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 2i80_1_A DATA FIRST_RESID 3 DATA SEQUENCE KENICIVFGG KSAEHEVSIL TAQNVLNAID KDKYHVDIIY ITNDGDWRKQ DATA SEQUENCE NNITAEIKST DELHLENGEA LEISQLLKES SSGQPYDAVF PLLHGPNGED DATA SEQUENCE GTIQGLFEVL DVPYVGNGVL SAASSMDKLV MKQLFEHRGL PQLPYISFLR DATA SEQUENCE SEYEKYEHNI LKLVNDKLNY PVFVKPANLG SSVGISKCNN EAELKEGIKE DATA SEQUENCE AFQFDRKLVI EQGVNAREIE VAVLGNDYPE ATWPGEVVKD VAFXXXXXXX DATA SEQUENCE XXXXVQLQIP ADLDEDVQLT LRNMALEAFK ATDCSGLVRA DFFVTEDNQI DATA SEQUENCE YINETNAMPG FTAFSMYPKL WENMGLSYPE LITKLIELAK ERHQDKQKNK DATA SEQUENCE YKIDRS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.590 176.600 -0.017 0.000 0.988 3 K CA 0.000 56.260 56.287 -0.045 0.000 0.838 3 K CB 0.000 32.523 32.500 0.039 0.000 1.064 4 E N 1.264 121.447 120.200 -0.028 0.000 2.312 4 E HA 0.269 4.409 4.350 -0.350 0.000 0.259 4 E C -0.551 176.200 176.600 0.253 0.000 1.122 4 E CA -0.750 55.714 56.400 0.106 0.000 0.922 4 E CB 0.813 30.608 29.700 0.159 0.000 1.109 4 E HN 0.290 nan 8.360 nan 0.000 0.442 5 N N 1.621 120.466 118.700 0.241 0.000 2.399 5 N HA 0.336 4.866 4.740 -0.350 0.000 0.280 5 N C -1.012 174.720 175.510 0.369 0.000 1.008 5 N CA -0.375 52.848 53.050 0.289 0.000 0.894 5 N CB 1.415 39.976 38.487 0.124 0.000 1.273 5 N HN 0.266 nan 8.380 nan 0.000 0.486 6 I N 1.061 121.840 120.570 0.348 0.000 2.608 6 I HA 0.369 4.328 4.170 -0.350 0.000 0.295 6 I C 0.029 176.143 176.117 -0.005 0.000 1.049 6 I CA -0.668 60.718 61.300 0.144 0.000 1.063 6 I CB 1.737 39.761 38.000 0.040 0.000 1.248 6 I HN 0.438 nan 8.210 nan 0.000 0.424 7 C N 6.844 125.953 119.300 -0.317 0.000 2.507 7 C HA 0.719 4.969 4.460 -0.350 0.000 0.319 7 C C -0.329 174.576 174.990 -0.141 0.000 1.208 7 C CA -0.385 58.380 59.018 -0.421 0.000 1.619 7 C CB 0.789 27.887 27.740 -1.069 0.000 2.230 7 C HN 0.648 nan 8.230 nan 0.000 0.492 8 I N 5.520 126.048 120.570 -0.071 0.000 2.406 8 I HA 0.460 4.420 4.170 -0.350 0.000 0.290 8 I C -0.501 175.685 176.117 0.114 0.000 0.999 8 I CA -0.472 60.832 61.300 0.007 0.000 1.124 8 I CB 1.726 39.650 38.000 -0.126 0.000 1.289 8 I HN 0.300 nan 8.210 nan 0.000 0.441 9 V N 7.183 127.171 119.914 0.124 0.000 2.435 9 V HA 0.600 4.510 4.120 -0.350 0.000 0.290 9 V C -0.448 175.727 176.094 0.134 0.000 1.030 9 V CA -0.494 61.846 62.300 0.067 0.000 0.881 9 V CB 1.293 33.081 31.823 -0.058 0.000 0.983 9 V HN 0.647 nan 8.190 nan 0.000 0.445 10 F N 1.749 121.591 119.950 -0.180 0.000 2.773 10 F HA 0.959 5.276 4.527 -0.350 0.000 0.314 10 F C 0.235 175.918 175.800 -0.195 0.000 1.160 10 F CA -0.171 57.746 58.000 -0.140 0.000 0.920 10 F CB 1.048 40.005 39.000 -0.070 0.000 1.323 10 F HN 1.118 nan 8.300 nan 0.000 0.457 11 G N 0.331 108.925 108.800 -0.343 0.000 2.754 11 G HA2 0.501 4.251 3.960 -0.350 0.000 0.241 11 G HA3 0.501 4.251 3.960 -0.350 0.000 0.241 11 G C 0.533 175.310 174.900 -0.204 0.000 1.281 11 G CA 0.755 45.520 45.100 -0.559 0.000 0.971 11 G HN 3.225 nan 8.290 nan 0.000 0.569 12 G N -0.793 107.891 108.800 -0.193 0.000 2.895 12 G HA2 0.226 3.976 3.960 -0.350 0.000 0.686 12 G HA3 0.226 3.976 3.960 -0.350 0.000 0.686 12 G C 0.425 175.325 174.900 -0.001 0.000 1.108 12 G CA 0.622 45.663 45.100 -0.099 0.000 0.761 12 G HN 1.225 nan 8.290 nan 0.000 0.611 13 K N 0.354 120.705 120.400 -0.083 0.000 2.052 13 K HA -0.128 3.981 4.320 -0.350 0.000 0.215 13 K C 2.277 178.838 176.600 -0.065 0.000 1.053 13 K CA 1.788 58.015 56.287 -0.099 0.000 0.934 13 K CB -0.290 32.169 32.500 -0.068 0.000 0.717 13 K HN 1.021 nan 8.250 nan 0.000 0.450 14 S N -0.170 115.519 115.700 -0.019 0.000 2.536 14 S HA -0.115 4.145 4.470 -0.350 0.000 0.290 14 S C 1.075 175.688 174.600 0.022 0.000 1.302 14 S CA 0.241 58.441 58.200 0.000 0.000 1.037 14 S CB 0.870 64.089 63.200 0.031 0.000 0.804 14 S HN 0.336 nan 8.310 nan 0.000 0.506 15 A N 3.155 125.979 122.820 0.007 0.000 2.234 15 A HA -0.027 4.083 4.320 -0.350 0.000 0.216 15 A C 1.672 179.295 177.584 0.065 0.000 1.167 15 A CA 1.604 53.654 52.037 0.022 0.000 0.698 15 A CB -0.623 18.371 19.000 -0.010 0.000 0.779 15 A HN 0.926 nan 8.150 nan 0.000 0.475 16 E N -1.472 118.782 120.200 0.090 0.000 2.511 16 E HA -0.022 4.117 4.350 -0.350 0.000 0.196 16 E C 1.325 178.008 176.600 0.137 0.000 1.066 16 E CA 0.131 56.601 56.400 0.117 0.000 0.871 16 E CB -0.350 29.451 29.700 0.169 0.000 0.863 16 E HN 0.777 nan 8.360 nan 0.000 0.520 17 H N 0.825 119.915 119.070 0.034 0.000 2.325 17 H HA -0.202 4.144 4.556 -0.350 0.000 0.293 17 H C 1.444 176.824 175.328 0.086 0.000 1.106 17 H CA 2.227 58.297 56.048 0.037 0.000 1.247 17 H CB 0.324 30.100 29.762 0.023 0.000 1.359 17 H HN 0.148 nan 8.280 nan 0.000 0.488 18 E N -1.222 119.050 120.200 0.119 0.000 2.190 18 E HA -0.007 4.133 4.350 -0.350 0.000 0.191 18 E C 2.422 179.050 176.600 0.047 0.000 0.978 18 E CA 0.653 57.090 56.400 0.063 0.000 0.839 18 E CB 0.229 29.984 29.700 0.092 0.000 0.787 18 E HN 0.221 nan 8.360 nan 0.000 0.473 19 V N 0.577 120.525 119.914 0.057 0.000 2.332 19 V HA -0.298 3.612 4.120 -0.350 0.000 0.248 19 V C 2.326 178.447 176.094 0.045 0.000 1.055 19 V CA 2.038 64.368 62.300 0.049 0.000 1.038 19 V CB -0.564 31.296 31.823 0.062 0.000 0.651 19 V HN 0.305 nan 8.190 nan 0.000 0.450 20 S N -0.500 115.231 115.700 0.051 0.000 2.370 20 S HA -0.180 4.080 4.470 -0.350 0.000 0.226 20 S C 1.900 176.573 174.600 0.121 0.000 1.033 20 S CA 1.869 60.109 58.200 0.067 0.000 1.011 20 S CB -0.374 62.853 63.200 0.045 0.000 0.852 20 S HN 0.514 nan 8.310 nan 0.000 0.457 21 I N 0.984 121.627 120.570 0.121 0.000 2.142 21 I HA -0.183 3.777 4.170 -0.350 0.000 0.240 21 I C 2.359 178.471 176.117 -0.009 0.000 1.078 21 I CA 1.171 62.563 61.300 0.153 0.000 1.343 21 I CB -0.372 37.688 38.000 0.100 0.000 1.046 21 I HN 0.300 nan 8.210 nan 0.000 0.405 22 L N 0.115 121.332 121.223 -0.010 0.000 2.079 22 L HA -0.251 3.878 4.340 -0.350 0.000 0.210 22 L C 2.573 179.403 176.870 -0.068 0.000 1.081 22 L CA 1.688 56.502 54.840 -0.045 0.000 0.752 22 L CB -0.571 41.471 42.059 -0.028 0.000 0.896 22 L HN 0.320 nan 8.230 nan 0.000 0.433 23 T N -0.798 113.735 114.554 -0.036 0.000 2.857 23 T HA -0.069 4.071 4.350 -0.350 0.000 0.266 23 T C 1.947 176.600 174.700 -0.078 0.000 1.048 23 T CA 0.976 63.070 62.100 -0.010 0.000 1.139 23 T CB -0.162 68.737 68.868 0.050 0.000 0.874 23 T HN 0.445 nan 8.240 nan 0.000 0.455 24 A N 1.520 124.229 122.820 -0.184 0.000 1.908 24 A HA -0.215 3.895 4.320 -0.350 0.000 0.218 24 A C 2.291 179.666 177.584 -0.348 0.000 1.181 24 A CA 1.979 53.779 52.037 -0.395 0.000 0.627 24 A CB -0.805 17.611 19.000 -0.973 0.000 0.818 24 A HN 0.558 nan 8.150 nan 0.000 0.445 25 Q N -0.156 119.476 119.800 -0.279 0.000 2.030 25 Q HA -0.221 3.909 4.340 -0.350 0.000 0.204 25 Q C 2.012 177.919 176.000 -0.154 0.000 0.986 25 Q CA 1.844 57.520 55.803 -0.211 0.000 0.843 25 Q CB -0.285 28.359 28.738 -0.156 0.000 0.904 25 Q HN 0.764 nan 8.270 nan 0.000 0.420 26 N N -0.398 118.237 118.700 -0.109 0.000 2.043 26 N HA -0.172 4.358 4.740 -0.350 0.000 0.193 26 N C 1.931 177.439 175.510 -0.004 0.000 1.037 26 N CA 1.782 54.817 53.050 -0.025 0.000 0.851 26 N CB -0.125 38.365 38.487 0.006 0.000 1.027 26 N HN 0.127 nan 8.380 nan 0.000 0.422 27 V N 2.283 122.144 119.914 -0.089 0.000 2.295 27 V HA -0.200 3.710 4.120 -0.350 0.000 0.246 27 V C 2.513 178.413 176.094 -0.323 0.000 1.049 27 V CA 1.252 63.392 62.300 -0.267 0.000 1.024 27 V CB -0.553 31.072 31.823 -0.330 0.000 0.648 27 V HN 0.257 nan 8.190 nan 0.000 0.447 28 L N 0.390 121.444 121.223 -0.281 0.000 1.990 28 L HA -0.216 3.914 4.340 -0.350 0.000 0.213 28 L C 2.281 179.043 176.870 -0.181 0.000 1.072 28 L CA 1.754 56.447 54.840 -0.246 0.000 0.755 28 L CB -0.707 41.210 42.059 -0.237 0.000 0.889 28 L HN 0.401 nan 8.230 nan 0.000 0.432 29 N N -0.150 118.466 118.700 -0.141 0.000 2.550 29 N HA -0.057 4.473 4.740 -0.350 0.000 0.186 29 N C 1.220 176.684 175.510 -0.076 0.000 1.110 29 N CA 1.028 54.024 53.050 -0.090 0.000 0.912 29 N CB 0.033 38.482 38.487 -0.064 0.000 0.968 29 N HN 0.304 nan 8.380 nan 0.000 0.448 30 A N -0.250 122.488 122.820 -0.136 0.000 2.390 30 A HA 0.306 4.416 4.320 -0.350 0.000 0.232 30 A C 0.623 178.097 177.584 -0.182 0.000 1.233 30 A CA -0.270 51.666 52.037 -0.169 0.000 0.907 30 A CB 0.266 19.022 19.000 -0.406 0.000 0.967 30 A HN 0.087 nan 8.150 nan 0.000 0.512 31 I N 1.133 121.603 120.570 -0.167 0.000 2.315 31 I HA 0.154 4.114 4.170 -0.350 0.000 0.291 31 I C -0.647 175.475 176.117 0.008 0.000 1.006 31 I CA -0.692 60.538 61.300 -0.117 0.000 1.265 31 I CB 1.342 39.223 38.000 -0.198 0.000 1.387 31 I HN 0.034 nan 8.210 nan 0.000 0.475 32 D N 7.248 127.716 120.400 0.114 0.000 2.358 32 D HA 0.031 4.461 4.640 -0.350 0.000 0.258 32 D C 0.762 177.142 176.300 0.134 0.000 1.223 32 D CA 0.059 54.122 54.000 0.105 0.000 0.886 32 D CB 0.991 41.848 40.800 0.095 0.000 1.120 32 D HN 0.283 nan 8.370 nan 0.000 0.482 33 K N 2.840 123.276 120.400 0.059 0.000 2.418 33 K HA -0.013 4.097 4.320 -0.350 0.000 0.195 33 K C 0.573 177.189 176.600 0.027 0.000 1.035 33 K CA 0.283 56.598 56.287 0.046 0.000 1.003 33 K CB 0.406 32.905 32.500 -0.002 0.000 0.793 33 K HN 0.469 nan 8.250 nan 0.000 0.494 34 D N 0.972 121.378 120.400 0.010 0.000 2.289 34 D HA -0.025 4.405 4.640 -0.350 0.000 0.207 34 D C 1.324 177.593 176.300 -0.052 0.000 0.966 34 D CA 0.779 54.770 54.000 -0.014 0.000 0.868 34 D CB 0.349 41.139 40.800 -0.017 0.000 0.943 34 D HN 0.232 nan 8.370 nan 0.000 0.514 35 K N -0.866 119.480 120.400 -0.091 0.000 2.348 35 K HA 0.086 4.195 4.320 -0.350 0.000 0.194 35 K C -0.129 176.177 176.600 -0.492 0.000 1.052 35 K CA 0.247 56.349 56.287 -0.307 0.000 1.004 35 K CB 0.987 33.237 32.500 -0.416 0.000 0.873 35 K HN 0.102 nan 8.250 nan 0.000 0.523 36 Y N -0.190 120.127 120.300 0.028 0.000 2.421 36 Y HA 0.219 4.559 4.550 -0.350 0.000 0.339 36 Y C -0.593 175.355 175.900 0.078 0.000 0.996 36 Y CA -1.265 56.869 58.100 0.056 0.000 1.046 36 Y CB 1.608 40.089 38.460 0.034 0.000 1.226 36 Y HN -0.026 nan 8.280 nan 0.000 0.445 37 H N 2.294 121.481 119.070 0.194 0.000 2.502 37 H HA 0.775 5.120 4.556 -0.351 0.000 0.327 37 H C -1.495 173.926 175.328 0.155 0.000 1.099 37 H CA -0.539 55.587 56.048 0.130 0.000 1.323 37 H CB 0.962 30.778 29.762 0.091 0.000 1.450 37 H HN 0.408 nan 8.280 nan 0.000 0.502 38 V N 5.447 125.377 119.914 0.028 0.000 2.567 38 V HA 0.213 4.122 4.120 -0.350 0.000 0.298 38 V C -0.901 175.217 176.094 0.039 0.000 1.047 38 V CA -0.979 61.366 62.300 0.074 0.000 0.880 38 V CB 1.540 33.344 31.823 -0.032 0.000 1.009 38 V HN 0.842 nan 8.190 nan 0.000 0.429 39 D N 3.935 124.432 120.400 0.163 0.000 2.326 39 D HA 0.767 5.197 4.640 -0.350 0.000 0.248 39 D C -0.243 176.088 176.300 0.051 0.000 1.001 39 D CA -0.207 53.879 54.000 0.143 0.000 0.961 39 D CB 2.835 43.823 40.800 0.314 0.000 1.183 39 D HN 0.678 nan 8.370 nan 0.000 0.502 40 I N -2.737 117.876 120.570 0.071 0.000 2.828 40 I HA 0.618 4.578 4.170 -0.350 0.000 0.302 40 I C -1.115 175.122 176.117 0.201 0.000 1.101 40 I CA -1.006 60.363 61.300 0.116 0.000 1.031 40 I CB 2.272 40.318 38.000 0.077 0.000 1.231 40 I HN 0.146 nan 8.210 nan 0.000 0.427 41 I N 4.204 124.914 120.570 0.234 0.000 2.468 41 I HA 0.300 4.260 4.170 -0.350 0.000 0.285 41 I C -1.488 174.569 176.117 -0.100 0.000 1.039 41 I CA -0.653 60.708 61.300 0.101 0.000 1.074 41 I CB 1.942 39.955 38.000 0.022 0.000 1.228 41 I HN 0.566 nan 8.210 nan 0.000 0.436 42 Y N 7.696 127.772 120.300 -0.373 0.000 2.328 42 Y HA 0.578 4.918 4.550 -0.351 0.000 0.337 42 Y C -0.466 175.107 175.900 -0.544 0.000 1.008 42 Y CA -0.629 56.976 58.100 -0.824 0.000 1.129 42 Y CB 0.936 39.029 38.460 -0.611 0.000 1.185 42 Y HN 0.373 nan 8.280 nan 0.000 0.476 43 I N 6.563 126.468 120.570 -1.109 0.000 2.342 43 I HA 0.193 4.153 4.170 -0.350 0.000 0.291 43 I C 0.425 175.980 176.117 -0.936 0.000 1.010 43 I CA -0.617 60.163 61.300 -0.867 0.000 1.308 43 I CB 1.307 38.849 38.000 -0.763 0.000 1.400 43 I HN 0.697 nan 8.210 nan 0.000 0.488 44 T N 1.563 115.816 114.554 -0.503 0.000 2.882 44 T HA 0.161 4.301 4.350 -0.350 0.000 0.287 44 T C 1.103 175.668 174.700 -0.227 0.000 1.014 44 T CA -0.748 61.171 62.100 -0.301 0.000 1.049 44 T CB 0.927 69.774 68.868 -0.035 0.000 1.001 44 T HN 0.472 nan 8.240 nan 0.000 0.525 45 N N 1.201 119.751 118.700 -0.251 0.000 2.192 45 N HA -0.119 4.411 4.740 -0.350 0.000 0.188 45 N C 0.839 176.264 175.510 -0.141 0.000 1.013 45 N CA 1.222 54.099 53.050 -0.288 0.000 0.863 45 N CB -0.283 38.015 38.487 -0.315 0.000 0.990 45 N HN 0.662 nan 8.380 nan 0.000 0.430 46 D N -0.599 119.751 120.400 -0.084 0.000 2.328 46 D HA 0.137 4.567 4.640 -0.350 0.000 0.226 46 D C 1.249 177.539 176.300 -0.015 0.000 1.066 46 D CA 0.363 54.339 54.000 -0.039 0.000 0.861 46 D CB 0.114 40.905 40.800 -0.015 0.000 0.912 46 D HN 0.337 nan 8.370 nan 0.000 0.521 47 G N 1.242 110.029 108.800 -0.022 0.000 2.176 47 G HA2 -0.215 3.535 3.960 -0.350 0.000 0.253 47 G HA3 -0.215 3.535 3.960 -0.350 0.000 0.253 47 G C -0.210 174.783 174.900 0.156 0.000 0.979 47 G CA -0.292 44.836 45.100 0.046 0.000 0.641 47 G HN 0.244 nan 8.290 nan 0.000 0.530 48 D N 0.041 120.509 120.400 0.113 0.000 2.304 48 D HA 0.384 4.814 4.640 -0.350 0.000 0.250 48 D C 0.142 176.606 176.300 0.274 0.000 1.107 48 D CA -0.013 54.103 54.000 0.195 0.000 0.885 48 D CB 0.619 41.489 40.800 0.117 0.000 1.192 48 D HN 0.183 nan 8.370 nan 0.000 0.436 49 W N 2.026 123.309 121.300 -0.029 0.000 2.316 49 W HA 0.262 4.713 4.660 -0.349 0.000 0.311 49 W C 0.666 177.209 176.519 0.039 0.000 1.217 49 W CA -0.519 56.818 57.345 -0.013 0.000 1.199 49 W CB 0.532 29.995 29.460 0.006 0.000 1.202 49 W HN -0.106 nan 8.180 nan 0.000 0.528 50 R N 2.959 123.584 120.500 0.207 0.000 2.473 50 R HA 0.243 4.373 4.340 -0.350 0.000 0.303 50 R C -0.498 175.922 176.300 0.201 0.000 1.002 50 R CA -1.105 55.120 56.100 0.208 0.000 0.884 50 R CB 1.755 32.190 30.300 0.225 0.000 1.173 50 R HN 0.470 nan 8.270 nan 0.000 0.464 51 K N 1.982 122.505 120.400 0.204 0.000 2.205 51 K HA 0.156 4.266 4.320 -0.350 0.000 0.279 51 K C -0.601 176.106 176.600 0.177 0.000 1.027 51 K CA -0.197 56.207 56.287 0.195 0.000 0.932 51 K CB 1.220 33.844 32.500 0.207 0.000 1.032 51 K HN 0.471 nan 8.250 nan 0.000 0.466 52 Q N 4.107 123.991 119.800 0.140 0.000 2.327 52 Q HA 0.221 4.351 4.340 -0.350 0.000 0.270 52 Q C -1.199 174.831 176.000 0.051 0.000 1.022 52 Q CA -0.875 54.963 55.803 0.059 0.000 0.773 52 Q CB 1.037 29.712 28.738 -0.105 0.000 1.251 52 Q HN 0.566 nan 8.270 nan 0.000 0.457 53 N N 3.186 121.927 118.700 0.069 0.000 2.518 53 N HA 0.115 4.645 4.740 -0.350 0.000 0.283 53 N C -0.487 175.032 175.510 0.016 0.000 1.119 53 N CA -0.023 53.085 53.050 0.096 0.000 0.983 53 N CB 0.758 39.322 38.487 0.129 0.000 1.139 53 N HN 0.792 nan 8.380 nan 0.000 0.465 54 N N 0.961 119.646 118.700 -0.025 0.000 2.699 54 N HA -0.154 4.376 4.740 -0.350 0.000 0.257 54 N C -1.166 174.232 175.510 -0.186 0.000 1.077 54 N CA 0.158 53.062 53.050 -0.245 0.000 0.702 54 N CB -1.051 37.360 38.487 -0.128 0.000 0.886 54 N HN 0.434 nan 8.380 nan 0.000 0.549 55 I N 0.718 121.187 120.570 -0.168 0.000 2.471 55 I HA 0.085 4.045 4.170 -0.350 0.000 0.286 55 I C 1.655 177.692 176.117 -0.134 0.000 1.079 55 I CA 0.432 61.648 61.300 -0.139 0.000 1.398 55 I CB 0.796 38.714 38.000 -0.137 0.000 1.403 55 I HN 0.335 nan 8.210 nan 0.000 0.530 56 T N 4.363 118.854 114.554 -0.104 0.000 2.969 56 T HA 0.385 4.525 4.350 -0.350 0.000 0.258 56 T C 0.416 175.081 174.700 -0.057 0.000 0.962 56 T CA 0.147 62.198 62.100 -0.082 0.000 0.903 56 T CB 0.664 69.487 68.868 -0.075 0.000 1.177 56 T HN 0.740 nan 8.240 nan 0.000 0.511 57 A N 0.623 123.407 122.820 -0.060 0.000 2.437 57 A HA 0.751 4.860 4.320 -0.350 0.000 0.292 57 A C -0.724 176.826 177.584 -0.056 0.000 1.173 57 A CA -0.664 51.344 52.037 -0.047 0.000 0.785 57 A CB 1.086 20.064 19.000 -0.037 0.000 1.351 57 A HN 0.259 nan 8.150 nan 0.000 0.431 58 E N 0.513 120.686 120.200 -0.046 0.000 2.360 58 E HA 0.232 4.371 4.350 -0.350 0.000 0.269 58 E C -0.798 175.768 176.600 -0.057 0.000 1.022 58 E CA -0.309 56.061 56.400 -0.050 0.000 0.887 58 E CB 0.340 30.019 29.700 -0.035 0.000 0.990 58 E HN 0.392 nan 8.360 nan 0.000 0.426 59 I N 5.687 126.213 120.570 -0.074 0.000 2.281 59 I HA 0.050 4.010 4.170 -0.350 0.000 0.293 59 I C 0.917 176.998 176.117 -0.060 0.000 1.085 59 I CA 0.185 61.439 61.300 -0.077 0.000 1.257 59 I CB 0.667 38.600 38.000 -0.111 0.000 1.430 59 I HN 0.557 nan 8.210 nan 0.000 0.489 60 K N 2.770 123.144 120.400 -0.043 0.000 2.243 60 K HA 0.042 4.152 4.320 -0.350 0.000 0.201 60 K C 0.700 177.282 176.600 -0.030 0.000 1.051 60 K CA 0.534 56.803 56.287 -0.031 0.000 0.970 60 K CB 0.304 32.792 32.500 -0.019 0.000 0.755 60 K HN 0.461 nan 8.250 nan 0.000 0.465 61 S N -1.068 114.612 115.700 -0.033 0.000 2.543 61 S HA 0.128 4.388 4.470 -0.350 0.000 0.271 61 S C 0.484 175.063 174.600 -0.035 0.000 1.148 61 S CA -0.697 57.487 58.200 -0.027 0.000 0.914 61 S CB 1.628 64.819 63.200 -0.014 0.000 1.096 61 S HN 0.056 nan 8.310 nan 0.000 0.471 62 T N 2.863 117.396 114.554 -0.035 0.000 2.792 62 T HA -0.146 3.994 4.350 -0.350 0.000 0.268 62 T C 0.762 175.443 174.700 -0.031 0.000 1.059 62 T CA 2.208 64.285 62.100 -0.040 0.000 1.136 62 T CB -0.462 68.391 68.868 -0.026 0.000 0.846 62 T HN 0.672 nan 8.240 nan 0.000 0.489 63 D N 0.958 121.348 120.400 -0.017 0.000 2.378 63 D HA -0.038 4.392 4.640 -0.350 0.000 0.222 63 D C 1.715 178.020 176.300 0.009 0.000 0.980 63 D CA 0.613 54.611 54.000 -0.004 0.000 0.907 63 D CB -0.231 40.570 40.800 0.001 0.000 0.899 63 D HN 0.576 nan 8.370 nan 0.000 0.527 64 E N -0.170 120.028 120.200 -0.004 0.000 2.474 64 E HA 0.111 4.250 4.350 -0.350 0.000 0.194 64 E C 0.269 176.869 176.600 -0.000 0.000 1.041 64 E CA -0.062 56.344 56.400 0.009 0.000 0.874 64 E CB 0.358 30.048 29.700 -0.017 0.000 0.914 64 E HN 0.253 nan 8.360 nan 0.000 0.498 65 L N 1.345 122.553 121.223 -0.024 0.000 2.281 65 L HA 0.215 4.345 4.340 -0.350 0.000 0.285 65 L C 1.062 177.961 176.870 0.047 0.000 1.074 65 L CA -0.255 54.557 54.840 -0.048 0.000 0.817 65 L CB 0.487 42.509 42.059 -0.061 0.000 1.168 65 L HN 0.138 nan 8.230 nan 0.000 0.434 66 H N 3.461 122.506 119.070 -0.041 0.000 2.422 66 H HA -0.133 4.213 4.556 -0.350 0.000 0.298 66 H C 1.226 176.488 175.328 -0.110 0.000 1.098 66 H CA 0.572 56.594 56.048 -0.044 0.000 1.315 66 H CB 0.182 29.945 29.762 0.000 0.000 1.382 66 H HN 0.534 nan 8.280 nan 0.000 0.523 67 L N -0.459 120.706 121.223 -0.095 0.000 5.154 67 L HA -0.463 3.666 4.340 -0.350 0.000 0.053 67 L C 1.767 178.580 176.870 -0.095 0.000 3.137 67 L CA 1.763 56.261 54.840 -0.569 0.000 1.466 67 L CB -0.880 40.676 42.059 -0.838 0.000 2.980 67 L HN 0.339 nan 8.230 nan 0.000 0.938 68 E N 0.265 120.477 120.200 0.020 0.000 2.333 68 E HA -0.131 4.009 4.350 -0.350 0.000 0.198 68 E C 0.842 177.516 176.600 0.122 0.000 1.007 68 E CA 1.173 57.687 56.400 0.190 0.000 0.845 68 E CB -0.239 29.556 29.700 0.160 0.000 0.766 68 E HN 0.432 nan 8.360 nan 0.000 0.507 69 N N 0.617 119.366 118.700 0.081 0.000 2.251 69 N HA 0.062 4.592 4.740 -0.350 0.000 0.217 69 N C 0.374 175.930 175.510 0.077 0.000 1.124 69 N CA 0.063 53.140 53.050 0.046 0.000 0.843 69 N CB 0.925 39.397 38.487 -0.025 0.000 1.024 69 N HN 0.008 nan 8.380 nan 0.000 0.501 70 G N 0.137 109.038 108.800 0.169 0.000 2.621 70 G HA2 0.117 3.867 3.960 -0.350 0.000 0.271 70 G HA3 0.117 3.867 3.960 -0.350 0.000 0.271 70 G C 0.195 175.191 174.900 0.160 0.000 1.236 70 G CA -0.389 44.845 45.100 0.223 0.000 0.958 70 G HN 0.041 nan 8.290 nan 0.000 0.512 71 E N -0.098 120.199 120.200 0.162 0.000 2.384 71 E HA 0.281 4.421 4.350 -0.350 0.000 0.266 71 E C 0.591 177.272 176.600 0.135 0.000 1.012 71 E CA -0.027 56.451 56.400 0.129 0.000 0.901 71 E CB 1.017 30.793 29.700 0.126 0.000 0.967 71 E HN 0.534 nan 8.360 nan 0.000 0.435 72 A N 3.568 126.453 122.820 0.109 0.000 2.520 72 A HA 0.184 4.293 4.320 -0.350 0.000 0.245 72 A C -0.306 177.347 177.584 0.115 0.000 1.072 72 A CA -0.080 52.023 52.037 0.109 0.000 0.761 72 A CB 0.031 19.077 19.000 0.077 0.000 1.004 72 A HN 0.404 nan 8.150 nan 0.000 0.499 73 L N 2.668 123.976 121.223 0.140 0.000 2.406 73 L HA 0.402 4.532 4.340 -0.350 0.000 0.270 73 L C -0.434 176.473 176.870 0.062 0.000 0.982 73 L CA -0.123 54.801 54.840 0.141 0.000 0.843 73 L CB 1.602 43.813 42.059 0.254 0.000 1.225 73 L HN 0.721 nan 8.230 nan 0.000 0.412 74 E N 3.824 124.026 120.200 0.003 0.000 2.374 74 E HA 0.267 4.407 4.350 -0.350 0.000 0.260 74 E C -0.270 176.238 176.600 -0.154 0.000 1.101 74 E CA -0.501 55.849 56.400 -0.083 0.000 0.907 74 E CB 1.307 30.973 29.700 -0.057 0.000 1.014 74 E HN 0.340 nan 8.360 nan 0.000 0.427 75 I N 2.324 122.720 120.570 -0.290 0.000 2.436 75 I HA 0.020 3.979 4.170 -0.350 0.000 0.289 75 I C 0.869 176.893 176.117 -0.156 0.000 1.083 75 I CA 0.561 61.665 61.300 -0.325 0.000 1.372 75 I CB -0.780 36.931 38.000 -0.481 0.000 1.408 75 I HN 0.439 nan 8.210 nan 0.000 0.516 76 S N 4.861 120.510 115.700 -0.084 0.000 2.703 76 S HA 0.308 4.568 4.470 -0.350 0.000 0.273 76 S C 0.359 174.965 174.600 0.010 0.000 1.178 76 S CA -0.761 57.420 58.200 -0.031 0.000 0.838 76 S CB 1.632 64.820 63.200 -0.019 0.000 1.178 76 S HN 0.523 nan 8.310 nan 0.000 0.494 77 Q N -0.508 119.302 119.800 0.017 0.000 2.234 77 Q HA -0.073 4.057 4.340 -0.350 0.000 0.206 77 Q C 1.778 177.805 176.000 0.043 0.000 0.980 77 Q CA 1.471 57.295 55.803 0.034 0.000 0.869 77 Q CB -0.490 28.262 28.738 0.023 0.000 0.912 77 Q HN 0.613 nan 8.270 nan 0.000 0.436 78 L N 0.522 121.768 121.223 0.038 0.000 2.261 78 L HA -0.190 3.940 4.340 -0.350 0.000 0.216 78 L C 1.783 178.711 176.870 0.096 0.000 1.114 78 L CA 1.141 56.009 54.840 0.045 0.000 0.777 78 L CB -0.270 41.814 42.059 0.042 0.000 0.910 78 L HN 0.265 nan 8.230 nan 0.000 0.440 79 L N -0.501 120.803 121.223 0.134 0.000 2.189 79 L HA -0.267 3.863 4.340 -0.350 0.000 0.214 79 L C 2.389 179.428 176.870 0.282 0.000 1.097 79 L CA 1.574 56.555 54.840 0.236 0.000 0.764 79 L CB -1.148 41.053 42.059 0.238 0.000 0.900 79 L HN 0.428 nan 8.230 nan 0.000 0.436 80 K N -0.073 120.424 120.400 0.162 0.000 2.280 80 K HA -0.128 3.982 4.320 -0.350 0.000 0.202 80 K C 0.740 177.313 176.600 -0.046 0.000 1.047 80 K CA 0.512 56.867 56.287 0.114 0.000 0.942 80 K CB 0.104 32.629 32.500 0.042 0.000 0.739 80 K HN 0.346 nan 8.250 nan 0.000 0.457 81 E N 1.075 121.184 120.200 -0.152 0.000 2.166 81 E HA 0.095 4.235 4.350 -0.350 0.000 0.275 81 E C -1.037 175.131 176.600 -0.720 0.000 0.941 81 E CA -0.303 55.874 56.400 -0.373 0.000 0.784 81 E CB 1.516 31.119 29.700 -0.161 0.000 1.115 81 E HN -0.077 nan 8.360 nan 0.000 0.399 82 S N 1.873 116.999 115.700 -0.958 0.000 2.614 82 S HA 0.021 4.281 4.470 -0.350 0.000 0.265 82 S C 1.223 175.661 174.600 -0.269 0.000 1.303 82 S CA 0.152 57.897 58.200 -0.759 0.000 1.000 82 S CB 1.048 63.891 63.200 -0.595 0.000 0.935 82 S HN 0.618 nan 8.310 nan 0.000 0.551 83 S N 1.810 117.486 115.700 -0.039 0.000 2.547 83 S HA -0.085 4.175 4.470 -0.350 0.000 0.235 83 S C 1.693 176.248 174.600 -0.075 0.000 0.980 83 S CA 1.024 59.248 58.200 0.040 0.000 0.941 83 S CB -0.802 62.523 63.200 0.209 0.000 0.763 83 S HN 0.852 nan 8.310 nan 0.000 0.532 84 S N 0.520 115.998 115.700 -0.371 0.000 2.461 84 S HA 0.382 4.642 4.470 -0.350 0.000 0.228 84 S C 1.752 176.236 174.600 -0.194 0.000 1.005 84 S CA 0.579 58.558 58.200 -0.368 0.000 0.942 84 S CB -0.756 62.067 63.200 -0.628 0.000 0.776 84 S HN 1.472 nan 8.310 nan 0.000 0.514 85 G N -0.030 108.654 108.800 -0.192 0.000 2.176 85 G HA2 -0.166 3.584 3.960 -0.350 0.000 0.232 85 G HA3 -0.166 3.584 3.960 -0.350 0.000 0.232 85 G C -0.100 174.707 174.900 -0.155 0.000 0.986 85 G CA -0.030 44.986 45.100 -0.140 0.000 0.643 85 G HN 0.485 nan 8.290 nan 0.000 0.522 86 Q N 0.344 120.019 119.800 -0.207 0.000 2.204 86 Q HA 0.543 4.673 4.340 -0.350 0.000 0.254 86 Q C -2.468 173.387 176.000 -0.243 0.000 0.981 86 Q CA -1.836 53.858 55.803 -0.181 0.000 0.897 86 Q CB 1.566 30.208 28.738 -0.160 0.000 1.273 86 Q HN 0.217 nan 8.270 nan 0.000 0.464 87 P HA 0.102 nan 4.420 nan 0.000 0.275 87 P C -0.817 176.371 177.300 -0.187 0.000 1.228 87 P CA -0.081 62.901 63.100 -0.197 0.000 0.786 87 P CB 0.170 31.816 31.700 -0.090 0.000 0.927 88 Y N 0.717 120.983 120.300 -0.056 0.000 2.712 88 Y HA -0.087 4.253 4.550 -0.349 0.000 0.333 88 Y C 1.861 177.705 175.900 -0.094 0.000 1.225 88 Y CA 0.473 58.537 58.100 -0.060 0.000 1.499 88 Y CB -0.004 38.410 38.460 -0.077 0.000 1.288 88 Y HN 0.437 nan 8.280 nan 0.000 0.575 89 D N 1.829 122.296 120.400 0.112 0.000 2.213 89 D HA 0.125 4.555 4.640 -0.350 0.000 0.205 89 D C 0.180 176.447 176.300 -0.055 0.000 0.961 89 D CA 0.920 54.934 54.000 0.023 0.000 0.853 89 D CB 0.363 41.210 40.800 0.078 0.000 0.967 89 D HN 0.520 nan 8.370 nan 0.000 0.496 90 A N 0.285 123.077 122.820 -0.047 0.000 2.540 90 A HA 0.500 4.610 4.320 -0.350 0.000 0.297 90 A C -1.284 176.169 177.584 -0.218 0.000 1.056 90 A CA -0.584 51.343 52.037 -0.183 0.000 0.700 90 A CB 1.690 20.549 19.000 -0.234 0.000 1.280 90 A HN -0.105 nan 8.150 nan 0.000 0.398 91 V N 1.858 121.577 119.914 -0.323 0.000 2.487 91 V HA 0.480 4.390 4.120 -0.350 0.000 0.298 91 V C -0.929 175.009 176.094 -0.260 0.000 1.028 91 V CA -0.333 61.770 62.300 -0.328 0.000 0.860 91 V CB 1.269 32.755 31.823 -0.561 0.000 0.991 91 V HN 0.721 nan 8.190 nan 0.000 0.427 92 F N 6.621 126.475 119.950 -0.160 0.000 2.421 92 F HA 0.402 4.715 4.527 -0.355 0.000 0.358 92 F C -1.884 173.896 175.800 -0.034 0.000 1.115 92 F CA -2.041 55.895 58.000 -0.108 0.000 1.160 92 F CB 1.471 40.378 39.000 -0.154 0.000 1.123 92 F HN 0.298 nan 8.300 nan 0.000 0.508 93 P HA 0.173 nan 4.420 nan 0.000 0.258 93 P C -0.392 176.915 177.300 0.011 0.000 1.647 93 P CA -0.056 63.114 63.100 0.117 0.000 1.099 93 P CB 0.531 32.318 31.700 0.144 0.000 1.604 94 L N 5.826 127.065 121.223 0.028 0.000 2.727 94 L HA 0.334 4.464 4.340 -0.350 0.000 0.237 94 L C 0.551 177.391 176.870 -0.049 0.000 1.370 94 L CA -0.045 54.784 54.840 -0.018 0.000 1.248 94 L CB -0.815 41.256 42.059 0.019 0.000 1.556 94 L HN 0.340 nan 8.230 nan 0.000 0.420 95 L N -4.225 116.922 121.223 -0.126 0.000 2.866 95 L HA 0.535 4.665 4.340 -0.350 0.000 0.262 95 L C -0.891 175.855 176.870 -0.206 0.000 0.986 95 L CA -1.121 53.633 54.840 -0.144 0.000 0.925 95 L CB 1.548 43.545 42.059 -0.104 0.000 1.484 95 L HN -0.077 nan 8.230 nan 0.000 0.414 96 H N 0.271 119.309 119.070 -0.053 0.000 2.544 96 H HA 0.272 4.617 4.556 -0.351 0.000 0.365 96 H C 0.335 175.617 175.328 -0.077 0.000 1.268 96 H CA 0.405 56.416 56.048 -0.061 0.000 1.400 96 H CB 1.551 31.286 29.762 -0.046 0.000 1.538 96 H HN 0.979 nan 8.280 nan 0.000 0.597 97 G N 1.909 110.750 108.800 0.067 0.000 2.118 97 G HA2 -0.052 3.698 3.960 -0.350 0.000 0.268 97 G HA3 -0.052 3.698 3.960 -0.350 0.000 0.268 97 G C -1.442 173.456 174.900 -0.004 0.000 1.006 97 G CA -0.736 44.361 45.100 -0.005 0.000 1.066 97 G HN 0.456 nan 8.290 nan 0.000 0.388 98 P HA -0.103 nan 4.420 nan 0.000 0.217 98 P C 0.447 177.737 177.300 -0.017 0.000 1.151 98 P CA 1.358 64.444 63.100 -0.024 0.000 0.849 98 P CB 0.137 31.823 31.700 -0.023 0.000 0.787 99 N N -1.588 117.103 118.700 -0.014 0.000 2.519 99 N HA 0.461 4.991 4.740 -0.350 0.000 0.291 99 N C 0.017 175.516 175.510 -0.020 0.000 1.107 99 N CA -0.046 52.994 53.050 -0.017 0.000 0.904 99 N CB 1.951 40.429 38.487 -0.014 0.000 1.500 99 N HN 0.212 nan 8.380 nan 0.000 0.510 100 G N 1.553 110.339 108.800 -0.023 0.000 2.233 100 G HA2 -0.092 3.658 3.960 -0.350 0.000 0.162 100 G HA3 -0.092 3.658 3.960 -0.350 0.000 0.162 100 G C -1.405 173.477 174.900 -0.030 0.000 1.327 100 G CA -0.524 44.561 45.100 -0.025 0.000 1.187 100 G HN 0.671 nan 8.290 nan 0.000 0.479 101 E N -0.283 119.897 120.200 -0.033 0.000 2.700 101 E HA 0.491 4.631 4.350 -0.350 0.000 0.253 101 E C -0.563 176.022 176.600 -0.024 0.000 1.175 101 E CA -0.678 55.701 56.400 -0.035 0.000 1.010 101 E CB 0.758 30.435 29.700 -0.038 0.000 1.284 101 E HN 0.374 nan 8.360 nan 0.000 0.557 102 D N -1.450 118.944 120.400 -0.009 0.000 2.383 102 D HA 0.302 4.732 4.640 -0.350 0.000 0.248 102 D C 0.535 176.811 176.300 -0.040 0.000 1.170 102 D CA 1.016 55.019 54.000 0.004 0.000 0.977 102 D CB 1.174 42.010 40.800 0.060 0.000 1.120 102 D HN 0.689 nan 8.370 nan 0.000 0.481 103 G N -0.670 108.089 108.800 -0.068 0.000 2.213 103 G HA2 -0.330 3.420 3.960 -0.350 0.000 0.236 103 G HA3 -0.330 3.420 3.960 -0.350 0.000 0.236 103 G C 1.144 175.970 174.900 -0.122 0.000 0.991 103 G CA 1.060 46.107 45.100 -0.089 0.000 0.629 103 G HN 0.597 nan 8.290 nan 0.000 0.517 104 T N -1.152 113.329 114.554 -0.122 0.000 2.809 104 T HA 0.254 4.394 4.350 -0.350 0.000 0.260 104 T C 2.313 176.885 174.700 -0.214 0.000 1.039 104 T CA 1.342 63.364 62.100 -0.130 0.000 1.141 104 T CB -0.035 68.780 68.868 -0.088 0.000 0.869 104 T HN 0.489 nan 8.240 nan 0.000 0.437 105 I N 0.775 121.169 120.570 -0.293 0.000 2.546 105 I HA -0.119 3.841 4.170 -0.350 0.000 0.255 105 I C 2.477 178.101 176.117 -0.822 0.000 1.163 105 I CA 1.054 62.035 61.300 -0.532 0.000 1.457 105 I CB -0.096 37.581 38.000 -0.537 0.000 1.092 105 I HN 0.206 nan 8.210 nan 0.000 0.434 106 Q N 0.558 120.015 119.800 -0.573 0.000 2.096 106 Q HA -0.143 3.987 4.340 -0.350 0.000 0.204 106 Q C 2.138 177.913 176.000 -0.376 0.000 0.982 106 Q CA 1.922 57.349 55.803 -0.626 0.000 0.850 106 Q CB -0.873 27.601 28.738 -0.440 0.000 0.901 106 Q HN 0.596 nan 8.270 nan 0.000 0.422 107 G N 0.620 109.281 108.800 -0.232 0.000 2.440 107 G HA2 -0.276 3.474 3.960 -0.350 0.000 0.218 107 G HA3 -0.276 3.474 3.960 -0.350 0.000 0.218 107 G C 1.399 176.244 174.900 -0.093 0.000 1.154 107 G CA 0.838 45.869 45.100 -0.115 0.000 0.767 107 G HN 0.345 nan 8.290 nan 0.000 0.552 108 L N -0.723 120.397 121.223 -0.171 0.000 2.012 108 L HA -0.071 4.059 4.340 -0.350 0.000 0.210 108 L C 2.676 179.571 176.870 0.041 0.000 1.073 108 L CA 1.645 56.413 54.840 -0.119 0.000 0.748 108 L CB -0.266 41.669 42.059 -0.207 0.000 0.891 108 L HN 0.162 nan 8.230 nan 0.000 0.431 109 F N 0.417 120.332 119.950 -0.058 0.000 2.134 109 F HA -0.186 4.130 4.527 -0.352 0.000 0.299 109 F C 2.689 178.540 175.800 0.085 0.000 1.097 109 F CA 1.036 59.034 58.000 -0.002 0.000 1.264 109 F CB -1.062 37.866 39.000 -0.120 0.000 1.001 109 F HN 0.160 nan 8.300 nan 0.000 0.479 110 E N 0.252 120.605 120.200 0.255 0.000 2.085 110 E HA -0.157 3.983 4.350 -0.350 0.000 0.194 110 E C 2.580 179.273 176.600 0.156 0.000 0.994 110 E CA 1.265 57.803 56.400 0.230 0.000 0.801 110 E CB -0.797 28.996 29.700 0.156 0.000 0.743 110 E HN 0.225 nan 8.360 nan 0.000 0.453 111 V N 1.269 121.245 119.914 0.103 0.000 2.407 111 V HA -0.193 3.717 4.120 -0.350 0.000 0.248 111 V C 2.239 178.388 176.094 0.091 0.000 1.055 111 V CA 1.246 63.589 62.300 0.072 0.000 1.049 111 V CB -0.314 31.528 31.823 0.032 0.000 0.662 111 V HN 0.212 nan 8.190 nan 0.000 0.455 112 L N -0.208 121.092 121.223 0.128 0.000 2.611 112 L HA 0.204 4.333 4.340 -0.350 0.000 0.229 112 L C 0.904 177.862 176.870 0.147 0.000 1.137 112 L CA 0.285 55.201 54.840 0.125 0.000 0.901 112 L CB -0.422 41.722 42.059 0.141 0.000 1.098 112 L HN 0.387 nan 8.230 nan 0.000 0.456 113 D N 0.723 121.231 120.400 0.181 0.000 2.708 113 D HA -0.168 4.262 4.640 -0.350 0.000 0.236 113 D C -0.345 176.078 176.300 0.205 0.000 1.146 113 D CA 0.315 54.452 54.000 0.228 0.000 0.662 113 D CB -0.802 40.111 40.800 0.189 0.000 1.059 113 D HN -0.022 nan 8.370 nan 0.000 0.428 114 V N 1.477 121.491 119.914 0.165 0.000 2.461 114 V HA 0.400 4.310 4.120 -0.350 0.000 0.275 114 V C -1.626 174.418 176.094 -0.083 0.000 1.047 114 V CA -1.143 61.152 62.300 -0.009 0.000 0.955 114 V CB 1.383 33.146 31.823 -0.099 0.000 0.988 114 V HN 0.146 nan 8.190 nan 0.000 0.471 115 P HA 0.283 nan 4.420 nan 0.000 0.282 115 P C -1.347 175.786 177.300 -0.280 0.000 1.274 115 P CA 0.027 62.858 63.100 -0.448 0.000 0.770 115 P CB 0.215 31.525 31.700 -0.650 0.000 0.867 116 Y N 0.941 121.087 120.300 -0.256 0.000 2.536 116 Y HA 0.643 4.982 4.550 -0.352 0.000 0.347 116 Y C -0.702 175.053 175.900 -0.243 0.000 1.000 116 Y CA -1.807 56.122 58.100 -0.284 0.000 1.051 116 Y CB 0.704 39.088 38.460 -0.127 0.000 1.259 116 Y HN 0.015 nan 8.280 nan 0.000 0.468 117 V N 3.674 123.449 119.914 -0.231 0.000 2.649 117 V HA 0.649 4.559 4.120 -0.350 0.000 0.292 117 V C 0.804 176.832 176.094 -0.110 0.000 1.055 117 V CA 0.768 62.849 62.300 -0.365 0.000 1.023 117 V CB 0.228 31.543 31.823 -0.845 0.000 0.992 117 V HN 1.420 nan 8.190 nan 0.000 0.480 118 G N 4.699 113.423 108.800 -0.127 0.000 2.512 118 G HA2 -0.184 3.566 3.960 -0.350 0.000 0.210 118 G HA3 -0.184 3.566 3.960 -0.350 0.000 0.210 118 G C -0.341 174.574 174.900 0.024 0.000 1.295 118 G CA -0.473 44.594 45.100 -0.056 0.000 0.934 118 G HN 0.672 nan 8.290 nan 0.000 0.554 119 N N 1.362 120.079 118.700 0.029 0.000 2.492 119 N HA 0.410 4.940 4.740 -0.350 0.000 0.260 119 N C 1.039 176.660 175.510 0.185 0.000 1.215 119 N CA 0.811 53.883 53.050 0.037 0.000 0.923 119 N CB 0.990 39.456 38.487 -0.034 0.000 1.092 119 N HN 1.028 nan 8.380 nan 0.000 0.448 120 G N 0.224 109.122 108.800 0.164 0.000 2.588 120 G HA2 0.188 3.938 3.960 -0.350 0.000 0.278 120 G HA3 0.188 3.938 3.960 -0.350 0.000 0.278 120 G C 1.298 176.248 174.900 0.083 0.000 1.307 120 G CA -0.553 44.688 45.100 0.236 0.000 1.016 120 G HN 0.300 nan 8.290 nan 0.000 0.503 121 V N -0.113 119.837 119.914 0.060 0.000 2.255 121 V HA -0.150 3.759 4.120 -0.350 0.000 0.247 121 V C 2.748 178.830 176.094 -0.021 0.000 1.051 121 V CA 1.902 64.197 62.300 -0.008 0.000 1.018 121 V CB -0.703 31.116 31.823 -0.008 0.000 0.641 121 V HN 0.474 nan 8.190 nan 0.000 0.445 122 L N 0.890 122.104 121.223 -0.015 0.000 2.093 122 L HA -0.098 4.032 4.340 -0.350 0.000 0.208 122 L C 2.614 179.453 176.870 -0.051 0.000 1.085 122 L CA 2.494 57.313 54.840 -0.034 0.000 0.755 122 L CB -0.751 41.288 42.059 -0.032 0.000 0.904 122 L HN 0.524 nan 8.230 nan 0.000 0.435 123 S N -0.845 114.823 115.700 -0.053 0.000 2.395 123 S HA 0.016 4.276 4.470 -0.350 0.000 0.225 123 S C 2.129 176.689 174.600 -0.067 0.000 1.027 123 S CA 0.582 58.735 58.200 -0.079 0.000 0.965 123 S CB -0.839 62.290 63.200 -0.119 0.000 0.812 123 S HN 0.454 nan 8.310 nan 0.000 0.482 124 A N 2.555 125.348 122.820 -0.046 0.000 1.858 124 A HA 0.242 4.351 4.320 -0.350 0.000 0.216 124 A C 2.600 180.160 177.584 -0.041 0.000 1.190 124 A CA 2.020 54.034 52.037 -0.039 0.000 0.617 124 A CB -1.661 17.316 19.000 -0.038 0.000 0.827 124 A HN 0.914 nan 8.150 nan 0.000 0.443 125 A N 0.256 123.048 122.820 -0.047 0.000 1.883 125 A HA -0.148 3.962 4.320 -0.350 0.000 0.217 125 A C 2.525 180.071 177.584 -0.064 0.000 1.186 125 A CA 2.711 54.718 52.037 -0.050 0.000 0.624 125 A CB -1.061 17.909 19.000 -0.049 0.000 0.822 125 A HN 1.106 nan 8.150 nan 0.000 0.444 126 S N -0.131 115.524 115.700 -0.076 0.000 2.453 126 S HA -0.089 4.171 4.470 -0.350 0.000 0.231 126 S C 1.839 176.363 174.600 -0.127 0.000 1.005 126 S CA 1.389 59.528 58.200 -0.102 0.000 0.949 126 S CB -0.635 62.499 63.200 -0.110 0.000 0.774 126 S HN 0.948 nan 8.310 nan 0.000 0.510 127 S N -0.245 115.393 115.700 -0.102 0.000 2.593 127 S HA 0.254 4.514 4.470 -0.350 0.000 0.217 127 S C 1.314 175.870 174.600 -0.074 0.000 0.966 127 S CA -0.107 58.035 58.200 -0.097 0.000 0.914 127 S CB -0.269 62.897 63.200 -0.058 0.000 0.776 127 S HN 0.341 nan 8.310 nan 0.000 0.523 128 M N 2.047 121.607 119.600 -0.068 0.000 2.428 128 M HA 0.397 4.667 4.480 -0.350 0.000 0.239 128 M C -0.276 175.974 176.300 -0.084 0.000 1.121 128 M CA -0.341 54.919 55.300 -0.067 0.000 1.019 128 M CB 0.232 32.802 32.600 -0.050 0.000 1.485 128 M HN 0.180 nan 8.290 nan 0.000 0.484 129 D N 0.041 120.382 120.400 -0.098 0.000 2.461 129 D HA 0.176 4.606 4.640 -0.350 0.000 0.240 129 D C 0.376 176.591 176.300 -0.142 0.000 1.094 129 D CA 0.100 54.037 54.000 -0.104 0.000 0.868 129 D CB 0.912 41.659 40.800 -0.089 0.000 1.062 129 D HN 0.150 nan 8.370 nan 0.000 0.530 130 K N 2.201 122.515 120.400 -0.142 0.000 2.097 130 K HA -0.138 3.972 4.320 -0.350 0.000 0.206 130 K C 1.783 178.248 176.600 -0.226 0.000 1.049 130 K CA 0.610 56.786 56.287 -0.184 0.000 0.933 130 K CB 0.235 32.637 32.500 -0.163 0.000 0.717 130 K HN 0.256 nan 8.250 nan 0.000 0.442 131 L N 1.177 122.298 121.223 -0.170 0.000 1.994 131 L HA -0.155 3.975 4.340 -0.350 0.000 0.208 131 L C 2.069 178.857 176.870 -0.137 0.000 1.071 131 L CA 1.558 56.315 54.840 -0.139 0.000 0.745 131 L CB -0.417 41.606 42.059 -0.060 0.000 0.892 131 L HN -0.093 nan 8.230 nan 0.000 0.431 132 V N -0.380 119.455 119.914 -0.132 0.000 2.343 132 V HA -0.333 3.577 4.120 -0.350 0.000 0.247 132 V C 2.616 178.570 176.094 -0.234 0.000 1.051 132 V CA 2.060 64.278 62.300 -0.137 0.000 1.036 132 V CB -0.566 31.189 31.823 -0.113 0.000 0.654 132 V HN 0.593 nan 8.190 nan 0.000 0.451 133 M N -0.233 119.173 119.600 -0.323 0.000 2.080 133 M HA -0.250 4.020 4.480 -0.350 0.000 0.260 133 M C 2.330 178.150 176.300 -0.800 0.000 1.068 133 M CA 2.008 56.954 55.300 -0.591 0.000 1.109 133 M CB -0.260 32.021 32.600 -0.531 0.000 1.342 133 M HN 0.231 nan 8.290 nan 0.000 0.405 134 K N -0.127 119.973 120.400 -0.501 0.000 2.057 134 K HA -0.204 3.906 4.320 -0.350 0.000 0.207 134 K C 1.939 178.480 176.600 -0.099 0.000 1.049 134 K CA 1.879 57.968 56.287 -0.330 0.000 0.931 134 K CB -0.260 31.921 32.500 -0.532 0.000 0.714 134 K HN 0.585 nan 8.250 nan 0.000 0.440 135 Q N 0.595 120.358 119.800 -0.061 0.000 2.124 135 Q HA -0.114 4.016 4.340 -0.350 0.000 0.202 135 Q C 2.134 178.162 176.000 0.047 0.000 0.977 135 Q CA 1.095 56.930 55.803 0.053 0.000 0.850 135 Q CB -0.111 28.648 28.738 0.035 0.000 0.901 135 Q HN 0.319 nan 8.270 nan 0.000 0.429 136 L N -0.684 120.495 121.223 -0.073 0.000 2.156 136 L HA -0.092 4.038 4.340 -0.350 0.000 0.208 136 L C 2.097 179.060 176.870 0.155 0.000 1.095 136 L CA 0.925 55.755 54.840 -0.016 0.000 0.770 136 L CB -0.326 41.653 42.059 -0.134 0.000 0.914 136 L HN 0.234 nan 8.230 nan 0.000 0.439 137 F N 0.279 120.265 119.950 0.061 0.000 2.113 137 F HA -0.221 4.100 4.527 -0.343 0.000 0.297 137 F C 2.685 178.549 175.800 0.108 0.000 1.103 137 F CA 0.870 58.911 58.000 0.069 0.000 1.248 137 F CB -0.082 38.940 39.000 0.036 0.000 0.999 137 F HN 0.121 nan 8.300 nan 0.000 0.475 138 E N 0.046 120.435 120.200 0.314 0.000 2.058 138 E HA -0.333 3.807 4.350 -0.350 0.000 0.194 138 E C 1.917 178.632 176.600 0.192 0.000 0.997 138 E CA 1.654 58.198 56.400 0.239 0.000 0.801 138 E CB -0.225 29.618 29.700 0.237 0.000 0.746 138 E HN 0.456 nan 8.360 nan 0.000 0.450 139 H N -0.478 118.666 119.070 0.124 0.000 2.421 139 H HA -0.030 4.315 4.556 -0.352 0.000 0.298 139 H C 1.908 177.294 175.328 0.097 0.000 1.087 139 H CA 1.614 57.718 56.048 0.094 0.000 1.330 139 H CB 0.158 29.963 29.762 0.072 0.000 1.388 139 H HN -0.081 nan 8.280 nan 0.000 0.526 140 R N -0.167 120.461 120.500 0.213 0.000 2.299 140 R HA 0.099 4.229 4.340 -0.350 0.000 0.197 140 R C 0.996 177.347 176.300 0.086 0.000 0.971 140 R CA 0.824 57.021 56.100 0.161 0.000 1.030 140 R CB -0.023 30.405 30.300 0.212 0.000 0.932 140 R HN 0.505 nan 8.270 nan 0.000 0.477 141 G N 0.003 108.849 108.800 0.077 0.000 2.137 141 G HA2 -0.260 3.490 3.960 -0.350 0.000 0.237 141 G HA3 -0.260 3.490 3.960 -0.350 0.000 0.237 141 G C -0.238 174.711 174.900 0.083 0.000 1.002 141 G CA 0.198 45.334 45.100 0.060 0.000 0.702 141 G HN 0.237 nan 8.290 nan 0.000 0.515 142 L N 1.864 123.155 121.223 0.112 0.000 2.349 142 L HA 0.420 4.550 4.340 -0.350 0.000 0.275 142 L C -1.243 175.706 176.870 0.131 0.000 1.115 142 L CA -1.944 52.950 54.840 0.091 0.000 0.820 142 L CB 0.876 42.949 42.059 0.023 0.000 1.135 142 L HN 0.005 nan 8.230 nan 0.000 0.445 143 P HA 0.170 nan 4.420 nan 0.000 0.276 143 P C -1.477 176.020 177.300 0.328 0.000 1.235 143 P CA -0.381 62.846 63.100 0.211 0.000 0.772 143 P CB 1.001 32.780 31.700 0.132 0.000 0.871 144 Q N 1.310 121.335 119.800 0.375 0.000 2.421 144 Q HA 0.471 4.601 4.340 -0.350 0.000 0.280 144 Q C -0.317 175.799 176.000 0.195 0.000 1.085 144 Q CA -1.186 54.824 55.803 0.346 0.000 0.807 144 Q CB 2.010 30.919 28.738 0.285 0.000 1.405 144 Q HN 0.347 nan 8.270 nan 0.000 0.419 145 L N 2.241 123.437 121.223 -0.045 0.000 2.483 145 L HA 0.174 4.304 4.340 -0.350 0.000 0.276 145 L C -2.047 174.853 176.870 0.050 0.000 1.213 145 L CA -1.443 53.257 54.840 -0.235 0.000 0.843 145 L CB -0.088 41.835 42.059 -0.226 0.000 1.107 145 L HN 0.298 nan 8.230 nan 0.000 0.487 146 P HA 0.072 nan 4.420 nan 0.000 0.266 146 P C -1.540 175.837 177.300 0.128 0.000 1.195 146 P CA 0.296 63.422 63.100 0.043 0.000 0.768 146 P CB 0.322 32.012 31.700 -0.017 0.000 0.838 147 Y N 1.308 121.612 120.300 0.007 0.000 2.638 147 Y HA 0.765 5.106 4.550 -0.348 0.000 0.335 147 Y C -1.728 174.191 175.900 0.032 0.000 1.155 147 Y CA -1.378 56.731 58.100 0.015 0.000 1.046 147 Y CB 0.924 39.395 38.460 0.018 0.000 1.303 147 Y HN 0.068 nan 8.280 nan 0.000 0.460 148 I N 2.462 123.099 120.570 0.113 0.000 2.828 148 I HA 0.698 4.658 4.170 -0.350 0.000 0.302 148 I C -0.569 175.699 176.117 0.252 0.000 1.101 148 I CA -0.619 60.736 61.300 0.093 0.000 1.031 148 I CB 2.155 40.236 38.000 0.134 0.000 1.231 148 I HN 0.935 nan 8.210 nan 0.000 0.427 149 S N 4.112 119.959 115.700 0.246 0.000 2.579 149 S HA 0.931 5.191 4.470 -0.350 0.000 0.272 149 S C -1.159 173.589 174.600 0.247 0.000 1.141 149 S CA -0.586 57.684 58.200 0.116 0.000 0.843 149 S CB 2.608 65.880 63.200 0.119 0.000 1.122 149 S HN 0.501 nan 8.310 nan 0.000 0.468 150 F N -1.344 118.693 119.950 0.144 0.000 2.719 150 F HA 0.675 4.992 4.527 -0.349 0.000 0.309 150 F C -1.778 174.155 175.800 0.221 0.000 1.138 150 F CA -1.544 56.566 58.000 0.183 0.000 0.943 150 F CB 0.521 39.664 39.000 0.239 0.000 1.304 150 F HN 0.596 nan 8.300 nan 0.000 0.445 151 L N 2.175 123.627 121.223 0.381 0.000 2.399 151 L HA 0.517 4.646 4.340 -0.350 0.000 0.266 151 L C 1.706 178.818 176.870 0.403 0.000 1.114 151 L CA -0.787 54.235 54.840 0.303 0.000 0.804 151 L CB 1.061 43.227 42.059 0.178 0.000 1.146 151 L HN 0.836 nan 8.230 nan 0.000 0.451 152 R N 1.466 122.055 120.500 0.149 0.000 2.113 152 R HA -0.230 3.899 4.340 -0.350 0.000 0.244 152 R C 2.265 178.495 176.300 -0.117 0.000 1.142 152 R CA 2.352 58.198 56.100 -0.424 0.000 0.953 152 R CB -0.679 29.211 30.300 -0.684 0.000 0.860 152 R HN 0.857 nan 8.270 nan 0.000 0.438 153 S N -0.341 115.344 115.700 -0.026 0.000 2.383 153 S HA -0.182 4.077 4.470 -0.350 0.000 0.229 153 S C 1.752 176.385 174.600 0.055 0.000 1.030 153 S CA 1.482 59.680 58.200 -0.003 0.000 1.002 153 S CB -0.371 62.836 63.200 0.011 0.000 0.829 153 S HN 0.593 nan 8.310 nan 0.000 0.467 154 E N -0.244 120.057 120.200 0.168 0.000 2.107 154 E HA -0.057 4.083 4.350 -0.350 0.000 0.191 154 E C 1.844 178.581 176.600 0.228 0.000 0.982 154 E CA 1.111 57.658 56.400 0.244 0.000 0.809 154 E CB -0.307 29.590 29.700 0.329 0.000 0.756 154 E HN 0.708 nan 8.360 nan 0.000 0.459 155 Y N 2.115 122.497 120.300 0.137 0.000 2.242 155 Y HA -0.162 4.178 4.550 -0.350 0.000 0.291 155 Y C 1.847 177.751 175.900 0.007 0.000 1.137 155 Y CA 1.518 59.651 58.100 0.055 0.000 1.181 155 Y CB 0.129 38.761 38.460 0.285 0.000 0.989 155 Y HN -0.025 nan 8.280 nan 0.000 0.527 156 E N 0.005 120.235 120.200 0.049 0.000 2.097 156 E HA -0.272 3.868 4.350 -0.350 0.000 0.196 156 E C 2.119 178.616 176.600 -0.172 0.000 1.000 156 E CA 1.639 57.996 56.400 -0.070 0.000 0.804 156 E CB -0.127 29.531 29.700 -0.069 0.000 0.740 156 E HN 0.365 nan 8.360 nan 0.000 0.454 157 K N -0.506 119.761 120.400 -0.221 0.000 2.211 157 K HA -0.022 4.088 4.320 -0.350 0.000 0.201 157 K C 0.301 176.564 176.600 -0.562 0.000 1.052 157 K CA 0.716 56.729 56.287 -0.456 0.000 0.973 157 K CB 0.403 32.523 32.500 -0.634 0.000 0.766 157 K HN 0.158 nan 8.250 nan 0.000 0.466 158 Y N 0.269 120.495 120.300 -0.123 0.000 2.629 158 Y HA 0.128 4.467 4.550 -0.350 0.000 0.282 158 Y C 1.076 176.838 175.900 -0.230 0.000 0.994 158 Y CA -0.528 57.498 58.100 -0.124 0.000 1.126 158 Y CB 0.754 39.173 38.460 -0.068 0.000 1.187 158 Y HN 0.130 nan 8.280 nan 0.000 0.600 159 E N 0.478 120.508 120.200 -0.284 0.000 2.070 159 E HA -0.330 3.810 4.350 -0.350 0.000 0.197 159 E C 1.701 178.164 176.600 -0.228 0.000 1.004 159 E CA 2.117 58.160 56.400 -0.595 0.000 0.805 159 E CB 0.011 29.278 29.700 -0.721 0.000 0.744 159 E HN 0.752 nan 8.360 nan 0.000 0.451 160 H N -0.064 118.918 119.070 -0.147 0.000 2.357 160 H HA -0.042 4.304 4.556 -0.350 0.000 0.301 160 H C 2.039 177.345 175.328 -0.037 0.000 1.082 160 H CA 1.960 57.968 56.048 -0.067 0.000 1.342 160 H CB 0.063 29.802 29.762 -0.038 0.000 1.389 160 H HN 0.130 nan 8.280 nan 0.000 0.511 161 N N 0.266 119.044 118.700 0.129 0.000 2.188 161 N HA -0.114 4.416 4.740 -0.350 0.000 0.184 161 N C 2.013 177.507 175.510 -0.027 0.000 1.018 161 N CA 1.282 54.372 53.050 0.067 0.000 0.858 161 N CB -0.106 38.411 38.487 0.051 0.000 0.989 161 N HN 0.442 nan 8.380 nan 0.000 0.426 162 I N 0.948 121.483 120.570 -0.059 0.000 2.179 162 I HA -0.252 3.707 4.170 -0.350 0.000 0.242 162 I C 2.090 178.175 176.117 -0.053 0.000 1.088 162 I CA 0.822 62.064 61.300 -0.096 0.000 1.357 162 I CB -0.176 37.684 38.000 -0.234 0.000 1.051 162 I HN 0.085 nan 8.210 nan 0.000 0.409 163 L N 0.416 121.605 121.223 -0.057 0.000 2.017 163 L HA -0.251 3.879 4.340 -0.350 0.000 0.208 163 L C 2.632 179.471 176.870 -0.051 0.000 1.073 163 L CA 1.495 56.319 54.840 -0.026 0.000 0.745 163 L CB -0.686 41.337 42.059 -0.059 0.000 0.894 163 L HN 0.236 nan 8.230 nan 0.000 0.432 164 K N 0.539 120.861 120.400 -0.130 0.000 2.074 164 K HA -0.226 3.884 4.320 -0.350 0.000 0.209 164 K C 2.219 178.803 176.600 -0.027 0.000 1.048 164 K CA 1.351 57.586 56.287 -0.087 0.000 0.926 164 K CB -0.107 32.342 32.500 -0.085 0.000 0.713 164 K HN 0.222 nan 8.250 nan 0.000 0.444 165 L N 0.733 121.942 121.223 -0.024 0.000 2.012 165 L HA -0.213 3.917 4.340 -0.350 0.000 0.210 165 L C 2.264 179.129 176.870 -0.009 0.000 1.073 165 L CA 1.435 56.268 54.840 -0.012 0.000 0.748 165 L CB -0.310 41.745 42.059 -0.007 0.000 0.891 165 L HN 0.130 nan 8.230 nan 0.000 0.431 166 V N 0.632 120.543 119.914 -0.004 0.000 2.287 166 V HA -0.334 3.576 4.120 -0.350 0.000 0.248 166 V C 2.356 178.426 176.094 -0.039 0.000 1.053 166 V CA 2.133 64.410 62.300 -0.039 0.000 1.027 166 V CB -0.956 30.842 31.823 -0.042 0.000 0.646 166 V HN 0.627 nan 8.190 nan 0.000 0.447 167 N N 0.952 119.678 118.700 0.043 0.000 2.036 167 N HA -0.236 4.294 4.740 -0.350 0.000 0.195 167 N C 1.428 176.968 175.510 0.050 0.000 1.037 167 N CA 2.505 55.616 53.050 0.102 0.000 0.855 167 N CB -0.489 38.049 38.487 0.086 0.000 1.033 167 N HN 0.483 nan 8.380 nan 0.000 0.423 168 D N -0.545 119.867 120.400 0.019 0.000 2.117 168 D HA -0.061 4.369 4.640 -0.350 0.000 0.198 168 D C 1.614 177.915 176.300 0.001 0.000 0.982 168 D CA 1.044 55.051 54.000 0.011 0.000 0.828 168 D CB -0.000 40.802 40.800 0.004 0.000 0.967 168 D HN 0.332 nan 8.370 nan 0.000 0.464 169 K N -0.604 119.788 120.400 -0.015 0.000 2.335 169 K HA 0.152 4.261 4.320 -0.350 0.000 0.195 169 K C 0.174 176.753 176.600 -0.035 0.000 1.058 169 K CA 0.013 56.284 56.287 -0.026 0.000 0.988 169 K CB 0.820 33.297 32.500 -0.038 0.000 0.880 169 K HN 0.069 nan 8.250 nan 0.000 0.513 170 L N 1.817 123.006 121.223 -0.056 0.000 2.346 170 L HA 0.305 4.435 4.340 -0.350 0.000 0.274 170 L C -0.254 176.562 176.870 -0.089 0.000 1.007 170 L CA -0.730 54.058 54.840 -0.088 0.000 0.818 170 L CB 1.295 43.265 42.059 -0.148 0.000 1.284 170 L HN -0.072 nan 8.230 nan 0.000 0.424 171 N N 1.309 119.975 118.700 -0.056 0.000 2.499 171 N HA 0.259 4.789 4.740 -0.350 0.000 0.281 171 N C -0.764 174.723 175.510 -0.038 0.000 1.098 171 N CA -0.273 52.779 53.050 0.003 0.000 0.979 171 N CB 0.662 39.166 38.487 0.028 0.000 1.121 171 N HN 0.327 nan 8.380 nan 0.000 0.466 172 Y N 1.320 121.622 120.300 0.004 0.000 2.301 172 Y HA 0.227 4.568 4.550 -0.350 0.000 0.328 172 Y C -1.146 174.748 175.900 -0.010 0.000 1.242 172 Y CA -1.243 56.852 58.100 -0.008 0.000 1.323 172 Y CB -0.051 38.398 38.460 -0.019 0.000 1.266 172 Y HN 0.402 nan 8.280 nan 0.000 0.527 173 P HA 0.145 nan 4.420 nan 0.000 0.269 173 P C -0.995 176.299 177.300 -0.010 0.000 1.215 173 P CA -0.103 63.047 63.100 0.083 0.000 0.780 173 P CB 0.854 32.538 31.700 -0.026 0.000 0.898 174 V N -1.603 118.256 119.914 -0.093 0.000 3.040 174 V HA 0.675 4.585 4.120 -0.350 0.000 0.312 174 V C -0.957 175.049 176.094 -0.146 0.000 1.115 174 V CA -1.004 61.248 62.300 -0.080 0.000 0.998 174 V CB 1.804 33.491 31.823 -0.226 0.000 1.042 174 V HN 0.223 nan 8.190 nan 0.000 0.433 175 F N 1.027 120.964 119.950 -0.022 0.000 2.480 175 F HA 0.770 5.090 4.527 -0.345 0.000 0.329 175 F C 0.134 175.921 175.800 -0.022 0.000 1.091 175 F CA -0.870 57.126 58.000 -0.007 0.000 0.972 175 F CB 2.224 41.225 39.000 0.002 0.000 1.150 175 F HN 0.404 nan 8.300 nan 0.000 0.467 176 V N 3.975 123.959 119.914 0.117 0.000 2.370 176 V HA 0.446 4.356 4.120 -0.350 0.000 0.279 176 V C -0.422 175.686 176.094 0.024 0.000 1.029 176 V CA -0.924 61.389 62.300 0.021 0.000 0.870 176 V CB 1.094 32.891 31.823 -0.043 0.000 0.984 176 V HN 0.511 nan 8.190 nan 0.000 0.451 177 K N 5.240 125.623 120.400 -0.029 0.000 2.463 177 K HA 0.498 4.608 4.320 -0.350 0.000 0.255 177 K C -2.951 173.590 176.600 -0.097 0.000 0.942 177 K CA -2.266 54.001 56.287 -0.034 0.000 0.814 177 K CB 2.350 34.831 32.500 -0.031 0.000 1.122 177 K HN 0.261 nan 8.250 nan 0.000 0.425 178 P HA -0.068 nan 4.420 nan 0.000 0.265 178 P C 0.348 177.602 177.300 -0.077 0.000 1.187 178 P CA 0.298 63.358 63.100 -0.067 0.000 0.766 178 P CB 0.626 32.324 31.700 -0.004 0.000 0.820 179 A N 3.340 126.112 122.820 -0.080 0.000 2.014 179 A HA -0.046 4.064 4.320 -0.350 0.000 0.218 179 A C 0.849 178.388 177.584 -0.074 0.000 1.163 179 A CA 1.213 53.199 52.037 -0.086 0.000 0.652 179 A CB -0.422 18.531 19.000 -0.079 0.000 0.808 179 A HN 0.536 nan 8.150 nan 0.000 0.449 180 N N -1.137 117.531 118.700 -0.053 0.000 2.404 180 N HA 0.534 5.064 4.740 -0.350 0.000 0.297 180 N C -0.586 174.886 175.510 -0.063 0.000 1.163 180 N CA -0.542 52.477 53.050 -0.052 0.000 0.864 180 N CB 1.577 40.047 38.487 -0.029 0.000 1.247 180 N HN 0.147 nan 8.380 nan 0.000 0.510 181 L N -0.388 120.786 121.223 -0.083 0.000 0.592 181 L HA -0.170 3.959 4.340 -0.350 0.000 0.356 181 L C 0.222 177.015 176.870 -0.128 0.000 0.995 181 L CA 0.895 55.663 54.840 -0.121 0.000 1.223 181 L CB -0.340 41.654 42.059 -0.108 0.000 0.013 181 L HN 0.809 nan 8.230 nan 0.000 0.094 182 G N 0.973 109.673 108.800 -0.167 0.000 2.416 182 G HA2 0.551 4.301 3.960 -0.350 0.000 0.329 182 G HA3 0.551 4.301 3.960 -0.350 0.000 0.329 182 G C 0.449 175.285 174.900 -0.107 0.000 1.173 182 G CA 0.189 45.208 45.100 -0.135 0.000 0.929 182 G HN 1.442 nan 8.290 nan 0.000 0.475 183 S N -0.767 114.889 115.700 -0.073 0.000 3.119 183 S HA -0.304 3.956 4.470 -0.350 0.000 0.298 183 S C 1.647 176.215 174.600 -0.054 0.000 1.294 183 S CA 1.570 59.740 58.200 -0.050 0.000 1.091 183 S CB -1.827 61.352 63.200 -0.036 0.000 1.271 183 S HN 1.517 nan 8.310 nan 0.000 0.693 184 S N 0.818 116.469 115.700 -0.082 0.000 3.161 184 S HA 0.704 4.964 4.470 -0.350 0.000 0.214 184 S C 1.003 175.521 174.600 -0.136 0.000 1.105 184 S CA -0.211 57.923 58.200 -0.111 0.000 1.369 184 S CB -0.493 62.623 63.200 -0.140 0.000 0.959 184 S HN 1.100 nan 8.310 nan 0.000 0.572 185 V N -1.287 118.479 119.914 -0.246 0.000 3.051 185 V HA 0.645 4.555 4.120 -0.350 0.000 0.306 185 V C 1.317 177.270 176.094 -0.235 0.000 1.083 185 V CA -0.064 62.002 62.300 -0.390 0.000 1.104 185 V CB -0.427 30.832 31.823 -0.941 0.000 1.027 185 V HN 2.010 nan 8.190 nan 0.000 0.483 186 G N 2.611 111.366 108.800 -0.074 0.000 2.143 186 G HA2 -0.217 3.533 3.960 -0.350 0.000 0.248 186 G HA3 -0.217 3.533 3.960 -0.350 0.000 0.248 186 G C -0.110 174.841 174.900 0.085 0.000 0.991 186 G CA 0.271 45.479 45.100 0.180 0.000 0.689 186 G HN 0.978 nan 8.290 nan 0.000 0.522 187 I N 1.872 122.473 120.570 0.052 0.000 2.352 187 I HA 0.384 4.344 4.170 -0.350 0.000 0.290 187 I C 0.280 176.452 176.117 0.092 0.000 1.036 187 I CA -0.089 61.258 61.300 0.079 0.000 1.336 187 I CB 1.308 39.365 38.000 0.095 0.000 1.407 187 I HN 0.086 nan 8.210 nan 0.000 0.497 188 S N 5.557 121.302 115.700 0.076 0.000 2.513 188 S HA 0.418 4.678 4.470 -0.350 0.000 0.299 188 S C -0.548 173.998 174.600 -0.090 0.000 1.087 188 S CA -1.051 57.161 58.200 0.020 0.000 1.012 188 S CB 1.817 65.014 63.200 -0.003 0.000 1.044 188 S HN 0.568 nan 8.310 nan 0.000 0.485 189 K N -0.155 120.110 120.400 -0.224 0.000 2.258 189 K HA 0.629 4.739 4.320 -0.350 0.000 0.284 189 K C -1.182 175.254 176.600 -0.272 0.000 1.051 189 K CA -0.397 55.559 56.287 -0.552 0.000 0.923 189 K CB 0.296 32.509 32.500 -0.478 0.000 1.046 189 K HN 0.439 nan 8.250 nan 0.000 0.474 190 C N 3.427 122.583 119.300 -0.239 0.000 2.364 190 C HA 0.339 4.589 4.460 -0.350 0.000 0.324 190 C C 0.478 175.513 174.990 0.075 0.000 1.234 190 C CA -0.965 58.029 59.018 -0.040 0.000 1.417 190 C CB 0.588 28.353 27.740 0.042 0.000 2.101 190 C HN 0.939 nan 8.230 nan 0.000 0.466 191 N N 2.257 120.974 118.700 0.029 0.000 2.325 191 N HA 0.038 4.568 4.740 -0.350 0.000 0.182 191 N C 0.302 175.703 175.510 -0.182 0.000 1.088 191 N CA 0.415 53.474 53.050 0.016 0.000 0.879 191 N CB 0.362 38.827 38.487 -0.038 0.000 0.983 191 N HN 0.926 nan 8.380 nan 0.000 0.471 192 N N -0.896 117.634 118.700 -0.284 0.000 3.243 192 N HA 0.015 4.544 4.740 -0.350 0.000 0.280 192 N C 0.240 175.521 175.510 -0.383 0.000 1.545 192 N CA -0.360 52.320 53.050 -0.617 0.000 0.854 192 N CB 1.441 39.739 38.487 -0.316 0.000 1.612 192 N HN -0.216 nan 8.380 nan 0.000 0.577 193 E N 0.063 120.076 120.200 -0.311 0.000 2.112 193 E HA 0.047 4.187 4.350 -0.350 0.000 0.190 193 E C 1.804 178.413 176.600 0.015 0.000 0.979 193 E CA 1.118 57.501 56.400 -0.029 0.000 0.814 193 E CB -0.252 29.437 29.700 -0.018 0.000 0.762 193 E HN 0.604 nan 8.360 nan 0.000 0.460 194 A N 1.365 124.168 122.820 -0.028 0.000 1.903 194 A HA -0.297 3.812 4.320 -0.350 0.000 0.219 194 A C 1.961 179.555 177.584 0.016 0.000 1.191 194 A CA 2.023 54.058 52.037 -0.003 0.000 0.638 194 A CB -0.641 18.346 19.000 -0.023 0.000 0.823 194 A HN 0.359 nan 8.150 nan 0.000 0.451 195 E N -1.028 119.173 120.200 0.003 0.000 2.047 195 E HA -0.158 3.982 4.350 -0.350 0.000 0.191 195 E C 1.985 178.613 176.600 0.046 0.000 0.987 195 E CA 1.054 57.464 56.400 0.016 0.000 0.799 195 E CB -0.277 29.421 29.700 -0.004 0.000 0.752 195 E HN 0.464 nan 8.360 nan 0.000 0.449 196 L N 2.014 123.295 121.223 0.097 0.000 2.013 196 L HA -0.240 3.889 4.340 -0.350 0.000 0.212 196 L C 2.134 179.053 176.870 0.082 0.000 1.073 196 L CA 1.942 56.852 54.840 0.116 0.000 0.753 196 L CB -0.393 41.794 42.059 0.213 0.000 0.890 196 L HN -0.061 nan 8.230 nan 0.000 0.432 197 K N -0.707 119.755 120.400 0.103 0.000 2.057 197 K HA -0.204 3.906 4.320 -0.350 0.000 0.207 197 K C 2.016 178.664 176.600 0.081 0.000 1.049 197 K CA 1.679 58.042 56.287 0.126 0.000 0.931 197 K CB -0.075 32.511 32.500 0.143 0.000 0.714 197 K HN 0.491 nan 8.250 nan 0.000 0.440 198 E N -0.782 119.452 120.200 0.056 0.000 2.058 198 E HA -0.178 3.962 4.350 -0.350 0.000 0.194 198 E C 1.946 178.555 176.600 0.015 0.000 0.997 198 E CA 1.257 57.680 56.400 0.037 0.000 0.801 198 E CB -0.179 29.538 29.700 0.028 0.000 0.746 198 E HN 0.501 nan 8.360 nan 0.000 0.450 199 G N 1.085 109.887 108.800 0.003 0.000 2.404 199 G HA2 -0.234 3.516 3.960 -0.350 0.000 0.215 199 G HA3 -0.234 3.516 3.960 -0.350 0.000 0.215 199 G C 1.590 176.437 174.900 -0.087 0.000 1.174 199 G CA 0.594 45.681 45.100 -0.022 0.000 0.780 199 G HN 0.117 nan 8.290 nan 0.000 0.537 200 I N 0.358 120.850 120.570 -0.130 0.000 2.091 200 I HA -0.242 3.718 4.170 -0.350 0.000 0.239 200 I C 2.803 178.753 176.117 -0.279 0.000 1.061 200 I CA 1.675 62.776 61.300 -0.331 0.000 1.317 200 I CB -0.254 37.528 38.000 -0.363 0.000 1.031 200 I HN 0.130 nan 8.210 nan 0.000 0.401 201 K N 0.655 121.028 120.400 -0.045 0.000 2.044 201 K HA -0.254 3.855 4.320 -0.350 0.000 0.210 201 K C 2.034 178.646 176.600 0.019 0.000 1.049 201 K CA 1.968 58.302 56.287 0.079 0.000 0.927 201 K CB -0.081 32.475 32.500 0.092 0.000 0.713 201 K HN 0.362 nan 8.250 nan 0.000 0.443 202 E N -0.417 119.770 120.200 -0.022 0.000 2.072 202 E HA -0.177 3.963 4.350 -0.350 0.000 0.191 202 E C 1.936 178.497 176.600 -0.065 0.000 0.985 202 E CA 0.968 57.349 56.400 -0.032 0.000 0.801 202 E CB -0.079 29.640 29.700 0.031 0.000 0.750 202 E HN 0.370 nan 8.360 nan 0.000 0.452 203 A N 0.752 123.530 122.820 -0.069 0.000 1.933 203 A HA -0.140 3.970 4.320 -0.350 0.000 0.218 203 A C 1.873 179.422 177.584 -0.059 0.000 1.175 203 A CA 0.981 52.990 52.037 -0.047 0.000 0.628 203 A CB -0.833 18.037 19.000 -0.216 0.000 0.814 203 A HN 0.241 nan 8.150 nan 0.000 0.444 204 F N -0.003 119.893 119.950 -0.090 0.000 2.546 204 F HA -0.171 4.147 4.527 -0.350 0.000 0.298 204 F C 2.541 178.228 175.800 -0.189 0.000 1.120 204 F CA 0.798 58.738 58.000 -0.100 0.000 1.456 204 F CB -0.112 38.848 39.000 -0.066 0.000 1.088 204 F HN 0.337 nan 8.300 nan 0.000 0.572 205 Q N -0.597 119.067 119.800 -0.226 0.000 2.226 205 Q HA -0.171 3.959 4.340 -0.350 0.000 0.204 205 Q C 1.055 176.705 176.000 -0.583 0.000 0.975 205 Q CA 1.513 56.981 55.803 -0.558 0.000 0.866 205 Q CB -0.088 27.999 28.738 -1.085 0.000 0.915 205 Q HN 0.508 nan 8.270 nan 0.000 0.440 206 F N -1.645 118.345 119.950 0.067 0.000 2.784 206 F HA 0.322 4.640 4.527 -0.349 0.000 0.323 206 F C 0.406 176.233 175.800 0.044 0.000 1.085 206 F CA -0.628 57.394 58.000 0.037 0.000 1.196 206 F CB 1.020 40.027 39.000 0.010 0.000 1.053 206 F HN -0.166 nan 8.300 nan 0.000 0.578 207 D N 0.098 120.623 120.400 0.207 0.000 2.602 207 D HA 0.266 4.696 4.640 -0.350 0.000 0.236 207 D C 0.147 176.598 176.300 0.250 0.000 1.209 207 D CA -0.450 53.653 54.000 0.172 0.000 0.831 207 D CB 1.898 42.767 40.800 0.114 0.000 1.478 207 D HN 0.161 nan 8.370 nan 0.000 0.438 208 R N 0.809 121.416 120.500 0.178 0.000 2.362 208 R HA 0.299 4.428 4.340 -0.350 0.000 0.227 208 R C 0.344 176.784 176.300 0.233 0.000 0.905 208 R CA -0.194 56.008 56.100 0.170 0.000 1.067 208 R CB 0.727 31.066 30.300 0.066 0.000 1.078 208 R HN 0.017 nan 8.270 nan 0.000 0.516 209 K N 1.302 121.818 120.400 0.194 0.000 2.553 209 K HA 0.374 4.484 4.320 -0.350 0.000 0.250 209 K C -1.639 174.920 176.600 -0.068 0.000 0.953 209 K CA -0.575 55.763 56.287 0.084 0.000 0.800 209 K CB 1.674 34.195 32.500 0.034 0.000 1.243 209 K HN 0.022 nan 8.250 nan 0.000 0.435 210 L N 3.376 124.426 121.223 -0.289 0.000 2.354 210 L HA 0.631 4.761 4.340 -0.350 0.000 0.269 210 L C -0.647 175.958 176.870 -0.441 0.000 1.005 210 L CA -1.428 53.128 54.840 -0.474 0.000 0.819 210 L CB 2.131 43.671 42.059 -0.866 0.000 1.311 210 L HN 0.298 nan 8.230 nan 0.000 0.423 211 V N 3.342 123.096 119.914 -0.267 0.000 2.513 211 V HA 0.467 4.377 4.120 -0.350 0.000 0.299 211 V C -0.272 175.778 176.094 -0.074 0.000 1.035 211 V CA -0.556 61.666 62.300 -0.130 0.000 0.889 211 V CB 2.227 33.993 31.823 -0.096 0.000 0.988 211 V HN 0.372 nan 8.190 nan 0.000 0.440 212 I N 4.059 124.651 120.570 0.036 0.000 2.389 212 I HA 0.534 4.494 4.170 -0.350 0.000 0.288 212 I C 0.008 176.203 176.117 0.130 0.000 0.999 212 I CA -0.606 60.742 61.300 0.079 0.000 1.129 212 I CB 1.430 39.494 38.000 0.107 0.000 1.288 212 I HN 0.682 nan 8.210 nan 0.000 0.444 213 E N 4.603 124.883 120.200 0.133 0.000 2.212 213 E HA 0.321 4.461 4.350 -0.350 0.000 0.268 213 E C -0.634 176.042 176.600 0.127 0.000 0.902 213 E CA -0.894 55.593 56.400 0.145 0.000 0.779 213 E CB 2.515 32.287 29.700 0.121 0.000 1.172 213 E HN 0.453 nan 8.360 nan 0.000 0.409 214 Q N 1.750 121.589 119.800 0.065 0.000 2.271 214 Q HA 0.147 4.277 4.340 -0.350 0.000 0.273 214 Q C -0.031 176.009 176.000 0.067 0.000 1.051 214 Q CA -0.201 55.619 55.803 0.029 0.000 0.901 214 Q CB 0.519 29.241 28.738 -0.026 0.000 1.174 214 Q HN 0.719 nan 8.270 nan 0.000 0.385 215 G N 2.222 111.132 108.800 0.184 0.000 2.606 215 G HA2 0.439 4.189 3.960 -0.350 0.000 0.252 215 G HA3 0.439 4.189 3.960 -0.350 0.000 0.252 215 G C -0.565 174.340 174.900 0.008 0.000 1.206 215 G CA 0.076 45.300 45.100 0.207 0.000 0.861 215 G HN 0.751 nan 8.290 nan 0.000 0.561 216 V N -1.950 117.890 119.914 -0.124 0.000 3.206 216 V HA 0.613 4.522 4.120 -0.350 0.000 0.305 216 V C -1.176 174.832 176.094 -0.143 0.000 1.257 216 V CA -1.644 60.576 62.300 -0.132 0.000 1.057 216 V CB 2.204 33.922 31.823 -0.176 0.000 1.075 216 V HN 0.600 nan 8.190 nan 0.000 0.443 217 N N 1.857 120.520 118.700 -0.061 0.000 2.439 217 N HA 0.798 5.328 4.740 -0.350 0.000 0.249 217 N C -0.346 175.145 175.510 -0.032 0.000 1.003 217 N CA 0.166 53.198 53.050 -0.031 0.000 0.942 217 N CB 1.530 40.030 38.487 0.022 0.000 1.115 217 N HN 1.336 nan 8.380 nan 0.000 0.505 218 A N 2.074 124.861 122.820 -0.056 0.000 2.574 218 A HA 0.504 4.614 4.320 -0.350 0.000 0.297 218 A C -0.344 177.294 177.584 0.090 0.000 1.062 218 A CA -0.852 51.204 52.037 0.032 0.000 0.686 218 A CB 1.650 20.686 19.000 0.059 0.000 1.285 218 A HN 0.502 nan 8.150 nan 0.000 0.403 219 R N 0.627 121.195 120.500 0.114 0.000 2.643 219 R HA 0.273 4.403 4.340 -0.350 0.000 0.270 219 R C -0.357 176.067 176.300 0.206 0.000 1.061 219 R CA -0.099 56.072 56.100 0.118 0.000 1.107 219 R CB 0.605 30.953 30.300 0.080 0.000 0.999 219 R HN 0.749 nan 8.270 nan 0.000 0.460 220 E N 3.343 123.645 120.200 0.170 0.000 2.146 220 E HA 0.232 4.372 4.350 -0.350 0.000 0.282 220 E C -0.973 175.690 176.600 0.104 0.000 0.989 220 E CA -0.350 56.150 56.400 0.168 0.000 0.799 220 E CB 0.650 30.425 29.700 0.125 0.000 1.088 220 E HN 0.297 nan 8.360 nan 0.000 0.397 221 I N 3.646 124.287 120.570 0.119 0.000 2.582 221 I HA 0.405 4.365 4.170 -0.350 0.000 0.292 221 I C -0.303 175.917 176.117 0.171 0.000 1.066 221 I CA -0.765 60.605 61.300 0.116 0.000 1.053 221 I CB 1.740 39.801 38.000 0.102 0.000 1.241 221 I HN 0.664 nan 8.210 nan 0.000 0.421 222 E N 3.539 123.812 120.200 0.121 0.000 2.288 222 E HA 0.724 4.864 4.350 -0.350 0.000 0.268 222 E C -1.375 175.287 176.600 0.103 0.000 0.885 222 E CA -0.638 55.838 56.400 0.127 0.000 0.767 222 E CB 3.205 32.943 29.700 0.064 0.000 1.220 222 E HN 0.267 nan 8.360 nan 0.000 0.427 223 V N 1.488 121.483 119.914 0.135 0.000 2.638 223 V HA 0.650 4.559 4.120 -0.350 0.000 0.306 223 V C -0.639 175.465 176.094 0.017 0.000 1.052 223 V CA -0.942 61.386 62.300 0.048 0.000 0.885 223 V CB 1.733 33.637 31.823 0.136 0.000 0.999 223 V HN 0.796 nan 8.190 nan 0.000 0.424 224 A N 3.930 126.638 122.820 -0.187 0.000 2.301 224 A HA 0.794 4.904 4.320 -0.350 0.000 0.298 224 A C -0.391 177.195 177.584 0.005 0.000 1.185 224 A CA -0.400 51.506 52.037 -0.218 0.000 0.830 224 A CB 1.277 19.682 19.000 -0.991 0.000 1.112 224 A HN 1.295 nan 8.150 nan 0.000 0.508 225 V N 3.947 124.095 119.914 0.390 0.000 2.769 225 V HA 0.853 4.763 4.120 -0.350 0.000 0.312 225 V C -1.411 175.011 176.094 0.546 0.000 1.061 225 V CA -0.795 61.734 62.300 0.381 0.000 0.931 225 V CB 1.624 33.515 31.823 0.112 0.000 1.010 225 V HN 1.009 nan 8.190 nan 0.000 0.433 226 L N 5.836 127.278 121.223 0.365 0.000 2.438 226 L HA 1.085 5.215 4.340 -0.350 0.000 0.270 226 L C -0.121 176.731 176.870 -0.029 0.000 0.972 226 L CA 1.079 56.033 54.840 0.191 0.000 0.831 226 L CB 1.511 43.508 42.059 -0.104 0.000 1.273 226 L HN 1.427 nan 8.230 nan 0.000 0.405 227 G N 3.168 111.973 108.800 0.009 0.000 2.369 227 G HA2 0.065 3.815 3.960 -0.350 0.000 0.295 227 G HA3 0.065 3.815 3.960 -0.350 0.000 0.295 227 G C -0.917 174.056 174.900 0.121 0.000 1.298 227 G CA -0.140 44.955 45.100 -0.009 0.000 0.940 227 G HN 0.580 nan 8.290 nan 0.000 0.536 228 N N -0.853 117.901 118.700 0.091 0.000 3.048 228 N HA 0.168 4.698 4.740 -0.350 0.000 0.225 228 N C 0.937 176.489 175.510 0.070 0.000 1.103 228 N CA 0.721 53.852 53.050 0.134 0.000 1.182 228 N CB 0.179 38.699 38.487 0.053 0.000 1.553 228 N HN 0.433 nan 8.380 nan 0.000 0.584 229 D N -0.471 119.865 120.400 -0.107 0.000 2.327 229 D HA 0.062 4.492 4.640 -0.350 0.000 0.205 229 D C -0.153 175.693 176.300 -0.757 0.000 0.989 229 D CA 0.695 54.428 54.000 -0.445 0.000 0.873 229 D CB 0.324 40.713 40.800 -0.684 0.000 0.955 229 D HN 0.347 nan 8.370 nan 0.000 0.515 230 Y N 1.053 121.355 120.300 0.004 0.000 2.470 230 Y HA 0.274 4.612 4.550 -0.354 0.000 0.352 230 Y C -2.098 173.758 175.900 -0.075 0.000 0.967 230 Y CA -1.926 56.158 58.100 -0.026 0.000 1.121 230 Y CB 0.844 39.294 38.460 -0.017 0.000 1.149 230 Y HN -0.146 nan 8.280 nan 0.000 0.641 231 P HA 0.182 nan 4.420 nan 0.000 0.274 231 P C -0.377 176.852 177.300 -0.118 0.000 1.237 231 P CA -0.024 62.934 63.100 -0.236 0.000 0.793 231 P CB 1.695 32.939 31.700 -0.760 0.000 0.977 232 E N -0.316 119.862 120.200 -0.037 0.000 2.288 232 E HA 0.619 4.759 4.350 -0.350 0.000 0.268 232 E C -0.911 175.785 176.600 0.159 0.000 0.885 232 E CA -0.931 55.516 56.400 0.077 0.000 0.767 232 E CB 2.805 32.615 29.700 0.184 0.000 1.220 232 E HN 0.543 nan 8.360 nan 0.000 0.427 233 A N 1.346 124.158 122.820 -0.014 0.000 2.350 233 A HA 0.617 4.727 4.320 -0.350 0.000 0.324 233 A C 0.253 177.587 177.584 -0.415 0.000 1.118 233 A CA -0.606 51.340 52.037 -0.152 0.000 0.783 233 A CB 0.836 19.745 19.000 -0.151 0.000 1.236 233 A HN 0.600 nan 8.150 nan 0.000 0.457 234 T N -0.781 113.365 114.554 -0.679 0.000 2.788 234 T HA 0.420 4.560 4.350 -0.350 0.000 0.287 234 T C 0.036 174.433 174.700 -0.506 0.000 1.007 234 T CA -0.350 61.257 62.100 -0.823 0.000 1.005 234 T CB 0.227 68.465 68.868 -1.051 0.000 1.012 234 T HN 0.522 nan 8.240 nan 0.000 0.530 235 W N 2.060 123.184 121.300 -0.293 0.000 2.148 235 W HA 0.320 4.730 4.660 -0.416 0.000 0.347 235 W C -1.750 174.647 176.519 -0.202 0.000 1.288 235 W CA -1.793 55.432 57.345 -0.200 0.000 1.252 235 W CB 0.157 29.524 29.460 -0.155 0.000 1.156 235 W HN 0.558 nan 8.180 nan 0.000 0.580 236 P HA 0.318 nan 4.420 nan 0.000 0.276 236 P C -0.289 177.021 177.300 0.018 0.000 1.252 236 P CA -0.147 62.971 63.100 0.029 0.000 0.802 236 P CB 1.175 32.881 31.700 0.010 0.000 1.035 237 G N -0.412 108.387 108.800 -0.002 0.000 2.605 237 G HA2 0.587 4.337 3.960 -0.350 0.000 0.296 237 G HA3 0.587 4.337 3.960 -0.350 0.000 0.296 237 G C -1.712 173.192 174.900 0.007 0.000 1.304 237 G CA -0.509 44.585 45.100 -0.009 0.000 0.941 237 G HN 0.566 nan 8.290 nan 0.000 0.475 238 E N -0.345 119.855 120.200 0.001 0.000 2.366 238 E HA 0.463 4.603 4.350 -0.350 0.000 0.278 238 E C -1.234 175.368 176.600 0.002 0.000 0.923 238 E CA -0.681 55.724 56.400 0.009 0.000 0.761 238 E CB 2.900 32.605 29.700 0.008 0.000 1.231 238 E HN 0.272 nan 8.360 nan 0.000 0.443 239 V N 3.244 123.160 119.914 0.005 0.000 2.508 239 V HA 0.093 4.003 4.120 -0.350 0.000 0.281 239 V C 0.086 176.175 176.094 -0.008 0.000 1.041 239 V CA -0.378 61.920 62.300 -0.003 0.000 1.016 239 V CB 1.231 33.051 31.823 -0.006 0.000 0.984 239 V HN 0.477 nan 8.190 nan 0.000 0.478 240 V N 6.838 126.745 119.914 -0.011 0.000 2.479 240 V HA 0.269 4.179 4.120 -0.350 0.000 0.281 240 V C 0.262 176.351 176.094 -0.008 0.000 1.031 240 V CA 0.216 62.511 62.300 -0.010 0.000 1.038 240 V CB 0.485 32.300 31.823 -0.013 0.000 0.981 240 V HN 0.866 nan 8.190 nan 0.000 0.478 241 K N 3.170 123.568 120.400 -0.004 0.000 2.575 241 K HA 0.260 4.369 4.320 -0.350 0.000 0.255 241 K C -0.430 176.180 176.600 0.017 0.000 0.953 241 K CA -0.657 55.630 56.287 -0.000 0.000 0.840 241 K CB 1.821 34.302 32.500 -0.032 0.000 1.303 241 K HN 0.492 nan 8.250 nan 0.000 0.438 242 D N 0.592 121.014 120.400 0.036 0.000 2.269 242 D HA -0.023 4.407 4.640 -0.350 0.000 0.208 242 D C 0.368 176.707 176.300 0.066 0.000 0.963 242 D CA 1.079 55.105 54.000 0.044 0.000 0.864 242 D CB 0.425 41.253 40.800 0.046 0.000 0.936 242 D HN 0.122 nan 8.370 nan 0.000 0.505 243 V N -0.008 119.963 119.914 0.095 0.000 2.735 243 V HA 0.575 4.485 4.120 -0.350 0.000 0.310 243 V C 0.717 176.863 176.094 0.087 0.000 1.061 243 V CA -0.724 61.667 62.300 0.152 0.000 0.913 243 V CB 1.908 33.910 31.823 0.299 0.000 1.005 243 V HN -0.078 nan 8.190 nan 0.000 0.428 244 A N 3.699 126.572 122.820 0.089 0.000 2.147 244 A HA 0.342 4.452 4.320 -0.350 0.000 0.211 244 A C 0.951 178.498 177.584 -0.063 0.000 1.160 244 A CA -0.040 51.990 52.037 -0.011 0.000 0.781 244 A CB -0.405 18.611 19.000 0.027 0.000 0.842 244 A HN 1.049 nan 8.150 nan 0.000 0.475 258 Q N 3.404 123.191 119.800 -0.021 0.000 2.327 258 Q HA 0.643 4.773 4.340 -0.350 0.000 0.254 258 Q C -1.557 174.430 176.000 -0.023 0.000 0.952 258 Q CA -0.469 55.315 55.803 -0.032 0.000 0.884 258 Q CB 1.288 30.006 28.738 -0.033 0.000 1.224 258 Q HN 0.570 nan 8.270 nan 0.000 0.422 259 L N 2.842 124.048 121.223 -0.028 0.000 2.370 259 L HA 0.377 4.507 4.340 -0.350 0.000 0.266 259 L C -0.805 176.048 176.870 -0.029 0.000 1.002 259 L CA -0.470 54.357 54.840 -0.021 0.000 0.818 259 L CB 1.676 43.724 42.059 -0.018 0.000 1.325 259 L HN 0.621 nan 8.230 nan 0.000 0.418 260 Q N 2.852 122.637 119.800 -0.025 0.000 2.357 260 Q HA 0.687 4.817 4.340 -0.350 0.000 0.266 260 Q C -1.655 174.325 176.000 -0.033 0.000 1.021 260 Q CA 0.176 55.960 55.803 -0.032 0.000 0.784 260 Q CB 0.916 29.636 28.738 -0.030 0.000 1.243 260 Q HN 0.544 nan 8.270 nan 0.000 0.465 261 I N 6.642 127.189 120.570 -0.040 0.000 2.500 261 I HA 0.415 4.375 4.170 -0.350 0.000 0.286 261 I C -2.124 173.961 176.117 -0.054 0.000 1.063 261 I CA -2.092 59.184 61.300 -0.040 0.000 1.062 261 I CB 2.160 40.139 38.000 -0.036 0.000 1.223 261 I HN 0.584 nan 8.210 nan 0.000 0.435 262 P HA 0.236 nan 4.420 nan 0.000 0.272 262 P C -0.314 176.945 177.300 -0.069 0.000 1.230 262 P CA -0.329 62.725 63.100 -0.076 0.000 0.788 262 P CB 0.879 32.464 31.700 -0.191 0.000 0.949 263 A N 1.277 124.072 122.820 -0.042 0.000 2.406 263 A HA 0.076 4.186 4.320 -0.350 0.000 0.243 263 A C 0.421 177.970 177.584 -0.058 0.000 1.082 263 A CA -0.109 51.906 52.037 -0.038 0.000 0.786 263 A CB -0.382 18.607 19.000 -0.017 0.000 1.029 263 A HN 0.555 nan 8.150 nan 0.000 0.495 264 D N 0.845 121.217 120.400 -0.047 0.000 2.517 264 D HA 0.463 4.893 4.640 -0.350 0.000 0.220 264 D C -0.695 175.577 176.300 -0.046 0.000 1.158 264 D CA 0.463 54.432 54.000 -0.052 0.000 0.992 264 D CB -0.817 39.959 40.800 -0.039 0.000 1.058 264 D HN 0.375 nan 8.370 nan 0.000 0.516 265 L N 1.496 122.684 121.223 -0.060 0.000 2.424 265 L HA 0.341 4.471 4.340 -0.350 0.000 0.258 265 L C -0.387 176.443 176.870 -0.066 0.000 0.995 265 L CA -1.399 53.409 54.840 -0.052 0.000 0.821 265 L CB 2.025 44.055 42.059 -0.047 0.000 1.383 265 L HN 0.025 nan 8.230 nan 0.000 0.410 266 D N 0.698 121.065 120.400 -0.055 0.000 2.571 266 D HA -0.061 4.369 4.640 -0.350 0.000 0.231 266 D C 0.834 177.100 176.300 -0.056 0.000 1.133 266 D CA 0.200 54.167 54.000 -0.054 0.000 0.862 266 D CB 0.692 41.467 40.800 -0.042 0.000 1.179 266 D HN 0.604 nan 8.370 nan 0.000 0.474 267 E N 1.617 121.778 120.200 -0.065 0.000 2.097 267 E HA -0.304 3.836 4.350 -0.350 0.000 0.196 267 E C 1.220 177.830 176.600 0.016 0.000 1.000 267 E CA 1.908 58.276 56.400 -0.053 0.000 0.804 267 E CB -0.090 29.573 29.700 -0.062 0.000 0.740 267 E HN 0.583 nan 8.360 nan 0.000 0.454 268 D N -1.199 119.200 120.400 -0.002 0.000 2.178 268 D HA -0.095 4.335 4.640 -0.350 0.000 0.202 268 D C 1.807 178.097 176.300 -0.016 0.000 0.974 268 D CA 1.204 55.205 54.000 0.001 0.000 0.841 268 D CB 0.127 40.920 40.800 -0.012 0.000 0.953 268 D HN 0.170 nan 8.370 nan 0.000 0.478 269 V N 0.343 120.237 119.914 -0.033 0.000 2.427 269 V HA -0.212 3.698 4.120 -0.350 0.000 0.248 269 V C 2.406 178.459 176.094 -0.067 0.000 1.051 269 V CA 1.526 63.787 62.300 -0.066 0.000 1.048 269 V CB -0.503 31.279 31.823 -0.070 0.000 0.666 269 V HN 0.292 nan 8.190 nan 0.000 0.456 270 Q N -0.349 119.450 119.800 -0.002 0.000 2.050 270 Q HA -0.178 3.952 4.340 -0.350 0.000 0.202 270 Q C 2.363 178.418 176.000 0.092 0.000 0.980 270 Q CA 1.635 57.487 55.803 0.081 0.000 0.840 270 Q CB -0.286 28.582 28.738 0.216 0.000 0.898 270 Q HN 0.521 nan 8.270 nan 0.000 0.424 271 L N 0.172 121.472 121.223 0.128 0.000 2.042 271 L HA -0.216 3.914 4.340 -0.350 0.000 0.210 271 L C 2.493 179.327 176.870 -0.060 0.000 1.076 271 L CA 1.351 56.214 54.840 0.038 0.000 0.749 271 L CB -0.709 41.387 42.059 0.062 0.000 0.893 271 L HN 0.284 nan 8.230 nan 0.000 0.432 272 T N 0.180 114.690 114.554 -0.073 0.000 2.720 272 T HA -0.178 3.962 4.350 -0.350 0.000 0.268 272 T C 1.955 176.535 174.700 -0.199 0.000 1.037 272 T CA 1.248 63.278 62.100 -0.116 0.000 1.144 272 T CB -0.245 68.551 68.868 -0.119 0.000 0.864 272 T HN 0.195 nan 8.240 nan 0.000 0.444 273 L N 0.227 121.278 121.223 -0.288 0.000 2.056 273 L HA -0.070 4.060 4.340 -0.350 0.000 0.207 273 L C 2.916 179.605 176.870 -0.302 0.000 1.078 273 L CA 1.314 55.836 54.840 -0.529 0.000 0.749 273 L CB -0.443 41.251 42.059 -0.608 0.000 0.901 273 L HN 0.166 nan 8.230 nan 0.000 0.433 274 R N -0.143 120.242 120.500 -0.193 0.000 2.083 274 R HA -0.162 3.968 4.340 -0.350 0.000 0.237 274 R C 2.159 178.396 176.300 -0.104 0.000 1.137 274 R CA 1.603 57.605 56.100 -0.163 0.000 0.951 274 R CB -0.453 29.692 30.300 -0.258 0.000 0.851 274 R HN 0.428 nan 8.270 nan 0.000 0.434 275 N N 0.509 119.151 118.700 -0.097 0.000 2.120 275 N HA -0.126 4.404 4.740 -0.350 0.000 0.188 275 N C 1.841 177.347 175.510 -0.006 0.000 1.024 275 N CA 1.367 54.386 53.050 -0.051 0.000 0.852 275 N CB -0.103 38.355 38.487 -0.049 0.000 1.003 275 N HN 0.236 nan 8.380 nan 0.000 0.424 276 M N 0.585 120.177 119.600 -0.014 0.000 2.159 276 M HA -0.106 4.164 4.480 -0.350 0.000 0.263 276 M C 2.212 178.623 176.300 0.184 0.000 1.063 276 M CA 1.199 56.540 55.300 0.068 0.000 1.110 276 M CB -0.194 32.436 32.600 0.050 0.000 1.374 276 M HN 0.129 nan 8.290 nan 0.000 0.411 277 A N 0.531 123.492 122.820 0.235 0.000 1.902 277 A HA -0.132 3.977 4.320 -0.350 0.000 0.217 277 A C 2.063 179.747 177.584 0.166 0.000 1.181 277 A CA 1.333 53.523 52.037 0.255 0.000 0.623 277 A CB -0.880 18.262 19.000 0.236 0.000 0.818 277 A HN 0.458 nan 8.150 nan 0.000 0.443 278 L N -0.619 120.661 121.223 0.094 0.000 2.046 278 L HA -0.186 3.944 4.340 -0.350 0.000 0.208 278 L C 2.682 179.642 176.870 0.150 0.000 1.077 278 L CA 1.340 56.223 54.840 0.072 0.000 0.747 278 L CB -0.632 41.432 42.059 0.008 0.000 0.896 278 L HN 0.374 nan 8.230 nan 0.000 0.432 279 E N 0.313 120.585 120.200 0.119 0.000 2.077 279 E HA -0.205 3.935 4.350 -0.350 0.000 0.193 279 E C 2.299 178.991 176.600 0.155 0.000 0.989 279 E CA 1.432 57.907 56.400 0.125 0.000 0.800 279 E CB -0.180 29.572 29.700 0.087 0.000 0.746 279 E HN 0.476 nan 8.360 nan 0.000 0.452 280 A N 0.838 123.728 122.820 0.117 0.000 1.902 280 A HA -0.167 3.943 4.320 -0.350 0.000 0.217 280 A C 2.091 179.825 177.584 0.250 0.000 1.181 280 A CA 1.140 53.236 52.037 0.099 0.000 0.623 280 A CB -0.890 18.005 19.000 -0.175 0.000 0.818 280 A HN 0.285 nan 8.150 nan 0.000 0.443 281 F N 0.728 120.736 119.950 0.096 0.000 2.120 281 F HA -0.237 4.081 4.527 -0.347 0.000 0.300 281 F C 2.154 178.005 175.800 0.086 0.000 1.095 281 F CA 2.350 60.408 58.000 0.097 0.000 1.249 281 F CB -0.029 39.025 39.000 0.090 0.000 0.995 281 F HN 0.146 nan 8.300 nan 0.000 0.480 282 K N -0.111 120.482 120.400 0.322 0.000 2.116 282 K HA 0.018 4.128 4.320 -0.350 0.000 0.203 282 K C 2.261 178.928 176.600 0.111 0.000 1.052 282 K CA 0.891 57.297 56.287 0.200 0.000 0.952 282 K CB -0.439 32.176 32.500 0.192 0.000 0.729 282 K HN 0.298 nan 8.250 nan 0.000 0.446 283 A N 1.264 124.178 122.820 0.158 0.000 1.978 283 A HA -0.141 3.969 4.320 -0.350 0.000 0.220 283 A C 2.018 179.650 177.584 0.080 0.000 1.170 283 A CA 2.077 54.211 52.037 0.162 0.000 0.636 283 A CB -0.750 18.432 19.000 0.304 0.000 0.810 283 A HN 0.437 nan 8.150 nan 0.000 0.448 284 T N -4.307 110.276 114.554 0.049 0.000 3.134 284 T HA 0.301 4.441 4.350 -0.350 0.000 0.260 284 T C 0.144 174.780 174.700 -0.106 0.000 1.027 284 T CA 0.498 62.570 62.100 -0.046 0.000 0.913 284 T CB -0.078 68.761 68.868 -0.048 0.000 1.046 284 T HN 0.322 nan 8.240 nan 0.000 0.553 285 D N 0.725 121.063 120.400 -0.103 0.000 2.697 285 D HA -0.150 4.280 4.640 -0.350 0.000 0.235 285 D C -0.135 176.009 176.300 -0.260 0.000 1.167 285 D CA 0.009 53.928 54.000 -0.136 0.000 0.656 285 D CB -1.942 38.812 40.800 -0.077 0.000 1.025 285 D HN 0.633 nan 8.370 nan 0.000 0.419 286 C N 0.157 119.128 119.300 -0.549 0.000 2.705 286 C HA 0.577 4.827 4.460 -0.350 0.000 0.382 286 C C 1.046 175.691 174.990 -0.575 0.000 1.322 286 C CA -0.411 58.163 59.018 -0.740 0.000 2.290 286 C CB 1.126 28.034 27.740 -1.388 0.000 2.650 286 C HN 0.491 nan 8.230 nan 0.000 0.695 287 S N -0.398 115.136 115.700 -0.275 0.000 2.541 287 S HA 0.676 4.936 4.470 -0.350 0.000 0.280 287 S C 0.666 175.307 174.600 0.069 0.000 1.112 287 S CA 0.407 58.594 58.200 -0.021 0.000 0.925 287 S CB 1.670 64.843 63.200 -0.045 0.000 1.067 287 S HN 1.500 nan 8.310 nan 0.000 0.479 288 G N 1.698 110.608 108.800 0.184 0.000 4.039 288 G HA2 -0.233 3.517 3.960 -0.350 0.000 0.220 288 G HA3 -0.233 3.517 3.960 -0.350 0.000 0.220 288 G C -0.179 174.872 174.900 0.252 0.000 1.391 288 G CA 0.642 45.817 45.100 0.125 0.000 0.920 288 G HN 1.502 nan 8.290 nan 0.000 0.599 289 L N -3.606 117.800 121.223 0.305 0.000 2.775 289 L HA 0.953 5.083 4.340 -0.350 0.000 0.263 289 L C -1.060 176.050 176.870 0.400 0.000 1.017 289 L CA -1.233 53.860 54.840 0.422 0.000 0.891 289 L CB 1.952 44.100 42.059 0.149 0.000 1.482 289 L HN 0.931 nan 8.230 nan 0.000 0.410 290 V N 0.531 120.756 119.914 0.517 0.000 3.178 290 V HA 0.582 4.492 4.120 -0.350 0.000 0.302 290 V C -1.326 175.043 176.094 0.458 0.000 1.262 290 V CA -0.523 61.987 62.300 0.350 0.000 1.030 290 V CB 2.894 34.888 31.823 0.286 0.000 1.074 290 V HN 0.922 nan 8.190 nan 0.000 0.438 291 R N 2.752 123.449 120.500 0.329 0.000 2.338 291 R HA 0.804 4.934 4.340 -0.350 0.000 0.317 291 R C -0.530 175.849 176.300 0.132 0.000 0.968 291 R CA -0.123 56.165 56.100 0.313 0.000 0.849 291 R CB 1.533 32.028 30.300 0.326 0.000 1.128 291 R HN 0.904 nan 8.270 nan 0.000 0.448 292 A N 4.070 126.929 122.820 0.065 0.000 2.276 292 A HA 0.351 4.461 4.320 -0.350 0.000 0.316 292 A C -1.185 176.200 177.584 -0.331 0.000 1.229 292 A CA -0.698 51.227 52.037 -0.187 0.000 0.851 292 A CB 0.873 19.764 19.000 -0.182 0.000 1.165 292 A HN 0.688 nan 8.150 nan 0.000 0.513 293 D N 1.873 121.966 120.400 -0.512 0.000 2.425 293 D HA 0.598 5.028 4.640 -0.350 0.000 0.240 293 D C -0.909 175.013 176.300 -0.630 0.000 1.080 293 D CA 0.371 54.145 54.000 -0.376 0.000 0.836 293 D CB 0.999 41.642 40.800 -0.261 0.000 1.125 293 D HN 0.300 nan 8.370 nan 0.000 0.525 294 F N 0.863 120.694 119.950 -0.199 0.000 2.523 294 F HA 0.530 4.826 4.527 -0.384 0.000 0.329 294 F C 0.238 175.929 175.800 -0.182 0.000 1.061 294 F CA -1.042 56.841 58.000 -0.195 0.000 0.967 294 F CB 1.173 40.120 39.000 -0.088 0.000 1.218 294 F HN 0.134 nan 8.300 nan 0.000 0.480 295 F N 1.148 121.246 119.950 0.248 0.000 2.420 295 F HA 0.608 4.929 4.527 -0.343 0.000 0.342 295 F C -0.412 175.487 175.800 0.165 0.000 1.113 295 F CA -1.055 57.056 58.000 0.184 0.000 1.059 295 F CB 1.540 40.663 39.000 0.205 0.000 1.128 295 F HN -0.054 nan 8.300 nan 0.000 0.475 296 V N 2.450 122.539 119.914 0.293 0.000 2.407 296 V HA 0.253 4.163 4.120 -0.350 0.000 0.291 296 V C 0.170 176.338 176.094 0.123 0.000 1.018 296 V CA -0.887 61.496 62.300 0.138 0.000 0.842 296 V CB 1.550 33.405 31.823 0.054 0.000 0.996 296 V HN 0.879 nan 8.190 nan 0.000 0.426 297 T N 1.218 115.835 114.554 0.105 0.000 2.766 297 T HA 0.193 4.333 4.350 -0.350 0.000 0.295 297 T C 1.143 175.872 174.700 0.049 0.000 1.024 297 T CA -0.178 61.976 62.100 0.089 0.000 1.018 297 T CB 0.941 69.874 68.868 0.109 0.000 1.002 297 T HN 0.624 nan 8.240 nan 0.000 0.532 298 E N 0.856 121.083 120.200 0.044 0.000 2.171 298 E HA -0.095 4.045 4.350 -0.350 0.000 0.197 298 E C 1.098 177.710 176.600 0.019 0.000 0.997 298 E CA 1.480 57.897 56.400 0.029 0.000 0.810 298 E CB -0.416 29.302 29.700 0.029 0.000 0.738 298 E HN 0.873 nan 8.360 nan 0.000 0.467 299 D N 0.015 120.429 120.400 0.022 0.000 2.706 299 D HA 0.046 4.476 4.640 -0.350 0.000 0.236 299 D C -0.461 175.837 176.300 -0.004 0.000 1.231 299 D CA -0.514 53.493 54.000 0.011 0.000 0.828 299 D CB -0.530 40.281 40.800 0.018 0.000 1.015 299 D HN -0.124 nan 8.370 nan 0.000 0.484 300 N N 0.482 119.175 118.700 -0.011 0.000 2.678 300 N HA -0.220 4.310 4.740 -0.350 0.000 0.249 300 N C -0.726 174.741 175.510 -0.072 0.000 1.119 300 N CA 0.668 53.696 53.050 -0.037 0.000 0.718 300 N CB -1.588 36.874 38.487 -0.041 0.000 1.060 300 N HN 0.611 nan 8.380 nan 0.000 0.552 301 Q N 0.108 119.863 119.800 -0.074 0.000 2.296 301 Q HA 0.437 4.567 4.340 -0.350 0.000 0.262 301 Q C 0.446 176.247 176.000 -0.330 0.000 0.981 301 Q CA 0.158 55.841 55.803 -0.200 0.000 0.905 301 Q CB 1.036 29.683 28.738 -0.151 0.000 1.186 301 Q HN 0.347 nan 8.270 nan 0.000 0.399 302 I N 2.955 123.272 120.570 -0.422 0.000 2.385 302 I HA 0.307 4.267 4.170 -0.350 0.000 0.294 302 I C -0.840 174.963 176.117 -0.522 0.000 0.988 302 I CA -0.708 60.402 61.300 -0.318 0.000 1.265 302 I CB 0.668 38.542 38.000 -0.209 0.000 1.388 302 I HN 0.545 nan 8.210 nan 0.000 0.480 303 Y N 5.722 126.154 120.300 0.220 0.000 2.386 303 Y HA 0.414 4.754 4.550 -0.350 0.000 0.334 303 Y C -0.016 176.003 175.900 0.199 0.000 1.002 303 Y CA -0.751 57.478 58.100 0.215 0.000 1.068 303 Y CB 1.981 40.602 38.460 0.267 0.000 1.203 303 Y HN 0.417 nan 8.280 nan 0.000 0.443 304 I N 3.216 123.919 120.570 0.221 0.000 2.598 304 I HA -0.058 3.902 4.170 -0.350 0.000 0.284 304 I C 0.433 176.441 176.117 -0.180 0.000 1.140 304 I CA 0.517 61.708 61.300 -0.182 0.000 1.420 304 I CB 0.755 38.457 38.000 -0.497 0.000 1.387 304 I HN 0.844 nan 8.210 nan 0.000 0.553 305 N N 6.152 124.604 118.700 -0.412 0.000 2.245 305 N HA 0.010 4.539 4.740 -0.350 0.000 0.185 305 N C -0.392 174.992 175.510 -0.210 0.000 1.036 305 N CA 0.965 53.756 53.050 -0.433 0.000 0.857 305 N CB 0.368 38.247 38.487 -1.012 0.000 1.015 305 N HN 0.767 nan 8.380 nan 0.000 0.436 306 E N -2.205 117.851 120.200 -0.240 0.000 2.439 306 E HA 0.272 4.412 4.350 -0.350 0.000 0.279 306 E C -1.402 175.163 176.600 -0.059 0.000 1.077 306 E CA -0.907 55.488 56.400 -0.009 0.000 0.849 306 E CB 0.866 30.537 29.700 -0.049 0.000 1.408 306 E HN 0.108 nan 8.360 nan 0.000 0.457 307 T N -0.404 114.232 114.554 0.137 0.000 2.929 307 T HA 0.453 4.593 4.350 -0.350 0.000 0.284 307 T C -0.194 174.531 174.700 0.041 0.000 1.014 307 T CA -0.935 61.211 62.100 0.076 0.000 1.051 307 T CB 1.080 70.057 68.868 0.182 0.000 1.028 307 T HN 0.438 nan 8.240 nan 0.000 0.485 308 N N 0.331 119.059 118.700 0.046 0.000 2.483 308 N HA 0.450 4.980 4.740 -0.350 0.000 0.267 308 N C 0.473 176.012 175.510 0.049 0.000 0.998 308 N CA -0.589 52.491 53.050 0.049 0.000 0.918 308 N CB 1.709 40.233 38.487 0.061 0.000 1.215 308 N HN 0.796 nan 8.380 nan 0.000 0.500 309 A N 3.686 126.520 122.820 0.023 0.000 2.123 309 A HA 0.145 4.255 4.320 -0.350 0.000 0.214 309 A C 0.728 178.278 177.584 -0.057 0.000 1.152 309 A CA 0.791 52.820 52.037 -0.013 0.000 0.728 309 A CB 0.048 19.032 19.000 -0.026 0.000 0.814 309 A HN 0.659 nan 8.150 nan 0.000 0.464 310 M N 1.123 120.694 119.600 -0.049 0.000 3.053 310 M HA 0.250 4.520 4.480 -0.350 0.000 0.293 310 M C -3.081 173.186 176.300 -0.055 0.000 1.470 310 M CA -1.371 53.852 55.300 -0.127 0.000 0.582 310 M CB 0.806 33.251 32.600 -0.257 0.000 1.435 310 M HN -0.014 nan 8.290 nan 0.000 0.451 311 P HA 0.218 nan 4.420 nan 0.000 0.274 311 P C 0.532 177.926 177.300 0.156 0.000 1.237 311 P CA 0.149 63.307 63.100 0.096 0.000 0.793 311 P CB 0.749 32.542 31.700 0.155 0.000 0.977 312 G N 0.461 109.364 108.800 0.172 0.000 2.257 312 G HA2 -0.016 3.734 3.960 -0.350 0.000 0.235 312 G HA3 -0.016 3.734 3.960 -0.350 0.000 0.235 312 G C -0.544 174.533 174.900 0.295 0.000 1.225 312 G CA -0.068 45.141 45.100 0.183 0.000 0.878 312 G HN 0.511 nan 8.290 nan 0.000 0.505 313 F N 1.488 121.473 119.950 0.057 0.000 2.856 313 F HA 0.211 4.525 4.527 -0.356 0.000 0.333 313 F C 1.538 177.381 175.800 0.073 0.000 1.200 313 F CA -0.011 58.048 58.000 0.099 0.000 1.128 313 F CB 0.157 39.202 39.000 0.075 0.000 1.172 313 F HN 0.675 nan 8.300 nan 0.000 0.511 314 T N -1.827 112.703 114.554 -0.039 0.000 2.701 314 T HA 0.358 4.497 4.350 -0.350 0.000 0.303 314 T C 1.675 176.004 174.700 -0.619 0.000 1.030 314 T CA 0.052 62.011 62.100 -0.236 0.000 1.010 314 T CB 1.161 69.883 68.868 -0.243 0.000 1.007 314 T HN 0.176 nan 8.240 nan 0.000 0.532 315 A N 0.250 122.524 122.820 -0.911 0.000 1.940 315 A HA 0.067 4.177 4.320 -0.350 0.000 0.219 315 A C 1.807 179.071 177.584 -0.534 0.000 1.176 315 A CA 1.165 52.496 52.037 -1.177 0.000 0.631 315 A CB -1.031 17.393 19.000 -0.960 0.000 0.814 315 A HN 0.852 nan 8.150 nan 0.000 0.446 316 F N 0.006 119.783 119.950 -0.289 0.000 2.693 316 F HA 0.177 4.489 4.527 -0.358 0.000 0.303 316 F C 0.930 176.655 175.800 -0.125 0.000 1.097 316 F CA -0.680 57.215 58.000 -0.174 0.000 1.330 316 F CB 0.138 39.072 39.000 -0.110 0.000 1.067 316 F HN -0.042 nan 8.300 nan 0.000 0.565 317 S N 0.949 116.633 115.700 -0.026 0.000 2.608 317 S HA 0.020 4.280 4.470 -0.350 0.000 0.261 317 S C 1.215 175.845 174.600 0.051 0.000 1.314 317 S CA -0.581 57.636 58.200 0.029 0.000 0.992 317 S CB 1.066 64.288 63.200 0.037 0.000 0.935 317 S HN 0.271 nan 8.310 nan 0.000 0.564 318 M N 1.408 121.058 119.600 0.084 0.000 2.117 318 M HA -0.107 4.163 4.480 -0.350 0.000 0.262 318 M C 1.674 178.022 176.300 0.080 0.000 1.065 318 M CA 1.760 57.101 55.300 0.069 0.000 1.114 318 M CB -0.787 31.859 32.600 0.076 0.000 1.361 318 M HN 0.803 nan 8.290 nan 0.000 0.408 319 Y N 0.453 120.798 120.300 0.076 0.000 2.089 319 Y HA -0.103 4.296 4.550 -0.251 0.000 0.282 319 Y C -0.920 175.073 175.900 0.154 0.000 1.139 319 Y CA 2.155 60.344 58.100 0.149 0.000 1.123 319 Y CB -1.651 36.978 38.460 0.282 0.000 0.980 319 Y HN 0.234 nan 8.280 nan 0.000 0.493 320 P HA -0.164 nan 4.420 nan 0.000 0.217 320 P C 1.222 178.558 177.300 0.060 0.000 1.150 320 P CA 1.891 65.064 63.100 0.122 0.000 0.832 320 P CB -0.013 31.578 31.700 -0.181 0.000 0.787 321 K N -0.489 119.912 120.400 0.001 0.000 2.147 321 K HA -0.040 4.070 4.320 -0.350 0.000 0.205 321 K C 2.063 178.641 176.600 -0.036 0.000 1.049 321 K CA 1.044 57.329 56.287 -0.003 0.000 0.936 321 K CB -0.943 31.556 32.500 -0.003 0.000 0.722 321 K HN 0.264 nan 8.250 nan 0.000 0.446 322 L N -1.322 119.829 121.223 -0.121 0.000 2.083 322 L HA -0.158 3.972 4.340 -0.350 0.000 0.209 322 L C 2.235 178.899 176.870 -0.343 0.000 1.083 322 L CA 1.301 55.984 54.840 -0.261 0.000 0.752 322 L CB -0.367 41.446 42.059 -0.409 0.000 0.899 322 L HN 0.244 nan 8.230 nan 0.000 0.433 323 W N 0.064 121.290 121.300 -0.124 0.000 2.476 323 W HA -0.109 4.550 4.660 -0.000 0.000 0.281 323 W C 2.598 179.114 176.519 -0.004 0.000 1.230 323 W CA 0.637 57.941 57.345 -0.069 0.000 1.287 323 W CB 0.061 29.490 29.460 -0.053 0.000 1.108 323 W HN 0.140 nan 8.180 nan 0.000 0.567 324 E N 0.870 121.191 120.200 0.202 0.000 2.085 324 E HA -0.320 3.820 4.350 -0.350 0.000 0.194 324 E C 1.810 178.472 176.600 0.104 0.000 0.994 324 E CA 1.609 58.096 56.400 0.144 0.000 0.801 324 E CB -0.328 29.427 29.700 0.092 0.000 0.743 324 E HN 0.198 nan 8.360 nan 0.000 0.453 325 N N -0.480 118.255 118.700 0.058 0.000 2.364 325 N HA -0.138 4.392 4.740 -0.350 0.000 0.183 325 N C 1.305 176.873 175.510 0.097 0.000 1.022 325 N CA 1.094 54.174 53.050 0.051 0.000 0.883 325 N CB 0.075 38.574 38.487 0.020 0.000 0.965 325 N HN 0.149 nan 8.380 nan 0.000 0.438 326 M N -1.024 118.647 119.600 0.117 0.000 2.561 326 M HA 0.315 4.585 4.480 -0.350 0.000 0.238 326 M C 1.278 177.690 176.300 0.187 0.000 1.131 326 M CA 0.649 56.049 55.300 0.167 0.000 1.046 326 M CB -0.758 31.966 32.600 0.206 0.000 1.532 326 M HN 0.290 nan 8.290 nan 0.000 0.497 327 G N 1.414 110.312 108.800 0.164 0.000 2.141 327 G HA2 -0.202 3.547 3.960 -0.350 0.000 0.231 327 G HA3 -0.202 3.547 3.960 -0.350 0.000 0.231 327 G C -0.241 174.744 174.900 0.142 0.000 0.984 327 G CA -0.163 45.016 45.100 0.132 0.000 0.660 327 G HN 0.406 nan 8.290 nan 0.000 0.525 328 L N 2.918 124.262 121.223 0.202 0.000 2.264 328 L HA 0.725 4.855 4.340 -0.350 0.000 0.287 328 L C 0.980 177.950 176.870 0.166 0.000 1.039 328 L CA -0.085 54.853 54.840 0.163 0.000 0.829 328 L CB 0.991 43.148 42.059 0.163 0.000 1.211 328 L HN 0.542 nan 8.230 nan 0.000 0.427 329 S N 3.385 119.158 115.700 0.121 0.000 2.617 329 S HA 0.022 4.281 4.470 -0.350 0.000 0.259 329 S C 1.160 175.860 174.600 0.167 0.000 1.301 329 S CA 0.129 58.411 58.200 0.137 0.000 0.984 329 S CB 0.156 63.418 63.200 0.104 0.000 0.954 329 S HN 0.686 nan 8.310 nan 0.000 0.572 330 Y N 1.837 122.153 120.300 0.027 0.000 2.200 330 Y HA 0.047 4.384 4.550 -0.355 0.000 0.290 330 Y C -1.017 174.879 175.900 -0.007 0.000 1.137 330 Y CA 1.187 59.282 58.100 -0.009 0.000 1.163 330 Y CB -1.111 37.320 38.460 -0.048 0.000 0.988 330 Y HN 0.520 nan 8.280 nan 0.000 0.518 331 P HA -0.131 nan 4.420 nan 0.000 0.217 331 P C 0.839 178.110 177.300 -0.048 0.000 1.151 331 P CA 1.879 64.909 63.100 -0.116 0.000 0.828 331 P CB -0.002 31.679 31.700 -0.031 0.000 0.788 332 E N -0.646 119.557 120.200 0.005 0.000 2.072 332 E HA -0.156 3.984 4.350 -0.350 0.000 0.191 332 E C 1.888 178.483 176.600 -0.009 0.000 0.985 332 E CA 0.612 57.019 56.400 0.012 0.000 0.801 332 E CB -0.732 28.982 29.700 0.023 0.000 0.750 332 E HN 0.076 nan 8.360 nan 0.000 0.452 333 L N 1.272 122.496 121.223 0.002 0.000 2.012 333 L HA -0.203 3.927 4.340 -0.350 0.000 0.210 333 L C 2.013 178.921 176.870 0.064 0.000 1.073 333 L CA 1.674 56.523 54.840 0.016 0.000 0.748 333 L CB -0.381 41.756 42.059 0.129 0.000 0.891 333 L HN 0.124 nan 8.230 nan 0.000 0.431 334 I N -1.067 119.508 120.570 0.010 0.000 2.226 334 I HA -0.312 3.648 4.170 -0.350 0.000 0.245 334 I C 2.230 178.388 176.117 0.069 0.000 1.100 334 I CA 1.762 63.085 61.300 0.039 0.000 1.374 334 I CB -0.665 37.200 38.000 -0.225 0.000 1.057 334 I HN 0.293 nan 8.210 nan 0.000 0.413 335 T N 0.193 114.756 114.554 0.015 0.000 2.746 335 T HA -0.208 3.932 4.350 -0.350 0.000 0.267 335 T C 1.909 176.637 174.700 0.047 0.000 1.039 335 T CA 1.498 63.635 62.100 0.061 0.000 1.142 335 T CB -0.165 68.773 68.868 0.117 0.000 0.866 335 T HN 0.118 nan 8.240 nan 0.000 0.444 336 K N 1.393 121.800 120.400 0.011 0.000 2.032 336 K HA 0.024 4.134 4.320 -0.350 0.000 0.209 336 K C 2.038 178.623 176.600 -0.025 0.000 1.048 336 K CA 1.358 57.630 56.287 -0.025 0.000 0.927 336 K CB -0.874 31.571 32.500 -0.092 0.000 0.712 336 K HN 0.302 nan 8.250 nan 0.000 0.441 337 L N 0.190 121.412 121.223 -0.001 0.000 2.083 337 L HA -0.152 3.978 4.340 -0.350 0.000 0.209 337 L C 2.337 179.121 176.870 -0.144 0.000 1.083 337 L CA 1.191 56.003 54.840 -0.047 0.000 0.752 337 L CB -0.335 41.732 42.059 0.014 0.000 0.899 337 L HN 0.199 nan 8.230 nan 0.000 0.433 338 I N -0.682 119.836 120.570 -0.086 0.000 2.142 338 I HA -0.261 3.699 4.170 -0.350 0.000 0.240 338 I C 2.579 178.657 176.117 -0.064 0.000 1.078 338 I CA 1.146 62.379 61.300 -0.111 0.000 1.343 338 I CB -0.349 37.638 38.000 -0.023 0.000 1.046 338 I HN 0.261 nan 8.210 nan 0.000 0.405 339 E N 0.837 121.030 120.200 -0.012 0.000 2.051 339 E HA -0.194 3.945 4.350 -0.350 0.000 0.192 339 E C 2.373 178.957 176.600 -0.028 0.000 0.991 339 E CA 1.212 57.610 56.400 -0.002 0.000 0.799 339 E CB -0.477 29.230 29.700 0.012 0.000 0.748 339 E HN 0.504 nan 8.360 nan 0.000 0.449 340 L N 0.713 121.910 121.223 -0.043 0.000 2.012 340 L HA -0.212 3.918 4.340 -0.350 0.000 0.210 340 L C 2.625 179.446 176.870 -0.081 0.000 1.073 340 L CA 1.320 56.132 54.840 -0.046 0.000 0.748 340 L CB -0.646 41.387 42.059 -0.044 0.000 0.891 340 L HN 0.088 nan 8.230 nan 0.000 0.431 341 A N 0.042 122.780 122.820 -0.136 0.000 1.940 341 A HA -0.230 3.880 4.320 -0.350 0.000 0.219 341 A C 2.320 179.830 177.584 -0.123 0.000 1.176 341 A CA 1.797 53.717 52.037 -0.194 0.000 0.631 341 A CB -0.346 18.480 19.000 -0.289 0.000 0.814 341 A HN 0.370 nan 8.150 nan 0.000 0.446 342 K N -0.376 119.980 120.400 -0.074 0.000 2.057 342 K HA -0.119 3.991 4.320 -0.350 0.000 0.206 342 K C 1.950 178.558 176.600 0.013 0.000 1.050 342 K CA 1.430 57.708 56.287 -0.015 0.000 0.935 342 K CB -0.199 32.301 32.500 -0.000 0.000 0.715 342 K HN 0.632 nan 8.250 nan 0.000 0.439 343 E N 0.773 120.969 120.200 -0.007 0.000 2.051 343 E HA -0.210 3.930 4.350 -0.350 0.000 0.192 343 E C 2.209 178.804 176.600 -0.008 0.000 0.991 343 E CA 0.940 57.340 56.400 0.000 0.000 0.799 343 E CB -0.090 29.614 29.700 0.006 0.000 0.748 343 E HN 0.203 nan 8.360 nan 0.000 0.449 344 R N 0.496 120.979 120.500 -0.030 0.000 2.083 344 R HA -0.202 3.928 4.340 -0.350 0.000 0.237 344 R C 2.574 178.846 176.300 -0.047 0.000 1.137 344 R CA 1.706 57.775 56.100 -0.052 0.000 0.951 344 R CB -0.334 29.902 30.300 -0.106 0.000 0.851 344 R HN 0.308 nan 8.270 nan 0.000 0.434 345 H N 0.096 119.086 119.070 -0.132 0.000 2.352 345 H HA -0.178 4.167 4.556 -0.351 0.000 0.299 345 H C 1.953 177.247 175.328 -0.057 0.000 1.097 345 H CA 2.171 58.155 56.048 -0.106 0.000 1.311 345 H CB 0.108 29.803 29.762 -0.112 0.000 1.377 345 H HN 0.419 nan 8.280 nan 0.000 0.504 346 Q N 0.101 119.878 119.800 -0.039 0.000 2.079 346 Q HA -0.136 3.994 4.340 -0.350 0.000 0.200 346 Q C 1.597 177.543 176.000 -0.090 0.000 0.974 346 Q CA 1.724 57.484 55.803 -0.070 0.000 0.840 346 Q CB 0.156 28.888 28.738 -0.008 0.000 0.898 346 Q HN 0.470 nan 8.270 nan 0.000 0.430 347 D N 0.494 120.857 120.400 -0.061 0.000 2.117 347 D HA -0.142 4.288 4.640 -0.350 0.000 0.197 347 D C 1.694 177.956 176.300 -0.063 0.000 0.987 347 D CA 1.269 55.242 54.000 -0.046 0.000 0.829 347 D CB -0.035 40.750 40.800 -0.025 0.000 0.961 347 D HN 0.256 nan 8.370 nan 0.000 0.460 348 K N 0.339 120.680 120.400 -0.098 0.000 2.097 348 K HA -0.104 4.005 4.320 -0.350 0.000 0.206 348 K C 2.254 178.791 176.600 -0.105 0.000 1.049 348 K CA 0.847 57.078 56.287 -0.092 0.000 0.933 348 K CB -0.051 32.387 32.500 -0.102 0.000 0.717 348 K HN 0.210 nan 8.250 nan 0.000 0.442 349 Q N 0.723 120.413 119.800 -0.183 0.000 2.084 349 Q HA -0.177 3.953 4.340 -0.350 0.000 0.202 349 Q C 1.946 177.922 176.000 -0.041 0.000 0.978 349 Q CA 1.438 57.157 55.803 -0.141 0.000 0.844 349 Q CB -0.010 28.604 28.738 -0.207 0.000 0.898 349 Q HN 0.106 nan 8.270 nan 0.000 0.426 350 K N 0.513 120.887 120.400 -0.043 0.000 2.057 350 K HA -0.116 3.994 4.320 -0.350 0.000 0.207 350 K C 1.731 178.376 176.600 0.074 0.000 1.049 350 K CA 1.294 57.586 56.287 0.009 0.000 0.931 350 K CB -0.027 32.467 32.500 -0.010 0.000 0.714 350 K HN 0.125 nan 8.250 nan 0.000 0.440 351 N N 0.573 119.292 118.700 0.033 0.000 2.080 351 N HA -0.106 4.424 4.740 -0.350 0.000 0.189 351 N C 1.399 176.936 175.510 0.045 0.000 1.036 351 N CA 1.229 54.300 53.050 0.036 0.000 0.846 351 N CB -0.110 38.383 38.487 0.010 0.000 1.015 351 N HN 0.155 nan 8.380 nan 0.000 0.423 352 K N -0.055 120.366 120.400 0.035 0.000 2.074 352 K HA -0.197 3.913 4.320 -0.350 0.000 0.209 352 K C 2.010 178.646 176.600 0.061 0.000 1.048 352 K CA 1.147 57.455 56.287 0.034 0.000 0.926 352 K CB -0.349 32.166 32.500 0.024 0.000 0.713 352 K HN 0.230 nan 8.250 nan 0.000 0.444 353 Y N 2.110 122.394 120.300 -0.026 0.000 2.097 353 Y HA -0.292 4.047 4.550 -0.350 0.000 0.282 353 Y C 1.961 177.853 175.900 -0.014 0.000 1.152 353 Y CA 1.754 59.843 58.100 -0.020 0.000 1.136 353 Y CB 0.019 38.466 38.460 -0.022 0.000 0.975 353 Y HN -0.113 nan 8.280 nan 0.000 0.498 354 K N 0.037 120.491 120.400 0.092 0.000 2.057 354 K HA -0.122 3.987 4.320 -0.350 0.000 0.206 354 K C 2.015 178.576 176.600 -0.066 0.000 1.050 354 K CA 1.818 58.102 56.287 -0.005 0.000 0.935 354 K CB -0.268 32.276 32.500 0.072 0.000 0.715 354 K HN 0.358 nan 8.250 nan 0.000 0.439 355 I N 1.416 121.966 120.570 -0.033 0.000 2.076 355 I HA -0.316 3.644 4.170 -0.350 0.000 0.237 355 I C 1.502 177.579 176.117 -0.067 0.000 1.059 355 I CA 1.446 62.724 61.300 -0.037 0.000 1.317 355 I CB -0.332 37.658 38.000 -0.017 0.000 1.037 355 I HN 0.136 nan 8.210 nan 0.000 0.398 356 D N 0.713 121.066 120.400 -0.079 0.000 2.271 356 D HA -0.170 4.260 4.640 -0.350 0.000 0.207 356 D C 1.772 177.987 176.300 -0.143 0.000 0.983 356 D CA 1.047 54.990 54.000 -0.096 0.000 0.878 356 D CB -0.316 40.432 40.800 -0.087 0.000 0.920 356 D HN 0.309 nan 8.370 nan 0.000 0.479 357 R N -0.004 120.369 120.500 -0.211 0.000 2.363 357 R HA 0.235 4.365 4.340 -0.350 0.000 0.236 357 R C 0.172 176.396 176.300 -0.127 0.000 0.966 357 R CA 0.005 55.972 56.100 -0.221 0.000 1.100 357 R CB 0.372 30.451 30.300 -0.368 0.000 1.125 357 R HN -0.053 nan 8.270 nan 0.000 0.514 358 S N 0.000 115.647 115.700 -0.089 0.000 2.498 358 S HA 0.000 4.260 4.470 -0.350 0.000 0.327 358 S CA 0.000 58.165 58.200 -0.058 0.000 1.107 358 S CB 0.000 63.175 63.200 -0.042 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517