000 0.278 162 E C -0.841 175.759 176.600 -0.001 0.000 1.032 162 E CA -0.387 56.006 56.400 -0.012 0.000 0.854 162 E CB 1.122 30.821 29.700 -0.001 0.000 1.046 162 E HN 0.739 nan 8.360 nan 0.000 0.409 163 I N 0.442 121.017 120.570 0.007 0.000 2.934 163 I HA 0.527 4.697 4.170 0.000 0.000 0.306 163 I C -0.249 175.880 176.117 0.021 0.000 1.110 163 I CA -1.149 60.157 61.300 0.010 0.000 1.019 163 I CB 1.948 39.943 38.000 -0.009 0.000 1.227 163 I HN 0.318 nan 8.210 nan 0.000 0.434 164 D N 0.000 120.417 120.400 0.028 0.000 6.856 164 D HA 0.000 4.640 4.640 0.000 0.000 0.175 164 D CA 0.000 54.010 54.000 0.017 0.000 0.868 164 D CB 0.000 40.817 40.800 0.028 0.000 0.688 164 D HN 0.000 nan 8.370 nan 0.000 0.683