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 1vk0_1_F DATA FIRST_RESID 1 DATA SEQUENCE SASFDGPKFK XTDGSYVQTK TIDVGSSTDI SPYLSLIRED SILNGNRAVI DATA SEQUENCE FDVYWDVGFX XXXXXTKTSG WSLSSVKLST RNLCLFLRLP KPFHDNLKDL DATA SEQUENCE YRFFASKFVT FVGVQIEEDL DLLRENHGLV IRNAINVGKL AAEARGTLVL DATA SEQUENCE EFLGTRELAH RVLWSDLGQL DSIEAKWEKA GPEEQLEAAA IEGWLIVNVW DATA SEQUENCE DQLSDE 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 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.584 174.600 -0.027 0.000 1.055 1 S CA 0.000 58.186 58.200 -0.023 0.000 1.107 1 S CB 0.000 63.192 63.200 -0.014 0.000 0.593 2 A N 2.012 124.758 122.820 -0.123 0.000 2.260 2 A HA 0.792 5.111 4.320 -0.000 0.000 0.312 2 A C 0.119 177.639 177.584 -0.107 0.000 1.321 2 A CA -0.198 51.659 52.037 -0.300 0.000 0.928 2 A CB -0.122 18.390 19.000 -0.812 0.000 1.158 2 A HN 1.224 nan 8.150 nan 0.000 0.542 3 S N 1.227 116.991 115.700 0.106 0.000 2.607 3 S HA 0.734 5.204 4.470 -0.000 0.000 0.273 3 S C -0.936 173.842 174.600 0.297 0.000 1.148 3 S CA -0.590 57.739 58.200 0.215 0.000 0.833 3 S CB 0.808 64.086 63.200 0.130 0.000 1.130 3 S HN 0.346 nan 8.310 nan 0.000 0.470 4 F N 2.733 122.761 119.950 0.131 0.000 2.567 4 F HA 0.290 4.816 4.527 -0.000 0.000 0.352 4 F C 0.840 176.679 175.800 0.064 0.000 1.229 4 F CA -0.984 57.089 58.000 0.121 0.000 1.228 4 F CB 0.381 39.448 39.000 0.113 0.000 1.568 4 F HN 0.754 nan 8.300 nan 0.000 0.634 5 D N -0.572 119.897 120.400 0.116 0.000 2.431 5 D HA 0.157 4.797 4.640 -0.000 0.000 0.213 5 D C 1.181 177.485 176.300 0.007 0.000 1.130 5 D CA -0.115 53.919 54.000 0.057 0.000 0.834 5 D CB -0.284 40.539 40.800 0.040 0.000 0.985 5 D HN 0.358 nan 8.370 nan 0.000 0.504 6 G N 1.295 110.094 108.800 -0.001 0.000 2.647 6 G HA2 0.316 4.275 3.960 -0.000 0.000 0.271 6 G HA3 0.316 4.275 3.960 -0.000 0.000 0.271 6 G C -2.104 172.765 174.900 -0.053 0.000 1.300 6 G CA -0.902 44.184 45.100 -0.024 0.000 0.997 6 G HN 0.051 nan 8.290 nan 0.000 0.533 7 P HA 0.096 nan 4.420 nan 0.000 0.266 7 P C -0.427 176.611 177.300 -0.436 0.000 1.193 7 P CA 0.390 63.287 63.100 -0.338 0.000 0.770 7 P CB 0.611 32.004 31.700 -0.512 0.000 0.836 8 K N 1.910 122.051 120.400 -0.432 0.000 2.138 8 K HA 0.533 4.853 4.320 -0.000 0.000 0.263 8 K C -0.576 175.750 176.600 -0.457 0.000 0.965 8 K CA -0.399 55.758 56.287 -0.217 0.000 0.868 8 K CB 0.733 33.223 32.500 -0.017 0.000 1.083 8 K HN 0.329 nan 8.250 nan 0.000 0.443 9 F N 1.381 121.392 119.950 0.101 0.000 2.551 9 F HA 0.383 4.910 4.527 -0.000 0.000 0.316 9 F C 0.470 176.164 175.800 -0.176 0.000 1.089 9 F CA -0.862 57.131 58.000 -0.011 0.000 0.915 9 F CB 1.628 40.605 39.000 -0.039 0.000 1.186 9 F HN 0.298 nan 8.300 nan 0.000 0.456 13 D N 2.001 122.383 120.400 -0.031 0.000 2.328 13 D HA 0.391 5.031 4.640 -0.000 0.000 0.221 13 D C 1.774 178.070 176.300 -0.005 0.000 1.072 13 D CA 0.834 54.881 54.000 0.078 0.000 0.850 13 D CB -0.224 40.736 40.800 0.266 0.000 0.922 13 D HN 0.954 nan 8.370 nan 0.000 0.516 14 G N 0.478 109.205 108.800 -0.122 0.000 2.241 14 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.244 14 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.244 14 G C 0.530 175.322 174.900 -0.180 0.000 0.998 14 G CA 0.407 45.427 45.100 -0.133 0.000 0.621 14 G HN 0.806 nan 8.290 nan 0.000 0.519 15 S N -0.160 115.451 115.700 -0.148 0.000 2.580 15 S HA 0.589 5.059 4.470 -0.000 0.000 0.266 15 S C -0.090 174.343 174.600 -0.278 0.000 1.354 15 S CA -0.037 58.119 58.200 -0.074 0.000 1.008 15 S CB 1.010 64.221 63.200 0.017 0.000 0.898 15 S HN 0.508 nan 8.310 nan 0.000 0.555 16 Y N -0.808 119.446 120.300 -0.076 0.000 2.487 16 Y HA 0.602 5.152 4.550 -0.000 0.000 0.337 16 Y C -0.082 175.793 175.900 -0.043 0.000 1.076 16 Y CA -1.064 56.994 58.100 -0.069 0.000 1.115 16 Y CB 1.863 40.301 38.460 -0.036 0.000 1.235 16 Y HN 0.510 nan 8.280 nan 0.000 0.468 17 V N 2.956 122.945 119.914 0.126 0.000 2.448 17 V HA 0.338 4.458 4.120 -0.000 0.000 0.295 17 V C -0.571 175.648 176.094 0.208 0.000 1.025 17 V CA -1.043 61.353 62.300 0.161 0.000 0.859 17 V CB 1.454 33.376 31.823 0.166 0.000 0.988 17 V HN 0.716 nan 8.190 nan 0.000 0.431 18 Q N 1.814 121.717 119.800 0.173 0.000 2.235 18 Q HA 0.580 4.920 4.340 -0.000 0.000 0.250 18 Q C -0.397 175.797 176.000 0.324 0.000 0.909 18 Q CA -0.154 55.763 55.803 0.190 0.000 0.910 18 Q CB 1.905 30.722 28.738 0.131 0.000 1.223 18 Q HN 0.756 nan 8.270 nan 0.000 0.432 19 T N 1.533 116.309 114.554 0.370 0.000 2.906 19 T HA 0.611 4.961 4.350 -0.000 0.000 0.295 19 T C -1.460 173.408 174.700 0.281 0.000 1.075 19 T CA -0.680 61.659 62.100 0.400 0.000 1.005 19 T CB 1.395 70.442 68.868 0.299 0.000 1.136 19 T HN 0.369 nan 8.240 nan 0.000 0.498 20 K N 1.151 121.609 120.400 0.097 0.000 2.561 20 K HA 0.544 4.864 4.320 -0.000 0.000 0.254 20 K C -1.584 174.922 176.600 -0.158 0.000 0.942 20 K CA -0.349 55.794 56.287 -0.240 0.000 0.818 20 K CB 1.690 33.644 32.500 -0.911 0.000 1.306 20 K HN 0.546 nan 8.250 nan 0.000 0.435 21 T N 4.893 119.357 114.554 -0.150 0.000 2.786 21 T HA 0.585 4.935 4.350 -0.000 0.000 0.283 21 T C -0.422 174.175 174.700 -0.172 0.000 0.992 21 T CA -0.492 61.562 62.100 -0.077 0.000 0.954 21 T CB 0.251 69.092 68.868 -0.044 0.000 0.934 21 T HN 0.435 nan 8.240 nan 0.000 0.440 22 I N 2.492 122.958 120.570 -0.172 0.000 2.436 22 I HA 0.286 4.456 4.170 -0.000 0.000 0.289 22 I C -0.268 175.779 176.117 -0.116 0.000 1.010 22 I CA -0.883 60.290 61.300 -0.212 0.000 1.098 22 I CB 1.844 39.645 38.000 -0.331 0.000 1.266 22 I HN 0.476 nan 8.210 nan 0.000 0.434 23 D N 6.589 126.933 120.400 -0.093 0.000 2.352 23 D HA 0.138 4.778 4.640 -0.000 0.000 0.245 23 D C -0.273 175.984 176.300 -0.071 0.000 1.224 23 D CA 0.062 54.025 54.000 -0.062 0.000 0.879 23 D CB 1.677 42.448 40.800 -0.047 0.000 1.057 23 D HN 0.087 nan 8.370 nan 0.000 0.491 24 V N 2.869 122.740 119.914 -0.072 0.000 2.455 24 V HA 0.361 4.481 4.120 -0.000 0.000 0.273 24 V C 1.190 177.258 176.094 -0.044 0.000 1.045 24 V CA -0.304 61.950 62.300 -0.076 0.000 0.976 24 V CB 1.281 33.041 31.823 -0.106 0.000 0.993 24 V HN 0.534 nan 8.190 nan 0.000 0.475 25 G N 3.018 111.789 108.800 -0.048 0.000 2.782 25 G HA2 0.347 4.306 3.960 -0.000 0.000 0.201 25 G HA3 0.347 4.306 3.960 -0.000 0.000 0.201 25 G C 1.063 175.917 174.900 -0.076 0.000 1.374 25 G CA 0.328 45.400 45.100 -0.047 0.000 1.039 25 G HN 0.740 nan 8.290 nan 0.000 0.576 26 S N -1.617 113.968 115.700 -0.192 0.000 2.515 26 S HA 0.073 4.543 4.470 -0.000 0.000 0.231 26 S C 1.447 175.941 174.600 -0.177 0.000 0.987 26 S CA 1.312 59.282 58.200 -0.382 0.000 0.936 26 S CB 0.302 62.988 63.200 -0.857 0.000 0.766 26 S HN 0.260 nan 8.310 nan 0.000 0.528 27 S N 0.421 116.054 115.700 -0.112 0.000 2.893 27 S HA 0.253 4.723 4.470 -0.000 0.000 0.258 27 S C -0.113 174.460 174.600 -0.046 0.000 1.034 27 S CA -0.423 57.737 58.200 -0.067 0.000 1.167 27 S CB 0.555 63.717 63.200 -0.064 0.000 1.137 27 S HN 0.518 nan 8.310 nan 0.000 0.650 28 T N 3.065 117.589 114.554 -0.050 0.000 2.888 28 T HA 0.089 4.439 4.350 -0.000 0.000 0.301 28 T C -0.401 174.282 174.700 -0.029 0.000 1.001 28 T CA 0.216 62.291 62.100 -0.041 0.000 1.147 28 T CB 0.477 69.310 68.868 -0.058 0.000 0.931 28 T HN 0.052 nan 8.240 nan 0.000 0.541 29 D N 2.715 123.111 120.400 -0.006 0.000 2.396 29 D HA 0.191 4.831 4.640 -0.000 0.000 0.225 29 D C 1.079 177.403 176.300 0.041 0.000 1.121 29 D CA -0.827 53.177 54.000 0.007 0.000 0.853 29 D CB 0.380 41.186 40.800 0.010 0.000 1.043 29 D HN 0.590 nan 8.370 nan 0.000 0.500 30 I N 0.726 121.304 120.570 0.013 0.000 3.860 30 I HA 0.109 4.279 4.170 -0.000 0.000 0.319 30 I C 1.767 177.911 176.117 0.046 0.000 1.279 30 I CA -0.341 60.986 61.300 0.044 0.000 1.220 30 I CB 0.252 38.210 38.000 -0.071 0.000 1.027 30 I HN 0.133 nan 8.210 nan 0.000 0.428 31 S N 2.516 118.216 115.700 -0.000 0.000 2.380 31 S HA -0.067 4.403 4.470 -0.000 0.000 0.229 31 S C -0.255 174.322 174.600 -0.039 0.000 1.043 31 S CA 2.193 60.377 58.200 -0.027 0.000 1.038 31 S CB -0.966 62.225 63.200 -0.014 0.000 0.872 31 S HN 0.397 nan 8.310 nan 0.000 0.456 32 P HA 0.006 nan 4.420 nan 0.000 0.221 32 P C 0.457 177.607 177.300 -0.250 0.000 1.150 32 P CA 0.935 63.926 63.100 -0.182 0.000 0.800 32 P CB -0.096 31.423 31.700 -0.302 0.000 0.787 33 Y N -0.821 119.449 120.300 -0.050 0.000 2.286 33 Y HA -0.029 4.521 4.550 -0.000 0.000 0.293 33 Y C 2.254 178.134 175.900 -0.033 0.000 1.124 33 Y CA 0.758 58.845 58.100 -0.022 0.000 1.178 33 Y CB -1.184 37.189 38.460 -0.145 0.000 1.010 33 Y HN -0.188 nan 8.280 nan 0.000 0.536 34 L N -1.104 120.084 121.223 -0.058 0.000 2.079 34 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 34 L C 2.344 179.142 176.870 -0.121 0.000 1.081 34 L CA 1.315 55.939 54.840 -0.360 0.000 0.752 34 L CB -0.620 41.086 42.059 -0.588 0.000 0.896 34 L HN 0.146 nan 8.230 nan 0.000 0.433 35 S N -0.010 115.684 115.700 -0.010 0.000 2.383 35 S HA -0.096 4.374 4.470 -0.000 0.000 0.227 35 S C 1.970 176.618 174.600 0.080 0.000 1.026 35 S CA 1.058 59.296 58.200 0.063 0.000 0.981 35 S CB -0.183 63.034 63.200 0.029 0.000 0.818 35 S HN 0.298 nan 8.310 nan 0.000 0.472 36 L N 0.936 122.205 121.223 0.078 0.000 2.093 36 L HA -0.057 4.283 4.340 -0.000 0.000 0.208 36 L C 2.135 179.046 176.870 0.068 0.000 1.085 36 L CA 0.683 55.575 54.840 0.086 0.000 0.755 36 L CB -0.407 41.767 42.059 0.190 0.000 0.904 36 L HN 0.299 nan 8.230 nan 0.000 0.435 37 I N -0.239 120.405 120.570 0.123 0.000 2.179 37 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 37 I C 2.725 178.935 176.117 0.155 0.000 1.088 37 I CA 1.352 62.725 61.300 0.123 0.000 1.357 37 I CB -1.014 37.090 38.000 0.173 0.000 1.051 37 I HN 0.373 nan 8.210 nan 0.000 0.409 38 R N 1.153 121.796 120.500 0.238 0.000 2.081 38 R HA -0.215 4.125 4.340 -0.000 0.000 0.235 38 R C 2.154 178.533 176.300 0.133 0.000 1.131 38 R CA 1.844 58.091 56.100 0.244 0.000 0.960 38 R CB -0.242 30.265 30.300 0.346 0.000 0.856 38 R HN 0.461 nan 8.270 nan 0.000 0.436 39 E N 0.226 120.488 120.200 0.103 0.000 2.077 39 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 39 E C 1.427 178.044 176.600 0.028 0.000 0.989 39 E CA 1.797 58.230 56.400 0.056 0.000 0.800 39 E CB -0.203 29.521 29.700 0.040 0.000 0.746 39 E HN 0.315 nan 8.360 nan 0.000 0.452 40 D N -0.214 120.196 120.400 0.016 0.000 2.144 40 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 40 D C 2.027 178.335 176.300 0.013 0.000 0.978 40 D CA 1.384 55.382 54.000 -0.004 0.000 0.833 40 D CB -0.186 40.586 40.800 -0.047 0.000 0.961 40 D HN 0.117 nan 8.370 nan 0.000 0.470 41 S N -0.948 114.768 115.700 0.026 0.000 2.356 41 S HA -0.112 4.358 4.470 -0.000 0.000 0.223 41 S C 2.091 176.698 174.600 0.012 0.000 1.032 41 S CA 1.079 59.289 58.200 0.016 0.000 1.005 41 S CB -0.401 62.798 63.200 -0.002 0.000 0.867 41 S HN 0.339 nan 8.310 nan 0.000 0.449 42 I N 1.142 121.719 120.570 0.012 0.000 2.179 42 I HA -0.172 3.998 4.170 -0.000 0.000 0.242 42 I C 2.186 178.299 176.117 -0.007 0.000 1.088 42 I CA 1.203 62.499 61.300 -0.007 0.000 1.357 42 I CB -0.345 37.640 38.000 -0.025 0.000 1.051 42 I HN 0.310 nan 8.210 nan 0.000 0.409 43 L N 0.013 121.235 121.223 -0.001 0.000 2.109 43 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 43 L C 1.433 178.309 176.870 0.009 0.000 1.086 43 L CA 1.683 56.523 54.840 -0.000 0.000 0.760 43 L CB -0.474 41.584 42.059 -0.001 0.000 0.910 43 L HN 0.309 nan 8.230 nan 0.000 0.437 44 N N -1.506 117.204 118.700 0.016 0.000 2.210 44 N HA 0.091 4.831 4.740 -0.000 0.000 0.203 44 N C 1.291 176.826 175.510 0.041 0.000 1.175 44 N CA 0.441 53.508 53.050 0.028 0.000 0.894 44 N CB 0.823 39.326 38.487 0.027 0.000 1.041 44 N HN 0.180 nan 8.380 nan 0.000 0.506 45 G N 0.020 108.844 108.800 0.040 0.000 3.441 45 G HA2 0.112 4.072 3.960 -0.000 0.000 0.263 45 G HA3 0.112 4.072 3.960 -0.000 0.000 0.263 45 G C -0.099 174.846 174.900 0.076 0.000 1.014 45 G CA -0.347 44.787 45.100 0.058 0.000 0.833 45 G HN 0.184 nan 8.290 nan 0.000 0.514 46 N N 0.092 118.829 118.700 0.062 0.000 2.741 46 N HA -0.211 4.529 4.740 -0.000 0.000 0.250 46 N C 0.851 176.417 175.510 0.093 0.000 1.115 46 N CA 0.544 53.642 53.050 0.080 0.000 0.724 46 N CB -0.674 37.878 38.487 0.107 0.000 1.090 46 N HN 0.450 nan 8.380 nan 0.000 0.558 47 R N -3.215 117.308 120.500 0.039 0.000 3.878 47 R HA -0.213 4.127 4.340 -0.000 0.000 0.330 47 R C -0.326 175.936 176.300 -0.063 0.000 1.186 47 R CA 0.899 56.997 56.100 -0.004 0.000 0.885 47 R CB -1.764 28.541 30.300 0.009 0.000 1.377 47 R HN 0.443 nan 8.270 nan 0.000 0.523 48 A N 0.349 123.131 122.820 -0.063 0.000 2.306 48 A HA 0.657 4.977 4.320 -0.000 0.000 0.314 48 A C 0.010 177.458 177.584 -0.227 0.000 1.164 48 A CA -0.389 51.498 52.037 -0.251 0.000 0.822 48 A CB 1.340 20.130 19.000 -0.349 0.000 1.130 48 A HN 0.029 nan 8.150 nan 0.000 0.496 49 V N 3.757 123.472 119.914 -0.332 0.000 2.443 49 V HA 0.306 4.426 4.120 -0.000 0.000 0.293 49 V C -0.707 175.406 176.094 0.031 0.000 1.021 49 V CA -0.312 61.899 62.300 -0.149 0.000 0.848 49 V CB 1.215 32.891 31.823 -0.245 0.000 0.998 49 V HN 0.769 nan 8.190 nan 0.000 0.424 50 I N 6.221 126.862 120.570 0.117 0.000 2.440 50 I HA 0.600 4.770 4.170 -0.000 0.000 0.294 50 I C -0.239 176.093 176.117 0.359 0.000 0.995 50 I CA 0.052 61.452 61.300 0.166 0.000 1.306 50 I CB 1.039 39.084 38.000 0.076 0.000 1.407 50 I HN 0.645 nan 8.210 nan 0.000 0.501 51 F N 3.618 123.662 119.950 0.156 0.000 2.662 51 F HA 0.813 5.340 4.527 -0.000 0.000 0.312 51 F C -1.412 174.459 175.800 0.119 0.000 1.113 51 F CA -0.847 57.277 58.000 0.207 0.000 0.951 51 F CB 1.749 40.974 39.000 0.374 0.000 1.344 51 F HN 0.341 nan 8.300 nan 0.000 0.462 52 D N 0.840 121.276 120.400 0.060 0.000 2.602 52 D HA 0.613 5.253 4.640 -0.000 0.000 0.236 52 D C -1.599 174.667 176.300 -0.056 0.000 1.209 52 D CA -0.230 53.652 54.000 -0.197 0.000 0.831 52 D CB 2.766 43.443 40.800 -0.206 0.000 1.478 52 D HN 0.888 nan 8.370 nan 0.000 0.438 53 V N -0.548 119.184 119.914 -0.303 0.000 2.962 53 V HA 0.823 4.943 4.120 -0.000 0.000 0.313 53 V C -1.577 174.144 176.094 -0.622 0.000 1.099 53 V CA -0.591 61.536 62.300 -0.289 0.000 0.971 53 V CB 1.652 33.344 31.823 -0.218 0.000 1.028 53 V HN 0.477 nan 8.190 nan 0.000 0.430 54 Y N 0.934 121.016 120.300 -0.363 0.000 2.477 54 Y HA 0.779 5.329 4.550 -0.000 0.000 0.347 54 Y C -0.864 174.781 175.900 -0.425 0.000 0.981 54 Y CA -0.982 56.991 58.100 -0.212 0.000 1.033 54 Y CB 1.920 40.370 38.460 -0.016 0.000 1.245 54 Y HN 0.795 nan 8.280 nan 0.000 0.455 55 W N 1.194 122.626 121.300 0.220 0.000 2.761 55 W HA 0.435 5.095 4.660 -0.000 0.000 0.340 55 W C -0.829 175.669 176.519 -0.035 0.000 1.072 55 W CA -0.614 56.808 57.345 0.128 0.000 1.215 55 W CB 1.472 31.043 29.460 0.185 0.000 1.420 55 W HN 0.371 nan 8.180 nan 0.000 0.519 56 D N 1.571 122.081 120.400 0.183 0.000 2.317 56 D HA 0.308 4.948 4.640 -0.000 0.000 0.234 56 D C -0.980 175.201 176.300 -0.199 0.000 1.112 56 D CA -0.284 53.712 54.000 -0.006 0.000 0.840 56 D CB 1.196 42.020 40.800 0.040 0.000 1.078 56 D HN 0.070 nan 8.370 nan 0.000 0.486 57 V N 4.025 123.649 119.914 -0.484 0.000 2.455 57 V HA 0.590 4.710 4.120 -0.000 0.000 0.273 57 V C 1.154 176.942 176.094 -0.511 0.000 1.045 57 V CA -0.346 61.431 62.300 -0.871 0.000 0.976 57 V CB 1.026 32.276 31.823 -0.956 0.000 0.993 57 V HN 0.659 nan 8.190 nan 0.000 0.475 58 G N 3.876 112.489 108.800 -0.311 0.000 2.388 58 G HA2 0.658 4.618 3.960 -0.000 0.000 0.330 58 G HA3 0.658 4.618 3.960 -0.000 0.000 0.330 58 G C -0.728 174.182 174.900 0.017 0.000 1.142 58 G CA -0.548 44.457 45.100 -0.158 0.000 0.908 58 G HN 0.465 nan 8.290 nan 0.000 0.473 67 K N 1.861 122.251 120.400 -0.018 0.000 2.209 67 K HA -0.047 4.273 4.320 -0.000 0.000 0.204 67 K C 2.190 178.815 176.600 0.043 0.000 1.048 67 K CA 1.955 58.254 56.287 0.021 0.000 0.940 67 K CB -0.474 32.039 32.500 0.022 0.000 0.729 67 K HN 0.902 nan 8.250 nan 0.000 0.451 68 T N -1.884 112.623 114.554 -0.079 0.000 3.088 68 T HA 0.052 4.401 4.350 -0.000 0.000 0.259 68 T C 1.941 176.590 174.700 -0.085 0.000 1.122 68 T CA 0.543 62.518 62.100 -0.208 0.000 1.095 68 T CB 0.028 68.572 68.868 -0.540 0.000 0.930 68 T HN -0.088 nan 8.240 nan 0.000 0.508 69 S N 1.578 117.257 115.700 -0.035 0.000 2.407 69 S HA -0.070 4.400 4.470 -0.000 0.000 0.235 69 S C 2.248 176.883 174.600 0.058 0.000 1.036 69 S CA 1.323 59.515 58.200 -0.015 0.000 1.013 69 S CB -0.955 62.239 63.200 -0.010 0.000 0.820 69 S HN 0.810 nan 8.310 nan 0.000 0.476 70 G N -0.515 108.378 108.800 0.155 0.000 2.534 70 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.217 70 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.217 70 G C -0.092 174.948 174.900 0.234 0.000 1.128 70 G CA -0.228 44.981 45.100 0.180 0.000 0.784 70 G HN 0.364 nan 8.290 nan 0.000 0.542 71 W N 1.829 123.108 121.300 -0.035 0.000 2.253 71 W HA 0.505 5.165 4.660 -0.000 0.000 0.322 71 W C 0.537 177.168 176.519 0.187 0.000 1.342 71 W CA -0.853 56.508 57.345 0.027 0.000 1.218 71 W CB 0.766 30.104 29.460 -0.204 0.000 1.205 71 W HN 0.079 nan 8.180 nan 0.000 0.551 72 S N 2.831 118.851 115.700 0.533 0.000 2.536 72 S HA 0.567 5.037 4.470 -0.000 0.000 0.287 72 S C -1.139 173.855 174.600 0.656 0.000 1.101 72 S CA -1.136 57.425 58.200 0.601 0.000 0.950 72 S CB 1.702 65.083 63.200 0.302 0.000 1.056 72 S HN 0.358 nan 8.310 nan 0.000 0.481 73 L N 3.537 125.095 121.223 0.559 0.000 2.562 73 L HA 0.311 4.651 4.340 -0.000 0.000 0.271 73 L C 1.155 178.021 176.870 -0.007 0.000 1.167 73 L CA 0.854 55.581 54.840 -0.187 0.000 0.917 73 L CB 0.273 42.127 42.059 -0.342 0.000 1.187 73 L HN 0.983 nan 8.230 nan 0.000 0.482 74 S N 0.977 116.647 115.700 -0.050 0.000 2.506 74 S HA 0.342 4.812 4.470 -0.000 0.000 0.219 74 S C 0.498 175.086 174.600 -0.020 0.000 1.031 74 S CA -0.006 58.213 58.200 0.032 0.000 0.911 74 S CB 0.153 63.393 63.200 0.067 0.000 0.812 74 S HN 0.568 nan 8.310 nan 0.000 0.497 75 S N 0.196 115.852 115.700 -0.073 0.000 2.550 75 S HA 0.685 5.155 4.470 -0.000 0.000 0.270 75 S C -1.403 173.102 174.600 -0.158 0.000 1.145 75 S CA -0.695 57.386 58.200 -0.200 0.000 0.852 75 S CB 2.227 65.194 63.200 -0.389 0.000 1.119 75 S HN 0.163 nan 8.310 nan 0.000 0.465 76 V N 2.194 121.916 119.914 -0.320 0.000 2.577 76 V HA 0.526 4.646 4.120 -0.000 0.000 0.303 76 V C -0.366 175.541 176.094 -0.311 0.000 1.042 76 V CA -0.727 61.498 62.300 -0.125 0.000 0.872 76 V CB 1.907 33.725 31.823 -0.009 0.000 0.998 76 V HN 0.797 nan 8.190 nan 0.000 0.423 77 K N 4.811 125.183 120.400 -0.047 0.000 2.159 77 K HA 0.770 5.090 4.320 -0.000 0.000 0.266 77 K C -1.580 175.164 176.600 0.241 0.000 0.975 77 K CA -0.599 55.720 56.287 0.054 0.000 0.865 77 K CB 1.234 33.922 32.500 0.314 0.000 1.087 77 K HN 0.624 nan 8.250 nan 0.000 0.446 78 L N 2.728 124.091 121.223 0.234 0.000 2.376 78 L HA 0.364 4.704 4.340 -0.000 0.000 0.275 78 L C -0.799 176.237 176.870 0.276 0.000 0.987 78 L CA -0.663 54.350 54.840 0.288 0.000 0.828 78 L CB 2.163 44.359 42.059 0.228 0.000 1.249 78 L HN 0.576 nan 8.230 nan 0.000 0.409 79 S N 0.797 116.654 115.700 0.262 0.000 2.513 79 S HA 0.786 5.256 4.470 -0.000 0.000 0.299 79 S C -0.071 174.628 174.600 0.165 0.000 1.087 79 S CA -0.645 57.688 58.200 0.221 0.000 1.012 79 S CB 2.164 65.498 63.200 0.224 0.000 1.044 79 S HN 0.725 nan 8.310 nan 0.000 0.485 80 T N -0.370 114.265 114.554 0.135 0.000 2.807 80 T HA 0.534 4.883 4.350 -0.000 0.000 0.277 80 T C 1.032 175.815 174.700 0.139 0.000 1.006 80 T CA -0.856 61.304 62.100 0.100 0.000 1.006 80 T CB 1.069 69.970 68.868 0.055 0.000 1.274 80 T HN 0.364 nan 8.240 nan 0.000 0.569 81 R N 0.574 121.154 120.500 0.134 0.000 2.112 81 R HA -0.115 4.225 4.340 -0.000 0.000 0.242 81 R C 1.941 178.368 176.300 0.212 0.000 1.137 81 R CA 2.364 58.585 56.100 0.201 0.000 0.944 81 R CB -0.586 29.807 30.300 0.154 0.000 0.857 81 R HN 0.654 nan 8.270 nan 0.000 0.435 82 N N -0.681 118.086 118.700 0.112 0.000 2.416 82 N HA 0.056 4.796 4.740 -0.000 0.000 0.177 82 N C -0.179 175.343 175.510 0.020 0.000 1.036 82 N CA 0.699 53.788 53.050 0.065 0.000 0.901 82 N CB 0.429 38.922 38.487 0.010 0.000 0.976 82 N HN 0.184 nan 8.380 nan 0.000 0.444 83 L N -0.401 120.817 121.223 -0.008 0.000 2.388 83 L HA 0.488 4.828 4.340 -0.000 0.000 0.264 83 L C -0.953 175.993 176.870 0.127 0.000 0.998 83 L CA -0.851 53.926 54.840 -0.105 0.000 0.817 83 L CB 2.969 44.717 42.059 -0.518 0.000 1.338 83 L HN -0.150 nan 8.230 nan 0.000 0.414 84 C N 3.579 123.064 119.300 0.308 0.000 2.432 84 C HA 0.663 5.123 4.460 -0.000 0.000 0.334 84 C C -0.920 174.389 174.990 0.531 0.000 1.155 84 C CA -0.502 58.748 59.018 0.386 0.000 1.335 84 C CB 0.836 28.782 27.740 0.344 0.000 1.964 84 C HN 0.678 nan 8.230 nan 0.000 0.444 85 L N 6.262 127.769 121.223 0.474 0.000 2.296 85 L HA 0.720 5.060 4.340 -0.000 0.000 0.286 85 L C -1.174 175.825 176.870 0.215 0.000 1.023 85 L CA -0.095 54.936 54.840 0.319 0.000 0.812 85 L CB 1.015 43.247 42.059 0.288 0.000 1.223 85 L HN 0.672 nan 8.230 nan 0.000 0.421 86 F N 6.017 125.967 119.950 -0.000 0.000 2.403 86 F HA 0.583 5.110 4.527 -0.000 0.000 0.355 86 F C -1.086 174.658 175.800 -0.093 0.000 1.119 86 F CA -0.573 57.415 58.000 -0.020 0.000 1.007 86 F CB 1.085 40.069 39.000 -0.027 0.000 1.194 86 F HN 0.328 nan 8.300 nan 0.000 0.443 87 L N 6.728 127.790 121.223 -0.267 0.000 2.272 87 L HA 0.557 4.897 4.340 -0.000 0.000 0.289 87 L C -0.198 176.564 176.870 -0.181 0.000 1.032 87 L CA -0.692 54.035 54.840 -0.188 0.000 0.810 87 L CB 1.291 43.225 42.059 -0.207 0.000 1.205 87 L HN 0.477 nan 8.230 nan 0.000 0.422 88 R N 4.506 124.973 120.500 -0.055 0.000 2.265 88 R HA 0.646 4.986 4.340 -0.000 0.000 0.319 88 R C -0.950 175.324 176.300 -0.043 0.000 1.006 88 R CA -0.606 55.481 56.100 -0.020 0.000 0.880 88 R CB 1.398 31.726 30.300 0.048 0.000 1.077 88 R HN 0.520 nan 8.270 nan 0.000 0.454 89 L N 4.423 125.630 121.223 -0.026 0.000 2.330 89 L HA 0.586 4.926 4.340 -0.000 0.000 0.271 89 L C -1.915 175.004 176.870 0.082 0.000 1.013 89 L CA -2.216 52.617 54.840 -0.012 0.000 0.816 89 L CB 1.772 43.815 42.059 -0.026 0.000 1.287 89 L HN 0.391 nan 8.230 nan 0.000 0.435 90 P HA 0.278 nan 4.420 nan 0.000 0.281 90 P C -1.571 175.894 177.300 0.276 0.000 1.281 90 P CA -0.710 62.496 63.100 0.177 0.000 0.811 90 P CB 1.402 33.215 31.700 0.188 0.000 1.154 91 K N 1.090 121.615 120.400 0.209 0.000 2.545 91 K HA 0.419 4.738 4.320 -0.000 0.000 0.252 91 K C -2.168 174.513 176.600 0.136 0.000 0.948 91 K CA -1.486 54.909 56.287 0.180 0.000 0.827 91 K CB 1.041 33.618 32.500 0.129 0.000 1.128 91 K HN 0.380 nan 8.250 nan 0.000 0.429 92 P HA 0.330 nan 4.420 nan 0.000 0.293 92 P C -0.563 176.877 177.300 0.232 0.000 1.304 92 P CA -0.565 62.587 63.100 0.087 0.000 0.767 92 P CB 0.394 32.078 31.700 -0.027 0.000 1.247 93 F N -0.344 119.605 119.950 -0.002 0.000 2.418 93 F HA 0.205 4.732 4.527 -0.000 0.000 0.341 93 F C 1.575 177.278 175.800 -0.161 0.000 1.120 93 F CA -0.180 57.830 58.000 0.017 0.000 1.232 93 F CB -0.140 38.907 39.000 0.078 0.000 1.175 93 F HN 0.202 nan 8.300 nan 0.000 0.569 94 H N 0.962 120.143 119.070 0.185 0.000 2.713 94 H HA 0.163 4.719 4.556 -0.000 0.000 0.340 94 H C 0.217 175.574 175.328 0.049 0.000 1.271 94 H CA -0.616 55.489 56.048 0.095 0.000 1.306 94 H CB 1.130 30.923 29.762 0.052 0.000 1.839 94 H HN 0.395 nan 8.280 nan 0.000 0.627 95 D N 0.221 120.704 120.400 0.138 0.000 2.310 95 D HA -0.142 4.498 4.640 -0.000 0.000 0.212 95 D C 1.579 177.893 176.300 0.023 0.000 0.965 95 D CA 0.535 54.563 54.000 0.046 0.000 0.879 95 D CB -0.125 40.696 40.800 0.034 0.000 0.921 95 D HN 0.505 nan 8.370 nan 0.000 0.510 96 N N 0.750 119.474 118.700 0.039 0.000 2.443 96 N HA -0.163 4.577 4.740 -0.000 0.000 0.184 96 N C 1.623 177.116 175.510 -0.028 0.000 1.037 96 N CA 0.441 53.491 53.050 0.000 0.000 0.896 96 N CB -0.687 37.795 38.487 -0.009 0.000 0.959 96 N HN 0.284 nan 8.380 nan 0.000 0.442 97 L N -0.095 121.102 121.223 -0.043 0.000 2.552 97 L HA 0.107 4.447 4.340 -0.000 0.000 0.227 97 L C 2.113 179.005 176.870 0.037 0.000 1.146 97 L CA 0.293 55.081 54.840 -0.086 0.000 0.858 97 L CB -0.142 41.720 42.059 -0.327 0.000 0.969 97 L HN 0.074 nan 8.230 nan 0.000 0.451 98 K N 0.099 120.483 120.400 -0.026 0.000 2.113 98 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 98 K C 1.464 178.108 176.600 0.075 0.000 1.047 98 K CA 1.515 57.778 56.287 -0.040 0.000 0.928 98 K CB -0.108 32.346 32.500 -0.075 0.000 0.716 98 K HN 0.317 nan 8.250 nan 0.000 0.446 99 D N 0.877 121.305 120.400 0.046 0.000 2.144 99 D HA -0.164 4.476 4.640 -0.000 0.000 0.199 99 D C 1.849 178.198 176.300 0.081 0.000 0.984 99 D CA 0.833 54.864 54.000 0.050 0.000 0.834 99 D CB -0.125 40.675 40.800 0.001 0.000 0.955 99 D HN 0.055 nan 8.370 nan 0.000 0.465 100 L N 0.092 121.359 121.223 0.072 0.000 2.046 100 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 100 L C 2.107 179.093 176.870 0.195 0.000 1.077 100 L CA 1.505 56.372 54.840 0.045 0.000 0.747 100 L CB -0.879 41.162 42.059 -0.031 0.000 0.896 100 L HN 0.051 nan 8.230 nan 0.000 0.432 101 Y N -0.328 120.018 120.300 0.077 0.000 2.165 101 Y HA -0.261 4.289 4.550 -0.000 0.000 0.286 101 Y C 2.717 178.667 175.900 0.083 0.000 1.155 101 Y CA 1.583 59.747 58.100 0.107 0.000 1.164 101 Y CB -0.240 38.269 38.460 0.081 0.000 0.978 101 Y HN 0.139 nan 8.280 nan 0.000 0.513 102 R N -1.062 119.577 120.500 0.232 0.000 2.092 102 R HA -0.163 4.177 4.340 -0.000 0.000 0.231 102 R C 2.118 178.483 176.300 0.108 0.000 1.119 102 R CA 1.564 57.740 56.100 0.128 0.000 0.970 102 R CB -0.608 29.744 30.300 0.088 0.000 0.864 102 R HN 0.319 nan 8.270 nan 0.000 0.440 103 F N 0.519 120.452 119.950 -0.029 0.000 2.146 103 F HA -0.114 4.413 4.527 -0.000 0.000 0.298 103 F C 1.698 177.461 175.800 -0.062 0.000 1.096 103 F CA 1.331 59.291 58.000 -0.065 0.000 1.275 103 F CB -0.257 38.654 39.000 -0.149 0.000 1.008 103 F HN -0.128 nan 8.300 nan 0.000 0.480 104 F N -0.200 119.641 119.950 -0.183 0.000 2.407 104 F HA -0.011 4.516 4.527 -0.000 0.000 0.299 104 F C 2.272 177.779 175.800 -0.490 0.000 1.097 104 F CA 0.470 58.038 58.000 -0.720 0.000 1.422 104 F CB -0.249 38.360 39.000 -0.652 0.000 1.067 104 F HN 0.061 nan 8.300 nan 0.000 0.539 105 A N -1.020 121.775 122.820 -0.043 0.000 2.251 105 A HA 0.044 4.364 4.320 -0.000 0.000 0.209 105 A C 1.185 178.748 177.584 -0.036 0.000 1.187 105 A CA 0.177 52.197 52.037 -0.029 0.000 0.823 105 A CB -0.464 18.538 19.000 0.004 0.000 0.846 105 A HN 0.151 nan 8.150 nan 0.000 0.486 106 S N -0.187 115.479 115.700 -0.058 0.000 2.576 106 S HA 0.217 4.687 4.470 -0.000 0.000 0.276 106 S C 0.731 175.289 174.600 -0.069 0.000 1.339 106 S CA -0.211 57.884 58.200 -0.176 0.000 1.039 106 S CB 0.499 63.499 63.200 -0.332 0.000 0.902 106 S HN 0.440 nan 8.310 nan 0.000 0.516 107 K N 3.302 123.649 120.400 -0.088 0.000 2.397 107 K HA 0.161 4.481 4.320 -0.000 0.000 0.202 107 K C 0.363 177.076 176.600 0.187 0.000 1.022 107 K CA -0.020 56.296 56.287 0.048 0.000 1.141 107 K CB 0.092 32.634 32.500 0.069 0.000 0.857 107 K HN 0.530 nan 8.250 nan 0.000 0.514 108 F N 1.003 120.915 119.950 -0.063 0.000 2.293 108 F HA -0.042 4.485 4.527 -0.000 0.000 0.297 108 F C 1.319 177.047 175.800 -0.119 0.000 1.089 108 F CA 0.098 58.054 58.000 -0.073 0.000 1.377 108 F CB -0.206 38.752 39.000 -0.070 0.000 1.051 108 F HN -0.216 nan 8.300 nan 0.000 0.511 109 V N -3.486 116.417 119.914 -0.017 0.000 3.040 109 V HA 0.640 4.759 4.120 -0.000 0.000 0.312 109 V C -0.243 175.654 176.094 -0.328 0.000 1.115 109 V CA -0.805 61.357 62.300 -0.230 0.000 0.998 109 V CB 1.441 32.989 31.823 -0.458 0.000 1.042 109 V HN -0.118 nan 8.190 nan 0.000 0.433 110 T N 3.005 117.356 114.554 -0.338 0.000 2.767 110 T HA 0.618 4.968 4.350 -0.000 0.000 0.288 110 T C -0.712 173.674 174.700 -0.524 0.000 0.963 110 T CA 0.247 62.152 62.100 -0.325 0.000 1.019 110 T CB 0.463 69.173 68.868 -0.263 0.000 0.923 110 T HN 0.471 nan 8.240 nan 0.000 0.468 111 F N 2.779 122.646 119.950 -0.139 0.000 2.413 111 F HA 0.395 4.921 4.527 -0.000 0.000 0.359 111 F C 0.249 176.122 175.800 0.122 0.000 1.122 111 F CA -0.719 57.266 58.000 -0.025 0.000 1.160 111 F CB 0.638 39.532 39.000 -0.177 0.000 1.146 111 F HN 0.178 nan 8.300 nan 0.000 0.514 112 V N 3.582 123.624 119.914 0.213 0.000 2.384 112 V HA 0.824 4.944 4.120 -0.000 0.000 0.287 112 V C 0.332 176.427 176.094 0.002 0.000 1.020 112 V CA -0.548 61.730 62.300 -0.037 0.000 0.850 112 V CB 1.103 32.684 31.823 -0.404 0.000 0.987 112 V HN 0.871 nan 8.190 nan 0.000 0.436 113 G N 3.019 111.731 108.800 -0.146 0.000 2.730 113 G HA2 0.714 4.674 3.960 -0.000 0.000 0.289 113 G HA3 0.714 4.674 3.960 -0.000 0.000 0.289 113 G C -1.627 173.120 174.900 -0.254 0.000 1.341 113 G CA -0.656 44.145 45.100 -0.497 0.000 0.932 113 G HN 0.492 nan 8.290 nan 0.000 0.481 114 V N 1.112 120.866 119.914 -0.267 0.000 2.540 114 V HA 0.393 4.512 4.120 -0.000 0.000 0.302 114 V C -0.443 175.561 176.094 -0.150 0.000 1.035 114 V CA -0.581 61.624 62.300 -0.159 0.000 0.873 114 V CB 1.479 33.226 31.823 -0.127 0.000 0.992 114 V HN 0.797 nan 8.190 nan 0.000 0.428 115 Q N 3.237 122.977 119.800 -0.100 0.000 2.447 115 Q HA -0.214 4.126 4.340 -0.000 0.000 0.348 115 Q C 0.415 176.377 176.000 -0.062 0.000 1.421 115 Q CA 1.175 56.938 55.803 -0.066 0.000 0.978 115 Q CB -1.163 27.546 28.738 -0.048 0.000 1.191 115 Q HN 0.999 nan 8.270 nan 0.000 0.371 116 I N -3.948 116.587 120.570 -0.058 0.000 4.025 116 I HA 0.155 4.325 4.170 -0.000 0.000 0.336 116 I C 1.642 177.767 176.117 0.014 0.000 1.390 116 I CA -0.006 61.278 61.300 -0.025 0.000 1.099 116 I CB 0.207 38.185 38.000 -0.037 0.000 1.049 116 I HN 0.169 nan 8.210 nan 0.000 0.394 117 E N 2.233 122.429 120.200 -0.007 0.000 2.031 117 E HA -0.229 4.121 4.350 -0.000 0.000 0.193 117 E C 1.749 178.329 176.600 -0.034 0.000 0.994 117 E CA 1.813 58.206 56.400 -0.012 0.000 0.800 117 E CB 0.130 29.821 29.700 -0.015 0.000 0.752 117 E HN 0.522 nan 8.360 nan 0.000 0.447 118 E N 0.861 121.027 120.200 -0.058 0.000 2.072 118 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 118 E C 1.893 178.425 176.600 -0.113 0.000 0.985 118 E CA 1.031 57.356 56.400 -0.125 0.000 0.801 118 E CB -0.309 29.286 29.700 -0.174 0.000 0.750 118 E HN 0.417 nan 8.360 nan 0.000 0.452 119 D N 1.111 121.516 120.400 0.009 0.000 2.133 119 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 119 D C 2.266 178.661 176.300 0.157 0.000 0.997 119 D CA 0.829 54.946 54.000 0.194 0.000 0.840 119 D CB -0.262 40.716 40.800 0.297 0.000 0.947 119 D HN 0.176 nan 8.370 nan 0.000 0.452 120 L N 0.905 122.171 121.223 0.072 0.000 2.083 120 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 120 L C 2.084 178.947 176.870 -0.012 0.000 1.083 120 L CA 0.963 55.818 54.840 0.025 0.000 0.752 120 L CB -0.327 41.736 42.059 0.007 0.000 0.899 120 L HN -0.107 nan 8.230 nan 0.000 0.433 121 D N 0.197 120.565 120.400 -0.052 0.000 2.117 121 D HA -0.131 4.509 4.640 -0.000 0.000 0.198 121 D C 2.416 178.646 176.300 -0.117 0.000 0.982 121 D CA 1.148 55.094 54.000 -0.090 0.000 0.828 121 D CB -0.163 40.559 40.800 -0.130 0.000 0.967 121 D HN 0.246 nan 8.370 nan 0.000 0.464 122 L N 0.307 121.419 121.223 -0.185 0.000 2.017 122 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 122 L C 2.616 179.499 176.870 0.022 0.000 1.073 122 L CA 0.718 55.382 54.840 -0.294 0.000 0.745 122 L CB -0.426 41.147 42.059 -0.811 0.000 0.894 122 L HN 0.028 nan 8.230 nan 0.000 0.432 123 L N -0.547 120.827 121.223 0.252 0.000 1.990 123 L HA -0.283 4.057 4.340 -0.000 0.000 0.213 123 L C 2.899 179.854 176.870 0.142 0.000 1.072 123 L CA 1.585 56.610 54.840 0.309 0.000 0.755 123 L CB -0.543 41.587 42.059 0.118 0.000 0.889 123 L HN 0.263 nan 8.230 nan 0.000 0.432 124 R N 0.118 120.644 120.500 0.043 0.000 2.081 124 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 124 R C 2.115 178.424 176.300 0.015 0.000 1.131 124 R CA 1.783 57.897 56.100 0.023 0.000 0.960 124 R CB -0.074 30.221 30.300 -0.010 0.000 0.856 124 R HN 0.431 nan 8.270 nan 0.000 0.436 125 E N -0.509 119.673 120.200 -0.030 0.000 2.076 125 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 125 E C 1.480 178.028 176.600 -0.086 0.000 0.979 125 E CA 0.938 57.300 56.400 -0.063 0.000 0.807 125 E CB 0.138 29.774 29.700 -0.106 0.000 0.761 125 E HN 0.370 nan 8.360 nan 0.000 0.454 126 N N -0.555 118.067 118.700 -0.130 0.000 2.409 126 N HA -0.014 4.726 4.740 -0.000 0.000 0.174 126 N C 1.006 176.261 175.510 -0.426 0.000 1.037 126 N CA 0.836 53.719 53.050 -0.279 0.000 0.898 126 N CB 0.329 38.610 38.487 -0.344 0.000 1.010 126 N HN 0.199 nan 8.380 nan 0.000 0.445 127 H N -1.556 117.556 119.070 0.070 0.000 3.170 127 H HA 0.307 4.863 4.556 -0.000 0.000 0.264 127 H C 0.803 176.269 175.328 0.230 0.000 1.113 127 H CA 0.552 56.665 56.048 0.109 0.000 1.194 127 H CB 0.682 30.519 29.762 0.125 0.000 1.553 127 H HN 0.154 nan 8.280 nan 0.000 0.538 128 G N 1.934 110.873 108.800 0.232 0.000 2.225 128 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.267 128 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.267 128 G C 0.171 175.265 174.900 0.323 0.000 1.024 128 G CA 0.523 45.767 45.100 0.240 0.000 0.784 128 G HN 0.370 nan 8.290 nan 0.000 0.507 129 L N 0.544 121.860 121.223 0.155 0.000 2.276 129 L HA 0.655 4.995 4.340 -0.000 0.000 0.286 129 L C 0.009 176.809 176.870 -0.118 0.000 1.061 129 L CA -0.804 53.940 54.840 -0.160 0.000 0.807 129 L CB 1.333 43.114 42.059 -0.463 0.000 1.177 129 L HN -0.038 nan 8.230 nan 0.000 0.429 130 V N 6.671 126.523 119.914 -0.103 0.000 2.487 130 V HA 0.380 4.499 4.120 -0.000 0.000 0.298 130 V C 0.063 176.049 176.094 -0.180 0.000 1.028 130 V CA -0.454 61.787 62.300 -0.099 0.000 0.860 130 V CB 1.829 33.643 31.823 -0.015 0.000 0.991 130 V HN 0.543 nan 8.190 nan 0.000 0.427 131 I N 5.516 125.943 120.570 -0.238 0.000 2.307 131 I HA 0.392 4.562 4.170 -0.000 0.000 0.287 131 I C 1.402 177.455 176.117 -0.108 0.000 1.054 131 I CA -0.360 60.772 61.300 -0.280 0.000 1.218 131 I CB 0.924 38.641 38.000 -0.472 0.000 1.398 131 I HN 0.628 nan 8.210 nan 0.000 0.475 132 R N 3.311 123.783 120.500 -0.048 0.000 2.148 132 R HA -0.064 4.276 4.340 -0.000 0.000 0.227 132 R C 0.785 177.105 176.300 0.033 0.000 1.103 132 R CA 0.931 57.031 56.100 -0.001 0.000 0.983 132 R CB -0.048 30.256 30.300 0.008 0.000 0.874 132 R HN 0.601 nan 8.270 nan 0.000 0.451 133 N N 0.247 118.994 118.700 0.077 0.000 2.790 133 N HA 0.264 5.004 4.740 -0.000 0.000 0.256 133 N C -1.688 173.907 175.510 0.142 0.000 1.409 133 N CA -0.206 52.904 53.050 0.100 0.000 0.799 133 N CB 1.047 39.592 38.487 0.096 0.000 1.170 133 N HN 0.041 nan 8.380 nan 0.000 0.507 134 A N 2.510 125.392 122.820 0.104 0.000 2.354 134 A HA 0.748 5.068 4.320 -0.000 0.000 0.321 134 A C -0.958 176.694 177.584 0.113 0.000 1.125 134 A CA -0.699 51.423 52.037 0.141 0.000 0.799 134 A CB 1.318 20.382 19.000 0.105 0.000 1.293 134 A HN 0.585 nan 8.150 nan 0.000 0.452 135 I N 1.084 121.727 120.570 0.123 0.000 2.607 135 I HA 0.339 4.509 4.170 -0.000 0.000 0.290 135 I C -1.381 174.784 176.117 0.080 0.000 1.129 135 I CA -0.705 60.650 61.300 0.091 0.000 1.042 135 I CB 2.014 40.072 38.000 0.097 0.000 1.242 135 I HN 0.666 nan 8.210 nan 0.000 0.421 136 N N 6.016 124.750 118.700 0.057 0.000 2.469 136 N HA 0.136 4.876 4.740 -0.000 0.000 0.239 136 N C 0.410 175.928 175.510 0.013 0.000 1.053 136 N CA 0.028 53.086 53.050 0.014 0.000 0.937 136 N CB 1.473 39.959 38.487 -0.002 0.000 1.163 136 N HN 0.551 nan 8.380 nan 0.000 0.509 137 V N 3.686 123.609 119.914 0.014 0.000 2.809 137 V HA 0.019 4.139 4.120 -0.000 0.000 0.256 137 V C 1.845 177.944 176.094 0.009 0.000 1.080 137 V CA 2.016 64.355 62.300 0.065 0.000 1.102 137 V CB -0.673 31.221 31.823 0.118 0.000 0.705 137 V HN 0.776 nan 8.190 nan 0.000 0.475 138 G N -0.623 108.146 108.800 -0.052 0.000 2.422 138 G HA2 -0.311 3.648 3.960 -0.000 0.000 0.218 138 G HA3 -0.311 3.648 3.960 -0.000 0.000 0.218 138 G C 1.607 176.429 174.900 -0.130 0.000 1.146 138 G CA 1.040 46.078 45.100 -0.104 0.000 0.769 138 G HN 0.511 nan 8.290 nan 0.000 0.547 139 K N -0.425 119.906 120.400 -0.115 0.000 2.057 139 K HA 0.012 4.332 4.320 -0.000 0.000 0.206 139 K C 2.380 178.945 176.600 -0.059 0.000 1.050 139 K CA 1.047 57.266 56.287 -0.114 0.000 0.935 139 K CB -0.225 32.227 32.500 -0.080 0.000 0.715 139 K HN 0.273 nan 8.250 nan 0.000 0.439 140 L N 0.561 121.776 121.223 -0.013 0.000 2.056 140 L HA -0.023 4.317 4.340 -0.000 0.000 0.207 140 L C 2.085 178.943 176.870 -0.021 0.000 1.078 140 L CA 1.896 56.740 54.840 0.007 0.000 0.749 140 L CB -0.551 41.550 42.059 0.069 0.000 0.901 140 L HN 0.162 nan 8.230 nan 0.000 0.433 141 A N -0.104 122.700 122.820 -0.027 0.000 1.877 141 A HA -0.116 4.203 4.320 -0.000 0.000 0.216 141 A C 2.488 180.042 177.584 -0.050 0.000 1.186 141 A CA 1.916 53.928 52.037 -0.042 0.000 0.620 141 A CB -1.309 17.661 19.000 -0.050 0.000 0.822 141 A HN 0.591 nan 8.150 nan 0.000 0.443 142 A N -0.466 122.311 122.820 -0.072 0.000 1.908 142 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 142 A C 2.055 179.615 177.584 -0.039 0.000 1.181 142 A CA 1.996 53.993 52.037 -0.068 0.000 0.627 142 A CB -0.549 18.379 19.000 -0.120 0.000 0.818 142 A HN 0.691 nan 8.150 nan 0.000 0.445 143 E N -0.530 119.647 120.200 -0.038 0.000 2.107 143 E HA 0.003 4.353 4.350 -0.000 0.000 0.191 143 E C 2.072 178.659 176.600 -0.022 0.000 0.982 143 E CA 0.796 57.181 56.400 -0.024 0.000 0.809 143 E CB -0.208 29.480 29.700 -0.020 0.000 0.756 143 E HN 0.540 nan 8.360 nan 0.000 0.459 144 A N 1.083 123.885 122.820 -0.029 0.000 1.897 144 A HA -0.072 4.248 4.320 -0.000 0.000 0.215 144 A C 2.042 179.612 177.584 -0.024 0.000 1.181 144 A CA 0.875 52.891 52.037 -0.034 0.000 0.620 144 A CB -0.171 18.797 19.000 -0.053 0.000 0.821 144 A HN 0.074 nan 8.150 nan 0.000 0.443 145 R N -0.842 119.648 120.500 -0.018 0.000 2.310 145 R HA 0.102 4.442 4.340 -0.000 0.000 0.202 145 R C 1.191 177.495 176.300 0.006 0.000 0.933 145 R CA 0.626 56.725 56.100 -0.002 0.000 1.054 145 R CB -0.768 29.536 30.300 0.007 0.000 0.985 145 R HN 0.702 nan 8.270 nan 0.000 0.489 146 G N 1.903 110.704 108.800 0.002 0.000 2.341 146 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.292 146 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.292 146 G C -0.217 174.695 174.900 0.021 0.000 1.021 146 G CA 1.040 46.146 45.100 0.010 0.000 0.905 146 G HN 0.252 nan 8.290 nan 0.000 0.508 147 T N 0.526 115.091 114.554 0.019 0.000 3.064 147 T HA 0.429 4.779 4.350 -0.000 0.000 0.367 147 T C 1.778 176.495 174.700 0.028 0.000 1.202 147 T CA -0.525 61.595 62.100 0.034 0.000 1.133 147 T CB 1.018 69.911 68.868 0.042 0.000 1.074 147 T HN 0.178 nan 8.240 nan 0.000 0.519 148 L N 2.163 123.418 121.223 0.053 0.000 2.043 148 L HA -0.091 4.248 4.340 -0.000 0.000 0.212 148 L C 2.641 179.580 176.870 0.116 0.000 1.075 148 L CA 1.095 55.984 54.840 0.081 0.000 0.752 148 L CB -0.475 41.664 42.059 0.133 0.000 0.891 148 L HN 0.434 nan 8.230 nan 0.000 0.432 149 V N 0.374 120.379 119.914 0.153 0.000 2.867 149 V HA -0.203 3.917 4.120 -0.000 0.000 0.260 149 V C 2.209 178.349 176.094 0.077 0.000 1.099 149 V CA 1.277 63.713 62.300 0.228 0.000 1.122 149 V CB -0.189 31.734 31.823 0.166 0.000 0.708 149 V HN 0.349 nan 8.190 nan 0.000 0.490 150 L N -0.182 121.022 121.223 -0.032 0.000 2.265 150 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 150 L C 2.419 179.168 176.870 -0.201 0.000 1.117 150 L CA 1.896 56.683 54.840 -0.089 0.000 0.782 150 L CB -0.662 41.348 42.059 -0.082 0.000 0.914 150 L HN 0.455 nan 8.230 nan 0.000 0.441 151 E N 0.677 120.631 120.200 -0.410 0.000 2.265 151 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 151 E C 0.874 176.998 176.600 -0.794 0.000 0.996 151 E CA 1.047 57.015 56.400 -0.720 0.000 0.832 151 E CB 0.159 29.165 29.700 -1.156 0.000 0.756 151 E HN 0.483 nan 8.360 nan 0.000 0.491 152 F N 0.355 120.296 119.950 -0.015 0.000 2.708 152 F HA 0.339 4.866 4.527 0.000 0.000 0.300 152 F C -0.128 175.658 175.800 -0.022 0.000 1.118 152 F CA -0.284 57.706 58.000 -0.017 0.000 1.307 152 F CB 0.372 39.364 39.000 -0.012 0.000 0.986 152 F HN -0.145 nan 8.300 nan 0.000 0.522 153 L N -0.228 121.015 121.223 0.034 0.000 2.331 153 L HA 0.710 5.049 4.340 -0.000 0.000 0.275 153 L C 0.997 177.858 176.870 -0.016 0.000 1.022 153 L CA -0.989 53.859 54.840 0.014 0.000 0.812 153 L CB 1.345 43.394 42.059 -0.017 0.000 1.257 153 L HN 0.183 nan 8.230 nan 0.000 0.435 154 G N 0.298 109.087 108.800 -0.018 0.000 2.621 154 G HA2 0.235 4.195 3.960 -0.000 0.000 0.271 154 G HA3 0.235 4.195 3.960 -0.000 0.000 0.271 154 G C 0.797 175.666 174.900 -0.052 0.000 1.236 154 G CA -0.111 44.965 45.100 -0.040 0.000 0.958 154 G HN 0.690 nan 8.290 nan 0.000 0.512 155 T N 0.050 114.567 114.554 -0.062 0.000 2.652 155 T HA -0.177 4.172 4.350 -0.000 0.000 0.267 155 T C 2.455 177.129 174.700 -0.044 0.000 1.039 155 T CA 1.270 63.336 62.100 -0.057 0.000 1.153 155 T CB -0.197 68.638 68.868 -0.056 0.000 0.863 155 T HN 0.414 nan 8.240 nan 0.000 0.428 156 R N 1.319 121.795 120.500 -0.041 0.000 2.080 156 R HA -0.117 4.222 4.340 -0.000 0.000 0.236 156 R C 2.310 178.594 176.300 -0.026 0.000 1.137 156 R CA 2.042 58.125 56.100 -0.027 0.000 0.943 156 R CB -0.708 29.570 30.300 -0.035 0.000 0.846 156 R HN 0.360 nan 8.270 nan 0.000 0.431 157 E N 0.491 120.668 120.200 -0.038 0.000 2.106 157 E HA -0.135 4.214 4.350 -0.000 0.000 0.192 157 E C 1.970 178.542 176.600 -0.047 0.000 0.984 157 E CA 0.895 57.278 56.400 -0.028 0.000 0.806 157 E CB -0.416 29.266 29.700 -0.030 0.000 0.750 157 E HN 0.255 nan 8.360 nan 0.000 0.458 158 L N 0.161 121.344 121.223 -0.065 0.000 2.046 158 L HA -0.068 4.271 4.340 -0.000 0.000 0.208 158 L C 2.138 178.926 176.870 -0.137 0.000 1.077 158 L CA 2.249 57.030 54.840 -0.098 0.000 0.747 158 L CB -0.927 41.083 42.059 -0.081 0.000 0.896 158 L HN 0.160 nan 8.230 nan 0.000 0.432 159 A N -1.318 121.442 122.820 -0.100 0.000 1.933 159 A HA -0.313 4.007 4.320 -0.000 0.000 0.218 159 A C 2.269 179.744 177.584 -0.181 0.000 1.175 159 A CA 1.839 53.807 52.037 -0.115 0.000 0.628 159 A CB -1.092 17.873 19.000 -0.058 0.000 0.814 159 A HN 0.766 nan 8.150 nan 0.000 0.444 160 H N -0.433 118.478 119.070 -0.265 0.000 2.321 160 H HA -0.023 4.532 4.556 -0.000 0.000 0.300 160 H C 2.035 176.847 175.328 -0.860 0.000 1.087 160 H CA 1.907 57.720 56.048 -0.391 0.000 1.319 160 H CB 0.022 29.619 29.762 -0.274 0.000 1.379 160 H HN 0.252 nan 8.280 nan 0.000 0.501 161 R N -0.030 119.927 120.500 -0.904 0.000 2.240 161 R HA 0.037 4.377 4.340 -0.000 0.000 0.203 161 R C 2.066 177.841 176.300 -0.875 0.000 1.011 161 R CA 0.779 56.155 56.100 -1.208 0.000 1.007 161 R CB 0.006 30.010 30.300 -0.493 0.000 0.911 161 R HN 0.329 nan 8.270 nan 0.000 0.468 162 V N 0.466 120.044 119.914 -0.561 0.000 2.575 162 V HA -0.023 4.097 4.120 -0.000 0.000 0.242 162 V C 1.981 177.952 176.094 -0.206 0.000 1.045 162 V CA 1.188 63.324 62.300 -0.274 0.000 1.065 162 V CB -0.046 31.679 31.823 -0.163 0.000 0.717 162 V HN 0.132 nan 8.190 nan 0.000 0.467 163 L N -2.930 118.120 121.223 -0.288 0.000 2.672 163 L HA 0.234 4.574 4.340 -0.000 0.000 0.236 163 L C 0.569 177.492 176.870 0.088 0.000 1.092 163 L CA -0.037 54.763 54.840 -0.066 0.000 0.887 163 L CB -0.067 41.933 42.059 -0.098 0.000 1.168 163 L HN 0.372 nan 8.230 nan 0.000 0.502 164 W N 1.426 122.652 121.300 -0.125 0.000 5.950 164 W HA -0.253 4.407 4.660 -0.000 0.000 0.383 164 W C 1.064 177.590 176.519 0.011 0.000 1.418 164 W CA 0.438 57.713 57.345 -0.116 0.000 0.994 164 W CB -2.438 26.942 29.460 -0.134 0.000 2.552 164 W HN 0.282 nan 8.180 nan 0.000 1.551 165 S N -1.605 114.195 115.700 0.167 0.000 2.713 165 S HA 0.490 4.960 4.470 -0.000 0.000 0.277 165 S C -0.062 174.649 174.600 0.185 0.000 1.168 165 S CA -0.645 57.659 58.200 0.173 0.000 0.994 165 S CB 1.796 65.092 63.200 0.161 0.000 1.054 165 S HN 0.108 nan 8.310 nan 0.000 0.555 166 D N -0.564 119.936 120.400 0.166 0.000 2.348 166 D HA 0.309 4.949 4.640 -0.000 0.000 0.253 166 D C -0.010 176.368 176.300 0.130 0.000 1.161 166 D CA -0.123 53.959 54.000 0.137 0.000 0.876 166 D CB 0.251 41.114 40.800 0.106 0.000 1.160 166 D HN 0.515 nan 8.370 nan 0.000 0.459 167 L N 3.242 124.528 121.223 0.105 0.000 3.069 167 L HA 0.319 4.659 4.340 -0.000 0.000 0.271 167 L C 2.117 179.018 176.870 0.051 0.000 1.201 167 L CA -0.256 54.632 54.840 0.080 0.000 1.015 167 L CB 0.653 42.749 42.059 0.062 0.000 1.371 167 L HN 0.635 nan 8.230 nan 0.000 0.574 168 G N 0.250 109.080 108.800 0.050 0.000 2.440 168 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.218 168 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.218 168 G C 1.383 176.302 174.900 0.032 0.000 1.154 168 G CA 0.900 46.022 45.100 0.036 0.000 0.767 168 G HN 0.300 nan 8.290 nan 0.000 0.552 169 Q N -0.018 119.802 119.800 0.033 0.000 2.050 169 Q HA -0.038 4.302 4.340 -0.000 0.000 0.202 169 Q C 2.379 178.397 176.000 0.029 0.000 0.980 169 Q CA 1.375 57.193 55.803 0.025 0.000 0.840 169 Q CB -0.667 28.079 28.738 0.013 0.000 0.898 169 Q HN 0.370 nan 8.270 nan 0.000 0.424 170 L N 0.700 121.945 121.223 0.036 0.000 2.012 170 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 170 L C 1.487 178.384 176.870 0.045 0.000 1.073 170 L CA 2.278 57.143 54.840 0.042 0.000 0.748 170 L CB -0.820 41.269 42.059 0.049 0.000 0.891 170 L HN 0.224 nan 8.230 nan 0.000 0.431 171 D N -0.797 119.622 120.400 0.032 0.000 2.149 171 D HA -0.168 4.472 4.640 -0.000 0.000 0.198 171 D C 2.397 178.723 176.300 0.042 0.000 0.990 171 D CA 1.616 55.631 54.000 0.025 0.000 0.839 171 D CB -0.229 40.576 40.800 0.008 0.000 0.948 171 D HN 0.594 nan 8.370 nan 0.000 0.460 172 S N 0.063 115.789 115.700 0.042 0.000 2.406 172 S HA -0.045 4.425 4.470 -0.000 0.000 0.228 172 S C 2.225 176.864 174.600 0.065 0.000 1.020 172 S CA 0.313 58.540 58.200 0.044 0.000 0.965 172 S CB -0.483 62.737 63.200 0.033 0.000 0.798 172 S HN 0.258 nan 8.310 nan 0.000 0.488 173 I N 1.660 122.278 120.570 0.080 0.000 2.252 173 I HA -0.102 4.068 4.170 -0.000 0.000 0.245 173 I C 2.826 179.084 176.117 0.234 0.000 1.102 173 I CA 1.451 62.826 61.300 0.125 0.000 1.385 173 I CB -0.404 37.672 38.000 0.125 0.000 1.064 173 I HN 0.352 nan 8.210 nan 0.000 0.414 174 E N 1.122 121.441 120.200 0.199 0.000 2.076 174 E HA -0.100 4.249 4.350 -0.000 0.000 0.190 174 E C 2.367 179.071 176.600 0.174 0.000 0.979 174 E CA 0.954 57.482 56.400 0.214 0.000 0.807 174 E CB -0.137 29.578 29.700 0.024 0.000 0.761 174 E HN 0.439 nan 8.360 nan 0.000 0.454 175 A N 1.861 124.745 122.820 0.105 0.000 2.042 175 A HA -0.235 4.085 4.320 -0.000 0.000 0.222 175 A C 1.537 179.186 177.584 0.108 0.000 1.167 175 A CA 1.929 54.016 52.037 0.082 0.000 0.649 175 A CB -0.360 18.672 19.000 0.053 0.000 0.809 175 A HN 0.163 nan 8.150 nan 0.000 0.457 176 K N -2.063 118.422 120.400 0.143 0.000 2.934 176 K HA 0.161 4.481 4.320 -0.000 0.000 0.210 176 K C 0.653 177.344 176.600 0.152 0.000 1.122 176 K CA -0.505 55.852 56.287 0.117 0.000 1.033 176 K CB -0.631 31.904 32.500 0.059 0.000 0.779 176 K HN 0.439 nan 8.250 nan 0.000 0.459 177 W N 3.028 124.327 121.300 -0.000 0.000 2.321 177 W HA -0.267 4.393 4.660 -0.000 0.000 0.306 177 W C 1.300 177.817 176.519 -0.003 0.000 1.217 177 W CA 2.537 59.881 57.345 -0.001 0.000 1.257 177 W CB 0.348 29.814 29.460 0.010 0.000 1.145 177 W HN 0.569 nan 8.180 nan 0.000 0.509 178 E N 1.014 121.280 120.200 0.110 0.000 2.204 178 E HA -0.227 4.123 4.350 -0.000 0.000 0.195 178 E C 1.607 178.154 176.600 -0.089 0.000 0.990 178 E CA 1.484 57.880 56.400 -0.005 0.000 0.821 178 E CB -0.743 28.995 29.700 0.063 0.000 0.750 178 E HN 0.327 nan 8.360 nan 0.000 0.477 179 K N 0.667 121.025 120.400 -0.069 0.000 2.186 179 K HA 0.207 4.527 4.320 -0.000 0.000 0.202 179 K C 0.996 177.512 176.600 -0.142 0.000 1.052 179 K CA 0.521 56.759 56.287 -0.081 0.000 0.965 179 K CB 0.080 32.557 32.500 -0.037 0.000 0.746 179 K HN 0.139 nan 8.250 nan 0.000 0.457 180 A N 2.056 124.751 122.820 -0.209 0.000 2.546 180 A HA 0.240 4.560 4.320 -0.000 0.000 0.243 180 A C 0.693 178.094 177.584 -0.305 0.000 1.063 180 A CA 0.300 52.179 52.037 -0.262 0.000 0.757 180 A CB -0.108 18.678 19.000 -0.357 0.000 0.991 180 A HN 0.307 nan 8.150 nan 0.000 0.503 181 G N 2.485 111.159 108.800 -0.210 0.000 2.667 181 G HA2 0.383 4.342 3.960 -0.000 0.000 0.250 181 G HA3 0.383 4.342 3.960 -0.000 0.000 0.250 181 G C -1.361 173.397 174.900 -0.237 0.000 1.212 181 G CA -0.701 44.285 45.100 -0.189 0.000 0.874 181 G HN 0.487 nan 8.290 nan 0.000 0.561 182 P HA -0.091 nan 4.420 nan 0.000 0.216 182 P C 1.504 178.701 177.300 -0.173 0.000 1.150 182 P CA 1.251 64.225 63.100 -0.210 0.000 0.843 182 P CB 0.307 31.912 31.700 -0.158 0.000 0.787 183 E N -0.473 119.669 120.200 -0.096 0.000 2.072 183 E HA -0.169 4.181 4.350 -0.000 0.000 0.190 183 E C 1.892 178.482 176.600 -0.017 0.000 0.982 183 E CA 0.816 57.218 56.400 0.004 0.000 0.803 183 E CB -0.128 29.610 29.700 0.063 0.000 0.755 183 E HN 0.338 nan 8.360 nan 0.000 0.453 184 E N 0.305 120.453 120.200 -0.087 0.000 2.150 184 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 184 E C 2.135 178.624 176.600 -0.186 0.000 0.985 184 E CA 0.743 57.070 56.400 -0.122 0.000 0.814 184 E CB 0.062 29.695 29.700 -0.111 0.000 0.752 184 E HN 0.282 nan 8.360 nan 0.000 0.466 185 Q N 0.236 119.857 119.800 -0.299 0.000 2.124 185 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 185 Q C 2.316 178.230 176.000 -0.143 0.000 0.977 185 Q CA 0.897 56.507 55.803 -0.322 0.000 0.850 185 Q CB -0.105 28.288 28.738 -0.575 0.000 0.901 185 Q HN 0.209 nan 8.270 nan 0.000 0.429 186 L N 1.065 122.151 121.223 -0.229 0.000 2.056 186 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 186 L C 2.174 178.867 176.870 -0.294 0.000 1.078 186 L CA 1.843 56.543 54.840 -0.234 0.000 0.749 186 L CB -0.429 41.556 42.059 -0.124 0.000 0.901 186 L HN 0.177 nan 8.230 nan 0.000 0.433 187 E N -0.428 119.441 120.200 -0.551 0.000 2.058 187 E HA -0.262 4.088 4.350 -0.000 0.000 0.194 187 E C 2.086 178.418 176.600 -0.448 0.000 0.997 187 E CA 1.270 57.019 56.400 -1.086 0.000 0.801 187 E CB -0.194 28.903 29.700 -1.005 0.000 0.746 187 E HN 0.628 nan 8.360 nan 0.000 0.450 188 A N 1.134 123.867 122.820 -0.146 0.000 1.902 188 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 188 A C 2.379 180.007 177.584 0.073 0.000 1.181 188 A CA 1.898 53.963 52.037 0.046 0.000 0.623 188 A CB -0.748 18.442 19.000 0.316 0.000 0.818 188 A HN 0.422 nan 8.150 nan 0.000 0.443 189 A N -0.286 122.592 122.820 0.097 0.000 1.930 189 A HA 0.203 4.523 4.320 -0.000 0.000 0.217 189 A C 2.481 180.162 177.584 0.161 0.000 1.175 189 A CA 1.969 54.117 52.037 0.186 0.000 0.627 189 A CB -0.911 18.234 19.000 0.241 0.000 0.815 189 A HN 1.007 nan 8.150 nan 0.000 0.443 190 A N -0.034 122.821 122.820 0.058 0.000 1.898 190 A HA -0.034 4.286 4.320 -0.000 0.000 0.216 190 A C 2.109 179.776 177.584 0.138 0.000 1.181 190 A CA 1.392 53.496 52.037 0.112 0.000 0.620 190 A CB -0.586 18.470 19.000 0.093 0.000 0.819 190 A HN 0.474 nan 8.150 nan 0.000 0.442 191 I N -0.277 120.326 120.570 0.055 0.000 2.127 191 I HA -0.298 3.872 4.170 -0.000 0.000 0.241 191 I C 2.554 178.817 176.117 0.243 0.000 1.075 191 I CA 1.799 63.187 61.300 0.147 0.000 1.334 191 I CB -0.449 37.590 38.000 0.067 0.000 1.040 191 I HN 0.432 nan 8.210 nan 0.000 0.405 192 E N 0.588 120.883 120.200 0.158 0.000 2.110 192 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 192 E C 2.268 178.955 176.600 0.145 0.000 0.988 192 E CA 1.188 57.665 56.400 0.129 0.000 0.804 192 E CB -0.335 29.418 29.700 0.088 0.000 0.745 192 E HN 0.636 nan 8.360 nan 0.000 0.458 193 G N 0.819 109.733 108.800 0.190 0.000 2.459 193 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.217 193 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.217 193 G C 1.218 176.247 174.900 0.215 0.000 1.183 193 G CA 0.767 45.985 45.100 0.197 0.000 0.776 193 G HN 0.371 nan 8.290 nan 0.000 0.552 194 W N 1.396 122.744 121.300 0.079 0.000 2.335 194 W HA -0.051 4.609 4.660 -0.000 0.000 0.311 194 W C 2.382 178.937 176.519 0.061 0.000 1.213 194 W CA 1.477 58.864 57.345 0.071 0.000 1.274 194 W CB -0.408 29.090 29.460 0.064 0.000 1.148 194 W HN 0.137 nan 8.180 nan 0.000 0.498 195 L N 0.107 121.348 121.223 0.031 0.000 2.012 195 L HA -0.304 4.036 4.340 -0.000 0.000 0.210 195 L C 2.351 179.119 176.870 -0.170 0.000 1.073 195 L CA 1.206 55.937 54.840 -0.182 0.000 0.748 195 L CB -1.012 41.050 42.059 0.005 0.000 0.891 195 L HN 0.020 nan 8.230 nan 0.000 0.431 196 I N -0.978 119.559 120.570 -0.055 0.000 2.353 196 I HA -0.166 4.004 4.170 -0.000 0.000 0.248 196 I C 2.600 178.716 176.117 -0.001 0.000 1.119 196 I CA 0.959 62.244 61.300 -0.026 0.000 1.417 196 I CB -0.978 37.018 38.000 -0.007 0.000 1.078 196 I HN 0.032 nan 8.210 nan 0.000 0.421 197 V N 1.677 121.579 119.914 -0.020 0.000 2.282 197 V HA -0.315 3.804 4.120 -0.000 0.000 0.249 197 V C 2.337 178.407 176.094 -0.039 0.000 1.057 197 V CA 1.922 64.223 62.300 0.003 0.000 1.032 197 V CB -0.758 31.067 31.823 0.005 0.000 0.645 197 V HN 0.477 nan 8.190 nan 0.000 0.447 198 N N -0.271 118.282 118.700 -0.245 0.000 2.244 198 N HA -0.102 4.637 4.740 -0.000 0.000 0.183 198 N C 1.801 177.231 175.510 -0.133 0.000 1.016 198 N CA 1.308 54.197 53.050 -0.269 0.000 0.866 198 N CB -0.073 38.087 38.487 -0.545 0.000 0.980 198 N HN 0.356 nan 8.380 nan 0.000 0.430 199 V N 1.077 120.936 119.914 -0.091 0.000 2.287 199 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 199 V C 2.119 178.236 176.094 0.037 0.000 1.053 199 V CA 1.447 63.725 62.300 -0.036 0.000 1.027 199 V CB -0.513 31.297 31.823 -0.022 0.000 0.646 199 V HN 0.535 nan 8.190 nan 0.000 0.447 200 W N 0.986 122.234 121.300 -0.088 0.000 2.379 200 W HA -0.165 4.495 4.660 -0.000 0.000 0.307 200 W C 2.172 178.658 176.519 -0.055 0.000 1.200 200 W CA 1.823 59.133 57.345 -0.058 0.000 1.297 200 W CB -0.320 29.116 29.460 -0.040 0.000 1.140 200 W HN 0.347 nan 8.180 nan 0.000 0.507 201 D N 0.452 120.838 120.400 -0.025 0.000 2.116 201 D HA -0.277 4.363 4.640 -0.000 0.000 0.193 201 D C 1.928 178.112 176.300 -0.193 0.000 0.998 201 D CA 2.079 56.004 54.000 -0.126 0.000 0.836 201 D CB -0.662 40.119 40.800 -0.031 0.000 0.951 201 D HN 0.234 nan 8.370 nan 0.000 0.449 202 Q N 0.343 120.057 119.800 -0.143 0.000 2.030 202 Q HA -0.102 4.238 4.340 -0.000 0.000 0.204 202 Q C 2.324 178.217 176.000 -0.178 0.000 0.986 202 Q CA 1.253 56.978 55.803 -0.131 0.000 0.843 202 Q CB -0.307 28.376 28.738 -0.092 0.000 0.904 202 Q HN 0.304 nan 8.270 nan 0.000 0.420 203 L N -0.070 121.015 121.223 -0.229 0.000 2.109 203 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 203 L C 2.436 179.083 176.870 -0.372 0.000 1.086 203 L CA 1.217 55.902 54.840 -0.258 0.000 0.760 203 L CB -0.651 41.269 42.059 -0.231 0.000 0.910 203 L HN 0.291 nan 8.230 nan 0.000 0.437 204 S N -1.738 113.596 115.700 -0.610 0.000 2.481 204 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 204 S C 1.404 175.808 174.600 -0.327 0.000 0.996 204 S CA 0.779 58.611 58.200 -0.613 0.000 0.942 204 S CB -0.227 62.397 63.200 -0.960 0.000 0.768 204 S HN 0.365 nan 8.310 nan 0.000 0.520 205 D N 1.389 121.634 120.400 -0.258 0.000 2.348 205 D HA 0.198 4.838 4.640 -0.000 0.000 0.211 205 D C 0.680 176.909 176.300 -0.119 0.000 0.998 205 D CA 0.275 54.181 54.000 -0.157 0.000 0.873 205 D CB 0.148 40.875 40.800 -0.121 0.000 0.925 205 D HN 0.621 nan 8.370 nan 0.000 0.524 206 E N 0.000 120.123 120.200 -0.128 0.000 2.725 206 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 206 E CA 0.000 56.346 56.400 -0.090 0.000 0.976 206 E CB 0.000 29.648 29.700 -0.086 0.000 0.812 206 E HN 0.000 nan 8.360 nan 0.000 0.440