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 3egh_1_B DATA FIRST_RESID 7 DATA SEQUENCE LNLDSIIGRL LEVQGSRPGK NVQLTENEIR GLCLKSREIF LSQPILLELE DATA SEQUENCE APLKICGDIH GQYYDLLRLF EYGGFPPESN YLFLGDYVDR GKQSLETICL DATA SEQUENCE LLAYKIKYPE NFFLLRGNHE CASINRIYGF YDECKRRYNI KLWKTFTDCF DATA SEQUENCE NCLPIAAIVD EKIFCCHGGL SPDLQSMEQI RRIMRPTDVP DQGLLCDLLW DATA SEQUENCE SDPDKDVQGW GENDRGVSFT FGAEVVAKFL HKHDLDLICR AHQVVEDGYE DATA SEQUENCE FFAKRQLVTL FSAPNYCGEF DNAGAMMSVD ETLMCSFQIL KPAD 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.817 176.870 -0.088 0.000 1.165 7 L CA 0.000 54.789 54.840 -0.086 0.000 0.813 7 L CB 0.000 41.999 42.059 -0.101 0.000 0.961 8 N N 4.784 123.435 118.700 -0.081 0.000 2.739 8 N HA 0.194 4.935 4.740 0.001 0.000 0.266 8 N C 1.108 176.559 175.510 -0.098 0.000 1.168 8 N CA 0.095 53.097 53.050 -0.081 0.000 1.055 8 N CB 0.304 38.752 38.487 -0.065 0.000 1.393 8 N HN 0.815 nan 8.380 nan 0.000 0.514 9 L N 1.239 122.391 121.223 -0.118 0.000 1.990 9 L HA -0.226 4.115 4.340 0.001 0.000 0.213 9 L C 1.204 177.987 176.870 -0.145 0.000 1.072 9 L CA 1.367 56.118 54.840 -0.149 0.000 0.755 9 L CB -0.085 41.866 42.059 -0.180 0.000 0.889 9 L HN 0.379 nan 8.230 nan 0.000 0.432 10 D N -1.152 119.176 120.400 -0.120 0.000 2.144 10 D HA -0.185 4.456 4.640 0.001 0.000 0.199 10 D C 2.316 178.563 176.300 -0.089 0.000 0.984 10 D CA 1.480 55.420 54.000 -0.101 0.000 0.834 10 D CB -0.126 40.628 40.800 -0.076 0.000 0.955 10 D HN 0.170 nan 8.370 nan 0.000 0.465 11 S N -0.366 115.286 115.700 -0.080 0.000 2.368 11 S HA -0.075 4.396 4.470 0.001 0.000 0.224 11 S C 2.060 176.616 174.600 -0.073 0.000 1.029 11 S CA 0.518 58.679 58.200 -0.066 0.000 0.988 11 S CB -0.219 62.948 63.200 -0.056 0.000 0.838 11 S HN 0.171 nan 8.310 nan 0.000 0.462 12 I N 0.900 121.415 120.570 -0.092 0.000 2.202 12 I HA -0.137 4.034 4.170 0.001 0.000 0.242 12 I C 2.215 178.259 176.117 -0.121 0.000 1.091 12 I CA 1.248 62.488 61.300 -0.101 0.000 1.368 12 I CB -0.323 37.604 38.000 -0.122 0.000 1.058 12 I HN 0.318 nan 8.210 nan 0.000 0.410 13 I N 0.637 121.109 120.570 -0.162 0.000 2.226 13 I HA -0.237 3.934 4.170 0.001 0.000 0.245 13 I C 2.641 178.685 176.117 -0.122 0.000 1.100 13 I CA 1.664 62.842 61.300 -0.202 0.000 1.374 13 I CB -0.799 37.048 38.000 -0.254 0.000 1.057 13 I HN 0.270 nan 8.210 nan 0.000 0.413 14 G N 0.360 109.105 108.800 -0.092 0.000 2.446 14 G HA2 -0.253 3.708 3.960 0.001 0.000 0.217 14 G HA3 -0.253 3.708 3.960 0.001 0.000 0.217 14 G C 1.832 176.706 174.900 -0.043 0.000 1.168 14 G CA 0.591 45.651 45.100 -0.066 0.000 0.771 14 G HN 0.282 nan 8.290 nan 0.000 0.551 15 R N -0.477 120.000 120.500 -0.038 0.000 2.092 15 R HA 0.162 4.503 4.340 0.001 0.000 0.231 15 R C 2.652 178.957 176.300 0.008 0.000 1.119 15 R CA 0.568 56.660 56.100 -0.013 0.000 0.970 15 R CB -0.329 29.962 30.300 -0.015 0.000 0.864 15 R HN 0.329 nan 8.270 nan 0.000 0.440 16 L N 0.421 121.642 121.223 -0.005 0.000 2.083 16 L HA -0.175 4.166 4.340 0.001 0.000 0.209 16 L C 2.016 178.967 176.870 0.135 0.000 1.083 16 L CA 1.182 56.056 54.840 0.056 0.000 0.752 16 L CB -0.215 41.853 42.059 0.015 0.000 0.899 16 L HN 0.221 nan 8.230 nan 0.000 0.433 17 L N -1.129 120.124 121.223 0.050 0.000 2.446 17 L HA -0.062 4.279 4.340 0.001 0.000 0.219 17 L C 2.227 179.106 176.870 0.015 0.000 1.116 17 L CA 0.289 55.144 54.840 0.025 0.000 0.844 17 L CB -0.345 41.670 42.059 -0.074 0.000 0.970 17 L HN 0.259 nan 8.230 nan 0.000 0.457 18 E N 0.638 120.853 120.200 0.025 0.000 2.209 18 E HA -0.197 4.154 4.350 0.001 0.000 0.196 18 E C 1.926 178.566 176.600 0.066 0.000 0.993 18 E CA 1.498 57.916 56.400 0.031 0.000 0.819 18 E CB 0.158 29.877 29.700 0.032 0.000 0.745 18 E HN 0.467 nan 8.360 nan 0.000 0.477 19 V N -1.867 118.108 119.914 0.102 0.000 3.573 19 V HA -0.026 4.095 4.120 0.001 0.000 0.270 19 V C 1.779 177.980 176.094 0.177 0.000 1.221 19 V CA 0.621 63.023 62.300 0.170 0.000 1.163 19 V CB -0.099 31.881 31.823 0.262 0.000 0.847 19 V HN 0.160 nan 8.190 nan 0.000 0.468 20 Q N 1.649 121.501 119.800 0.088 0.000 2.152 20 Q HA -0.138 4.202 4.340 0.001 0.000 0.206 20 Q C 2.041 178.118 176.000 0.128 0.000 0.985 20 Q CA 1.952 57.807 55.803 0.086 0.000 0.863 20 Q CB -0.302 28.469 28.738 0.054 0.000 0.904 20 Q HN 0.802 nan 8.270 nan 0.000 0.422 21 G N -0.614 108.251 108.800 0.109 0.000 3.141 21 G HA2 0.077 4.038 3.960 0.001 0.000 0.218 21 G HA3 0.077 4.038 3.960 0.001 0.000 0.218 21 G C 0.115 175.082 174.900 0.112 0.000 1.170 21 G CA -0.171 44.988 45.100 0.097 0.000 0.769 21 G HN 0.047 nan 8.290 nan 0.000 0.546 22 S N -0.288 115.513 115.700 0.168 0.000 2.652 22 S HA 0.620 5.091 4.470 0.001 0.000 0.270 22 S C 0.815 175.464 174.600 0.081 0.000 1.243 22 S CA -0.528 57.756 58.200 0.141 0.000 0.999 22 S CB 0.814 64.131 63.200 0.194 0.000 0.973 22 S HN 0.670 nan 8.310 nan 0.000 0.544 23 R N 1.697 122.202 120.500 0.009 0.000 2.484 23 R HA 0.302 4.643 4.340 0.001 0.000 0.293 23 R C -2.831 173.311 176.300 -0.262 0.000 1.023 23 R CA -1.081 54.974 56.100 -0.075 0.000 1.037 23 R CB -1.823 28.448 30.300 -0.048 0.000 0.951 23 R HN 0.462 nan 8.270 nan 0.000 0.418 24 P HA 0.246 nan 4.420 nan 0.000 0.265 24 P C 1.009 177.901 177.300 -0.681 0.000 1.193 24 P CA 1.382 63.840 63.100 -1.071 0.000 0.765 24 P CB 1.238 32.579 31.700 -0.599 0.000 0.823 25 G N 1.601 109.950 108.800 -0.752 0.000 2.380 25 G HA2 -0.184 3.776 3.960 0.001 0.000 0.197 25 G HA3 -0.184 3.776 3.960 0.001 0.000 0.197 25 G C 0.206 175.143 174.900 0.062 0.000 1.001 25 G CA -0.389 44.629 45.100 -0.136 0.000 0.668 25 G HN 0.653 nan 8.290 nan 0.000 0.483 26 K N 1.417 121.865 120.400 0.080 0.000 2.451 26 K HA 0.239 4.559 4.320 0.001 0.000 0.280 26 K C -0.081 176.697 176.600 0.296 0.000 1.020 26 K CA -0.327 56.075 56.287 0.192 0.000 1.008 26 K CB 0.084 32.698 32.500 0.189 0.000 0.917 26 K HN 0.207 nan 8.250 nan 0.000 0.478 27 N N 1.851 120.657 118.700 0.177 0.000 2.503 27 N HA 0.131 4.871 4.740 0.001 0.000 0.267 27 N C -1.083 174.493 175.510 0.110 0.000 1.214 27 N CA -0.326 52.806 53.050 0.137 0.000 0.959 27 N CB 1.324 39.859 38.487 0.080 0.000 1.142 27 N HN 0.197 nan 8.380 nan 0.000 0.455 28 V N 1.924 121.873 119.914 0.058 0.000 2.357 28 V HA 0.202 4.323 4.120 0.001 0.000 0.284 28 V C -0.085 176.035 176.094 0.044 0.000 1.018 28 V CA -0.664 61.658 62.300 0.037 0.000 0.841 28 V CB 1.238 33.062 31.823 0.002 0.000 0.991 28 V HN 0.528 nan 8.190 nan 0.000 0.437 29 Q N 4.928 124.762 119.800 0.056 0.000 2.465 29 Q HA 0.505 4.846 4.340 0.001 0.000 0.237 29 Q C -0.710 175.358 176.000 0.114 0.000 1.051 29 Q CA 0.007 55.865 55.803 0.091 0.000 0.874 29 Q CB 0.680 29.430 28.738 0.019 0.000 1.207 29 Q HN 0.720 nan 8.270 nan 0.000 0.508 30 L N 1.498 122.813 121.223 0.154 0.000 2.476 30 L HA 0.368 4.708 4.340 0.001 0.000 0.255 30 L C 0.916 177.890 176.870 0.173 0.000 1.218 30 L CA -0.492 54.408 54.840 0.101 0.000 0.819 30 L CB 0.492 42.570 42.059 0.031 0.000 1.119 30 L HN 0.627 nan 8.230 nan 0.000 0.485 31 T N -3.145 111.464 114.554 0.090 0.000 2.868 31 T HA 0.047 4.397 4.350 0.001 0.000 0.292 31 T C 0.872 175.615 174.700 0.071 0.000 1.028 31 T CA -0.472 61.693 62.100 0.109 0.000 1.059 31 T CB 1.241 70.133 68.868 0.039 0.000 0.991 31 T HN 0.784 nan 8.240 nan 0.000 0.531 32 E N 1.402 121.672 120.200 0.117 0.000 2.085 32 E HA -0.256 4.095 4.350 0.001 0.000 0.194 32 E C 1.571 178.118 176.600 -0.088 0.000 0.994 32 E CA 1.457 57.854 56.400 -0.005 0.000 0.801 32 E CB -0.151 29.610 29.700 0.101 0.000 0.743 32 E HN 0.669 nan 8.360 nan 0.000 0.453 33 N N 0.797 119.466 118.700 -0.051 0.000 2.188 33 N HA -0.143 4.598 4.740 0.001 0.000 0.184 33 N C 1.547 176.998 175.510 -0.098 0.000 1.018 33 N CA 1.235 54.240 53.050 -0.074 0.000 0.858 33 N CB -0.209 38.248 38.487 -0.051 0.000 0.989 33 N HN 0.343 nan 8.380 nan 0.000 0.426 34 E N 0.492 120.640 120.200 -0.086 0.000 2.058 34 E HA -0.107 4.244 4.350 0.001 0.000 0.194 34 E C 1.949 178.463 176.600 -0.144 0.000 0.997 34 E CA 0.875 57.214 56.400 -0.100 0.000 0.801 34 E CB -0.102 29.554 29.700 -0.073 0.000 0.746 34 E HN 0.355 nan 8.360 nan 0.000 0.450 35 I N 0.558 121.018 120.570 -0.182 0.000 2.252 35 I HA -0.247 3.924 4.170 0.001 0.000 0.245 35 I C 2.454 178.374 176.117 -0.329 0.000 1.102 35 I CA 1.000 62.150 61.300 -0.252 0.000 1.385 35 I CB -0.249 37.554 38.000 -0.329 0.000 1.064 35 I HN 0.021 nan 8.210 nan 0.000 0.414 36 R N 0.776 121.103 120.500 -0.289 0.000 2.096 36 R HA -0.119 4.222 4.340 0.001 0.000 0.235 36 R C 2.439 178.605 176.300 -0.223 0.000 1.127 36 R CA 1.503 57.438 56.100 -0.275 0.000 0.968 36 R CB -0.714 29.469 30.300 -0.195 0.000 0.861 36 R HN 0.461 nan 8.270 nan 0.000 0.440 37 G N 1.093 109.787 108.800 -0.177 0.000 2.402 37 G HA2 -0.208 3.753 3.960 0.001 0.000 0.216 37 G HA3 -0.208 3.753 3.960 0.001 0.000 0.216 37 G C 1.451 176.254 174.900 -0.162 0.000 1.162 37 G CA 0.366 45.376 45.100 -0.149 0.000 0.777 37 G HN 0.110 nan 8.290 nan 0.000 0.539 38 L N 0.105 121.222 121.223 -0.176 0.000 2.012 38 L HA -0.168 4.173 4.340 0.001 0.000 0.210 38 L C 3.078 179.844 176.870 -0.174 0.000 1.073 38 L CA 1.112 55.851 54.840 -0.168 0.000 0.748 38 L CB -0.693 41.279 42.059 -0.145 0.000 0.891 38 L HN 0.260 nan 8.230 nan 0.000 0.431 39 C N -0.249 118.905 119.300 -0.243 0.000 2.429 39 C HA -0.128 4.333 4.460 0.001 0.000 0.277 39 C C 2.776 177.670 174.990 -0.160 0.000 1.262 39 C CA 0.440 59.314 59.018 -0.240 0.000 1.733 39 C CB -0.783 26.690 27.740 -0.445 0.000 2.010 39 C HN 0.422 nan 8.230 nan 0.000 0.483 40 L N 0.652 121.775 121.223 -0.166 0.000 2.056 40 L HA -0.117 4.224 4.340 0.001 0.000 0.207 40 L C 2.615 179.414 176.870 -0.118 0.000 1.078 40 L CA 1.351 56.117 54.840 -0.123 0.000 0.749 40 L CB -0.625 41.364 42.059 -0.116 0.000 0.901 40 L HN 0.206 nan 8.230 nan 0.000 0.433 41 K N 0.605 120.921 120.400 -0.141 0.000 2.057 41 K HA -0.144 4.177 4.320 0.001 0.000 0.206 41 K C 2.321 178.790 176.600 -0.218 0.000 1.050 41 K CA 1.810 58.004 56.287 -0.155 0.000 0.935 41 K CB -0.322 32.086 32.500 -0.154 0.000 0.715 41 K HN 0.332 nan 8.250 nan 0.000 0.439 42 S N 0.089 115.629 115.700 -0.268 0.000 2.383 42 S HA -0.174 4.297 4.470 0.001 0.000 0.227 42 S C 2.177 176.419 174.600 -0.596 0.000 1.026 42 S CA 1.019 58.908 58.200 -0.518 0.000 0.981 42 S CB -0.418 62.522 63.200 -0.434 0.000 0.818 42 S HN 0.400 nan 8.310 nan 0.000 0.472 43 R N 1.507 121.916 120.500 -0.152 0.000 2.083 43 R HA -0.147 4.194 4.340 0.001 0.000 0.237 43 R C 2.275 178.578 176.300 0.005 0.000 1.137 43 R CA 1.941 58.085 56.100 0.074 0.000 0.951 43 R CB -0.375 29.967 30.300 0.071 0.000 0.851 43 R HN 0.651 nan 8.270 nan 0.000 0.434 44 E N 0.250 120.409 120.200 -0.069 0.000 2.085 44 E HA -0.215 4.135 4.350 0.001 0.000 0.194 44 E C 2.112 178.679 176.600 -0.055 0.000 0.994 44 E CA 1.679 58.050 56.400 -0.047 0.000 0.801 44 E CB -0.207 29.455 29.700 -0.063 0.000 0.743 44 E HN 0.441 nan 8.360 nan 0.000 0.453 45 I N 0.555 121.031 120.570 -0.156 0.000 2.142 45 I HA -0.272 3.898 4.170 0.001 0.000 0.240 45 I C 2.144 178.239 176.117 -0.036 0.000 1.078 45 I CA 1.124 62.331 61.300 -0.156 0.000 1.343 45 I CB -0.387 37.444 38.000 -0.281 0.000 1.046 45 I HN 0.011 nan 8.210 nan 0.000 0.405 46 F N 0.968 120.959 119.950 0.070 0.000 2.120 46 F HA -0.211 4.316 4.527 0.001 0.000 0.300 46 F C 2.327 178.174 175.800 0.080 0.000 1.095 46 F CA 1.356 59.412 58.000 0.093 0.000 1.249 46 F CB -1.138 37.922 39.000 0.099 0.000 0.995 46 F HN -0.009 nan 8.300 nan 0.000 0.480 47 L N -0.423 120.942 121.223 0.236 0.000 2.217 47 L HA -0.129 4.211 4.340 0.001 0.000 0.211 47 L C 2.468 179.403 176.870 0.109 0.000 1.107 47 L CA 1.285 56.215 54.840 0.151 0.000 0.783 47 L CB -0.767 41.357 42.059 0.108 0.000 0.919 47 L HN 0.240 nan 8.230 nan 0.000 0.442 48 S N -1.568 114.188 115.700 0.093 0.000 2.461 48 S HA -0.032 4.439 4.470 0.001 0.000 0.228 48 S C 0.919 175.577 174.600 0.097 0.000 1.005 48 S CA 0.038 58.282 58.200 0.074 0.000 0.942 48 S CB -0.054 63.174 63.200 0.046 0.000 0.776 48 S HN 0.416 nan 8.310 nan 0.000 0.514 49 Q N 1.640 121.524 119.800 0.139 0.000 2.205 49 Q HA 0.520 4.860 4.340 0.001 0.000 0.249 49 Q C -2.739 173.345 176.000 0.141 0.000 0.948 49 Q CA -2.620 53.278 55.803 0.160 0.000 0.895 49 Q CB 0.709 29.590 28.738 0.238 0.000 1.249 49 Q HN 0.211 nan 8.270 nan 0.000 0.458 50 P HA 0.045 nan 4.420 nan 0.000 0.272 50 P C 0.066 177.418 177.300 0.087 0.000 1.230 50 P CA -0.019 63.132 63.100 0.084 0.000 0.788 50 P CB 0.671 32.406 31.700 0.057 0.000 0.949 51 I N 0.559 121.170 120.570 0.069 0.000 2.546 51 I HA -0.059 4.111 4.170 0.001 0.000 0.255 51 I C 0.399 176.535 176.117 0.033 0.000 1.163 51 I CA 0.733 62.066 61.300 0.055 0.000 1.457 51 I CB 0.148 38.178 38.000 0.050 0.000 1.092 51 I HN 0.126 nan 8.210 nan 0.000 0.434 52 L N 2.544 123.784 121.223 0.030 0.000 2.283 52 L HA 0.401 4.742 4.340 0.001 0.000 0.281 52 L C -0.541 176.320 176.870 -0.014 0.000 1.033 52 L CA -0.402 54.442 54.840 0.007 0.000 0.848 52 L CB 0.667 42.748 42.059 0.036 0.000 1.226 52 L HN -0.054 nan 8.230 nan 0.000 0.429 53 L N 4.426 125.618 121.223 -0.051 0.000 2.453 53 L HA 0.201 4.541 4.340 0.001 0.000 0.272 53 L C 0.365 177.158 176.870 -0.128 0.000 1.182 53 L CA 0.231 55.009 54.840 -0.103 0.000 0.858 53 L CB 0.264 42.207 42.059 -0.192 0.000 1.120 53 L HN 0.561 nan 8.230 nan 0.000 0.474 54 E N 5.190 125.316 120.200 -0.122 0.000 2.102 54 E HA 0.475 4.826 4.350 0.001 0.000 0.263 54 E C -0.971 175.536 176.600 -0.155 0.000 0.894 54 E CA -0.312 56.027 56.400 -0.102 0.000 0.746 54 E CB 1.415 31.088 29.700 -0.045 0.000 1.129 54 E HN 0.432 nan 8.360 nan 0.000 0.416 55 L N 1.884 122.998 121.223 -0.181 0.000 2.319 55 L HA 0.527 4.868 4.340 0.001 0.000 0.267 55 L C -0.006 176.793 176.870 -0.118 0.000 1.011 55 L CA -0.902 53.805 54.840 -0.222 0.000 0.818 55 L CB 1.797 43.646 42.059 -0.350 0.000 1.316 55 L HN 0.383 nan 8.230 nan 0.000 0.432 56 E N 0.374 120.522 120.200 -0.087 0.000 2.266 56 E HA 0.596 4.946 4.350 0.001 0.000 0.268 56 E C -0.848 175.726 176.600 -0.043 0.000 0.879 56 E CA -0.780 55.591 56.400 -0.049 0.000 0.762 56 E CB 2.285 31.970 29.700 -0.025 0.000 1.199 56 E HN 0.660 nan 8.360 nan 0.000 0.422 57 A N 3.414 126.206 122.820 -0.046 0.000 2.425 57 A HA 0.327 4.647 4.320 0.001 0.000 0.242 57 A C -2.032 175.528 177.584 -0.039 0.000 1.077 57 A CA -0.867 51.139 52.037 -0.051 0.000 0.781 57 A CB -0.351 18.616 19.000 -0.055 0.000 1.020 57 A HN 0.390 nan 8.150 nan 0.000 0.494 58 P HA 0.521 nan 4.420 nan 0.000 0.277 58 P C -1.163 176.086 177.300 -0.086 0.000 1.240 58 P CA -0.144 62.912 63.100 -0.073 0.000 0.798 58 P CB 1.196 32.850 31.700 -0.076 0.000 0.979 59 L N 1.318 122.466 121.223 -0.124 0.000 2.591 59 L HA 0.437 4.778 4.340 0.001 0.000 0.257 59 L C -1.324 175.417 176.870 -0.214 0.000 0.935 59 L CA -0.465 54.286 54.840 -0.148 0.000 0.873 59 L CB 2.168 44.166 42.059 -0.102 0.000 1.397 59 L HN 0.249 nan 8.230 nan 0.000 0.414 60 K N 5.486 125.697 120.400 -0.314 0.000 2.274 60 K HA 0.648 4.969 4.320 0.001 0.000 0.262 60 K C -1.249 175.202 176.600 -0.247 0.000 0.961 60 K CA -0.557 55.538 56.287 -0.320 0.000 0.833 60 K CB 2.098 34.306 32.500 -0.487 0.000 1.102 60 K HN 0.514 nan 8.250 nan 0.000 0.436 61 I N 2.592 123.045 120.570 -0.196 0.000 2.404 61 I HA 0.321 4.492 4.170 0.001 0.000 0.293 61 I C -0.400 175.589 176.117 -0.214 0.000 0.992 61 I CA -0.864 60.324 61.300 -0.187 0.000 1.149 61 I CB 1.499 39.425 38.000 -0.124 0.000 1.315 61 I HN 0.519 nan 8.210 nan 0.000 0.446 62 C N 4.113 123.204 119.300 -0.347 0.000 2.563 62 C HA 0.773 5.234 4.460 0.001 0.000 0.314 62 C C 0.959 175.826 174.990 -0.204 0.000 1.199 62 C CA -0.528 58.271 59.018 -0.364 0.000 1.564 62 C CB 1.128 28.389 27.740 -0.800 0.000 2.173 62 C HN 0.967 nan 8.230 nan 0.000 0.485 63 G N 0.805 109.518 108.800 -0.145 0.000 2.574 63 G HA2 0.450 4.410 3.960 0.001 0.000 0.248 63 G HA3 0.450 4.410 3.960 0.001 0.000 0.248 63 G C -0.767 173.998 174.900 -0.226 0.000 1.422 63 G CA -0.237 44.774 45.100 -0.147 0.000 1.051 63 G HN 0.747 nan 8.290 nan 0.000 0.560 64 D N -0.466 119.667 120.400 -0.445 0.000 2.478 64 D HA 0.094 4.735 4.640 0.001 0.000 0.234 64 D C 1.062 177.030 176.300 -0.554 0.000 1.154 64 D CA 0.017 53.653 54.000 -0.607 0.000 0.874 64 D CB 1.208 41.485 40.800 -0.871 0.000 1.198 64 D HN 0.034 nan 8.370 nan 0.000 0.455 65 I N 0.448 120.785 120.570 -0.388 0.000 3.971 65 I HA -0.043 4.128 4.170 0.001 0.000 0.303 65 I C 0.407 176.495 176.117 -0.047 0.000 1.233 65 I CA 0.218 61.424 61.300 -0.157 0.000 1.346 65 I CB -0.571 37.431 38.000 0.002 0.000 1.273 65 I HN 0.456 nan 8.210 nan 0.000 0.448 66 H N 1.907 120.920 119.070 -0.095 0.000 2.677 66 H HA -0.166 4.390 4.556 0.001 0.000 0.321 66 H C 1.564 176.925 175.328 0.055 0.000 1.171 66 H CA 0.895 56.921 56.048 -0.036 0.000 1.139 66 H CB -1.566 28.243 29.762 0.080 0.000 1.515 66 H HN 0.647 nan 8.280 nan 0.000 0.423 67 G N 0.468 109.351 108.800 0.138 0.000 2.175 67 G HA2 -0.370 3.590 3.960 0.001 0.000 0.265 67 G HA3 -0.370 3.590 3.960 0.001 0.000 0.265 67 G C 0.490 175.520 174.900 0.217 0.000 0.979 67 G CA 0.597 45.800 45.100 0.171 0.000 0.663 67 G HN 0.593 nan 8.290 nan 0.000 0.533 68 Q N -0.154 119.771 119.800 0.208 0.000 3.026 68 Q HA 0.329 4.670 4.340 0.001 0.000 0.258 68 Q C 1.153 177.293 176.000 0.234 0.000 1.388 68 Q CA -0.697 55.239 55.803 0.222 0.000 1.000 68 Q CB -0.005 28.847 28.738 0.191 0.000 1.634 68 Q HN 0.540 nan 8.270 nan 0.000 0.571 69 Y N 0.926 121.316 120.300 0.150 0.000 2.114 69 Y HA -0.332 4.219 4.550 0.000 0.000 0.282 69 Y C 0.906 176.808 175.900 0.004 0.000 1.165 69 Y CA 1.806 59.944 58.100 0.064 0.000 1.148 69 Y CB 0.021 38.505 38.460 0.039 0.000 0.972 69 Y HN 0.485 nan 8.280 nan 0.000 0.504 70 Y N 0.052 120.332 120.300 -0.034 0.000 2.439 70 Y HA -0.147 4.404 4.550 0.001 0.000 0.292 70 Y C 2.278 178.137 175.900 -0.069 0.000 1.130 70 Y CA 1.351 59.387 58.100 -0.106 0.000 1.254 70 Y CB -0.295 38.173 38.460 0.014 0.000 1.000 70 Y HN 0.162 nan 8.280 nan 0.000 0.554 71 D N -0.304 120.160 120.400 0.106 0.000 2.149 71 D HA -0.130 4.511 4.640 0.001 0.000 0.201 71 D C 2.163 178.435 176.300 -0.046 0.000 0.972 71 D CA 0.755 54.790 54.000 0.059 0.000 0.835 71 D CB -0.270 40.581 40.800 0.085 0.000 0.966 71 D HN 0.276 nan 8.370 nan 0.000 0.476 72 L N 0.993 122.151 121.223 -0.109 0.000 2.046 72 L HA -0.119 4.222 4.340 0.001 0.000 0.208 72 L C 2.177 178.851 176.870 -0.327 0.000 1.077 72 L CA 1.367 56.065 54.840 -0.237 0.000 0.747 72 L CB -0.577 41.387 42.059 -0.158 0.000 0.896 72 L HN -0.028 nan 8.230 nan 0.000 0.432 73 L N -0.908 120.140 121.223 -0.291 0.000 2.083 73 L HA -0.175 4.166 4.340 0.001 0.000 0.209 73 L C 2.740 179.555 176.870 -0.091 0.000 1.083 73 L CA 0.800 55.553 54.840 -0.145 0.000 0.752 73 L CB -0.722 41.199 42.059 -0.231 0.000 0.899 73 L HN 0.228 nan 8.230 nan 0.000 0.433 74 R N 0.291 120.752 120.500 -0.065 0.000 2.092 74 R HA -0.051 4.290 4.340 0.001 0.000 0.231 74 R C 2.237 178.545 176.300 0.013 0.000 1.119 74 R CA 1.078 57.169 56.100 -0.016 0.000 0.970 74 R CB -0.986 29.396 30.300 0.137 0.000 0.864 74 R HN 0.362 nan 8.270 nan 0.000 0.440 75 L N -0.253 120.932 121.223 -0.064 0.000 2.042 75 L HA -0.190 4.151 4.340 0.001 0.000 0.210 75 L C 2.192 178.986 176.870 -0.126 0.000 1.076 75 L CA 1.329 56.112 54.840 -0.095 0.000 0.749 75 L CB -0.397 41.510 42.059 -0.253 0.000 0.893 75 L HN 0.023 nan 8.230 nan 0.000 0.432 76 F N -0.207 119.560 119.950 -0.305 0.000 2.206 76 F HA -0.153 4.374 4.527 0.001 0.000 0.298 76 F C 2.622 177.974 175.800 -0.748 0.000 1.090 76 F CA 1.118 58.704 58.000 -0.689 0.000 1.323 76 F CB -0.701 37.511 39.000 -1.314 0.000 1.028 76 F HN 0.165 nan 8.300 nan 0.000 0.492 77 E N -0.530 119.446 120.200 -0.374 0.000 2.058 77 E HA -0.257 4.093 4.350 0.001 0.000 0.194 77 E C 2.049 178.575 176.600 -0.124 0.000 0.997 77 E CA 1.735 58.053 56.400 -0.137 0.000 0.801 77 E CB -0.251 29.328 29.700 -0.201 0.000 0.746 77 E HN 0.413 nan 8.360 nan 0.000 0.450 78 Y N -0.610 119.717 120.300 0.045 0.000 2.314 78 Y HA 0.145 4.696 4.550 0.001 0.000 0.294 78 Y C 2.423 178.361 175.900 0.063 0.000 1.119 78 Y CA 1.046 59.179 58.100 0.056 0.000 1.179 78 Y CB -0.496 37.988 38.460 0.040 0.000 1.025 78 Y HN 0.134 nan 8.280 nan 0.000 0.541 79 G N -0.850 108.093 108.800 0.239 0.000 2.511 79 G HA2 0.342 4.302 3.960 0.001 0.000 0.217 79 G HA3 0.342 4.302 3.960 0.001 0.000 0.217 79 G C 0.405 175.431 174.900 0.210 0.000 1.133 79 G CA 0.562 45.793 45.100 0.219 0.000 0.792 79 G HN 0.588 nan 8.290 nan 0.000 0.539 80 G N -1.014 107.911 108.800 0.208 0.000 3.363 80 G HA2 -0.006 3.954 3.960 0.001 0.000 0.685 80 G HA3 -0.006 3.954 3.960 0.001 0.000 0.685 80 G C -0.521 174.507 174.900 0.213 0.000 1.199 80 G CA -1.008 44.203 45.100 0.185 0.000 0.946 80 G HN 0.201 nan 8.290 nan 0.000 0.558 81 F N 2.854 122.859 119.950 0.092 0.000 2.518 81 F HA 0.401 4.928 4.527 0.001 0.000 0.359 81 F C -1.096 174.570 175.800 -0.223 0.000 1.118 81 F CA -1.096 56.833 58.000 -0.118 0.000 1.287 81 F CB 0.855 39.789 39.000 -0.110 0.000 1.132 81 F HN 0.263 nan 8.300 nan 0.000 0.587 82 P HA -0.054 nan 4.420 nan 0.000 0.263 82 P C -2.124 174.839 177.300 -0.562 0.000 1.175 82 P CA -0.551 62.235 63.100 -0.524 0.000 0.761 82 P CB 0.123 31.232 31.700 -0.984 0.000 0.794 83 P HA 0.109 nan 4.420 nan 0.000 0.266 83 P C 0.888 178.031 177.300 -0.262 0.000 1.561 83 P CA 0.104 62.805 63.100 -0.665 0.000 1.089 83 P CB 0.240 31.425 31.700 -0.858 0.000 1.534 84 E N 0.785 120.896 120.200 -0.147 0.000 2.118 84 E HA -0.061 4.290 4.350 0.001 0.000 0.195 84 E C -0.062 176.501 176.600 -0.061 0.000 0.992 84 E CA 0.875 57.239 56.400 -0.060 0.000 0.804 84 E CB 0.160 29.865 29.700 0.009 0.000 0.741 84 E HN 0.145 nan 8.360 nan 0.000 0.458 85 S N 0.239 115.904 115.700 -0.057 0.000 2.566 85 S HA 0.387 4.857 4.470 0.001 0.000 0.298 85 S C -0.835 173.650 174.600 -0.191 0.000 1.083 85 S CA -1.057 57.035 58.200 -0.179 0.000 0.978 85 S CB 1.541 64.532 63.200 -0.349 0.000 1.073 85 S HN 0.150 nan 8.310 nan 0.000 0.491 86 N N 0.940 119.500 118.700 -0.232 0.000 2.498 86 N HA 0.455 5.196 4.740 0.001 0.000 0.287 86 N C -1.509 173.831 175.510 -0.284 0.000 1.097 86 N CA -0.035 52.958 53.050 -0.094 0.000 0.973 86 N CB 0.604 39.090 38.487 -0.002 0.000 1.153 86 N HN 0.523 nan 8.380 nan 0.000 0.472 87 Y N 0.346 120.669 120.300 0.037 0.000 2.462 87 Y HA 0.456 5.006 4.550 0.001 0.000 0.346 87 Y C -0.444 175.399 175.900 -0.094 0.000 0.976 87 Y CA -1.032 57.006 58.100 -0.104 0.000 1.044 87 Y CB 1.897 40.281 38.460 -0.126 0.000 1.230 87 Y HN 0.300 nan 8.280 nan 0.000 0.455 88 L N 4.182 125.415 121.223 0.017 0.000 2.343 88 L HA 0.630 4.970 4.340 0.001 0.000 0.278 88 L C -1.893 174.932 176.870 -0.076 0.000 0.996 88 L CA -0.565 54.306 54.840 0.052 0.000 0.831 88 L CB 0.185 42.249 42.059 0.008 0.000 1.232 88 L HN 0.395 nan 8.230 nan 0.000 0.413 89 F N 4.792 124.757 119.950 0.024 0.000 2.422 89 F HA 0.413 4.941 4.527 0.001 0.000 0.333 89 F C 0.892 176.749 175.800 0.096 0.000 1.095 89 F CA -0.463 57.591 58.000 0.089 0.000 1.038 89 F CB 1.504 40.631 39.000 0.211 0.000 1.156 89 F HN 0.353 nan 8.300 nan 0.000 0.483 90 L N 2.640 123.965 121.223 0.170 0.000 2.653 90 L HA 0.414 4.754 4.340 0.001 0.000 0.231 90 L C 0.769 177.634 176.870 -0.007 0.000 1.153 90 L CA 0.095 54.974 54.840 0.066 0.000 0.933 90 L CB -0.901 41.166 42.059 0.013 0.000 1.175 90 L HN 0.904 nan 8.230 nan 0.000 0.473 91 G N -0.663 107.972 108.800 -0.275 0.000 2.434 91 G HA2 -0.101 3.860 3.960 0.001 0.000 0.671 91 G HA3 -0.101 3.860 3.960 0.001 0.000 0.671 91 G C -0.833 173.324 174.900 -1.237 0.000 1.280 91 G CA -0.744 43.786 45.100 -0.950 0.000 0.975 91 G HN 0.116 nan 8.290 nan 0.000 0.510 92 D N -1.462 118.149 120.400 -1.315 0.000 2.828 92 D HA -0.145 4.496 4.640 0.001 0.000 0.241 92 D C 0.732 176.420 176.300 -1.020 0.000 1.142 92 D CA 1.597 54.956 54.000 -1.067 0.000 0.755 92 D CB -1.144 39.114 40.800 -0.904 0.000 1.014 92 D HN 0.641 nan 8.370 nan 0.000 0.420 93 Y N -1.279 118.719 120.300 -0.503 0.000 2.397 93 Y HA 0.122 4.673 4.550 0.001 0.000 0.292 93 Y C 1.758 177.461 175.900 -0.328 0.000 1.115 93 Y CA 0.562 58.436 58.100 -0.377 0.000 1.208 93 Y CB 0.049 38.310 38.460 -0.331 0.000 1.046 93 Y HN 0.257 nan 8.280 nan 0.000 0.552 94 V N -3.130 116.617 119.914 -0.278 0.000 3.177 94 V HA 0.648 4.768 4.120 0.001 0.000 0.319 94 V C -0.732 175.365 176.094 0.005 0.000 1.125 94 V CA -1.287 60.867 62.300 -0.243 0.000 1.029 94 V CB 1.827 33.198 31.823 -0.755 0.000 1.119 94 V HN 0.175 nan 8.190 nan 0.000 0.452 95 D N 0.269 120.763 120.400 0.158 0.000 10.746 95 D HA -0.074 4.567 4.640 0.001 0.000 0.347 95 D C 0.788 177.220 176.300 0.220 0.000 3.135 95 D CA 0.673 54.847 54.000 0.289 0.000 2.657 95 D CB -0.163 40.867 40.800 0.384 0.000 1.219 95 D HN 1.012 nan 8.370 nan 0.000 0.943 96 R N -1.811 118.797 120.500 0.180 0.000 1.364 96 R HA -0.181 4.159 4.340 0.001 0.000 0.054 96 R C 1.111 177.472 176.300 0.101 0.000 0.950 96 R CA 2.207 58.351 56.100 0.074 0.000 1.972 96 R CB -2.045 28.198 30.300 -0.096 0.000 0.282 96 R HN 0.726 nan 8.270 nan 0.000 0.723 97 G N 1.013 109.905 108.800 0.153 0.000 2.606 97 G HA2 0.287 4.247 3.960 0.001 0.000 0.252 97 G HA3 0.287 4.247 3.960 0.001 0.000 0.252 97 G C 0.751 175.747 174.900 0.161 0.000 1.206 97 G CA 0.050 45.247 45.100 0.162 0.000 0.861 97 G HN 0.262 nan 8.290 nan 0.000 0.561 98 K N -0.560 119.933 120.400 0.154 0.000 2.418 98 K HA 0.025 4.346 4.320 0.001 0.000 0.195 98 K C 0.920 177.619 176.600 0.165 0.000 1.035 98 K CA 0.663 57.037 56.287 0.144 0.000 1.003 98 K CB 0.364 32.936 32.500 0.119 0.000 0.793 98 K HN 0.463 nan 8.250 nan 0.000 0.494 99 Q N -0.212 119.703 119.800 0.192 0.000 2.333 99 Q HA 0.209 4.549 4.340 0.001 0.000 0.365 99 Q C 0.218 176.309 176.000 0.152 0.000 0.882 99 Q CA -0.205 55.703 55.803 0.175 0.000 1.124 99 Q CB 1.342 30.219 28.738 0.232 0.000 1.345 99 Q HN 0.028 nan 8.270 nan 0.000 0.409 100 S N 0.453 116.264 115.700 0.184 0.000 2.374 100 S HA -0.174 4.297 4.470 0.001 0.000 0.227 100 S C 1.712 176.403 174.600 0.152 0.000 1.037 100 S CA 1.294 59.593 58.200 0.164 0.000 1.024 100 S CB 0.025 63.383 63.200 0.264 0.000 0.861 100 S HN 0.463 nan 8.310 nan 0.000 0.456 101 L N 0.877 122.228 121.223 0.214 0.000 1.994 101 L HA -0.173 4.167 4.340 0.001 0.000 0.208 101 L C 2.554 179.433 176.870 0.016 0.000 1.071 101 L CA 1.413 56.356 54.840 0.172 0.000 0.745 101 L CB -0.592 41.589 42.059 0.204 0.000 0.892 101 L HN 0.219 nan 8.230 nan 0.000 0.431 102 E N -0.445 119.659 120.200 -0.159 0.000 2.085 102 E HA -0.185 4.166 4.350 0.001 0.000 0.194 102 E C 2.076 178.412 176.600 -0.440 0.000 0.994 102 E CA 1.884 57.963 56.400 -0.534 0.000 0.801 102 E CB -0.424 28.552 29.700 -1.207 0.000 0.743 102 E HN 0.396 nan 8.360 nan 0.000 0.453 103 T N 1.054 115.517 114.554 -0.152 0.000 2.580 103 T HA -0.211 4.139 4.350 0.001 0.000 0.265 103 T C 1.880 176.599 174.700 0.031 0.000 1.063 103 T CA 1.419 63.592 62.100 0.121 0.000 1.170 103 T CB -0.436 68.517 68.868 0.143 0.000 0.863 103 T HN 0.066 nan 8.240 nan 0.000 0.418 104 I N 0.756 121.334 120.570 0.014 0.000 2.226 104 I HA -0.131 4.039 4.170 0.001 0.000 0.245 104 I C 2.485 178.650 176.117 0.080 0.000 1.100 104 I CA 0.712 62.033 61.300 0.036 0.000 1.374 104 I CB -0.651 37.416 38.000 0.111 0.000 1.057 104 I HN 0.342 nan 8.210 nan 0.000 0.413 105 C N -0.263 119.086 119.300 0.082 0.000 2.429 105 C HA -0.140 4.320 4.460 0.001 0.000 0.277 105 C C 2.693 177.643 174.990 -0.066 0.000 1.262 105 C CA 0.981 60.019 59.018 0.033 0.000 1.733 105 C CB -1.316 26.427 27.740 0.005 0.000 2.010 105 C HN 0.619 nan 8.230 nan 0.000 0.483 106 L N 0.420 121.606 121.223 -0.062 0.000 2.083 106 L HA -0.071 4.270 4.340 0.001 0.000 0.209 106 L C 2.256 179.020 176.870 -0.176 0.000 1.083 106 L CA 1.797 56.565 54.840 -0.121 0.000 0.752 106 L CB -0.581 41.554 42.059 0.128 0.000 0.899 106 L HN 0.309 nan 8.230 nan 0.000 0.433 107 L N -1.466 119.728 121.223 -0.048 0.000 2.056 107 L HA -0.194 4.147 4.340 0.001 0.000 0.207 107 L C 2.436 179.297 176.870 -0.015 0.000 1.078 107 L CA 1.022 55.856 54.840 -0.010 0.000 0.749 107 L CB -0.530 41.395 42.059 -0.223 0.000 0.901 107 L HN 0.280 nan 8.230 nan 0.000 0.433 108 L N -0.395 120.816 121.223 -0.019 0.000 2.093 108 L HA -0.168 4.172 4.340 0.001 0.000 0.208 108 L C 2.920 179.705 176.870 -0.142 0.000 1.085 108 L CA 1.029 55.864 54.840 -0.008 0.000 0.755 108 L CB -0.864 41.225 42.059 0.050 0.000 0.904 108 L HN 0.232 nan 8.230 nan 0.000 0.435 109 A N -0.290 122.395 122.820 -0.226 0.000 1.883 109 A HA -0.248 4.073 4.320 0.001 0.000 0.217 109 A C 2.088 179.449 177.584 -0.371 0.000 1.186 109 A CA 1.621 53.466 52.037 -0.321 0.000 0.624 109 A CB -0.881 17.877 19.000 -0.403 0.000 0.822 109 A HN 0.328 nan 8.150 nan 0.000 0.444 110 Y N -0.017 120.004 120.300 -0.465 0.000 2.224 110 Y HA -0.158 4.393 4.550 0.001 0.000 0.289 110 Y C 2.378 177.890 175.900 -0.647 0.000 1.146 110 Y CA 1.573 59.230 58.100 -0.739 0.000 1.182 110 Y CB -0.580 37.007 38.460 -1.456 0.000 0.983 110 Y HN 0.327 nan 8.280 nan 0.000 0.524 111 K N 0.822 121.073 120.400 -0.248 0.000 2.032 111 K HA -0.151 4.170 4.320 0.001 0.000 0.209 111 K C 1.788 178.307 176.600 -0.135 0.000 1.048 111 K CA 1.721 58.013 56.287 0.008 0.000 0.927 111 K CB -0.755 31.801 32.500 0.093 0.000 0.712 111 K HN 0.336 nan 8.250 nan 0.000 0.441 112 I N 0.092 120.539 120.570 -0.206 0.000 2.353 112 I HA -0.170 4.000 4.170 0.001 0.000 0.248 112 I C 2.206 178.171 176.117 -0.253 0.000 1.119 112 I CA 1.044 62.209 61.300 -0.224 0.000 1.417 112 I CB -0.183 37.683 38.000 -0.223 0.000 1.078 112 I HN 0.109 nan 8.210 nan 0.000 0.421 113 K N 0.911 121.103 120.400 -0.348 0.000 2.103 113 K HA -0.105 4.215 4.320 0.001 0.000 0.204 113 K C -0.062 176.114 176.600 -0.707 0.000 1.052 113 K CA 1.455 57.388 56.287 -0.590 0.000 0.945 113 K CB 0.040 32.069 32.500 -0.786 0.000 0.722 113 K HN 0.273 nan 8.250 nan 0.000 0.443 114 Y N 0.067 120.322 120.300 -0.074 0.000 2.511 114 Y HA 0.305 4.856 4.550 0.001 0.000 0.356 114 Y C -2.139 173.716 175.900 -0.075 0.000 1.002 114 Y CA -2.563 55.507 58.100 -0.051 0.000 1.127 114 Y CB 1.291 39.733 38.460 -0.031 0.000 1.137 114 Y HN 0.094 nan 8.280 nan 0.000 0.652 115 P HA -0.096 nan 4.420 nan 0.000 0.226 115 P C 0.550 177.760 177.300 -0.150 0.000 1.153 115 P CA 1.335 64.381 63.100 -0.089 0.000 0.777 115 P CB 0.672 32.333 31.700 -0.066 0.000 0.794 116 E N -0.446 119.744 120.200 -0.017 0.000 2.481 116 E HA 0.088 4.438 4.350 0.001 0.000 0.198 116 E C 0.320 177.014 176.600 0.158 0.000 1.027 116 E CA 0.205 56.678 56.400 0.122 0.000 0.900 116 E CB -0.085 29.713 29.700 0.165 0.000 0.993 116 E HN 0.393 nan 8.360 nan 0.000 0.482 117 N N -0.416 118.291 118.700 0.012 0.000 2.160 117 N HA 0.140 4.881 4.740 0.001 0.000 0.226 117 N C -1.042 174.546 175.510 0.131 0.000 1.256 117 N CA -0.079 53.047 53.050 0.126 0.000 0.890 117 N CB 0.924 39.472 38.487 0.101 0.000 1.116 117 N HN -0.077 nan 8.380 nan 0.000 0.517 118 F N 0.655 120.347 119.950 -0.430 0.000 2.605 118 F HA 0.514 5.041 4.527 0.001 0.000 0.320 118 F C -1.900 173.589 175.800 -0.519 0.000 1.159 118 F CA -0.937 56.960 58.000 -0.172 0.000 0.999 118 F CB 0.990 40.007 39.000 0.029 0.000 1.258 118 F HN -0.251 nan 8.300 nan 0.000 0.464 119 F N 5.945 125.888 119.950 -0.011 0.000 2.591 119 F HA 0.675 5.203 4.527 0.001 0.000 0.309 119 F C -1.279 174.588 175.800 0.112 0.000 1.098 119 F CA -0.878 57.203 58.000 0.136 0.000 0.937 119 F CB 2.180 41.242 39.000 0.103 0.000 1.250 119 F HN 0.177 nan 8.300 nan 0.000 0.447 120 L N 4.345 125.798 121.223 0.383 0.000 2.372 120 L HA 0.544 4.885 4.340 0.001 0.000 0.274 120 L C -0.785 176.218 176.870 0.221 0.000 0.988 120 L CA -0.536 54.486 54.840 0.305 0.000 0.833 120 L CB 1.674 43.847 42.059 0.191 0.000 1.236 120 L HN 0.494 nan 8.230 nan 0.000 0.410 121 L N 2.395 123.743 121.223 0.207 0.000 2.439 121 L HA 0.493 4.833 4.340 0.001 0.000 0.259 121 L C 0.527 177.380 176.870 -0.028 0.000 1.129 121 L CA -0.676 54.192 54.840 0.048 0.000 0.803 121 L CB 0.950 43.011 42.059 0.003 0.000 1.161 121 L HN 0.583 nan 8.230 nan 0.000 0.462 122 R N 0.136 120.561 120.500 -0.126 0.000 2.340 122 R HA 0.371 4.711 4.340 0.001 0.000 0.300 122 R C -0.106 175.976 176.300 -0.363 0.000 1.069 122 R CA -0.128 55.836 56.100 -0.227 0.000 0.984 122 R CB 1.020 31.222 30.300 -0.163 0.000 1.003 122 R HN 0.825 nan 8.270 nan 0.000 0.459 123 G N 1.554 109.977 108.800 -0.629 0.000 2.491 123 G HA2 0.008 3.968 3.960 0.001 0.000 0.327 123 G HA3 0.008 3.968 3.960 0.001 0.000 0.327 123 G C 0.658 175.114 174.900 -0.739 0.000 1.189 123 G CA -0.705 43.761 45.100 -1.057 0.000 0.956 123 G HN 0.823 nan 8.290 nan 0.000 0.491 124 N N -0.730 117.475 118.700 -0.825 0.000 2.364 124 N HA -0.169 4.572 4.740 0.001 0.000 0.183 124 N C 1.087 176.332 175.510 -0.442 0.000 1.022 124 N CA 1.210 53.854 53.050 -0.676 0.000 0.883 124 N CB -0.366 37.250 38.487 -1.451 0.000 0.965 124 N HN 0.655 nan 8.380 nan 0.000 0.438 125 H N -0.056 118.773 119.070 -0.403 0.000 2.551 125 H HA 0.122 4.679 4.556 0.001 0.000 0.266 125 H C 0.089 175.268 175.328 -0.249 0.000 0.977 125 H CA 0.352 56.278 56.048 -0.204 0.000 1.163 125 H CB 0.395 30.063 29.762 -0.156 0.000 1.381 125 H HN 0.302 nan 8.280 nan 0.000 0.581 126 E N 1.010 121.006 120.200 -0.341 0.000 2.392 126 E HA 0.101 4.452 4.350 0.001 0.000 0.307 126 E C -0.759 175.818 176.600 -0.039 0.000 1.505 126 E CA -0.132 55.989 56.400 -0.465 0.000 1.716 126 E CB -0.183 29.088 29.700 -0.714 0.000 1.450 126 E HN 0.212 nan 8.360 nan 0.000 0.484 127 C N -0.532 118.837 119.300 0.116 0.000 2.752 127 C HA 0.670 5.131 4.460 0.001 0.000 0.360 127 C C 1.599 176.756 174.990 0.278 0.000 1.081 127 C CA -0.241 58.886 59.018 0.181 0.000 1.272 127 C CB 0.638 28.467 27.740 0.147 0.000 1.754 127 C HN 0.526 nan 8.230 nan 0.000 0.483 128 A N 3.499 126.473 122.820 0.256 0.000 1.940 128 A HA -0.086 4.235 4.320 0.001 0.000 0.219 128 A C 2.155 180.008 177.584 0.447 0.000 1.176 128 A CA 2.486 54.732 52.037 0.348 0.000 0.631 128 A CB -0.703 18.365 19.000 0.112 0.000 0.814 128 A HN 1.753 nan 8.150 nan 0.000 0.446 129 S N -0.751 115.127 115.700 0.297 0.000 2.481 129 S HA -0.008 4.463 4.470 0.001 0.000 0.231 129 S C 1.605 176.365 174.600 0.267 0.000 0.996 129 S CA 1.025 59.376 58.200 0.251 0.000 0.942 129 S CB -0.288 63.015 63.200 0.172 0.000 0.768 129 S HN 0.346 nan 8.310 nan 0.000 0.520 130 I N 3.692 124.446 120.570 0.308 0.000 2.364 130 I HA 0.008 4.178 4.170 0.001 0.000 0.241 130 I C 2.217 178.599 176.117 0.442 0.000 1.082 130 I CA 1.315 62.818 61.300 0.339 0.000 1.401 130 I CB -1.748 36.340 38.000 0.147 0.000 1.126 130 I HN 0.466 nan 8.210 nan 0.000 0.429 131 N N 1.496 120.484 118.700 0.481 0.000 2.512 131 N HA -0.212 4.528 4.740 0.001 0.000 0.183 131 N C 1.674 177.545 175.510 0.602 0.000 1.073 131 N CA 0.729 54.151 53.050 0.620 0.000 0.911 131 N CB -0.525 38.370 38.487 0.680 0.000 0.964 131 N HN 0.100 nan 8.380 nan 0.000 0.447 132 R N 1.380 122.177 120.500 0.495 0.000 2.096 132 R HA -0.003 4.338 4.340 0.001 0.000 0.235 132 R C 1.812 178.073 176.300 -0.065 0.000 1.127 132 R CA 1.743 57.876 56.100 0.056 0.000 0.968 132 R CB -0.541 29.761 30.300 0.003 0.000 0.861 132 R HN 0.669 nan 8.270 nan 0.000 0.440 133 I N -4.095 116.485 120.570 0.017 0.000 3.708 133 I HA 0.186 4.357 4.170 0.001 0.000 0.302 133 I C 0.456 176.408 176.117 -0.275 0.000 1.255 133 I CA 0.182 61.372 61.300 -0.184 0.000 1.362 133 I CB 0.085 37.913 38.000 -0.287 0.000 1.100 133 I HN -0.093 nan 8.210 nan 0.000 0.434 134 Y N 2.170 122.587 120.300 0.196 0.000 2.524 134 Y HA 0.532 5.082 4.550 0.001 0.000 0.266 134 Y C 1.653 177.686 175.900 0.222 0.000 1.180 134 Y CA 0.329 58.561 58.100 0.220 0.000 1.244 134 Y CB 0.904 39.559 38.460 0.326 0.000 1.125 134 Y HN 0.415 nan 8.280 nan 0.000 0.524 135 G N -1.187 107.790 108.800 0.295 0.000 2.797 135 G HA2 -0.300 3.660 3.960 0.001 0.000 0.195 135 G HA3 -0.300 3.660 3.960 0.001 0.000 0.195 135 G C 0.929 176.022 174.900 0.321 0.000 1.026 135 G CA 0.100 45.358 45.100 0.264 0.000 0.759 135 G HN 0.226 nan 8.290 nan 0.000 0.475 136 F N 1.263 121.352 119.950 0.231 0.000 2.146 136 F HA 0.158 4.685 4.527 0.001 0.000 0.298 136 F C 2.224 178.128 175.800 0.173 0.000 1.096 136 F CA 1.677 59.816 58.000 0.233 0.000 1.275 136 F CB -0.524 38.684 39.000 0.348 0.000 1.008 136 F HN 0.301 nan 8.300 nan 0.000 0.480 137 Y N 1.133 121.327 120.300 -0.177 0.000 2.128 137 Y HA -0.258 4.293 4.550 0.001 0.000 0.284 137 Y C 2.254 177.933 175.900 -0.367 0.000 1.154 137 Y CA 2.201 59.879 58.100 -0.704 0.000 1.149 137 Y CB -0.687 37.161 38.460 -1.021 0.000 0.976 137 Y HN 0.038 nan 8.280 nan 0.000 0.505 138 D N 0.309 120.689 120.400 -0.033 0.000 2.104 138 D HA -0.223 4.417 4.640 0.001 0.000 0.194 138 D C 2.020 178.245 176.300 -0.125 0.000 0.994 138 D CA 1.734 55.697 54.000 -0.062 0.000 0.830 138 D CB -0.391 40.444 40.800 0.058 0.000 0.959 138 D HN 0.615 nan 8.370 nan 0.000 0.452 139 E N 0.026 120.191 120.200 -0.059 0.000 2.051 139 E HA -0.164 4.186 4.350 0.001 0.000 0.192 139 E C 2.178 178.724 176.600 -0.089 0.000 0.991 139 E CA 0.998 57.382 56.400 -0.028 0.000 0.799 139 E CB 0.057 29.808 29.700 0.086 0.000 0.748 139 E HN 0.197 nan 8.360 nan 0.000 0.449 140 C N 0.806 119.969 119.300 -0.230 0.000 2.429 140 C HA -0.100 4.361 4.460 0.001 0.000 0.277 140 C C 2.643 177.549 174.990 -0.141 0.000 1.262 140 C CA 0.961 59.888 59.018 -0.151 0.000 1.733 140 C CB -0.740 26.855 27.740 -0.242 0.000 2.010 140 C HN 0.462 nan 8.230 nan 0.000 0.483 141 K N 0.731 120.920 120.400 -0.352 0.000 2.057 141 K HA -0.162 4.158 4.320 0.001 0.000 0.206 141 K C 2.387 178.876 176.600 -0.186 0.000 1.050 141 K CA 1.214 57.292 56.287 -0.347 0.000 0.935 141 K CB -0.253 31.892 32.500 -0.592 0.000 0.715 141 K HN 0.439 nan 8.250 nan 0.000 0.439 142 R N 0.401 120.809 120.500 -0.152 0.000 2.066 142 R HA -0.063 4.278 4.340 0.001 0.000 0.232 142 R C 2.062 178.283 176.300 -0.131 0.000 1.131 142 R CA 1.448 57.483 56.100 -0.109 0.000 0.955 142 R CB 0.059 30.314 30.300 -0.074 0.000 0.851 142 R HN 0.119 nan 8.270 nan 0.000 0.432 143 R N -1.977 118.438 120.500 -0.141 0.000 2.223 143 R HA 0.087 4.428 4.340 0.001 0.000 0.198 143 R C 0.477 176.363 176.300 -0.690 0.000 0.984 143 R CA 0.701 56.608 56.100 -0.321 0.000 1.018 143 R CB 0.374 30.556 30.300 -0.196 0.000 0.945 143 R HN 0.228 nan 8.270 nan 0.000 0.479 144 Y N -0.555 119.713 120.300 -0.054 0.000 2.473 144 Y HA 0.235 4.786 4.550 0.002 0.000 0.094 144 Y C -0.232 175.634 175.900 -0.056 0.000 0.933 144 Y CA -0.809 57.268 58.100 -0.038 0.000 1.798 144 Y CB 0.217 38.671 38.460 -0.011 0.000 1.118 144 Y HN -0.039 nan 8.280 nan 0.000 0.223 145 N N -0.627 118.153 118.700 0.133 0.000 3.020 145 N HA 0.200 4.941 4.740 0.001 0.000 0.248 145 N C -0.270 175.246 175.510 0.010 0.000 1.480 145 N CA -0.353 52.713 53.050 0.026 0.000 0.874 145 N CB 0.425 38.936 38.487 0.040 0.000 1.433 145 N HN 0.441 nan 8.380 nan 0.000 0.530 146 I N -3.231 117.328 120.570 -0.019 0.000 2.676 146 I HA 0.050 4.221 4.170 0.001 0.000 0.259 146 I C 1.248 177.480 176.117 0.191 0.000 1.194 146 I CA 0.724 62.039 61.300 0.024 0.000 1.473 146 I CB -0.192 37.819 38.000 0.018 0.000 1.096 146 I HN 0.391 nan 8.210 nan 0.000 0.443 147 K N 0.976 121.449 120.400 0.121 0.000 2.097 147 K HA -0.141 4.179 4.320 0.001 0.000 0.206 147 K C 2.118 178.764 176.600 0.076 0.000 1.049 147 K CA 1.334 57.681 56.287 0.101 0.000 0.933 147 K CB -0.274 32.258 32.500 0.052 0.000 0.717 147 K HN 0.250 nan 8.250 nan 0.000 0.442 148 L N 0.282 121.549 121.223 0.073 0.000 2.042 148 L HA -0.185 4.156 4.340 0.001 0.000 0.210 148 L C 2.004 178.969 176.870 0.158 0.000 1.076 148 L CA 1.677 56.538 54.840 0.035 0.000 0.749 148 L CB -0.531 41.549 42.059 0.036 0.000 0.893 148 L HN 0.314 nan 8.230 nan 0.000 0.432 149 W N 0.629 121.952 121.300 0.039 0.000 2.363 149 W HA -0.204 4.456 4.660 0.001 0.000 0.296 149 W C 2.335 178.939 176.519 0.142 0.000 1.212 149 W CA 1.899 59.296 57.345 0.086 0.000 1.260 149 W CB -0.070 29.391 29.460 0.002 0.000 1.131 149 W HN 0.034 nan 8.180 nan 0.000 0.530 150 K N -0.773 119.630 120.400 0.004 0.000 2.148 150 K HA -0.105 4.216 4.320 0.001 0.000 0.204 150 K C 1.916 178.396 176.600 -0.199 0.000 1.050 150 K CA 1.777 57.949 56.287 -0.193 0.000 0.942 150 K CB -0.516 31.974 32.500 -0.015 0.000 0.724 150 K HN 0.073 nan 8.250 nan 0.000 0.446 151 T N 0.939 115.397 114.554 -0.160 0.000 2.777 151 T HA -0.083 4.268 4.350 0.001 0.000 0.266 151 T C 1.491 175.988 174.700 -0.337 0.000 1.040 151 T CA 1.105 63.061 62.100 -0.239 0.000 1.141 151 T CB -0.247 68.453 68.868 -0.280 0.000 0.868 151 T HN 0.062 nan 8.240 nan 0.000 0.444 152 F N 1.842 121.587 119.950 -0.341 0.000 2.134 152 F HA -0.124 4.403 4.527 0.001 0.000 0.299 152 F C 2.826 178.145 175.800 -0.801 0.000 1.097 152 F CA 1.072 58.710 58.000 -0.603 0.000 1.264 152 F CB -1.245 37.486 39.000 -0.449 0.000 1.001 152 F HN 0.093 nan 8.300 nan 0.000 0.479 153 T N -0.431 113.891 114.554 -0.387 0.000 2.684 153 T HA -0.214 4.137 4.350 0.001 0.000 0.267 153 T C 1.515 176.130 174.700 -0.142 0.000 1.036 153 T CA 1.761 63.696 62.100 -0.276 0.000 1.148 153 T CB -0.435 68.184 68.868 -0.416 0.000 0.863 153 T HN 0.166 nan 8.240 nan 0.000 0.436 154 D N 0.361 120.671 120.400 -0.151 0.000 2.116 154 D HA -0.115 4.526 4.640 0.001 0.000 0.193 154 D C 2.345 178.633 176.300 -0.020 0.000 0.998 154 D CA 0.912 54.867 54.000 -0.075 0.000 0.836 154 D CB -0.804 39.943 40.800 -0.088 0.000 0.951 154 D HN 0.386 nan 8.370 nan 0.000 0.449 155 C N 0.292 119.555 119.300 -0.062 0.000 2.436 155 C HA -0.174 4.287 4.460 0.001 0.000 0.277 155 C C 2.646 177.766 174.990 0.217 0.000 1.241 155 C CA 0.323 59.386 59.018 0.075 0.000 1.721 155 C CB -1.461 26.277 27.740 -0.004 0.000 2.043 155 C HN 0.164 nan 8.230 nan 0.000 0.472 156 F N 1.789 121.805 119.950 0.110 0.000 2.202 156 F HA -0.044 4.484 4.527 0.001 0.000 0.301 156 F C 2.167 177.961 175.800 -0.011 0.000 1.082 156 F CA 1.316 59.339 58.000 0.039 0.000 1.313 156 F CB -1.428 37.605 39.000 0.055 0.000 1.024 156 F HN 0.321 nan 8.300 nan 0.000 0.495 157 N N -1.036 117.776 118.700 0.187 0.000 2.573 157 N HA -0.101 4.640 4.740 0.001 0.000 0.187 157 N C 1.328 176.887 175.510 0.081 0.000 1.107 157 N CA 0.700 53.814 53.050 0.107 0.000 0.918 157 N CB -0.416 38.114 38.487 0.071 0.000 0.966 157 N HN 0.214 nan 8.380 nan 0.000 0.448 158 C N -0.130 119.226 119.300 0.094 0.000 3.038 158 C HA 0.355 4.816 4.460 0.001 0.000 0.279 158 C C 0.935 175.913 174.990 -0.021 0.000 1.276 158 C CA -0.920 58.158 59.018 0.100 0.000 1.697 158 C CB -0.815 27.051 27.740 0.210 0.000 2.032 158 C HN 0.247 nan 8.230 nan 0.000 0.636 159 L N 3.587 124.693 121.223 -0.195 0.000 2.485 159 L HA 0.196 4.537 4.340 0.001 0.000 0.275 159 L C -1.720 175.041 176.870 -0.183 0.000 1.207 159 L CA -0.874 53.691 54.840 -0.458 0.000 0.855 159 L CB 0.272 42.109 42.059 -0.370 0.000 1.114 159 L HN 0.014 nan 8.230 nan 0.000 0.485 160 P HA 0.024 nan 4.420 nan 0.000 0.272 160 P C 0.344 177.617 177.300 -0.045 0.000 1.230 160 P CA -0.064 63.023 63.100 -0.022 0.000 0.788 160 P CB 0.860 32.587 31.700 0.046 0.000 0.949 161 I N -2.482 118.071 120.570 -0.029 0.000 4.181 161 I HA 0.546 4.717 4.170 0.001 0.000 0.331 161 I C 0.178 176.252 176.117 -0.072 0.000 1.312 161 I CA -0.177 61.099 61.300 -0.041 0.000 1.146 161 I CB 0.436 38.430 38.000 -0.009 0.000 1.074 161 I HN 0.211 nan 8.210 nan 0.000 0.402 162 A N 1.136 123.895 122.820 -0.101 0.000 2.610 162 A HA 0.890 5.210 4.320 0.001 0.000 0.291 162 A C -1.445 176.003 177.584 -0.227 0.000 1.086 162 A CA -0.085 51.807 52.037 -0.242 0.000 0.677 162 A CB 1.407 20.232 19.000 -0.292 0.000 1.278 162 A HN 0.453 nan 8.150 nan 0.000 0.414 163 A N 0.235 122.855 122.820 -0.335 0.000 2.515 163 A HA 0.798 5.119 4.320 0.001 0.000 0.298 163 A C -1.228 176.211 177.584 -0.243 0.000 1.059 163 A CA -0.372 51.522 52.037 -0.238 0.000 0.698 163 A CB 0.940 19.817 19.000 -0.205 0.000 1.289 163 A HN 0.864 nan 8.150 nan 0.000 0.404 164 I N 1.788 122.284 120.570 -0.123 0.000 2.389 164 I HA 0.387 4.557 4.170 0.001 0.000 0.288 164 I C -0.749 175.332 176.117 -0.059 0.000 0.999 164 I CA -0.913 60.365 61.300 -0.036 0.000 1.129 164 I CB 1.935 39.967 38.000 0.052 0.000 1.288 164 I HN 0.308 nan 8.210 nan 0.000 0.444 165 V N 5.399 125.287 119.914 -0.044 0.000 2.383 165 V HA 0.163 4.283 4.120 0.001 0.000 0.275 165 V C 0.374 176.451 176.094 -0.028 0.000 1.036 165 V CA -0.461 61.804 62.300 -0.058 0.000 0.889 165 V CB 0.945 32.730 31.823 -0.063 0.000 0.985 165 V HN 0.851 nan 8.190 nan 0.000 0.459 166 D N 3.850 124.229 120.400 -0.034 0.000 2.737 166 D HA -0.218 4.423 4.640 0.001 0.000 0.233 166 D C 0.823 177.119 176.300 -0.006 0.000 1.155 166 D CA 1.161 55.149 54.000 -0.021 0.000 0.667 166 D CB -0.433 40.354 40.800 -0.021 0.000 1.060 166 D HN 1.021 nan 8.370 nan 0.000 0.427 167 E N -2.178 118.023 120.200 0.002 0.000 2.971 167 E HA -0.299 4.051 4.350 0.001 0.000 0.278 167 E C 1.001 177.617 176.600 0.028 0.000 1.009 167 E CA 0.988 57.397 56.400 0.015 0.000 0.862 167 E CB -0.443 29.260 29.700 0.004 0.000 1.436 167 E HN 0.406 nan 8.360 nan 0.000 0.434 168 K N -0.781 119.642 120.400 0.038 0.000 2.574 168 K HA 0.304 4.624 4.320 0.001 0.000 0.215 168 K C 0.551 177.204 176.600 0.089 0.000 1.485 168 K CA 0.277 56.595 56.287 0.051 0.000 1.006 168 K CB 1.119 33.636 32.500 0.029 0.000 1.254 168 K HN 0.089 nan 8.250 nan 0.000 0.580 169 I N 1.797 122.419 120.570 0.087 0.000 2.382 169 I HA 0.263 4.434 4.170 0.001 0.000 0.286 169 I C -0.799 175.411 176.117 0.154 0.000 1.002 169 I CA -1.027 60.343 61.300 0.116 0.000 1.135 169 I CB 1.149 39.182 38.000 0.055 0.000 1.288 169 I HN -0.154 nan 8.210 nan 0.000 0.448 170 F N 7.204 127.209 119.950 0.091 0.000 2.411 170 F HA 0.477 5.004 4.527 0.001 0.000 0.355 170 F C -0.237 175.601 175.800 0.063 0.000 1.117 170 F CA -0.440 57.618 58.000 0.097 0.000 1.139 170 F CB 0.497 39.628 39.000 0.218 0.000 1.120 170 F HN 0.392 nan 8.300 nan 0.000 0.493 171 C N 5.679 124.668 119.300 -0.517 0.000 2.379 171 C HA 0.787 5.248 4.460 0.001 0.000 0.323 171 C C -0.331 174.350 174.990 -0.515 0.000 1.262 171 C CA -1.023 57.786 59.018 -0.349 0.000 1.581 171 C CB -0.335 27.284 27.740 -0.202 0.000 2.221 171 C HN 1.092 nan 8.230 nan 0.000 0.497 172 C N 1.239 120.372 119.300 -0.278 0.000 3.321 172 C HA 0.575 5.036 4.460 0.001 0.000 0.329 172 C C 1.065 176.010 174.990 -0.075 0.000 1.394 172 C CA -0.507 58.399 59.018 -0.187 0.000 1.291 172 C CB 0.526 28.177 27.740 -0.149 0.000 1.606 172 C HN 1.019 nan 8.230 nan 0.000 0.463 173 H N 0.804 119.784 119.070 -0.150 0.000 2.307 173 H HA 0.204 4.761 4.556 0.001 0.000 0.303 173 H C 1.703 176.930 175.328 -0.168 0.000 1.073 173 H CA 3.122 59.061 56.048 -0.181 0.000 1.338 173 H CB -0.235 29.362 29.762 -0.275 0.000 1.389 173 H HN 0.908 nan 8.280 nan 0.000 0.503 174 G N -1.551 107.096 108.800 -0.255 0.000 2.670 174 G HA2 0.431 4.391 3.960 0.001 0.000 0.219 174 G HA3 0.431 4.391 3.960 0.001 0.000 0.219 174 G C 0.541 175.462 174.900 0.036 0.000 1.342 174 G CA 0.428 45.364 45.100 -0.274 0.000 0.902 174 G HN 0.787 nan 8.290 nan 0.000 0.553 175 G N -1.357 107.523 108.800 0.134 0.000 2.512 175 G HA2 0.402 4.363 3.960 0.001 0.000 0.186 175 G HA3 0.402 4.363 3.960 0.001 0.000 0.186 175 G C -1.072 173.828 174.900 -0.000 0.000 1.189 175 G CA -0.669 44.541 45.100 0.183 0.000 0.994 175 G HN 0.393 nan 8.290 nan 0.000 0.506 176 L N 0.413 121.394 121.223 -0.403 0.000 2.479 176 L HA 0.692 5.032 4.340 0.001 0.000 0.249 176 L C 0.561 177.457 176.870 0.043 0.000 1.178 176 L CA -0.554 54.028 54.840 -0.430 0.000 0.811 176 L CB 1.475 42.994 42.059 -0.899 0.000 1.187 176 L HN 0.518 nan 8.230 nan 0.000 0.480 177 S N -0.323 115.370 115.700 -0.012 0.000 2.538 177 S HA 0.467 4.938 4.470 0.001 0.000 0.288 177 S C -2.033 172.228 174.600 -0.565 0.000 1.108 177 S CA -1.398 56.683 58.200 -0.199 0.000 0.971 177 S CB 1.866 65.014 63.200 -0.087 0.000 1.041 177 S HN 0.388 nan 8.310 nan 0.000 0.483 178 P HA 0.017 nan 4.420 nan 0.000 0.226 178 P C 0.113 177.105 177.300 -0.514 0.000 1.153 178 P CA 0.905 63.223 63.100 -1.304 0.000 0.777 178 P CB 0.097 30.683 31.700 -1.858 0.000 0.794 179 D N -0.680 119.506 120.400 -0.357 0.000 2.348 179 D HA 0.030 4.671 4.640 0.001 0.000 0.211 179 D C 0.670 176.928 176.300 -0.070 0.000 0.998 179 D CA 0.142 54.041 54.000 -0.168 0.000 0.873 179 D CB -0.286 40.445 40.800 -0.115 0.000 0.925 179 D HN 0.138 nan 8.370 nan 0.000 0.524 180 L N 1.765 122.959 121.223 -0.048 0.000 2.342 180 L HA 0.103 4.443 4.340 0.001 0.000 0.285 180 L C 0.888 177.833 176.870 0.125 0.000 1.095 180 L CA 0.448 55.312 54.840 0.040 0.000 0.843 180 L CB 0.725 42.807 42.059 0.039 0.000 1.201 180 L HN -0.224 nan 8.230 nan 0.000 0.445 181 Q N 1.719 121.585 119.800 0.109 0.000 2.431 181 Q HA 0.267 4.608 4.340 0.001 0.000 0.244 181 Q C 0.004 176.124 176.000 0.199 0.000 0.880 181 Q CA 0.334 56.222 55.803 0.141 0.000 0.954 181 Q CB 0.902 29.680 28.738 0.067 0.000 1.105 181 Q HN 0.656 nan 8.270 nan 0.000 0.558 182 S N -0.141 115.636 115.700 0.128 0.000 2.547 182 S HA 0.329 4.800 4.470 0.001 0.000 0.281 182 S C 0.777 175.399 174.600 0.038 0.000 1.118 182 S CA -0.464 57.801 58.200 0.107 0.000 0.947 182 S CB 0.748 63.990 63.200 0.069 0.000 1.053 182 S HN -0.018 nan 8.310 nan 0.000 0.482 183 M N 2.476 122.073 119.600 -0.004 0.000 2.446 183 M HA -0.027 4.453 4.480 0.001 0.000 0.263 183 M C 1.725 178.051 176.300 0.044 0.000 1.066 183 M CA 1.086 56.394 55.300 0.013 0.000 1.087 183 M CB -1.490 31.117 32.600 0.012 0.000 1.406 183 M HN 0.841 nan 8.290 nan 0.000 0.459 184 E N 1.129 121.353 120.200 0.039 0.000 2.204 184 E HA -0.190 4.161 4.350 0.001 0.000 0.195 184 E C 1.791 178.416 176.600 0.041 0.000 0.990 184 E CA 1.476 57.899 56.400 0.038 0.000 0.821 184 E CB -0.151 29.569 29.700 0.033 0.000 0.750 184 E HN 0.586 nan 8.360 nan 0.000 0.477 185 Q N -0.506 119.320 119.800 0.043 0.000 2.226 185 Q HA -0.080 4.261 4.340 0.001 0.000 0.204 185 Q C 2.089 178.120 176.000 0.051 0.000 0.975 185 Q CA 1.350 57.179 55.803 0.042 0.000 0.866 185 Q CB -0.037 28.725 28.738 0.040 0.000 0.915 185 Q HN 0.429 nan 8.270 nan 0.000 0.440 186 I N -0.104 120.505 120.570 0.064 0.000 2.339 186 I HA -0.179 3.992 4.170 0.001 0.000 0.245 186 I C 2.165 178.317 176.117 0.059 0.000 1.096 186 I CA 0.724 62.068 61.300 0.073 0.000 1.408 186 I CB -0.164 37.902 38.000 0.109 0.000 1.092 186 I HN 0.063 nan 8.210 nan 0.000 0.423 187 R N 1.235 121.768 120.500 0.055 0.000 2.152 187 R HA -0.158 4.182 4.340 0.001 0.000 0.232 187 R C 2.212 178.537 176.300 0.042 0.000 1.117 187 R CA 1.264 57.392 56.100 0.047 0.000 0.981 187 R CB -0.383 29.943 30.300 0.043 0.000 0.870 187 R HN 0.504 nan 8.270 nan 0.000 0.451 188 R N 0.686 121.210 120.500 0.040 0.000 2.299 188 R HA 0.103 4.443 4.340 0.001 0.000 0.197 188 R C 0.470 176.792 176.300 0.037 0.000 0.971 188 R CA 0.211 56.332 56.100 0.036 0.000 1.030 188 R CB -0.232 30.087 30.300 0.031 0.000 0.932 188 R HN 0.042 nan 8.270 nan 0.000 0.477 189 I N 2.971 123.565 120.570 0.040 0.000 2.662 189 I HA -0.039 4.132 4.170 0.001 0.000 0.285 189 I C 0.408 176.550 176.117 0.041 0.000 1.161 189 I CA 0.274 61.599 61.300 0.040 0.000 1.415 189 I CB 0.542 38.568 38.000 0.043 0.000 1.385 189 I HN 0.112 nan 8.210 nan 0.000 0.552 190 M N 7.184 126.807 119.600 0.038 0.000 2.216 190 M HA 0.381 4.861 4.480 0.001 0.000 0.356 190 M C -0.019 176.307 176.300 0.043 0.000 1.205 190 M CA 0.075 55.398 55.300 0.039 0.000 1.122 190 M CB 0.944 33.565 32.600 0.034 0.000 1.571 190 M HN 0.479 nan 8.290 nan 0.000 0.464 191 R N 2.351 122.880 120.500 0.048 0.000 2.711 191 R HA 0.660 5.001 4.340 0.001 0.000 0.284 191 R C -2.151 174.180 176.300 0.051 0.000 0.968 191 R CA -1.584 54.548 56.100 0.053 0.000 0.924 191 R CB 0.836 31.175 30.300 0.065 0.000 1.162 191 R HN 0.446 nan 8.270 nan 0.000 0.465 192 P HA 0.109 nan 4.420 nan 0.000 0.275 192 P C -0.745 176.582 177.300 0.045 0.000 1.228 192 P CA -0.220 62.910 63.100 0.051 0.000 0.786 192 P CB 1.272 32.999 31.700 0.045 0.000 0.927 193 T N 0.068 114.651 114.554 0.048 0.000 2.916 193 T HA 0.286 4.637 4.350 0.001 0.000 0.305 193 T C -0.980 173.752 174.700 0.054 0.000 1.119 193 T CA -0.558 61.570 62.100 0.046 0.000 1.008 193 T CB 1.513 70.407 68.868 0.045 0.000 1.129 193 T HN 0.356 nan 8.240 nan 0.000 0.480 194 D N 1.265 121.697 120.400 0.054 0.000 2.377 194 D HA 0.368 5.008 4.640 0.001 0.000 0.245 194 D C -0.226 176.117 176.300 0.072 0.000 1.196 194 D CA -0.286 53.753 54.000 0.066 0.000 0.962 194 D CB 1.089 41.926 40.800 0.062 0.000 1.127 194 D HN 0.320 nan 8.370 nan 0.000 0.471 195 V N 3.309 123.278 119.914 0.092 0.000 2.406 195 V HA 0.315 4.435 4.120 0.001 0.000 0.272 195 V C -1.762 174.385 176.094 0.089 0.000 1.043 195 V CA -1.165 61.200 62.300 0.108 0.000 0.915 195 V CB 0.795 32.717 31.823 0.164 0.000 0.988 195 V HN 0.558 nan 8.190 nan 0.000 0.466 196 P HA 0.331 nan 4.420 nan 0.000 0.276 196 P C 0.100 177.392 177.300 -0.013 0.000 1.261 196 P CA -0.546 62.571 63.100 0.028 0.000 0.800 196 P CB 0.852 32.566 31.700 0.024 0.000 1.066 197 D N -1.262 119.107 120.400 -0.051 0.000 2.348 197 D HA -0.051 4.590 4.640 0.001 0.000 0.216 197 D C 0.739 176.951 176.300 -0.146 0.000 0.970 197 D CA 1.164 55.088 54.000 -0.126 0.000 0.889 197 D CB 0.263 41.001 40.800 -0.103 0.000 0.912 197 D HN 0.543 nan 8.370 nan 0.000 0.524 198 Q N -1.841 117.913 119.800 -0.076 0.000 2.687 198 Q HA 0.500 4.840 4.340 0.001 0.000 0.295 198 Q C -0.188 175.815 176.000 0.006 0.000 0.920 198 Q CA -1.034 54.737 55.803 -0.054 0.000 0.766 198 Q CB 1.822 30.530 28.738 -0.050 0.000 1.467 198 Q HN -0.005 nan 8.270 nan 0.000 0.415 199 G N -0.062 108.766 108.800 0.045 0.000 2.592 199 G HA2 -0.086 3.874 3.960 0.001 0.000 0.684 199 G HA3 -0.086 3.874 3.960 0.001 0.000 0.684 199 G C -0.084 174.856 174.900 0.067 0.000 1.291 199 G CA -0.234 44.896 45.100 0.051 0.000 0.891 199 G HN 0.955 nan 8.290 nan 0.000 0.544 200 L N 0.052 121.303 121.223 0.046 0.000 1.990 200 L HA -0.020 4.321 4.340 0.001 0.000 0.213 200 L C 2.691 179.609 176.870 0.080 0.000 1.072 200 L CA 3.402 58.272 54.840 0.050 0.000 0.755 200 L CB -0.771 41.310 42.059 0.037 0.000 0.889 200 L HN 1.157 nan 8.230 nan 0.000 0.432 201 L N -0.617 120.653 121.223 0.077 0.000 2.046 201 L HA -0.214 4.127 4.340 0.001 0.000 0.208 201 L C 2.708 179.658 176.870 0.132 0.000 1.077 201 L CA 2.076 56.970 54.840 0.089 0.000 0.747 201 L CB -1.204 40.899 42.059 0.073 0.000 0.896 201 L HN 0.650 nan 8.230 nan 0.000 0.432 202 C N 0.153 119.538 119.300 0.142 0.000 2.393 202 C HA -0.211 4.250 4.460 0.001 0.000 0.276 202 C C 2.519 177.687 174.990 0.296 0.000 1.215 202 C CA 1.443 60.591 59.018 0.217 0.000 1.743 202 C CB -1.130 26.650 27.740 0.066 0.000 2.044 202 C HN 0.670 nan 8.230 nan 0.000 0.464 203 D N 0.601 121.130 120.400 0.214 0.000 2.104 203 D HA -0.125 4.516 4.640 0.001 0.000 0.194 203 D C 2.107 178.541 176.300 0.224 0.000 0.994 203 D CA 1.430 55.583 54.000 0.256 0.000 0.830 203 D CB -0.648 40.283 40.800 0.219 0.000 0.959 203 D HN 0.554 nan 8.370 nan 0.000 0.452 204 L N -0.207 121.111 121.223 0.158 0.000 2.187 204 L HA -0.173 4.168 4.340 0.001 0.000 0.213 204 L C 1.944 178.852 176.870 0.064 0.000 1.100 204 L CA 0.503 55.413 54.840 0.116 0.000 0.765 204 L CB -0.110 42.012 42.059 0.105 0.000 0.904 204 L HN 0.052 nan 8.230 nan 0.000 0.437 205 L N -2.980 118.284 121.223 0.068 0.000 2.513 205 L HA 0.026 4.367 4.340 0.001 0.000 0.222 205 L C 1.281 177.927 176.870 -0.373 0.000 1.096 205 L CA 1.184 55.967 54.840 -0.095 0.000 0.857 205 L CB -0.062 41.940 42.059 -0.095 0.000 1.026 205 L HN 0.212 nan 8.230 nan 0.000 0.469 206 W N -1.828 119.397 121.300 -0.125 0.000 2.835 206 W HA 0.254 4.915 4.660 0.001 0.000 0.278 206 W C 1.410 178.008 176.519 0.131 0.000 1.075 206 W CA 0.145 57.449 57.345 -0.068 0.000 1.439 206 W CB 0.099 29.592 29.460 0.054 0.000 0.927 206 W HN -0.095 nan 8.180 nan 0.000 0.604 207 S N 1.078 117.007 115.700 0.382 0.000 2.589 207 S HA 0.294 4.765 4.470 0.001 0.000 0.265 207 S C -0.273 174.565 174.600 0.396 0.000 1.342 207 S CA -0.119 58.361 58.200 0.467 0.000 1.005 207 S CB 1.163 64.738 63.200 0.624 0.000 0.909 207 S HN 0.004 nan 8.310 nan 0.000 0.555 208 D N 1.348 121.877 120.400 0.215 0.000 2.732 208 D HA 0.483 5.124 4.640 0.001 0.000 0.229 208 D C -2.854 172.962 176.300 -0.807 0.000 1.152 208 D CA -1.315 52.605 54.000 -0.134 0.000 0.854 208 D CB 2.161 42.892 40.800 -0.116 0.000 1.590 208 D HN 0.377 nan 8.370 nan 0.000 0.468 209 P HA 0.197 nan 4.420 nan 0.000 0.278 209 P C -0.834 175.843 177.300 -1.038 0.000 1.238 209 P CA -0.151 61.889 63.100 -1.767 0.000 0.794 209 P CB 1.614 32.145 31.700 -1.948 0.000 0.955 210 D N 1.418 121.396 120.400 -0.704 0.000 2.936 210 D HA 0.037 4.678 4.640 0.001 0.000 0.238 210 D C 1.002 177.383 176.300 0.136 0.000 1.248 210 D CA -0.357 53.508 54.000 -0.224 0.000 0.903 210 D CB 2.060 42.765 40.800 -0.158 0.000 1.544 210 D HN 0.115 nan 8.370 nan 0.000 0.543 211 K N 1.889 122.437 120.400 0.247 0.000 2.283 211 K HA -0.029 4.292 4.320 0.001 0.000 0.202 211 K C 0.619 177.268 176.600 0.082 0.000 1.048 211 K CA 1.049 57.471 56.287 0.226 0.000 0.948 211 K CB -0.162 32.430 32.500 0.154 0.000 0.742 211 K HN 0.396 nan 8.250 nan 0.000 0.458 212 D N 0.025 120.456 120.400 0.052 0.000 2.354 212 D HA 0.148 4.788 4.640 0.001 0.000 0.209 212 D C 0.183 176.497 176.300 0.022 0.000 1.015 212 D CA 0.191 54.206 54.000 0.025 0.000 0.867 212 D CB 0.584 41.393 40.800 0.016 0.000 0.933 212 D HN 0.241 nan 8.370 nan 0.000 0.520 213 V N 1.101 121.030 119.914 0.025 0.000 2.509 213 V HA 0.487 4.608 4.120 0.001 0.000 0.284 213 V C -0.271 175.829 176.094 0.009 0.000 1.047 213 V CA -0.258 62.053 62.300 0.018 0.000 0.952 213 V CB 1.086 32.916 31.823 0.012 0.000 0.988 213 V HN 0.184 nan 8.190 nan 0.000 0.469 214 Q N 4.490 124.296 119.800 0.009 0.000 2.398 214 Q HA 0.658 4.999 4.340 0.001 0.000 0.251 214 Q C 0.570 176.566 176.000 -0.008 0.000 0.999 214 Q CA 0.367 56.169 55.803 -0.001 0.000 0.874 214 Q CB 0.864 29.606 28.738 0.008 0.000 1.215 214 Q HN 2.326 nan 8.270 nan 0.000 0.470 215 G N 0.535 109.292 108.800 -0.071 0.000 2.578 215 G HA2 -0.151 3.809 3.960 0.001 0.000 0.232 215 G HA3 -0.151 3.809 3.960 0.001 0.000 0.232 215 G C -0.650 174.044 174.900 -0.344 0.000 1.176 215 G CA -0.243 44.770 45.100 -0.145 0.000 0.968 215 G HN 1.038 nan 8.290 nan 0.000 0.583 216 W N 1.406 122.744 121.300 0.064 0.000 2.469 216 W HA 0.647 5.308 4.660 0.001 0.000 0.320 216 W C 0.649 177.244 176.519 0.126 0.000 1.086 216 W CA 0.401 57.790 57.345 0.073 0.000 1.211 216 W CB 1.913 31.309 29.460 -0.107 0.000 1.298 216 W HN 0.975 nan 8.180 nan 0.000 0.525 217 G N 0.067 109.108 108.800 0.402 0.000 2.818 217 G HA2 0.602 4.562 3.960 0.001 0.000 0.286 217 G HA3 0.602 4.562 3.960 0.001 0.000 0.286 217 G C -1.215 173.907 174.900 0.369 0.000 1.364 217 G CA -0.795 44.487 45.100 0.302 0.000 0.938 217 G HN 0.519 nan 8.290 nan 0.000 0.490 218 E N -0.097 120.238 120.200 0.224 0.000 2.354 218 E HA 0.424 4.775 4.350 0.001 0.000 0.269 218 E C -0.172 176.485 176.600 0.094 0.000 1.036 218 E CA -0.806 55.677 56.400 0.138 0.000 0.876 218 E CB 0.805 30.550 29.700 0.075 0.000 1.009 218 E HN 0.520 nan 8.360 nan 0.000 0.416 219 N N 1.475 120.198 118.700 0.038 0.000 2.422 219 N HA 0.091 4.832 4.740 0.001 0.000 0.266 219 N C -0.439 175.082 175.510 0.018 0.000 1.007 219 N CA -0.499 52.578 53.050 0.044 0.000 0.941 219 N CB 1.479 40.005 38.487 0.066 0.000 1.115 219 N HN 0.480 nan 8.380 nan 0.000 0.492 220 D N 2.622 123.037 120.400 0.026 0.000 2.315 220 D HA -0.127 4.514 4.640 0.001 0.000 0.211 220 D C 1.204 177.522 176.300 0.030 0.000 0.977 220 D CA 0.986 54.998 54.000 0.021 0.000 0.894 220 D CB 0.211 41.022 40.800 0.018 0.000 0.910 220 D HN 0.572 nan 8.370 nan 0.000 0.490 221 R N -0.436 120.097 120.500 0.054 0.000 2.328 221 R HA 0.058 4.399 4.340 0.001 0.000 0.207 221 R C 1.535 177.837 176.300 0.003 0.000 1.056 221 R CA 0.684 56.835 56.100 0.085 0.000 1.016 221 R CB -0.052 30.381 30.300 0.221 0.000 0.872 221 R HN 0.163 nan 8.270 nan 0.000 0.471 222 G N 0.693 109.468 108.800 -0.041 0.000 2.148 222 G HA2 -0.264 3.697 3.960 0.001 0.000 0.254 222 G HA3 -0.264 3.697 3.960 0.001 0.000 0.254 222 G C -0.146 174.640 174.900 -0.190 0.000 0.981 222 G CA 0.331 45.375 45.100 -0.093 0.000 0.670 222 G HN 0.306 nan 8.290 nan 0.000 0.528 223 V N -1.304 118.467 119.914 -0.238 0.000 3.012 223 V HA 0.789 4.910 4.120 0.001 0.000 0.307 223 V C 0.759 176.667 176.094 -0.310 0.000 1.166 223 V CA 1.200 63.272 62.300 -0.380 0.000 0.974 223 V CB 1.544 32.941 31.823 -0.710 0.000 1.040 223 V HN 2.150 nan 8.190 nan 0.000 0.428 224 S N 3.671 119.121 115.700 -0.417 0.000 3.486 224 S HA -0.152 4.318 4.470 0.001 0.000 0.632 224 S C -0.770 173.461 174.600 -0.615 0.000 2.553 224 S CA 1.515 59.472 58.200 -0.404 0.000 2.974 224 S CB -1.076 62.160 63.200 0.059 0.000 0.320 224 S HN 1.416 nan 8.310 nan 0.000 1.613 225 F N 0.299 120.387 119.950 0.230 0.000 2.664 225 F HA 0.616 5.143 4.527 0.001 0.000 0.317 225 F C 0.539 176.534 175.800 0.325 0.000 1.108 225 F CA 0.063 58.248 58.000 0.309 0.000 0.957 225 F CB 1.666 40.959 39.000 0.488 0.000 1.365 225 F HN 0.735 nan 8.300 nan 0.000 0.475 226 T N -0.682 114.153 114.554 0.468 0.000 2.925 226 T HA 0.820 5.171 4.350 0.001 0.000 0.285 226 T C -0.995 173.803 174.700 0.164 0.000 1.021 226 T CA -0.620 61.580 62.100 0.167 0.000 1.042 226 T CB 1.498 70.370 68.868 0.007 0.000 1.037 226 T HN 0.493 nan 8.240 nan 0.000 0.481 227 F N -1.170 118.679 119.950 -0.169 0.000 2.588 227 F HA 0.859 5.387 4.527 0.001 0.000 0.310 227 F C 0.173 175.820 175.800 -0.256 0.000 1.082 227 F CA -1.344 56.335 58.000 -0.534 0.000 0.929 227 F CB 1.020 39.414 39.000 -1.009 0.000 1.254 227 F HN 0.909 nan 8.300 nan 0.000 0.455 228 G N 0.150 108.910 108.800 -0.066 0.000 2.537 228 G HA2 0.494 4.454 3.960 0.001 0.000 0.297 228 G HA3 0.494 4.454 3.960 0.001 0.000 0.297 228 G C 0.454 175.514 174.900 0.266 0.000 1.310 228 G CA -0.617 44.555 45.100 0.119 0.000 1.027 228 G HN 1.093 nan 8.290 nan 0.000 0.505 229 A N -1.104 121.802 122.820 0.142 0.000 1.968 229 A HA 0.063 4.384 4.320 0.001 0.000 0.217 229 A C 2.054 179.656 177.584 0.030 0.000 1.169 229 A CA 2.008 54.042 52.037 -0.006 0.000 0.638 229 A CB -0.352 18.460 19.000 -0.313 0.000 0.812 229 A HN 0.583 nan 8.150 nan 0.000 0.446 230 E N 0.091 120.296 120.200 0.008 0.000 2.150 230 E HA -0.095 4.256 4.350 0.001 0.000 0.193 230 E C 1.810 178.428 176.600 0.029 0.000 0.985 230 E CA 1.273 57.678 56.400 0.008 0.000 0.814 230 E CB -0.402 29.292 29.700 -0.010 0.000 0.752 230 E HN 0.260 nan 8.360 nan 0.000 0.466 231 V N -0.269 119.646 119.914 0.003 0.000 2.287 231 V HA -0.282 3.838 4.120 0.001 0.000 0.248 231 V C 2.380 178.518 176.094 0.074 0.000 1.053 231 V CA 1.707 63.992 62.300 -0.025 0.000 1.027 231 V CB -0.602 31.038 31.823 -0.304 0.000 0.646 231 V HN 0.174 nan 8.190 nan 0.000 0.447 232 V N 0.278 120.278 119.914 0.143 0.000 2.287 232 V HA -0.303 3.818 4.120 0.001 0.000 0.248 232 V C 2.724 178.940 176.094 0.203 0.000 1.053 232 V CA 2.204 64.624 62.300 0.200 0.000 1.027 232 V CB -1.250 30.763 31.823 0.317 0.000 0.646 232 V HN 0.575 nan 8.190 nan 0.000 0.447 233 A N -0.190 122.712 122.820 0.136 0.000 1.883 233 A HA -0.241 4.080 4.320 0.001 0.000 0.217 233 A C 2.471 180.132 177.584 0.127 0.000 1.186 233 A CA 2.446 54.547 52.037 0.108 0.000 0.624 233 A CB -0.590 18.438 19.000 0.046 0.000 0.822 233 A HN 0.430 nan 8.150 nan 0.000 0.444 234 K N -1.388 119.082 120.400 0.116 0.000 2.009 234 K HA -0.119 4.202 4.320 0.001 0.000 0.210 234 K C 1.848 178.537 176.600 0.149 0.000 1.049 234 K CA 1.445 57.800 56.287 0.113 0.000 0.929 234 K CB -1.195 31.363 32.500 0.097 0.000 0.714 234 K HN 0.640 nan 8.250 nan 0.000 0.440 235 F N 1.363 121.343 119.950 0.051 0.000 2.065 235 F HA -0.192 4.336 4.527 0.001 0.000 0.298 235 F C 1.949 177.809 175.800 0.099 0.000 1.112 235 F CA 1.755 59.799 58.000 0.074 0.000 1.212 235 F CB -0.369 38.638 39.000 0.011 0.000 0.975 235 F HN -0.009 nan 8.300 nan 0.000 0.476 236 L N -0.638 120.704 121.223 0.198 0.000 2.012 236 L HA -0.297 4.044 4.340 0.001 0.000 0.210 236 L C 2.743 179.604 176.870 -0.014 0.000 1.073 236 L CA 1.883 56.772 54.840 0.083 0.000 0.748 236 L CB -1.271 40.890 42.059 0.170 0.000 0.891 236 L HN 0.343 nan 8.230 nan 0.000 0.431 237 H N 0.966 120.005 119.070 -0.052 0.000 2.321 237 H HA -0.224 4.333 4.556 0.001 0.000 0.300 237 H C 2.313 177.544 175.328 -0.162 0.000 1.087 237 H CA 2.110 58.110 56.048 -0.080 0.000 1.319 237 H CB 0.213 29.942 29.762 -0.054 0.000 1.379 237 H HN 0.230 nan 8.280 nan 0.000 0.501 238 K N -0.315 119.955 120.400 -0.217 0.000 2.063 238 K HA -0.158 4.162 4.320 0.001 0.000 0.208 238 K C 1.261 177.477 176.600 -0.641 0.000 1.048 238 K CA 1.597 57.613 56.287 -0.451 0.000 0.928 238 K CB -0.044 32.097 32.500 -0.598 0.000 0.713 238 K HN 0.486 nan 8.250 nan 0.000 0.442 239 H N -0.392 118.452 119.070 -0.377 0.000 2.520 239 H HA 0.031 4.587 4.556 0.001 0.000 0.284 239 H C -0.205 174.974 175.328 -0.248 0.000 1.037 239 H CA 0.339 56.173 56.048 -0.356 0.000 1.168 239 H CB 0.385 29.815 29.762 -0.555 0.000 1.497 239 H HN 0.329 nan 8.280 nan 0.000 0.547 240 D N 0.966 121.256 120.400 -0.183 0.000 2.708 240 D HA -0.179 4.462 4.640 0.001 0.000 0.236 240 D C -0.453 175.812 176.300 -0.058 0.000 1.146 240 D CA 0.331 54.250 54.000 -0.136 0.000 0.662 240 D CB -1.403 39.326 40.800 -0.118 0.000 1.059 240 D HN 0.372 nan 8.370 nan 0.000 0.428 241 L N -0.367 120.834 121.223 -0.037 0.000 2.358 241 L HA 0.441 4.782 4.340 0.001 0.000 0.268 241 L C 1.463 178.368 176.870 0.059 0.000 1.032 241 L CA -0.954 53.905 54.840 0.032 0.000 0.805 241 L CB 1.044 43.145 42.059 0.070 0.000 1.253 241 L HN -0.234 nan 8.230 nan 0.000 0.452 242 D N 0.147 120.598 120.400 0.085 0.000 2.422 242 D HA 0.261 4.901 4.640 0.001 0.000 0.218 242 D C -0.496 175.880 176.300 0.127 0.000 1.047 242 D CA 0.552 54.603 54.000 0.085 0.000 0.885 242 D CB 1.040 41.876 40.800 0.061 0.000 1.035 242 D HN 0.077 nan 8.370 nan 0.000 0.502 243 L N 0.408 121.732 121.223 0.168 0.000 2.505 243 L HA 0.428 4.769 4.340 0.001 0.000 0.259 243 L C -1.868 175.160 176.870 0.263 0.000 0.952 243 L CA -0.581 54.383 54.840 0.206 0.000 0.840 243 L CB 2.119 44.286 42.059 0.180 0.000 1.358 243 L HN -0.227 nan 8.230 nan 0.000 0.409 244 I N 3.743 124.484 120.570 0.285 0.000 2.336 244 I HA 0.400 4.570 4.170 0.001 0.000 0.292 244 I C -0.633 175.623 176.117 0.231 0.000 0.991 244 I CA -0.458 61.024 61.300 0.303 0.000 1.227 244 I CB 1.567 39.739 38.000 0.286 0.000 1.366 244 I HN 0.607 nan 8.210 nan 0.000 0.466 245 C N 7.596 126.997 119.300 0.168 0.000 2.281 245 C HA 0.800 5.261 4.460 0.001 0.000 0.323 245 C C 0.020 175.037 174.990 0.046 0.000 1.270 245 C CA -0.371 58.707 59.018 0.099 0.000 1.559 245 C CB -0.231 27.542 27.740 0.055 0.000 2.239 245 C HN 0.961 nan 8.230 nan 0.000 0.488 246 R N 4.881 125.403 120.500 0.036 0.000 2.846 246 R HA 0.977 5.318 4.340 0.001 0.000 0.263 246 R C -0.598 175.665 176.300 -0.062 0.000 1.080 246 R CA -0.157 55.931 56.100 -0.020 0.000 0.961 246 R CB 0.820 31.132 30.300 0.019 0.000 1.231 246 R HN 0.645 nan 8.270 nan 0.000 0.465 247 A N -1.201 121.521 122.820 -0.163 0.000 3.659 247 A HA 0.598 4.919 4.320 0.001 0.000 0.176 247 A C 0.007 177.493 177.584 -0.164 0.000 0.815 247 A CA 0.624 52.567 52.037 -0.156 0.000 1.012 247 A CB -0.507 18.391 19.000 -0.171 0.000 1.677 247 A HN 1.134 nan 8.150 nan 0.000 0.746 248 H N -1.566 117.281 119.070 -0.372 0.000 4.580 248 H HA -0.141 4.416 4.556 0.001 0.000 0.103 248 H C 0.046 175.299 175.328 -0.124 0.000 0.617 248 H CA 2.070 57.904 56.048 -0.357 0.000 1.189 248 H CB -1.042 28.391 29.762 -0.549 0.000 0.548 248 H HN 0.584 nan 8.280 nan 0.000 0.662 249 Q N 0.583 120.281 119.800 -0.170 0.000 2.340 249 Q HA 0.577 4.917 4.340 0.001 0.000 0.268 249 Q C -0.393 175.198 176.000 -0.682 0.000 1.031 249 Q CA -0.546 55.022 55.803 -0.391 0.000 0.804 249 Q CB 3.139 31.681 28.738 -0.327 0.000 1.286 249 Q HN 0.137 nan 8.270 nan 0.000 0.448 250 V N 2.758 121.944 119.914 -1.212 0.000 2.599 250 V HA 0.130 4.251 4.120 0.001 0.000 0.300 250 V C 0.231 175.817 176.094 -0.847 0.000 1.034 250 V CA -0.126 61.127 62.300 -1.745 0.000 1.115 250 V CB 0.134 30.991 31.823 -1.610 0.000 0.934 250 V HN 0.561 nan 8.190 nan 0.000 0.485 251 V N 1.262 120.806 119.914 -0.617 0.000 2.709 251 V HA 0.572 4.693 4.120 0.001 0.000 0.308 251 V C 0.652 176.582 176.094 -0.275 0.000 1.062 251 V CA -0.700 61.385 62.300 -0.358 0.000 0.901 251 V CB 1.747 33.398 31.823 -0.287 0.000 1.003 251 V HN 0.659 nan 8.190 nan 0.000 0.425 252 E N 2.389 122.458 120.200 -0.219 0.000 2.070 252 E HA -0.224 4.127 4.350 0.001 0.000 0.197 252 E C 1.297 177.809 176.600 -0.148 0.000 1.004 252 E CA 2.532 58.843 56.400 -0.148 0.000 0.805 252 E CB 0.031 29.662 29.700 -0.116 0.000 0.744 252 E HN 0.902 nan 8.360 nan 0.000 0.451 253 D N -1.923 118.332 120.400 -0.242 0.000 2.349 253 D HA 0.147 4.788 4.640 0.001 0.000 0.215 253 D C 1.131 177.317 176.300 -0.190 0.000 1.016 253 D CA 0.936 54.775 54.000 -0.269 0.000 0.870 253 D CB 0.524 41.012 40.800 -0.521 0.000 0.917 253 D HN 0.377 nan 8.370 nan 0.000 0.524 254 G N 0.058 108.770 108.800 -0.147 0.000 2.268 254 G HA2 -0.280 3.680 3.960 0.001 0.000 0.240 254 G HA3 -0.280 3.680 3.960 0.001 0.000 0.240 254 G C 0.169 175.058 174.900 -0.019 0.000 1.010 254 G CA 0.504 45.594 45.100 -0.016 0.000 0.618 254 G HN 0.443 nan 8.290 nan 0.000 0.516 255 Y N -0.496 119.639 120.300 -0.276 0.000 2.581 255 Y HA 0.866 5.416 4.550 0.001 0.000 0.345 255 Y C -0.628 175.000 175.900 -0.454 0.000 1.036 255 Y CA -1.300 56.535 58.100 -0.442 0.000 1.042 255 Y CB 1.497 39.407 38.460 -0.916 0.000 1.289 255 Y HN 0.292 nan 8.280 nan 0.000 0.471 256 E N 2.107 122.036 120.200 -0.451 0.000 2.397 256 E HA 0.381 4.731 4.350 0.001 0.000 0.293 256 E C -2.104 174.370 176.600 -0.209 0.000 0.930 256 E CA -0.591 55.568 56.400 -0.402 0.000 0.793 256 E CB 1.383 30.921 29.700 -0.270 0.000 1.259 256 E HN 0.553 nan 8.360 nan 0.000 0.406 257 F N 3.036 123.014 119.950 0.047 0.000 2.380 257 F HA 0.538 5.065 4.527 0.001 0.000 0.325 257 F C 0.007 175.911 175.800 0.173 0.000 1.136 257 F CA -0.086 57.992 58.000 0.130 0.000 1.171 257 F CB 0.733 39.805 39.000 0.120 0.000 1.230 257 F HN 0.383 nan 8.300 nan 0.000 0.554 258 F N 0.653 120.759 119.950 0.259 0.000 2.613 258 F HA 0.580 5.108 4.527 0.001 0.000 0.310 258 F C -0.193 175.680 175.800 0.123 0.000 1.085 258 F CA -0.989 57.086 58.000 0.125 0.000 0.945 258 F CB 1.654 40.694 39.000 0.067 0.000 1.298 258 F HN 0.666 nan 8.300 nan 0.000 0.455 259 A N 3.910 126.258 122.820 -0.786 0.000 2.519 259 A HA -0.154 4.167 4.320 0.001 0.000 0.297 259 A C 0.702 178.180 177.584 -0.176 0.000 1.472 259 A CA 1.633 53.370 52.037 -0.500 0.000 0.739 259 A CB -2.213 16.614 19.000 -0.287 0.000 1.096 259 A HN 1.131 nan 8.150 nan 0.000 0.414 260 K N -2.277 118.028 120.400 -0.158 0.000 3.985 260 K HA -0.271 4.050 4.320 0.001 0.000 0.174 260 K C 0.705 177.236 176.600 -0.114 0.000 1.037 260 K CA 1.809 58.027 56.287 -0.114 0.000 0.526 260 K CB -0.792 31.645 32.500 -0.105 0.000 0.711 260 K HN 0.714 nan 8.250 nan 0.000 0.689 261 R N 1.209 121.616 120.500 -0.155 0.000 2.662 261 R HA 0.174 4.515 4.340 0.001 0.000 0.396 261 R C 1.117 177.461 176.300 0.073 0.000 1.096 261 R CA -0.098 55.857 56.100 -0.241 0.000 1.081 261 R CB 0.550 30.480 30.300 -0.618 0.000 1.382 261 R HN 0.353 nan 8.270 nan 0.000 0.580 262 Q N 0.281 120.153 119.800 0.120 0.000 2.311 262 Q HA 0.097 4.438 4.340 0.001 0.000 0.203 262 Q C 0.295 176.463 176.000 0.280 0.000 0.954 262 Q CA 0.816 56.724 55.803 0.175 0.000 0.885 262 Q CB 0.576 29.395 28.738 0.136 0.000 0.963 262 Q HN 0.218 nan 8.270 nan 0.000 0.471 263 L N -0.021 121.423 121.223 0.368 0.000 2.401 263 L HA 0.615 4.956 4.340 0.001 0.000 0.266 263 L C -1.616 175.512 176.870 0.430 0.000 0.991 263 L CA -0.867 54.214 54.840 0.402 0.000 0.818 263 L CB 2.262 44.610 42.059 0.482 0.000 1.321 263 L HN -0.251 nan 8.230 nan 0.000 0.413 264 V N 3.360 123.455 119.914 0.302 0.000 2.588 264 V HA 0.579 4.700 4.120 0.001 0.000 0.304 264 V C -0.404 175.736 176.094 0.076 0.000 1.042 264 V CA -0.094 62.298 62.300 0.155 0.000 0.877 264 V CB 2.439 34.323 31.823 0.102 0.000 0.996 264 V HN 0.877 nan 8.190 nan 0.000 0.425 265 T N 8.086 122.637 114.554 -0.004 0.000 2.799 265 T HA 0.608 4.959 4.350 0.001 0.000 0.286 265 T C -0.422 174.261 174.700 -0.027 0.000 0.973 265 T CA -0.152 61.930 62.100 -0.030 0.000 1.035 265 T CB 0.782 69.601 68.868 -0.082 0.000 0.932 265 T HN 0.503 nan 8.240 nan 0.000 0.469 266 L N 3.360 124.587 121.223 0.007 0.000 2.329 266 L HA 0.700 5.040 4.340 0.001 0.000 0.279 266 L C -0.952 175.958 176.870 0.067 0.000 1.014 266 L CA -0.964 53.897 54.840 0.034 0.000 0.814 266 L CB 1.574 43.650 42.059 0.029 0.000 1.257 266 L HN 0.593 nan 8.230 nan 0.000 0.424 267 F N 0.822 120.703 119.950 -0.113 0.000 2.573 267 F HA 0.328 4.856 4.527 0.001 0.000 0.316 267 F C 0.244 175.984 175.800 -0.101 0.000 1.148 267 F CA -0.143 57.768 58.000 -0.149 0.000 0.940 267 F CB 2.114 40.980 39.000 -0.223 0.000 1.214 267 F HN 0.346 nan 8.300 nan 0.000 0.448 268 S N 3.713 119.161 115.700 -0.419 0.000 2.650 268 S HA 0.386 4.857 4.470 0.001 0.000 0.240 268 S C 0.081 174.563 174.600 -0.197 0.000 1.007 268 S CA 0.029 58.104 58.200 -0.208 0.000 0.984 268 S CB 0.656 63.765 63.200 -0.153 0.000 0.910 268 S HN 0.637 nan 8.310 nan 0.000 0.509 269 A N 3.396 126.011 122.820 -0.341 0.000 2.444 269 A HA 0.643 4.964 4.320 0.001 0.000 0.332 269 A C -2.887 174.809 177.584 0.186 0.000 1.430 269 A CA -1.783 50.220 52.037 -0.055 0.000 0.975 269 A CB 0.098 19.070 19.000 -0.045 0.000 1.147 269 A HN 0.073 nan 8.150 nan 0.000 0.524 270 P HA 0.078 nan 4.420 nan 0.000 0.269 270 P C -0.123 177.315 177.300 0.229 0.000 1.215 270 P CA 0.138 63.346 63.100 0.180 0.000 0.780 270 P CB 0.281 32.056 31.700 0.126 0.000 0.898 271 N N -0.431 118.402 118.700 0.222 0.000 2.699 271 N HA -0.259 4.482 4.740 0.001 0.000 0.256 271 N C -0.501 175.201 175.510 0.320 0.000 0.993 271 N CA 0.546 53.737 53.050 0.235 0.000 0.759 271 N CB -2.087 36.493 38.487 0.154 0.000 0.906 271 N HN 0.456 nan 8.380 nan 0.000 0.541 272 Y N 1.160 121.619 120.300 0.264 0.000 2.910 272 Y HA -0.155 4.396 4.550 0.001 0.000 0.358 272 Y C 1.590 177.671 175.900 0.303 0.000 1.293 272 Y CA 0.151 58.428 58.100 0.296 0.000 1.630 272 Y CB -0.385 38.214 38.460 0.232 0.000 1.178 272 Y HN 0.640 nan 8.280 nan 0.000 0.550 273 C N 3.045 122.343 119.300 -0.003 0.000 3.995 273 C HA -0.185 4.276 4.460 0.001 0.000 0.295 273 C C 1.494 176.456 174.990 -0.047 0.000 1.484 273 C CA 0.370 59.315 59.018 -0.122 0.000 2.047 273 C CB -2.585 24.944 27.740 -0.352 0.000 1.292 273 C HN 2.450 nan 8.230 nan 0.000 0.735 274 G N -0.862 107.964 108.800 0.043 0.000 2.166 274 G HA2 -0.261 3.699 3.960 0.001 0.000 0.260 274 G HA3 -0.261 3.699 3.960 0.001 0.000 0.260 274 G C 0.519 175.403 174.900 -0.025 0.000 0.986 274 G CA 0.747 45.864 45.100 0.027 0.000 0.683 274 G HN 0.836 nan 8.290 nan 0.000 0.527 275 E N -1.308 118.864 120.200 -0.046 0.000 2.489 275 E HA 0.335 4.685 4.350 0.001 0.000 0.204 275 E C 0.271 176.568 176.600 -0.505 0.000 1.006 275 E CA 0.297 56.523 56.400 -0.289 0.000 0.936 275 E CB 0.405 29.840 29.700 -0.442 0.000 1.002 275 E HN 0.516 nan 8.360 nan 0.000 0.488 276 F N 0.686 120.640 119.950 0.006 0.000 2.620 276 F HA 0.218 4.746 4.527 0.001 0.000 0.320 276 F C 0.467 176.286 175.800 0.030 0.000 1.069 276 F CA -1.169 56.843 58.000 0.020 0.000 0.953 276 F CB 1.293 40.324 39.000 0.051 0.000 1.322 276 F HN -0.267 nan 8.300 nan 0.000 0.479 277 D N -0.481 120.042 120.400 0.206 0.000 2.643 277 D HA 0.049 4.690 4.640 0.001 0.000 0.244 277 D C -0.536 175.827 176.300 0.105 0.000 1.257 277 D CA -0.383 53.691 54.000 0.122 0.000 0.831 277 D CB -0.741 40.099 40.800 0.065 0.000 1.043 277 D HN 0.487 nan 8.370 nan 0.000 0.488 278 N N 0.315 119.093 118.700 0.131 0.000 2.503 278 N HA 0.271 5.012 4.740 0.001 0.000 0.267 278 N C -0.167 175.389 175.510 0.078 0.000 1.214 278 N CA -0.493 52.594 53.050 0.062 0.000 0.959 278 N CB 1.418 39.908 38.487 0.004 0.000 1.142 278 N HN 0.085 nan 8.380 nan 0.000 0.455 279 A N 0.431 123.276 122.820 0.042 0.000 2.271 279 A HA 0.671 4.991 4.320 0.001 0.000 0.288 279 A C 0.563 178.196 177.584 0.082 0.000 1.094 279 A CA -0.251 51.819 52.037 0.055 0.000 0.828 279 A CB 0.181 19.197 19.000 0.028 0.000 1.091 279 A HN 0.813 nan 8.150 nan 0.000 0.493 280 G N -1.401 107.448 108.800 0.081 0.000 2.461 280 G HA2 0.701 4.662 3.960 0.001 0.000 0.329 280 G HA3 0.701 4.662 3.960 0.001 0.000 0.329 280 G C -0.392 174.545 174.900 0.063 0.000 1.170 280 G CA 0.140 45.284 45.100 0.074 0.000 0.935 280 G HN 1.610 nan 8.290 nan 0.000 0.492 281 A N 0.701 123.559 122.820 0.063 0.000 2.556 281 A HA 0.830 5.151 4.320 0.001 0.000 0.294 281 A C -0.365 177.255 177.584 0.060 0.000 1.091 281 A CA -0.734 51.358 52.037 0.093 0.000 0.704 281 A CB 1.689 20.796 19.000 0.178 0.000 1.300 281 A HN 1.206 nan 8.150 nan 0.000 0.406 282 M N 0.454 120.095 119.600 0.069 0.000 2.572 282 M HA 0.738 5.219 4.480 0.001 0.000 0.299 282 M C -0.924 175.396 176.300 0.035 0.000 1.205 282 M CA -0.520 54.790 55.300 0.017 0.000 0.876 282 M CB 2.119 34.691 32.600 -0.046 0.000 1.728 282 M HN 0.693 nan 8.290 nan 0.000 0.458 283 M N 2.395 121.968 119.600 -0.044 0.000 2.180 283 M HA 0.435 4.916 4.480 0.001 0.000 0.350 283 M C -1.216 174.933 176.300 -0.252 0.000 1.125 283 M CA -0.088 55.069 55.300 -0.239 0.000 1.031 283 M CB 1.627 34.086 32.600 -0.234 0.000 1.623 283 M HN 0.914 nan 8.290 nan 0.000 0.451 284 S N 3.366 118.888 115.700 -0.295 0.000 2.508 284 S HA 0.584 5.055 4.470 0.001 0.000 0.284 284 S C -0.809 173.655 174.600 -0.228 0.000 1.192 284 S CA -0.722 57.339 58.200 -0.232 0.000 1.070 284 S CB 1.318 64.400 63.200 -0.196 0.000 1.004 284 S HN 0.576 nan 8.310 nan 0.000 0.493 285 V N 4.322 124.130 119.914 -0.178 0.000 2.407 285 V HA 0.330 4.451 4.120 0.001 0.000 0.291 285 V C -0.188 175.837 176.094 -0.114 0.000 1.018 285 V CA -1.018 61.196 62.300 -0.142 0.000 0.842 285 V CB 1.535 33.288 31.823 -0.117 0.000 0.996 285 V HN 0.933 nan 8.190 nan 0.000 0.426 286 D N 2.836 123.176 120.400 -0.100 0.000 2.432 286 D HA 0.223 4.863 4.640 0.001 0.000 0.258 286 D C 0.835 177.099 176.300 -0.060 0.000 1.146 286 D CA -0.659 53.294 54.000 -0.078 0.000 1.015 286 D CB 1.097 41.854 40.800 -0.072 0.000 1.107 286 D HN 0.357 nan 8.370 nan 0.000 0.529 287 E N -1.135 119.036 120.200 -0.048 0.000 2.267 287 E HA -0.111 4.239 4.350 0.001 0.000 0.197 287 E C 1.513 178.093 176.600 -0.033 0.000 0.998 287 E CA 1.860 58.238 56.400 -0.037 0.000 0.830 287 E CB -0.415 29.267 29.700 -0.030 0.000 0.751 287 E HN 0.699 nan 8.360 nan 0.000 0.491 288 T N -1.732 112.801 114.554 -0.035 0.000 3.188 288 T HA 0.150 4.500 4.350 0.001 0.000 0.250 288 T C 0.797 175.477 174.700 -0.033 0.000 1.077 288 T CA -0.186 61.896 62.100 -0.030 0.000 0.967 288 T CB -0.483 68.368 68.868 -0.028 0.000 1.006 288 T HN 0.220 nan 8.240 nan 0.000 0.552 289 L N -1.034 120.165 121.223 -0.039 0.000 4.040 289 L HA -0.160 4.181 4.340 0.001 0.000 0.410 289 L C 0.413 177.253 176.870 -0.049 0.000 1.187 289 L CA 0.295 55.110 54.840 -0.041 0.000 0.956 289 L CB -2.304 39.739 42.059 -0.028 0.000 2.022 289 L HN 0.515 nan 8.230 nan 0.000 0.897 290 M N 0.888 120.453 119.600 -0.058 0.000 2.188 290 M HA 0.380 4.860 4.480 0.001 0.000 0.354 290 M C 0.144 176.378 176.300 -0.110 0.000 1.342 290 M CA 0.537 55.795 55.300 -0.070 0.000 1.117 290 M CB 0.861 33.423 32.600 -0.064 0.000 1.670 290 M HN 0.248 nan 8.290 nan 0.000 0.466 291 C N 4.211 123.431 119.300 -0.133 0.000 2.319 291 C HA 0.897 5.357 4.460 0.001 0.000 0.335 291 C C -0.149 174.637 174.990 -0.341 0.000 1.274 291 C CA -0.475 58.400 59.018 -0.239 0.000 1.806 291 C CB 0.297 27.914 27.740 -0.205 0.000 2.329 291 C HN 0.988 nan 8.230 nan 0.000 0.524 292 S N 1.448 116.847 115.700 -0.502 0.000 2.651 292 S HA 0.856 5.327 4.470 0.001 0.000 0.279 292 S C -1.344 172.773 174.600 -0.806 0.000 1.148 292 S CA -0.637 57.246 58.200 -0.529 0.000 0.837 292 S CB 1.018 64.076 63.200 -0.236 0.000 1.138 292 S HN 0.423 nan 8.310 nan 0.000 0.478 293 F N 0.644 120.468 119.950 -0.209 0.000 2.520 293 F HA 0.582 5.110 4.527 0.001 0.000 0.322 293 F C 0.353 176.059 175.800 -0.157 0.000 1.103 293 F CA -0.468 57.372 58.000 -0.267 0.000 0.926 293 F CB 2.159 40.805 39.000 -0.590 0.000 1.154 293 F HN 0.544 nan 8.300 nan 0.000 0.453 294 Q N 3.404 123.251 119.800 0.079 0.000 2.333 294 Q HA 0.599 4.939 4.340 0.001 0.000 0.267 294 Q C -1.142 174.894 176.000 0.059 0.000 1.012 294 Q CA -0.861 54.965 55.803 0.037 0.000 0.824 294 Q CB 2.890 31.631 28.738 0.005 0.000 1.290 294 Q HN 0.379 nan 8.270 nan 0.000 0.449 295 I N 2.326 122.914 120.570 0.030 0.000 2.562 295 I HA 0.359 4.530 4.170 0.001 0.000 0.301 295 I C -0.532 175.570 176.117 -0.025 0.000 1.003 295 I CA -0.824 60.498 61.300 0.036 0.000 1.127 295 I CB 1.516 39.548 38.000 0.053 0.000 1.304 295 I HN 0.490 nan 8.210 nan 0.000 0.446 296 L N 5.222 126.445 121.223 0.002 0.000 2.324 296 L HA 0.389 4.729 4.340 0.001 0.000 0.274 296 L C -0.118 176.764 176.870 0.020 0.000 1.012 296 L CA -0.314 54.523 54.840 -0.005 0.000 0.859 296 L CB 1.015 43.098 42.059 0.041 0.000 1.224 296 L HN 0.618 nan 8.230 nan 0.000 0.429 297 K N 4.995 125.397 120.400 0.002 0.000 2.307 297 K HA 0.537 4.857 4.320 0.001 0.000 0.263 297 K C -2.260 174.362 176.600 0.038 0.000 0.973 297 K CA -1.473 54.828 56.287 0.023 0.000 0.846 297 K CB 1.730 34.236 32.500 0.010 0.000 1.100 297 K HN 0.246 nan 8.250 nan 0.000 0.438 298 P HA -0.053 nan 4.420 nan 0.000 0.262 298 P C -0.976 176.354 177.300 0.050 0.000 1.182 298 P CA -0.006 63.132 63.100 0.063 0.000 0.761 298 P CB 0.707 32.448 31.700 0.069 0.000 0.795 299 A N 2.714 125.566 122.820 0.053 0.000 2.466 299 A HA 0.435 4.755 4.320 0.001 0.000 0.238 299 A C 0.880 178.486 177.584 0.037 0.000 1.074 299 A CA 0.227 52.291 52.037 0.045 0.000 0.774 299 A CB -0.623 18.408 19.000 0.052 0.000 1.015 299 A HN 0.696 nan 8.150 nan 0.000 0.498 300 D N 0.000 120.418 120.400 0.030 0.000 6.856 300 D HA 0.000 4.641 4.640 0.001 0.000 0.175 300 D CA 0.000 54.015 54.000 0.025 0.000 0.868 300 D CB 0.000 40.812 40.800 0.020 0.000 0.688 300 D HN 0.000 nan 8.370 nan 0.000 0.683