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 1crw_1_G DATA FIRST_RESID 1 DATA SEQUENCE SKIGINGFGR IGRLVLRAAL EMGXAQVVAV NDPFIALEYM VYMFKYDSTH DATA SEQUENCE GMFKGEVKAE DGALVVDGKK ITVFNEMKPE NIPWSKAGAE YIVESTGVFT DATA SEQUENCE TIEKASAHFK GGAKKVIISA PSADAPMFVC GVNLEKYSKD MKVVSNASCT DATA SEQUENCE TNCLAPVAKV LHENFEIVEG LMTTVHAVTA TQKTVDGPSA KDWRGGRGAA DATA SEQUENCE QNIIPSSTGA AKAVGKVIPE LDGKLTGMAF RVPTPNVSVV DLTVRLGKEC DATA SEQUENCE SYDDIKAAMK AASEGPLQGV LGYTEDDVVS CDFTGDNRSS IFDAKAGIQL DATA SEQUENCE SKTFVKVVSW YDNEFGYSQR VIDLIKHMQK VDSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.537 174.600 -0.105 0.000 1.055 1 S CA 0.000 58.112 58.200 -0.147 0.000 1.107 1 S CB 0.000 63.121 63.200 -0.132 0.000 0.593 2 K N 1.334 121.712 120.400 -0.037 0.000 3.278 2 K HA -0.167 4.151 4.320 -0.004 0.000 0.270 2 K C -0.782 175.832 176.600 0.024 0.000 0.955 2 K CA 0.512 56.807 56.287 0.014 0.000 0.723 2 K CB -1.596 30.936 32.500 0.055 0.000 1.382 2 K HN 0.494 nan 8.250 nan 0.000 0.461 3 I N 0.465 121.025 120.570 -0.016 0.000 2.519 3 I HA 0.193 4.361 4.170 -0.004 0.000 0.287 3 I C 1.241 177.326 176.117 -0.053 0.000 1.047 3 I CA -0.027 61.252 61.300 -0.035 0.000 1.381 3 I CB 1.250 39.218 38.000 -0.052 0.000 1.417 3 I HN 0.255 nan 8.210 nan 0.000 0.540 4 G N 6.363 115.058 108.800 -0.175 0.000 2.448 4 G HA2 0.761 4.719 3.960 -0.004 0.000 0.324 4 G HA3 0.761 4.719 3.960 -0.004 0.000 0.324 4 G C -0.905 173.897 174.900 -0.163 0.000 1.203 4 G CA -0.521 44.462 45.100 -0.195 0.000 0.954 4 G HN 0.468 nan 8.290 nan 0.000 0.480 5 I N 1.279 121.923 120.570 0.123 0.000 2.433 5 I HA 0.247 4.415 4.170 -0.004 0.000 0.292 5 I C -0.755 175.572 176.117 0.351 0.000 1.001 5 I CA -0.972 60.420 61.300 0.153 0.000 1.119 5 I CB 2.323 40.424 38.000 0.168 0.000 1.289 5 I HN 0.320 nan 8.210 nan 0.000 0.438 6 N N 4.514 123.393 118.700 0.298 0.000 2.444 6 N HA 0.662 5.400 4.740 -0.004 0.000 0.262 6 N C -0.418 175.277 175.510 0.308 0.000 0.974 6 N CA 0.249 53.533 53.050 0.390 0.000 0.933 6 N CB 1.394 40.157 38.487 0.460 0.000 1.137 6 N HN 0.892 nan 8.380 nan 0.000 0.498 7 G N 2.272 111.252 108.800 0.299 0.000 3.067 7 G HA2 -0.128 3.829 3.960 -0.004 0.000 0.686 7 G HA3 -0.128 3.829 3.960 -0.004 0.000 0.686 7 G C -0.936 174.180 174.900 0.361 0.000 1.119 7 G CA -0.784 44.492 45.100 0.294 0.000 0.790 7 G HN 0.437 nan 8.290 nan 0.000 0.605 8 F N 3.119 123.143 119.950 0.124 0.000 2.881 8 F HA 0.524 5.051 4.527 -0.001 0.000 0.343 8 F C 1.295 177.149 175.800 0.089 0.000 1.233 8 F CA -0.020 58.036 58.000 0.093 0.000 1.262 8 F CB 0.266 39.304 39.000 0.063 0.000 0.980 8 F HN 0.809 nan 8.300 nan 0.000 0.506 9 G N 0.387 109.254 108.800 0.111 0.000 2.553 9 G HA2 0.121 4.079 3.960 -0.004 0.000 0.278 9 G HA3 0.121 4.079 3.960 -0.004 0.000 0.278 9 G C 1.045 175.929 174.900 -0.028 0.000 1.349 9 G CA -0.408 44.720 45.100 0.047 0.000 1.037 9 G HN 0.099 nan 8.290 nan 0.000 0.508 10 R N -0.858 119.644 120.500 0.004 0.000 2.103 10 R HA -0.101 4.237 4.340 -0.004 0.000 0.242 10 R C 2.418 178.734 176.300 0.027 0.000 1.142 10 R CA 1.081 57.188 56.100 0.011 0.000 0.960 10 R CB -0.835 29.500 30.300 0.058 0.000 0.858 10 R HN 0.592 nan 8.270 nan 0.000 0.439 11 I N -0.352 120.256 120.570 0.064 0.000 2.233 11 I HA -0.116 4.052 4.170 -0.004 0.000 0.243 11 I C 2.545 178.702 176.117 0.066 0.000 1.093 11 I CA 1.321 62.682 61.300 0.102 0.000 1.380 11 I CB -0.775 37.319 38.000 0.157 0.000 1.067 11 I HN 0.216 nan 8.210 nan 0.000 0.413 12 G N 1.046 109.880 108.800 0.057 0.000 2.459 12 G HA2 -0.238 3.720 3.960 -0.004 0.000 0.217 12 G HA3 -0.238 3.720 3.960 -0.004 0.000 0.217 12 G C 1.799 176.673 174.900 -0.043 0.000 1.183 12 G CA 0.542 45.683 45.100 0.067 0.000 0.776 12 G HN 0.264 nan 8.290 nan 0.000 0.552 13 R N -0.138 120.191 120.500 -0.284 0.000 2.091 13 R HA 0.030 4.368 4.340 -0.004 0.000 0.238 13 R C 2.595 178.865 176.300 -0.050 0.000 1.136 13 R CA 1.099 56.979 56.100 -0.367 0.000 0.959 13 R CB -0.509 29.515 30.300 -0.461 0.000 0.856 13 R HN 0.351 nan 8.270 nan 0.000 0.437 14 L N 0.264 121.463 121.223 -0.040 0.000 2.395 14 L HA -0.051 4.287 4.340 -0.004 0.000 0.218 14 L C 2.217 179.053 176.870 -0.057 0.000 1.130 14 L CA 0.293 55.113 54.840 -0.033 0.000 0.826 14 L CB -0.112 41.935 42.059 -0.019 0.000 0.941 14 L HN 0.006 nan 8.230 nan 0.000 0.451 15 V N 0.030 119.931 119.914 -0.020 0.000 2.453 15 V HA -0.242 3.876 4.120 -0.004 0.000 0.247 15 V C 2.336 178.428 176.094 -0.005 0.000 1.048 15 V CA 1.259 63.538 62.300 -0.034 0.000 1.049 15 V CB -0.024 31.794 31.823 -0.008 0.000 0.672 15 V HN 0.356 nan 8.190 nan 0.000 0.457 16 L N -0.305 120.950 121.223 0.053 0.000 2.012 16 L HA -0.207 4.131 4.340 -0.004 0.000 0.210 16 L C 2.912 179.864 176.870 0.136 0.000 1.073 16 L CA 1.798 56.681 54.840 0.072 0.000 0.748 16 L CB -0.342 41.757 42.059 0.066 0.000 0.891 16 L HN 0.267 nan 8.230 nan 0.000 0.431 17 R N -0.526 120.115 120.500 0.236 0.000 2.103 17 R HA -0.205 4.133 4.340 -0.004 0.000 0.242 17 R C 2.215 178.552 176.300 0.062 0.000 1.142 17 R CA 1.481 57.696 56.100 0.191 0.000 0.960 17 R CB -0.510 29.842 30.300 0.086 0.000 0.858 17 R HN 0.458 nan 8.270 nan 0.000 0.439 18 A N 1.128 123.903 122.820 -0.074 0.000 1.930 18 A HA -0.074 4.244 4.320 -0.004 0.000 0.217 18 A C 2.376 179.923 177.584 -0.061 0.000 1.175 18 A CA 1.552 53.501 52.037 -0.146 0.000 0.627 18 A CB -0.506 18.357 19.000 -0.228 0.000 0.815 18 A HN 0.400 nan 8.150 nan 0.000 0.443 19 A N 0.052 122.852 122.820 -0.033 0.000 1.858 19 A HA -0.083 4.234 4.320 -0.004 0.000 0.216 19 A C 2.152 179.743 177.584 0.012 0.000 1.190 19 A CA 1.582 53.605 52.037 -0.023 0.000 0.617 19 A CB -0.705 18.281 19.000 -0.023 0.000 0.827 19 A HN 0.477 nan 8.150 nan 0.000 0.443 20 L N -0.824 120.433 121.223 0.058 0.000 2.083 20 L HA -0.193 4.145 4.340 -0.004 0.000 0.209 20 L C 2.538 179.476 176.870 0.113 0.000 1.083 20 L CA 1.534 56.441 54.840 0.112 0.000 0.752 20 L CB -0.636 41.556 42.059 0.221 0.000 0.899 20 L HN 0.478 nan 8.230 nan 0.000 0.433 21 E N -0.125 120.133 120.200 0.096 0.000 2.150 21 E HA -0.148 4.200 4.350 -0.004 0.000 0.193 21 E C 1.865 178.487 176.600 0.036 0.000 0.985 21 E CA 1.021 57.465 56.400 0.074 0.000 0.814 21 E CB 0.014 29.746 29.700 0.053 0.000 0.752 21 E HN 0.495 nan 8.360 nan 0.000 0.466 22 M N 0.119 119.725 119.600 0.011 0.000 2.453 22 M HA 0.169 4.647 4.480 -0.004 0.000 0.239 22 M C 0.511 176.806 176.300 -0.008 0.000 1.151 22 M CA -0.040 55.255 55.300 -0.007 0.000 0.989 22 M CB 0.876 33.456 32.600 -0.032 0.000 1.548 22 M HN 0.106 nan 8.290 nan 0.000 0.479 26 Q N 1.188 120.960 119.800 -0.046 0.000 2.341 26 Q HA 0.608 4.946 4.340 -0.004 0.000 0.268 26 Q C -1.725 174.253 176.000 -0.036 0.000 1.013 26 Q CA -0.498 55.284 55.803 -0.035 0.000 0.798 26 Q CB 1.595 30.314 28.738 -0.032 0.000 1.253 26 Q HN 0.688 nan 8.270 nan 0.000 0.457 27 V N 5.213 125.108 119.914 -0.033 0.000 2.370 27 V HA 0.164 4.282 4.120 -0.004 0.000 0.279 27 V C 0.896 176.976 176.094 -0.024 0.000 1.029 27 V CA -0.302 61.981 62.300 -0.028 0.000 0.870 27 V CB 1.235 33.036 31.823 -0.036 0.000 0.984 27 V HN 0.794 nan 8.190 nan 0.000 0.451 28 V N 1.489 121.405 119.914 0.004 0.000 3.661 28 V HA 0.778 4.896 4.120 -0.004 0.000 0.271 28 V C 0.572 176.675 176.094 0.015 0.000 1.315 28 V CA 0.640 62.945 62.300 0.009 0.000 1.072 28 V CB 0.133 31.979 31.823 0.037 0.000 0.830 28 V HN 0.903 nan 8.190 nan 0.000 0.443 29 A N -0.581 122.280 122.820 0.070 0.000 2.604 29 A HA 0.822 5.139 4.320 -0.004 0.000 0.295 29 A C -1.358 176.321 177.584 0.159 0.000 1.067 29 A CA -0.410 51.665 52.037 0.065 0.000 0.683 29 A CB 2.205 21.360 19.000 0.257 0.000 1.281 29 A HN 0.360 nan 8.150 nan 0.000 0.407 30 V N 1.443 121.364 119.914 0.012 0.000 2.709 30 V HA 0.579 4.697 4.120 -0.004 0.000 0.308 30 V C -0.639 175.469 176.094 0.023 0.000 1.062 30 V CA -0.645 61.686 62.300 0.053 0.000 0.901 30 V CB 2.232 33.955 31.823 -0.167 0.000 1.003 30 V HN 1.000 nan 8.190 nan 0.000 0.425 31 N N 2.632 121.417 118.700 0.142 0.000 2.284 31 N HA 0.532 5.270 4.740 -0.004 0.000 0.300 31 N C -1.685 173.870 175.510 0.075 0.000 1.047 31 N CA -0.457 52.634 53.050 0.069 0.000 0.821 31 N CB 1.908 40.411 38.487 0.026 0.000 1.337 31 N HN 0.776 nan 8.380 nan 0.000 0.482 32 D N 2.970 123.378 120.400 0.013 0.000 2.966 32 D HA 0.236 4.874 4.640 -0.004 0.000 0.222 32 D C -2.199 174.058 176.300 -0.073 0.000 1.292 32 D CA -1.574 52.450 54.000 0.040 0.000 0.907 32 D CB 2.616 43.486 40.800 0.117 0.000 1.621 32 D HN 0.343 nan 8.370 nan 0.000 0.557 33 P HA -0.018 nan 4.420 nan 0.000 0.219 33 P C 1.239 178.299 177.300 -0.399 0.000 1.150 33 P CA 0.794 63.621 63.100 -0.455 0.000 0.814 33 P CB 0.197 31.420 31.700 -0.795 0.000 0.787 34 F N -0.657 119.353 119.950 0.101 0.000 2.582 34 F HA 0.244 4.770 4.527 -0.002 0.000 0.290 34 F C 1.547 177.433 175.800 0.144 0.000 1.115 34 F CA -0.140 57.928 58.000 0.114 0.000 1.445 34 F CB -0.072 39.000 39.000 0.121 0.000 1.126 34 F HN -0.327 nan 8.300 nan 0.000 0.574 35 I N 1.180 121.924 120.570 0.289 0.000 2.297 35 I HA 0.353 4.521 4.170 -0.004 0.000 0.291 35 I C 0.348 176.572 176.117 0.177 0.000 1.033 35 I CA -0.876 60.584 61.300 0.267 0.000 1.253 35 I CB 0.781 38.905 38.000 0.207 0.000 1.396 35 I HN -0.068 nan 8.210 nan 0.000 0.476 36 A N 5.222 128.178 122.820 0.226 0.000 2.406 36 A HA 0.127 4.444 4.320 -0.004 0.000 0.243 36 A C 1.069 178.721 177.584 0.114 0.000 1.082 36 A CA -0.344 51.777 52.037 0.140 0.000 0.786 36 A CB 0.378 19.464 19.000 0.143 0.000 1.029 36 A HN 0.818 nan 8.150 nan 0.000 0.495 37 L N 0.691 121.936 121.223 0.038 0.000 2.013 37 L HA -0.199 4.139 4.340 -0.004 0.000 0.212 37 L C 2.472 179.386 176.870 0.074 0.000 1.073 37 L CA 2.910 57.751 54.840 0.001 0.000 0.753 37 L CB -0.651 41.391 42.059 -0.029 0.000 0.890 37 L HN 0.877 nan 8.230 nan 0.000 0.432 38 E N -1.800 118.469 120.200 0.116 0.000 2.274 38 E HA -0.269 4.079 4.350 -0.004 0.000 0.194 38 E C 2.009 178.782 176.600 0.288 0.000 0.996 38 E CA 1.044 57.539 56.400 0.158 0.000 0.840 38 E CB -0.978 28.790 29.700 0.113 0.000 0.772 38 E HN 0.628 nan 8.360 nan 0.000 0.491 39 Y N 1.534 121.918 120.300 0.141 0.000 2.420 39 Y HA 0.162 4.709 4.550 -0.006 0.000 0.292 39 Y C 2.233 178.312 175.900 0.299 0.000 1.119 39 Y CA 0.581 58.815 58.100 0.223 0.000 1.229 39 Y CB -0.175 38.392 38.460 0.180 0.000 1.026 39 Y HN -0.102 nan 8.280 nan 0.000 0.554 40 M N -1.508 118.238 119.600 0.244 0.000 2.159 40 M HA -0.205 4.273 4.480 -0.004 0.000 0.263 40 M C 2.017 178.504 176.300 0.312 0.000 1.063 40 M CA 1.425 56.849 55.300 0.207 0.000 1.110 40 M CB -0.665 31.844 32.600 -0.151 0.000 1.374 40 M HN 0.020 nan 8.290 nan 0.000 0.411 41 V N -0.290 119.768 119.914 0.240 0.000 2.255 41 V HA -0.312 3.806 4.120 -0.004 0.000 0.247 41 V C 2.188 178.468 176.094 0.311 0.000 1.051 41 V CA 2.207 64.653 62.300 0.242 0.000 1.018 41 V CB -0.938 31.003 31.823 0.197 0.000 0.641 41 V HN 0.436 nan 8.190 nan 0.000 0.445 42 Y N -0.037 120.428 120.300 0.275 0.000 2.145 42 Y HA -0.241 4.306 4.550 -0.006 0.000 0.286 42 Y C 2.509 178.594 175.900 0.308 0.000 1.145 42 Y CA 1.987 60.291 58.100 0.339 0.000 1.148 42 Y CB -0.155 38.553 38.460 0.414 0.000 0.981 42 Y HN 0.138 nan 8.280 nan 0.000 0.507 43 M N -1.370 118.309 119.600 0.130 0.000 2.229 43 M HA -0.145 4.333 4.480 -0.004 0.000 0.264 43 M C 1.909 178.189 176.300 -0.034 0.000 1.063 43 M CA 1.547 56.824 55.300 -0.039 0.000 1.114 43 M CB -0.404 32.177 32.600 -0.031 0.000 1.387 43 M HN 0.414 nan 8.290 nan 0.000 0.420 44 F N 1.171 121.108 119.950 -0.022 0.000 2.187 44 F HA -0.092 4.434 4.527 -0.001 0.000 0.295 44 F C 2.367 178.098 175.800 -0.116 0.000 1.091 44 F CA 1.460 59.410 58.000 -0.083 0.000 1.308 44 F CB -0.149 38.874 39.000 0.038 0.000 1.030 44 F HN -0.071 nan 8.300 nan 0.000 0.487 45 K N -0.712 119.594 120.400 -0.157 0.000 2.025 45 K HA -0.145 4.173 4.320 -0.004 0.000 0.207 45 K C -0.259 176.068 176.600 -0.455 0.000 1.049 45 K CA 1.156 57.251 56.287 -0.319 0.000 0.933 45 K CB -0.309 31.970 32.500 -0.369 0.000 0.714 45 K HN 0.277 nan 8.250 nan 0.000 0.438 46 Y N 0.520 120.680 120.300 -0.234 0.000 2.341 46 Y HA 0.274 4.822 4.550 -0.004 0.000 0.337 46 Y C -0.697 175.079 175.900 -0.206 0.000 1.014 46 Y CA -0.957 57.011 58.100 -0.221 0.000 1.111 46 Y CB 1.641 39.896 38.460 -0.342 0.000 1.194 46 Y HN 0.021 nan 8.280 nan 0.000 0.462 47 D N 1.272 121.695 120.400 0.038 0.000 2.763 47 D HA 0.144 4.782 4.640 -0.004 0.000 0.235 47 D C -0.118 176.180 176.300 -0.003 0.000 1.334 47 D CA -0.073 53.925 54.000 -0.004 0.000 0.950 47 D CB 1.974 42.773 40.800 -0.001 0.000 1.433 47 D HN 0.572 nan 8.370 nan 0.000 0.580 48 S N 1.482 117.170 115.700 -0.020 0.000 2.383 48 S HA -0.125 4.343 4.470 -0.004 0.000 0.229 48 S C 1.721 176.262 174.600 -0.097 0.000 1.030 48 S CA 1.436 59.612 58.200 -0.040 0.000 1.002 48 S CB 0.191 63.372 63.200 -0.032 0.000 0.829 48 S HN 0.571 nan 8.310 nan 0.000 0.467 49 T N 0.229 114.676 114.554 -0.178 0.000 2.939 49 T HA 0.063 4.411 4.350 -0.004 0.000 0.254 49 T C 1.266 175.687 174.700 -0.466 0.000 1.041 49 T CA 0.697 62.575 62.100 -0.370 0.000 1.142 49 T CB -0.143 68.381 68.868 -0.572 0.000 0.874 49 T HN 0.419 nan 8.240 nan 0.000 0.452 50 H N 0.352 119.395 119.070 -0.044 0.000 2.586 50 H HA 0.447 5.005 4.556 0.003 0.000 0.273 50 H C 1.396 176.691 175.328 -0.055 0.000 0.997 50 H CA 0.539 56.543 56.048 -0.073 0.000 1.177 50 H CB 0.123 29.883 29.762 -0.003 0.000 1.471 50 H HN 0.507 nan 8.280 nan 0.000 0.538 51 G N 1.201 110.014 108.800 0.022 0.000 2.756 51 G HA2 -0.251 3.707 3.960 -0.004 0.000 0.678 51 G HA3 -0.251 3.707 3.960 -0.004 0.000 0.678 51 G C -0.113 174.797 174.900 0.017 0.000 1.349 51 G CA -0.259 44.850 45.100 0.015 0.000 0.847 51 G HN 0.265 nan 8.290 nan 0.000 0.548 52 M N 0.341 119.948 119.600 0.013 0.000 2.248 52 M HA 0.460 4.937 4.480 -0.004 0.000 0.345 52 M C 0.561 176.835 176.300 -0.043 0.000 1.243 52 M CA -0.385 54.897 55.300 -0.031 0.000 1.090 52 M CB 0.194 32.786 32.600 -0.012 0.000 1.683 52 M HN 0.585 nan 8.290 nan 0.000 0.450 53 F N 6.044 125.856 119.950 -0.230 0.000 2.572 53 F HA 0.114 4.638 4.527 -0.005 0.000 0.370 53 F C -0.077 175.663 175.800 -0.101 0.000 1.103 53 F CA -0.001 57.880 58.000 -0.199 0.000 1.286 53 F CB 0.400 39.208 39.000 -0.320 0.000 1.105 53 F HN 0.373 nan 8.300 nan 0.000 0.583 54 K N 5.725 125.592 120.400 -0.888 0.000 2.264 54 K HA 0.606 4.924 4.320 -0.004 0.000 0.277 54 K C 0.066 176.175 176.600 -0.818 0.000 1.067 54 K CA -0.118 55.813 56.287 -0.595 0.000 0.900 54 K CB 0.666 32.945 32.500 -0.370 0.000 1.124 54 K HN 0.968 nan 8.250 nan 0.000 0.469 55 G N 1.623 110.186 108.800 -0.395 0.000 2.359 55 G HA2 -0.082 3.875 3.960 -0.004 0.000 0.314 55 G HA3 -0.082 3.875 3.960 -0.004 0.000 0.314 55 G C -1.653 173.333 174.900 0.143 0.000 1.364 55 G CA -0.945 44.061 45.100 -0.157 0.000 0.978 55 G HN 0.442 nan 8.290 nan 0.000 0.615 56 E N -0.872 119.454 120.200 0.209 0.000 2.249 56 E HA 0.603 4.951 4.350 -0.004 0.000 0.280 56 E C -0.711 176.035 176.600 0.243 0.000 1.016 56 E CA -0.670 55.840 56.400 0.183 0.000 0.830 56 E CB 1.669 31.435 29.700 0.110 0.000 1.081 56 E HN 0.467 nan 8.360 nan 0.000 0.395 57 V N 5.223 125.255 119.914 0.196 0.000 2.482 57 V HA 0.376 4.494 4.120 -0.004 0.000 0.295 57 V C -0.607 175.552 176.094 0.108 0.000 1.026 57 V CA -0.757 61.640 62.300 0.162 0.000 0.856 57 V CB 1.354 33.309 31.823 0.219 0.000 1.001 57 V HN 0.709 nan 8.190 nan 0.000 0.424 58 K N 3.165 123.605 120.400 0.067 0.000 2.533 58 K HA 0.963 5.281 4.320 -0.004 0.000 0.272 58 K C -0.983 175.634 176.600 0.029 0.000 0.985 58 K CA -0.902 55.420 56.287 0.058 0.000 0.876 58 K CB 2.609 35.141 32.500 0.052 0.000 1.452 58 K HN 0.663 nan 8.250 nan 0.000 0.439 59 A N 0.934 123.772 122.820 0.030 0.000 2.292 59 A HA 0.458 4.776 4.320 -0.004 0.000 0.319 59 A C -1.056 176.529 177.584 0.002 0.000 1.206 59 A CA -0.414 51.627 52.037 0.005 0.000 0.835 59 A CB 0.688 19.699 19.000 0.018 0.000 1.164 59 A HN 0.779 nan 8.150 nan 0.000 0.505 60 E N 2.071 122.261 120.200 -0.015 0.000 2.274 60 E HA 0.389 4.737 4.350 -0.004 0.000 0.269 60 E C -1.248 175.338 176.600 -0.023 0.000 0.891 60 E CA -0.501 55.893 56.400 -0.011 0.000 0.784 60 E CB 0.944 30.639 29.700 -0.008 0.000 1.225 60 E HN 0.691 nan 8.360 nan 0.000 0.412 61 D N 3.533 123.923 120.400 -0.017 0.000 2.692 61 D HA -0.216 4.422 4.640 -0.004 0.000 0.233 61 D C 0.747 177.026 176.300 -0.035 0.000 1.172 61 D CA 2.093 56.080 54.000 -0.021 0.000 0.636 61 D CB -0.885 39.904 40.800 -0.019 0.000 1.028 61 D HN 0.926 nan 8.370 nan 0.000 0.419 62 G N -1.828 106.948 108.800 -0.039 0.000 2.184 62 G HA2 -0.080 3.878 3.960 -0.004 0.000 0.264 62 G HA3 -0.080 3.878 3.960 -0.004 0.000 0.264 62 G C 0.385 175.227 174.900 -0.097 0.000 0.975 62 G CA 0.367 45.432 45.100 -0.058 0.000 0.642 62 G HN 1.155 nan 8.290 nan 0.000 0.536 63 A N -0.798 121.967 122.820 -0.092 0.000 2.354 63 A HA 0.876 5.194 4.320 -0.004 0.000 0.321 63 A C -0.379 177.139 177.584 -0.111 0.000 1.125 63 A CA -0.516 51.448 52.037 -0.123 0.000 0.799 63 A CB 1.650 20.588 19.000 -0.103 0.000 1.293 63 A HN 1.437 nan 8.150 nan 0.000 0.452 64 L N 2.100 123.234 121.223 -0.148 0.000 2.264 64 L HA 0.611 4.949 4.340 -0.004 0.000 0.289 64 L C -0.920 175.874 176.870 -0.126 0.000 1.044 64 L CA -0.013 54.739 54.840 -0.147 0.000 0.807 64 L CB 1.103 43.023 42.059 -0.232 0.000 1.192 64 L HN 0.340 nan 8.230 nan 0.000 0.425 65 V N 6.293 126.159 119.914 -0.079 0.000 2.357 65 V HA 0.493 4.610 4.120 -0.004 0.000 0.284 65 V C -0.417 175.653 176.094 -0.040 0.000 1.018 65 V CA -0.602 61.666 62.300 -0.054 0.000 0.841 65 V CB 1.632 33.443 31.823 -0.021 0.000 0.991 65 V HN 0.529 nan 8.190 nan 0.000 0.437 66 V N 3.874 123.756 119.914 -0.053 0.000 2.407 66 V HA 0.438 4.555 4.120 -0.004 0.000 0.291 66 V C 0.070 176.210 176.094 0.077 0.000 1.018 66 V CA -0.619 61.674 62.300 -0.011 0.000 0.842 66 V CB 1.321 33.026 31.823 -0.197 0.000 0.996 66 V HN 0.937 nan 8.190 nan 0.000 0.426 67 D N 4.521 125.017 120.400 0.159 0.000 2.686 67 D HA -0.204 4.434 4.640 -0.004 0.000 0.235 67 D C 1.382 177.725 176.300 0.073 0.000 1.160 67 D CA 1.870 55.952 54.000 0.137 0.000 0.645 67 D CB -0.923 39.985 40.800 0.179 0.000 1.039 67 D HN 1.376 nan 8.370 nan 0.000 0.423 68 G N -0.778 108.052 108.800 0.050 0.000 2.284 68 G HA2 -0.389 3.569 3.960 -0.004 0.000 0.247 68 G HA3 -0.389 3.569 3.960 -0.004 0.000 0.247 68 G C 0.377 175.284 174.900 0.011 0.000 1.012 68 G CA 0.668 45.784 45.100 0.027 0.000 0.618 68 G HN 0.492 nan 8.290 nan 0.000 0.521 69 K N 1.145 121.549 120.400 0.007 0.000 2.339 69 K HA 0.453 4.771 4.320 -0.004 0.000 0.286 69 K C 0.344 176.921 176.600 -0.038 0.000 1.050 69 K CA -0.251 56.028 56.287 -0.014 0.000 0.956 69 K CB 1.266 33.755 32.500 -0.018 0.000 0.990 69 K HN 0.286 nan 8.250 nan 0.000 0.475 70 K N 4.105 124.480 120.400 -0.041 0.000 2.234 70 K HA 0.255 4.573 4.320 -0.004 0.000 0.282 70 K C -0.849 175.701 176.600 -0.082 0.000 1.039 70 K CA -0.338 55.913 56.287 -0.060 0.000 0.928 70 K CB 0.526 32.998 32.500 -0.047 0.000 1.039 70 K HN 0.530 nan 8.250 nan 0.000 0.470 71 I N 3.847 124.346 120.570 -0.119 0.000 2.410 71 I HA 0.112 4.280 4.170 -0.004 0.000 0.286 71 I C -0.083 175.917 176.117 -0.196 0.000 1.009 71 I CA -0.747 60.465 61.300 -0.146 0.000 1.111 71 I CB 2.042 39.935 38.000 -0.179 0.000 1.262 71 I HN 0.604 nan 8.210 nan 0.000 0.443 72 T N 5.524 119.943 114.554 -0.226 0.000 2.916 72 T HA 0.237 4.585 4.350 -0.004 0.000 0.303 72 T C 0.028 174.400 174.700 -0.547 0.000 1.025 72 T CA -0.108 61.770 62.100 -0.371 0.000 1.142 72 T CB 1.039 69.674 68.868 -0.387 0.000 0.947 72 T HN 0.184 nan 8.240 nan 0.000 0.544 73 V N 4.746 124.326 119.914 -0.557 0.000 2.417 73 V HA 0.520 4.638 4.120 -0.004 0.000 0.291 73 V C -0.512 175.249 176.094 -0.556 0.000 1.024 73 V CA -0.716 61.287 62.300 -0.494 0.000 0.861 73 V CB 0.856 32.493 31.823 -0.310 0.000 0.985 73 V HN 0.764 nan 8.190 nan 0.000 0.436 74 F N 2.660 122.508 119.950 -0.171 0.000 2.507 74 F HA 0.504 5.029 4.527 -0.004 0.000 0.327 74 F C 0.632 176.329 175.800 -0.172 0.000 1.068 74 F CA -0.721 57.164 58.000 -0.193 0.000 0.965 74 F CB 1.748 40.569 39.000 -0.297 0.000 1.192 74 F HN 0.405 nan 8.300 nan 0.000 0.476 75 N N 0.736 119.464 118.700 0.048 0.000 2.644 75 N HA 0.116 4.853 4.740 -0.004 0.000 0.313 75 N C -1.329 174.131 175.510 -0.083 0.000 1.863 75 N CA -0.292 52.736 53.050 -0.037 0.000 0.918 75 N CB 0.465 38.932 38.487 -0.033 0.000 1.320 75 N HN 0.352 nan 8.380 nan 0.000 0.490 76 E N 0.832 120.969 120.200 -0.104 0.000 2.227 76 E HA 0.095 4.443 4.350 -0.004 0.000 0.282 76 E C 0.740 177.251 176.600 -0.148 0.000 1.015 76 E CA -0.343 55.969 56.400 -0.147 0.000 0.823 76 E CB 1.718 31.290 29.700 -0.213 0.000 1.081 76 E HN 0.259 nan 8.360 nan 0.000 0.396 77 M N 2.733 122.249 119.600 -0.141 0.000 2.200 77 M HA -0.086 4.391 4.480 -0.004 0.000 0.265 77 M C 0.085 176.367 176.300 -0.030 0.000 1.066 77 M CA 1.720 56.956 55.300 -0.107 0.000 1.127 77 M CB 0.271 32.824 32.600 -0.078 0.000 1.379 77 M HN 0.130 nan 8.290 nan 0.000 0.420 78 K N -0.222 120.123 120.400 -0.091 0.000 2.206 78 K HA 0.264 4.582 4.320 -0.004 0.000 0.264 78 K C -2.129 174.305 176.600 -0.276 0.000 0.967 78 K CA -1.841 54.361 56.287 -0.140 0.000 0.844 78 K CB 1.184 33.615 32.500 -0.115 0.000 1.099 78 K HN -0.115 nan 8.250 nan 0.000 0.441 79 P HA -0.284 nan 4.420 nan 0.000 0.216 79 P C 0.981 178.057 177.300 -0.373 0.000 1.153 79 P CA 1.306 64.074 63.100 -0.553 0.000 0.858 79 P CB 0.210 31.225 31.700 -1.142 0.000 0.789 80 E N -0.790 119.217 120.200 -0.322 0.000 2.265 80 E HA -0.189 4.158 4.350 -0.004 0.000 0.196 80 E C 0.975 177.462 176.600 -0.188 0.000 0.996 80 E CA 1.198 57.476 56.400 -0.204 0.000 0.832 80 E CB -1.119 28.489 29.700 -0.153 0.000 0.756 80 E HN 0.289 nan 8.360 nan 0.000 0.491 81 N N 0.619 119.183 118.700 -0.226 0.000 2.336 81 N HA 0.162 4.900 4.740 -0.004 0.000 0.189 81 N C 0.305 175.597 175.510 -0.364 0.000 1.113 81 N CA 0.080 52.987 53.050 -0.238 0.000 0.858 81 N CB 0.406 38.775 38.487 -0.197 0.000 0.970 81 N HN 0.247 nan 8.380 nan 0.000 0.471 82 I N 2.141 122.424 120.570 -0.478 0.000 2.441 82 I HA 0.126 4.294 4.170 -0.004 0.000 0.287 82 I C -1.921 173.661 176.117 -0.891 0.000 1.049 82 I CA -1.675 59.117 61.300 -0.847 0.000 1.381 82 I CB 1.127 38.456 38.000 -1.119 0.000 1.409 82 I HN -0.277 nan 8.210 nan 0.000 0.523 83 P HA 0.076 nan 4.420 nan 0.000 0.220 83 P C 0.149 177.194 177.300 -0.425 0.000 1.806 83 P CA -0.099 62.608 63.100 -0.654 0.000 0.976 83 P CB -0.166 31.180 31.700 -0.590 0.000 1.952 84 W N 1.017 122.210 121.300 -0.178 0.000 2.321 84 W HA -0.260 4.397 4.660 -0.005 0.000 0.306 84 W C 2.473 179.025 176.519 0.056 0.000 1.217 84 W CA 1.460 58.812 57.345 0.012 0.000 1.257 84 W CB -0.965 28.507 29.460 0.021 0.000 1.145 84 W HN 0.206 nan 8.180 nan 0.000 0.509 85 S N 0.112 115.956 115.700 0.240 0.000 2.399 85 S HA -0.185 4.283 4.470 -0.004 0.000 0.231 85 S C 1.578 176.262 174.600 0.140 0.000 1.022 85 S CA 1.314 59.611 58.200 0.161 0.000 0.983 85 S CB -0.406 62.856 63.200 0.104 0.000 0.803 85 S HN 0.079 nan 8.310 nan 0.000 0.480 86 K N 2.156 122.632 120.400 0.127 0.000 2.152 86 K HA 0.168 4.486 4.320 -0.004 0.000 0.206 86 K C 1.846 178.561 176.600 0.192 0.000 1.048 86 K CA 1.281 57.651 56.287 0.139 0.000 0.933 86 K CB -0.651 31.936 32.500 0.145 0.000 0.721 86 K HN 0.564 nan 8.250 nan 0.000 0.447 87 A N -1.267 121.719 122.820 0.277 0.000 2.348 87 A HA 0.399 4.717 4.320 -0.004 0.000 0.224 87 A C 1.090 178.777 177.584 0.171 0.000 1.227 87 A CA 0.466 52.638 52.037 0.224 0.000 0.885 87 A CB -0.109 19.063 19.000 0.286 0.000 0.933 87 A HN 0.287 nan 8.150 nan 0.000 0.506 88 G N -1.142 107.758 108.800 0.167 0.000 2.160 88 G HA2 0.071 4.029 3.960 -0.004 0.000 0.251 88 G HA3 0.071 4.029 3.960 -0.004 0.000 0.251 88 G C 0.346 175.328 174.900 0.136 0.000 1.008 88 G CA 0.357 45.532 45.100 0.126 0.000 0.724 88 G HN 1.609 nan 8.290 nan 0.000 0.514 89 A N -0.540 122.402 122.820 0.203 0.000 2.320 89 A HA 0.742 5.060 4.320 -0.004 0.000 0.287 89 A C 0.924 178.540 177.584 0.054 0.000 1.181 89 A CA 0.550 52.675 52.037 0.146 0.000 0.831 89 A CB 0.469 19.644 19.000 0.293 0.000 1.102 89 A HN 0.468 nan 8.150 nan 0.000 0.513 90 E N 1.119 121.338 120.200 0.032 0.000 2.306 90 E HA 0.068 4.416 4.350 -0.004 0.000 0.201 90 E C -0.922 175.612 176.600 -0.109 0.000 0.874 90 E CA 0.486 56.896 56.400 0.016 0.000 0.972 90 E CB 0.305 30.103 29.700 0.164 0.000 0.957 90 E HN 0.759 nan 8.360 nan 0.000 0.492 91 Y N 1.525 121.724 120.300 -0.170 0.000 2.417 91 Y HA 0.245 4.792 4.550 -0.004 0.000 0.336 91 Y C -0.210 175.508 175.900 -0.304 0.000 0.961 91 Y CA -0.866 57.123 58.100 -0.184 0.000 1.215 91 Y CB 0.729 39.110 38.460 -0.133 0.000 1.120 91 Y HN -0.075 nan 8.280 nan 0.000 0.499 92 I N 4.722 125.082 120.570 -0.349 0.000 2.331 92 I HA 0.210 4.378 4.170 -0.004 0.000 0.292 92 I C -0.131 175.794 176.117 -0.321 0.000 0.998 92 I CA -1.124 59.844 61.300 -0.553 0.000 1.267 92 I CB 1.013 38.427 38.000 -0.976 0.000 1.386 92 I HN 0.174 nan 8.210 nan 0.000 0.476 93 V N 5.900 125.682 119.914 -0.220 0.000 2.389 93 V HA 0.145 4.262 4.120 -0.004 0.000 0.264 93 V C 0.485 176.541 176.094 -0.063 0.000 1.049 93 V CA -0.529 61.716 62.300 -0.091 0.000 0.932 93 V CB 0.898 32.700 31.823 -0.035 0.000 1.011 93 V HN 0.672 nan 8.190 nan 0.000 0.475 94 E N 4.304 124.491 120.200 -0.023 0.000 2.014 94 E HA 0.240 4.588 4.350 -0.004 0.000 0.275 94 E C 0.749 177.444 176.600 0.158 0.000 0.997 94 E CA -0.112 56.338 56.400 0.084 0.000 0.804 94 E CB 0.956 30.725 29.700 0.114 0.000 1.090 94 E HN 0.664 nan 8.360 nan 0.000 0.401 95 S N 1.363 117.172 115.700 0.183 0.000 2.593 95 S HA -0.023 4.445 4.470 -0.004 0.000 0.236 95 S C 1.350 176.061 174.600 0.185 0.000 0.991 95 S CA 0.242 58.550 58.200 0.179 0.000 0.963 95 S CB -0.240 63.058 63.200 0.163 0.000 0.865 95 S HN 0.470 nan 8.310 nan 0.000 0.488 96 T N -1.850 112.837 114.554 0.221 0.000 2.995 96 T HA 0.294 4.642 4.350 -0.004 0.000 0.269 96 T C 1.881 176.641 174.700 0.099 0.000 1.091 96 T CA 1.325 63.536 62.100 0.184 0.000 1.128 96 T CB -0.816 68.192 68.868 0.233 0.000 0.891 96 T HN 1.299 nan 8.240 nan 0.000 0.492 97 G N -0.175 108.679 108.800 0.089 0.000 2.199 97 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.254 97 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.254 97 G C 0.891 175.771 174.900 -0.034 0.000 0.982 97 G CA 0.319 45.442 45.100 0.039 0.000 0.632 97 G HN 0.613 nan 8.290 nan 0.000 0.529 98 V N -0.396 119.431 119.914 -0.145 0.000 2.949 98 V HA 0.351 4.469 4.120 -0.004 0.000 0.245 98 V C 0.982 176.830 176.094 -0.411 0.000 1.086 98 V CA 1.192 63.258 62.300 -0.391 0.000 1.097 98 V CB -0.174 31.210 31.823 -0.733 0.000 0.762 98 V HN 0.247 nan 8.190 nan 0.000 0.470 99 F N 1.454 121.452 119.950 0.079 0.000 2.461 99 F HA 0.299 4.824 4.527 -0.003 0.000 0.321 99 F C 1.485 177.329 175.800 0.073 0.000 1.203 99 F CA -0.263 57.776 58.000 0.064 0.000 1.238 99 F CB -0.106 38.933 39.000 0.065 0.000 1.528 99 F HN 0.065 nan 8.300 nan 0.000 0.554 100 T N -4.402 110.248 114.554 0.160 0.000 3.022 100 T HA 0.073 4.421 4.350 -0.004 0.000 0.250 100 T C 0.955 175.722 174.700 0.112 0.000 1.060 100 T CA 0.286 62.463 62.100 0.129 0.000 1.013 100 T CB -0.342 68.577 68.868 0.085 0.000 0.982 100 T HN 0.295 nan 8.240 nan 0.000 0.508 101 T N -0.165 114.454 114.554 0.108 0.000 2.847 101 T HA 0.573 4.921 4.350 -0.004 0.000 0.279 101 T C 1.436 176.198 174.700 0.102 0.000 0.984 101 T CA -0.896 61.258 62.100 0.091 0.000 0.988 101 T CB 0.860 69.773 68.868 0.076 0.000 1.040 101 T HN 0.066 nan 8.240 nan 0.000 0.528 102 I N 0.290 120.917 120.570 0.095 0.000 2.202 102 I HA -0.123 4.045 4.170 -0.004 0.000 0.242 102 I C 2.949 179.127 176.117 0.102 0.000 1.091 102 I CA 1.475 62.840 61.300 0.109 0.000 1.368 102 I CB -0.424 37.640 38.000 0.107 0.000 1.058 102 I HN 0.865 nan 8.210 nan 0.000 0.410 103 E N 1.903 122.155 120.200 0.086 0.000 2.058 103 E HA -0.281 4.066 4.350 -0.004 0.000 0.194 103 E C 2.101 178.743 176.600 0.070 0.000 0.997 103 E CA 1.688 58.134 56.400 0.076 0.000 0.801 103 E CB 0.046 29.785 29.700 0.064 0.000 0.746 103 E HN 0.453 nan 8.360 nan 0.000 0.450 104 K N -0.206 120.250 120.400 0.094 0.000 2.103 104 K HA -0.017 4.301 4.320 -0.004 0.000 0.204 104 K C 2.074 178.710 176.600 0.060 0.000 1.052 104 K CA 0.906 57.268 56.287 0.125 0.000 0.945 104 K CB -0.053 32.591 32.500 0.240 0.000 0.722 104 K HN 0.117 nan 8.250 nan 0.000 0.443 105 A N 0.688 123.555 122.820 0.079 0.000 2.119 105 A HA -0.058 4.260 4.320 -0.004 0.000 0.217 105 A C 1.941 179.440 177.584 -0.142 0.000 1.153 105 A CA 1.186 53.248 52.037 0.041 0.000 0.692 105 A CB -0.240 18.820 19.000 0.101 0.000 0.799 105 A HN 0.111 nan 8.150 nan 0.000 0.458 106 S N -0.122 115.517 115.700 -0.102 0.000 2.474 106 S HA 0.049 4.517 4.470 -0.004 0.000 0.235 106 S C 2.133 176.615 174.600 -0.196 0.000 0.997 106 S CA 0.737 58.864 58.200 -0.121 0.000 0.949 106 S CB -0.268 63.037 63.200 0.175 0.000 0.766 106 S HN 0.778 nan 8.310 nan 0.000 0.517 107 A N 1.388 124.068 122.820 -0.233 0.000 2.032 107 A HA -0.202 4.116 4.320 -0.004 0.000 0.221 107 A C 1.704 179.089 177.584 -0.332 0.000 1.165 107 A CA 1.369 53.239 52.037 -0.278 0.000 0.645 107 A CB -0.753 18.006 19.000 -0.401 0.000 0.807 107 A HN 0.532 nan 8.150 nan 0.000 0.453 108 H N -1.677 117.208 119.070 -0.308 0.000 2.491 108 H HA -0.082 4.472 4.556 -0.004 0.000 0.290 108 H C 1.452 176.691 175.328 -0.149 0.000 1.050 108 H CA 1.312 57.241 56.048 -0.198 0.000 1.309 108 H CB -0.234 29.338 29.762 -0.317 0.000 1.392 108 H HN 0.605 nan 8.280 nan 0.000 0.554 109 F N 0.967 120.981 119.950 0.108 0.000 2.407 109 F HA -0.038 4.487 4.527 -0.003 0.000 0.299 109 F C 2.312 178.140 175.800 0.046 0.000 1.097 109 F CA 0.311 58.347 58.000 0.059 0.000 1.422 109 F CB -0.160 38.852 39.000 0.020 0.000 1.067 109 F HN -0.076 nan 8.300 nan 0.000 0.539 110 K N 0.397 120.887 120.400 0.150 0.000 2.209 110 K HA -0.046 4.272 4.320 -0.004 0.000 0.204 110 K C 2.093 178.729 176.600 0.059 0.000 1.048 110 K CA 1.073 57.403 56.287 0.073 0.000 0.940 110 K CB -0.796 31.705 32.500 0.001 0.000 0.729 110 K HN 0.375 nan 8.250 nan 0.000 0.451 111 G N -1.122 107.738 108.800 0.100 0.000 3.042 111 G HA2 0.185 4.143 3.960 -0.004 0.000 0.212 111 G HA3 0.185 4.143 3.960 -0.004 0.000 0.212 111 G C 0.764 175.773 174.900 0.182 0.000 1.166 111 G CA 0.498 45.653 45.100 0.092 0.000 0.767 111 G HN 0.371 nan 8.290 nan 0.000 0.546 112 G N -1.294 107.626 108.800 0.199 0.000 2.163 112 G HA2 0.161 4.118 3.960 -0.004 0.000 0.213 112 G HA3 0.161 4.118 3.960 -0.004 0.000 0.213 112 G C 0.528 175.541 174.900 0.188 0.000 0.991 112 G CA 0.071 45.275 45.100 0.174 0.000 0.653 112 G HN 1.240 nan 8.290 nan 0.000 0.518 113 A N 0.030 122.983 122.820 0.221 0.000 2.445 113 A HA 0.641 4.958 4.320 -0.004 0.000 0.242 113 A C 1.442 179.129 177.584 0.173 0.000 1.075 113 A CA 1.003 53.092 52.037 0.087 0.000 0.777 113 A CB 0.496 19.448 19.000 -0.079 0.000 1.013 113 A HN 0.163 nan 8.150 nan 0.000 0.493 114 K N 0.689 121.077 120.400 -0.020 0.000 2.121 114 K HA 0.158 4.475 4.320 -0.004 0.000 0.203 114 K C 0.191 176.729 176.600 -0.103 0.000 1.041 114 K CA 1.142 57.366 56.287 -0.106 0.000 0.969 114 K CB -0.200 32.159 32.500 -0.235 0.000 0.799 114 K HN 0.589 nan 8.250 nan 0.000 0.456 115 K N -0.022 120.197 120.400 -0.302 0.000 2.435 115 K HA 0.456 4.774 4.320 -0.004 0.000 0.251 115 K C -1.369 175.154 176.600 -0.129 0.000 0.954 115 K CA -0.582 55.597 56.287 -0.180 0.000 0.820 115 K CB 2.696 34.886 32.500 -0.516 0.000 1.292 115 K HN -0.271 nan 8.250 nan 0.000 0.436 116 V N 3.294 123.196 119.914 -0.020 0.000 2.540 116 V HA 0.518 4.635 4.120 -0.004 0.000 0.302 116 V C -0.953 175.134 176.094 -0.011 0.000 1.035 116 V CA -0.809 61.422 62.300 -0.116 0.000 0.873 116 V CB 1.532 33.261 31.823 -0.157 0.000 0.992 116 V HN 0.545 nan 8.190 nan 0.000 0.428 117 I N 5.651 126.204 120.570 -0.028 0.000 2.390 117 I HA 0.426 4.593 4.170 -0.004 0.000 0.283 117 I C -0.206 175.938 176.117 0.044 0.000 1.016 117 I CA -0.100 61.218 61.300 0.029 0.000 1.151 117 I CB 1.365 39.368 38.000 0.005 0.000 1.293 117 I HN 0.393 nan 8.210 nan 0.000 0.458 118 I N 5.109 125.735 120.570 0.093 0.000 2.452 118 I HA 0.050 4.217 4.170 -0.004 0.000 0.287 118 I C 0.887 177.089 176.117 0.143 0.000 1.079 118 I CA 0.493 61.866 61.300 0.121 0.000 1.387 118 I CB 0.860 38.941 38.000 0.136 0.000 1.404 118 I HN 0.657 nan 8.210 nan 0.000 0.522 119 S N 5.594 121.393 115.700 0.164 0.000 3.149 119 S HA 0.765 5.232 4.470 -0.004 0.000 0.228 119 S C 0.015 174.802 174.600 0.312 0.000 1.393 119 S CA -0.364 57.991 58.200 0.258 0.000 1.224 119 S CB -0.211 63.137 63.200 0.246 0.000 1.112 119 S HN 0.743 nan 8.310 nan 0.000 0.502 120 A N 1.140 124.100 122.820 0.233 0.000 2.601 120 A HA 0.809 5.126 4.320 -0.004 0.000 0.291 120 A C -3.316 174.342 177.584 0.125 0.000 1.075 120 A CA -1.706 50.421 52.037 0.150 0.000 0.671 120 A CB 0.210 19.272 19.000 0.103 0.000 1.277 120 A HN 0.325 nan 8.150 nan 0.000 0.417 121 P HA 0.276 nan 4.420 nan 0.000 0.268 121 P C -0.295 177.041 177.300 0.061 0.000 1.208 121 P CA 0.255 63.391 63.100 0.061 0.000 0.777 121 P CB 0.791 32.509 31.700 0.031 0.000 0.875 122 S N 0.894 116.626 115.700 0.054 0.000 2.526 122 S HA 0.577 5.045 4.470 -0.004 0.000 0.293 122 S C 1.069 175.690 174.600 0.035 0.000 1.092 122 S CA -0.230 58.003 58.200 0.055 0.000 0.980 122 S CB 0.978 64.221 63.200 0.072 0.000 1.048 122 S HN 0.370 nan 8.310 nan 0.000 0.483 123 A N 2.829 125.669 122.820 0.033 0.000 1.972 123 A HA -0.021 4.296 4.320 -0.004 0.000 0.219 123 A C 1.328 178.926 177.584 0.022 0.000 1.169 123 A CA 2.082 54.132 52.037 0.022 0.000 0.635 123 A CB -0.427 18.587 19.000 0.022 0.000 0.810 123 A HN 0.923 nan 8.150 nan 0.000 0.446 124 D N -2.137 118.283 120.400 0.034 0.000 2.399 124 D HA 0.322 4.960 4.640 -0.004 0.000 0.269 124 D C 0.672 176.998 176.300 0.044 0.000 1.105 124 D CA 0.425 54.445 54.000 0.034 0.000 0.844 124 D CB -0.824 39.999 40.800 0.039 0.000 1.372 124 D HN 0.305 nan 8.370 nan 0.000 0.517 125 A N 2.456 125.314 122.820 0.064 0.000 2.488 125 A HA 0.444 4.762 4.320 -0.004 0.000 0.249 125 A C -2.076 175.543 177.584 0.059 0.000 1.083 125 A CA -0.838 51.253 52.037 0.089 0.000 0.768 125 A CB -0.286 18.786 19.000 0.120 0.000 1.017 125 A HN 0.115 nan 8.150 nan 0.000 0.496 126 P HA 0.030 nan 4.420 nan 0.000 0.262 126 P C -0.586 176.608 177.300 -0.177 0.000 1.182 126 P CA 0.698 63.748 63.100 -0.084 0.000 0.761 126 P CB 0.360 32.047 31.700 -0.022 0.000 0.795 127 M N 3.469 122.873 119.600 -0.326 0.000 2.238 127 M HA 0.393 4.871 4.480 -0.004 0.000 0.350 127 M C -0.269 175.690 176.300 -0.568 0.000 1.138 127 M CA -0.336 54.809 55.300 -0.257 0.000 1.040 127 M CB 0.742 33.277 32.600 -0.110 0.000 1.639 127 M HN 0.207 nan 8.290 nan 0.000 0.451 128 F N 1.357 121.336 119.950 0.048 0.000 2.508 128 F HA 0.629 5.154 4.527 -0.004 0.000 0.325 128 F C -0.244 175.561 175.800 0.009 0.000 1.090 128 F CA -0.896 57.118 58.000 0.024 0.000 0.945 128 F CB 1.783 40.789 39.000 0.010 0.000 1.156 128 F HN 0.132 nan 8.300 nan 0.000 0.463 129 V N 2.227 122.224 119.914 0.139 0.000 2.444 129 V HA 0.221 4.339 4.120 -0.004 0.000 0.294 129 V C -0.531 175.601 176.094 0.063 0.000 1.022 129 V CA -1.102 61.248 62.300 0.084 0.000 0.850 129 V CB 1.544 33.394 31.823 0.044 0.000 0.992 129 V HN 0.882 nan 8.190 nan 0.000 0.426 130 C N 4.566 123.881 119.300 0.025 0.000 2.590 130 C HA 0.463 4.920 4.460 -0.004 0.000 0.411 130 C C 1.687 176.671 174.990 -0.011 0.000 1.420 130 C CA 1.298 60.303 59.018 -0.021 0.000 1.643 130 C CB -0.772 26.943 27.740 -0.043 0.000 2.528 130 C HN 1.359 nan 8.230 nan 0.000 0.606 131 G N 2.397 111.183 108.800 -0.024 0.000 2.234 131 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.235 131 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.235 131 G C 0.429 175.329 174.900 0.001 0.000 0.997 131 G CA 0.381 45.475 45.100 -0.010 0.000 0.623 131 G HN 0.595 nan 8.290 nan 0.000 0.514 132 V N 0.964 120.886 119.914 0.013 0.000 2.911 132 V HA 0.243 4.361 4.120 -0.004 0.000 0.237 132 V C 1.334 177.448 176.094 0.034 0.000 1.156 132 V CA 1.751 64.063 62.300 0.020 0.000 1.180 132 V CB 0.362 32.197 31.823 0.020 0.000 0.932 132 V HN 0.731 nan 8.190 nan 0.000 0.483 133 N N -0.548 118.192 118.700 0.066 0.000 2.475 133 N HA 0.168 4.906 4.740 -0.004 0.000 0.272 133 N C 0.696 176.337 175.510 0.218 0.000 1.482 133 N CA -0.096 53.018 53.050 0.107 0.000 0.863 133 N CB -0.257 38.270 38.487 0.068 0.000 1.400 133 N HN 0.330 nan 8.380 nan 0.000 0.489 134 L N 0.669 121.948 121.223 0.093 0.000 2.191 134 L HA -0.097 4.241 4.340 -0.004 0.000 0.212 134 L C 2.268 179.159 176.870 0.035 0.000 1.103 134 L CA 1.278 56.081 54.840 -0.062 0.000 0.769 134 L CB -0.102 41.654 42.059 -0.505 0.000 0.908 134 L HN 0.284 nan 8.230 nan 0.000 0.438 135 E N 0.968 121.226 120.200 0.097 0.000 2.472 135 E HA -0.265 4.083 4.350 -0.004 0.000 0.200 135 E C 1.693 178.410 176.600 0.195 0.000 1.046 135 E CA 0.833 57.326 56.400 0.155 0.000 0.871 135 E CB -0.320 29.440 29.700 0.100 0.000 0.806 135 E HN 0.486 nan 8.360 nan 0.000 0.533 136 K N 0.294 120.855 120.400 0.268 0.000 2.418 136 K HA -0.087 4.231 4.320 -0.004 0.000 0.195 136 K C 0.020 176.837 176.600 0.362 0.000 1.035 136 K CA -0.267 56.188 56.287 0.280 0.000 1.003 136 K CB -0.138 32.521 32.500 0.265 0.000 0.793 136 K HN 0.053 nan 8.250 nan 0.000 0.494 137 Y N 2.315 122.778 120.300 0.272 0.000 2.526 137 Y HA 0.028 4.576 4.550 -0.003 0.000 0.330 137 Y C -0.346 175.604 175.900 0.084 0.000 1.156 137 Y CA -0.115 58.030 58.100 0.075 0.000 1.419 137 Y CB 0.542 38.853 38.460 -0.249 0.000 1.250 137 Y HN 0.106 nan 8.280 nan 0.000 0.540 138 S N 4.594 119.813 115.700 -0.803 0.000 2.568 138 S HA 0.327 4.795 4.470 -0.004 0.000 0.293 138 S C 0.177 174.293 174.600 -0.807 0.000 1.089 138 S CA -0.717 57.142 58.200 -0.568 0.000 0.945 138 S CB 1.761 64.818 63.200 -0.239 0.000 1.077 138 S HN 0.792 nan 8.310 nan 0.000 0.485 139 K N 0.519 120.663 120.400 -0.427 0.000 2.519 139 K HA -0.103 4.215 4.320 -0.004 0.000 0.196 139 K C 0.599 177.111 176.600 -0.147 0.000 1.041 139 K CA 1.486 57.639 56.287 -0.223 0.000 0.954 139 K CB -0.507 31.956 32.500 -0.061 0.000 0.774 139 K HN 0.756 nan 8.250 nan 0.000 0.480 140 D N 0.757 121.054 120.400 -0.170 0.000 2.348 140 D HA -0.067 4.570 4.640 -0.004 0.000 0.211 140 D C 0.406 176.660 176.300 -0.076 0.000 0.998 140 D CA 0.050 53.988 54.000 -0.103 0.000 0.873 140 D CB -0.029 40.721 40.800 -0.083 0.000 0.925 140 D HN 0.272 nan 8.370 nan 0.000 0.524 141 M N 1.378 120.921 119.600 -0.095 0.000 2.292 141 M HA 0.114 4.591 4.480 -0.004 0.000 0.342 141 M C 1.093 177.457 176.300 0.107 0.000 1.538 141 M CA 0.087 55.407 55.300 0.034 0.000 1.163 141 M CB 1.194 33.843 32.600 0.082 0.000 1.823 141 M HN -0.201 nan 8.290 nan 0.000 0.462 142 K N 1.836 122.290 120.400 0.090 0.000 2.284 142 K HA 0.173 4.491 4.320 -0.004 0.000 0.198 142 K C -0.088 176.675 176.600 0.272 0.000 1.048 142 K CA 0.627 56.980 56.287 0.109 0.000 0.987 142 K CB 0.602 33.067 32.500 -0.058 0.000 0.800 142 K HN 0.423 nan 8.250 nan 0.000 0.486 143 V N 2.824 122.890 119.914 0.254 0.000 2.443 143 V HA 0.236 4.354 4.120 -0.004 0.000 0.293 143 V C -0.288 175.943 176.094 0.228 0.000 1.021 143 V CA -0.894 61.546 62.300 0.232 0.000 0.848 143 V CB 1.577 33.531 31.823 0.218 0.000 0.998 143 V HN -0.009 nan 8.190 nan 0.000 0.424 144 V N 2.010 122.062 119.914 0.231 0.000 3.126 144 V HA 0.960 5.078 4.120 -0.004 0.000 0.314 144 V C -0.286 175.950 176.094 0.237 0.000 1.138 144 V CA -0.654 61.834 62.300 0.313 0.000 1.034 144 V CB 2.221 34.299 31.823 0.426 0.000 1.075 144 V HN 0.801 nan 8.190 nan 0.000 0.442 145 S N 0.630 116.485 115.700 0.258 0.000 2.513 145 S HA 0.432 4.900 4.470 -0.004 0.000 0.299 145 S C 0.129 174.857 174.600 0.215 0.000 1.087 145 S CA -0.510 57.803 58.200 0.189 0.000 1.012 145 S CB 1.551 64.831 63.200 0.133 0.000 1.044 145 S HN 1.012 nan 8.310 nan 0.000 0.485 146 N N 2.381 121.188 118.700 0.179 0.000 2.276 146 N HA 0.299 5.037 4.740 -0.004 0.000 0.212 146 N C 0.719 176.369 175.510 0.234 0.000 1.127 146 N CA 0.504 53.649 53.050 0.157 0.000 0.834 146 N CB -0.127 38.355 38.487 -0.008 0.000 1.014 146 N HN 0.936 nan 8.380 nan 0.000 0.491 147 A N 0.352 123.294 122.820 0.205 0.000 5.953 147 A HA -0.240 4.078 4.320 -0.004 0.000 0.267 147 A C 0.211 177.931 177.584 0.226 0.000 2.116 147 A CA 0.800 52.936 52.037 0.166 0.000 0.711 147 A CB -1.897 17.174 19.000 0.119 0.000 1.100 147 A HN 0.603 nan 8.150 nan 0.000 0.364 148 S N -2.037 113.735 115.700 0.120 0.000 2.759 148 S HA 0.555 5.022 4.470 -0.004 0.000 0.310 148 S C 1.350 175.864 174.600 -0.144 0.000 1.123 148 S CA 0.376 58.526 58.200 -0.085 0.000 0.959 148 S CB 0.957 64.117 63.200 -0.067 0.000 1.172 148 S HN 2.473 nan 8.310 nan 0.000 0.539 149 C N -0.431 118.645 119.300 -0.374 0.000 2.435 149 C HA 0.065 4.523 4.460 -0.004 0.000 0.279 149 C C 2.398 177.361 174.990 -0.044 0.000 1.321 149 C CA 1.176 60.154 59.018 -0.068 0.000 1.752 149 C CB -2.155 25.602 27.740 0.029 0.000 1.959 149 C HN 0.871 nan 8.230 nan 0.000 0.500 150 T N 1.607 116.144 114.554 -0.028 0.000 2.857 150 T HA -0.085 4.263 4.350 -0.004 0.000 0.266 150 T C 1.874 176.448 174.700 -0.209 0.000 1.048 150 T CA 2.219 64.185 62.100 -0.223 0.000 1.139 150 T CB -0.660 68.236 68.868 0.047 0.000 0.874 150 T HN 0.702 nan 8.240 nan 0.000 0.455 151 T N 2.656 117.161 114.554 -0.083 0.000 2.720 151 T HA -0.121 4.227 4.350 -0.004 0.000 0.268 151 T C 1.907 176.578 174.700 -0.049 0.000 1.037 151 T CA 0.919 62.989 62.100 -0.051 0.000 1.144 151 T CB -0.351 68.516 68.868 -0.003 0.000 0.864 151 T HN 0.386 nan 8.240 nan 0.000 0.444 152 N N 0.247 118.939 118.700 -0.014 0.000 2.381 152 N HA -0.069 4.669 4.740 -0.004 0.000 0.182 152 N C 2.035 177.502 175.510 -0.071 0.000 1.025 152 N CA 0.744 53.803 53.050 0.016 0.000 0.888 152 N CB -0.233 38.340 38.487 0.143 0.000 0.965 152 N HN 0.418 nan 8.380 nan 0.000 0.438 153 C N 0.180 119.335 119.300 -0.241 0.000 2.507 153 C HA 0.214 4.671 4.460 -0.004 0.000 0.280 153 C C 2.597 177.477 174.990 -0.184 0.000 1.345 153 C CA -0.235 58.598 59.018 -0.308 0.000 1.736 153 C CB -1.058 26.179 27.740 -0.839 0.000 2.060 153 C HN 0.351 nan 8.230 nan 0.000 0.498 154 L N 1.020 122.141 121.223 -0.171 0.000 2.044 154 L HA 0.045 4.383 4.340 -0.004 0.000 0.205 154 L C 2.905 179.749 176.870 -0.042 0.000 1.075 154 L CA 1.657 56.444 54.840 -0.089 0.000 0.747 154 L CB -0.631 41.384 42.059 -0.075 0.000 0.903 154 L HN 0.429 nan 8.230 nan 0.000 0.435 155 A N 0.485 123.283 122.820 -0.038 0.000 1.902 155 A HA -0.139 4.179 4.320 -0.004 0.000 0.217 155 A C -0.244 177.339 177.584 -0.000 0.000 1.181 155 A CA 1.574 53.602 52.037 -0.016 0.000 0.623 155 A CB -1.795 17.198 19.000 -0.012 0.000 0.818 155 A HN 0.334 nan 8.150 nan 0.000 0.443 156 P HA -0.132 nan 4.420 nan 0.000 0.215 156 P C 1.684 178.998 177.300 0.022 0.000 1.157 156 P CA 1.373 64.482 63.100 0.015 0.000 0.874 156 P CB -0.112 31.601 31.700 0.022 0.000 0.790 157 V N -0.248 119.685 119.914 0.032 0.000 2.427 157 V HA -0.237 3.881 4.120 -0.004 0.000 0.248 157 V C 2.381 178.506 176.094 0.051 0.000 1.051 157 V CA 2.212 64.544 62.300 0.053 0.000 1.048 157 V CB -1.581 30.291 31.823 0.083 0.000 0.666 157 V HN 0.088 nan 8.190 nan 0.000 0.456 158 A N -0.401 122.442 122.820 0.038 0.000 1.930 158 A HA -0.239 4.079 4.320 -0.004 0.000 0.217 158 A C 2.320 179.941 177.584 0.062 0.000 1.175 158 A CA 2.035 54.097 52.037 0.042 0.000 0.627 158 A CB -0.440 18.564 19.000 0.006 0.000 0.815 158 A HN 0.538 nan 8.150 nan 0.000 0.443 159 K N -0.141 120.285 120.400 0.044 0.000 2.026 159 K HA -0.108 4.209 4.320 -0.004 0.000 0.208 159 K C 1.804 178.424 176.600 0.034 0.000 1.048 159 K CA 1.792 58.109 56.287 0.050 0.000 0.929 159 K CB -0.304 32.211 32.500 0.025 0.000 0.713 159 K HN 0.210 nan 8.250 nan 0.000 0.439 160 V N 1.876 121.793 119.914 0.006 0.000 2.343 160 V HA -0.248 3.870 4.120 -0.004 0.000 0.247 160 V C 2.388 178.465 176.094 -0.030 0.000 1.051 160 V CA 1.594 63.870 62.300 -0.041 0.000 1.036 160 V CB -0.373 31.419 31.823 -0.053 0.000 0.654 160 V HN 0.324 nan 8.190 nan 0.000 0.451 161 L N -0.720 120.548 121.223 0.075 0.000 2.017 161 L HA -0.209 4.128 4.340 -0.004 0.000 0.208 161 L C 2.643 179.623 176.870 0.182 0.000 1.073 161 L CA 1.978 56.938 54.840 0.200 0.000 0.745 161 L CB -0.773 41.414 42.059 0.214 0.000 0.894 161 L HN 0.411 nan 8.230 nan 0.000 0.432 162 H N 0.339 119.425 119.070 0.028 0.000 2.357 162 H HA -0.144 4.410 4.556 -0.004 0.000 0.301 162 H C 2.135 177.433 175.328 -0.051 0.000 1.082 162 H CA 1.717 57.771 56.048 0.010 0.000 1.342 162 H CB 0.126 29.892 29.762 0.007 0.000 1.389 162 H HN 0.293 nan 8.280 nan 0.000 0.511 163 E N -0.384 119.733 120.200 -0.137 0.000 2.077 163 E HA -0.152 4.196 4.350 -0.004 0.000 0.193 163 E C 1.837 178.246 176.600 -0.317 0.000 0.989 163 E CA 1.155 57.415 56.400 -0.233 0.000 0.800 163 E CB 0.046 29.648 29.700 -0.163 0.000 0.746 163 E HN 0.585 nan 8.360 nan 0.000 0.452 164 N N -0.885 117.542 118.700 -0.455 0.000 2.368 164 N HA 0.012 4.749 4.740 -0.004 0.000 0.176 164 N C 0.897 175.901 175.510 -0.843 0.000 1.021 164 N CA 0.814 53.384 53.050 -0.800 0.000 0.888 164 N CB 0.367 38.020 38.487 -1.391 0.000 0.995 164 N HN 0.139 nan 8.380 nan 0.000 0.437 165 F N 0.032 119.964 119.950 -0.029 0.000 2.871 165 F HA 0.298 4.822 4.527 -0.004 0.000 0.344 165 F C -0.232 175.579 175.800 0.018 0.000 1.078 165 F CA -0.400 57.599 58.000 -0.001 0.000 1.149 165 F CB 0.823 39.836 39.000 0.021 0.000 1.087 165 F HN -0.223 nan 8.300 nan 0.000 0.557 166 E N 2.144 122.420 120.200 0.127 0.000 7.439 166 E HA -0.162 4.186 4.350 -0.004 0.000 0.300 166 E C -0.858 175.928 176.600 0.310 0.000 0.813 166 E CA -0.075 56.430 56.400 0.174 0.000 1.419 166 E CB -0.339 29.417 29.700 0.094 0.000 0.921 166 E HN 0.317 nan 8.360 nan 0.000 0.266 167 I N 5.856 126.684 120.570 0.430 0.000 2.379 167 I HA 0.011 4.179 4.170 -0.004 0.000 0.290 167 I C 1.649 177.845 176.117 0.131 0.000 1.063 167 I CA -0.409 61.009 61.300 0.197 0.000 1.351 167 I CB 1.048 39.100 38.000 0.086 0.000 1.410 167 I HN 0.386 nan 8.210 nan 0.000 0.505 168 V N 5.172 125.155 119.914 0.114 0.000 2.346 168 V HA -0.008 4.109 4.120 -0.004 0.000 0.244 168 V C 0.700 176.825 176.094 0.052 0.000 1.037 168 V CA 1.345 63.692 62.300 0.078 0.000 1.029 168 V CB -0.341 31.524 31.823 0.071 0.000 0.663 168 V HN 0.740 nan 8.190 nan 0.000 0.454 169 E N -1.840 118.399 120.200 0.065 0.000 2.335 169 E HA 0.566 4.914 4.350 -0.004 0.000 0.280 169 E C -0.661 175.983 176.600 0.073 0.000 0.918 169 E CA -0.040 56.393 56.400 0.055 0.000 0.765 169 E CB 2.226 31.961 29.700 0.058 0.000 1.218 169 E HN 0.328 nan 8.360 nan 0.000 0.425 170 G N 2.319 111.149 108.800 0.051 0.000 2.706 170 G HA2 0.651 4.609 3.960 -0.004 0.000 0.297 170 G HA3 0.651 4.609 3.960 -0.004 0.000 0.297 170 G C -1.593 173.331 174.900 0.040 0.000 1.403 170 G CA -0.501 44.633 45.100 0.057 0.000 0.954 170 G HN 0.350 nan 8.290 nan 0.000 0.500 171 L N 2.114 123.362 121.223 0.042 0.000 2.385 171 L HA 0.634 4.972 4.340 -0.004 0.000 0.273 171 L C -0.065 176.810 176.870 0.007 0.000 0.990 171 L CA -0.767 54.087 54.840 0.023 0.000 0.821 171 L CB 2.352 44.434 42.059 0.039 0.000 1.279 171 L HN 0.442 nan 8.230 nan 0.000 0.412 172 M N 2.389 121.986 119.600 -0.005 0.000 2.456 172 M HA 0.537 5.015 4.480 -0.004 0.000 0.324 172 M C -1.321 174.971 176.300 -0.014 0.000 1.124 172 M CA -0.071 55.223 55.300 -0.010 0.000 0.959 172 M CB 2.094 34.686 32.600 -0.013 0.000 1.692 172 M HN 0.514 nan 8.290 nan 0.000 0.444 173 T N 2.296 116.849 114.554 -0.001 0.000 2.824 173 T HA 0.385 4.732 4.350 -0.004 0.000 0.282 173 T C -0.599 174.125 174.700 0.040 0.000 0.993 173 T CA -0.394 61.710 62.100 0.006 0.000 0.967 173 T CB 1.554 70.461 68.868 0.065 0.000 0.960 173 T HN 0.719 nan 8.240 nan 0.000 0.441 174 T N 2.261 116.855 114.554 0.067 0.000 2.771 174 T HA 0.505 4.853 4.350 -0.004 0.000 0.281 174 T C -0.383 174.417 174.700 0.168 0.000 0.982 174 T CA -0.550 61.631 62.100 0.135 0.000 0.978 174 T CB 0.386 69.391 68.868 0.229 0.000 0.930 174 T HN 0.311 nan 8.240 nan 0.000 0.447 175 V N 7.377 127.369 119.914 0.131 0.000 2.368 175 V HA 0.313 4.431 4.120 -0.004 0.000 0.266 175 V C 0.214 176.380 176.094 0.121 0.000 1.045 175 V CA -0.647 61.747 62.300 0.157 0.000 0.899 175 V CB 0.313 32.183 31.823 0.078 0.000 1.006 175 V HN 0.829 nan 8.190 nan 0.000 0.470 176 H N 4.035 123.147 119.070 0.070 0.000 2.466 176 H HA 0.661 5.212 4.556 -0.008 0.000 0.338 176 H C 0.155 175.495 175.328 0.020 0.000 1.091 176 H CA -0.231 55.832 56.048 0.025 0.000 1.207 176 H CB 1.951 31.741 29.762 0.047 0.000 1.466 176 H HN 0.731 nan 8.280 nan 0.000 0.493 177 A N 3.830 126.687 122.820 0.061 0.000 2.475 177 A HA 0.245 4.563 4.320 -0.004 0.000 0.239 177 A C 0.574 178.282 177.584 0.207 0.000 1.087 177 A CA 0.116 52.212 52.037 0.099 0.000 0.779 177 A CB -0.223 18.781 19.000 0.006 0.000 1.036 177 A HN 0.623 nan 8.150 nan 0.000 0.506 178 V N -0.222 119.761 119.914 0.114 0.000 2.963 178 V HA 0.547 4.665 4.120 -0.004 0.000 0.306 178 V C 0.478 176.630 176.094 0.096 0.000 1.077 178 V CA 0.301 62.657 62.300 0.093 0.000 1.124 178 V CB 0.254 32.110 31.823 0.055 0.000 0.987 178 V HN 1.359 nan 8.190 nan 0.000 0.487 179 T N 0.191 114.783 114.554 0.064 0.000 2.910 179 T HA 0.755 5.102 4.350 -0.004 0.000 0.287 179 T C 0.972 175.694 174.700 0.037 0.000 1.050 179 T CA -0.323 61.810 62.100 0.056 0.000 1.011 179 T CB 1.622 70.511 68.868 0.035 0.000 1.195 179 T HN 1.372 nan 8.240 nan 0.000 0.540 180 A N 0.511 123.353 122.820 0.037 0.000 2.125 180 A HA 0.053 4.370 4.320 -0.004 0.000 0.219 180 A C 2.155 179.752 177.584 0.022 0.000 1.156 180 A CA 1.726 53.782 52.037 0.032 0.000 0.671 180 A CB -1.498 17.524 19.000 0.036 0.000 0.794 180 A HN 1.097 nan 8.150 nan 0.000 0.459 181 T N -2.718 111.845 114.554 0.015 0.000 3.129 181 T HA 0.174 4.521 4.350 -0.004 0.000 0.251 181 T C 0.783 175.490 174.700 0.011 0.000 1.117 181 T CA 0.074 62.179 62.100 0.009 0.000 1.034 181 T CB -0.074 68.794 68.868 0.001 0.000 0.968 181 T HN 0.562 nan 8.240 nan 0.000 0.526 182 Q N 0.548 120.357 119.800 0.015 0.000 2.162 182 Q HA 0.502 4.840 4.340 -0.004 0.000 0.197 182 Q C -0.462 175.548 176.000 0.018 0.000 1.013 182 Q CA -0.914 54.900 55.803 0.018 0.000 1.040 182 Q CB 0.802 29.553 28.738 0.021 0.000 1.114 182 Q HN 0.104 nan 8.270 nan 0.000 0.547 183 K N 0.560 120.971 120.400 0.017 0.000 2.371 183 K HA 0.217 4.535 4.320 -0.004 0.000 0.251 183 K C 0.581 177.189 176.600 0.013 0.000 0.934 183 K CA -0.245 56.050 56.287 0.013 0.000 0.798 183 K CB 1.740 34.245 32.500 0.008 0.000 1.204 183 K HN 0.791 nan 8.250 nan 0.000 0.427 184 T N -2.094 112.467 114.554 0.011 0.000 2.777 184 T HA -0.051 4.296 4.350 -0.004 0.000 0.266 184 T C 1.257 175.961 174.700 0.007 0.000 1.040 184 T CA 1.008 63.114 62.100 0.010 0.000 1.141 184 T CB -0.349 68.525 68.868 0.010 0.000 0.868 184 T HN 0.433 nan 8.240 nan 0.000 0.444 185 V N -1.705 118.211 119.914 0.003 0.000 3.141 185 V HA 0.593 4.711 4.120 -0.004 0.000 0.312 185 V C -1.405 174.687 176.094 -0.004 0.000 1.157 185 V CA -1.647 60.652 62.300 -0.001 0.000 1.041 185 V CB 1.562 33.382 31.823 -0.004 0.000 1.071 185 V HN -0.040 nan 8.190 nan 0.000 0.441 186 D N 1.781 122.176 120.400 -0.008 0.000 2.520 186 D HA 0.501 5.139 4.640 -0.004 0.000 0.243 186 D C 0.421 176.705 176.300 -0.025 0.000 1.160 186 D CA 1.804 55.795 54.000 -0.015 0.000 0.877 186 D CB 0.696 41.483 40.800 -0.022 0.000 1.150 186 D HN 1.178 nan 8.370 nan 0.000 0.494 187 G N 1.752 110.536 108.800 -0.028 0.000 2.682 187 G HA2 0.578 4.535 3.960 -0.004 0.000 0.303 187 G HA3 0.578 4.535 3.960 -0.004 0.000 0.303 187 G C -3.011 171.862 174.900 -0.045 0.000 1.341 187 G CA -1.031 44.047 45.100 -0.037 0.000 0.784 187 G HN 0.212 nan 8.290 nan 0.000 0.497 188 P HA 0.470 nan 4.420 nan 0.000 0.281 188 P C -0.678 176.615 177.300 -0.012 0.000 1.252 188 P CA -0.250 62.817 63.100 -0.054 0.000 0.778 188 P CB 1.715 33.386 31.700 -0.048 0.000 0.895 189 S N 1.826 117.534 115.700 0.013 0.000 2.413 189 S HA 0.465 4.933 4.470 -0.004 0.000 0.170 189 S C 1.021 175.724 174.600 0.172 0.000 1.294 189 S CA -0.049 58.195 58.200 0.074 0.000 1.201 189 S CB -0.353 62.893 63.200 0.076 0.000 1.328 189 S HN 0.375 nan 8.310 nan 0.000 0.418 190 A N 4.125 127.033 122.820 0.147 0.000 1.917 190 A HA -0.077 4.240 4.320 -0.004 0.000 0.219 190 A C 2.168 179.924 177.584 0.287 0.000 1.182 190 A CA 1.318 53.497 52.037 0.237 0.000 0.633 190 A CB -0.300 18.784 19.000 0.139 0.000 0.819 190 A HN 0.606 nan 8.150 nan 0.000 0.448 191 K N -0.683 119.808 120.400 0.152 0.000 2.155 191 K HA -0.046 4.272 4.320 -0.004 0.000 0.203 191 K C -0.258 176.369 176.600 0.045 0.000 1.052 191 K CA 0.986 57.316 56.287 0.071 0.000 0.948 191 K CB -0.113 32.407 32.500 0.034 0.000 0.728 191 K HN 0.522 nan 8.250 nan 0.000 0.448 192 D N -0.953 119.525 120.400 0.130 0.000 2.330 192 D HA 0.061 4.699 4.640 -0.004 0.000 0.249 192 D C 0.271 176.719 176.300 0.247 0.000 1.306 192 D CA -0.435 53.623 54.000 0.098 0.000 0.956 192 D CB 0.088 40.914 40.800 0.044 0.000 1.261 192 D HN -0.201 nan 8.370 nan 0.000 0.544 193 W N 2.494 123.790 121.300 -0.007 0.000 2.342 193 W HA -0.035 4.622 4.660 -0.006 0.000 0.297 193 W C 1.890 178.409 176.519 -0.000 0.000 1.213 193 W CA 0.528 57.871 57.345 -0.003 0.000 1.251 193 W CB -0.518 28.941 29.460 -0.001 0.000 1.136 193 W HN 0.435 nan 8.180 nan 0.000 0.526 194 R N -0.764 119.866 120.500 0.217 0.000 2.148 194 R HA -0.015 4.322 4.340 -0.004 0.000 0.227 194 R C 2.408 178.765 176.300 0.095 0.000 1.103 194 R CA 1.230 57.410 56.100 0.133 0.000 0.983 194 R CB -1.014 29.342 30.300 0.093 0.000 0.874 194 R HN 0.185 nan 8.270 nan 0.000 0.451 195 G N -0.031 108.823 108.800 0.089 0.000 2.598 195 G HA2 -0.113 3.845 3.960 -0.004 0.000 0.215 195 G HA3 -0.113 3.845 3.960 -0.004 0.000 0.215 195 G C 1.149 176.080 174.900 0.051 0.000 1.131 195 G CA 0.537 45.671 45.100 0.057 0.000 0.785 195 G HN 0.423 nan 8.290 nan 0.000 0.539 196 G N -0.216 108.620 108.800 0.061 0.000 3.042 196 G HA2 0.144 4.102 3.960 -0.004 0.000 0.212 196 G HA3 0.144 4.102 3.960 -0.004 0.000 0.212 196 G C 0.800 175.712 174.900 0.020 0.000 1.166 196 G CA -0.501 44.618 45.100 0.032 0.000 0.767 196 G HN 0.109 nan 8.290 nan 0.000 0.546 197 R N 0.650 121.169 120.500 0.032 0.000 2.531 197 R HA 0.315 4.653 4.340 -0.004 0.000 0.273 197 R C 0.776 177.089 176.300 0.021 0.000 1.070 197 R CA -0.647 55.467 56.100 0.023 0.000 1.112 197 R CB 0.332 30.654 30.300 0.036 0.000 1.049 197 R HN 0.070 nan 8.270 nan 0.000 0.508 198 G N 0.855 109.663 108.800 0.014 0.000 2.101 198 G HA2 0.060 4.017 3.960 -0.004 0.000 0.262 198 G HA3 0.060 4.017 3.960 -0.004 0.000 0.262 198 G C 1.017 175.929 174.900 0.019 0.000 1.041 198 G CA 0.446 45.553 45.100 0.013 0.000 1.002 198 G HN 0.693 nan 8.290 nan 0.000 0.403 199 A N 3.165 125.998 122.820 0.021 0.000 1.969 199 A HA 0.237 4.555 4.320 -0.004 0.000 0.218 199 A C 2.604 180.202 177.584 0.024 0.000 1.169 199 A CA 2.007 54.060 52.037 0.026 0.000 0.635 199 A CB -0.142 18.874 19.000 0.026 0.000 0.810 199 A HN 1.316 nan 8.150 nan 0.000 0.445 200 A N -1.265 121.565 122.820 0.017 0.000 2.178 200 A HA 0.084 4.402 4.320 -0.004 0.000 0.211 200 A C 1.870 179.460 177.584 0.011 0.000 1.157 200 A CA 0.952 52.997 52.037 0.013 0.000 0.780 200 A CB -0.209 18.797 19.000 0.009 0.000 0.828 200 A HN 0.601 nan 8.150 nan 0.000 0.476 201 Q N -0.344 119.463 119.800 0.011 0.000 2.402 201 Q HA 0.124 4.461 4.340 -0.004 0.000 0.206 201 Q C -0.477 175.529 176.000 0.010 0.000 0.919 201 Q CA 0.248 56.056 55.803 0.008 0.000 0.923 201 Q CB 0.349 29.092 28.738 0.008 0.000 1.048 201 Q HN 0.476 nan 8.270 nan 0.000 0.515 202 N N 0.038 118.749 118.700 0.018 0.000 2.225 202 N HA 0.348 5.086 4.740 -0.004 0.000 0.298 202 N C -1.182 174.346 175.510 0.031 0.000 1.076 202 N CA -0.447 52.617 53.050 0.023 0.000 0.792 202 N CB 1.921 40.428 38.487 0.033 0.000 1.498 202 N HN -0.015 nan 8.380 nan 0.000 0.474 203 I N 2.291 122.874 120.570 0.022 0.000 2.396 203 I HA 0.262 4.430 4.170 -0.004 0.000 0.289 203 I C 0.169 176.347 176.117 0.103 0.000 1.056 203 I CA 0.022 61.344 61.300 0.036 0.000 1.365 203 I CB 0.475 38.442 38.000 -0.054 0.000 1.407 203 I HN 0.256 nan 8.210 nan 0.000 0.509 204 I N 8.771 129.441 120.570 0.167 0.000 2.437 204 I HA 0.299 4.467 4.170 -0.004 0.000 0.279 204 I C -2.314 173.936 176.117 0.222 0.000 1.028 204 I CA -2.080 59.318 61.300 0.162 0.000 1.142 204 I CB 1.347 39.406 38.000 0.098 0.000 1.266 204 I HN 0.223 nan 8.210 nan 0.000 0.461 205 P HA -0.026 nan 4.420 nan 0.000 0.263 205 P C -0.351 176.921 177.300 -0.047 0.000 1.175 205 P CA 0.539 63.654 63.100 0.024 0.000 0.761 205 P CB 0.684 32.407 31.700 0.039 0.000 0.794 206 S N 1.563 117.174 115.700 -0.149 0.000 2.625 206 S HA 0.555 5.023 4.470 -0.004 0.000 0.271 206 S C -0.698 173.820 174.600 -0.137 0.000 1.161 206 S CA -0.564 57.571 58.200 -0.108 0.000 0.820 206 S CB 0.841 63.992 63.200 -0.083 0.000 1.137 206 S HN 0.237 nan 8.310 nan 0.000 0.470 207 S N 0.960 116.598 115.700 -0.103 0.000 2.669 207 S HA 0.768 5.235 4.470 -0.004 0.000 0.270 207 S C -0.479 174.070 174.600 -0.085 0.000 1.225 207 S CA -0.375 57.769 58.200 -0.094 0.000 0.991 207 S CB 1.452 64.608 63.200 -0.074 0.000 0.987 207 S HN 0.746 nan 8.310 nan 0.000 0.552 208 T N -0.406 114.107 114.554 -0.068 0.000 3.097 208 T HA 0.509 4.857 4.350 -0.004 0.000 0.332 208 T C 0.576 175.252 174.700 -0.039 0.000 1.269 208 T CA -0.226 61.846 62.100 -0.047 0.000 1.076 208 T CB 0.952 69.801 68.868 -0.031 0.000 1.209 208 T HN 0.616 nan 8.240 nan 0.000 0.474 209 G N 1.534 110.316 108.800 -0.030 0.000 2.986 209 G HA2 0.380 4.337 3.960 -0.004 0.000 0.213 209 G HA3 0.380 4.337 3.960 -0.004 0.000 0.213 209 G C 1.677 176.564 174.900 -0.022 0.000 1.156 209 G CA 0.800 45.884 45.100 -0.026 0.000 0.763 209 G HN 1.009 nan 8.290 nan 0.000 0.547 210 A N 1.654 124.462 122.820 -0.018 0.000 1.909 210 A HA -0.062 4.255 4.320 -0.004 0.000 0.221 210 A C 2.769 180.337 177.584 -0.027 0.000 1.223 210 A CA 2.837 54.861 52.037 -0.020 0.000 0.658 210 A CB -0.944 18.045 19.000 -0.018 0.000 0.831 210 A HN 0.878 nan 8.150 nan 0.000 0.462 211 A N -1.053 121.750 122.820 -0.027 0.000 1.898 211 A HA -0.101 4.217 4.320 -0.004 0.000 0.216 211 A C 2.106 179.672 177.584 -0.030 0.000 1.181 211 A CA 1.782 53.801 52.037 -0.029 0.000 0.620 211 A CB -0.401 18.583 19.000 -0.027 0.000 0.819 211 A HN 0.581 nan 8.150 nan 0.000 0.442 212 K N -0.147 120.236 120.400 -0.028 0.000 2.026 212 K HA -0.076 4.242 4.320 -0.004 0.000 0.208 212 K C 2.262 178.844 176.600 -0.029 0.000 1.048 212 K CA 1.206 57.476 56.287 -0.028 0.000 0.929 212 K CB -0.367 32.117 32.500 -0.025 0.000 0.713 212 K HN 0.418 nan 8.250 nan 0.000 0.439 213 A N 1.050 123.854 122.820 -0.026 0.000 1.978 213 A HA -0.144 4.174 4.320 -0.004 0.000 0.220 213 A C 2.310 179.875 177.584 -0.033 0.000 1.170 213 A CA 1.468 53.490 52.037 -0.026 0.000 0.636 213 A CB -0.706 18.283 19.000 -0.017 0.000 0.810 213 A HN 0.096 nan 8.150 nan 0.000 0.448 214 V N -0.156 119.737 119.914 -0.034 0.000 2.392 214 V HA -0.206 3.912 4.120 -0.004 0.000 0.249 214 V C 2.724 178.790 176.094 -0.045 0.000 1.059 214 V CA 1.859 64.136 62.300 -0.038 0.000 1.051 214 V CB -1.351 30.448 31.823 -0.039 0.000 0.658 214 V HN 0.629 nan 8.190 nan 0.000 0.455 215 G N -0.743 108.030 108.800 -0.046 0.000 2.498 215 G HA2 -0.238 3.719 3.960 -0.004 0.000 0.219 215 G HA3 -0.238 3.719 3.960 -0.004 0.000 0.219 215 G C 1.629 176.503 174.900 -0.044 0.000 1.119 215 G CA 0.708 45.779 45.100 -0.048 0.000 0.766 215 G HN 0.418 nan 8.290 nan 0.000 0.552 216 K N -0.295 120.077 120.400 -0.046 0.000 2.098 216 K HA 0.177 4.495 4.320 -0.004 0.000 0.203 216 K C 2.510 179.067 176.600 -0.072 0.000 1.051 216 K CA 0.315 56.569 56.287 -0.056 0.000 0.957 216 K CB -0.245 32.220 32.500 -0.058 0.000 0.738 216 K HN 0.147 nan 8.250 nan 0.000 0.447 217 V N 0.568 120.441 119.914 -0.069 0.000 2.591 217 V HA 0.055 4.172 4.120 -0.004 0.000 0.249 217 V C 0.731 176.798 176.094 -0.045 0.000 1.053 217 V CA 1.004 63.260 62.300 -0.073 0.000 1.068 217 V CB -0.110 31.680 31.823 -0.055 0.000 0.689 217 V HN 0.152 nan 8.190 nan 0.000 0.462 218 I N 0.551 121.100 120.570 -0.036 0.000 2.537 218 I HA 0.236 4.404 4.170 -0.004 0.000 0.276 218 I C -2.019 174.082 176.117 -0.028 0.000 1.063 218 I CA -1.514 59.775 61.300 -0.019 0.000 1.144 218 I CB 1.956 39.945 38.000 -0.019 0.000 1.252 218 I HN 0.086 nan 8.210 nan 0.000 0.480 219 P HA -0.142 nan 4.420 nan 0.000 0.219 219 P C 0.752 178.042 177.300 -0.017 0.000 1.146 219 P CA 1.202 64.291 63.100 -0.019 0.000 0.808 219 P CB 0.245 31.939 31.700 -0.010 0.000 0.779 220 E N -1.056 119.142 120.200 -0.004 0.000 2.511 220 E HA 0.012 4.360 4.350 -0.004 0.000 0.196 220 E C 1.321 177.861 176.600 -0.099 0.000 1.066 220 E CA 0.489 56.890 56.400 0.002 0.000 0.871 220 E CB -0.634 29.137 29.700 0.118 0.000 0.863 220 E HN 0.291 nan 8.360 nan 0.000 0.520 221 L N 0.664 121.803 121.223 -0.139 0.000 2.640 221 L HA 0.150 4.488 4.340 -0.004 0.000 0.230 221 L C 0.318 177.133 176.870 -0.093 0.000 1.123 221 L CA -0.343 54.391 54.840 -0.177 0.000 0.900 221 L CB 0.144 42.085 42.059 -0.196 0.000 1.146 221 L HN 0.045 nan 8.230 nan 0.000 0.484 222 D N 0.685 121.047 120.400 -0.063 0.000 2.434 222 D HA 0.230 4.868 4.640 -0.004 0.000 0.252 222 D C 1.319 177.598 176.300 -0.035 0.000 1.185 222 D CA 1.336 55.311 54.000 -0.043 0.000 0.886 222 D CB 0.677 41.458 40.800 -0.032 0.000 1.148 222 D HN 0.289 nan 8.370 nan 0.000 0.483 223 G N 3.929 112.710 108.800 -0.032 0.000 2.179 223 G HA2 -0.344 3.614 3.960 -0.004 0.000 0.260 223 G HA3 -0.344 3.614 3.960 -0.004 0.000 0.260 223 G C 1.038 175.925 174.900 -0.023 0.000 0.977 223 G CA 0.509 45.595 45.100 -0.024 0.000 0.641 223 G HN 0.586 nan 8.290 nan 0.000 0.533 224 K N -1.146 119.234 120.400 -0.033 0.000 2.374 224 K HA 0.475 4.792 4.320 -0.004 0.000 0.196 224 K C 0.096 176.685 176.600 -0.020 0.000 1.023 224 K CA 0.143 56.413 56.287 -0.028 0.000 1.103 224 K CB 0.516 32.986 32.500 -0.050 0.000 0.848 224 K HN 0.294 nan 8.250 nan 0.000 0.528 225 L N -0.559 120.649 121.223 -0.024 0.000 2.434 225 L HA 0.392 4.730 4.340 -0.004 0.000 0.260 225 L C -0.632 176.227 176.870 -0.018 0.000 0.983 225 L CA -0.242 54.587 54.840 -0.018 0.000 0.820 225 L CB 2.510 44.551 42.059 -0.029 0.000 1.361 225 L HN -0.205 nan 8.230 nan 0.000 0.410 226 T N 0.837 115.382 114.554 -0.014 0.000 2.739 226 T HA 0.889 5.237 4.350 -0.004 0.000 0.303 226 T C -1.013 173.674 174.700 -0.022 0.000 1.389 226 T CA 0.049 62.137 62.100 -0.020 0.000 1.001 226 T CB 1.674 70.530 68.868 -0.020 0.000 1.436 226 T HN 0.973 nan 8.240 nan 0.000 0.500 227 G N 0.726 109.507 108.800 -0.033 0.000 2.489 227 G HA2 0.634 4.592 3.960 -0.004 0.000 0.305 227 G HA3 0.634 4.592 3.960 -0.004 0.000 0.305 227 G C -1.482 173.377 174.900 -0.068 0.000 1.311 227 G CA -0.246 44.829 45.100 -0.042 0.000 0.813 227 G HN 1.013 nan 8.290 nan 0.000 0.480 228 M N -1.486 118.055 119.600 -0.098 0.000 2.779 228 M HA 0.921 5.398 4.480 -0.004 0.000 0.277 228 M C -0.926 175.266 176.300 -0.180 0.000 1.284 228 M CA -1.124 54.079 55.300 -0.162 0.000 0.801 228 M CB 1.977 34.431 32.600 -0.243 0.000 1.712 228 M HN 1.558 nan 8.290 nan 0.000 0.453 229 A N 0.719 123.393 122.820 -0.243 0.000 2.454 229 A HA 0.894 5.212 4.320 -0.004 0.000 0.302 229 A C -2.021 175.373 177.584 -0.317 0.000 1.079 229 A CA -0.517 51.422 52.037 -0.162 0.000 0.731 229 A CB 1.350 20.305 19.000 -0.076 0.000 1.299 229 A HN 0.679 nan 8.150 nan 0.000 0.413 230 F N 1.760 121.734 119.950 0.041 0.000 2.449 230 F HA 0.491 5.015 4.527 -0.004 0.000 0.342 230 F C 0.593 176.425 175.800 0.053 0.000 1.127 230 F CA -0.533 57.486 58.000 0.032 0.000 0.975 230 F CB 1.754 40.769 39.000 0.026 0.000 1.146 230 F HN 0.419 nan 8.300 nan 0.000 0.444 231 R N 3.043 123.671 120.500 0.214 0.000 2.265 231 R HA 0.580 4.918 4.340 -0.004 0.000 0.314 231 R C -0.575 175.811 176.300 0.143 0.000 1.053 231 R CA -0.413 55.778 56.100 0.152 0.000 0.931 231 R CB 1.185 31.532 30.300 0.078 0.000 1.024 231 R HN 0.530 nan 8.270 nan 0.000 0.457 232 V N 0.488 120.476 119.914 0.123 0.000 3.046 232 V HA 0.583 4.701 4.120 -0.004 0.000 0.316 232 V C -2.436 173.694 176.094 0.060 0.000 1.104 232 V CA -2.755 59.592 62.300 0.078 0.000 1.006 232 V CB 2.326 34.187 31.823 0.063 0.000 1.058 232 V HN 0.460 nan 8.190 nan 0.000 0.440 233 P HA 0.247 nan 4.420 nan 0.000 0.226 233 P C -0.271 177.043 177.300 0.023 0.000 1.783 233 P CA 0.354 63.472 63.100 0.029 0.000 0.980 233 P CB -0.663 31.048 31.700 0.018 0.000 1.967 234 T N -2.467 112.104 114.554 0.029 0.000 2.907 234 T HA 0.463 4.810 4.350 -0.004 0.000 0.292 234 T C -2.157 172.549 174.700 0.011 0.000 1.043 234 T CA -2.367 59.742 62.100 0.015 0.000 1.003 234 T CB 2.329 71.209 68.868 0.020 0.000 1.084 234 T HN -0.137 nan 8.240 nan 0.000 0.483 235 P HA 0.116 nan 4.420 nan 0.000 0.227 235 P C 0.021 177.310 177.300 -0.019 0.000 1.161 235 P CA 0.634 63.724 63.100 -0.016 0.000 0.788 235 P CB 0.119 31.795 31.700 -0.040 0.000 0.822 236 N N -1.749 116.933 118.700 -0.030 0.000 3.127 236 N HA 0.322 5.060 4.740 -0.004 0.000 0.239 236 N C -1.927 173.561 175.510 -0.037 0.000 1.407 236 N CA -0.341 52.692 53.050 -0.029 0.000 0.891 236 N CB 1.087 39.556 38.487 -0.030 0.000 1.447 236 N HN -0.265 nan 8.380 nan 0.000 0.507 237 V N 0.075 119.947 119.914 -0.069 0.000 3.313 237 V HA -0.047 4.071 4.120 -0.004 0.000 0.477 237 V C -0.682 175.314 176.094 -0.164 0.000 0.682 237 V CA 0.202 62.457 62.300 -0.075 0.000 2.019 237 V CB -1.229 30.624 31.823 0.050 0.000 2.473 237 V HN 0.832 nan 8.190 nan 0.000 0.500 238 S N 1.922 117.384 115.700 -0.396 0.000 2.740 238 S HA 0.929 5.397 4.470 -0.004 0.000 0.300 238 S C -0.701 173.772 174.600 -0.212 0.000 1.147 238 S CA -0.273 57.636 58.200 -0.484 0.000 0.871 238 S CB 2.531 65.057 63.200 -1.123 0.000 1.173 238 S HN 1.616 nan 8.310 nan 0.000 0.510 239 V N 1.488 121.340 119.914 -0.104 0.000 2.733 239 V HA 0.568 4.686 4.120 -0.004 0.000 0.306 239 V C -1.269 174.814 176.094 -0.019 0.000 1.084 239 V CA -0.476 61.720 62.300 -0.174 0.000 0.905 239 V CB 1.845 33.242 31.823 -0.711 0.000 1.010 239 V HN 0.674 nan 8.190 nan 0.000 0.424 240 V N 5.357 125.275 119.914 0.006 0.000 2.498 240 V HA 0.441 4.559 4.120 -0.004 0.000 0.279 240 V C -0.279 175.760 176.094 -0.091 0.000 1.048 240 V CA -0.177 62.118 62.300 -0.009 0.000 0.967 240 V CB 1.691 33.496 31.823 -0.030 0.000 0.988 240 V HN 0.926 nan 8.190 nan 0.000 0.473 241 D N 4.845 125.210 120.400 -0.058 0.000 2.461 241 D HA 0.321 4.959 4.640 -0.004 0.000 0.240 241 D C -1.043 175.232 176.300 -0.042 0.000 1.094 241 D CA -0.403 53.554 54.000 -0.072 0.000 0.868 241 D CB 1.474 42.242 40.800 -0.054 0.000 1.062 241 D HN 0.333 nan 8.370 nan 0.000 0.530 242 L N 3.484 124.684 121.223 -0.038 0.000 2.287 242 L HA 0.534 4.871 4.340 -0.004 0.000 0.287 242 L C -0.684 176.162 176.870 -0.039 0.000 1.022 242 L CA -0.081 54.747 54.840 -0.020 0.000 0.814 242 L CB 1.770 43.833 42.059 0.007 0.000 1.217 242 L HN 0.190 nan 8.230 nan 0.000 0.420 243 T N 4.581 119.105 114.554 -0.050 0.000 2.771 243 T HA 0.629 4.977 4.350 -0.004 0.000 0.281 243 T C -0.954 173.724 174.700 -0.037 0.000 0.982 243 T CA -0.374 61.651 62.100 -0.125 0.000 0.978 243 T CB 1.499 70.278 68.868 -0.147 0.000 0.930 243 T HN 0.439 nan 8.240 nan 0.000 0.447 244 V N 4.059 123.951 119.914 -0.036 0.000 2.841 244 V HA 0.545 4.663 4.120 -0.004 0.000 0.310 244 V C -1.031 175.205 176.094 0.237 0.000 1.090 244 V CA -1.032 61.330 62.300 0.103 0.000 0.930 244 V CB 2.172 34.041 31.823 0.076 0.000 1.014 244 V HN 0.795 nan 8.190 nan 0.000 0.425 245 R N 5.661 126.333 120.500 0.286 0.000 2.312 245 R HA 0.674 5.012 4.340 -0.004 0.000 0.311 245 R C -1.118 175.285 176.300 0.172 0.000 1.004 245 R CA -0.484 55.782 56.100 0.277 0.000 0.902 245 R CB 1.396 31.792 30.300 0.159 0.000 1.073 245 R HN 0.555 nan 8.270 nan 0.000 0.457 246 L N 0.584 121.899 121.223 0.153 0.000 2.330 246 L HA 0.410 4.748 4.340 -0.004 0.000 0.271 246 L C 1.490 178.435 176.870 0.125 0.000 1.013 246 L CA -0.520 54.408 54.840 0.147 0.000 0.816 246 L CB 1.783 43.917 42.059 0.126 0.000 1.287 246 L HN 0.816 nan 8.230 nan 0.000 0.435 247 G N 0.643 109.528 108.800 0.141 0.000 2.396 247 G HA2 -0.053 3.905 3.960 -0.004 0.000 0.214 247 G HA3 -0.053 3.905 3.960 -0.004 0.000 0.214 247 G C 0.474 175.435 174.900 0.101 0.000 1.166 247 G CA 0.340 45.505 45.100 0.107 0.000 0.793 247 G HN 0.342 nan 8.290 nan 0.000 0.533 248 K N 1.470 121.954 120.400 0.141 0.000 2.159 248 K HA 0.413 4.730 4.320 -0.004 0.000 0.266 248 K C -0.153 176.514 176.600 0.111 0.000 0.975 248 K CA -0.305 56.065 56.287 0.137 0.000 0.865 248 K CB 1.463 34.082 32.500 0.199 0.000 1.087 248 K HN 0.262 nan 8.250 nan 0.000 0.446 249 E N 1.621 121.864 120.200 0.071 0.000 2.413 249 E HA 0.191 4.539 4.350 -0.004 0.000 0.263 249 E C -0.188 176.418 176.600 0.011 0.000 1.015 249 E CA -0.165 56.255 56.400 0.034 0.000 0.916 249 E CB 0.300 30.019 29.700 0.032 0.000 0.947 249 E HN 0.723 nan 8.360 nan 0.000 0.440 250 C N -0.111 119.153 119.300 -0.060 0.000 3.295 250 C HA 0.659 5.116 4.460 -0.004 0.000 0.341 250 C C -0.245 174.689 174.990 -0.093 0.000 1.418 250 C CA -0.999 57.948 59.018 -0.120 0.000 1.240 250 C CB 0.891 28.372 27.740 -0.431 0.000 1.562 250 C HN 0.793 nan 8.230 nan 0.000 0.457 251 S N -0.445 115.215 115.700 -0.068 0.000 2.718 251 S HA 0.546 5.014 4.470 -0.004 0.000 0.300 251 S C 0.157 174.762 174.600 0.008 0.000 1.117 251 S CA -0.330 57.872 58.200 0.005 0.000 1.002 251 S CB 0.906 64.126 63.200 0.033 0.000 1.092 251 S HN 1.205 nan 8.310 nan 0.000 0.542 252 Y N 0.976 121.256 120.300 -0.034 0.000 2.293 252 Y HA -0.047 4.500 4.550 -0.004 0.000 0.291 252 Y C 1.458 177.383 175.900 0.042 0.000 1.137 252 Y CA 1.768 59.867 58.100 -0.002 0.000 1.202 252 Y CB -0.497 37.980 38.460 0.029 0.000 0.990 252 Y HN 0.724 nan 8.280 nan 0.000 0.537 253 D N -0.103 120.324 120.400 0.045 0.000 2.218 253 D HA -0.158 4.480 4.640 -0.004 0.000 0.204 253 D C 1.612 177.896 176.300 -0.028 0.000 0.976 253 D CA 1.388 55.393 54.000 0.010 0.000 0.853 253 D CB -0.207 40.630 40.800 0.063 0.000 0.939 253 D HN 0.431 nan 8.370 nan 0.000 0.481 254 D N -0.002 120.382 120.400 -0.025 0.000 2.144 254 D HA -0.052 4.586 4.640 -0.004 0.000 0.200 254 D C 2.262 178.611 176.300 0.081 0.000 0.978 254 D CA 0.363 54.390 54.000 0.045 0.000 0.833 254 D CB -0.033 40.821 40.800 0.090 0.000 0.961 254 D HN 0.291 nan 8.370 nan 0.000 0.470 255 I N 1.035 121.527 120.570 -0.130 0.000 2.252 255 I HA -0.227 3.941 4.170 -0.004 0.000 0.245 255 I C 2.347 178.317 176.117 -0.245 0.000 1.102 255 I CA 1.018 62.239 61.300 -0.132 0.000 1.385 255 I CB -0.072 37.745 38.000 -0.304 0.000 1.064 255 I HN -0.089 nan 8.210 nan 0.000 0.414 256 K N 0.970 121.202 120.400 -0.280 0.000 2.026 256 K HA -0.168 4.149 4.320 -0.004 0.000 0.208 256 K C 2.305 178.842 176.600 -0.105 0.000 1.048 256 K CA 1.633 57.862 56.287 -0.098 0.000 0.929 256 K CB -0.346 32.192 32.500 0.064 0.000 0.713 256 K HN 0.302 nan 8.250 nan 0.000 0.439 257 A N 1.673 124.440 122.820 -0.087 0.000 1.883 257 A HA -0.160 4.158 4.320 -0.004 0.000 0.217 257 A C 2.408 179.914 177.584 -0.129 0.000 1.186 257 A CA 2.037 54.011 52.037 -0.105 0.000 0.624 257 A CB -0.741 18.233 19.000 -0.042 0.000 0.822 257 A HN 0.363 nan 8.150 nan 0.000 0.444 258 A N -1.135 121.637 122.820 -0.081 0.000 1.972 258 A HA -0.090 4.228 4.320 -0.004 0.000 0.219 258 A C 2.191 179.677 177.584 -0.164 0.000 1.169 258 A CA 1.875 53.849 52.037 -0.104 0.000 0.635 258 A CB -0.431 18.536 19.000 -0.056 0.000 0.810 258 A HN 0.456 nan 8.150 nan 0.000 0.446 259 M N -0.735 118.720 119.600 -0.241 0.000 2.123 259 M HA -0.060 4.418 4.480 -0.004 0.000 0.263 259 M C 2.118 178.300 176.300 -0.197 0.000 1.069 259 M CA 1.878 57.023 55.300 -0.258 0.000 1.133 259 M CB -0.982 31.277 32.600 -0.568 0.000 1.356 259 M HN 0.454 nan 8.290 nan 0.000 0.415 260 K N 1.251 121.408 120.400 -0.405 0.000 2.001 260 K HA -0.100 4.218 4.320 -0.004 0.000 0.214 260 K C 1.903 178.335 176.600 -0.280 0.000 1.050 260 K CA 2.275 58.189 56.287 -0.622 0.000 0.934 260 K CB -0.731 31.248 32.500 -0.869 0.000 0.718 260 K HN 0.188 nan 8.250 nan 0.000 0.443 261 A N 0.588 123.281 122.820 -0.213 0.000 1.892 261 A HA -0.130 4.188 4.320 -0.004 0.000 0.218 261 A C 2.434 179.959 177.584 -0.097 0.000 1.188 261 A CA 2.514 54.471 52.037 -0.133 0.000 0.631 261 A CB -1.309 17.622 19.000 -0.115 0.000 0.822 261 A HN 0.523 nan 8.150 nan 0.000 0.447 262 A N 0.013 122.776 122.820 -0.094 0.000 2.019 262 A HA -0.048 4.270 4.320 -0.004 0.000 0.219 262 A C 2.423 179.989 177.584 -0.031 0.000 1.164 262 A CA 2.185 54.186 52.037 -0.060 0.000 0.644 262 A CB -0.804 18.161 19.000 -0.060 0.000 0.805 262 A HN 1.057 nan 8.150 nan 0.000 0.449 263 S N -0.577 115.110 115.700 -0.023 0.000 2.461 263 S HA -0.033 4.435 4.470 -0.004 0.000 0.228 263 S C 1.384 175.992 174.600 0.014 0.000 1.005 263 S CA 1.033 59.247 58.200 0.024 0.000 0.942 263 S CB -0.213 63.036 63.200 0.082 0.000 0.776 263 S HN 0.654 nan 8.310 nan 0.000 0.514 264 E N 0.903 121.092 120.200 -0.019 0.000 2.371 264 E HA 0.211 4.559 4.350 -0.004 0.000 0.194 264 E C 1.432 178.024 176.600 -0.014 0.000 1.012 264 E CA 0.515 56.906 56.400 -0.016 0.000 0.860 264 E CB 0.143 29.821 29.700 -0.037 0.000 0.811 264 E HN 0.695 nan 8.360 nan 0.000 0.502 265 G N 0.858 109.647 108.800 -0.019 0.000 2.844 265 G HA2 0.034 3.991 3.960 -0.004 0.000 0.204 265 G HA3 0.034 3.991 3.960 -0.004 0.000 0.204 265 G C -1.571 173.322 174.900 -0.012 0.000 1.815 265 G CA -0.288 44.802 45.100 -0.017 0.000 0.739 265 G HN -0.048 nan 8.290 nan 0.000 0.807 266 P HA 0.035 nan 4.420 nan 0.000 0.223 266 P C 0.971 178.268 177.300 -0.006 0.000 1.144 266 P CA 1.002 64.094 63.100 -0.012 0.000 0.783 266 P CB 0.223 31.912 31.700 -0.018 0.000 0.771 267 L N -1.346 119.876 121.223 -0.002 0.000 2.959 267 L HA 0.237 4.575 4.340 -0.004 0.000 0.259 267 L C 0.814 177.697 176.870 0.021 0.000 1.185 267 L CA -0.566 54.279 54.840 0.009 0.000 0.998 267 L CB -0.079 41.986 42.059 0.011 0.000 1.337 267 L HN -0.101 nan 8.230 nan 0.000 0.555 268 Q N 1.332 121.143 119.800 0.018 0.000 2.308 268 Q HA 0.130 4.468 4.340 -0.004 0.000 0.313 268 Q C 1.294 177.314 176.000 0.033 0.000 1.075 268 Q CA 1.538 57.357 55.803 0.027 0.000 0.995 268 Q CB 0.509 29.257 28.738 0.017 0.000 1.107 268 Q HN 0.422 nan 8.270 nan 0.000 0.380 269 G N 2.114 110.943 108.800 0.047 0.000 2.304 269 G HA2 -0.303 3.655 3.960 -0.004 0.000 0.252 269 G HA3 -0.303 3.655 3.960 -0.004 0.000 0.252 269 G C 0.565 175.497 174.900 0.053 0.000 1.014 269 G CA 0.362 45.491 45.100 0.049 0.000 0.619 269 G HN 0.633 nan 8.290 nan 0.000 0.525 270 V N -0.094 119.849 119.914 0.048 0.000 2.627 270 V HA 0.501 4.619 4.120 -0.004 0.000 0.239 270 V C 0.989 177.123 176.094 0.067 0.000 1.077 270 V CA 1.422 63.752 62.300 0.049 0.000 1.103 270 V CB 0.401 32.242 31.823 0.031 0.000 0.802 270 V HN 0.445 nan 8.190 nan 0.000 0.482 271 L N 0.731 121.996 121.223 0.071 0.000 2.307 271 L HA 0.804 5.142 4.340 -0.004 0.000 0.284 271 L C 0.145 177.091 176.870 0.127 0.000 1.023 271 L CA 0.176 55.073 54.840 0.096 0.000 0.810 271 L CB 0.947 43.055 42.059 0.081 0.000 1.231 271 L HN 0.127 nan 8.230 nan 0.000 0.423 272 G N 3.004 111.902 108.800 0.164 0.000 2.597 272 G HA2 0.499 4.457 3.960 -0.004 0.000 0.317 272 G HA3 0.499 4.457 3.960 -0.004 0.000 0.317 272 G C -2.148 172.934 174.900 0.304 0.000 1.230 272 G CA -0.402 44.821 45.100 0.203 0.000 0.996 272 G HN 0.638 nan 8.290 nan 0.000 0.490 273 Y N -0.615 119.792 120.300 0.179 0.000 2.441 273 Y HA 0.612 5.161 4.550 -0.002 0.000 0.334 273 Y C -0.511 175.518 175.900 0.214 0.000 1.061 273 Y CA -0.635 57.606 58.100 0.234 0.000 1.032 273 Y CB 2.423 40.988 38.460 0.174 0.000 1.266 273 Y HN 0.787 nan 8.280 nan 0.000 0.441 274 T N 3.865 118.268 114.554 -0.251 0.000 2.883 274 T HA 0.411 4.759 4.350 -0.004 0.000 0.301 274 T C -0.678 173.839 174.700 -0.306 0.000 1.158 274 T CA -0.460 61.563 62.100 -0.127 0.000 1.007 274 T CB 1.630 70.541 68.868 0.073 0.000 1.186 274 T HN 0.833 nan 8.240 nan 0.000 0.499 275 E N 1.204 121.350 120.200 -0.091 0.000 2.758 275 E HA 0.196 4.543 4.350 -0.004 0.000 0.215 275 E C -0.844 175.766 176.600 0.016 0.000 0.985 275 E CA -0.415 55.968 56.400 -0.029 0.000 1.102 275 E CB 0.631 30.374 29.700 0.072 0.000 1.042 275 E HN 0.497 nan 8.360 nan 0.000 0.480 276 D N 1.073 121.482 120.400 0.015 0.000 2.388 276 D HA 0.081 4.719 4.640 -0.004 0.000 0.254 276 D C 0.003 176.310 176.300 0.011 0.000 1.111 276 D CA -0.239 53.767 54.000 0.010 0.000 0.993 276 D CB 0.782 41.577 40.800 -0.010 0.000 1.118 276 D HN -0.093 nan 8.370 nan 0.000 0.502 277 D N 1.087 121.486 120.400 -0.001 0.000 2.671 277 D HA 0.060 4.698 4.640 -0.004 0.000 0.228 277 D C 0.290 176.575 176.300 -0.026 0.000 1.102 277 D CA 0.032 54.033 54.000 0.002 0.000 1.044 277 D CB -0.231 40.566 40.800 -0.006 0.000 1.113 277 D HN 0.098 nan 8.370 nan 0.000 0.480 278 V N -1.063 118.840 119.914 -0.018 0.000 2.904 278 V HA 0.606 4.724 4.120 -0.004 0.000 0.305 278 V C 0.584 176.600 176.094 -0.129 0.000 1.067 278 V CA -0.724 61.492 62.300 -0.140 0.000 1.044 278 V CB 1.517 33.223 31.823 -0.194 0.000 1.050 278 V HN 0.108 nan 8.190 nan 0.000 0.475 279 V N -0.054 119.671 119.914 -0.314 0.000 3.158 279 V HA 0.640 4.758 4.120 -0.004 0.000 0.311 279 V C 1.317 177.057 176.094 -0.590 0.000 1.181 279 V CA 0.062 62.201 62.300 -0.267 0.000 1.054 279 V CB 0.919 32.669 31.823 -0.121 0.000 1.085 279 V HN 1.220 nan 8.190 nan 0.000 0.446 280 S N -0.845 114.603 115.700 -0.419 0.000 2.383 280 S HA -0.191 4.277 4.470 -0.004 0.000 0.229 280 S C 1.671 176.128 174.600 -0.239 0.000 1.030 280 S CA 1.809 59.804 58.200 -0.342 0.000 1.002 280 S CB -1.173 62.084 63.200 0.094 0.000 0.829 280 S HN 0.890 nan 8.310 nan 0.000 0.467 281 C N 2.236 121.408 119.300 -0.214 0.000 2.422 281 C HA -0.001 4.457 4.460 -0.004 0.000 0.286 281 C C 2.018 176.821 174.990 -0.312 0.000 1.412 281 C CA 0.524 59.420 59.018 -0.203 0.000 1.786 281 C CB -1.490 26.152 27.740 -0.162 0.000 1.835 281 C HN 0.554 nan 8.230 nan 0.000 0.533 282 D N -0.038 120.056 120.400 -0.509 0.000 2.392 282 D HA -0.040 4.598 4.640 -0.004 0.000 0.228 282 D C 0.934 176.662 176.300 -0.954 0.000 1.003 282 D CA 1.014 54.570 54.000 -0.740 0.000 0.917 282 D CB -0.131 40.100 40.800 -0.949 0.000 0.890 282 D HN 0.475 nan 8.370 nan 0.000 0.532 283 F N -0.198 119.605 119.950 -0.245 0.000 2.729 283 F HA 0.137 4.659 4.527 -0.007 0.000 0.315 283 F C 0.690 176.426 175.800 -0.106 0.000 1.102 283 F CA -0.383 57.518 58.000 -0.165 0.000 1.204 283 F CB -0.022 38.876 39.000 -0.170 0.000 1.052 283 F HN -0.375 nan 8.300 nan 0.000 0.551 284 T N 0.565 115.091 114.554 -0.046 0.000 2.829 284 T HA 0.372 4.720 4.350 -0.004 0.000 0.293 284 T C 1.271 175.890 174.700 -0.136 0.000 0.970 284 T CA 0.957 63.026 62.100 -0.053 0.000 1.168 284 T CB 0.450 69.251 68.868 -0.111 0.000 0.911 284 T HN 0.611 nan 8.240 nan 0.000 0.535 285 G N 3.060 111.697 108.800 -0.271 0.000 2.179 285 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.260 285 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.260 285 G C -0.006 174.730 174.900 -0.273 0.000 0.977 285 G CA -0.047 44.577 45.100 -0.793 0.000 0.641 285 G HN 0.795 nan 8.290 nan 0.000 0.533 286 D N 0.184 120.604 120.400 0.033 0.000 2.425 286 D HA 0.171 4.809 4.640 -0.004 0.000 0.247 286 D C 1.134 177.619 176.300 0.308 0.000 1.147 286 D CA -0.232 53.882 54.000 0.190 0.000 0.879 286 D CB 0.392 41.365 40.800 0.289 0.000 1.179 286 D HN 0.111 nan 8.370 nan 0.000 0.456 287 N N 2.457 121.323 118.700 0.277 0.000 2.463 287 N HA -0.013 4.725 4.740 -0.004 0.000 0.181 287 N C 0.095 175.712 175.510 0.177 0.000 1.078 287 N CA 0.251 53.456 53.050 0.258 0.000 0.902 287 N CB 0.234 38.828 38.487 0.179 0.000 0.970 287 N HN 0.297 nan 8.380 nan 0.000 0.451 288 R N -0.333 120.270 120.500 0.172 0.000 2.560 288 R HA 0.275 4.612 4.340 -0.004 0.000 0.270 288 R C 1.297 177.682 176.300 0.142 0.000 1.074 288 R CA -0.097 56.084 56.100 0.136 0.000 1.140 288 R CB 0.554 30.933 30.300 0.131 0.000 1.073 288 R HN -0.072 nan 8.270 nan 0.000 0.527 289 S N -0.485 115.282 115.700 0.111 0.000 2.436 289 S HA -0.008 4.459 4.470 -0.004 0.000 0.228 289 S C 0.334 174.989 174.600 0.092 0.000 1.014 289 S CA 0.638 58.903 58.200 0.108 0.000 0.950 289 S CB 0.228 63.469 63.200 0.069 0.000 0.784 289 S HN 0.522 nan 8.310 nan 0.000 0.504 290 S N 0.258 116.009 115.700 0.086 0.000 2.626 290 S HA 0.528 4.995 4.470 -0.004 0.000 0.275 290 S C -1.783 172.870 174.600 0.089 0.000 1.175 290 S CA -0.677 57.566 58.200 0.071 0.000 0.982 290 S CB 0.334 63.559 63.200 0.042 0.000 1.093 290 S HN 0.097 nan 8.310 nan 0.000 0.472 291 I N 5.276 125.877 120.570 0.052 0.000 2.359 291 I HA 0.403 4.571 4.170 -0.004 0.000 0.284 291 I C -0.250 175.941 176.117 0.124 0.000 1.018 291 I CA -0.405 60.927 61.300 0.054 0.000 1.173 291 I CB 0.930 38.828 38.000 -0.171 0.000 1.326 291 I HN 0.647 nan 8.210 nan 0.000 0.462 292 F N 6.215 126.196 119.950 0.051 0.000 2.541 292 F HA 0.187 4.713 4.527 -0.001 0.000 0.378 292 F C 0.549 176.346 175.800 -0.005 0.000 1.068 292 F CA -0.038 57.981 58.000 0.033 0.000 1.199 292 F CB 0.351 39.399 39.000 0.079 0.000 1.091 292 F HN 0.463 nan 8.300 nan 0.000 0.555 293 D N 5.730 125.786 120.400 -0.572 0.000 2.428 293 D HA 0.292 4.929 4.640 -0.004 0.000 0.221 293 D C 0.685 176.542 176.300 -0.739 0.000 1.123 293 D CA 0.128 53.914 54.000 -0.358 0.000 0.869 293 D CB 1.517 42.314 40.800 -0.005 0.000 1.032 293 D HN 0.722 nan 8.370 nan 0.000 0.506 294 A N 4.734 127.199 122.820 -0.591 0.000 1.902 294 A HA -0.145 4.172 4.320 -0.004 0.000 0.217 294 A C 1.918 179.514 177.584 0.019 0.000 1.181 294 A CA 1.170 53.041 52.037 -0.276 0.000 0.623 294 A CB -0.133 18.860 19.000 -0.013 0.000 0.818 294 A HN 0.559 nan 8.150 nan 0.000 0.443 295 K N -0.623 119.764 120.400 -0.022 0.000 2.432 295 K HA 0.170 4.488 4.320 -0.004 0.000 0.196 295 K C 1.758 178.340 176.600 -0.030 0.000 1.038 295 K CA 0.624 56.923 56.287 0.021 0.000 0.986 295 K CB -0.069 32.444 32.500 0.021 0.000 0.782 295 K HN 0.457 nan 8.250 nan 0.000 0.485 296 A N 0.822 123.596 122.820 -0.077 0.000 2.095 296 A HA 0.174 4.492 4.320 -0.004 0.000 0.212 296 A C 1.236 178.732 177.584 -0.146 0.000 1.162 296 A CA 0.353 52.334 52.037 -0.094 0.000 0.753 296 A CB -0.108 18.838 19.000 -0.090 0.000 0.840 296 A HN 0.287 nan 8.150 nan 0.000 0.468 297 G N 0.157 108.868 108.800 -0.149 0.000 2.606 297 G HA2 0.472 4.430 3.960 -0.004 0.000 0.252 297 G HA3 0.472 4.430 3.960 -0.004 0.000 0.252 297 G C -0.019 174.608 174.900 -0.456 0.000 1.206 297 G CA 0.169 45.159 45.100 -0.184 0.000 0.861 297 G HN 0.723 nan 8.290 nan 0.000 0.561 298 I N -2.087 118.240 120.570 -0.406 0.000 2.769 298 I HA 0.630 4.797 4.170 -0.004 0.000 0.298 298 I C -1.152 174.769 176.117 -0.326 0.000 1.128 298 I CA -1.178 59.881 61.300 -0.403 0.000 1.031 298 I CB 2.439 40.302 38.000 -0.228 0.000 1.235 298 I HN 0.496 nan 8.210 nan 0.000 0.423 299 Q N 2.795 122.439 119.800 -0.260 0.000 2.330 299 Q HA 0.392 4.730 4.340 -0.004 0.000 0.269 299 Q C -0.702 175.264 176.000 -0.057 0.000 1.022 299 Q CA -0.670 55.071 55.803 -0.103 0.000 0.796 299 Q CB 2.546 31.282 28.738 -0.002 0.000 1.271 299 Q HN 0.803 nan 8.270 nan 0.000 0.450 300 L N 3.060 124.276 121.223 -0.013 0.000 2.145 300 L HA 0.301 4.639 4.340 -0.004 0.000 0.201 300 L C 0.159 177.074 176.870 0.075 0.000 1.075 300 L CA 1.542 56.411 54.840 0.048 0.000 0.773 300 L CB 0.191 42.332 42.059 0.137 0.000 0.936 300 L HN 0.751 nan 8.230 nan 0.000 0.451 301 S N -2.611 113.157 115.700 0.113 0.000 2.704 301 S HA 0.350 4.818 4.470 -0.004 0.000 0.296 301 S C 0.443 175.087 174.600 0.074 0.000 1.138 301 S CA -0.836 57.416 58.200 0.088 0.000 0.875 301 S CB 1.095 64.353 63.200 0.098 0.000 1.151 301 S HN 0.102 nan 8.310 nan 0.000 0.500 302 K N 0.622 121.051 120.400 0.048 0.000 2.519 302 K HA -0.023 4.295 4.320 -0.004 0.000 0.196 302 K C 0.775 177.391 176.600 0.027 0.000 1.041 302 K CA 1.524 57.826 56.287 0.026 0.000 0.954 302 K CB -0.588 31.924 32.500 0.020 0.000 0.774 302 K HN 0.864 nan 8.250 nan 0.000 0.480 303 T N -2.857 111.740 114.554 0.072 0.000 3.144 303 T HA 0.189 4.537 4.350 -0.004 0.000 0.290 303 T C -0.383 174.439 174.700 0.204 0.000 0.966 303 T CA -0.536 61.621 62.100 0.094 0.000 0.907 303 T CB -0.049 68.864 68.868 0.074 0.000 1.152 303 T HN -0.044 nan 8.240 nan 0.000 0.532 304 F N 1.944 121.894 119.950 -0.000 0.000 2.539 304 F HA 0.767 5.293 4.527 -0.003 0.000 0.328 304 F C -1.177 174.629 175.800 0.010 0.000 1.148 304 F CA -2.045 55.960 58.000 0.007 0.000 0.940 304 F CB 1.768 40.771 39.000 0.005 0.000 1.194 304 F HN 0.013 nan 8.300 nan 0.000 0.438 305 V N 5.825 125.637 119.914 -0.170 0.000 3.114 305 V HA 0.567 4.685 4.120 -0.004 0.000 0.308 305 V C -1.662 174.297 176.094 -0.226 0.000 1.168 305 V CA -0.821 61.385 62.300 -0.157 0.000 1.015 305 V CB 2.464 34.298 31.823 0.018 0.000 1.050 305 V HN 0.722 nan 8.190 nan 0.000 0.433 306 K N 3.197 123.497 120.400 -0.168 0.000 2.274 306 K HA 0.768 5.085 4.320 -0.004 0.000 0.262 306 K C -1.807 174.786 176.600 -0.012 0.000 0.961 306 K CA -0.474 55.733 56.287 -0.134 0.000 0.833 306 K CB 1.908 34.303 32.500 -0.174 0.000 1.102 306 K HN 0.547 nan 8.250 nan 0.000 0.436 307 V N 4.488 124.423 119.914 0.035 0.000 2.513 307 V HA 0.415 4.533 4.120 -0.004 0.000 0.299 307 V C -0.734 175.355 176.094 -0.008 0.000 1.035 307 V CA -0.814 61.560 62.300 0.123 0.000 0.889 307 V CB 1.958 33.922 31.823 0.236 0.000 0.988 307 V HN 0.552 nan 8.190 nan 0.000 0.440 308 V N 3.623 123.464 119.914 -0.122 0.000 2.495 308 V HA 0.670 4.788 4.120 -0.004 0.000 0.298 308 V C -0.187 175.731 176.094 -0.294 0.000 1.031 308 V CA -0.231 61.915 62.300 -0.258 0.000 0.871 308 V CB 1.956 33.579 31.823 -0.333 0.000 0.988 308 V HN 0.843 nan 8.190 nan 0.000 0.432 309 S N 3.675 119.212 115.700 -0.272 0.000 2.575 309 S HA 0.678 5.146 4.470 -0.004 0.000 0.278 309 S C -1.496 172.999 174.600 -0.176 0.000 1.139 309 S CA -0.558 57.554 58.200 -0.146 0.000 0.954 309 S CB 0.868 64.075 63.200 0.012 0.000 1.054 309 S HN 0.541 nan 8.310 nan 0.000 0.483 310 W N 3.656 124.860 121.300 -0.160 0.000 2.415 310 W HA 0.678 5.331 4.660 -0.012 0.000 0.355 310 W C -0.381 176.127 176.519 -0.018 0.000 1.161 310 W CA -0.462 56.769 57.345 -0.191 0.000 1.315 310 W CB 0.698 29.741 29.460 -0.695 0.000 1.261 310 W HN 0.693 nan 8.180 nan 0.000 0.636 311 Y N -0.912 119.443 120.300 0.091 0.000 2.521 311 Y HA 0.270 4.822 4.550 0.004 0.000 0.332 311 Y C -1.030 174.936 175.900 0.110 0.000 1.121 311 Y CA -1.620 56.516 58.100 0.059 0.000 1.037 311 Y CB 1.083 39.574 38.460 0.051 0.000 1.330 311 Y HN 0.282 nan 8.280 nan 0.000 0.452 312 D N 3.751 124.272 120.400 0.203 0.000 2.393 312 D HA 0.018 4.656 4.640 -0.004 0.000 0.232 312 D C 0.634 177.038 176.300 0.174 0.000 1.192 312 D CA -0.082 54.006 54.000 0.146 0.000 0.882 312 D CB 0.580 41.520 40.800 0.233 0.000 1.038 312 D HN 0.844 nan 8.370 nan 0.000 0.499 313 N N 3.240 121.919 118.700 -0.036 0.000 2.364 313 N HA -0.191 4.547 4.740 -0.004 0.000 0.183 313 N C 0.813 176.427 175.510 0.174 0.000 1.022 313 N CA 0.878 53.970 53.050 0.069 0.000 0.883 313 N CB 0.120 38.500 38.487 -0.177 0.000 0.965 313 N HN 0.549 nan 8.380 nan 0.000 0.438 314 E N -0.451 119.874 120.200 0.209 0.000 2.075 314 E HA 0.055 4.403 4.350 -0.004 0.000 0.190 314 E C 1.237 177.996 176.600 0.265 0.000 0.969 314 E CA 0.451 57.002 56.400 0.251 0.000 0.815 314 E CB -0.049 29.853 29.700 0.337 0.000 0.776 314 E HN 0.248 nan 8.360 nan 0.000 0.457 315 F N 0.536 120.529 119.950 0.071 0.000 2.220 315 F HA 0.098 4.624 4.527 -0.002 0.000 0.290 315 F C 2.232 178.072 175.800 0.067 0.000 1.080 315 F CA 1.095 59.082 58.000 -0.021 0.000 1.318 315 F CB -0.049 38.882 39.000 -0.115 0.000 1.063 315 F HN 0.016 nan 8.300 nan 0.000 0.498 316 G N -1.039 107.942 108.800 0.302 0.000 2.418 316 G HA2 -0.352 3.606 3.960 -0.004 0.000 0.217 316 G HA3 -0.352 3.606 3.960 -0.004 0.000 0.217 316 G C 1.485 176.474 174.900 0.149 0.000 1.158 316 G CA 0.973 46.199 45.100 0.211 0.000 0.771 316 G HN 0.439 nan 8.290 nan 0.000 0.545 317 Y N 2.116 122.467 120.300 0.085 0.000 2.128 317 Y HA -0.163 4.386 4.550 -0.003 0.000 0.284 317 Y C 3.150 179.048 175.900 -0.003 0.000 1.154 317 Y CA 1.844 59.978 58.100 0.056 0.000 1.149 317 Y CB -0.279 38.238 38.460 0.095 0.000 0.976 317 Y HN 0.230 nan 8.280 nan 0.000 0.505 318 S N -0.173 115.537 115.700 0.017 0.000 2.383 318 S HA -0.287 4.181 4.470 -0.004 0.000 0.229 318 S C 1.853 176.324 174.600 -0.215 0.000 1.030 318 S CA 1.585 59.706 58.200 -0.132 0.000 1.002 318 S CB -0.360 62.738 63.200 -0.170 0.000 0.829 318 S HN 0.476 nan 8.310 nan 0.000 0.467 319 Q N 0.718 120.385 119.800 -0.221 0.000 2.079 319 Q HA 0.070 4.408 4.340 -0.004 0.000 0.200 319 Q C 2.238 178.146 176.000 -0.153 0.000 0.974 319 Q CA 1.064 56.754 55.803 -0.187 0.000 0.840 319 Q CB -0.021 28.621 28.738 -0.160 0.000 0.898 319 Q HN 0.155 nan 8.270 nan 0.000 0.430 320 R N -0.578 119.823 120.500 -0.165 0.000 2.115 320 R HA -0.043 4.295 4.340 -0.004 0.000 0.230 320 R C 2.162 178.326 176.300 -0.227 0.000 1.111 320 R CA 0.786 56.782 56.100 -0.173 0.000 0.976 320 R CB -1.057 29.144 30.300 -0.166 0.000 0.870 320 R HN 0.202 nan 8.270 nan 0.000 0.445 321 V N 1.600 121.323 119.914 -0.318 0.000 2.332 321 V HA -0.240 3.878 4.120 -0.004 0.000 0.248 321 V C 2.340 178.333 176.094 -0.169 0.000 1.055 321 V CA 1.510 63.654 62.300 -0.260 0.000 1.038 321 V CB -0.387 31.276 31.823 -0.268 0.000 0.651 321 V HN 0.123 nan 8.190 nan 0.000 0.450 322 I N 0.100 120.578 120.570 -0.153 0.000 2.315 322 I HA -0.144 4.024 4.170 -0.004 0.000 0.248 322 I C 2.233 178.278 176.117 -0.119 0.000 1.117 322 I CA 1.411 62.636 61.300 -0.125 0.000 1.404 322 I CB -1.362 36.571 38.000 -0.111 0.000 1.071 322 I HN 0.342 nan 8.210 nan 0.000 0.419 323 D N 0.723 121.056 120.400 -0.112 0.000 2.178 323 D HA -0.165 4.473 4.640 -0.004 0.000 0.201 323 D C 2.185 178.424 176.300 -0.100 0.000 0.980 323 D CA 0.862 54.806 54.000 -0.092 0.000 0.842 323 D CB -0.198 40.555 40.800 -0.078 0.000 0.948 323 D HN 0.214 nan 8.370 nan 0.000 0.472 324 L N 0.669 121.815 121.223 -0.128 0.000 2.027 324 L HA -0.041 4.296 4.340 -0.004 0.000 0.206 324 L C 2.111 178.876 176.870 -0.175 0.000 1.074 324 L CA 1.290 56.036 54.840 -0.157 0.000 0.745 324 L CB -0.458 41.512 42.059 -0.149 0.000 0.898 324 L HN -0.056 nan 8.230 nan 0.000 0.433 325 I N -0.424 120.052 120.570 -0.158 0.000 2.264 325 I HA -0.327 3.841 4.170 -0.004 0.000 0.248 325 I C 2.394 178.369 176.117 -0.237 0.000 1.111 325 I CA 1.445 62.636 61.300 -0.181 0.000 1.382 325 I CB -0.414 37.491 38.000 -0.158 0.000 1.060 325 I HN 0.285 nan 8.210 nan 0.000 0.418 326 K N -0.436 119.856 120.400 -0.179 0.000 2.097 326 K HA -0.225 4.093 4.320 -0.004 0.000 0.205 326 K C 2.136 178.651 176.600 -0.142 0.000 1.050 326 K CA 1.377 57.566 56.287 -0.164 0.000 0.938 326 K CB -0.313 32.122 32.500 -0.110 0.000 0.718 326 K HN 0.340 nan 8.250 nan 0.000 0.442 327 H N 0.936 119.883 119.070 -0.204 0.000 2.321 327 H HA -0.022 4.532 4.556 -0.004 0.000 0.300 327 H C 1.980 177.161 175.328 -0.244 0.000 1.087 327 H CA 1.879 57.809 56.048 -0.198 0.000 1.319 327 H CB 0.058 29.686 29.762 -0.224 0.000 1.379 327 H HN 0.036 nan 8.280 nan 0.000 0.501 328 M N -0.166 119.214 119.600 -0.366 0.000 2.086 328 M HA -0.190 4.288 4.480 -0.004 0.000 0.261 328 M C 2.443 178.636 176.300 -0.178 0.000 1.067 328 M CA 1.809 56.833 55.300 -0.460 0.000 1.116 328 M CB -0.177 32.161 32.600 -0.438 0.000 1.348 328 M HN 0.395 nan 8.290 nan 0.000 0.407 329 Q N 0.095 119.742 119.800 -0.256 0.000 2.084 329 Q HA -0.170 4.167 4.340 -0.004 0.000 0.202 329 Q C 2.071 177.982 176.000 -0.147 0.000 0.978 329 Q CA 1.286 56.939 55.803 -0.249 0.000 0.844 329 Q CB -0.064 28.427 28.738 -0.411 0.000 0.898 329 Q HN 0.434 nan 8.270 nan 0.000 0.426 330 K N -0.020 120.274 120.400 -0.178 0.000 2.009 330 K HA -0.160 4.158 4.320 -0.004 0.000 0.210 330 K C 2.107 178.634 176.600 -0.122 0.000 1.049 330 K CA 1.488 57.686 56.287 -0.148 0.000 0.929 330 K CB -0.301 32.092 32.500 -0.178 0.000 0.714 330 K HN 0.075 nan 8.250 nan 0.000 0.440 331 V N 2.181 122.000 119.914 -0.158 0.000 2.343 331 V HA -0.238 3.880 4.120 -0.004 0.000 0.247 331 V C 1.516 177.624 176.094 0.022 0.000 1.051 331 V CA 1.967 64.234 62.300 -0.055 0.000 1.036 331 V CB -0.460 31.387 31.823 0.039 0.000 0.654 331 V HN 0.284 nan 8.190 nan 0.000 0.451 332 D N -0.235 120.209 120.400 0.073 0.000 2.264 332 D HA -0.039 4.599 4.640 -0.004 0.000 0.208 332 D C 1.077 177.401 176.300 0.039 0.000 0.966 332 D CA 0.878 54.931 54.000 0.089 0.000 0.864 332 D CB -0.012 40.897 40.800 0.181 0.000 0.933 332 D HN 0.391 nan 8.370 nan 0.000 0.499 333 S N 0.113 115.817 115.700 0.007 0.000 2.080 333 S HA 0.686 5.154 4.470 -0.004 0.000 0.162 333 S C -0.271 174.316 174.600 -0.021 0.000 1.618 333 S CA -0.621 57.576 58.200 -0.005 0.000 1.200 333 S CB 1.228 64.421 63.200 -0.011 0.000 1.135 333 S HN 0.265 nan 8.310 nan 0.000 0.455 334 A N 0.000 122.810 122.820 -0.017 0.000 2.254 334 A HA 0.000 4.318 4.320 -0.004 0.000 0.244 334 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 334 A CB 0.000 18.983 19.000 -0.028 0.000 0.831 334 A HN 0.000 nan 8.150 nan 0.000 0.486