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 1ixe_1_B DATA FIRST_RESID 3 DATA SEQUENCE VARGLEGVLF TESRMCYIDG QQGKLYYYGI PIQELAEKSS FEETTFLLLH DATA SEQUENCE GRLPRRQELE EFSAALARRR ALPAHLLESF KRYPVSAHPM SFLRTAVSEF DATA SEQUENCE GMLDPTEGDI SREALYEKGL DLIAKFATIV AANKRLKEGK EPIPPREDLS DATA SEQUENCE HAANFLYMAN GVEPSPEQAR LMDAALILHA EHGFNASTFT AIAAFSTETD DATA SEQUENCE LYSAITAAVA SLKGPRHGGA NEAVMRMIQE IGTPERAREW VREKLAKKER DATA SEQUENCE IMGMGHRVYK AFDPRAGVLE KLARLVAEXX XXSKEYQILK IVEEEAGKVL DATA SEQUENCE NPRGIYPNVD FYSGVVYSDL GFSLEFFTPI FAVARISGWV GHILEYQELD DATA SEQUENCE NRLLRPGAKY VGELDVPYVP LEAR 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.089 176.094 -0.008 0.000 1.182 3 V CA 0.000 62.298 62.300 -0.002 0.000 1.235 3 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 4 A N 4.695 127.508 122.820 -0.012 0.000 3.026 4 A HA 0.322 4.647 4.320 0.009 0.000 0.272 4 A C 0.704 178.269 177.584 -0.031 0.000 1.782 4 A CA 0.063 52.087 52.037 -0.021 0.000 1.451 4 A CB -0.446 18.539 19.000 -0.025 0.000 1.081 4 A HN 0.806 nan 8.150 nan 0.000 0.611 5 R N 0.990 121.475 120.500 -0.026 0.000 2.538 5 R HA 0.239 4.585 4.340 0.009 0.000 0.282 5 R C 1.361 177.636 176.300 -0.042 0.000 1.009 5 R CA 1.339 57.422 56.100 -0.029 0.000 1.063 5 R CB 0.052 30.338 30.300 -0.022 0.000 0.945 5 R HN 1.234 nan 8.270 nan 0.000 0.414 6 G N 3.837 112.607 108.800 -0.050 0.000 2.166 6 G HA2 -0.310 3.655 3.960 0.009 0.000 0.260 6 G HA3 -0.310 3.655 3.960 0.009 0.000 0.260 6 G C 0.581 175.414 174.900 -0.111 0.000 0.986 6 G CA 0.312 45.370 45.100 -0.070 0.000 0.683 6 G HN 0.805 nan 8.290 nan 0.000 0.527 7 L N -1.341 119.816 121.223 -0.109 0.000 4.137 7 L HA -0.206 4.139 4.340 0.009 0.000 0.421 7 L C 0.906 177.701 176.870 -0.124 0.000 1.162 7 L CA 1.203 55.955 54.840 -0.146 0.000 0.978 7 L CB -1.374 40.515 42.059 -0.283 0.000 1.957 7 L HN 0.721 nan 8.230 nan 0.000 0.978 8 E N 0.561 120.711 120.200 -0.083 0.000 2.417 8 E HA 0.270 4.626 4.350 0.009 0.000 0.261 8 E C 1.439 178.015 176.600 -0.041 0.000 1.000 8 E CA 0.884 57.249 56.400 -0.059 0.000 0.919 8 E CB 0.458 30.136 29.700 -0.038 0.000 0.955 8 E HN 0.339 nan 8.360 nan 0.000 0.455 9 G N 2.877 111.658 108.800 -0.032 0.000 2.179 9 G HA2 -0.276 3.690 3.960 0.009 0.000 0.260 9 G HA3 -0.276 3.690 3.960 0.009 0.000 0.260 9 G C 0.168 175.060 174.900 -0.014 0.000 0.977 9 G CA 0.192 45.282 45.100 -0.016 0.000 0.641 9 G HN 0.512 nan 8.290 nan 0.000 0.533 10 V N 2.305 122.203 119.914 -0.027 0.000 2.427 10 V HA 0.444 4.569 4.120 0.009 0.000 0.268 10 V C 0.856 176.965 176.094 0.025 0.000 1.046 10 V CA -0.121 62.174 62.300 -0.008 0.000 0.970 10 V CB 1.208 33.011 31.823 -0.034 0.000 1.001 10 V HN 0.320 nan 8.190 nan 0.000 0.476 11 L N 6.628 127.867 121.223 0.028 0.000 2.259 11 L HA 0.371 4.716 4.340 0.009 0.000 0.288 11 L C 0.806 177.687 176.870 0.019 0.000 1.051 11 L CA -0.265 54.577 54.840 0.002 0.000 0.824 11 L CB 0.380 42.422 42.059 -0.027 0.000 1.206 11 L HN 0.810 nan 8.230 nan 0.000 0.429 12 F N 0.292 120.165 119.950 -0.128 0.000 2.749 12 F HA 0.375 4.909 4.527 0.011 0.000 0.300 12 F C 0.641 176.416 175.800 -0.041 0.000 1.103 12 F CA -0.175 57.784 58.000 -0.068 0.000 1.342 12 F CB 0.421 39.399 39.000 -0.037 0.000 1.098 12 F HN 0.437 nan 8.300 nan 0.000 0.586 13 T N -0.076 113.996 114.554 -0.803 0.000 2.711 13 T HA 0.343 4.699 4.350 0.009 0.000 0.302 13 T C -1.818 172.646 174.700 -0.394 0.000 1.373 13 T CA -0.743 60.992 62.100 -0.610 0.000 1.000 13 T CB 1.710 70.085 68.868 -0.821 0.000 1.483 13 T HN 0.238 nan 8.240 nan 0.000 0.499 14 E N 0.842 120.915 120.200 -0.212 0.000 2.202 14 E HA 0.646 5.002 4.350 0.009 0.000 0.272 14 E C -1.156 175.447 176.600 0.006 0.000 0.951 14 E CA -0.833 55.514 56.400 -0.087 0.000 0.813 14 E CB 2.009 31.677 29.700 -0.053 0.000 1.151 14 E HN 0.428 nan 8.360 nan 0.000 0.398 15 S N 0.921 116.664 115.700 0.072 0.000 2.564 15 S HA 0.376 4.851 4.470 0.009 0.000 0.274 15 S C -0.211 174.410 174.600 0.035 0.000 1.124 15 S CA -0.656 57.619 58.200 0.125 0.000 0.869 15 S CB 1.168 64.571 63.200 0.338 0.000 1.105 15 S HN 0.580 nan 8.310 nan 0.000 0.472 16 R N 2.079 122.546 120.500 -0.056 0.000 2.404 16 R HA 0.293 4.638 4.340 0.009 0.000 0.237 16 R C 1.608 177.627 176.300 -0.467 0.000 0.907 16 R CA 0.083 56.109 56.100 -0.123 0.000 1.063 16 R CB 0.029 30.343 30.300 0.024 0.000 1.134 16 R HN 0.567 nan 8.270 nan 0.000 0.529 17 M N -0.074 119.166 119.600 -0.600 0.000 2.160 17 M HA -0.010 4.476 4.480 0.009 0.000 0.264 17 M C 0.750 176.788 176.300 -0.436 0.000 1.073 17 M CA 0.994 55.709 55.300 -0.976 0.000 1.142 17 M CB 0.333 32.463 32.600 -0.783 0.000 1.358 17 M HN 0.049 nan 8.290 nan 0.000 0.422 18 C N 0.569 119.781 119.300 -0.146 0.000 2.446 18 C HA 0.447 4.912 4.460 0.009 0.000 0.329 18 C C -1.264 173.810 174.990 0.139 0.000 1.166 18 C CA -1.001 58.048 59.018 0.052 0.000 1.341 18 C CB 0.263 28.015 27.740 0.020 0.000 1.970 18 C HN 0.428 nan 8.230 nan 0.000 0.452 19 Y N 6.559 126.937 120.300 0.130 0.000 2.331 19 Y HA 0.748 5.304 4.550 0.009 0.000 0.338 19 Y C -0.406 175.621 175.900 0.210 0.000 0.976 19 Y CA -0.712 57.469 58.100 0.135 0.000 1.137 19 Y CB 0.648 39.155 38.460 0.078 0.000 1.172 19 Y HN 0.634 nan 8.280 nan 0.000 0.478 20 I N 6.222 126.493 120.570 -0.499 0.000 2.389 20 I HA 0.208 4.383 4.170 0.009 0.000 0.288 20 I C -0.794 174.982 176.117 -0.568 0.000 0.999 20 I CA -0.727 60.353 61.300 -0.367 0.000 1.129 20 I CB 1.413 39.159 38.000 -0.423 0.000 1.288 20 I HN 0.539 nan 8.210 nan 0.000 0.444 21 D N 5.392 125.673 120.400 -0.197 0.000 2.428 21 D HA 0.204 4.849 4.640 0.009 0.000 0.221 21 D C 1.020 177.376 176.300 0.094 0.000 1.123 21 D CA -0.177 53.801 54.000 -0.038 0.000 0.869 21 D CB 1.855 42.803 40.800 0.247 0.000 1.032 21 D HN 0.759 nan 8.370 nan 0.000 0.506 22 G N 2.884 111.693 108.800 0.016 0.000 2.448 22 G HA2 -0.204 3.761 3.960 0.009 0.000 0.218 22 G HA3 -0.204 3.761 3.960 0.009 0.000 0.218 22 G C 1.255 176.240 174.900 0.141 0.000 1.135 22 G CA 0.392 45.553 45.100 0.102 0.000 0.784 22 G HN 0.384 nan 8.290 nan 0.000 0.543 23 Q N 0.129 119.983 119.800 0.091 0.000 2.062 23 Q HA 0.018 4.363 4.340 0.009 0.000 0.196 23 Q C 2.505 178.535 176.000 0.049 0.000 0.967 23 Q CA 1.082 56.927 55.803 0.069 0.000 0.832 23 Q CB -0.149 28.629 28.738 0.066 0.000 0.899 23 Q HN 0.582 nan 8.270 nan 0.000 0.442 24 Q N -0.960 118.884 119.800 0.073 0.000 2.408 24 Q HA 0.200 4.546 4.340 0.009 0.000 0.205 24 Q C 0.354 176.369 176.000 0.025 0.000 0.919 24 Q CA 0.438 56.272 55.803 0.050 0.000 0.932 24 Q CB 0.712 29.502 28.738 0.087 0.000 1.058 24 Q HN 0.477 nan 8.270 nan 0.000 0.517 25 G N 1.949 110.788 108.800 0.065 0.000 2.291 25 G HA2 -0.260 3.705 3.960 0.009 0.000 0.271 25 G HA3 -0.260 3.705 3.960 0.009 0.000 0.271 25 G C -0.574 174.319 174.900 -0.011 0.000 1.099 25 G CA -0.008 45.085 45.100 -0.011 0.000 0.919 25 G HN 0.131 nan 8.290 nan 0.000 0.496 26 K N -0.946 119.523 120.400 0.115 0.000 2.208 26 K HA 0.827 5.152 4.320 0.009 0.000 0.247 26 K C -0.604 176.050 176.600 0.090 0.000 0.953 26 K CA -1.128 55.177 56.287 0.030 0.000 0.837 26 K CB 2.356 34.931 32.500 0.127 0.000 1.131 26 K HN 0.220 nan 8.250 nan 0.000 0.431 27 L N 2.417 123.552 121.223 -0.146 0.000 2.436 27 L HA 0.476 4.821 4.340 0.009 0.000 0.268 27 L C -2.017 174.713 176.870 -0.233 0.000 0.974 27 L CA -0.413 54.432 54.840 0.009 0.000 0.826 27 L CB 1.251 43.393 42.059 0.139 0.000 1.291 27 L HN 0.530 nan 8.230 nan 0.000 0.406 28 Y N 4.036 124.462 120.300 0.211 0.000 2.462 28 Y HA 0.597 5.152 4.550 0.009 0.000 0.346 28 Y C -1.091 175.027 175.900 0.363 0.000 0.976 28 Y CA -0.762 57.453 58.100 0.192 0.000 1.044 28 Y CB 1.756 40.336 38.460 0.201 0.000 1.230 28 Y HN 0.329 nan 8.280 nan 0.000 0.455 29 Y N 2.464 122.919 120.300 0.258 0.000 2.369 29 Y HA 0.237 4.793 4.550 0.009 0.000 0.337 29 Y C -0.365 175.689 175.900 0.256 0.000 0.961 29 Y CA -2.094 56.123 58.100 0.194 0.000 1.186 29 Y CB -0.185 38.387 38.460 0.186 0.000 1.139 29 Y HN 0.685 nan 8.280 nan 0.000 0.494 30 Y N 1.525 121.971 120.300 0.244 0.000 3.001 30 Y HA -0.233 4.322 4.550 0.009 0.000 0.207 30 Y C 1.563 177.546 175.900 0.139 0.000 1.231 30 Y CA 1.397 59.582 58.100 0.141 0.000 1.024 30 Y CB -1.013 37.505 38.460 0.096 0.000 1.267 30 Y HN 0.955 nan 8.280 nan 0.000 0.501 31 G N -0.736 108.210 108.800 0.243 0.000 2.253 31 G HA2 -0.338 3.628 3.960 0.009 0.000 0.251 31 G HA3 -0.338 3.628 3.960 0.009 0.000 0.251 31 G C 0.243 175.317 174.900 0.291 0.000 0.998 31 G CA 0.039 45.218 45.100 0.133 0.000 0.621 31 G HN 0.499 nan 8.290 nan 0.000 0.524 32 I N 2.867 123.635 120.570 0.330 0.000 2.371 32 I HA 0.294 4.470 4.170 0.009 0.000 0.290 32 I C -1.978 174.279 176.117 0.233 0.000 1.028 32 I CA -2.206 59.255 61.300 0.269 0.000 1.345 32 I CB 1.330 39.442 38.000 0.186 0.000 1.407 32 I HN -0.118 nan 8.210 nan 0.000 0.501 33 P HA -0.016 nan 4.420 nan 0.000 0.266 33 P C 0.682 177.859 177.300 -0.205 0.000 1.195 33 P CA -0.073 62.906 63.100 -0.202 0.000 0.768 33 P CB 0.779 32.374 31.700 -0.175 0.000 0.838 34 I N 3.174 123.552 120.570 -0.320 0.000 2.394 34 I HA -0.256 3.919 4.170 0.009 0.000 0.251 34 I C 1.798 177.787 176.117 -0.212 0.000 1.136 34 I CA 1.858 62.940 61.300 -0.363 0.000 1.425 34 I CB -0.575 37.189 38.000 -0.394 0.000 1.079 34 I HN 0.308 nan 8.210 nan 0.000 0.425 35 Q N 0.371 120.067 119.800 -0.173 0.000 2.135 35 Q HA -0.199 4.147 4.340 0.009 0.000 0.204 35 Q C 2.164 178.115 176.000 -0.080 0.000 0.981 35 Q CA 1.743 57.477 55.803 -0.116 0.000 0.856 35 Q CB -0.283 28.390 28.738 -0.110 0.000 0.902 35 Q HN 0.488 nan 8.270 nan 0.000 0.425 36 E N 0.298 120.454 120.200 -0.073 0.000 2.031 36 E HA -0.155 4.200 4.350 0.009 0.000 0.193 36 E C 2.091 178.676 176.600 -0.024 0.000 0.994 36 E CA 0.977 57.356 56.400 -0.035 0.000 0.800 36 E CB -0.264 29.428 29.700 -0.013 0.000 0.752 36 E HN 0.385 nan 8.360 nan 0.000 0.447 37 L N 0.535 121.736 121.223 -0.038 0.000 2.042 37 L HA -0.188 4.158 4.340 0.009 0.000 0.210 37 L C 2.625 179.500 176.870 0.009 0.000 1.076 37 L CA 1.191 56.028 54.840 -0.005 0.000 0.749 37 L CB -0.617 41.427 42.059 -0.026 0.000 0.893 37 L HN 0.077 nan 8.230 nan 0.000 0.432 38 A N -0.178 122.628 122.820 -0.024 0.000 1.902 38 A HA -0.222 4.104 4.320 0.009 0.000 0.217 38 A C 2.190 179.781 177.584 0.011 0.000 1.181 38 A CA 1.717 53.755 52.037 0.001 0.000 0.623 38 A CB -0.405 18.578 19.000 -0.029 0.000 0.818 38 A HN 0.454 nan 8.150 nan 0.000 0.443 39 E N -0.674 119.522 120.200 -0.006 0.000 2.072 39 E HA -0.136 4.219 4.350 0.009 0.000 0.190 39 E C 1.893 178.500 176.600 0.012 0.000 0.982 39 E CA 1.360 57.758 56.400 -0.003 0.000 0.803 39 E CB -0.056 29.635 29.700 -0.015 0.000 0.755 39 E HN 0.611 nan 8.360 nan 0.000 0.453 40 K N -0.190 120.219 120.400 0.016 0.000 2.365 40 K HA 0.142 4.467 4.320 0.009 0.000 0.195 40 K C 1.251 177.873 176.600 0.038 0.000 1.079 40 K CA -0.120 56.180 56.287 0.022 0.000 0.979 40 K CB 0.727 33.236 32.500 0.014 0.000 0.929 40 K HN -0.144 nan 8.250 nan 0.000 0.523 41 S N 0.503 116.234 115.700 0.052 0.000 2.646 41 S HA 0.286 4.762 4.470 0.009 0.000 0.273 41 S C 0.007 174.668 174.600 0.101 0.000 1.168 41 S CA -0.586 57.659 58.200 0.074 0.000 1.013 41 S CB 0.723 63.978 63.200 0.091 0.000 1.098 41 S HN 0.276 nan 8.310 nan 0.000 0.544 42 S N -0.107 115.669 115.700 0.128 0.000 2.704 42 S HA 0.526 5.002 4.470 0.009 0.000 0.296 42 S C 0.374 175.120 174.600 0.243 0.000 1.138 42 S CA -0.633 57.674 58.200 0.178 0.000 0.875 42 S CB 0.620 63.916 63.200 0.159 0.000 1.151 42 S HN 0.630 nan 8.310 nan 0.000 0.500 43 F N 1.765 121.799 119.950 0.140 0.000 2.134 43 F HA 0.036 4.568 4.527 0.009 0.000 0.299 43 F C 2.045 177.932 175.800 0.146 0.000 1.097 43 F CA 1.997 60.078 58.000 0.136 0.000 1.264 43 F CB -0.798 38.284 39.000 0.137 0.000 1.001 43 F HN 0.743 nan 8.300 nan 0.000 0.479 44 E N 0.228 120.473 120.200 0.076 0.000 2.085 44 E HA -0.243 4.112 4.350 0.009 0.000 0.194 44 E C 2.200 178.909 176.600 0.183 0.000 0.994 44 E CA 1.676 58.129 56.400 0.088 0.000 0.801 44 E CB -0.436 29.378 29.700 0.191 0.000 0.743 44 E HN 0.621 nan 8.360 nan 0.000 0.453 45 E N -0.205 120.072 120.200 0.129 0.000 2.072 45 E HA -0.151 4.205 4.350 0.009 0.000 0.191 45 E C 1.637 178.301 176.600 0.107 0.000 0.985 45 E CA 1.569 58.025 56.400 0.094 0.000 0.801 45 E CB 0.051 29.786 29.700 0.058 0.000 0.750 45 E HN 0.176 nan 8.360 nan 0.000 0.452 46 T N 0.062 114.677 114.554 0.101 0.000 2.867 46 T HA -0.104 4.251 4.350 0.009 0.000 0.268 46 T C 1.810 176.538 174.700 0.047 0.000 1.057 46 T CA 1.553 63.734 62.100 0.136 0.000 1.136 46 T CB -0.335 68.665 68.868 0.220 0.000 0.874 46 T HN 0.216 nan 8.240 nan 0.000 0.466 47 T N 1.736 116.222 114.554 -0.114 0.000 2.708 47 T HA -0.031 4.325 4.350 0.009 0.000 0.266 47 T C 1.519 176.208 174.700 -0.019 0.000 1.037 47 T CA 0.889 62.897 62.100 -0.154 0.000 1.146 47 T CB -0.505 68.152 68.868 -0.353 0.000 0.865 47 T HN 0.343 nan 8.240 nan 0.000 0.435 48 F N 1.856 121.678 119.950 -0.213 0.000 2.065 48 F HA -0.127 4.406 4.527 0.009 0.000 0.298 48 F C 2.042 177.730 175.800 -0.187 0.000 1.112 48 F CA 0.997 58.692 58.000 -0.508 0.000 1.212 48 F CB -0.652 37.925 39.000 -0.704 0.000 0.975 48 F HN 0.042 nan 8.300 nan 0.000 0.476 49 L N 0.479 121.811 121.223 0.181 0.000 2.013 49 L HA -0.234 4.112 4.340 0.009 0.000 0.212 49 L C 2.116 178.980 176.870 -0.009 0.000 1.073 49 L CA 1.950 56.856 54.840 0.109 0.000 0.753 49 L CB -0.995 41.170 42.059 0.177 0.000 0.890 49 L HN 0.275 nan 8.230 nan 0.000 0.432 50 L N -1.446 119.807 121.223 0.050 0.000 2.201 50 L HA -0.174 4.172 4.340 0.009 0.000 0.212 50 L C 2.336 179.205 176.870 -0.001 0.000 1.105 50 L CA 0.837 55.734 54.840 0.096 0.000 0.775 50 L CB -0.378 41.665 42.059 -0.026 0.000 0.913 50 L HN 0.336 nan 8.230 nan 0.000 0.440 51 L N -1.775 119.342 121.223 -0.177 0.000 2.249 51 L HA -0.043 4.302 4.340 0.009 0.000 0.207 51 L C 2.211 178.735 176.870 -0.576 0.000 1.090 51 L CA 0.567 55.218 54.840 -0.314 0.000 0.802 51 L CB -0.372 41.503 42.059 -0.308 0.000 0.947 51 L HN 0.356 nan 8.230 nan 0.000 0.453 52 H N -0.648 118.105 119.070 -0.527 0.000 2.729 52 H HA 0.196 4.757 4.556 0.009 0.000 0.263 52 H C 1.528 176.536 175.328 -0.534 0.000 0.961 52 H CA 0.946 56.631 56.048 -0.606 0.000 1.217 52 H CB 1.217 30.347 29.762 -1.052 0.000 1.447 52 H HN 0.354 nan 8.280 nan 0.000 0.496 53 G N 1.720 110.114 108.800 -0.677 0.000 2.157 53 G HA2 -0.249 3.717 3.960 0.009 0.000 0.239 53 G HA3 -0.249 3.717 3.960 0.009 0.000 0.239 53 G C 0.280 174.770 174.900 -0.683 0.000 0.982 53 G CA 0.306 44.608 45.100 -1.330 0.000 0.650 53 G HN 0.593 nan 8.290 nan 0.000 0.527 54 R N -1.295 119.037 120.500 -0.280 0.000 2.690 54 R HA 0.685 5.030 4.340 0.009 0.000 0.269 54 R C -0.587 175.768 176.300 0.091 0.000 1.037 54 R CA -1.286 54.777 56.100 -0.062 0.000 0.877 54 R CB 0.703 30.985 30.300 -0.030 0.000 1.255 54 R HN 0.149 nan 8.270 nan 0.000 0.467 55 L N 2.484 123.734 121.223 0.046 0.000 2.456 55 L HA 0.307 4.653 4.340 0.009 0.000 0.272 55 L C -1.671 175.110 176.870 -0.149 0.000 1.189 55 L CA -1.647 53.193 54.840 0.000 0.000 0.846 55 L CB 0.500 42.546 42.059 -0.021 0.000 1.111 55 L HN 0.496 nan 8.230 nan 0.000 0.475 56 P HA 0.187 nan 4.420 nan 0.000 0.277 56 P C -0.812 176.212 177.300 -0.461 0.000 1.240 56 P CA -0.462 62.046 63.100 -0.987 0.000 0.798 56 P CB 0.905 31.591 31.700 -1.689 0.000 0.979 57 R N 0.782 121.061 120.500 -0.368 0.000 2.649 57 R HA 0.174 4.520 4.340 0.009 0.000 0.270 57 R C 1.889 178.071 176.300 -0.197 0.000 1.105 57 R CA -0.462 55.513 56.100 -0.209 0.000 1.193 57 R CB 0.169 30.383 30.300 -0.143 0.000 1.120 57 R HN 0.414 nan 8.270 nan 0.000 0.561 58 R N 0.662 121.090 120.500 -0.120 0.000 2.115 58 R HA -0.259 4.086 4.340 0.009 0.000 0.239 58 R C 2.346 178.598 176.300 -0.081 0.000 1.133 58 R CA 2.544 58.592 56.100 -0.088 0.000 0.935 58 R CB -0.839 29.428 30.300 -0.055 0.000 0.853 58 R HN 0.514 nan 8.270 nan 0.000 0.433 59 Q N 0.156 119.915 119.800 -0.068 0.000 2.079 59 Q HA -0.114 4.231 4.340 0.009 0.000 0.200 59 Q C 2.076 178.049 176.000 -0.045 0.000 0.974 59 Q CA 1.977 57.755 55.803 -0.041 0.000 0.840 59 Q CB -0.250 28.472 28.738 -0.028 0.000 0.898 59 Q HN 0.712 nan 8.270 nan 0.000 0.430 60 E N -0.171 119.967 120.200 -0.103 0.000 2.070 60 E HA -0.215 4.141 4.350 0.009 0.000 0.197 60 E C 2.094 178.616 176.600 -0.130 0.000 1.004 60 E CA 1.627 57.945 56.400 -0.136 0.000 0.805 60 E CB -0.301 29.197 29.700 -0.337 0.000 0.744 60 E HN 0.363 nan 8.360 nan 0.000 0.451 61 L N 1.566 122.650 121.223 -0.232 0.000 2.017 61 L HA -0.195 4.150 4.340 0.009 0.000 0.208 61 L C 2.258 179.163 176.870 0.059 0.000 1.073 61 L CA 1.942 56.714 54.840 -0.114 0.000 0.745 61 L CB -0.485 41.484 42.059 -0.151 0.000 0.894 61 L HN 0.092 nan 8.230 nan 0.000 0.432 62 E N -0.578 119.634 120.200 0.020 0.000 2.097 62 E HA -0.277 4.079 4.350 0.009 0.000 0.196 62 E C 1.959 178.602 176.600 0.073 0.000 1.000 62 E CA 1.862 58.287 56.400 0.042 0.000 0.804 62 E CB -0.065 29.645 29.700 0.018 0.000 0.740 62 E HN 0.682 nan 8.360 nan 0.000 0.454 63 E N -0.516 119.738 120.200 0.091 0.000 2.112 63 E HA -0.136 4.220 4.350 0.009 0.000 0.190 63 E C 1.852 178.556 176.600 0.173 0.000 0.979 63 E CA 0.625 57.093 56.400 0.113 0.000 0.814 63 E CB -0.190 29.576 29.700 0.111 0.000 0.762 63 E HN 0.260 nan 8.360 nan 0.000 0.460 64 F N 1.762 121.767 119.950 0.092 0.000 2.171 64 F HA -0.190 4.342 4.527 0.009 0.000 0.300 64 F C 2.215 178.080 175.800 0.108 0.000 1.090 64 F CA 1.320 59.415 58.000 0.158 0.000 1.293 64 F CB -0.064 39.104 39.000 0.281 0.000 1.013 64 F HN -0.146 nan 8.300 nan 0.000 0.486 65 S N 0.248 115.995 115.700 0.078 0.000 2.371 65 S HA -0.057 4.418 4.470 0.009 0.000 0.224 65 S C 2.325 176.906 174.600 -0.031 0.000 1.029 65 S CA 0.857 59.050 58.200 -0.012 0.000 0.978 65 S CB -0.773 62.475 63.200 0.080 0.000 0.833 65 S HN 0.488 nan 8.310 nan 0.000 0.466 66 A N 1.745 124.569 122.820 0.008 0.000 1.933 66 A HA 0.142 4.467 4.320 0.009 0.000 0.218 66 A C 2.329 179.905 177.584 -0.014 0.000 1.175 66 A CA 1.616 53.660 52.037 0.011 0.000 0.628 66 A CB -1.054 17.964 19.000 0.029 0.000 0.814 66 A HN 0.492 nan 8.150 nan 0.000 0.444 67 A N 0.016 122.811 122.820 -0.041 0.000 1.851 67 A HA -0.099 4.227 4.320 0.009 0.000 0.216 67 A C 2.181 179.694 177.584 -0.120 0.000 1.195 67 A CA 1.560 53.560 52.037 -0.061 0.000 0.622 67 A CB -0.766 18.203 19.000 -0.052 0.000 0.831 67 A HN 0.465 nan 8.150 nan 0.000 0.444 68 L N -0.801 120.271 121.223 -0.253 0.000 2.013 68 L HA -0.283 4.063 4.340 0.009 0.000 0.212 68 L C 3.147 179.995 176.870 -0.036 0.000 1.073 68 L CA 1.357 56.073 54.840 -0.206 0.000 0.753 68 L CB -0.658 41.217 42.059 -0.307 0.000 0.890 68 L HN 0.491 nan 8.230 nan 0.000 0.432 69 A N -0.001 122.817 122.820 -0.004 0.000 1.908 69 A HA -0.223 4.102 4.320 0.009 0.000 0.218 69 A C 2.291 179.901 177.584 0.043 0.000 1.181 69 A CA 1.551 53.618 52.037 0.050 0.000 0.627 69 A CB -0.534 18.494 19.000 0.046 0.000 0.818 69 A HN 0.372 nan 8.150 nan 0.000 0.445 70 R N -0.883 119.632 120.500 0.024 0.000 2.241 70 R HA -0.032 4.314 4.340 0.009 0.000 0.224 70 R C 1.337 177.662 176.300 0.042 0.000 1.101 70 R CA 1.141 57.261 56.100 0.032 0.000 0.995 70 R CB -0.146 30.171 30.300 0.028 0.000 0.870 70 R HN 0.468 nan 8.270 nan 0.000 0.463 71 R N -0.300 120.223 120.500 0.038 0.000 2.432 71 R HA 0.180 4.525 4.340 0.009 0.000 0.260 71 R C 1.454 177.792 176.300 0.063 0.000 0.935 71 R CA -0.153 55.978 56.100 0.052 0.000 1.080 71 R CB 0.421 30.741 30.300 0.032 0.000 1.155 71 R HN 0.085 nan 8.270 nan 0.000 0.531 72 R N 0.879 121.423 120.500 0.074 0.000 2.115 72 R HA 0.094 4.439 4.340 0.009 0.000 0.226 72 R C 0.777 177.120 176.300 0.072 0.000 1.100 72 R CA 0.739 56.893 56.100 0.090 0.000 0.980 72 R CB 0.033 30.394 30.300 0.103 0.000 0.875 72 R HN 0.039 nan 8.270 nan 0.000 0.445 73 A N 1.575 124.435 122.820 0.066 0.000 2.425 73 A HA 0.269 4.594 4.320 0.009 0.000 0.249 73 A C -0.007 177.604 177.584 0.046 0.000 1.084 73 A CA -0.206 51.867 52.037 0.061 0.000 0.781 73 A CB 0.244 19.280 19.000 0.061 0.000 1.019 73 A HN 0.147 nan 8.150 nan 0.000 0.490 74 L N 3.635 124.879 121.223 0.035 0.000 2.357 74 L HA 0.381 4.726 4.340 0.009 0.000 0.273 74 L C -1.639 175.247 176.870 0.028 0.000 1.080 74 L CA -1.851 52.994 54.840 0.007 0.000 0.803 74 L CB 1.051 43.097 42.059 -0.022 0.000 1.174 74 L HN 0.580 nan 8.230 nan 0.000 0.443 75 P HA 0.053 nan 4.420 nan 0.000 0.271 75 P C 0.143 177.448 177.300 0.008 0.000 1.218 75 P CA -0.295 62.850 63.100 0.074 0.000 0.780 75 P CB 1.189 32.972 31.700 0.138 0.000 0.901 76 A N 2.279 125.108 122.820 0.014 0.000 1.917 76 A HA -0.280 4.045 4.320 0.009 0.000 0.219 76 A C 2.232 179.787 177.584 -0.049 0.000 1.182 76 A CA 2.285 54.310 52.037 -0.021 0.000 0.633 76 A CB -1.912 17.088 19.000 0.000 0.000 0.819 76 A HN 0.806 nan 8.150 nan 0.000 0.448 77 H N -1.102 117.917 119.070 -0.086 0.000 2.319 77 H HA -0.134 4.427 4.556 0.008 0.000 0.299 77 H C 1.841 177.061 175.328 -0.180 0.000 1.092 77 H CA 1.976 57.965 56.048 -0.099 0.000 1.302 77 H CB -0.173 29.549 29.762 -0.067 0.000 1.373 77 H HN 0.339 nan 8.280 nan 0.000 0.497 78 L N 0.095 121.279 121.223 -0.065 0.000 2.056 78 L HA -0.093 4.252 4.340 0.009 0.000 0.207 78 L C 2.127 178.466 176.870 -0.884 0.000 1.078 78 L CA 1.353 55.968 54.840 -0.375 0.000 0.749 78 L CB -0.538 41.348 42.059 -0.288 0.000 0.901 78 L HN 0.397 nan 8.230 nan 0.000 0.433 79 L N -0.828 120.029 121.223 -0.609 0.000 2.093 79 L HA -0.186 4.160 4.340 0.009 0.000 0.208 79 L C 2.529 179.216 176.870 -0.305 0.000 1.085 79 L CA 1.241 55.778 54.840 -0.506 0.000 0.755 79 L CB -0.486 41.457 42.059 -0.192 0.000 0.904 79 L HN 0.315 nan 8.230 nan 0.000 0.435 80 E N 0.116 120.158 120.200 -0.265 0.000 2.077 80 E HA -0.172 4.183 4.350 0.009 0.000 0.193 80 E C 2.229 178.704 176.600 -0.209 0.000 0.989 80 E CA 1.638 57.919 56.400 -0.199 0.000 0.800 80 E CB -0.067 29.500 29.700 -0.222 0.000 0.746 80 E HN 0.209 nan 8.360 nan 0.000 0.452 81 S N -0.299 115.214 115.700 -0.313 0.000 2.370 81 S HA -0.103 4.372 4.470 0.009 0.000 0.226 81 S C 1.703 176.143 174.600 -0.266 0.000 1.033 81 S CA 1.099 59.160 58.200 -0.232 0.000 1.011 81 S CB -0.539 62.544 63.200 -0.195 0.000 0.852 81 S HN 0.388 nan 8.310 nan 0.000 0.457 82 F N 1.778 121.359 119.950 -0.614 0.000 2.192 82 F HA -0.210 4.322 4.527 0.008 0.000 0.301 82 F C 2.330 178.029 175.800 -0.168 0.000 1.079 82 F CA 0.709 58.316 58.000 -0.654 0.000 1.303 82 F CB -0.309 38.555 39.000 -0.228 0.000 1.024 82 F HN 0.223 nan 8.300 nan 0.000 0.494 83 K N 0.299 120.758 120.400 0.098 0.000 2.160 83 K HA -0.181 4.145 4.320 0.009 0.000 0.206 83 K C 1.698 178.368 176.600 0.117 0.000 1.047 83 K CA 1.276 57.622 56.287 0.097 0.000 0.930 83 K CB -0.218 32.308 32.500 0.042 0.000 0.720 83 K HN 0.320 nan 8.250 nan 0.000 0.450 84 R N -0.560 120.020 120.500 0.133 0.000 2.362 84 R HA 0.079 4.425 4.340 0.009 0.000 0.227 84 R C -0.248 176.207 176.300 0.258 0.000 0.905 84 R CA -0.274 55.921 56.100 0.158 0.000 1.067 84 R CB 0.295 30.665 30.300 0.116 0.000 1.078 84 R HN 0.041 nan 8.270 nan 0.000 0.516 85 Y N 2.451 122.785 120.300 0.057 0.000 2.729 85 Y HA 0.034 4.590 4.550 0.011 0.000 0.331 85 Y C -1.841 174.104 175.900 0.074 0.000 1.208 85 Y CA -2.714 55.390 58.100 0.005 0.000 1.521 85 Y CB -0.250 38.117 38.460 -0.155 0.000 1.233 85 Y HN -0.096 nan 8.280 nan 0.000 0.539 86 P HA -0.075 nan 4.420 nan 0.000 0.257 86 P C 0.880 178.272 177.300 0.152 0.000 1.189 86 P CA 0.361 63.526 63.100 0.109 0.000 0.780 86 P CB 0.597 32.322 31.700 0.042 0.000 0.772 87 V N 3.661 123.659 119.914 0.140 0.000 2.913 87 V HA -0.173 3.952 4.120 0.009 0.000 0.260 87 V C 1.753 177.886 176.094 0.064 0.000 1.098 87 V CA 2.501 64.878 62.300 0.127 0.000 1.121 87 V CB -0.618 31.259 31.823 0.092 0.000 0.714 87 V HN 0.616 nan 8.190 nan 0.000 0.487 88 S N 0.077 115.805 115.700 0.046 0.000 2.558 88 S HA 0.353 4.828 4.470 0.009 0.000 0.217 88 S C 0.978 175.583 174.600 0.007 0.000 0.975 88 S CA 0.356 58.564 58.200 0.014 0.000 0.912 88 S CB -0.188 63.020 63.200 0.013 0.000 0.776 88 S HN 0.714 nan 8.310 nan 0.000 0.526 89 A N 2.406 125.247 122.820 0.035 0.000 2.386 89 A HA 0.275 4.600 4.320 0.009 0.000 0.248 89 A C 0.373 177.966 177.584 0.014 0.000 1.082 89 A CA -0.369 51.692 52.037 0.040 0.000 0.789 89 A CB -0.198 18.834 19.000 0.054 0.000 1.025 89 A HN 0.597 nan 8.150 nan 0.000 0.490 90 H N 2.232 121.270 119.070 -0.054 0.000 2.928 90 H HA 0.045 4.606 4.556 0.009 0.000 0.338 90 H C -1.717 173.548 175.328 -0.104 0.000 1.047 90 H CA -0.969 55.015 56.048 -0.106 0.000 1.435 90 H CB 0.907 30.617 29.762 -0.087 0.000 1.428 90 H HN 0.281 nan 8.280 nan 0.000 0.590 91 P HA -0.209 nan 4.420 nan 0.000 0.216 91 P C 1.804 179.102 177.300 -0.004 0.000 1.150 91 P CA 1.297 64.153 63.100 -0.406 0.000 0.843 91 P CB 0.213 31.322 31.700 -0.984 0.000 0.787 92 M N -1.284 118.458 119.600 0.237 0.000 2.213 92 M HA -0.087 4.399 4.480 0.009 0.000 0.263 92 M C 1.953 178.352 176.300 0.164 0.000 1.062 92 M CA 1.701 57.142 55.300 0.236 0.000 1.105 92 M CB -1.707 31.031 32.600 0.230 0.000 1.385 92 M HN -0.091 nan 8.290 nan 0.000 0.417 93 S N -0.080 115.727 115.700 0.177 0.000 2.414 93 S HA -0.035 4.440 4.470 0.009 0.000 0.227 93 S C 1.673 176.301 174.600 0.046 0.000 1.022 93 S CA 0.449 58.692 58.200 0.071 0.000 0.958 93 S CB -0.319 62.909 63.200 0.046 0.000 0.797 93 S HN 0.418 nan 8.310 nan 0.000 0.493 94 F N 2.212 122.133 119.950 -0.049 0.000 2.051 94 F HA -0.144 4.389 4.527 0.010 0.000 0.296 94 F C 2.022 177.823 175.800 0.001 0.000 1.122 94 F CA 1.229 59.207 58.000 -0.036 0.000 1.201 94 F CB -0.365 38.611 39.000 -0.040 0.000 0.978 94 F HN 0.150 nan 8.300 nan 0.000 0.472 95 L N 1.140 122.554 121.223 0.317 0.000 2.012 95 L HA -0.220 4.125 4.340 0.009 0.000 0.210 95 L C 2.589 179.490 176.870 0.052 0.000 1.073 95 L CA 2.049 56.970 54.840 0.135 0.000 0.748 95 L CB -1.008 41.060 42.059 0.015 0.000 0.891 95 L HN 0.205 nan 8.230 nan 0.000 0.431 96 R N -1.308 119.225 120.500 0.055 0.000 2.103 96 R HA -0.183 4.163 4.340 0.009 0.000 0.242 96 R C 1.969 178.289 176.300 0.034 0.000 1.142 96 R CA 2.205 58.331 56.100 0.043 0.000 0.960 96 R CB -0.462 29.851 30.300 0.021 0.000 0.858 96 R HN 0.474 nan 8.270 nan 0.000 0.439 97 T N 0.364 114.901 114.554 -0.029 0.000 2.857 97 T HA -0.002 4.353 4.350 0.009 0.000 0.266 97 T C 1.802 176.570 174.700 0.113 0.000 1.048 97 T CA 1.082 63.139 62.100 -0.073 0.000 1.139 97 T CB -0.188 68.438 68.868 -0.404 0.000 0.874 97 T HN 0.447 nan 8.240 nan 0.000 0.455 98 A N 1.144 124.097 122.820 0.221 0.000 1.902 98 A HA -0.052 4.274 4.320 0.009 0.000 0.217 98 A C 2.565 180.345 177.584 0.327 0.000 1.181 98 A CA 1.349 53.636 52.037 0.416 0.000 0.623 98 A CB -1.037 18.230 19.000 0.446 0.000 0.818 98 A HN 0.346 nan 8.150 nan 0.000 0.443 99 V N -0.524 119.537 119.914 0.246 0.000 2.295 99 V HA -0.209 3.917 4.120 0.009 0.000 0.246 99 V C 2.810 179.094 176.094 0.316 0.000 1.049 99 V CA 2.289 64.794 62.300 0.342 0.000 1.024 99 V CB -0.810 31.211 31.823 0.330 0.000 0.648 99 V HN 0.665 nan 8.190 nan 0.000 0.447 100 S N -0.675 115.148 115.700 0.204 0.000 2.359 100 S HA -0.293 4.183 4.470 0.009 0.000 0.224 100 S C 2.103 176.751 174.600 0.081 0.000 1.035 100 S CA 2.243 60.522 58.200 0.131 0.000 1.018 100 S CB -0.259 62.989 63.200 0.080 0.000 0.876 100 S HN 0.714 nan 8.310 nan 0.000 0.448 101 E N -0.792 119.486 120.200 0.130 0.000 2.072 101 E HA -0.150 4.206 4.350 0.009 0.000 0.191 101 E C 1.859 178.485 176.600 0.043 0.000 0.985 101 E CA 1.220 57.684 56.400 0.106 0.000 0.801 101 E CB -0.349 29.479 29.700 0.214 0.000 0.750 101 E HN 0.607 nan 8.360 nan 0.000 0.452 102 F N 1.068 121.002 119.950 -0.027 0.000 2.120 102 F HA -0.129 4.403 4.527 0.009 0.000 0.300 102 F C 1.960 177.521 175.800 -0.398 0.000 1.095 102 F CA 1.955 59.887 58.000 -0.114 0.000 1.249 102 F CB -0.822 38.187 39.000 0.016 0.000 0.995 102 F HN 0.075 nan 8.300 nan 0.000 0.480 103 G N 0.281 108.710 108.800 -0.618 0.000 2.440 103 G HA2 -0.295 3.671 3.960 0.009 0.000 0.218 103 G HA3 -0.295 3.671 3.960 0.009 0.000 0.218 103 G C 1.690 176.227 174.900 -0.605 0.000 1.154 103 G CA 1.094 45.544 45.100 -1.084 0.000 0.767 103 G HN 0.419 nan 8.290 nan 0.000 0.552 104 M N -0.064 119.339 119.600 -0.328 0.000 2.213 104 M HA 0.091 4.576 4.480 0.009 0.000 0.263 104 M C 2.328 178.447 176.300 -0.302 0.000 1.062 104 M CA 0.908 56.066 55.300 -0.236 0.000 1.105 104 M CB -0.302 32.216 32.600 -0.136 0.000 1.385 104 M HN 0.137 nan 8.290 nan 0.000 0.417 105 L N -0.385 120.597 121.223 -0.403 0.000 2.551 105 L HA -0.058 4.288 4.340 0.009 0.000 0.228 105 L C 0.702 177.340 176.870 -0.386 0.000 1.153 105 L CA 0.054 54.658 54.840 -0.393 0.000 0.851 105 L CB -0.525 41.311 42.059 -0.372 0.000 0.959 105 L HN 0.150 nan 8.230 nan 0.000 0.451 106 D N 1.219 121.345 120.400 -0.458 0.000 2.365 106 D HA 0.080 4.725 4.640 0.009 0.000 0.237 106 D C -1.306 174.897 176.300 -0.161 0.000 1.190 106 D CA -2.192 51.617 54.000 -0.318 0.000 0.867 106 D CB 1.382 41.978 40.800 -0.341 0.000 1.050 106 D HN -0.045 nan 8.370 nan 0.000 0.491 107 P HA -0.104 nan 4.420 nan 0.000 0.221 107 P C 0.579 177.864 177.300 -0.025 0.000 1.145 107 P CA 0.976 64.038 63.100 -0.063 0.000 0.795 107 P CB 0.076 31.748 31.700 -0.047 0.000 0.775 108 T N -4.143 110.409 114.554 -0.002 0.000 3.308 108 T HA 0.229 4.584 4.350 0.009 0.000 0.270 108 T C 1.257 176.002 174.700 0.076 0.000 0.992 108 T CA -0.509 61.611 62.100 0.033 0.000 0.931 108 T CB -0.077 68.817 68.868 0.043 0.000 1.142 108 T HN 0.059 nan 8.240 nan 0.000 0.525 109 E N 1.654 121.898 120.200 0.072 0.000 2.136 109 E HA -0.195 4.161 4.350 0.009 0.000 0.202 109 E C 2.077 178.791 176.600 0.189 0.000 1.019 109 E CA 1.805 58.315 56.400 0.183 0.000 0.819 109 E CB -0.703 29.042 29.700 0.074 0.000 0.739 109 E HN 0.700 nan 8.360 nan 0.000 0.458 110 G N 0.246 109.112 108.800 0.110 0.000 2.744 110 G HA2 -0.156 3.810 3.960 0.009 0.000 0.211 110 G HA3 -0.156 3.810 3.960 0.009 0.000 0.211 110 G C 0.274 175.230 174.900 0.093 0.000 1.143 110 G CA 0.134 45.293 45.100 0.097 0.000 0.788 110 G HN 0.207 nan 8.290 nan 0.000 0.534 111 D N 0.888 121.343 120.400 0.091 0.000 2.401 111 D HA 0.102 4.748 4.640 0.009 0.000 0.254 111 D C 1.257 177.617 176.300 0.099 0.000 1.192 111 D CA -0.225 53.825 54.000 0.083 0.000 0.885 111 D CB 0.326 41.171 40.800 0.074 0.000 1.147 111 D HN 0.377 nan 8.370 nan 0.000 0.478 112 I N 0.635 121.272 120.570 0.113 0.000 3.833 112 I HA 0.223 4.398 4.170 0.009 0.000 0.328 112 I C 0.287 176.495 176.117 0.152 0.000 1.554 112 I CA -0.756 60.642 61.300 0.163 0.000 1.116 112 I CB 0.065 38.220 38.000 0.258 0.000 1.182 112 I HN 0.166 nan 8.210 nan 0.000 0.459 113 S N 0.926 116.689 115.700 0.105 0.000 2.566 113 S HA 0.084 4.560 4.470 0.009 0.000 0.280 113 S C 1.339 175.996 174.600 0.094 0.000 1.343 113 S CA -0.065 58.188 58.200 0.089 0.000 1.036 113 S CB 1.231 64.471 63.200 0.068 0.000 0.866 113 S HN 0.658 nan 8.310 nan 0.000 0.526 114 R N 1.138 121.687 120.500 0.081 0.000 2.103 114 R HA -0.193 4.152 4.340 0.009 0.000 0.242 114 R C 1.695 178.041 176.300 0.077 0.000 1.142 114 R CA 2.219 58.360 56.100 0.068 0.000 0.960 114 R CB -0.469 29.851 30.300 0.033 0.000 0.858 114 R HN 0.828 nan 8.270 nan 0.000 0.439 115 E N 0.075 120.319 120.200 0.072 0.000 2.106 115 E HA -0.111 4.245 4.350 0.009 0.000 0.192 115 E C 1.787 178.470 176.600 0.139 0.000 0.984 115 E CA 1.451 57.912 56.400 0.101 0.000 0.806 115 E CB -0.203 29.541 29.700 0.074 0.000 0.750 115 E HN 0.505 nan 8.360 nan 0.000 0.458 116 A N 0.491 123.373 122.820 0.103 0.000 1.897 116 A HA -0.079 4.247 4.320 0.009 0.000 0.215 116 A C 2.176 179.802 177.584 0.070 0.000 1.181 116 A CA 0.861 52.952 52.037 0.090 0.000 0.620 116 A CB -0.613 18.435 19.000 0.080 0.000 0.821 116 A HN 0.182 nan 8.150 nan 0.000 0.443 117 L N -1.963 119.298 121.223 0.063 0.000 2.012 117 L HA -0.237 4.108 4.340 0.009 0.000 0.210 117 L C 2.613 179.492 176.870 0.016 0.000 1.073 117 L CA 2.061 56.904 54.840 0.006 0.000 0.748 117 L CB -0.709 41.344 42.059 -0.010 0.000 0.891 117 L HN 0.590 nan 8.230 nan 0.000 0.431 118 Y N 0.746 121.020 120.300 -0.044 0.000 2.114 118 Y HA -0.276 4.279 4.550 0.009 0.000 0.284 118 Y C 2.736 178.635 175.900 -0.002 0.000 1.143 118 Y CA 1.741 59.815 58.100 -0.044 0.000 1.135 118 Y CB -0.108 38.324 38.460 -0.047 0.000 0.980 118 Y HN 0.098 nan 8.280 nan 0.000 0.499 119 E N 0.686 120.910 120.200 0.041 0.000 2.051 119 E HA -0.197 4.158 4.350 0.009 0.000 0.192 119 E C 2.060 178.644 176.600 -0.027 0.000 0.991 119 E CA 1.572 57.967 56.400 -0.008 0.000 0.799 119 E CB -0.145 29.610 29.700 0.092 0.000 0.748 119 E HN 0.545 nan 8.360 nan 0.000 0.449 120 K N -0.688 119.714 120.400 0.003 0.000 2.148 120 K HA -0.056 4.269 4.320 0.009 0.000 0.204 120 K C 2.110 178.694 176.600 -0.027 0.000 1.050 120 K CA 0.965 57.270 56.287 0.029 0.000 0.942 120 K CB -0.187 32.281 32.500 -0.052 0.000 0.724 120 K HN 0.113 nan 8.250 nan 0.000 0.446 121 G N 1.465 110.196 108.800 -0.114 0.000 2.408 121 G HA2 -0.188 3.777 3.960 0.009 0.000 0.217 121 G HA3 -0.188 3.777 3.960 0.009 0.000 0.217 121 G C 1.477 176.281 174.900 -0.161 0.000 1.150 121 G CA 0.334 45.349 45.100 -0.142 0.000 0.776 121 G HN 0.071 nan 8.290 nan 0.000 0.542 122 L N 0.213 121.290 121.223 -0.243 0.000 2.046 122 L HA -0.090 4.255 4.340 0.009 0.000 0.208 122 L C 2.500 179.311 176.870 -0.098 0.000 1.077 122 L CA 1.509 56.206 54.840 -0.239 0.000 0.747 122 L CB -0.461 41.409 42.059 -0.315 0.000 0.896 122 L HN 0.169 nan 8.230 nan 0.000 0.432 123 D N -0.095 120.304 120.400 -0.003 0.000 2.117 123 D HA -0.163 4.482 4.640 0.009 0.000 0.197 123 D C 2.406 178.763 176.300 0.096 0.000 0.987 123 D CA 0.977 55.035 54.000 0.098 0.000 0.829 123 D CB 0.044 41.002 40.800 0.263 0.000 0.961 123 D HN 0.189 nan 8.370 nan 0.000 0.460 124 L N 0.192 121.483 121.223 0.112 0.000 2.072 124 L HA -0.087 4.258 4.340 0.009 0.000 0.205 124 L C 2.267 179.139 176.870 0.005 0.000 1.079 124 L CA 0.651 55.570 54.840 0.131 0.000 0.752 124 L CB -0.303 41.814 42.059 0.096 0.000 0.906 124 L HN 0.139 nan 8.230 nan 0.000 0.436 125 I N 0.024 120.541 120.570 -0.089 0.000 2.163 125 I HA -0.303 3.872 4.170 0.009 0.000 0.243 125 I C 2.809 178.967 176.117 0.068 0.000 1.085 125 I CA 1.325 62.568 61.300 -0.095 0.000 1.347 125 I CB -0.444 37.477 38.000 -0.132 0.000 1.044 125 I HN 0.202 nan 8.210 nan 0.000 0.408 126 A N 0.708 123.571 122.820 0.072 0.000 1.898 126 A HA -0.190 4.135 4.320 0.009 0.000 0.216 126 A C 2.281 180.021 177.584 0.260 0.000 1.181 126 A CA 1.526 53.687 52.037 0.206 0.000 0.620 126 A CB -0.380 18.673 19.000 0.089 0.000 0.819 126 A HN 0.336 nan 8.150 nan 0.000 0.442 127 K N -1.540 118.965 120.400 0.174 0.000 2.296 127 K HA 0.096 4.421 4.320 0.009 0.000 0.200 127 K C 1.539 178.279 176.600 0.234 0.000 1.048 127 K CA 0.553 56.916 56.287 0.127 0.000 0.966 127 K CB -0.229 32.221 32.500 -0.082 0.000 0.754 127 K HN 0.551 nan 8.250 nan 0.000 0.466 128 F N 1.595 121.576 119.950 0.052 0.000 2.126 128 F HA -0.292 4.240 4.527 0.009 0.000 0.299 128 F C 2.524 178.296 175.800 -0.046 0.000 1.096 128 F CA 0.905 58.931 58.000 0.043 0.000 1.255 128 F CB -0.088 38.946 39.000 0.057 0.000 0.997 128 F HN 0.077 nan 8.300 nan 0.000 0.479 129 A N -0.586 122.261 122.820 0.045 0.000 1.933 129 A HA -0.183 4.142 4.320 0.009 0.000 0.218 129 A C 2.095 179.695 177.584 0.027 0.000 1.175 129 A CA 2.210 54.068 52.037 -0.297 0.000 0.628 129 A CB -1.183 17.524 19.000 -0.489 0.000 0.814 129 A HN 0.344 nan 8.150 nan 0.000 0.444 130 T N 0.199 114.805 114.554 0.088 0.000 2.821 130 T HA -0.030 4.325 4.350 0.009 0.000 0.267 130 T C 1.787 176.586 174.700 0.164 0.000 1.046 130 T CA 1.367 63.547 62.100 0.133 0.000 1.139 130 T CB -0.349 68.591 68.868 0.119 0.000 0.871 130 T HN 0.430 nan 8.240 nan 0.000 0.454 131 I N 0.784 121.450 120.570 0.159 0.000 2.202 131 I HA -0.138 4.037 4.170 0.009 0.000 0.242 131 I C 2.473 178.631 176.117 0.068 0.000 1.091 131 I CA 0.963 62.385 61.300 0.204 0.000 1.368 131 I CB -0.436 37.655 38.000 0.151 0.000 1.058 131 I HN 0.076 nan 8.210 nan 0.000 0.410 132 V N 1.072 121.021 119.914 0.059 0.000 2.343 132 V HA -0.277 3.849 4.120 0.009 0.000 0.247 132 V C 2.716 178.870 176.094 0.100 0.000 1.051 132 V CA 1.955 64.316 62.300 0.103 0.000 1.036 132 V CB -1.034 30.886 31.823 0.161 0.000 0.654 132 V HN 0.487 nan 8.190 nan 0.000 0.451 133 A N 0.103 123.044 122.820 0.203 0.000 1.902 133 A HA -0.138 4.187 4.320 0.009 0.000 0.217 133 A C 2.453 179.982 177.584 -0.092 0.000 1.181 133 A CA 2.158 54.230 52.037 0.059 0.000 0.623 133 A CB -0.850 18.233 19.000 0.139 0.000 0.818 133 A HN 0.571 nan 8.150 nan 0.000 0.443 134 A N 0.161 122.963 122.820 -0.031 0.000 1.883 134 A HA -0.277 4.049 4.320 0.009 0.000 0.217 134 A C 2.025 179.464 177.584 -0.241 0.000 1.186 134 A CA 1.963 53.977 52.037 -0.038 0.000 0.624 134 A CB -0.994 18.120 19.000 0.189 0.000 0.822 134 A HN 0.767 nan 8.150 nan 0.000 0.444 135 N N -0.656 117.724 118.700 -0.535 0.000 2.069 135 N HA -0.247 4.498 4.740 0.009 0.000 0.191 135 N C 1.966 177.283 175.510 -0.321 0.000 1.031 135 N CA 1.720 54.209 53.050 -0.935 0.000 0.852 135 N CB -0.198 37.561 38.487 -1.214 0.000 1.018 135 N HN 0.579 nan 8.380 nan 0.000 0.423 136 K N 0.590 120.790 120.400 -0.333 0.000 2.057 136 K HA -0.110 4.216 4.320 0.009 0.000 0.207 136 K C 2.107 178.520 176.600 -0.312 0.000 1.049 136 K CA 0.842 56.787 56.287 -0.570 0.000 0.931 136 K CB 0.086 31.952 32.500 -1.057 0.000 0.714 136 K HN 0.132 nan 8.250 nan 0.000 0.440 137 R N 0.755 121.100 120.500 -0.257 0.000 2.081 137 R HA -0.102 4.243 4.340 0.009 0.000 0.235 137 R C 2.403 178.634 176.300 -0.114 0.000 1.131 137 R CA 1.139 57.131 56.100 -0.180 0.000 0.960 137 R CB -0.806 29.406 30.300 -0.146 0.000 0.856 137 R HN 0.309 nan 8.270 nan 0.000 0.436 138 L N 0.932 122.097 121.223 -0.096 0.000 2.046 138 L HA -0.151 4.195 4.340 0.009 0.000 0.208 138 L C 2.518 179.375 176.870 -0.022 0.000 1.077 138 L CA 1.270 56.089 54.840 -0.036 0.000 0.747 138 L CB -0.438 41.621 42.059 -0.001 0.000 0.896 138 L HN 0.072 nan 8.230 nan 0.000 0.432 139 K N 0.494 120.878 120.400 -0.027 0.000 2.113 139 K HA -0.204 4.122 4.320 0.009 0.000 0.208 139 K C 1.675 178.269 176.600 -0.011 0.000 1.047 139 K CA 1.454 57.748 56.287 0.012 0.000 0.928 139 K CB -0.200 32.359 32.500 0.099 0.000 0.716 139 K HN 0.482 nan 8.250 nan 0.000 0.446 140 E N -0.548 119.623 120.200 -0.048 0.000 2.502 140 E HA 0.029 4.385 4.350 0.009 0.000 0.194 140 E C 0.630 177.201 176.600 -0.049 0.000 1.062 140 E CA 0.221 56.585 56.400 -0.061 0.000 0.867 140 E CB 0.195 29.831 29.700 -0.107 0.000 0.888 140 E HN 0.446 nan 8.360 nan 0.000 0.510 141 G N 1.890 110.670 108.800 -0.033 0.000 2.176 141 G HA2 -0.312 3.653 3.960 0.009 0.000 0.252 141 G HA3 -0.312 3.653 3.960 0.009 0.000 0.252 141 G C 0.016 174.897 174.900 -0.032 0.000 1.024 141 G CA 0.610 45.696 45.100 -0.023 0.000 0.755 141 G HN 0.183 nan 8.290 nan 0.000 0.507 142 K N -0.702 119.670 120.400 -0.046 0.000 2.331 142 K HA 0.624 4.950 4.320 0.009 0.000 0.238 142 K C -0.300 176.274 176.600 -0.044 0.000 1.058 142 K CA -1.053 55.202 56.287 -0.054 0.000 0.871 142 K CB 1.216 33.666 32.500 -0.083 0.000 1.292 142 K HN 0.047 nan 8.250 nan 0.000 0.470 143 E N 1.767 121.940 120.200 -0.045 0.000 2.266 143 E HA 0.268 4.623 4.350 0.009 0.000 0.277 143 E C -2.427 174.150 176.600 -0.040 0.000 1.018 143 E CA -2.126 54.257 56.400 -0.027 0.000 0.840 143 E CB 0.955 30.643 29.700 -0.020 0.000 1.082 143 E HN 0.239 nan 8.360 nan 0.000 0.395 144 P HA 0.056 nan 4.420 nan 0.000 0.267 144 P C -0.338 176.948 177.300 -0.024 0.000 1.200 144 P CA 0.440 63.539 63.100 -0.001 0.000 0.772 144 P CB 0.449 32.200 31.700 0.085 0.000 0.855 145 I N 4.659 125.193 120.570 -0.060 0.000 2.377 145 I HA 0.306 4.481 4.170 0.009 0.000 0.293 145 I C -2.052 174.070 176.117 0.008 0.000 0.987 145 I CA -2.640 58.612 61.300 -0.079 0.000 1.185 145 I CB 1.658 39.496 38.000 -0.270 0.000 1.341 145 I HN 0.181 nan 8.210 nan 0.000 0.455 146 P HA 0.169 nan 4.420 nan 0.000 0.269 146 P C -2.500 174.904 177.300 0.174 0.000 1.209 146 P CA -0.937 62.224 63.100 0.101 0.000 0.776 146 P CB -0.165 31.589 31.700 0.090 0.000 0.876 147 P HA 0.122 nan 4.420 nan 0.000 0.267 147 P C -0.378 177.009 177.300 0.145 0.000 1.200 147 P CA 0.288 63.487 63.100 0.165 0.000 0.772 147 P CB 0.515 32.282 31.700 0.111 0.000 0.855 148 R N 2.411 122.971 120.500 0.100 0.000 2.215 148 R HA 0.123 4.468 4.340 0.009 0.000 0.337 148 R C 0.940 177.227 176.300 -0.022 0.000 1.010 148 R CA -0.191 55.878 56.100 -0.051 0.000 0.871 148 R CB 0.474 30.570 30.300 -0.339 0.000 1.134 148 R HN 0.536 nan 8.270 nan 0.000 0.477 149 E N 1.384 121.585 120.200 0.002 0.000 2.333 149 E HA -0.201 4.154 4.350 0.009 0.000 0.198 149 E C 0.935 177.540 176.600 0.008 0.000 1.007 149 E CA 1.120 57.532 56.400 0.019 0.000 0.845 149 E CB 0.227 29.940 29.700 0.023 0.000 0.766 149 E HN 0.627 nan 8.360 nan 0.000 0.507 150 D N 0.645 121.032 120.400 -0.021 0.000 2.277 150 D HA -0.106 4.539 4.640 0.009 0.000 0.208 150 D C 0.832 177.123 176.300 -0.016 0.000 0.962 150 D CA 0.347 54.334 54.000 -0.021 0.000 0.865 150 D CB -0.031 40.744 40.800 -0.041 0.000 0.939 150 D HN 0.148 nan 8.370 nan 0.000 0.510 151 L N 1.786 122.991 121.223 -0.030 0.000 2.418 151 L HA 0.141 4.487 4.340 0.009 0.000 0.265 151 L C 1.209 178.112 176.870 0.054 0.000 1.143 151 L CA -0.783 54.054 54.840 -0.006 0.000 0.809 151 L CB 1.278 43.313 42.059 -0.040 0.000 1.124 151 L HN 0.007 nan 8.230 nan 0.000 0.456 152 S N -0.590 115.160 115.700 0.083 0.000 2.580 152 S HA -0.095 4.380 4.470 0.009 0.000 0.266 152 S C 1.084 175.800 174.600 0.194 0.000 1.354 152 S CA -0.038 58.249 58.200 0.146 0.000 1.008 152 S CB 0.470 63.763 63.200 0.155 0.000 0.898 152 S HN 0.723 nan 8.310 nan 0.000 0.555 153 H N 1.749 120.925 119.070 0.176 0.000 2.319 153 H HA -0.088 4.473 4.556 0.009 0.000 0.297 153 H C 2.202 177.648 175.328 0.196 0.000 1.097 153 H CA 2.662 58.834 56.048 0.207 0.000 1.285 153 H CB -0.823 29.150 29.762 0.351 0.000 1.368 153 H HN 0.781 nan 8.280 nan 0.000 0.495 154 A N 0.517 123.495 122.820 0.262 0.000 1.877 154 A HA -0.061 4.264 4.320 0.009 0.000 0.216 154 A C 2.618 180.307 177.584 0.174 0.000 1.186 154 A CA 1.808 53.967 52.037 0.203 0.000 0.620 154 A CB -1.364 17.754 19.000 0.196 0.000 0.822 154 A HN 0.597 nan 8.150 nan 0.000 0.443 155 A N 0.112 123.016 122.820 0.140 0.000 1.902 155 A HA -0.220 4.106 4.320 0.009 0.000 0.217 155 A C 1.964 179.622 177.584 0.123 0.000 1.181 155 A CA 2.170 54.270 52.037 0.105 0.000 0.623 155 A CB -0.763 18.281 19.000 0.073 0.000 0.818 155 A HN 0.637 nan 8.150 nan 0.000 0.443 156 N N -1.240 117.533 118.700 0.121 0.000 2.188 156 N HA -0.143 4.603 4.740 0.009 0.000 0.184 156 N C 1.407 177.047 175.510 0.217 0.000 1.018 156 N CA 1.542 54.687 53.050 0.159 0.000 0.858 156 N CB -0.376 38.170 38.487 0.098 0.000 0.989 156 N HN 0.350 nan 8.380 nan 0.000 0.426 157 F N 1.214 121.139 119.950 -0.043 0.000 2.102 157 F HA -0.034 4.499 4.527 0.009 0.000 0.298 157 F C 1.741 177.572 175.800 0.052 0.000 1.105 157 F CA 1.236 59.207 58.000 -0.048 0.000 1.239 157 F CB -0.704 38.222 39.000 -0.125 0.000 0.991 157 F HN 0.074 nan 8.300 nan 0.000 0.474 158 L N -1.044 120.146 121.223 -0.054 0.000 2.046 158 L HA -0.258 4.087 4.340 0.009 0.000 0.208 158 L C 2.501 179.302 176.870 -0.114 0.000 1.077 158 L CA 1.788 56.531 54.840 -0.162 0.000 0.747 158 L CB -1.193 40.842 42.059 -0.041 0.000 0.896 158 L HN 0.265 nan 8.230 nan 0.000 0.432 159 Y N 0.662 120.905 120.300 -0.096 0.000 2.181 159 Y HA -0.261 4.294 4.550 0.009 0.000 0.288 159 Y C 2.517 178.363 175.900 -0.090 0.000 1.146 159 Y CA 1.649 59.701 58.100 -0.080 0.000 1.164 159 Y CB -0.213 38.227 38.460 -0.034 0.000 0.982 159 Y HN 0.038 nan 8.280 nan 0.000 0.515 160 M N -0.417 119.062 119.600 -0.203 0.000 2.254 160 M HA -0.072 4.414 4.480 0.009 0.000 0.265 160 M C 2.400 178.529 176.300 -0.285 0.000 1.066 160 M CA 1.367 56.498 55.300 -0.282 0.000 1.123 160 M CB -0.341 32.253 32.600 -0.010 0.000 1.388 160 M HN 0.432 nan 8.290 nan 0.000 0.425 161 A N 0.589 123.227 122.820 -0.304 0.000 1.930 161 A HA -0.065 4.260 4.320 0.009 0.000 0.215 161 A C 1.766 179.066 177.584 -0.474 0.000 1.176 161 A CA 1.330 53.115 52.037 -0.420 0.000 0.632 161 A CB -0.298 18.345 19.000 -0.594 0.000 0.819 161 A HN 0.457 nan 8.150 nan 0.000 0.445 162 N N -2.035 116.406 118.700 -0.432 0.000 2.294 162 N HA 0.170 4.916 4.740 0.009 0.000 0.186 162 N C 1.227 176.559 175.510 -0.298 0.000 1.107 162 N CA 1.074 53.897 53.050 -0.378 0.000 0.884 162 N CB 0.809 39.089 38.487 -0.345 0.000 1.030 162 N HN 0.582 nan 8.380 nan 0.000 0.482 163 G N 0.777 109.363 108.800 -0.357 0.000 2.225 163 G HA2 -0.275 3.690 3.960 0.009 0.000 0.254 163 G HA3 -0.275 3.690 3.960 0.009 0.000 0.254 163 G C 0.096 174.872 174.900 -0.207 0.000 0.988 163 G CA 0.643 45.537 45.100 -0.343 0.000 0.625 163 G HN 0.422 nan 8.290 nan 0.000 0.527 164 V N -2.103 117.750 119.914 -0.102 0.000 2.680 164 V HA 0.812 4.938 4.120 0.009 0.000 0.309 164 V C 0.236 176.435 176.094 0.175 0.000 1.052 164 V CA -0.764 61.571 62.300 0.058 0.000 0.908 164 V CB 1.966 33.788 31.823 -0.002 0.000 1.001 164 V HN 0.481 nan 8.190 nan 0.000 0.431 165 E N 5.526 125.880 120.200 0.256 0.000 2.558 165 E HA 0.160 4.515 4.350 0.009 0.000 0.255 165 E C -2.071 174.567 176.600 0.064 0.000 0.968 165 E CA -1.062 55.424 56.400 0.145 0.000 0.939 165 E CB 0.749 30.460 29.700 0.019 0.000 0.921 165 E HN 0.758 nan 8.360 nan 0.000 0.477 166 P HA -0.009 nan 4.420 nan 0.000 0.274 166 P C -0.611 176.698 177.300 0.014 0.000 1.237 166 P CA -0.470 62.642 63.100 0.020 0.000 0.793 166 P CB 1.083 32.798 31.700 0.025 0.000 0.977 167 S N 1.902 117.605 115.700 0.005 0.000 2.569 167 S HA 0.075 4.550 4.470 0.009 0.000 0.274 167 S C -1.297 173.310 174.600 0.012 0.000 1.353 167 S CA -0.639 57.563 58.200 0.004 0.000 1.023 167 S CB -0.550 62.650 63.200 -0.001 0.000 0.876 167 S HN 0.394 nan 8.310 nan 0.000 0.540 168 P HA -0.095 nan 4.420 nan 0.000 0.217 168 P C 0.980 178.292 177.300 0.020 0.000 1.150 168 P CA 1.314 64.424 63.100 0.017 0.000 0.832 168 P CB -0.052 31.656 31.700 0.013 0.000 0.787 169 E N 0.349 120.556 120.200 0.012 0.000 2.058 169 E HA -0.213 4.142 4.350 0.009 0.000 0.194 169 E C 2.403 179.013 176.600 0.017 0.000 0.997 169 E CA 1.453 57.859 56.400 0.010 0.000 0.801 169 E CB -0.868 28.832 29.700 -0.001 0.000 0.746 169 E HN 0.368 nan 8.360 nan 0.000 0.450 170 Q N -0.131 119.679 119.800 0.017 0.000 2.050 170 Q HA -0.141 4.204 4.340 0.009 0.000 0.202 170 Q C 2.239 178.267 176.000 0.047 0.000 0.980 170 Q CA 1.572 57.390 55.803 0.025 0.000 0.840 170 Q CB -0.254 28.492 28.738 0.014 0.000 0.898 170 Q HN 0.346 nan 8.270 nan 0.000 0.424 171 A N 0.948 123.797 122.820 0.049 0.000 1.902 171 A HA -0.200 4.125 4.320 0.009 0.000 0.217 171 A C 1.965 179.596 177.584 0.079 0.000 1.181 171 A CA 1.364 53.444 52.037 0.070 0.000 0.623 171 A CB -0.381 18.658 19.000 0.065 0.000 0.818 171 A HN 0.206 nan 8.150 nan 0.000 0.443 172 R N -1.358 119.178 120.500 0.060 0.000 2.115 172 R HA -0.065 4.280 4.340 0.009 0.000 0.230 172 R C 2.063 178.398 176.300 0.059 0.000 1.111 172 R CA 1.244 57.380 56.100 0.060 0.000 0.976 172 R CB -0.436 29.887 30.300 0.039 0.000 0.870 172 R HN 0.484 nan 8.270 nan 0.000 0.445 173 L N 0.500 121.752 121.223 0.049 0.000 2.027 173 L HA -0.142 4.203 4.340 0.009 0.000 0.206 173 L C 2.289 179.201 176.870 0.069 0.000 1.074 173 L CA 1.667 56.532 54.840 0.042 0.000 0.745 173 L CB -0.389 41.687 42.059 0.029 0.000 0.898 173 L HN 0.086 nan 8.230 nan 0.000 0.433 174 M N -0.450 119.208 119.600 0.096 0.000 2.117 174 M HA -0.200 4.285 4.480 0.009 0.000 0.262 174 M C 1.866 178.239 176.300 0.122 0.000 1.065 174 M CA 1.895 57.272 55.300 0.129 0.000 1.114 174 M CB -0.755 31.938 32.600 0.156 0.000 1.361 174 M HN 0.370 nan 8.290 nan 0.000 0.408 175 D N -0.346 120.129 120.400 0.126 0.000 2.104 175 D HA -0.097 4.548 4.640 0.009 0.000 0.194 175 D C 1.894 178.283 176.300 0.149 0.000 0.994 175 D CA 1.848 55.941 54.000 0.155 0.000 0.830 175 D CB -0.183 40.710 40.800 0.155 0.000 0.959 175 D HN 0.458 nan 8.370 nan 0.000 0.452 176 A N 0.531 123.417 122.820 0.110 0.000 1.883 176 A HA -0.041 4.284 4.320 0.009 0.000 0.217 176 A C 2.375 180.025 177.584 0.110 0.000 1.186 176 A CA 2.530 54.622 52.037 0.092 0.000 0.624 176 A CB -1.164 17.866 19.000 0.049 0.000 0.822 176 A HN 0.305 nan 8.150 nan 0.000 0.444 177 A N -0.209 122.675 122.820 0.106 0.000 1.883 177 A HA -0.079 4.247 4.320 0.009 0.000 0.217 177 A C 2.185 179.888 177.584 0.199 0.000 1.186 177 A CA 1.574 53.699 52.037 0.146 0.000 0.624 177 A CB -0.710 18.356 19.000 0.109 0.000 0.822 177 A HN 0.492 nan 8.150 nan 0.000 0.444 178 L N -0.647 120.636 121.223 0.100 0.000 2.042 178 L HA -0.222 4.124 4.340 0.009 0.000 0.210 178 L C 2.504 179.520 176.870 0.243 0.000 1.076 178 L CA 1.477 56.330 54.840 0.022 0.000 0.749 178 L CB -0.627 41.287 42.059 -0.242 0.000 0.893 178 L HN 0.384 nan 8.230 nan 0.000 0.432 179 I N -0.340 120.408 120.570 0.296 0.000 2.286 179 I HA -0.300 3.876 4.170 0.009 0.000 0.248 179 I C 2.378 178.683 176.117 0.314 0.000 1.115 179 I CA 1.290 62.798 61.300 0.347 0.000 1.392 179 I CB -0.183 37.964 38.000 0.244 0.000 1.065 179 I HN 0.223 nan 8.210 nan 0.000 0.418 180 L N -0.439 120.909 121.223 0.208 0.000 2.201 180 L HA -0.191 4.155 4.340 0.009 0.000 0.212 180 L C 1.922 178.812 176.870 0.034 0.000 1.105 180 L CA 1.227 56.117 54.840 0.083 0.000 0.775 180 L CB -0.532 41.515 42.059 -0.020 0.000 0.913 180 L HN 0.328 nan 8.230 nan 0.000 0.440 181 H N -1.690 117.385 119.070 0.009 0.000 2.622 181 H HA 0.251 4.812 4.556 0.009 0.000 0.269 181 H C 2.047 177.416 175.328 0.069 0.000 0.977 181 H CA 0.412 56.373 56.048 -0.144 0.000 1.179 181 H CB 0.212 29.656 29.762 -0.530 0.000 1.458 181 H HN 0.177 nan 8.280 nan 0.000 0.531 182 A N 0.438 123.434 122.820 0.292 0.000 1.948 182 A HA -0.128 4.198 4.320 0.009 0.000 0.220 182 A C 0.878 178.475 177.584 0.021 0.000 1.177 182 A CA 1.855 54.021 52.037 0.215 0.000 0.636 182 A CB -0.002 19.188 19.000 0.317 0.000 0.815 182 A HN 0.412 nan 8.150 nan 0.000 0.449 183 E N -2.589 117.607 120.200 -0.007 0.000 2.372 183 E HA 0.471 4.826 4.350 0.009 0.000 0.279 183 E C -0.972 175.727 176.600 0.166 0.000 0.946 183 E CA -0.620 55.684 56.400 -0.161 0.000 0.769 183 E CB 0.755 30.009 29.700 -0.742 0.000 1.230 183 E HN 0.249 nan 8.360 nan 0.000 0.442 184 H N 3.176 122.292 119.070 0.078 0.000 3.549 184 H HA 0.323 4.884 4.556 0.009 0.000 0.200 184 H C 0.278 175.662 175.328 0.093 0.000 1.260 184 H CA 0.415 56.566 56.048 0.171 0.000 1.307 184 H CB 0.069 29.993 29.762 0.271 0.000 2.553 184 H HN 0.952 nan 8.280 nan 0.000 0.525 185 G N 0.898 109.648 108.800 -0.083 0.000 2.564 185 G HA2 -0.345 3.620 3.960 0.009 0.000 0.273 185 G HA3 -0.345 3.620 3.960 0.009 0.000 0.273 185 G C -0.219 174.361 174.900 -0.533 0.000 1.242 185 G CA 0.280 45.234 45.100 -0.243 0.000 0.951 185 G HN 0.276 nan 8.290 nan 0.000 0.564 186 F N 2.851 122.812 119.950 0.018 0.000 2.759 186 F HA 0.321 4.853 4.527 0.009 0.000 0.322 186 F C 1.252 177.099 175.800 0.077 0.000 1.199 186 F CA -0.146 57.905 58.000 0.085 0.000 1.272 186 F CB -0.548 38.610 39.000 0.264 0.000 1.467 186 F HN 0.644 nan 8.300 nan 0.000 0.561 187 N N 0.052 118.845 118.700 0.154 0.000 2.288 187 N HA 0.195 4.940 4.740 0.009 0.000 0.237 187 N C 1.409 176.952 175.510 0.056 0.000 1.311 187 N CA 0.256 53.383 53.050 0.128 0.000 0.909 187 N CB 0.537 39.215 38.487 0.319 0.000 1.167 187 N HN 0.164 nan 8.380 nan 0.000 0.476 188 A N 0.188 122.847 122.820 -0.268 0.000 1.927 188 A HA -0.271 4.055 4.320 0.009 0.000 0.220 188 A C 2.255 179.822 177.584 -0.029 0.000 1.185 188 A CA 2.543 54.433 52.037 -0.244 0.000 0.639 188 A CB -1.620 17.040 19.000 -0.567 0.000 0.820 188 A HN 0.858 nan 8.150 nan 0.000 0.451 189 S N -1.745 114.031 115.700 0.126 0.000 2.377 189 S HA -0.102 4.373 4.470 0.009 0.000 0.223 189 S C 1.881 176.554 174.600 0.122 0.000 1.030 189 S CA 1.675 60.028 58.200 0.256 0.000 0.970 189 S CB -1.074 62.514 63.200 0.648 0.000 0.830 189 S HN 0.460 nan 8.310 nan 0.000 0.473 190 T N 1.701 116.458 114.554 0.339 0.000 2.746 190 T HA 0.024 4.380 4.350 0.009 0.000 0.267 190 T C 1.286 176.055 174.700 0.114 0.000 1.039 190 T CA 1.475 63.695 62.100 0.200 0.000 1.142 190 T CB -0.592 68.289 68.868 0.022 0.000 0.866 190 T HN 0.506 nan 8.240 nan 0.000 0.444 191 F N 1.656 121.639 119.950 0.054 0.000 2.146 191 F HA -0.155 4.377 4.527 0.009 0.000 0.298 191 F C 2.441 178.191 175.800 -0.083 0.000 1.096 191 F CA 1.154 59.184 58.000 0.050 0.000 1.275 191 F CB -0.390 38.602 39.000 -0.012 0.000 1.008 191 F HN 0.051 nan 8.300 nan 0.000 0.480 192 T N 0.555 114.967 114.554 -0.237 0.000 2.746 192 T HA -0.181 4.175 4.350 0.009 0.000 0.267 192 T C 2.168 176.669 174.700 -0.331 0.000 1.039 192 T CA 1.274 63.171 62.100 -0.339 0.000 1.142 192 T CB -0.696 68.063 68.868 -0.182 0.000 0.866 192 T HN 0.398 nan 8.240 nan 0.000 0.444 193 A N 1.576 124.219 122.820 -0.294 0.000 1.902 193 A HA -0.056 4.269 4.320 0.009 0.000 0.217 193 A C 2.199 179.691 177.584 -0.154 0.000 1.181 193 A CA 1.150 53.030 52.037 -0.262 0.000 0.623 193 A CB -0.603 18.178 19.000 -0.365 0.000 0.818 193 A HN 0.390 nan 8.150 nan 0.000 0.443 194 I N -0.025 120.443 120.570 -0.170 0.000 2.252 194 I HA -0.199 3.977 4.170 0.009 0.000 0.245 194 I C 2.950 178.863 176.117 -0.339 0.000 1.102 194 I CA 1.243 62.430 61.300 -0.188 0.000 1.385 194 I CB -1.715 36.202 38.000 -0.138 0.000 1.064 194 I HN 0.359 nan 8.210 nan 0.000 0.414 195 A N 1.164 123.649 122.820 -0.557 0.000 1.892 195 A HA -0.207 4.118 4.320 0.009 0.000 0.218 195 A C 2.594 180.017 177.584 -0.269 0.000 1.188 195 A CA 2.492 54.213 52.037 -0.527 0.000 0.631 195 A CB -0.910 17.675 19.000 -0.691 0.000 0.822 195 A HN 0.420 nan 8.150 nan 0.000 0.447 196 A N -1.519 121.180 122.820 -0.202 0.000 1.877 196 A HA -0.063 4.263 4.320 0.009 0.000 0.216 196 A C 2.134 179.708 177.584 -0.017 0.000 1.186 196 A CA 1.525 53.504 52.037 -0.097 0.000 0.620 196 A CB -0.771 18.184 19.000 -0.075 0.000 0.822 196 A HN 0.720 nan 8.150 nan 0.000 0.443 197 F N 1.788 121.664 119.950 -0.124 0.000 2.269 197 F HA -0.169 4.363 4.527 0.009 0.000 0.301 197 F C 2.502 178.302 175.800 -0.001 0.000 1.082 197 F CA 1.577 59.547 58.000 -0.048 0.000 1.360 197 F CB 0.031 39.016 39.000 -0.025 0.000 1.041 197 F HN 0.331 nan 8.300 nan 0.000 0.512 198 S N -1.086 114.530 115.700 -0.140 0.000 2.547 198 S HA -0.163 4.313 4.470 0.009 0.000 0.235 198 S C 1.599 176.113 174.600 -0.143 0.000 0.980 198 S CA 1.074 59.209 58.200 -0.108 0.000 0.941 198 S CB -1.289 61.886 63.200 -0.042 0.000 0.763 198 S HN 0.525 nan 8.310 nan 0.000 0.532 199 T N -1.470 112.985 114.554 -0.166 0.000 3.122 199 T HA 0.331 4.686 4.350 0.009 0.000 0.250 199 T C 0.271 174.871 174.700 -0.167 0.000 1.067 199 T CA 0.113 62.137 62.100 -0.128 0.000 0.966 199 T CB -0.683 68.135 68.868 -0.084 0.000 1.002 199 T HN 0.511 nan 8.240 nan 0.000 0.542 200 E N 0.405 120.410 120.200 -0.325 0.000 2.791 200 E HA -0.178 4.177 4.350 0.009 0.000 0.271 200 E C 0.130 176.648 176.600 -0.137 0.000 1.044 200 E CA 0.626 56.816 56.400 -0.349 0.000 0.814 200 E CB -2.081 27.498 29.700 -0.202 0.000 1.400 200 E HN 0.623 nan 8.360 nan 0.000 0.423 201 T N 0.828 115.339 114.554 -0.071 0.000 2.726 201 T HA 0.061 4.416 4.350 0.009 0.000 0.294 201 T C 0.324 175.118 174.700 0.157 0.000 1.013 201 T CA -0.068 62.058 62.100 0.044 0.000 0.996 201 T CB 0.607 69.503 68.868 0.046 0.000 1.016 201 T HN 0.292 nan 8.240 nan 0.000 0.529 202 D N 1.914 122.404 120.400 0.149 0.000 2.358 202 D HA 0.007 4.652 4.640 0.009 0.000 0.244 202 D C 1.428 177.807 176.300 0.132 0.000 1.163 202 D CA -0.637 53.464 54.000 0.167 0.000 0.945 202 D CB 0.777 41.690 40.800 0.189 0.000 1.152 202 D HN 0.359 nan 8.370 nan 0.000 0.451 203 L N 0.975 122.186 121.223 -0.019 0.000 2.042 203 L HA -0.209 4.137 4.340 0.009 0.000 0.210 203 L C 2.195 178.967 176.870 -0.164 0.000 1.076 203 L CA 1.530 56.263 54.840 -0.179 0.000 0.749 203 L CB -0.945 40.891 42.059 -0.372 0.000 0.893 203 L HN 0.490 nan 8.230 nan 0.000 0.432 204 Y N -1.034 119.333 120.300 0.110 0.000 2.181 204 Y HA -0.208 4.347 4.550 0.008 0.000 0.288 204 Y C 2.730 178.686 175.900 0.093 0.000 1.146 204 Y CA 1.445 59.625 58.100 0.134 0.000 1.164 204 Y CB -0.930 37.610 38.460 0.134 0.000 0.982 204 Y HN 0.149 nan 8.280 nan 0.000 0.515 205 S N 0.081 115.907 115.700 0.210 0.000 2.359 205 S HA -0.272 4.204 4.470 0.009 0.000 0.224 205 S C 2.356 176.987 174.600 0.052 0.000 1.035 205 S CA 1.192 59.462 58.200 0.117 0.000 1.018 205 S CB -0.739 62.519 63.200 0.097 0.000 0.876 205 S HN 0.543 nan 8.310 nan 0.000 0.448 206 A N 1.344 124.190 122.820 0.044 0.000 1.933 206 A HA -0.050 4.275 4.320 0.009 0.000 0.218 206 A C 1.966 179.473 177.584 -0.128 0.000 1.175 206 A CA 1.148 53.170 52.037 -0.025 0.000 0.628 206 A CB -0.489 18.521 19.000 0.016 0.000 0.814 206 A HN 0.420 nan 8.150 nan 0.000 0.444 207 I N -0.271 120.258 120.570 -0.069 0.000 2.406 207 I HA -0.105 4.071 4.170 0.009 0.000 0.249 207 I C 2.379 178.463 176.117 -0.054 0.000 1.122 207 I CA 1.584 62.825 61.300 -0.099 0.000 1.431 207 I CB -1.849 36.221 38.000 0.116 0.000 1.087 207 I HN 0.219 nan 8.210 nan 0.000 0.424 208 T N 1.588 116.174 114.554 0.054 0.000 2.720 208 T HA -0.142 4.214 4.350 0.009 0.000 0.268 208 T C 2.054 176.728 174.700 -0.044 0.000 1.037 208 T CA 1.615 63.746 62.100 0.053 0.000 1.144 208 T CB -0.206 68.711 68.868 0.081 0.000 0.864 208 T HN 0.432 nan 8.240 nan 0.000 0.444 209 A N 1.318 124.082 122.820 -0.093 0.000 1.898 209 A HA 0.215 4.540 4.320 0.009 0.000 0.216 209 A C 2.649 180.100 177.584 -0.222 0.000 1.181 209 A CA 1.729 53.687 52.037 -0.132 0.000 0.620 209 A CB -1.077 17.844 19.000 -0.132 0.000 0.819 209 A HN 0.500 nan 8.150 nan 0.000 0.442 210 A N -0.491 122.081 122.820 -0.413 0.000 1.877 210 A HA -0.040 4.286 4.320 0.009 0.000 0.216 210 A C 2.236 179.515 177.584 -0.508 0.000 1.186 210 A CA 1.871 53.461 52.037 -0.746 0.000 0.620 210 A CB -1.045 16.896 19.000 -1.764 0.000 0.822 210 A HN 0.396 nan 8.150 nan 0.000 0.443 211 V N -0.081 119.628 119.914 -0.342 0.000 2.343 211 V HA -0.269 3.856 4.120 0.009 0.000 0.247 211 V C 3.070 179.179 176.094 0.024 0.000 1.051 211 V CA 1.950 64.268 62.300 0.030 0.000 1.036 211 V CB -1.262 30.643 31.823 0.136 0.000 0.654 211 V HN 0.640 nan 8.190 nan 0.000 0.451 212 A N -0.724 122.078 122.820 -0.030 0.000 1.892 212 A HA -0.286 4.040 4.320 0.009 0.000 0.218 212 A C 2.574 180.154 177.584 -0.006 0.000 1.188 212 A CA 2.577 54.601 52.037 -0.022 0.000 0.631 212 A CB -0.847 18.128 19.000 -0.041 0.000 0.822 212 A HN 0.503 nan 8.150 nan 0.000 0.447 213 S N -1.017 114.677 115.700 -0.010 0.000 2.357 213 S HA -0.103 4.372 4.470 0.009 0.000 0.221 213 S C 1.915 176.622 174.600 0.178 0.000 1.031 213 S CA 1.309 59.539 58.200 0.049 0.000 0.982 213 S CB -0.444 62.765 63.200 0.015 0.000 0.853 213 S HN 0.467 nan 8.310 nan 0.000 0.458 214 L N 2.370 123.711 121.223 0.198 0.000 2.127 214 L HA -0.028 4.318 4.340 0.009 0.000 0.211 214 L C 2.250 179.116 176.870 -0.007 0.000 1.089 214 L CA 1.992 56.896 54.840 0.107 0.000 0.757 214 L CB -0.680 41.450 42.059 0.119 0.000 0.899 214 L HN 0.318 nan 8.230 nan 0.000 0.434 215 K N -0.265 120.151 120.400 0.027 0.000 2.152 215 K HA -0.061 4.265 4.320 0.009 0.000 0.206 215 K C 0.973 177.550 176.600 -0.039 0.000 1.048 215 K CA 0.702 56.974 56.287 -0.026 0.000 0.933 215 K CB -0.516 31.950 32.500 -0.056 0.000 0.721 215 K HN 0.460 nan 8.250 nan 0.000 0.447 216 G N 1.726 110.537 108.800 0.018 0.000 2.414 216 G HA2 0.009 3.975 3.960 0.009 0.000 0.236 216 G HA3 0.009 3.975 3.960 0.009 0.000 0.236 216 G C -1.744 173.189 174.900 0.054 0.000 1.293 216 G CA -1.033 44.084 45.100 0.029 0.000 0.869 216 G HN 0.186 nan 8.290 nan 0.000 0.556 217 P HA -0.044 nan 4.420 nan 0.000 0.229 217 P C 1.440 178.796 177.300 0.094 0.000 1.160 217 P CA 0.479 63.619 63.100 0.065 0.000 0.777 217 P CB 0.379 32.106 31.700 0.046 0.000 0.814 218 R N -1.641 118.913 120.500 0.089 0.000 2.189 218 R HA -0.071 4.274 4.340 0.009 0.000 0.218 218 R C 1.855 178.251 176.300 0.160 0.000 1.074 218 R CA 0.943 57.100 56.100 0.097 0.000 0.991 218 R CB -0.381 29.954 30.300 0.058 0.000 0.883 218 R HN 0.381 nan 8.270 nan 0.000 0.457 219 H N -1.384 117.710 119.070 0.039 0.000 3.980 219 H HA 0.243 4.804 4.556 0.009 0.000 0.225 219 H C 1.585 176.953 175.328 0.068 0.000 1.531 219 H CA 0.607 56.680 56.048 0.041 0.000 1.357 219 H CB -0.478 29.292 29.762 0.014 0.000 0.873 219 H HN -0.064 nan 8.280 nan 0.000 0.645 220 G N -0.807 107.757 108.800 -0.393 0.000 2.470 220 G HA2 -0.149 3.817 3.960 0.009 0.000 0.220 220 G HA3 -0.149 3.817 3.960 0.009 0.000 0.220 220 G C 1.526 176.442 174.900 0.025 0.000 1.121 220 G CA 0.704 45.584 45.100 -0.367 0.000 0.766 220 G HN 0.633 nan 8.290 nan 0.000 0.553 221 G N 0.761 109.584 108.800 0.037 0.000 2.559 221 G HA2 0.118 4.083 3.960 0.009 0.000 0.216 221 G HA3 0.118 4.083 3.960 0.009 0.000 0.216 221 G C 1.841 176.827 174.900 0.143 0.000 1.126 221 G CA 1.155 46.308 45.100 0.088 0.000 0.778 221 G HN 0.573 nan 8.290 nan 0.000 0.543 222 A N 1.000 123.918 122.820 0.164 0.000 2.024 222 A HA -0.123 4.202 4.320 0.009 0.000 0.220 222 A C 2.244 179.962 177.584 0.223 0.000 1.164 222 A CA 1.586 53.732 52.037 0.181 0.000 0.643 222 A CB -0.433 18.682 19.000 0.192 0.000 0.806 222 A HN 0.358 nan 8.150 nan 0.000 0.451 223 N N 0.594 119.472 118.700 0.296 0.000 2.053 223 N HA -0.265 4.481 4.740 0.009 0.000 0.200 223 N C 1.786 177.553 175.510 0.428 0.000 1.041 223 N CA 2.329 55.615 53.050 0.394 0.000 0.882 223 N CB -0.485 38.305 38.487 0.505 0.000 1.080 223 N HN 0.841 nan 8.380 nan 0.000 0.481 224 E N -0.003 120.412 120.200 0.360 0.000 2.208 224 E HA 0.041 4.396 4.350 0.009 0.000 0.193 224 E C 1.909 178.589 176.600 0.134 0.000 0.988 224 E CA 0.959 57.488 56.400 0.216 0.000 0.828 224 E CB -0.186 29.539 29.700 0.042 0.000 0.763 224 E HN 0.347 nan 8.360 nan 0.000 0.478 225 A N 1.741 124.643 122.820 0.136 0.000 1.902 225 A HA -0.119 4.206 4.320 0.009 0.000 0.217 225 A C 2.511 180.144 177.584 0.082 0.000 1.181 225 A CA 1.521 53.618 52.037 0.100 0.000 0.623 225 A CB -0.854 18.211 19.000 0.109 0.000 0.818 225 A HN 0.192 nan 8.150 nan 0.000 0.443 226 V N -0.635 119.336 119.914 0.094 0.000 2.332 226 V HA -0.292 3.833 4.120 0.009 0.000 0.248 226 V C 2.571 178.648 176.094 -0.028 0.000 1.055 226 V CA 2.385 64.689 62.300 0.008 0.000 1.038 226 V CB -0.648 31.151 31.823 -0.039 0.000 0.651 226 V HN 0.671 nan 8.190 nan 0.000 0.450 227 M N -0.118 119.531 119.600 0.083 0.000 2.175 227 M HA -0.081 4.405 4.480 0.009 0.000 0.264 227 M C 2.088 178.386 176.300 -0.003 0.000 1.063 227 M CA 1.698 57.052 55.300 0.091 0.000 1.119 227 M CB -0.654 32.112 32.600 0.277 0.000 1.377 227 M HN 0.085 nan 8.290 nan 0.000 0.415 228 R N -0.563 119.935 120.500 -0.003 0.000 2.091 228 R HA -0.167 4.179 4.340 0.009 0.000 0.238 228 R C 2.359 178.618 176.300 -0.070 0.000 1.136 228 R CA 2.236 58.324 56.100 -0.021 0.000 0.959 228 R CB -0.489 29.820 30.300 0.014 0.000 0.856 228 R HN 0.570 nan 8.270 nan 0.000 0.437 229 M N 0.069 119.609 119.600 -0.100 0.000 2.080 229 M HA -0.206 4.279 4.480 0.009 0.000 0.260 229 M C 1.832 177.859 176.300 -0.454 0.000 1.068 229 M CA 1.853 56.981 55.300 -0.286 0.000 1.109 229 M CB -0.120 32.337 32.600 -0.238 0.000 1.342 229 M HN 0.181 nan 8.290 nan 0.000 0.405 230 I N 0.268 120.658 120.570 -0.301 0.000 2.163 230 I HA -0.349 3.827 4.170 0.009 0.000 0.243 230 I C 2.497 178.478 176.117 -0.227 0.000 1.085 230 I CA 1.644 62.779 61.300 -0.275 0.000 1.347 230 I CB -0.676 37.222 38.000 -0.170 0.000 1.044 230 I HN 0.470 nan 8.210 nan 0.000 0.408 231 Q N 0.342 120.052 119.800 -0.150 0.000 2.084 231 Q HA -0.277 4.069 4.340 0.009 0.000 0.202 231 Q C 2.160 178.087 176.000 -0.122 0.000 0.978 231 Q CA 1.744 57.486 55.803 -0.102 0.000 0.844 231 Q CB -0.262 28.442 28.738 -0.057 0.000 0.898 231 Q HN 0.519 nan 8.270 nan 0.000 0.426 232 E N 0.958 121.066 120.200 -0.153 0.000 2.085 232 E HA -0.206 4.150 4.350 0.009 0.000 0.194 232 E C 1.904 178.384 176.600 -0.200 0.000 0.994 232 E CA 0.908 57.243 56.400 -0.108 0.000 0.801 232 E CB -0.048 29.638 29.700 -0.023 0.000 0.743 232 E HN 0.339 nan 8.360 nan 0.000 0.453 233 I N -0.306 119.979 120.570 -0.475 0.000 2.226 233 I HA -0.176 3.999 4.170 0.009 0.000 0.245 233 I C 2.142 178.155 176.117 -0.174 0.000 1.100 233 I CA 1.128 62.159 61.300 -0.449 0.000 1.374 233 I CB -0.437 37.217 38.000 -0.578 0.000 1.057 233 I HN 0.525 nan 8.210 nan 0.000 0.413 234 G N 0.613 109.323 108.800 -0.150 0.000 4.754 234 G HA2 -0.334 3.631 3.960 0.009 0.000 0.222 234 G HA3 -0.334 3.631 3.960 0.009 0.000 0.222 234 G C 0.621 175.487 174.900 -0.058 0.000 1.377 234 G CA 0.553 45.608 45.100 -0.075 0.000 0.942 234 G HN 0.517 nan 8.290 nan 0.000 0.671 235 T N -0.897 113.630 114.554 -0.044 0.000 2.887 235 T HA 0.722 5.077 4.350 0.009 0.000 0.288 235 T C -1.279 173.409 174.700 -0.021 0.000 1.021 235 T CA -0.832 61.255 62.100 -0.022 0.000 1.000 235 T CB 3.198 72.065 68.868 -0.002 0.000 1.034 235 T HN 0.239 nan 8.240 nan 0.000 0.467 236 P HA -0.087 nan 4.420 nan 0.000 0.221 236 P C 0.778 178.086 177.300 0.015 0.000 1.145 236 P CA 1.036 64.134 63.100 -0.003 0.000 0.795 236 P CB 0.229 31.934 31.700 0.008 0.000 0.775 237 E N -0.035 120.176 120.200 0.018 0.000 2.268 237 E HA -0.087 4.269 4.350 0.009 0.000 0.195 237 E C 2.005 178.630 176.600 0.041 0.000 0.995 237 E CA 0.919 57.336 56.400 0.028 0.000 0.836 237 E CB -0.469 29.246 29.700 0.025 0.000 0.763 237 E HN 0.305 nan 8.360 nan 0.000 0.491 238 R N -0.470 120.056 120.500 0.043 0.000 2.312 238 R HA 0.313 4.659 4.340 0.009 0.000 0.205 238 R C 1.874 178.247 176.300 0.122 0.000 0.904 238 R CA 0.499 56.646 56.100 0.079 0.000 1.052 238 R CB 0.303 30.648 30.300 0.074 0.000 1.014 238 R HN 0.097 nan 8.270 nan 0.000 0.503 239 A N 1.648 124.515 122.820 0.077 0.000 1.865 239 A HA -0.185 4.141 4.320 0.009 0.000 0.217 239 A C 1.985 179.681 177.584 0.186 0.000 1.191 239 A CA 1.176 53.274 52.037 0.100 0.000 0.623 239 A CB -0.274 18.746 19.000 0.033 0.000 0.826 239 A HN 0.171 nan 8.150 nan 0.000 0.444 240 R N -0.040 120.536 120.500 0.127 0.000 2.082 240 R HA -0.199 4.146 4.340 0.009 0.000 0.234 240 R C 2.313 178.688 176.300 0.125 0.000 1.136 240 R CA 1.857 58.026 56.100 0.116 0.000 0.935 240 R CB -0.566 29.778 30.300 0.074 0.000 0.842 240 R HN 0.909 nan 8.270 nan 0.000 0.430 241 E N -0.462 119.807 120.200 0.116 0.000 2.153 241 E HA -0.241 4.114 4.350 0.009 0.000 0.194 241 E C 1.889 178.552 176.600 0.105 0.000 0.988 241 E CA 1.092 57.545 56.400 0.087 0.000 0.811 241 E CB -0.593 29.151 29.700 0.073 0.000 0.746 241 E HN 0.443 nan 8.360 nan 0.000 0.466 242 W N 1.913 123.219 121.300 0.010 0.000 2.335 242 W HA -0.199 4.466 4.660 0.009 0.000 0.311 242 W C 2.117 178.643 176.519 0.012 0.000 1.213 242 W CA 1.890 59.242 57.345 0.010 0.000 1.274 242 W CB -0.194 29.273 29.460 0.012 0.000 1.148 242 W HN -0.107 nan 8.180 nan 0.000 0.498 243 V N 1.537 121.634 119.914 0.306 0.000 2.358 243 V HA -0.284 3.841 4.120 0.009 0.000 0.246 243 V C 2.622 178.697 176.094 -0.031 0.000 1.047 243 V CA 1.921 64.318 62.300 0.162 0.000 1.035 243 V CB -0.882 31.076 31.823 0.224 0.000 0.658 243 V HN 0.114 nan 8.190 nan 0.000 0.452 244 R N 1.011 121.507 120.500 -0.007 0.000 2.096 244 R HA -0.226 4.120 4.340 0.009 0.000 0.240 244 R C 2.249 178.490 176.300 -0.099 0.000 1.139 244 R CA 2.122 58.200 56.100 -0.037 0.000 0.952 244 R CB -0.729 29.563 30.300 -0.013 0.000 0.854 244 R HN 0.876 nan 8.270 nan 0.000 0.436 245 E N 0.396 120.503 120.200 -0.155 0.000 2.216 245 E HA -0.123 4.232 4.350 0.009 0.000 0.192 245 E C 1.848 178.274 176.600 -0.291 0.000 0.988 245 E CA 0.718 57.000 56.400 -0.197 0.000 0.834 245 E CB -0.063 29.519 29.700 -0.196 0.000 0.772 245 E HN 0.013 nan 8.360 nan 0.000 0.479 246 K N 1.535 121.666 120.400 -0.449 0.000 2.025 246 K HA -0.028 4.297 4.320 0.009 0.000 0.207 246 K C 1.978 178.428 176.600 -0.250 0.000 1.049 246 K CA 1.195 57.175 56.287 -0.512 0.000 0.933 246 K CB -0.237 31.761 32.500 -0.837 0.000 0.714 246 K HN 0.221 nan 8.250 nan 0.000 0.438 247 L N -0.119 121.002 121.223 -0.171 0.000 2.156 247 L HA 0.000 4.346 4.340 0.009 0.000 0.208 247 L C 2.354 179.173 176.870 -0.085 0.000 1.095 247 L CA 0.875 55.658 54.840 -0.095 0.000 0.770 247 L CB -0.464 41.560 42.059 -0.058 0.000 0.914 247 L HN 0.268 nan 8.230 nan 0.000 0.439 248 A N 1.132 123.893 122.820 -0.097 0.000 1.902 248 A HA -0.192 4.134 4.320 0.009 0.000 0.217 248 A C 1.941 179.480 177.584 -0.076 0.000 1.181 248 A CA 1.506 53.496 52.037 -0.077 0.000 0.623 248 A CB -0.367 18.587 19.000 -0.077 0.000 0.818 248 A HN 0.494 nan 8.150 nan 0.000 0.443 249 K N -0.752 119.589 120.400 -0.099 0.000 2.665 249 K HA 0.121 4.446 4.320 0.009 0.000 0.214 249 K C -0.322 176.236 176.600 -0.070 0.000 1.032 249 K CA -0.095 56.142 56.287 -0.083 0.000 1.198 249 K CB 0.113 32.555 32.500 -0.096 0.000 0.941 249 K HN 0.051 nan 8.250 nan 0.000 0.491 250 K N 1.419 121.780 120.400 -0.065 0.000 3.078 250 K HA -0.177 4.149 4.320 0.009 0.000 0.261 250 K C -0.879 175.695 176.600 -0.044 0.000 0.947 250 K CA 1.055 57.313 56.287 -0.048 0.000 0.702 250 K CB -1.360 31.119 32.500 -0.035 0.000 1.318 250 K HN 0.669 nan 8.250 nan 0.000 0.473 251 E N -0.025 120.139 120.200 -0.059 0.000 2.239 251 E HA 0.354 4.709 4.350 0.009 0.000 0.261 251 E C 0.128 176.715 176.600 -0.022 0.000 1.016 251 E CA -0.942 55.433 56.400 -0.042 0.000 0.882 251 E CB 1.114 30.777 29.700 -0.062 0.000 1.190 251 E HN 0.095 nan 8.360 nan 0.000 0.415 252 R N 0.722 121.229 120.500 0.012 0.000 2.428 252 R HA 0.364 4.709 4.340 0.009 0.000 0.294 252 R C -0.606 175.748 176.300 0.089 0.000 1.000 252 R CA -0.865 55.259 56.100 0.040 0.000 0.960 252 R CB 0.641 30.968 30.300 0.046 0.000 1.076 252 R HN 0.296 nan 8.270 nan 0.000 0.475 253 I N 3.547 124.181 120.570 0.107 0.000 2.337 253 I HA 0.084 4.259 4.170 0.009 0.000 0.291 253 I C 0.428 176.650 176.117 0.175 0.000 1.046 253 I CA 0.122 61.535 61.300 0.188 0.000 1.324 253 I CB 0.678 38.790 38.000 0.186 0.000 1.409 253 I HN 0.347 nan 8.210 nan 0.000 0.494 254 M N 4.429 124.148 119.600 0.198 0.000 2.248 254 M HA 0.211 4.697 4.480 0.009 0.000 0.337 254 M C 1.407 177.842 176.300 0.226 0.000 1.121 254 M CA 0.359 55.764 55.300 0.175 0.000 1.155 254 M CB -0.335 32.357 32.600 0.153 0.000 1.514 254 M HN 0.888 nan 8.290 nan 0.000 0.452 255 G N 2.049 110.980 108.800 0.218 0.000 2.159 255 G HA2 -0.221 3.745 3.960 0.009 0.000 0.256 255 G HA3 -0.221 3.745 3.960 0.009 0.000 0.256 255 G C -0.037 174.966 174.900 0.171 0.000 0.977 255 G CA 0.121 45.398 45.100 0.295 0.000 0.652 255 G HN 0.560 nan 8.290 nan 0.000 0.531 256 M N -0.365 119.284 119.600 0.081 0.000 2.572 256 M HA 0.613 5.098 4.480 0.009 0.000 0.299 256 M C 0.479 176.805 176.300 0.042 0.000 1.205 256 M CA 0.060 55.334 55.300 -0.043 0.000 0.876 256 M CB 2.433 34.963 32.600 -0.117 0.000 1.728 256 M HN 1.548 nan 8.290 nan 0.000 0.458 257 G N 1.210 110.049 108.800 0.065 0.000 2.705 257 G HA2 -0.062 3.903 3.960 0.009 0.000 0.686 257 G HA3 -0.062 3.903 3.960 0.009 0.000 0.686 257 G C -1.571 173.466 174.900 0.228 0.000 1.285 257 G CA -0.838 44.339 45.100 0.127 0.000 0.800 257 G HN 1.040 nan 8.290 nan 0.000 0.611 258 H N 0.834 119.975 119.070 0.118 0.000 3.121 258 H HA 0.366 4.928 4.556 0.010 0.000 0.337 258 H C 1.189 176.571 175.328 0.090 0.000 1.198 258 H CA -0.210 55.920 56.048 0.137 0.000 1.274 258 H CB 1.608 31.507 29.762 0.229 0.000 1.954 258 H HN 0.632 nan 8.280 nan 0.000 0.531 259 R N 2.448 122.885 120.500 -0.105 0.000 2.105 259 R HA -0.060 4.285 4.340 0.009 0.000 0.239 259 R C 0.755 177.124 176.300 0.115 0.000 1.135 259 R CA 2.416 58.509 56.100 -0.011 0.000 0.967 259 R CB -0.438 29.803 30.300 -0.098 0.000 0.861 259 R HN 0.362 nan 8.270 nan 0.000 0.442 260 V N -1.559 118.555 119.914 0.333 0.000 2.743 260 V HA 0.133 4.259 4.120 0.009 0.000 0.237 260 V C 0.145 176.275 176.094 0.060 0.000 1.113 260 V CA 0.021 62.394 62.300 0.121 0.000 1.141 260 V CB -0.465 31.321 31.823 -0.061 0.000 0.873 260 V HN -0.000 nan 8.190 nan 0.000 0.486 261 Y N 2.305 122.698 120.300 0.154 0.000 2.605 261 Y HA 0.196 4.751 4.550 0.009 0.000 0.336 261 Y C 1.054 177.004 175.900 0.084 0.000 1.111 261 Y CA -0.040 58.049 58.100 -0.017 0.000 1.422 261 Y CB -0.136 38.194 38.460 -0.217 0.000 1.193 261 Y HN 0.156 nan 8.280 nan 0.000 0.526 262 K N 2.957 123.489 120.400 0.219 0.000 2.981 262 K HA 0.663 4.988 4.320 0.009 0.000 0.213 262 K C -0.461 176.178 176.600 0.064 0.000 1.154 262 K CA -0.131 56.281 56.287 0.208 0.000 1.111 262 K CB 0.205 32.802 32.500 0.162 0.000 0.975 262 K HN 0.668 nan 8.250 nan 0.000 0.462 263 A N 0.058 122.777 122.820 -0.167 0.000 2.566 263 A HA 0.362 4.688 4.320 0.009 0.000 0.290 263 A C -1.561 175.633 177.584 -0.649 0.000 1.071 263 A CA -0.900 50.642 52.037 -0.824 0.000 0.658 263 A CB 0.250 19.032 19.000 -0.363 0.000 1.285 263 A HN 0.261 nan 8.150 nan 0.000 0.427 264 F N 1.791 121.263 119.950 -0.797 0.000 2.612 264 F HA 0.104 4.637 4.527 0.010 0.000 0.389 264 F C 0.886 176.425 175.800 -0.434 0.000 1.055 264 F CA 1.042 58.830 58.000 -0.355 0.000 1.232 264 F CB 0.473 39.338 39.000 -0.225 0.000 1.044 264 F HN 0.584 nan 8.300 nan 0.000 0.560 265 D N 8.798 128.936 120.400 -0.437 0.000 2.382 265 D HA 0.013 4.658 4.640 0.009 0.000 0.259 265 D C -1.391 174.718 176.300 -0.319 0.000 1.224 265 D CA -1.715 51.868 54.000 -0.696 0.000 0.894 265 D CB 1.251 41.770 40.800 -0.468 0.000 1.127 265 D HN 0.266 nan 8.370 nan 0.000 0.487 266 P HA -0.161 nan 4.420 nan 0.000 0.220 266 P C 0.972 178.198 177.300 -0.124 0.000 1.144 266 P CA 1.008 63.992 63.100 -0.193 0.000 0.800 266 P CB 0.414 31.994 31.700 -0.201 0.000 0.772 267 R N -0.044 120.366 120.500 -0.150 0.000 2.075 267 R HA 0.106 4.451 4.340 0.009 0.000 0.226 267 R C 2.627 178.903 176.300 -0.040 0.000 1.114 267 R CA 1.152 57.181 56.100 -0.118 0.000 0.972 267 R CB -0.980 29.211 30.300 -0.183 0.000 0.869 267 R HN 0.111 nan 8.270 nan 0.000 0.437 268 A N 1.172 124.003 122.820 0.018 0.000 1.933 268 A HA -0.091 4.235 4.320 0.009 0.000 0.218 268 A C 2.383 180.183 177.584 0.360 0.000 1.175 268 A CA 1.764 53.941 52.037 0.233 0.000 0.628 268 A CB -1.255 17.838 19.000 0.155 0.000 0.814 268 A HN 0.454 nan 8.150 nan 0.000 0.444 269 G N -0.313 108.686 108.800 0.332 0.000 2.491 269 G HA2 -0.208 3.758 3.960 0.009 0.000 0.218 269 G HA3 -0.208 3.758 3.960 0.009 0.000 0.218 269 G C 1.537 176.416 174.900 -0.035 0.000 1.180 269 G CA 1.500 46.650 45.100 0.084 0.000 0.774 269 G HN 0.349 nan 8.290 nan 0.000 0.562 270 V N 0.885 120.776 119.914 -0.037 0.000 2.295 270 V HA -0.124 4.002 4.120 0.009 0.000 0.246 270 V C 2.927 178.985 176.094 -0.060 0.000 1.049 270 V CA 1.574 63.837 62.300 -0.062 0.000 1.024 270 V CB -0.510 31.276 31.823 -0.062 0.000 0.648 270 V HN 0.338 nan 8.190 nan 0.000 0.447 271 L N -0.078 121.130 121.223 -0.024 0.000 2.083 271 L HA -0.165 4.180 4.340 0.009 0.000 0.209 271 L C 2.762 179.573 176.870 -0.098 0.000 1.083 271 L CA 1.622 56.451 54.840 -0.018 0.000 0.752 271 L CB -0.633 41.462 42.059 0.061 0.000 0.899 271 L HN 0.413 nan 8.230 nan 0.000 0.433 272 E N 1.174 121.224 120.200 -0.249 0.000 2.097 272 E HA -0.264 4.091 4.350 0.009 0.000 0.196 272 E C 2.005 178.433 176.600 -0.286 0.000 1.000 272 E CA 1.626 57.618 56.400 -0.679 0.000 0.804 272 E CB 0.102 29.389 29.700 -0.687 0.000 0.740 272 E HN 0.474 nan 8.360 nan 0.000 0.454 273 K N 0.013 120.300 120.400 -0.189 0.000 2.097 273 K HA -0.030 4.295 4.320 0.009 0.000 0.205 273 K C 2.428 178.937 176.600 -0.151 0.000 1.050 273 K CA 1.024 57.221 56.287 -0.150 0.000 0.938 273 K CB -0.096 32.332 32.500 -0.119 0.000 0.718 273 K HN 0.150 nan 8.250 nan 0.000 0.442 274 L N 0.466 121.614 121.223 -0.125 0.000 2.093 274 L HA -0.134 4.212 4.340 0.009 0.000 0.208 274 L C 2.586 179.375 176.870 -0.135 0.000 1.085 274 L CA 1.016 55.790 54.840 -0.109 0.000 0.755 274 L CB -0.611 41.401 42.059 -0.078 0.000 0.904 274 L HN 0.198 nan 8.230 nan 0.000 0.435 275 A N -0.010 122.732 122.820 -0.130 0.000 1.933 275 A HA -0.220 4.106 4.320 0.009 0.000 0.218 275 A C 2.471 179.825 177.584 -0.384 0.000 1.175 275 A CA 1.464 53.439 52.037 -0.103 0.000 0.628 275 A CB -0.542 18.539 19.000 0.134 0.000 0.814 275 A HN 0.296 nan 8.150 nan 0.000 0.444 276 R N -0.381 119.778 120.500 -0.569 0.000 2.096 276 R HA -0.057 4.288 4.340 0.009 0.000 0.235 276 R C 1.935 177.940 176.300 -0.492 0.000 1.127 276 R CA 1.413 56.957 56.100 -0.925 0.000 0.968 276 R CB -0.347 29.643 30.300 -0.517 0.000 0.861 276 R HN 0.563 nan 8.270 nan 0.000 0.440 277 L N -0.049 121.000 121.223 -0.290 0.000 2.056 277 L HA -0.127 4.218 4.340 0.009 0.000 0.207 277 L C 2.560 179.335 176.870 -0.158 0.000 1.078 277 L CA 0.861 55.590 54.840 -0.185 0.000 0.749 277 L CB -0.552 41.431 42.059 -0.127 0.000 0.901 277 L HN 0.141 nan 8.230 nan 0.000 0.433 278 V N 0.072 119.894 119.914 -0.153 0.000 2.407 278 V HA -0.244 3.881 4.120 0.009 0.000 0.248 278 V C 2.574 178.600 176.094 -0.113 0.000 1.055 278 V CA 1.856 64.092 62.300 -0.106 0.000 1.049 278 V CB -0.243 31.535 31.823 -0.074 0.000 0.662 278 V HN 0.369 nan 8.190 nan 0.000 0.455 279 A N -0.293 122.412 122.820 -0.191 0.000 1.902 279 A HA -0.113 4.213 4.320 0.009 0.000 0.217 279 A C 1.461 178.978 177.584 -0.111 0.000 1.181 279 A CA 1.365 53.309 52.037 -0.155 0.000 0.623 279 A CB -0.482 18.326 19.000 -0.320 0.000 0.818 279 A HN 0.773 nan 8.150 nan 0.000 0.443 286 K N 2.134 122.575 120.400 0.068 0.000 2.057 286 K HA 0.119 4.445 4.320 0.009 0.000 0.207 286 K C 1.790 178.414 176.600 0.040 0.000 1.049 286 K CA 1.885 58.201 56.287 0.048 0.000 0.931 286 K CB -0.334 32.178 32.500 0.021 0.000 0.714 286 K HN 0.389 nan 8.250 nan 0.000 0.440 287 E N -0.385 119.844 120.200 0.049 0.000 2.058 287 E HA -0.194 4.161 4.350 0.009 0.000 0.194 287 E C 1.871 178.495 176.600 0.040 0.000 0.997 287 E CA 1.300 57.713 56.400 0.022 0.000 0.801 287 E CB -0.424 29.301 29.700 0.042 0.000 0.746 287 E HN 0.402 nan 8.360 nan 0.000 0.450 288 Y N 1.456 121.760 120.300 0.007 0.000 2.181 288 Y HA -0.277 4.278 4.550 0.009 0.000 0.288 288 Y C 2.105 178.047 175.900 0.070 0.000 1.146 288 Y CA 1.899 60.032 58.100 0.055 0.000 1.164 288 Y CB -0.004 38.487 38.460 0.051 0.000 0.982 288 Y HN 0.069 nan 8.280 nan 0.000 0.515 289 Q N 0.039 119.876 119.800 0.061 0.000 2.084 289 Q HA -0.200 4.145 4.340 0.009 0.000 0.202 289 Q C 2.313 178.274 176.000 -0.065 0.000 0.978 289 Q CA 2.124 57.920 55.803 -0.013 0.000 0.844 289 Q CB -0.227 28.546 28.738 0.059 0.000 0.898 289 Q HN 0.579 nan 8.270 nan 0.000 0.426 290 I N 0.249 120.783 120.570 -0.059 0.000 2.226 290 I HA -0.268 3.908 4.170 0.009 0.000 0.245 290 I C 1.986 178.039 176.117 -0.106 0.000 1.100 290 I CA 0.639 61.890 61.300 -0.082 0.000 1.374 290 I CB -0.199 37.732 38.000 -0.115 0.000 1.057 290 I HN 0.207 nan 8.210 nan 0.000 0.413 291 L N 0.717 121.836 121.223 -0.174 0.000 2.012 291 L HA -0.211 4.135 4.340 0.009 0.000 0.210 291 L C 2.480 179.387 176.870 0.063 0.000 1.073 291 L CA 1.818 56.523 54.840 -0.225 0.000 0.748 291 L CB -1.098 40.708 42.059 -0.422 0.000 0.891 291 L HN 0.148 nan 8.230 nan 0.000 0.431 292 K N -0.363 120.005 120.400 -0.055 0.000 2.063 292 K HA -0.092 4.233 4.320 0.009 0.000 0.208 292 K C 2.182 178.821 176.600 0.064 0.000 1.048 292 K CA 1.342 57.636 56.287 0.011 0.000 0.928 292 K CB -0.561 31.844 32.500 -0.159 0.000 0.713 292 K HN 0.329 nan 8.250 nan 0.000 0.442 293 I N 0.625 121.215 120.570 0.034 0.000 2.202 293 I HA -0.243 3.932 4.170 0.009 0.000 0.242 293 I C 2.258 178.430 176.117 0.092 0.000 1.091 293 I CA 0.808 62.141 61.300 0.054 0.000 1.368 293 I CB -0.315 37.707 38.000 0.038 0.000 1.058 293 I HN -0.168 nan 8.210 nan 0.000 0.410 294 V N 0.781 120.768 119.914 0.121 0.000 2.332 294 V HA -0.320 3.806 4.120 0.009 0.000 0.248 294 V C 2.492 178.691 176.094 0.175 0.000 1.055 294 V CA 2.209 64.618 62.300 0.183 0.000 1.038 294 V CB -0.744 31.217 31.823 0.229 0.000 0.651 294 V HN 0.512 nan 8.190 nan 0.000 0.450 295 E N 0.137 120.468 120.200 0.218 0.000 2.058 295 E HA -0.305 4.050 4.350 0.009 0.000 0.194 295 E C 2.322 178.944 176.600 0.036 0.000 0.997 295 E CA 1.854 58.280 56.400 0.043 0.000 0.801 295 E CB -0.167 29.620 29.700 0.145 0.000 0.746 295 E HN 0.717 nan 8.360 nan 0.000 0.450 296 E N 0.064 120.308 120.200 0.073 0.000 2.028 296 E HA -0.243 4.113 4.350 0.009 0.000 0.191 296 E C 2.025 178.646 176.600 0.035 0.000 0.988 296 E CA 1.413 57.845 56.400 0.053 0.000 0.799 296 E CB -0.021 29.712 29.700 0.056 0.000 0.755 296 E HN 0.126 nan 8.360 nan 0.000 0.447 297 E N 0.202 120.432 120.200 0.050 0.000 2.072 297 E HA -0.046 4.310 4.350 0.009 0.000 0.190 297 E C 1.667 178.284 176.600 0.029 0.000 0.982 297 E CA 1.364 57.791 56.400 0.045 0.000 0.803 297 E CB -0.196 29.546 29.700 0.070 0.000 0.755 297 E HN 0.324 nan 8.360 nan 0.000 0.453 298 A N -0.100 122.741 122.820 0.034 0.000 1.930 298 A HA 0.082 4.408 4.320 0.009 0.000 0.215 298 A C 2.399 179.949 177.584 -0.056 0.000 1.176 298 A CA 1.312 53.353 52.037 0.007 0.000 0.632 298 A CB -1.063 17.958 19.000 0.036 0.000 0.819 298 A HN 0.374 nan 8.150 nan 0.000 0.445 299 G N 1.149 109.904 108.800 -0.075 0.000 2.469 299 G HA2 -0.335 3.631 3.960 0.009 0.000 0.220 299 G HA3 -0.335 3.631 3.960 0.009 0.000 0.220 299 G C 1.586 176.414 174.900 -0.120 0.000 1.136 299 G CA 1.344 46.362 45.100 -0.136 0.000 0.759 299 G HN 0.766 nan 8.290 nan 0.000 0.562 300 K N 0.432 120.797 120.400 -0.058 0.000 2.283 300 K HA 0.068 4.393 4.320 0.009 0.000 0.202 300 K C 2.175 178.745 176.600 -0.050 0.000 1.048 300 K CA 1.488 57.750 56.287 -0.042 0.000 0.948 300 K CB -0.225 32.267 32.500 -0.014 0.000 0.742 300 K HN 0.434 nan 8.250 nan 0.000 0.458 301 V N -1.875 118.005 119.914 -0.057 0.000 2.949 301 V HA 0.124 4.249 4.120 0.009 0.000 0.245 301 V C 1.743 177.790 176.094 -0.079 0.000 1.086 301 V CA 0.143 62.411 62.300 -0.053 0.000 1.097 301 V CB -0.347 31.453 31.823 -0.038 0.000 0.762 301 V HN 0.231 nan 8.190 nan 0.000 0.470 302 L N 0.219 121.372 121.223 -0.117 0.000 2.253 302 L HA 0.191 4.536 4.340 0.009 0.000 0.205 302 L C 2.522 179.231 176.870 -0.267 0.000 1.078 302 L CA 0.878 55.628 54.840 -0.151 0.000 0.805 302 L CB -0.749 41.224 42.059 -0.144 0.000 0.963 302 L HN 0.269 nan 8.230 nan 0.000 0.459 303 N N 0.861 119.314 118.700 -0.410 0.000 2.061 303 N HA -0.144 4.602 4.740 0.009 0.000 0.193 303 N C -0.909 174.402 175.510 -0.333 0.000 1.030 303 N CA 1.575 54.165 53.050 -0.767 0.000 0.856 303 N CB -1.512 36.587 38.487 -0.647 0.000 1.023 303 N HN 0.272 nan 8.380 nan 0.000 0.424 304 P HA -0.062 nan 4.420 nan 0.000 0.225 304 P C 0.657 177.951 177.300 -0.011 0.000 1.148 304 P CA 1.156 64.235 63.100 -0.034 0.000 0.779 304 P CB 0.074 31.759 31.700 -0.025 0.000 0.780 305 R N -1.024 119.450 120.500 -0.043 0.000 2.317 305 R HA 0.316 4.662 4.340 0.009 0.000 0.208 305 R C 1.382 177.705 176.300 0.039 0.000 0.914 305 R CA 0.735 56.833 56.100 -0.004 0.000 1.060 305 R CB -0.581 29.708 30.300 -0.019 0.000 1.015 305 R HN 0.174 nan 8.270 nan 0.000 0.498 306 G N 0.601 109.445 108.800 0.073 0.000 2.132 306 G HA2 -0.257 3.709 3.960 0.009 0.000 0.234 306 G HA3 -0.257 3.709 3.960 0.009 0.000 0.234 306 G C 0.009 175.058 174.900 0.249 0.000 0.989 306 G CA -0.261 44.992 45.100 0.254 0.000 0.676 306 G HN 0.257 nan 8.290 nan 0.000 0.522 307 I N 0.944 121.504 120.570 -0.017 0.000 2.330 307 I HA 0.541 4.716 4.170 0.009 0.000 0.286 307 I C -0.029 175.942 176.117 -0.243 0.000 1.025 307 I CA -0.948 60.333 61.300 -0.032 0.000 1.197 307 I CB 0.555 38.515 38.000 -0.067 0.000 1.358 307 I HN 0.062 nan 8.210 nan 0.000 0.467 308 Y N 6.136 126.376 120.300 -0.101 0.000 2.633 308 Y HA 0.505 5.060 4.550 0.009 0.000 0.339 308 Y C -2.352 173.291 175.900 -0.428 0.000 1.045 308 Y CA -2.982 54.966 58.100 -0.254 0.000 1.098 308 Y CB 0.825 39.140 38.460 -0.241 0.000 1.296 308 Y HN 0.354 nan 8.280 nan 0.000 0.494 309 P HA 0.007 nan 4.420 nan 0.000 0.264 309 P C -1.035 175.969 177.300 -0.493 0.000 1.183 309 P CA 0.236 62.848 63.100 -0.814 0.000 0.763 309 P CB 0.386 31.331 31.700 -1.257 0.000 0.807 310 N N 1.134 119.723 118.700 -0.186 0.000 2.813 310 N HA 0.173 4.919 4.740 0.009 0.000 0.320 310 N C 0.745 176.267 175.510 0.020 0.000 1.315 310 N CA -0.847 52.184 53.050 -0.031 0.000 0.871 310 N CB -0.408 38.190 38.487 0.186 0.000 1.241 310 N HN 0.058 nan 8.380 nan 0.000 0.602 311 V N -0.287 119.642 119.914 0.026 0.000 2.568 311 V HA -0.183 3.943 4.120 0.009 0.000 0.253 311 V C 0.549 176.670 176.094 0.046 0.000 1.072 311 V CA 2.020 64.289 62.300 -0.051 0.000 1.084 311 V CB -0.839 30.840 31.823 -0.240 0.000 0.676 311 V HN 0.573 nan 8.190 nan 0.000 0.469 312 D N -1.008 119.483 120.400 0.151 0.000 2.347 312 D HA -0.082 4.563 4.640 0.009 0.000 0.215 312 D C 1.692 178.073 176.300 0.136 0.000 0.976 312 D CA 0.703 54.823 54.000 0.201 0.000 0.884 312 D CB -0.017 40.939 40.800 0.259 0.000 0.915 312 D HN 0.568 nan 8.370 nan 0.000 0.526 313 F N 0.223 120.121 119.950 -0.086 0.000 2.146 313 F HA -0.187 4.345 4.527 0.009 0.000 0.298 313 F C 1.439 177.023 175.800 -0.359 0.000 1.096 313 F CA 1.324 59.160 58.000 -0.274 0.000 1.275 313 F CB 0.016 38.735 39.000 -0.469 0.000 1.008 313 F HN -0.107 nan 8.300 nan 0.000 0.480 314 Y N -0.924 119.412 120.300 0.060 0.000 2.442 314 Y HA 0.102 4.658 4.550 0.009 0.000 0.250 314 Y C 2.548 178.350 175.900 -0.165 0.000 1.113 314 Y CA 0.413 58.493 58.100 -0.034 0.000 1.273 314 Y CB -0.710 37.814 38.460 0.106 0.000 1.138 314 Y HN 0.043 nan 8.280 nan 0.000 0.522 315 S N -0.795 114.845 115.700 -0.099 0.000 2.382 315 S HA -0.145 4.330 4.470 0.009 0.000 0.228 315 S C 2.395 176.484 174.600 -0.852 0.000 1.027 315 S CA 1.212 59.130 58.200 -0.471 0.000 0.991 315 S CB -1.108 61.895 63.200 -0.327 0.000 0.823 315 S HN 0.429 nan 8.310 nan 0.000 0.469 316 G N 1.776 110.242 108.800 -0.557 0.000 2.440 316 G HA2 -0.158 3.808 3.960 0.009 0.000 0.218 316 G HA3 -0.158 3.808 3.960 0.009 0.000 0.218 316 G C 1.446 176.072 174.900 -0.457 0.000 1.154 316 G CA 1.081 45.701 45.100 -0.800 0.000 0.767 316 G HN 0.479 nan 8.290 nan 0.000 0.552 317 V N 0.532 120.331 119.914 -0.192 0.000 2.324 317 V HA -0.214 3.911 4.120 0.009 0.000 0.250 317 V C 3.023 179.055 176.094 -0.102 0.000 1.060 317 V CA 1.698 63.965 62.300 -0.055 0.000 1.042 317 V CB -0.546 31.312 31.823 0.059 0.000 0.650 317 V HN 0.267 nan 8.190 nan 0.000 0.450 318 V N -1.190 118.589 119.914 -0.226 0.000 2.307 318 V HA -0.235 3.890 4.120 0.009 0.000 0.245 318 V C 2.254 178.269 176.094 -0.132 0.000 1.045 318 V CA 1.976 64.148 62.300 -0.212 0.000 1.024 318 V CB -0.797 30.837 31.823 -0.316 0.000 0.651 318 V HN 0.495 nan 8.190 nan 0.000 0.449 319 Y N 0.191 120.354 120.300 -0.229 0.000 2.224 319 Y HA -0.162 4.394 4.550 0.009 0.000 0.289 319 Y C 2.941 178.918 175.900 0.128 0.000 1.146 319 Y CA 1.206 59.214 58.100 -0.152 0.000 1.182 319 Y CB -1.213 36.941 38.460 -0.510 0.000 0.983 319 Y HN 0.216 nan 8.280 nan 0.000 0.524 320 S N -0.182 115.639 115.700 0.202 0.000 2.368 320 S HA -0.228 4.248 4.470 0.009 0.000 0.225 320 S C 1.901 176.608 174.600 0.180 0.000 1.030 320 S CA 1.662 60.051 58.200 0.315 0.000 0.999 320 S CB -0.493 62.880 63.200 0.289 0.000 0.844 320 S HN 0.551 nan 8.310 nan 0.000 0.459 321 D N 0.443 120.906 120.400 0.106 0.000 2.218 321 D HA -0.033 4.613 4.640 0.009 0.000 0.204 321 D C 1.546 177.884 176.300 0.063 0.000 0.976 321 D CA 0.876 54.911 54.000 0.058 0.000 0.853 321 D CB -0.149 40.663 40.800 0.021 0.000 0.939 321 D HN 0.434 nan 8.370 nan 0.000 0.481 322 L N -1.298 120.010 121.223 0.142 0.000 2.591 322 L HA 0.283 4.628 4.340 0.009 0.000 0.228 322 L C 1.494 178.339 176.870 -0.042 0.000 1.133 322 L CA 0.464 55.386 54.840 0.137 0.000 0.880 322 L CB 0.177 42.427 42.059 0.318 0.000 1.033 322 L HN 0.317 nan 8.230 nan 0.000 0.450 323 G N -0.765 107.999 108.800 -0.060 0.000 2.168 323 G HA2 -0.237 3.729 3.960 0.009 0.000 0.197 323 G HA3 -0.237 3.729 3.960 0.009 0.000 0.197 323 G C -0.078 174.572 174.900 -0.417 0.000 0.997 323 G CA -0.693 44.228 45.100 -0.298 0.000 0.658 323 G HN 0.126 nan 8.290 nan 0.000 0.513 324 F N 2.339 122.325 119.950 0.059 0.000 2.421 324 F HA 0.664 5.197 4.527 0.009 0.000 0.337 324 F C 1.127 177.082 175.800 0.258 0.000 1.105 324 F CA -0.242 57.831 58.000 0.122 0.000 1.049 324 F CB 1.793 40.920 39.000 0.212 0.000 1.139 324 F HN 0.223 nan 8.300 nan 0.000 0.479 325 S N 3.339 119.220 115.700 0.301 0.000 2.645 325 S HA 0.305 4.781 4.470 0.009 0.000 0.266 325 S C 1.219 175.683 174.600 -0.225 0.000 1.258 325 S CA -0.790 57.472 58.200 0.103 0.000 0.990 325 S CB 0.788 64.031 63.200 0.071 0.000 0.967 325 S HN 0.805 nan 8.310 nan 0.000 0.556 326 L N -1.078 119.760 121.223 -0.642 0.000 2.201 326 L HA -0.014 4.332 4.340 0.009 0.000 0.212 326 L C 2.123 178.472 176.870 -0.868 0.000 1.105 326 L CA 1.759 55.690 54.840 -1.514 0.000 0.775 326 L CB -1.074 40.510 42.059 -0.791 0.000 0.913 326 L HN 0.943 nan 8.230 nan 0.000 0.440 327 E N -0.514 119.409 120.200 -0.462 0.000 2.516 327 E HA -0.131 4.225 4.350 0.009 0.000 0.199 327 E C 1.134 177.368 176.600 -0.611 0.000 1.069 327 E CA 0.710 56.819 56.400 -0.484 0.000 0.876 327 E CB -0.323 29.035 29.700 -0.570 0.000 0.843 327 E HN 0.588 nan 8.360 nan 0.000 0.530 328 F N -0.548 119.295 119.950 -0.179 0.000 2.678 328 F HA 0.336 4.868 4.527 0.010 0.000 0.305 328 F C 1.202 177.034 175.800 0.052 0.000 1.090 328 F CA -0.379 57.601 58.000 -0.034 0.000 1.272 328 F CB 0.145 39.206 39.000 0.102 0.000 1.060 328 F HN -0.006 nan 8.300 nan 0.000 0.576 329 F N -0.209 119.756 119.950 0.026 0.000 2.134 329 F HA -0.226 4.306 4.527 0.009 0.000 0.299 329 F C 2.257 178.023 175.800 -0.056 0.000 1.097 329 F CA 1.188 59.157 58.000 -0.053 0.000 1.264 329 F CB -0.605 38.525 39.000 0.217 0.000 1.001 329 F HN -0.129 nan 8.300 nan 0.000 0.479 330 T N -0.014 114.700 114.554 0.266 0.000 2.857 330 T HA -0.057 4.299 4.350 0.009 0.000 0.266 330 T C -0.942 173.853 174.700 0.159 0.000 1.048 330 T CA 0.824 63.066 62.100 0.236 0.000 1.139 330 T CB -1.206 67.779 68.868 0.195 0.000 0.874 330 T HN 0.089 nan 8.240 nan 0.000 0.455 331 P HA 0.035 nan 4.420 nan 0.000 0.216 331 P C 1.375 178.689 177.300 0.023 0.000 1.150 331 P CA 0.857 64.014 63.100 0.096 0.000 0.837 331 P CB -0.176 31.603 31.700 0.132 0.000 0.786 332 I N -2.322 118.175 120.570 -0.121 0.000 2.286 332 I HA -0.247 3.929 4.170 0.009 0.000 0.248 332 I C 2.200 178.160 176.117 -0.262 0.000 1.115 332 I CA 1.136 62.227 61.300 -0.348 0.000 1.392 332 I CB -0.630 36.807 38.000 -0.939 0.000 1.065 332 I HN -0.110 nan 8.210 nan 0.000 0.418 333 F N 2.085 121.840 119.950 -0.326 0.000 2.065 333 F HA -0.309 4.224 4.527 0.010 0.000 0.298 333 F C 2.526 178.249 175.800 -0.129 0.000 1.112 333 F CA 1.471 59.361 58.000 -0.183 0.000 1.212 333 F CB -0.760 38.235 39.000 -0.008 0.000 0.975 333 F HN 0.039 nan 8.300 nan 0.000 0.476 334 A N -0.451 122.511 122.820 0.237 0.000 1.933 334 A HA -0.134 4.191 4.320 0.009 0.000 0.218 334 A C 2.383 180.086 177.584 0.197 0.000 1.175 334 A CA 1.804 53.959 52.037 0.198 0.000 0.628 334 A CB -1.381 17.851 19.000 0.386 0.000 0.814 334 A HN 0.250 nan 8.150 nan 0.000 0.444 335 V N -0.362 119.609 119.914 0.096 0.000 2.453 335 V HA -0.288 3.837 4.120 0.009 0.000 0.252 335 V C 2.908 178.902 176.094 -0.168 0.000 1.068 335 V CA 2.063 64.337 62.300 -0.043 0.000 1.070 335 V CB -1.040 30.491 31.823 -0.487 0.000 0.664 335 V HN 0.649 nan 8.190 nan 0.000 0.461 336 A N 0.032 122.747 122.820 -0.176 0.000 1.878 336 A HA -0.082 4.243 4.320 0.009 0.000 0.213 336 A C 2.263 179.856 177.584 0.016 0.000 1.192 336 A CA 1.244 53.219 52.037 -0.104 0.000 0.619 336 A CB -0.441 18.534 19.000 -0.042 0.000 0.837 336 A HN 0.403 nan 8.150 nan 0.000 0.446 337 R N 0.064 120.475 120.500 -0.149 0.000 2.237 337 R HA -0.032 4.314 4.340 0.009 0.000 0.219 337 R C 1.530 177.286 176.300 -0.906 0.000 1.080 337 R CA 1.143 56.946 56.100 -0.496 0.000 0.995 337 R CB -1.053 28.851 30.300 -0.659 0.000 0.875 337 R HN 0.469 nan 8.270 nan 0.000 0.462 338 I N 0.154 120.329 120.570 -0.657 0.000 2.264 338 I HA -0.255 3.921 4.170 0.009 0.000 0.248 338 I C 1.565 177.575 176.117 -0.178 0.000 1.111 338 I CA 1.601 62.662 61.300 -0.398 0.000 1.382 338 I CB -0.511 37.060 38.000 -0.715 0.000 1.060 338 I HN 0.116 nan 8.210 nan 0.000 0.418 339 S N 0.644 116.278 115.700 -0.110 0.000 2.359 339 S HA -0.137 4.339 4.470 0.009 0.000 0.224 339 S C 2.048 176.605 174.600 -0.072 0.000 1.035 339 S CA 1.353 59.504 58.200 -0.083 0.000 1.018 339 S CB -1.210 61.931 63.200 -0.097 0.000 0.876 339 S HN 0.714 nan 8.310 nan 0.000 0.448 340 G N 0.584 109.323 108.800 -0.102 0.000 2.418 340 G HA2 -0.181 3.784 3.960 0.009 0.000 0.217 340 G HA3 -0.181 3.784 3.960 0.009 0.000 0.217 340 G C 1.080 176.071 174.900 0.151 0.000 1.158 340 G CA 0.630 45.706 45.100 -0.039 0.000 0.771 340 G HN 0.434 nan 8.290 nan 0.000 0.545 341 W N 0.704 122.033 121.300 0.049 0.000 2.355 341 W HA -0.036 4.630 4.660 0.011 0.000 0.309 341 W C 2.581 179.088 176.519 -0.019 0.000 1.206 341 W CA 0.693 58.052 57.345 0.023 0.000 1.284 341 W CB -1.256 28.192 29.460 -0.019 0.000 1.145 341 W HN 0.065 nan 8.180 nan 0.000 0.502 342 V N 0.703 120.713 119.914 0.161 0.000 2.343 342 V HA -0.201 3.924 4.120 0.009 0.000 0.247 342 V C 2.589 178.685 176.094 0.004 0.000 1.051 342 V CA 2.173 64.484 62.300 0.019 0.000 1.036 342 V CB -1.615 30.180 31.823 -0.047 0.000 0.654 342 V HN 0.239 nan 8.190 nan 0.000 0.451 343 G N -1.024 107.778 108.800 0.005 0.000 2.446 343 G HA2 -0.290 3.676 3.960 0.009 0.000 0.217 343 G HA3 -0.290 3.676 3.960 0.009 0.000 0.217 343 G C 1.472 176.347 174.900 -0.042 0.000 1.168 343 G CA 1.024 46.100 45.100 -0.039 0.000 0.771 343 G HN 0.560 nan 8.290 nan 0.000 0.551 344 H N 0.230 119.316 119.070 0.027 0.000 2.389 344 H HA 0.052 4.614 4.556 0.009 0.000 0.299 344 H C 2.766 178.161 175.328 0.112 0.000 1.081 344 H CA 1.141 57.230 56.048 0.068 0.000 1.345 344 H CB 0.016 29.800 29.762 0.037 0.000 1.393 344 H HN 0.329 nan 8.280 nan 0.000 0.520 345 I N 0.598 121.230 120.570 0.104 0.000 2.286 345 I HA -0.271 3.905 4.170 0.009 0.000 0.248 345 I C 2.369 178.424 176.117 -0.104 0.000 1.115 345 I CA 0.836 62.044 61.300 -0.152 0.000 1.392 345 I CB -0.157 37.569 38.000 -0.457 0.000 1.065 345 I HN 0.124 nan 8.210 nan 0.000 0.418 346 L N 0.149 121.347 121.223 -0.042 0.000 2.056 346 L HA -0.208 4.138 4.340 0.009 0.000 0.207 346 L C 2.598 179.508 176.870 0.067 0.000 1.078 346 L CA 1.392 56.232 54.840 0.000 0.000 0.749 346 L CB -0.544 41.505 42.059 -0.015 0.000 0.901 346 L HN 0.274 nan 8.230 nan 0.000 0.433 347 E N -0.492 119.761 120.200 0.088 0.000 2.072 347 E HA -0.275 4.080 4.350 0.009 0.000 0.191 347 E C 2.206 178.922 176.600 0.193 0.000 0.985 347 E CA 1.196 57.666 56.400 0.117 0.000 0.801 347 E CB -0.109 29.641 29.700 0.083 0.000 0.750 347 E HN 0.418 nan 8.360 nan 0.000 0.452 348 Y N 1.534 121.952 120.300 0.197 0.000 2.181 348 Y HA -0.234 4.322 4.550 0.009 0.000 0.288 348 Y C 2.419 178.472 175.900 0.254 0.000 1.146 348 Y CA 2.222 60.481 58.100 0.265 0.000 1.164 348 Y CB -0.277 38.417 38.460 0.390 0.000 0.982 348 Y HN 0.096 nan 8.280 nan 0.000 0.515 349 Q N 0.177 120.203 119.800 0.376 0.000 2.061 349 Q HA -0.291 4.055 4.340 0.009 0.000 0.204 349 Q C 2.357 178.407 176.000 0.083 0.000 0.984 349 Q CA 2.211 58.192 55.803 0.296 0.000 0.846 349 Q CB -0.336 28.620 28.738 0.362 0.000 0.902 349 Q HN 0.682 nan 8.270 nan 0.000 0.421 350 E N -0.154 120.084 120.200 0.064 0.000 2.028 350 E HA -0.181 4.174 4.350 0.009 0.000 0.191 350 E C 1.939 178.522 176.600 -0.028 0.000 0.988 350 E CA 1.195 57.605 56.400 0.017 0.000 0.799 350 E CB -0.047 29.665 29.700 0.020 0.000 0.755 350 E HN 0.457 nan 8.360 nan 0.000 0.447 351 L N -0.360 120.833 121.223 -0.050 0.000 2.446 351 L HA 0.065 4.410 4.340 0.009 0.000 0.219 351 L C 1.753 178.524 176.870 -0.164 0.000 1.116 351 L CA 0.398 55.191 54.840 -0.079 0.000 0.844 351 L CB 0.168 42.203 42.059 -0.040 0.000 0.970 351 L HN 0.207 nan 8.230 nan 0.000 0.457 352 D N -1.261 118.953 120.400 -0.310 0.000 2.757 352 D HA -0.051 4.595 4.640 0.009 0.000 0.142 352 D C 0.511 176.537 176.300 -0.455 0.000 1.491 352 D CA 0.243 53.984 54.000 -0.433 0.000 1.531 352 D CB 0.102 40.505 40.800 -0.662 0.000 1.709 352 D HN -0.048 nan 8.370 nan 0.000 0.246 353 N N 0.365 118.562 118.700 -0.838 0.000 2.747 353 N HA -0.189 4.557 4.740 0.009 0.000 0.249 353 N C -1.076 174.403 175.510 -0.052 0.000 1.107 353 N CA 0.610 53.492 53.050 -0.281 0.000 0.707 353 N CB -0.955 37.470 38.487 -0.103 0.000 1.054 353 N HN 0.234 nan 8.380 nan 0.000 0.555 354 R N 0.161 120.671 120.500 0.018 0.000 2.368 354 R HA 0.383 4.729 4.340 0.009 0.000 0.302 354 R C -0.048 176.376 176.300 0.207 0.000 1.002 354 R CA -1.046 55.119 56.100 0.109 0.000 0.929 354 R CB 0.823 31.177 30.300 0.089 0.000 1.073 354 R HN 0.229 nan 8.270 nan 0.000 0.464 355 L N 4.214 125.492 121.223 0.092 0.000 2.578 355 L HA 0.009 4.355 4.340 0.009 0.000 0.279 355 L C -0.820 176.093 176.870 0.072 0.000 1.227 355 L CA 0.856 55.727 54.840 0.052 0.000 0.900 355 L CB 0.248 42.312 42.059 0.007 0.000 1.144 355 L HN 0.461 nan 8.230 nan 0.000 0.496 356 L N 6.680 127.924 121.223 0.034 0.000 2.265 356 L HA 0.481 4.826 4.340 0.009 0.000 0.288 356 L C 0.307 177.171 176.870 -0.010 0.000 1.058 356 L CA -0.395 54.456 54.840 0.019 0.000 0.809 356 L CB 0.535 42.551 42.059 -0.072 0.000 1.179 356 L HN 0.608 nan 8.230 nan 0.000 0.429 357 R N 5.286 125.793 120.500 0.012 0.000 2.850 357 R HA 0.378 4.724 4.340 0.009 0.000 0.266 357 R C -2.353 173.954 176.300 0.012 0.000 1.782 357 R CA -1.075 55.026 56.100 0.002 0.000 1.310 357 R CB 0.863 31.164 30.300 0.002 0.000 1.337 357 R HN 0.535 nan 8.270 nan 0.000 0.546 358 P HA 0.635 nan 4.420 nan 0.000 0.302 358 P C -0.139 177.169 177.300 0.014 0.000 1.307 358 P CA -0.387 62.723 63.100 0.017 0.000 0.754 358 P CB 1.094 32.806 31.700 0.019 0.000 1.298 359 G N -2.177 106.633 108.800 0.016 0.000 2.949 359 G HA2 0.655 4.620 3.960 0.009 0.000 0.285 359 G HA3 0.655 4.620 3.960 0.009 0.000 0.285 359 G C -1.707 173.208 174.900 0.025 0.000 1.395 359 G CA -0.298 44.814 45.100 0.020 0.000 0.901 359 G HN 0.730 nan 8.290 nan 0.000 0.519 360 A N -0.508 122.335 122.820 0.039 0.000 2.437 360 A HA 0.828 5.154 4.320 0.009 0.000 0.288 360 A C -0.731 176.888 177.584 0.059 0.000 1.201 360 A CA -0.676 51.387 52.037 0.044 0.000 0.795 360 A CB 1.820 20.851 19.000 0.052 0.000 1.359 360 A HN 0.420 nan 8.150 nan 0.000 0.435 361 K N 1.214 121.644 120.400 0.050 0.000 2.266 361 K HA 0.202 4.528 4.320 0.009 0.000 0.274 361 K C -1.382 175.265 176.600 0.078 0.000 1.090 361 K CA -0.287 56.036 56.287 0.059 0.000 0.925 361 K CB -0.321 32.194 32.500 0.026 0.000 1.225 361 K HN 0.642 nan 8.250 nan 0.000 0.458 362 Y N 3.481 123.779 120.300 -0.003 0.000 2.632 362 Y HA -0.050 4.504 4.550 0.006 0.000 0.329 362 Y C 1.086 176.985 175.900 -0.002 0.000 1.174 362 Y CA 0.468 58.566 58.100 -0.002 0.000 1.469 362 Y CB 0.595 39.054 38.460 -0.001 0.000 1.242 362 Y HN 0.335 nan 8.280 nan 0.000 0.540 363 V N 3.489 123.093 119.914 -0.516 0.000 3.166 363 V HA 0.528 4.653 4.120 0.009 0.000 0.332 363 V C 0.794 176.561 176.094 -0.544 0.000 1.434 363 V CA 0.350 62.425 62.300 -0.376 0.000 1.121 363 V CB -0.307 31.397 31.823 -0.198 0.000 1.062 363 V HN 0.868 nan 8.190 nan 0.000 0.489 364 G N 0.631 108.698 108.800 -1.222 0.000 2.574 364 G HA2 0.599 4.564 3.960 0.009 0.000 0.248 364 G HA3 0.599 4.564 3.960 0.009 0.000 0.248 364 G C -0.489 174.277 174.900 -0.225 0.000 1.422 364 G CA -0.567 44.082 45.100 -0.751 0.000 1.051 364 G HN 0.506 nan 8.290 nan 0.000 0.560 365 E N -1.206 119.039 120.200 0.076 0.000 2.232 365 E HA 0.618 4.973 4.350 0.009 0.000 0.264 365 E C -0.856 175.899 176.600 0.258 0.000 0.973 365 E CA -0.500 55.995 56.400 0.158 0.000 0.849 365 E CB 2.289 32.033 29.700 0.073 0.000 1.198 365 E HN 0.140 nan 8.360 nan 0.000 0.407 366 L N 0.910 122.227 121.223 0.156 0.000 2.371 366 L HA 0.314 4.660 4.340 0.009 0.000 0.262 366 L C -0.606 176.298 176.870 0.057 0.000 1.006 366 L CA -0.807 54.088 54.840 0.092 0.000 0.818 366 L CB 1.715 43.809 42.059 0.059 0.000 1.354 366 L HN 0.569 nan 8.230 nan 0.000 0.415 367 D N 0.495 120.918 120.400 0.038 0.000 2.772 367 D HA -0.134 4.512 4.640 0.009 0.000 0.233 367 D C -0.243 176.080 176.300 0.038 0.000 1.143 367 D CA 0.508 54.527 54.000 0.032 0.000 0.700 367 D CB -1.133 39.682 40.800 0.025 0.000 1.076 367 D HN 0.076 nan 8.370 nan 0.000 0.430 368 V N 1.796 121.738 119.914 0.047 0.000 2.572 368 V HA 0.170 4.295 4.120 0.009 0.000 0.291 368 V C -0.692 175.431 176.094 0.049 0.000 1.039 368 V CA -0.796 61.529 62.300 0.042 0.000 1.055 368 V CB 0.726 32.576 31.823 0.045 0.000 0.969 368 V HN 0.105 nan 8.190 nan 0.000 0.482 369 P HA 0.135 nan 4.420 nan 0.000 0.277 369 P C -1.095 176.250 177.300 0.074 0.000 1.240 369 P CA -0.484 62.651 63.100 0.058 0.000 0.798 369 P CB 0.607 32.327 31.700 0.034 0.000 0.979 370 Y N 2.388 122.690 120.300 0.004 0.000 2.600 370 Y HA 0.231 4.779 4.550 -0.003 0.000 0.351 370 Y C -0.197 175.704 175.900 0.002 0.000 1.042 370 Y CA -0.350 57.752 58.100 0.003 0.000 1.333 370 Y CB -0.084 38.377 38.460 0.002 0.000 1.172 370 Y HN 0.028 nan 8.280 nan 0.000 0.517 371 V N 9.114 128.843 119.914 -0.308 0.000 2.555 371 V HA 0.152 4.277 4.120 0.009 0.000 0.286 371 V C -1.869 174.052 176.094 -0.287 0.000 1.044 371 V CA -1.784 60.395 62.300 -0.202 0.000 1.026 371 V CB 0.548 32.277 31.823 -0.156 0.000 0.981 371 V HN 0.711 nan 8.190 nan 0.000 0.480 372 P HA -0.019 nan 4.420 nan 0.000 0.264 372 P C 0.684 177.936 177.300 -0.081 0.000 1.183 372 P CA -0.124 62.958 63.100 -0.029 0.000 0.763 372 P CB 0.507 32.218 31.700 0.018 0.000 0.807 373 L N 4.587 125.779 121.223 -0.051 0.000 1.978 373 L HA -0.239 4.107 4.340 0.009 0.000 0.218 373 L C 1.904 178.748 176.870 -0.042 0.000 1.075 373 L CA 2.075 56.881 54.840 -0.056 0.000 0.767 373 L CB -1.241 40.816 42.059 -0.004 0.000 0.890 373 L HN 0.487 nan 8.230 nan 0.000 0.434 374 E N -0.314 119.874 120.200 -0.019 0.000 2.533 374 E HA -0.077 4.278 4.350 0.009 0.000 0.201 374 E C 1.098 177.685 176.600 -0.021 0.000 1.097 374 E CA 0.899 57.290 56.400 -0.015 0.000 0.887 374 E CB -0.421 29.276 29.700 -0.004 0.000 0.855 374 E HN 0.581 nan 8.360 nan 0.000 0.540 375 A N 0.829 123.629 122.820 -0.033 0.000 2.589 375 A HA 0.283 4.608 4.320 0.009 0.000 0.283 375 A C 0.617 178.174 177.584 -0.044 0.000 1.187 375 A CA -0.580 51.438 52.037 -0.032 0.000 0.957 375 A CB 0.236 19.219 19.000 -0.027 0.000 1.175 375 A HN 0.020 nan 8.150 nan 0.000 0.532 376 R N 0.000 120.468 120.500 -0.053 0.000 2.786 376 R HA 0.000 4.345 4.340 0.009 0.000 0.208 376 R CA 0.000 56.065 56.100 -0.059 0.000 0.921 376 R CB 0.000 30.252 30.300 -0.080 0.000 0.687 376 R HN 0.000 nan 8.270 nan 0.000 0.535