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 4aah_1_C DATA FIRST_RESID 1 DATA SEQUENCE DADLDKQVNT AGAWPIATGG YYSQHNSPLA QINKSNVKNV KAAWSFSTGV DATA SEQUENCE LNGHEGAPLV IGDMMYVHSA FPNNTYALNL NDPGKIVWQH KPKQDASTKA DATA SEQUENCE VMCCDVVDRG LAYGAGQIVK KQANGHLLAL DAKTGKINWE VEVcDPKVGS DATA SEQUENCE TLTQAPFVAK DTVLMGcSGA ELGVRGAVNA FDLKTGELKW RAFATGSDDS DATA SEQUENCE VRLAKDFNSA NPHYGQFGLG TKTWEGDAWK IGGGTNWGWY AYDPKLNLFY DATA SEQUENCE YGSGNPAPWN ETMRPGDNKW TMTIWGRDLD TGMAKWGYQK TPHDEWDFAG DATA SEQUENCE VNQMVLTDQP VNGKMTPLLS HIDRNGILYT LNRENGNLIV AEKVDPAVNV DATA SEQUENCE FKKVDLKTGT PVRDPEFATR MDHKGTNIcP SAMGFHNQGV DSYDPESRTL DATA SEQUENCE YAGLNHIcMD WEPFMLPYRA GQFFVGATLA MYPGPNGPTK KEMGQIRAFD DATA SEQUENCE LTTGKAKWTK WEKFAAWGGT LYTKGGLVWY ATLDGYLKAL DNKDGKELWN DATA SEQUENCE FKMPSGGIGS PMTYSFKGKQ YIGSMYGVGG WPGVGLVFDL TDPSAGLGAV DATA SEQUENCE GAFRELQNHT QMGGGLMVFS L 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.333 176.300 0.055 0.000 2.045 1 D CA 0.000 54.005 54.000 0.009 0.000 0.868 1 D CB 0.000 40.783 40.800 -0.029 0.000 0.688 2 A N 0.137 122.982 122.820 0.041 0.000 1.898 2 A HA -0.102 4.217 4.320 -0.002 0.000 0.216 2 A C 1.752 179.382 177.584 0.077 0.000 1.181 2 A CA 2.679 54.752 52.037 0.060 0.000 0.620 2 A CB -1.056 17.970 19.000 0.044 0.000 0.819 2 A HN 0.624 nan 8.150 nan 0.000 0.442 3 D N -0.615 119.826 120.400 0.069 0.000 2.097 3 D HA -0.158 4.481 4.640 -0.002 0.000 0.195 3 D C 1.779 178.188 176.300 0.182 0.000 0.989 3 D CA 1.338 55.407 54.000 0.116 0.000 0.827 3 D CB -0.190 40.662 40.800 0.086 0.000 0.966 3 D HN 0.226 nan 8.370 nan 0.000 0.456 4 L N 0.745 122.063 121.223 0.158 0.000 2.012 4 L HA -0.147 4.192 4.340 -0.002 0.000 0.210 4 L C 1.479 178.424 176.870 0.125 0.000 1.073 4 L CA 1.948 56.897 54.840 0.182 0.000 0.748 4 L CB -0.811 41.322 42.059 0.124 0.000 0.891 4 L HN 0.018 nan 8.230 nan 0.000 0.431 5 D N -0.536 119.955 120.400 0.152 0.000 2.218 5 D HA -0.218 4.421 4.640 -0.002 0.000 0.204 5 D C 2.102 178.458 176.300 0.093 0.000 0.976 5 D CA 1.092 55.184 54.000 0.153 0.000 0.853 5 D CB 0.090 41.000 40.800 0.184 0.000 0.939 5 D HN 0.438 nan 8.370 nan 0.000 0.481 6 K N 0.336 120.790 120.400 0.090 0.000 2.025 6 K HA -0.128 4.191 4.320 -0.002 0.000 0.207 6 K C 2.051 178.680 176.600 0.049 0.000 1.049 6 K CA 0.902 57.232 56.287 0.071 0.000 0.933 6 K CB 0.247 32.793 32.500 0.077 0.000 0.714 6 K HN -0.131 nan 8.250 nan 0.000 0.438 7 Q N 0.378 120.204 119.800 0.042 0.000 2.084 7 Q HA -0.116 4.223 4.340 -0.002 0.000 0.202 7 Q C 2.225 178.210 176.000 -0.026 0.000 0.978 7 Q CA 1.155 56.953 55.803 -0.009 0.000 0.844 7 Q CB -0.458 28.232 28.738 -0.080 0.000 0.898 7 Q HN 0.179 nan 8.270 nan 0.000 0.426 8 V N 2.237 122.125 119.914 -0.044 0.000 2.332 8 V HA -0.235 3.884 4.120 -0.002 0.000 0.248 8 V C 1.661 177.735 176.094 -0.033 0.000 1.055 8 V CA 1.741 63.984 62.300 -0.095 0.000 1.038 8 V CB -0.430 31.299 31.823 -0.156 0.000 0.651 8 V HN 0.413 nan 8.190 nan 0.000 0.450 9 N N -0.538 118.166 118.700 0.008 0.000 2.398 9 N HA 0.006 4.745 4.740 -0.002 0.000 0.188 9 N C 0.372 175.902 175.510 0.034 0.000 1.122 9 N CA 0.216 53.282 53.050 0.027 0.000 0.866 9 N CB 0.293 38.804 38.487 0.041 0.000 0.970 9 N HN 0.424 nan 8.380 nan 0.000 0.462 10 T N 1.078 115.652 114.554 0.034 0.000 2.743 10 T HA 0.414 4.762 4.350 -0.002 0.000 0.293 10 T C 0.382 175.118 174.700 0.061 0.000 0.945 10 T CA -0.619 61.509 62.100 0.047 0.000 1.030 10 T CB 1.780 70.676 68.868 0.047 0.000 0.912 10 T HN 0.099 nan 8.240 nan 0.000 0.483 11 A N 2.394 125.253 122.820 0.066 0.000 2.531 11 A HA 0.511 4.829 4.320 -0.002 0.000 0.236 11 A C 1.603 179.254 177.584 0.112 0.000 1.062 11 A CA 0.263 52.349 52.037 0.081 0.000 0.760 11 A CB -0.755 18.286 19.000 0.067 0.000 0.995 11 A HN 1.668 nan 8.150 nan 0.000 0.501 12 G N 0.174 109.058 108.800 0.139 0.000 2.168 12 G HA2 0.133 4.092 3.960 -0.002 0.000 0.257 12 G HA3 0.133 4.092 3.960 -0.002 0.000 0.257 12 G C 0.517 175.570 174.900 0.255 0.000 0.997 12 G CA 0.777 45.994 45.100 0.196 0.000 0.708 12 G HN 2.132 nan 8.290 nan 0.000 0.520 13 A N -0.542 122.401 122.820 0.205 0.000 2.269 13 A HA 0.740 5.059 4.320 -0.002 0.000 0.319 13 A C -0.069 177.689 177.584 0.289 0.000 1.110 13 A CA -0.238 51.912 52.037 0.188 0.000 0.847 13 A CB 0.846 19.894 19.000 0.080 0.000 1.161 13 A HN 1.264 nan 8.150 nan 0.000 0.497 14 W N 3.002 124.310 121.300 0.014 0.000 2.258 14 W HA 0.382 5.041 4.660 -0.002 0.000 0.287 14 W C -2.956 173.560 176.519 -0.005 0.000 1.024 14 W CA -1.655 55.706 57.345 0.027 0.000 1.377 14 W CB 2.165 31.667 29.460 0.069 0.000 1.351 14 W HN 0.578 nan 8.180 nan 0.000 0.334 15 P HA 0.237 nan 4.420 nan 0.000 0.267 15 P C 0.044 177.253 177.300 -0.152 0.000 1.289 15 P CA 0.575 63.597 63.100 -0.130 0.000 0.866 15 P CB 1.152 32.752 31.700 -0.165 0.000 1.309 16 I N -0.751 119.613 120.570 -0.343 0.000 2.499 16 I HA 0.390 4.558 4.170 -0.002 0.000 0.288 16 I C 1.301 177.284 176.117 -0.225 0.000 1.048 16 I CA -1.085 60.070 61.300 -0.242 0.000 1.062 16 I CB 2.213 40.037 38.000 -0.295 0.000 1.238 16 I HN -0.292 nan 8.210 nan 0.000 0.426 17 A N 3.574 126.475 122.820 0.134 0.000 1.958 17 A HA -0.172 4.147 4.320 -0.002 0.000 0.221 17 A C 1.953 179.743 177.584 0.343 0.000 1.178 17 A CA 2.449 54.711 52.037 0.375 0.000 0.642 17 A CB -0.507 18.795 19.000 0.503 0.000 0.816 17 A HN 0.752 nan 8.150 nan 0.000 0.453 18 T N -2.136 112.546 114.554 0.212 0.000 3.129 18 T HA 0.371 4.720 4.350 -0.002 0.000 0.251 18 T C 1.351 176.164 174.700 0.188 0.000 1.117 18 T CA 1.379 63.591 62.100 0.187 0.000 1.034 18 T CB -0.002 69.041 68.868 0.291 0.000 0.968 18 T HN 1.366 nan 8.240 nan 0.000 0.526 19 G N 0.034 108.717 108.800 -0.195 0.000 2.279 19 G HA2 0.044 4.003 3.960 -0.002 0.000 0.223 19 G HA3 0.044 4.003 3.960 -0.002 0.000 0.223 19 G C 0.444 175.133 174.900 -0.350 0.000 1.015 19 G CA -0.369 44.444 45.100 -0.478 0.000 0.621 19 G HN 1.032 nan 8.290 nan 0.000 0.506 20 G N -2.218 106.492 108.800 -0.149 0.000 2.322 20 G HA2 0.521 4.480 3.960 -0.002 0.000 0.295 20 G HA3 0.521 4.480 3.960 -0.002 0.000 0.295 20 G C 0.098 175.045 174.900 0.078 0.000 1.369 20 G CA 0.354 45.365 45.100 -0.148 0.000 0.821 20 G HN 0.391 nan 8.290 nan 0.000 0.536 21 Y N -0.391 120.055 120.300 0.244 0.000 2.207 21 Y HA -0.062 4.487 4.550 -0.002 0.000 0.287 21 Y C 2.576 178.867 175.900 0.652 0.000 1.156 21 Y CA 1.787 60.185 58.100 0.497 0.000 1.182 21 Y CB -0.245 38.509 38.460 0.490 0.000 0.979 21 Y HN 0.493 nan 8.280 nan 0.000 0.521 22 Y N -0.028 120.517 120.300 0.409 0.000 2.583 22 Y HA 0.011 4.560 4.550 -0.002 0.000 0.293 22 Y C 1.321 177.359 175.900 0.229 0.000 1.157 22 Y CA -0.008 58.260 58.100 0.279 0.000 1.315 22 Y CB -0.846 37.730 38.460 0.193 0.000 1.021 22 Y HN -0.013 nan 8.280 nan 0.000 0.536 23 S N 0.263 116.209 115.700 0.411 0.000 3.549 23 S HA -0.298 4.170 4.470 -0.002 0.000 0.366 23 S C 1.101 175.862 174.600 0.268 0.000 1.012 23 S CA 0.826 59.210 58.200 0.306 0.000 1.141 23 S CB -1.668 61.704 63.200 0.287 0.000 0.910 23 S HN 0.664 nan 8.310 nan 0.000 0.471 24 Q N 0.079 120.061 119.800 0.303 0.000 2.432 24 Q HA 0.031 4.370 4.340 -0.002 0.000 0.205 24 Q C 0.687 176.936 176.000 0.415 0.000 0.945 24 Q CA 0.315 56.319 55.803 0.335 0.000 0.924 24 Q CB -0.025 28.946 28.738 0.388 0.000 1.016 24 Q HN 0.867 nan 8.270 nan 0.000 0.503 25 H N 1.631 120.850 119.070 0.249 0.000 2.506 25 H HA -0.169 4.385 4.556 -0.002 0.000 0.323 25 H C -0.829 174.745 175.328 0.410 0.000 1.076 25 H CA 0.873 57.110 56.048 0.314 0.000 1.108 25 H CB -1.220 28.710 29.762 0.281 0.000 1.569 25 H HN 0.628 nan 8.280 nan 0.000 0.399 26 N N -0.333 118.561 118.700 0.324 0.000 3.102 26 N HA 0.596 5.335 4.740 -0.002 0.000 0.299 26 N C -1.293 174.398 175.510 0.302 0.000 1.482 26 N CA -0.678 52.582 53.050 0.350 0.000 0.785 26 N CB 2.704 41.453 38.487 0.438 0.000 1.680 26 N HN 0.125 nan 8.380 nan 0.000 0.594 27 S N -0.797 115.069 115.700 0.277 0.000 2.535 27 S HA 0.400 4.869 4.470 -0.002 0.000 0.272 27 S C -2.533 172.166 174.600 0.166 0.000 1.149 27 S CA -1.100 57.227 58.200 0.211 0.000 0.888 27 S CB 1.716 65.020 63.200 0.174 0.000 1.110 27 S HN 0.527 nan 8.310 nan 0.000 0.463 28 P HA 0.157 nan 4.420 nan 0.000 0.236 28 P C 0.060 177.403 177.300 0.071 0.000 1.177 28 P CA 0.004 63.171 63.100 0.112 0.000 0.773 28 P CB -0.082 31.677 31.700 0.099 0.000 0.878 29 L N 0.680 121.934 121.223 0.051 0.000 2.513 29 L HA 0.115 4.454 4.340 -0.002 0.000 0.272 29 L C 1.437 178.301 176.870 -0.010 0.000 1.187 29 L CA 0.298 55.143 54.840 0.010 0.000 0.895 29 L CB -0.691 41.358 42.059 -0.017 0.000 1.147 29 L HN 0.008 nan 8.230 nan 0.000 0.483 30 A N 3.348 126.161 122.820 -0.012 0.000 2.589 30 A HA 0.130 4.448 4.320 -0.002 0.000 0.283 30 A C 1.547 179.110 177.584 -0.035 0.000 1.187 30 A CA -0.201 51.826 52.037 -0.017 0.000 0.957 30 A CB -0.136 18.867 19.000 0.005 0.000 1.175 30 A HN 0.815 nan 8.150 nan 0.000 0.532 31 Q N 0.152 119.919 119.800 -0.055 0.000 2.050 31 Q HA -0.031 4.308 4.340 -0.002 0.000 0.202 31 Q C 0.076 176.028 176.000 -0.079 0.000 0.980 31 Q CA 1.146 56.905 55.803 -0.073 0.000 0.840 31 Q CB -0.096 28.581 28.738 -0.101 0.000 0.898 31 Q HN 0.674 nan 8.270 nan 0.000 0.424 32 I N 2.643 123.164 120.570 -0.083 0.000 2.396 32 I HA 0.104 4.273 4.170 -0.002 0.000 0.289 32 I C -0.484 175.607 176.117 -0.044 0.000 1.056 32 I CA -0.557 60.704 61.300 -0.065 0.000 1.365 32 I CB 0.557 38.536 38.000 -0.036 0.000 1.407 32 I HN 0.307 nan 8.210 nan 0.000 0.509 33 N N 4.248 122.910 118.700 -0.064 0.000 2.697 33 N HA 0.347 5.086 4.740 -0.002 0.000 0.272 33 N C 0.005 175.460 175.510 -0.092 0.000 1.381 33 N CA -1.085 51.925 53.050 -0.067 0.000 0.797 33 N CB 0.883 39.342 38.487 -0.046 0.000 1.523 33 N HN 0.206 nan 8.380 nan 0.000 0.518 34 K N -0.649 119.696 120.400 -0.092 0.000 2.286 34 K HA -0.167 4.152 4.320 -0.002 0.000 0.203 34 K C 1.216 177.771 176.600 -0.076 0.000 1.045 34 K CA 1.769 57.996 56.287 -0.100 0.000 0.935 34 K CB -0.215 32.237 32.500 -0.079 0.000 0.737 34 K HN 0.675 nan 8.250 nan 0.000 0.460 35 S N 0.986 116.651 115.700 -0.058 0.000 2.501 35 S HA -0.040 4.428 4.470 -0.002 0.000 0.220 35 S C 1.057 175.631 174.600 -0.043 0.000 0.997 35 S CA 0.776 58.950 58.200 -0.043 0.000 0.919 35 S CB -0.019 63.162 63.200 -0.032 0.000 0.778 35 S HN 0.390 nan 8.310 nan 0.000 0.523 36 N N 0.211 118.878 118.700 -0.056 0.000 2.194 36 N HA 0.167 4.906 4.740 -0.002 0.000 0.231 36 N C 0.784 176.245 175.510 -0.082 0.000 1.247 36 N CA 0.051 53.068 53.050 -0.055 0.000 0.884 36 N CB -0.014 38.441 38.487 -0.054 0.000 1.146 36 N HN 0.181 nan 8.380 nan 0.000 0.516 37 V N 0.845 120.695 119.914 -0.107 0.000 2.667 37 V HA -0.043 4.076 4.120 -0.002 0.000 0.252 37 V C 2.059 178.066 176.094 -0.145 0.000 1.065 37 V CA 1.506 63.691 62.300 -0.193 0.000 1.083 37 V CB -0.460 31.202 31.823 -0.267 0.000 0.692 37 V HN 0.277 nan 8.190 nan 0.000 0.468 38 K N 0.324 120.730 120.400 0.010 0.000 2.160 38 K HA -0.170 4.149 4.320 -0.002 0.000 0.206 38 K C 1.531 178.244 176.600 0.189 0.000 1.047 38 K CA 1.574 57.958 56.287 0.162 0.000 0.930 38 K CB -0.235 32.319 32.500 0.090 0.000 0.720 38 K HN 0.510 nan 8.250 nan 0.000 0.450 39 N N 0.510 119.248 118.700 0.063 0.000 2.461 39 N HA -0.030 4.709 4.740 -0.002 0.000 0.188 39 N C 0.085 175.622 175.510 0.044 0.000 1.134 39 N CA 0.168 53.253 53.050 0.059 0.000 0.878 39 N CB 0.157 38.651 38.487 0.012 0.000 0.972 39 N HN -0.105 nan 8.380 nan 0.000 0.456 40 V N 2.513 122.396 119.914 -0.052 0.000 2.637 40 V HA 0.045 4.164 4.120 -0.002 0.000 0.296 40 V C 0.604 176.828 176.094 0.218 0.000 1.046 40 V CA 0.037 62.263 62.300 -0.123 0.000 1.066 40 V CB 0.668 32.116 31.823 -0.624 0.000 0.968 40 V HN 0.280 nan 8.190 nan 0.000 0.483 41 K N 3.630 124.147 120.400 0.196 0.000 2.480 41 K HA 0.831 5.150 4.320 -0.002 0.000 0.258 41 K C -0.631 176.088 176.600 0.198 0.000 0.990 41 K CA -0.854 55.597 56.287 0.275 0.000 0.857 41 K CB 2.201 34.803 32.500 0.170 0.000 1.384 41 K HN 0.610 nan 8.250 nan 0.000 0.446 42 A N 0.699 123.528 122.820 0.015 0.000 2.546 42 A HA 0.387 4.706 4.320 -0.002 0.000 0.243 42 A C 0.825 178.269 177.584 -0.233 0.000 1.063 42 A CA 0.496 52.270 52.037 -0.438 0.000 0.757 42 A CB 0.094 18.685 19.000 -0.682 0.000 0.991 42 A HN 0.916 nan 8.150 nan 0.000 0.503 43 A N 3.461 126.108 122.820 -0.288 0.000 1.944 43 A HA 0.533 4.852 4.320 -0.002 0.000 0.207 43 A C 0.649 178.297 177.584 0.107 0.000 1.265 43 A CA 1.024 53.046 52.037 -0.025 0.000 0.712 43 A CB 0.069 19.148 19.000 0.132 0.000 0.915 43 A HN 1.479 nan 8.150 nan 0.000 0.470 44 W N -1.786 119.423 121.300 -0.152 0.000 2.989 44 W HA 0.591 5.252 4.660 0.002 0.000 0.344 44 W C -1.173 175.271 176.519 -0.125 0.000 1.233 44 W CA -0.156 57.124 57.345 -0.108 0.000 1.187 44 W CB 0.301 29.717 29.460 -0.073 0.000 1.443 44 W HN 0.508 nan 8.180 nan 0.000 0.573 45 S N 0.533 116.455 115.700 0.370 0.000 2.607 45 S HA 0.896 5.364 4.470 -0.002 0.000 0.273 45 S C -1.784 173.091 174.600 0.458 0.000 1.148 45 S CA -0.701 57.648 58.200 0.247 0.000 0.833 45 S CB 3.143 66.414 63.200 0.119 0.000 1.130 45 S HN 0.900 nan 8.310 nan 0.000 0.470 46 F N 0.654 120.696 119.950 0.154 0.000 2.622 46 F HA 0.667 5.192 4.527 -0.004 0.000 0.318 46 F C -0.841 174.933 175.800 -0.042 0.000 1.135 46 F CA -0.194 57.842 58.000 0.059 0.000 1.015 46 F CB 1.946 41.021 39.000 0.124 0.000 1.275 46 F HN 0.794 nan 8.300 nan 0.000 0.457 47 S N 2.325 117.581 115.700 -0.740 0.000 2.489 47 S HA 0.379 4.848 4.470 -0.002 0.000 0.291 47 S C 0.896 174.936 174.600 -0.934 0.000 1.151 47 S CA 0.185 58.031 58.200 -0.590 0.000 1.082 47 S CB 1.315 64.298 63.200 -0.361 0.000 1.019 47 S HN 0.873 nan 8.310 nan 0.000 0.492 48 T N 1.318 115.579 114.554 -0.489 0.000 3.043 48 T HA 0.247 4.596 4.350 -0.002 0.000 0.263 48 T C 1.456 176.089 174.700 -0.112 0.000 1.094 48 T CA 0.875 62.826 62.100 -0.249 0.000 1.127 48 T CB -0.495 68.464 68.868 0.152 0.000 0.905 48 T HN 1.583 nan 8.240 nan 0.000 0.490 49 G N 0.588 109.306 108.800 -0.138 0.000 2.143 49 G HA2 -0.148 3.811 3.960 -0.002 0.000 0.249 49 G HA3 -0.148 3.811 3.960 -0.002 0.000 0.249 49 G C 0.124 175.045 174.900 0.034 0.000 0.981 49 G CA 0.366 45.434 45.100 -0.054 0.000 0.665 49 G HN 1.544 nan 8.290 nan 0.000 0.528 50 V N -1.289 118.673 119.914 0.080 0.000 2.962 50 V HA 0.912 5.031 4.120 -0.002 0.000 0.313 50 V C 0.000 176.204 176.094 0.183 0.000 1.099 50 V CA -1.155 61.237 62.300 0.155 0.000 0.971 50 V CB 2.032 33.968 31.823 0.189 0.000 1.028 50 V HN 0.285 nan 8.190 nan 0.000 0.430 51 L N 3.414 124.741 121.223 0.174 0.000 2.687 51 L HA 0.743 5.082 4.340 -0.002 0.000 0.252 51 L C 0.320 177.323 176.870 0.222 0.000 1.115 51 L CA 0.062 54.989 54.840 0.145 0.000 0.893 51 L CB 0.459 42.551 42.059 0.054 0.000 1.670 51 L HN 1.148 nan 8.230 nan 0.000 0.531 52 N N -2.291 116.478 118.700 0.114 0.000 6.033 52 N HA -0.061 4.678 4.740 -0.002 0.000 0.394 52 N C -0.328 175.307 175.510 0.208 0.000 1.156 52 N CA 0.744 53.839 53.050 0.075 0.000 2.206 52 N CB -0.768 37.743 38.487 0.040 0.000 0.665 52 N HN 0.988 nan 8.380 nan 0.000 0.591 53 G N -0.461 108.424 108.800 0.142 0.000 2.340 53 G HA2 0.274 4.233 3.960 -0.002 0.000 0.245 53 G HA3 0.274 4.233 3.960 -0.002 0.000 0.245 53 G C -0.895 174.110 174.900 0.176 0.000 1.294 53 G CA 0.110 45.331 45.100 0.201 0.000 0.896 53 G HN 0.566 nan 8.290 nan 0.000 0.522 54 H N 1.489 120.624 119.070 0.108 0.000 2.683 54 H HA 0.300 4.854 4.556 -0.002 0.000 0.270 54 H C 0.431 175.860 175.328 0.168 0.000 1.201 54 H CA -0.359 55.737 56.048 0.081 0.000 1.277 54 H CB 0.588 30.327 29.762 -0.039 0.000 1.400 54 H HN 0.595 nan 8.280 nan 0.000 0.504 55 E N 1.026 121.398 120.200 0.287 0.000 2.330 55 E HA 0.530 4.879 4.350 -0.002 0.000 0.256 55 E C 0.682 177.575 176.600 0.488 0.000 1.146 55 E CA -0.179 56.458 56.400 0.395 0.000 0.945 55 E CB 1.189 31.143 29.700 0.422 0.000 1.182 55 E HN 0.727 nan 8.360 nan 0.000 0.480 56 G N -0.333 108.793 108.800 0.543 0.000 2.693 56 G HA2 0.091 4.050 3.960 -0.002 0.000 0.226 56 G HA3 0.091 4.050 3.960 -0.002 0.000 0.226 56 G C -0.872 174.327 174.900 0.498 0.000 1.354 56 G CA -0.455 45.006 45.100 0.603 0.000 0.873 56 G HN 0.882 nan 8.290 nan 0.000 0.562 57 A N -0.519 122.620 122.820 0.532 0.000 2.612 57 A HA 0.937 5.255 4.320 -0.002 0.000 0.293 57 A C -2.821 175.006 177.584 0.405 0.000 1.075 57 A CA -0.126 52.137 52.037 0.378 0.000 0.680 57 A CB 1.584 20.756 19.000 0.286 0.000 1.279 57 A HN 1.032 nan 8.150 nan 0.000 0.411 58 P HA 0.521 nan 4.420 nan 0.000 0.274 58 P C -0.996 176.448 177.300 0.240 0.000 1.256 58 P CA -0.242 62.986 63.100 0.212 0.000 0.795 58 P CB 0.484 32.208 31.700 0.040 0.000 1.038 59 L N 0.668 122.037 121.223 0.242 0.000 2.334 59 L HA 0.451 4.790 4.340 -0.002 0.000 0.273 59 L C -0.591 176.368 176.870 0.149 0.000 1.013 59 L CA -0.614 54.407 54.840 0.301 0.000 0.816 59 L CB 1.931 44.158 42.059 0.280 0.000 1.278 59 L HN 0.062 nan 8.230 nan 0.000 0.431 60 V N 4.956 124.945 119.914 0.126 0.000 2.483 60 V HA 0.528 4.647 4.120 -0.002 0.000 0.297 60 V C -0.771 175.322 176.094 -0.003 0.000 1.027 60 V CA -0.437 61.828 62.300 -0.059 0.000 0.855 60 V CB 1.741 33.401 31.823 -0.271 0.000 0.995 60 V HN 0.482 nan 8.190 nan 0.000 0.424 61 I N 4.561 125.116 120.570 -0.026 0.000 2.468 61 I HA 0.763 4.931 4.170 -0.002 0.000 0.285 61 I C 0.783 176.880 176.117 -0.033 0.000 1.039 61 I CA 0.752 61.996 61.300 -0.094 0.000 1.074 61 I CB 1.519 39.330 38.000 -0.315 0.000 1.228 61 I HN 0.829 nan 8.210 nan 0.000 0.436 62 G N 5.358 114.153 108.800 -0.008 0.000 2.574 62 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.301 62 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.301 62 G C 0.358 175.283 174.900 0.042 0.000 1.166 62 G CA 0.633 45.757 45.100 0.040 0.000 0.971 62 G HN 0.791 nan 8.290 nan 0.000 0.542 63 D N 0.213 120.616 120.400 0.005 0.000 2.462 63 D HA 0.367 5.006 4.640 -0.002 0.000 0.221 63 D C 0.953 177.084 176.300 -0.282 0.000 1.173 63 D CA 0.017 53.958 54.000 -0.099 0.000 0.831 63 D CB -0.022 40.820 40.800 0.069 0.000 1.001 63 D HN 0.485 nan 8.370 nan 0.000 0.499 64 M N 0.512 119.957 119.600 -0.259 0.000 2.528 64 M HA 0.464 4.943 4.480 -0.002 0.000 0.321 64 M C -0.731 175.239 176.300 -0.550 0.000 1.153 64 M CA -0.610 54.420 55.300 -0.449 0.000 0.951 64 M CB 2.631 34.987 32.600 -0.408 0.000 1.705 64 M HN -0.009 nan 8.290 nan 0.000 0.451 65 M N 2.311 121.458 119.600 -0.755 0.000 2.326 65 M HA 0.512 4.991 4.480 -0.002 0.000 0.306 65 M C -2.164 173.682 176.300 -0.757 0.000 1.054 65 M CA -0.467 54.481 55.300 -0.586 0.000 0.922 65 M CB 2.239 34.559 32.600 -0.468 0.000 1.632 65 M HN 0.622 nan 8.290 nan 0.000 0.436 66 Y N 3.425 123.621 120.300 -0.175 0.000 2.341 66 Y HA 0.648 5.198 4.550 -0.001 0.000 0.338 66 Y C -0.511 175.366 175.900 -0.038 0.000 0.965 66 Y CA -0.826 57.184 58.100 -0.150 0.000 1.108 66 Y CB 1.732 40.140 38.460 -0.087 0.000 1.180 66 Y HN 0.343 nan 8.280 nan 0.000 0.458 67 V N 3.752 123.720 119.914 0.090 0.000 2.715 67 V HA 0.492 4.611 4.120 -0.002 0.000 0.310 67 V C -0.433 175.853 176.094 0.319 0.000 1.054 67 V CA -0.837 61.566 62.300 0.171 0.000 0.928 67 V CB 1.729 33.563 31.823 0.020 0.000 1.007 67 V HN 0.872 nan 8.190 nan 0.000 0.437 68 H N 0.884 120.089 119.070 0.225 0.000 2.865 68 H HA 0.820 5.375 4.556 -0.002 0.000 0.372 68 H C -0.567 174.904 175.328 0.238 0.000 1.173 68 H CA -0.562 55.605 56.048 0.199 0.000 1.147 68 H CB 1.873 31.720 29.762 0.142 0.000 1.805 68 H HN 0.662 nan 8.280 nan 0.000 0.553 69 S N 0.813 116.574 115.700 0.100 0.000 2.798 69 S HA 0.817 5.286 4.470 -0.002 0.000 0.312 69 S C 0.254 174.766 174.600 -0.146 0.000 1.122 69 S CA -0.402 57.781 58.200 -0.029 0.000 0.949 69 S CB 1.505 64.829 63.200 0.208 0.000 1.235 69 S HN 1.063 nan 8.310 nan 0.000 0.552 70 A N 0.341 122.920 122.820 -0.402 0.000 2.292 70 A HA 0.524 4.843 4.320 -0.002 0.000 0.265 70 A C 0.047 177.672 177.584 0.067 0.000 1.133 70 A CA -0.532 51.411 52.037 -0.155 0.000 0.807 70 A CB -0.617 18.265 19.000 -0.198 0.000 1.102 70 A HN 0.986 nan 8.150 nan 0.000 0.502 71 F N 0.751 120.700 119.950 -0.002 0.000 2.642 71 F HA 0.228 4.755 4.527 -0.001 0.000 0.371 71 F C -1.377 174.437 175.800 0.023 0.000 1.120 71 F CA -1.099 56.914 58.000 0.022 0.000 1.331 71 F CB 0.627 39.650 39.000 0.039 0.000 1.044 71 F HN 0.265 nan 8.300 nan 0.000 0.594 72 P HA 0.085 nan 4.420 nan 0.000 0.249 72 P C -1.216 175.816 177.300 -0.448 0.000 1.593 72 P CA 0.053 62.563 63.100 -0.982 0.000 0.896 72 P CB -0.644 30.524 31.700 -0.886 0.000 1.581 73 N N -0.514 118.078 118.700 -0.180 0.000 2.681 73 N HA -0.141 4.598 4.740 -0.002 0.000 0.259 73 N C -0.513 174.956 175.510 -0.069 0.000 1.066 73 N CA 0.327 53.344 53.050 -0.054 0.000 0.717 73 N CB -1.633 36.835 38.487 -0.031 0.000 0.885 73 N HN 0.293 nan 8.380 nan 0.000 0.547 74 N N 0.473 119.123 118.700 -0.083 0.000 2.515 74 N HA 0.434 5.173 4.740 -0.002 0.000 0.279 74 N C -0.056 175.312 175.510 -0.237 0.000 1.164 74 N CA 0.089 53.002 53.050 -0.228 0.000 0.982 74 N CB 0.952 39.255 38.487 -0.307 0.000 1.170 74 N HN 0.161 nan 8.380 nan 0.000 0.474 75 T N 1.210 115.566 114.554 -0.331 0.000 2.841 75 T HA 0.515 4.864 4.350 -0.002 0.000 0.283 75 T C -0.981 173.403 174.700 -0.527 0.000 1.000 75 T CA -0.407 61.571 62.100 -0.203 0.000 0.977 75 T CB 0.499 69.418 68.868 0.085 0.000 0.979 75 T HN 0.235 nan 8.240 nan 0.000 0.446 76 Y N 0.641 120.874 120.300 -0.111 0.000 2.425 76 Y HA 0.666 5.215 4.550 -0.002 0.000 0.344 76 Y C 0.054 175.618 175.900 -0.560 0.000 0.969 76 Y CA -1.223 56.718 58.100 -0.264 0.000 1.052 76 Y CB 1.779 40.165 38.460 -0.122 0.000 1.215 76 Y HN 0.819 nan 8.280 nan 0.000 0.451 77 A N 4.417 126.825 122.820 -0.686 0.000 2.318 77 A HA 0.889 5.208 4.320 -0.002 0.000 0.324 77 A C -1.352 175.845 177.584 -0.646 0.000 1.170 77 A CA -0.675 50.798 52.037 -0.941 0.000 0.810 77 A CB 0.602 18.642 19.000 -1.601 0.000 1.198 77 A HN 0.772 nan 8.150 nan 0.000 0.484 78 L N 2.701 123.523 121.223 -0.669 0.000 2.385 78 L HA 0.411 4.750 4.340 -0.002 0.000 0.273 78 L C -0.199 176.364 176.870 -0.513 0.000 0.990 78 L CA -0.907 53.611 54.840 -0.537 0.000 0.821 78 L CB 1.924 43.640 42.059 -0.571 0.000 1.279 78 L HN 0.754 nan 8.230 nan 0.000 0.412 79 N N 2.851 121.313 118.700 -0.398 0.000 2.488 79 N HA 0.218 4.957 4.740 -0.002 0.000 0.274 79 N C 0.703 175.937 175.510 -0.460 0.000 1.111 79 N CA -0.196 52.641 53.050 -0.354 0.000 0.974 79 N CB 1.717 40.074 38.487 -0.217 0.000 1.089 79 N HN 0.662 nan 8.380 nan 0.000 0.465 80 L N 3.297 124.162 121.223 -0.597 0.000 2.456 80 L HA -0.099 4.240 4.340 -0.002 0.000 0.224 80 L C 1.368 177.844 176.870 -0.658 0.000 1.148 80 L CA 0.645 54.971 54.840 -0.858 0.000 0.825 80 L CB -0.287 40.914 42.059 -1.430 0.000 0.937 80 L HN 0.583 nan 8.230 nan 0.000 0.450 81 N N -0.628 117.868 118.700 -0.341 0.000 2.309 81 N HA -0.119 4.620 4.740 -0.002 0.000 0.182 81 N C 0.253 175.684 175.510 -0.131 0.000 1.018 81 N CA 0.820 53.847 53.050 -0.039 0.000 0.876 81 N CB 0.227 38.749 38.487 0.058 0.000 0.972 81 N HN 0.100 nan 8.380 nan 0.000 0.434 82 D N -1.625 118.622 120.400 -0.255 0.000 2.411 82 D HA 0.160 4.799 4.640 -0.002 0.000 0.239 82 D C -2.305 173.751 176.300 -0.406 0.000 1.307 82 D CA -1.748 52.085 54.000 -0.277 0.000 0.930 82 D CB 1.041 41.736 40.800 -0.175 0.000 1.395 82 D HN -0.119 nan 8.370 nan 0.000 0.536 83 P HA 0.033 nan 4.420 nan 0.000 0.225 83 P C 1.398 178.401 177.300 -0.496 0.000 1.148 83 P CA 0.622 63.202 63.100 -0.866 0.000 0.779 83 P CB 0.312 30.992 31.700 -1.701 0.000 0.780 84 G N -0.774 107.827 108.800 -0.332 0.000 2.509 84 G HA2 -0.161 3.797 3.960 -0.002 0.000 0.218 84 G HA3 -0.161 3.797 3.960 -0.002 0.000 0.218 84 G C 0.596 175.422 174.900 -0.124 0.000 1.124 84 G CA 0.243 45.236 45.100 -0.178 0.000 0.776 84 G HN 0.299 nan 8.290 nan 0.000 0.547 85 K N 0.193 120.498 120.400 -0.159 0.000 2.345 85 K HA 0.520 4.839 4.320 -0.002 0.000 0.255 85 K C -0.748 175.775 176.600 -0.128 0.000 0.934 85 K CA -0.869 55.354 56.287 -0.108 0.000 0.801 85 K CB 1.311 33.758 32.500 -0.090 0.000 1.137 85 K HN -0.057 nan 8.250 nan 0.000 0.424 86 I N 5.929 126.463 120.570 -0.059 0.000 2.260 86 I HA 0.007 4.176 4.170 -0.002 0.000 0.297 86 I C 1.340 177.446 176.117 -0.019 0.000 1.143 86 I CA -0.481 60.796 61.300 -0.039 0.000 1.271 86 I CB 0.710 38.761 38.000 0.085 0.000 1.461 86 I HN 0.534 nan 8.210 nan 0.000 0.530 87 V N 6.119 125.987 119.914 -0.075 0.000 2.252 87 V HA -0.169 3.950 4.120 -0.002 0.000 0.249 87 V C 0.688 176.885 176.094 0.171 0.000 1.056 87 V CA 1.640 63.947 62.300 0.012 0.000 1.022 87 V CB -0.548 31.247 31.823 -0.046 0.000 0.641 87 V HN 0.849 nan 8.190 nan 0.000 0.445 88 W N 0.150 121.469 121.300 0.032 0.000 3.137 88 W HA 0.668 5.327 4.660 -0.003 0.000 0.324 88 W C -1.430 175.136 176.519 0.080 0.000 1.253 88 W CA -1.008 56.369 57.345 0.053 0.000 1.183 88 W CB 1.264 30.754 29.460 0.050 0.000 1.424 88 W HN 0.276 nan 8.180 nan 0.000 0.566 89 Q N 1.490 121.552 119.800 0.436 0.000 2.379 89 Q HA 0.475 4.813 4.340 -0.002 0.000 0.278 89 Q C -2.136 174.070 176.000 0.343 0.000 1.068 89 Q CA -0.903 55.032 55.803 0.219 0.000 0.816 89 Q CB 3.348 32.163 28.738 0.129 0.000 1.387 89 Q HN 0.585 nan 8.270 nan 0.000 0.413 90 H N 1.038 120.174 119.070 0.110 0.000 2.589 90 H HA 0.460 5.015 4.556 -0.002 0.000 0.335 90 H C -1.513 173.773 175.328 -0.070 0.000 1.019 90 H CA -0.487 55.608 56.048 0.079 0.000 1.213 90 H CB 1.421 31.281 29.762 0.162 0.000 1.472 90 H HN 0.519 nan 8.280 nan 0.000 0.508 91 K N 7.021 127.068 120.400 -0.587 0.000 2.575 91 K HA 0.276 4.595 4.320 -0.002 0.000 0.236 91 K C -2.756 173.536 176.600 -0.513 0.000 0.976 91 K CA -1.881 54.139 56.287 -0.445 0.000 0.985 91 K CB 1.668 34.034 32.500 -0.224 0.000 1.198 91 K HN 0.526 nan 8.250 nan 0.000 0.464 92 P HA 0.127 nan 4.420 nan 0.000 0.274 92 P C -0.857 176.287 177.300 -0.260 0.000 1.237 92 P CA -0.407 62.479 63.100 -0.357 0.000 0.793 92 P CB 0.746 32.290 31.700 -0.259 0.000 0.977 93 K N 2.132 122.418 120.400 -0.190 0.000 2.316 93 K HA 0.328 4.647 4.320 -0.002 0.000 0.267 93 K C -0.232 176.289 176.600 -0.131 0.000 1.025 93 K CA -0.362 55.845 56.287 -0.133 0.000 0.896 93 K CB 1.015 33.468 32.500 -0.079 0.000 1.124 93 K HN 0.446 nan 8.250 nan 0.000 0.451 94 Q N 1.597 121.323 119.800 -0.124 0.000 2.331 94 Q HA 0.160 4.499 4.340 -0.002 0.000 0.272 94 Q C -1.194 174.865 176.000 0.098 0.000 1.062 94 Q CA -1.029 54.748 55.803 -0.043 0.000 0.806 94 Q CB 2.396 31.073 28.738 -0.103 0.000 1.312 94 Q HN 0.445 nan 8.270 nan 0.000 0.431 95 D N 0.992 121.467 120.400 0.125 0.000 2.458 95 D HA 0.053 4.692 4.640 -0.002 0.000 0.243 95 D C 0.483 176.911 176.300 0.212 0.000 1.146 95 D CA 0.304 54.382 54.000 0.131 0.000 0.877 95 D CB 1.531 42.384 40.800 0.088 0.000 1.176 95 D HN 0.741 nan 8.370 nan 0.000 0.461 96 A N 2.933 125.851 122.820 0.163 0.000 2.067 96 A HA -0.150 4.169 4.320 -0.002 0.000 0.219 96 A C 2.090 179.681 177.584 0.012 0.000 1.158 96 A CA 1.564 53.680 52.037 0.132 0.000 0.661 96 A CB -0.428 18.637 19.000 0.107 0.000 0.801 96 A HN 0.618 nan 8.150 nan 0.000 0.452 97 S N -0.779 114.935 115.700 0.025 0.000 2.469 97 S HA -0.134 4.335 4.470 -0.002 0.000 0.238 97 S C 1.670 176.247 174.600 -0.039 0.000 0.998 97 S CA 1.687 59.882 58.200 -0.009 0.000 0.957 97 S CB -1.075 62.130 63.200 0.008 0.000 0.764 97 S HN 0.480 nan 8.310 nan 0.000 0.514 98 T N 2.723 117.256 114.554 -0.034 0.000 2.699 98 T HA -0.114 4.234 4.350 -0.002 0.000 0.268 98 T C 1.688 176.275 174.700 -0.188 0.000 1.036 98 T CA 1.724 63.787 62.100 -0.063 0.000 1.147 98 T CB -0.336 68.573 68.868 0.068 0.000 0.862 98 T HN 0.578 nan 8.240 nan 0.000 0.446 99 K N 1.204 121.392 120.400 -0.352 0.000 2.152 99 K HA 0.006 4.324 4.320 -0.002 0.000 0.206 99 K C 2.555 179.067 176.600 -0.147 0.000 1.048 99 K CA 1.143 57.230 56.287 -0.333 0.000 0.933 99 K CB -0.265 32.018 32.500 -0.360 0.000 0.721 99 K HN 0.321 nan 8.250 nan 0.000 0.447 100 A N 1.200 123.963 122.820 -0.094 0.000 2.121 100 A HA -0.081 4.238 4.320 -0.002 0.000 0.218 100 A C 2.035 179.665 177.584 0.077 0.000 1.154 100 A CA 1.377 53.401 52.037 -0.022 0.000 0.679 100 A CB -0.329 18.661 19.000 -0.016 0.000 0.795 100 A HN 0.203 nan 8.150 nan 0.000 0.458 101 V N -3.960 115.954 119.914 0.000 0.000 3.578 101 V HA 0.360 4.479 4.120 -0.002 0.000 0.290 101 V C 0.510 176.559 176.094 -0.075 0.000 1.376 101 V CA -0.161 62.098 62.300 -0.069 0.000 1.083 101 V CB -0.872 30.876 31.823 -0.125 0.000 0.911 101 V HN 0.398 nan 8.190 nan 0.000 0.433 102 M N 1.331 120.928 119.600 -0.005 0.000 2.113 102 M HA 0.270 4.749 4.480 -0.002 0.000 0.352 102 M C 1.480 177.817 176.300 0.061 0.000 1.170 102 M CA -0.328 54.962 55.300 -0.017 0.000 1.053 102 M CB 1.323 33.900 32.600 -0.038 0.000 1.601 102 M HN 0.512 nan 8.290 nan 0.000 0.459 103 C N 0.841 120.167 119.300 0.043 0.000 2.429 103 C HA -0.036 4.423 4.460 -0.002 0.000 0.277 103 C C 1.162 176.088 174.990 -0.106 0.000 1.262 103 C CA 0.263 59.329 59.018 0.081 0.000 1.733 103 C CB -0.689 27.044 27.740 -0.013 0.000 2.010 103 C HN 0.876 nan 8.230 nan 0.000 0.483 104 C N 2.187 121.419 119.300 -0.114 0.000 2.987 104 C HA 0.592 5.051 4.460 -0.002 0.000 0.262 104 C C -0.472 174.578 174.990 0.100 0.000 1.531 104 C CA -0.347 58.622 59.018 -0.081 0.000 1.571 104 C CB -2.417 25.205 27.740 -0.197 0.000 2.381 104 C HN 0.836 nan 8.230 nan 0.000 0.519 105 D N 0.120 120.626 120.400 0.176 0.000 10.650 105 D HA -0.173 4.466 4.640 -0.002 0.000 0.339 105 D C 0.002 176.409 176.300 0.177 0.000 3.145 105 D CA 0.884 55.056 54.000 0.287 0.000 2.685 105 D CB 0.097 41.042 40.800 0.243 0.000 1.243 105 D HN 0.679 nan 8.370 nan 0.000 0.948 106 V N 0.479 120.497 119.914 0.175 0.000 2.135 106 V HA 0.513 4.632 4.120 -0.002 0.000 0.287 106 V C 0.924 177.110 176.094 0.153 0.000 1.607 106 V CA 0.133 62.505 62.300 0.121 0.000 1.585 106 V CB -0.390 31.476 31.823 0.072 0.000 1.470 106 V HN 0.667 nan 8.190 nan 0.000 0.513 107 V N -0.565 119.437 119.914 0.147 0.000 3.036 107 V HA 0.776 4.895 4.120 -0.002 0.000 0.308 107 V C -0.291 175.907 176.094 0.173 0.000 1.070 107 V CA -0.336 62.060 62.300 0.159 0.000 1.056 107 V CB 1.828 33.772 31.823 0.202 0.000 1.084 107 V HN 0.645 nan 8.190 nan 0.000 0.471 108 D N 0.865 121.388 120.400 0.204 0.000 2.764 108 D HA 0.334 4.973 4.640 -0.002 0.000 0.227 108 D C 0.439 176.922 176.300 0.304 0.000 1.347 108 D CA -0.553 53.583 54.000 0.226 0.000 0.953 108 D CB 1.934 42.880 40.800 0.244 0.000 1.476 108 D HN 0.630 nan 8.370 nan 0.000 0.585 109 R N 1.834 122.459 120.500 0.209 0.000 2.313 109 R HA 0.403 4.742 4.340 -0.002 0.000 0.199 109 R C 1.094 177.499 176.300 0.175 0.000 0.958 109 R CA 0.414 56.671 56.100 0.262 0.000 1.047 109 R CB 0.302 30.651 30.300 0.083 0.000 0.955 109 R HN 0.569 nan 8.270 nan 0.000 0.481 110 G N 0.446 109.121 108.800 -0.209 0.000 2.371 110 G HA2 -0.088 3.870 3.960 -0.002 0.000 0.663 110 G HA3 -0.088 3.870 3.960 -0.002 0.000 0.663 110 G C -0.980 173.788 174.900 -0.219 0.000 1.311 110 G CA -1.109 43.651 45.100 -0.566 0.000 0.985 110 G HN 0.014 nan 8.290 nan 0.000 0.566 111 L N 0.103 121.235 121.223 -0.153 0.000 2.400 111 L HA 0.846 5.185 4.340 -0.002 0.000 0.264 111 L C 0.965 177.866 176.870 0.051 0.000 1.061 111 L CA -0.391 54.436 54.840 -0.023 0.000 0.799 111 L CB 1.457 43.526 42.059 0.017 0.000 1.240 111 L HN 1.284 nan 8.230 nan 0.000 0.461 112 A N 0.372 123.204 122.820 0.020 0.000 2.485 112 A HA 0.751 5.069 4.320 -0.002 0.000 0.292 112 A C -1.962 175.640 177.584 0.029 0.000 1.147 112 A CA -0.390 51.661 52.037 0.024 0.000 0.750 112 A CB 1.670 20.661 19.000 -0.016 0.000 1.331 112 A HN 0.601 nan 8.150 nan 0.000 0.419 113 Y N -0.453 119.776 120.300 -0.119 0.000 2.470 113 Y HA 0.603 5.152 4.550 -0.002 0.000 0.341 113 Y C -0.132 175.698 175.900 -0.116 0.000 1.021 113 Y CA 0.144 58.164 58.100 -0.133 0.000 1.025 113 Y CB 2.075 40.466 38.460 -0.115 0.000 1.266 113 Y HN 1.279 nan 8.280 nan 0.000 0.448 114 G N 2.644 110.935 108.800 -0.848 0.000 2.733 114 G HA2 0.569 4.528 3.960 -0.002 0.000 0.297 114 G HA3 0.569 4.528 3.960 -0.002 0.000 0.297 114 G C -0.563 173.973 174.900 -0.608 0.000 1.452 114 G CA -0.326 44.431 45.100 -0.572 0.000 0.940 114 G HN 1.594 nan 8.290 nan 0.000 0.547 115 A N -0.122 122.457 122.820 -0.401 0.000 2.610 115 A HA 0.350 4.669 4.320 -0.002 0.000 0.299 115 A C 2.139 179.544 177.584 -0.297 0.000 1.487 115 A CA 1.922 53.812 52.037 -0.244 0.000 0.743 115 A CB -1.325 17.584 19.000 -0.152 0.000 1.070 115 A HN 3.092 nan 8.150 nan 0.000 0.439 116 G N -1.616 106.951 108.800 -0.388 0.000 2.321 116 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.287 116 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.287 116 G C -0.071 174.671 174.900 -0.263 0.000 1.018 116 G CA 1.194 46.193 45.100 -0.168 0.000 0.855 116 G HN 1.482 nan 8.290 nan 0.000 0.507 117 Q N -1.027 118.436 119.800 -0.563 0.000 2.394 117 Q HA 0.637 4.976 4.340 -0.002 0.000 0.273 117 Q C -0.256 175.506 176.000 -0.396 0.000 1.089 117 Q CA -1.105 54.458 55.803 -0.401 0.000 0.812 117 Q CB 2.084 30.603 28.738 -0.366 0.000 1.353 117 Q HN 0.174 nan 8.270 nan 0.000 0.438 118 I N 2.586 123.002 120.570 -0.256 0.000 2.331 118 I HA 0.263 4.432 4.170 -0.002 0.000 0.292 118 I C -0.430 175.542 176.117 -0.241 0.000 0.998 118 I CA -0.479 60.705 61.300 -0.193 0.000 1.267 118 I CB 1.480 39.378 38.000 -0.171 0.000 1.386 118 I HN 0.373 nan 8.210 nan 0.000 0.476 119 V N 7.970 127.759 119.914 -0.208 0.000 2.394 119 V HA 0.436 4.555 4.120 -0.002 0.000 0.282 119 V C 0.089 176.084 176.094 -0.165 0.000 1.031 119 V CA -0.693 61.457 62.300 -0.250 0.000 0.881 119 V CB 1.406 33.111 31.823 -0.198 0.000 0.982 119 V HN 0.789 nan 8.190 nan 0.000 0.451 120 K N 3.741 124.026 120.400 -0.192 0.000 2.477 120 K HA 0.866 5.185 4.320 -0.002 0.000 0.255 120 K C -1.115 175.431 176.600 -0.091 0.000 0.952 120 K CA -1.199 55.029 56.287 -0.099 0.000 0.826 120 K CB 2.639 35.109 32.500 -0.051 0.000 1.331 120 K HN 0.491 nan 8.250 nan 0.000 0.437 121 K N 0.592 120.973 120.400 -0.031 0.000 2.280 121 K HA 0.382 4.701 4.320 -0.002 0.000 0.234 121 K C -0.906 175.709 176.600 0.026 0.000 1.028 121 K CA -0.709 55.577 56.287 -0.002 0.000 0.882 121 K CB 1.286 33.798 32.500 0.020 0.000 1.194 121 K HN 0.639 nan 8.250 nan 0.000 0.458 122 Q N -0.368 119.456 119.800 0.040 0.000 2.394 122 Q HA 0.525 4.864 4.340 -0.002 0.000 0.273 122 Q C 0.256 176.307 176.000 0.085 0.000 1.089 122 Q CA -0.852 54.968 55.803 0.029 0.000 0.812 122 Q CB 2.099 30.804 28.738 -0.055 0.000 1.353 122 Q HN 0.774 nan 8.270 nan 0.000 0.438 123 A N 2.259 125.167 122.820 0.147 0.000 1.986 123 A HA -0.277 4.041 4.320 -0.002 0.000 0.220 123 A C 1.502 179.185 177.584 0.164 0.000 1.171 123 A CA 2.285 54.444 52.037 0.204 0.000 0.640 123 A CB -0.971 18.270 19.000 0.402 0.000 0.811 123 A HN 0.967 nan 8.150 nan 0.000 0.451 124 N N -2.271 116.523 118.700 0.157 0.000 2.521 124 N HA 0.269 5.008 4.740 -0.002 0.000 0.188 124 N C 0.985 176.595 175.510 0.166 0.000 1.146 124 N CA 0.981 54.112 53.050 0.134 0.000 0.893 124 N CB 0.026 38.565 38.487 0.086 0.000 0.975 124 N HN 0.571 nan 8.380 nan 0.000 0.451 125 G N -0.231 108.673 108.800 0.172 0.000 2.231 125 G HA2 -0.209 3.749 3.960 -0.002 0.000 0.206 125 G HA3 -0.209 3.749 3.960 -0.002 0.000 0.206 125 G C -0.312 174.729 174.900 0.235 0.000 0.996 125 G CA -0.284 44.930 45.100 0.191 0.000 0.645 125 G HN 0.595 nan 8.290 nan 0.000 0.498 126 H N -0.518 118.560 119.070 0.015 0.000 2.505 126 H HA 0.625 5.180 4.556 -0.002 0.000 0.351 126 H C -0.465 174.834 175.328 -0.048 0.000 1.151 126 H CA -0.232 55.807 56.048 -0.016 0.000 1.339 126 H CB 2.212 31.969 29.762 -0.008 0.000 1.483 126 H HN 0.274 nan 8.280 nan 0.000 0.558 127 L N 3.330 124.579 121.223 0.043 0.000 2.409 127 L HA 0.396 4.735 4.340 -0.002 0.000 0.272 127 L C -1.530 175.262 176.870 -0.131 0.000 0.980 127 L CA -0.438 54.362 54.840 -0.067 0.000 0.826 127 L CB 1.272 43.241 42.059 -0.150 0.000 1.268 127 L HN 0.516 nan 8.230 nan 0.000 0.407 128 L N 2.859 123.881 121.223 -0.336 0.000 2.283 128 L HA 1.061 5.400 4.340 -0.002 0.000 0.259 128 L C -0.644 175.623 176.870 -1.004 0.000 1.027 128 L CA -1.156 53.301 54.840 -0.639 0.000 0.828 128 L CB 1.801 43.604 42.059 -0.426 0.000 1.380 128 L HN 0.688 nan 8.230 nan 0.000 0.425 129 A N 2.024 124.064 122.820 -1.301 0.000 2.357 129 A HA 0.818 5.137 4.320 -0.002 0.000 0.295 129 A C -0.987 176.147 177.584 -0.749 0.000 1.121 129 A CA -0.360 50.996 52.037 -1.135 0.000 0.742 129 A CB 0.997 19.000 19.000 -1.663 0.000 1.181 129 A HN 0.635 nan 8.150 nan 0.000 0.454 130 L N 2.000 122.894 121.223 -0.548 0.000 2.346 130 L HA 0.418 4.757 4.340 -0.002 0.000 0.276 130 L C 0.087 176.704 176.870 -0.422 0.000 1.006 130 L CA -0.955 53.588 54.840 -0.495 0.000 0.817 130 L CB 1.736 43.482 42.059 -0.521 0.000 1.272 130 L HN 0.687 nan 8.230 nan 0.000 0.421 131 D N 1.537 121.690 120.400 -0.412 0.000 2.525 131 D HA -0.010 4.629 4.640 -0.002 0.000 0.235 131 D C 0.730 176.877 176.300 -0.254 0.000 1.137 131 D CA 0.364 54.185 54.000 -0.298 0.000 0.868 131 D CB 1.699 42.333 40.800 -0.277 0.000 1.180 131 D HN 0.747 nan 8.370 nan 0.000 0.465 132 A N 4.352 127.152 122.820 -0.033 0.000 2.066 132 A HA -0.119 4.199 4.320 -0.002 0.000 0.218 132 A C 1.937 179.820 177.584 0.498 0.000 1.157 132 A CA 1.049 53.218 52.037 0.220 0.000 0.670 132 A CB 0.125 19.273 19.000 0.246 0.000 0.804 132 A HN 0.434 nan 8.150 nan 0.000 0.453 133 K N -0.875 119.660 120.400 0.224 0.000 2.202 133 K HA 0.014 4.333 4.320 -0.002 0.000 0.201 133 K C 1.782 178.461 176.600 0.132 0.000 1.051 133 K CA 1.704 58.129 56.287 0.229 0.000 0.977 133 K CB 0.093 32.655 32.500 0.103 0.000 0.792 133 K HN 0.572 nan 8.250 nan 0.000 0.469 134 T N -5.254 109.154 114.554 -0.243 0.000 3.016 134 T HA 0.269 4.617 4.350 -0.002 0.000 0.271 134 T C 1.248 175.318 174.700 -1.051 0.000 0.968 134 T CA 0.351 62.175 62.100 -0.460 0.000 0.891 134 T CB 0.798 69.530 68.868 -0.225 0.000 1.149 134 T HN 0.191 nan 8.240 nan 0.000 0.524 135 G N 2.052 109.837 108.800 -1.690 0.000 2.162 135 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.260 135 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.260 135 G C -0.001 174.419 174.900 -0.801 0.000 0.976 135 G CA 0.371 44.357 45.100 -1.856 0.000 0.655 135 G HN 0.819 nan 8.290 nan 0.000 0.533 136 K N 0.855 120.919 120.400 -0.560 0.000 2.412 136 K HA 0.374 4.693 4.320 -0.002 0.000 0.281 136 K C 0.756 177.147 176.600 -0.348 0.000 1.027 136 K CA -0.510 55.575 56.287 -0.336 0.000 0.989 136 K CB 0.062 32.415 32.500 -0.245 0.000 0.935 136 K HN 0.317 nan 8.250 nan 0.000 0.475 137 I N 4.888 125.286 120.570 -0.287 0.000 2.471 137 I HA -0.073 4.096 4.170 -0.002 0.000 0.286 137 I C 1.124 177.102 176.117 -0.232 0.000 1.079 137 I CA -0.311 60.809 61.300 -0.300 0.000 1.398 137 I CB 0.688 38.548 38.000 -0.232 0.000 1.403 137 I HN 0.651 nan 8.210 nan 0.000 0.530 138 N N 6.311 124.839 118.700 -0.288 0.000 2.387 138 N HA 0.107 4.846 4.740 -0.002 0.000 0.176 138 N C -0.624 174.893 175.510 0.010 0.000 1.022 138 N CA 0.663 53.615 53.050 -0.164 0.000 0.883 138 N CB 0.453 38.823 38.487 -0.196 0.000 1.019 138 N HN 0.691 nan 8.380 nan 0.000 0.435 139 W N -0.364 120.853 121.300 -0.138 0.000 3.275 139 W HA 0.534 5.193 4.660 -0.001 0.000 0.306 139 W C -1.547 174.887 176.519 -0.141 0.000 1.259 139 W CA -0.573 56.696 57.345 -0.127 0.000 1.194 139 W CB 0.690 30.074 29.460 -0.127 0.000 1.375 139 W HN -0.232 nan 8.180 nan 0.000 0.564 140 E N 2.097 122.444 120.200 0.244 0.000 2.294 140 E HA 0.475 4.824 4.350 -0.002 0.000 0.272 140 E C -1.686 174.971 176.600 0.095 0.000 0.896 140 E CA -0.555 55.917 56.400 0.121 0.000 0.802 140 E CB 2.530 32.256 29.700 0.043 0.000 1.267 140 E HN 0.581 nan 8.360 nan 0.000 0.406 141 V N 0.600 120.549 119.914 0.058 0.000 3.001 141 V HA 0.630 4.749 4.120 -0.002 0.000 0.314 141 V C -0.531 175.459 176.094 -0.173 0.000 1.099 141 V CA -0.915 61.334 62.300 -0.086 0.000 0.989 141 V CB 1.860 33.609 31.823 -0.122 0.000 1.040 141 V HN 0.668 nan 8.190 nan 0.000 0.434 142 E N 1.328 121.416 120.200 -0.186 0.000 2.283 142 E HA 0.510 4.859 4.350 -0.002 0.000 0.278 142 E C -0.068 176.520 176.600 -0.021 0.000 1.027 142 E CA -0.432 55.876 56.400 -0.154 0.000 0.843 142 E CB 2.083 31.697 29.700 -0.143 0.000 1.062 142 E HN 0.580 nan 8.360 nan 0.000 0.401 143 V N 1.274 121.204 119.914 0.027 0.000 3.090 143 V HA 0.076 4.194 4.120 -0.002 0.000 0.237 143 V C 0.191 176.348 176.094 0.105 0.000 1.209 143 V CA 0.299 62.665 62.300 0.110 0.000 1.209 143 V CB 0.667 32.536 31.823 0.076 0.000 0.971 143 V HN 0.736 nan 8.190 nan 0.000 0.477 144 c N 0.087 118.741 118.600 0.090 0.000 2.889 144 c HA 0.729 5.298 4.570 -0.002 0.000 0.307 144 c C -0.965 173.174 174.090 0.081 0.000 1.251 144 c CA -0.767 55.615 56.329 0.087 0.000 1.593 144 c CB 1.780 44.344 42.510 0.090 0.000 2.104 144 c HN 0.473 nan 8.230 nan 0.000 0.476 145 D N 0.538 120.979 120.400 0.069 0.000 2.462 145 D HA 0.405 5.044 4.640 -0.002 0.000 0.245 145 D C -1.953 174.372 176.300 0.042 0.000 1.122 145 D CA -1.916 52.118 54.000 0.057 0.000 0.864 145 D CB 1.629 42.457 40.800 0.047 0.000 1.098 145 D HN 0.100 nan 8.370 nan 0.000 0.541 146 P HA -0.107 nan 4.420 nan 0.000 0.221 146 P C 0.750 178.048 177.300 -0.003 0.000 1.145 146 P CA 1.066 64.178 63.100 0.020 0.000 0.795 146 P CB 0.330 32.053 31.700 0.038 0.000 0.775 147 K N -0.569 119.834 120.400 0.006 0.000 2.211 147 K HA -0.037 4.282 4.320 -0.002 0.000 0.203 147 K C 1.540 178.123 176.600 -0.029 0.000 1.050 147 K CA 1.317 57.597 56.287 -0.011 0.000 0.945 147 K CB -0.295 32.202 32.500 -0.004 0.000 0.732 147 K HN 0.172 nan 8.250 nan 0.000 0.451 148 V N -3.532 116.372 119.914 -0.017 0.000 3.483 148 V HA 0.420 4.539 4.120 -0.002 0.000 0.301 148 V C 0.747 176.824 176.094 -0.028 0.000 1.389 148 V CA 0.301 62.591 62.300 -0.017 0.000 1.101 148 V CB 0.050 31.884 31.823 0.020 0.000 0.971 148 V HN 0.334 nan 8.190 nan 0.000 0.434 149 G N 0.034 108.801 108.800 -0.055 0.000 2.134 149 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.209 149 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.209 149 G C 0.161 175.017 174.900 -0.074 0.000 0.993 149 G CA 0.261 45.296 45.100 -0.108 0.000 0.669 149 G HN 0.947 nan 8.290 nan 0.000 0.519 150 S N 0.716 116.406 115.700 -0.016 0.000 2.429 150 S HA 0.794 5.263 4.470 -0.002 0.000 0.302 150 S C 0.376 174.994 174.600 0.030 0.000 1.115 150 S CA 0.749 58.961 58.200 0.021 0.000 1.095 150 S CB 1.050 64.283 63.200 0.054 0.000 0.987 150 S HN 1.348 nan 8.310 nan 0.000 0.474 151 T N 2.189 116.762 114.554 0.032 0.000 2.841 151 T HA 0.716 5.065 4.350 -0.002 0.000 0.296 151 T C -1.311 173.430 174.700 0.067 0.000 1.166 151 T CA -0.854 61.275 62.100 0.048 0.000 1.007 151 T CB 1.093 69.973 68.868 0.021 0.000 1.253 151 T HN 0.357 nan 8.240 nan 0.000 0.511 152 L N 1.700 122.974 121.223 0.085 0.000 2.346 152 L HA 0.743 5.082 4.340 -0.002 0.000 0.276 152 L C 1.090 178.018 176.870 0.097 0.000 1.006 152 L CA 0.314 55.211 54.840 0.095 0.000 0.817 152 L CB 2.056 44.171 42.059 0.094 0.000 1.272 152 L HN 1.210 nan 8.230 nan 0.000 0.421 153 T N -1.174 113.441 114.554 0.101 0.000 3.154 153 T HA 0.148 4.497 4.350 -0.002 0.000 0.258 153 T C 0.356 175.115 174.700 0.097 0.000 0.899 153 T CA 0.005 62.169 62.100 0.106 0.000 0.908 153 T CB -0.077 68.846 68.868 0.092 0.000 1.260 153 T HN 0.529 nan 8.240 nan 0.000 0.521 154 Q N 1.637 121.492 119.800 0.091 0.000 2.396 154 Q HA 0.717 5.056 4.340 -0.002 0.000 0.221 154 Q C -0.081 175.930 176.000 0.019 0.000 1.025 154 Q CA -0.708 55.093 55.803 -0.004 0.000 0.946 154 Q CB 0.565 29.291 28.738 -0.021 0.000 1.224 154 Q HN 0.371 nan 8.270 nan 0.000 0.539 155 A N 1.677 124.484 122.820 -0.022 0.000 2.366 155 A HA 0.485 4.804 4.320 -0.002 0.000 0.272 155 A C -2.197 175.502 177.584 0.192 0.000 1.135 155 A CA -1.664 50.437 52.037 0.107 0.000 0.804 155 A CB -0.198 18.942 19.000 0.234 0.000 1.064 155 A HN 0.621 nan 8.150 nan 0.000 0.499 156 P HA 0.234 nan 4.420 nan 0.000 0.269 156 P C -0.852 176.541 177.300 0.156 0.000 1.217 156 P CA 0.206 63.366 63.100 0.099 0.000 0.783 156 P CB 0.267 31.980 31.700 0.021 0.000 0.898 157 F N 1.324 121.165 119.950 -0.182 0.000 2.529 157 F HA 0.459 4.985 4.527 -0.002 0.000 0.320 157 F C -1.120 174.533 175.800 -0.246 0.000 1.118 157 F CA -0.754 57.119 58.000 -0.212 0.000 0.915 157 F CB 1.442 40.181 39.000 -0.436 0.000 1.161 157 F HN -0.045 nan 8.300 nan 0.000 0.445 158 V N 4.775 124.371 119.914 -0.531 0.000 2.459 158 V HA 0.892 5.011 4.120 -0.002 0.000 0.295 158 V C -0.655 175.168 176.094 -0.452 0.000 1.029 158 V CA -0.599 61.475 62.300 -0.376 0.000 0.874 158 V CB 1.342 33.021 31.823 -0.240 0.000 0.985 158 V HN 0.965 nan 8.190 nan 0.000 0.438 159 A N 4.321 126.934 122.820 -0.346 0.000 2.485 159 A HA 0.719 5.038 4.320 -0.002 0.000 0.285 159 A C -0.239 177.150 177.584 -0.326 0.000 1.045 159 A CA -0.460 51.313 52.037 -0.440 0.000 0.792 159 A CB 1.015 19.513 19.000 -0.838 0.000 1.307 159 A HN 0.775 nan 8.150 nan 0.000 0.406 160 K N 0.105 120.383 120.400 -0.202 0.000 2.443 160 K HA -0.206 4.113 4.320 -0.002 0.000 0.175 160 K C -0.545 175.998 176.600 -0.095 0.000 1.379 160 K CA 1.952 58.176 56.287 -0.104 0.000 0.413 160 K CB -0.860 31.590 32.500 -0.084 0.000 0.695 160 K HN 0.753 nan 8.250 nan 0.000 0.754 161 D N 0.574 120.922 120.400 -0.088 0.000 2.427 161 D HA 0.134 4.773 4.640 -0.002 0.000 0.224 161 D C -0.106 176.126 176.300 -0.114 0.000 1.157 161 D CA 0.297 54.247 54.000 -0.083 0.000 0.828 161 D CB 0.819 41.584 40.800 -0.060 0.000 0.974 161 D HN 0.424 nan 8.370 nan 0.000 0.498 162 T N -1.762 112.701 114.554 -0.152 0.000 2.906 162 T HA 0.566 4.915 4.350 -0.002 0.000 0.295 162 T C -1.165 173.409 174.700 -0.211 0.000 1.061 162 T CA -0.962 61.021 62.100 -0.196 0.000 1.000 162 T CB 2.159 70.886 68.868 -0.235 0.000 1.103 162 T HN -0.123 nan 8.240 nan 0.000 0.486 163 V N 5.328 125.133 119.914 -0.182 0.000 2.444 163 V HA 0.680 4.799 4.120 -0.002 0.000 0.294 163 V C -1.626 174.354 176.094 -0.189 0.000 1.022 163 V CA -0.926 61.290 62.300 -0.140 0.000 0.850 163 V CB 0.963 32.782 31.823 -0.006 0.000 0.992 163 V HN 0.857 nan 8.190 nan 0.000 0.426 164 L N 7.344 128.374 121.223 -0.322 0.000 2.307 164 L HA 0.755 5.094 4.340 -0.002 0.000 0.282 164 L C -0.124 176.613 176.870 -0.221 0.000 1.051 164 L CA -0.111 54.457 54.840 -0.454 0.000 0.804 164 L CB 1.199 42.715 42.059 -0.904 0.000 1.197 164 L HN 0.947 nan 8.230 nan 0.000 0.431 165 M N 2.032 121.592 119.600 -0.067 0.000 2.294 165 M HA 0.677 5.155 4.480 -0.002 0.000 0.280 165 M C -0.836 175.524 176.300 0.100 0.000 1.085 165 M CA -0.118 55.233 55.300 0.086 0.000 0.969 165 M CB 2.241 34.913 32.600 0.122 0.000 1.770 165 M HN 0.556 nan 8.290 nan 0.000 0.485 166 G N 2.778 111.663 108.800 0.143 0.000 2.524 166 G HA2 0.669 4.628 3.960 -0.002 0.000 0.310 166 G HA3 0.669 4.628 3.960 -0.002 0.000 0.310 166 G C -1.051 173.933 174.900 0.140 0.000 1.279 166 G CA -0.668 44.499 45.100 0.111 0.000 0.974 166 G HN 0.959 nan 8.290 nan 0.000 0.484 167 c N 0.207 118.887 118.600 0.133 0.000 2.500 167 c HA 0.742 5.310 4.570 -0.002 0.000 0.367 167 c C 0.964 175.156 174.090 0.169 0.000 1.283 167 c CA -0.455 55.954 56.329 0.134 0.000 2.456 167 c CB 0.884 43.462 42.510 0.113 0.000 2.457 167 c HN 0.666 nan 8.230 nan 0.000 0.632 168 S N -0.345 115.426 115.700 0.119 0.000 2.638 168 S HA 0.778 5.247 4.470 -0.002 0.000 0.298 168 S C 0.693 175.305 174.600 0.021 0.000 1.111 168 S CA 0.369 58.606 58.200 0.061 0.000 1.027 168 S CB 1.551 64.716 63.200 -0.058 0.000 1.064 168 S HN 1.372 nan 8.310 nan 0.000 0.525 169 G N -0.200 108.596 108.800 -0.007 0.000 2.789 169 G HA2 0.048 4.007 3.960 -0.002 0.000 0.218 169 G HA3 0.048 4.007 3.960 -0.002 0.000 0.218 169 G C 0.707 175.637 174.900 0.050 0.000 0.980 169 G CA 0.253 45.339 45.100 -0.024 0.000 0.848 169 G HN 0.846 nan 8.290 nan 0.000 0.591 170 A N 0.452 123.354 122.820 0.138 0.000 2.024 170 A HA 0.091 4.410 4.320 -0.002 0.000 0.220 170 A C 1.888 179.599 177.584 0.212 0.000 1.164 170 A CA 2.293 54.469 52.037 0.231 0.000 0.643 170 A CB -0.214 18.984 19.000 0.330 0.000 0.806 170 A HN 0.384 nan 8.150 nan 0.000 0.451 171 E N -1.011 119.258 120.200 0.115 0.000 2.472 171 E HA 0.014 4.363 4.350 -0.002 0.000 0.200 171 E C 0.443 177.020 176.600 -0.037 0.000 1.046 171 E CA 0.555 56.981 56.400 0.044 0.000 0.871 171 E CB -0.076 29.641 29.700 0.029 0.000 0.806 171 E HN 0.561 nan 8.360 nan 0.000 0.533 172 L N -1.573 119.618 121.223 -0.054 0.000 3.168 172 L HA 0.388 4.727 4.340 -0.002 0.000 0.277 172 L C 1.078 178.075 176.870 0.212 0.000 1.245 172 L CA 0.191 55.005 54.840 -0.043 0.000 1.035 172 L CB 0.737 42.606 42.059 -0.316 0.000 1.399 172 L HN 0.078 nan 8.230 nan 0.000 0.580 173 G N -0.398 108.602 108.800 0.333 0.000 2.153 173 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.252 173 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.252 173 G C 0.317 175.293 174.900 0.126 0.000 0.994 173 G CA 0.181 45.460 45.100 0.298 0.000 0.698 173 G HN 0.150 nan 8.290 nan 0.000 0.521 174 V N 0.795 120.791 119.914 0.138 0.000 2.585 174 V HA 0.243 4.362 4.120 -0.002 0.000 0.296 174 V C 1.299 177.486 176.094 0.155 0.000 1.035 174 V CA 0.172 62.544 62.300 0.121 0.000 1.084 174 V CB 1.271 33.163 31.823 0.115 0.000 0.953 174 V HN 0.501 nan 8.190 nan 0.000 0.483 175 R N 3.767 124.355 120.500 0.145 0.000 2.216 175 R HA 0.441 4.779 4.340 -0.002 0.000 0.332 175 R C 0.469 176.954 176.300 0.308 0.000 1.056 175 R CA -0.201 56.017 56.100 0.196 0.000 0.901 175 R CB 0.557 30.926 30.300 0.115 0.000 1.039 175 R HN 0.910 nan 8.270 nan 0.000 0.456 176 G N 2.186 111.177 108.800 0.319 0.000 2.544 176 G HA2 0.454 4.413 3.960 -0.002 0.000 0.242 176 G HA3 0.454 4.413 3.960 -0.002 0.000 0.242 176 G C -0.984 174.095 174.900 0.299 0.000 1.247 176 G CA -0.009 45.274 45.100 0.305 0.000 0.840 176 G HN 0.785 nan 8.290 nan 0.000 0.578 177 A N 0.355 123.253 122.820 0.130 0.000 2.594 177 A HA 0.582 4.901 4.320 -0.002 0.000 0.296 177 A C -0.945 176.577 177.584 -0.104 0.000 1.061 177 A CA -0.427 51.559 52.037 -0.085 0.000 0.689 177 A CB 1.657 20.334 19.000 -0.539 0.000 1.280 177 A HN 1.847 nan 8.150 nan 0.000 0.406 178 V N 1.812 121.640 119.914 -0.144 0.000 2.407 178 V HA 0.556 4.675 4.120 -0.002 0.000 0.278 178 V C -0.556 175.419 176.094 -0.199 0.000 1.037 178 V CA -0.474 61.735 62.300 -0.150 0.000 0.900 178 V CB 0.918 32.615 31.823 -0.211 0.000 0.983 178 V HN 0.871 nan 8.190 nan 0.000 0.459 179 N N 5.298 123.838 118.700 -0.267 0.000 2.400 179 N HA 0.769 5.508 4.740 -0.002 0.000 0.288 179 N C -0.752 174.346 175.510 -0.686 0.000 1.024 179 N CA -0.200 52.564 53.050 -0.477 0.000 0.894 179 N CB 1.918 40.229 38.487 -0.293 0.000 1.173 179 N HN 0.941 nan 8.380 nan 0.000 0.487 180 A N 2.061 124.175 122.820 -1.177 0.000 2.318 180 A HA 0.751 5.070 4.320 -0.002 0.000 0.317 180 A C -1.291 175.629 177.584 -1.106 0.000 1.159 180 A CA -0.474 50.821 52.037 -1.237 0.000 0.799 180 A CB 0.144 17.842 19.000 -2.170 0.000 1.194 180 A HN 0.592 nan 8.150 nan 0.000 0.479 181 F N 0.173 119.802 119.950 -0.535 0.000 2.577 181 F HA 0.379 4.905 4.527 -0.001 0.000 0.318 181 F C 0.183 175.743 175.800 -0.400 0.000 1.065 181 F CA -0.572 57.160 58.000 -0.447 0.000 0.929 181 F CB 1.954 40.720 39.000 -0.389 0.000 1.237 181 F HN 0.670 nan 8.300 nan 0.000 0.468 182 D N 1.636 121.906 120.400 -0.217 0.000 2.371 182 D HA 0.110 4.749 4.640 -0.002 0.000 0.256 182 D C 1.012 177.177 176.300 -0.226 0.000 1.193 182 D CA -0.092 53.765 54.000 -0.238 0.000 0.881 182 D CB 0.965 41.608 40.800 -0.261 0.000 1.143 182 D HN 0.488 nan 8.370 nan 0.000 0.473 183 L N 4.670 125.842 121.223 -0.085 0.000 2.079 183 L HA -0.145 4.194 4.340 -0.002 0.000 0.210 183 L C 1.521 178.509 176.870 0.197 0.000 1.081 183 L CA 1.868 56.751 54.840 0.072 0.000 0.752 183 L CB -0.286 41.765 42.059 -0.013 0.000 0.896 183 L HN 0.456 nan 8.230 nan 0.000 0.433 184 K N -1.682 118.736 120.400 0.030 0.000 2.262 184 K HA 0.061 4.380 4.320 -0.002 0.000 0.200 184 K C 1.567 178.144 176.600 -0.039 0.000 1.049 184 K CA 1.315 57.637 56.287 0.059 0.000 0.979 184 K CB 0.017 32.509 32.500 -0.014 0.000 0.773 184 K HN 0.568 nan 8.250 nan 0.000 0.474 185 T N -4.441 109.893 114.554 -0.367 0.000 2.958 185 T HA 0.229 4.578 4.350 -0.002 0.000 0.256 185 T C 1.448 175.451 174.700 -1.163 0.000 0.983 185 T CA 0.319 62.089 62.100 -0.551 0.000 0.924 185 T CB 0.840 69.532 68.868 -0.294 0.000 1.136 185 T HN 0.226 nan 8.240 nan 0.000 0.506 186 G N 1.957 109.772 108.800 -1.642 0.000 2.162 186 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.260 186 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.260 186 G C -0.142 174.361 174.900 -0.661 0.000 0.976 186 G CA 0.419 44.350 45.100 -1.949 0.000 0.655 186 G HN 1.006 nan 8.290 nan 0.000 0.533 187 E N 0.069 120.011 120.200 -0.430 0.000 2.354 187 E HA 0.479 4.828 4.350 -0.002 0.000 0.269 187 E C 0.502 176.998 176.600 -0.173 0.000 1.036 187 E CA -0.991 55.285 56.400 -0.207 0.000 0.876 187 E CB 0.569 30.148 29.700 -0.201 0.000 1.009 187 E HN 0.356 nan 8.360 nan 0.000 0.416 188 L N 4.603 125.705 121.223 -0.202 0.000 2.455 188 L HA 0.068 4.407 4.340 -0.002 0.000 0.272 188 L C 0.512 177.120 176.870 -0.435 0.000 1.174 188 L CA 0.732 55.265 54.840 -0.511 0.000 0.869 188 L CB 0.575 42.394 42.059 -0.400 0.000 1.130 188 L HN 0.682 nan 8.230 nan 0.000 0.474 189 K N 5.356 125.395 120.400 -0.602 0.000 2.190 189 K HA 0.215 4.534 4.320 -0.002 0.000 0.202 189 K C -0.644 175.827 176.600 -0.215 0.000 1.045 189 K CA 1.011 57.053 56.287 -0.407 0.000 0.976 189 K CB 0.235 32.435 32.500 -0.499 0.000 0.849 189 K HN 0.765 nan 8.250 nan 0.000 0.468 190 W N -0.083 121.040 121.300 -0.296 0.000 2.881 190 W HA 0.407 5.066 4.660 -0.002 0.000 0.380 190 W C -1.863 174.462 176.519 -0.324 0.000 1.170 190 W CA -0.948 56.248 57.345 -0.248 0.000 1.171 190 W CB 0.716 30.069 29.460 -0.178 0.000 1.464 190 W HN -0.185 nan 8.180 nan 0.000 0.574 191 R N 1.070 121.686 120.500 0.194 0.000 2.548 191 R HA 0.661 5.000 4.340 -0.002 0.000 0.280 191 R C -1.883 174.405 176.300 -0.020 0.000 1.061 191 R CA -0.365 55.702 56.100 -0.055 0.000 0.915 191 R CB 1.894 31.984 30.300 -0.349 0.000 1.210 191 R HN 0.741 nan 8.270 nan 0.000 0.442 192 A N 5.125 127.931 122.820 -0.023 0.000 2.293 192 A HA 0.530 4.849 4.320 -0.002 0.000 0.312 192 A C -1.087 176.401 177.584 -0.160 0.000 1.309 192 A CA -0.592 51.386 52.037 -0.098 0.000 0.839 192 A CB 0.153 19.084 19.000 -0.115 0.000 1.155 192 A HN 0.553 nan 8.150 nan 0.000 0.501 193 F N 1.319 121.257 119.950 -0.020 0.000 2.406 193 F HA 0.398 4.924 4.527 -0.002 0.000 0.327 193 F C 1.502 177.328 175.800 0.043 0.000 1.153 193 F CA 0.831 58.850 58.000 0.032 0.000 1.218 193 F CB 1.337 40.368 39.000 0.051 0.000 1.215 193 F HN 0.611 nan 8.300 nan 0.000 0.570 194 A N 0.403 123.459 122.820 0.393 0.000 2.267 194 A HA 0.236 4.554 4.320 -0.002 0.000 0.213 194 A C 0.618 178.494 177.584 0.485 0.000 1.192 194 A CA 0.866 53.164 52.037 0.434 0.000 0.851 194 A CB -0.530 18.750 19.000 0.466 0.000 0.881 194 A HN 0.703 nan 8.150 nan 0.000 0.494 195 T N -4.885 109.884 114.554 0.359 0.000 2.883 195 T HA 0.650 4.999 4.350 -0.002 0.000 0.296 195 T C 0.206 174.889 174.700 -0.028 0.000 1.117 195 T CA 0.315 62.554 62.100 0.233 0.000 1.006 195 T CB 1.446 70.421 68.868 0.178 0.000 1.191 195 T HN 1.970 nan 8.240 nan 0.000 0.508 196 G N 1.548 110.116 108.800 -0.387 0.000 2.451 196 G HA2 0.163 4.122 3.960 -0.002 0.000 0.208 196 G HA3 0.163 4.122 3.960 -0.002 0.000 0.208 196 G C 0.027 174.634 174.900 -0.487 0.000 1.248 196 G CA 0.067 44.584 45.100 -0.972 0.000 0.989 196 G HN 2.152 nan 8.290 nan 0.000 0.559 197 S N 0.344 115.786 115.700 -0.430 0.000 2.584 197 S HA 0.395 4.864 4.470 -0.002 0.000 0.270 197 S C 1.031 175.596 174.600 -0.059 0.000 1.346 197 S CA 0.781 58.868 58.200 -0.189 0.000 1.018 197 S CB 1.194 64.299 63.200 -0.159 0.000 0.899 197 S HN 0.619 nan 8.310 nan 0.000 0.542 198 D N 0.919 121.323 120.400 0.006 0.000 2.218 198 D HA -0.109 4.530 4.640 -0.002 0.000 0.204 198 D C 0.948 177.239 176.300 -0.015 0.000 0.976 198 D CA 1.047 55.070 54.000 0.039 0.000 0.853 198 D CB -0.343 40.541 40.800 0.141 0.000 0.939 198 D HN 0.587 nan 8.370 nan 0.000 0.481 199 D N 0.364 120.753 120.400 -0.019 0.000 2.144 199 D HA -0.108 4.530 4.640 -0.002 0.000 0.200 199 D C 2.274 178.575 176.300 0.001 0.000 0.978 199 D CA 1.211 55.197 54.000 -0.024 0.000 0.833 199 D CB -0.075 40.712 40.800 -0.021 0.000 0.961 199 D HN 0.204 nan 8.370 nan 0.000 0.470 200 S N -0.378 115.337 115.700 0.024 0.000 2.395 200 S HA -0.061 4.408 4.470 -0.002 0.000 0.225 200 S C 2.042 176.738 174.600 0.160 0.000 1.027 200 S CA 0.637 58.924 58.200 0.144 0.000 0.965 200 S CB -0.351 62.902 63.200 0.089 0.000 0.812 200 S HN 0.051 nan 8.310 nan 0.000 0.482 201 V N 1.869 121.814 119.914 0.052 0.000 2.970 201 V HA 0.134 4.253 4.120 -0.002 0.000 0.260 201 V C 0.711 176.687 176.094 -0.196 0.000 1.100 201 V CA 0.738 63.022 62.300 -0.028 0.000 1.122 201 V CB -1.521 30.324 31.823 0.036 0.000 0.721 201 V HN 0.572 nan 8.190 nan 0.000 0.483 202 R N 0.046 120.448 120.500 -0.164 0.000 2.992 202 R HA -0.167 4.172 4.340 -0.002 0.000 0.263 202 R C -0.677 175.439 176.300 -0.307 0.000 0.902 202 R CA 0.133 56.096 56.100 -0.229 0.000 0.667 202 R CB -1.718 28.403 30.300 -0.298 0.000 1.504 202 R HN 0.403 nan 8.270 nan 0.000 0.489 203 L N 1.412 122.478 121.223 -0.262 0.000 2.289 203 L HA 0.588 4.926 4.340 -0.002 0.000 0.285 203 L C 1.159 177.984 176.870 -0.074 0.000 1.049 203 L CA -0.612 54.022 54.840 -0.344 0.000 0.804 203 L CB 1.523 43.320 42.059 -0.437 0.000 1.195 203 L HN 0.481 nan 8.230 nan 0.000 0.428 204 A N 2.814 125.629 122.820 -0.008 0.000 2.313 204 A HA 0.233 4.552 4.320 -0.002 0.000 0.261 204 A C 1.069 178.796 177.584 0.238 0.000 1.090 204 A CA -0.319 51.762 52.037 0.073 0.000 0.807 204 A CB 0.422 19.456 19.000 0.058 0.000 1.055 204 A HN 0.847 nan 8.150 nan 0.000 0.492 205 K N 0.394 120.887 120.400 0.156 0.000 2.127 205 K HA -0.159 4.160 4.320 -0.002 0.000 0.208 205 K C 0.555 177.344 176.600 0.314 0.000 1.047 205 K CA 2.057 58.444 56.287 0.167 0.000 0.927 205 K CB 0.002 32.538 32.500 0.059 0.000 0.716 205 K HN 0.833 nan 8.250 nan 0.000 0.450 206 D N -0.489 120.059 120.400 0.247 0.000 2.615 206 D HA -0.048 4.590 4.640 -0.002 0.000 0.236 206 D C -0.336 176.086 176.300 0.204 0.000 1.233 206 D CA -0.590 53.538 54.000 0.212 0.000 0.829 206 D CB -0.702 40.168 40.800 0.115 0.000 1.024 206 D HN -0.024 nan 8.370 nan 0.000 0.490 207 F N 2.522 122.516 119.950 0.073 0.000 2.602 207 F HA 0.097 4.623 4.527 -0.002 0.000 0.385 207 F C 0.799 176.519 175.800 -0.133 0.000 1.063 207 F CA -0.109 57.844 58.000 -0.079 0.000 1.233 207 F CB 0.122 38.995 39.000 -0.211 0.000 1.067 207 F HN -0.065 nan 8.300 nan 0.000 0.564 208 N N 2.097 120.484 118.700 -0.521 0.000 2.714 208 N HA -0.275 4.464 4.740 -0.002 0.000 0.250 208 N C 1.437 176.775 175.510 -0.286 0.000 1.117 208 N CA 1.151 53.895 53.050 -0.509 0.000 0.719 208 N CB -1.479 36.538 38.487 -0.783 0.000 1.081 208 N HN 0.728 nan 8.380 nan 0.000 0.557 209 S N -1.519 114.092 115.700 -0.148 0.000 2.419 209 S HA -0.062 4.407 4.470 -0.002 0.000 0.235 209 S C 1.846 176.374 174.600 -0.120 0.000 1.019 209 S CA 1.047 59.197 58.200 -0.084 0.000 0.982 209 S CB -0.113 63.078 63.200 -0.015 0.000 0.789 209 S HN 0.515 nan 8.310 nan 0.000 0.490 210 A N 1.513 124.232 122.820 -0.168 0.000 2.178 210 A HA 0.271 4.590 4.320 -0.002 0.000 0.211 210 A C 0.844 178.275 177.584 -0.255 0.000 1.157 210 A CA 0.082 52.006 52.037 -0.189 0.000 0.780 210 A CB -0.053 18.825 19.000 -0.204 0.000 0.828 210 A HN 0.582 nan 8.150 nan 0.000 0.476 211 N N -0.130 118.354 118.700 -0.361 0.000 2.711 211 N HA 0.134 4.872 4.740 -0.002 0.000 0.263 211 N C -2.567 172.697 175.510 -0.410 0.000 1.667 211 N CA -0.826 51.918 53.050 -0.509 0.000 0.785 211 N CB 1.282 38.965 38.487 -1.341 0.000 1.231 211 N HN 0.126 nan 8.380 nan 0.000 0.503 212 P HA -0.199 nan 4.420 nan 0.000 0.218 212 P C 1.137 178.443 177.300 0.010 0.000 1.146 212 P CA 1.461 64.522 63.100 -0.064 0.000 0.813 212 P CB -0.070 31.622 31.700 -0.014 0.000 0.778 213 H N -2.581 116.418 119.070 -0.118 0.000 2.545 213 H HA -0.067 4.488 4.556 -0.002 0.000 0.282 213 H C 1.344 176.753 175.328 0.134 0.000 1.020 213 H CA 0.586 56.629 56.048 -0.007 0.000 1.243 213 H CB -1.370 28.390 29.762 -0.003 0.000 1.377 213 H HN 0.137 nan 8.280 nan 0.000 0.581 214 Y N 1.678 121.754 120.300 -0.373 0.000 2.516 214 Y HA 0.264 4.813 4.550 -0.002 0.000 0.291 214 Y C 1.642 177.531 175.900 -0.019 0.000 1.131 214 Y CA 0.405 58.368 58.100 -0.229 0.000 1.281 214 Y CB -0.233 38.110 38.460 -0.194 0.000 1.013 214 Y HN 0.532 nan 8.280 nan 0.000 0.554 215 G N -0.108 108.775 108.800 0.137 0.000 2.650 215 G HA2 -0.102 3.857 3.960 -0.002 0.000 0.686 215 G HA3 -0.102 3.857 3.960 -0.002 0.000 0.686 215 G C -0.410 174.612 174.900 0.204 0.000 1.205 215 G CA -0.317 44.880 45.100 0.163 0.000 0.781 215 G HN 0.200 nan 8.290 nan 0.000 0.648 216 Q N -0.620 119.272 119.800 0.154 0.000 2.489 216 Q HA 0.606 4.945 4.340 -0.002 0.000 0.202 216 Q C 0.062 176.107 176.000 0.076 0.000 0.853 216 Q CA -0.305 55.469 55.803 -0.049 0.000 0.539 216 Q CB 0.587 29.115 28.738 -0.350 0.000 3.308 216 Q HN 0.523 nan 8.270 nan 0.000 0.362 217 F N -0.054 120.101 119.950 0.341 0.000 2.379 217 F HA 0.479 5.005 4.527 -0.002 0.000 0.332 217 F C 1.211 177.127 175.800 0.193 0.000 1.096 217 F CA 0.218 58.371 58.000 0.255 0.000 1.105 217 F CB 1.151 40.246 39.000 0.160 0.000 1.189 217 F HN 0.626 nan 8.300 nan 0.000 0.515 218 G N 1.434 110.445 108.800 0.352 0.000 2.168 218 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.263 218 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.263 218 G C 0.700 175.686 174.900 0.144 0.000 0.977 218 G CA 0.419 45.636 45.100 0.194 0.000 0.659 218 G HN 0.639 nan 8.290 nan 0.000 0.533 219 L N 0.297 121.632 121.223 0.186 0.000 2.492 219 L HA 0.231 4.570 4.340 -0.002 0.000 0.223 219 L C 2.583 179.448 176.870 -0.008 0.000 1.132 219 L CA 0.892 55.748 54.840 0.027 0.000 0.850 219 L CB -0.144 41.855 42.059 -0.100 0.000 0.966 219 L HN 0.301 nan 8.230 nan 0.000 0.454 220 G N -1.391 107.477 108.800 0.114 0.000 3.026 220 G HA2 -0.042 3.917 3.960 -0.002 0.000 0.208 220 G HA3 -0.042 3.917 3.960 -0.002 0.000 0.208 220 G C 1.236 176.117 174.900 -0.031 0.000 1.169 220 G CA 0.597 45.783 45.100 0.144 0.000 0.788 220 G HN 0.178 nan 8.290 nan 0.000 0.533 221 T N -1.243 113.287 114.554 -0.040 0.000 3.177 221 T HA 0.151 4.500 4.350 -0.002 0.000 0.262 221 T C 2.002 176.772 174.700 0.117 0.000 0.959 221 T CA 0.044 62.029 62.100 -0.191 0.000 0.996 221 T CB 0.175 68.852 68.868 -0.319 0.000 1.185 221 T HN 0.171 nan 8.240 nan 0.000 0.486 222 K N 1.308 121.757 120.400 0.083 0.000 2.211 222 K HA -0.021 4.298 4.320 -0.002 0.000 0.203 222 K C 1.399 178.045 176.600 0.076 0.000 1.050 222 K CA 1.510 57.846 56.287 0.082 0.000 0.945 222 K CB 0.109 32.639 32.500 0.049 0.000 0.732 222 K HN 0.396 nan 8.250 nan 0.000 0.451 223 T N -1.958 112.632 114.554 0.061 0.000 3.312 223 T HA 0.125 4.474 4.350 -0.002 0.000 0.251 223 T C -0.407 174.204 174.700 -0.147 0.000 1.012 223 T CA -0.597 61.447 62.100 -0.093 0.000 0.925 223 T CB -0.315 68.397 68.868 -0.260 0.000 1.049 223 T HN 0.082 nan 8.240 nan 0.000 0.583 224 W N 0.202 121.540 121.300 0.064 0.000 3.032 224 W HA 0.594 5.253 4.660 -0.002 0.000 0.341 224 W C -0.496 176.097 176.519 0.123 0.000 1.202 224 W CA -1.145 56.280 57.345 0.133 0.000 1.132 224 W CB 1.406 31.026 29.460 0.266 0.000 1.465 224 W HN 0.009 nan 8.180 nan 0.000 0.576 225 E N 1.231 121.655 120.200 0.374 0.000 2.113 225 E HA 0.486 4.835 4.350 -0.002 0.000 0.273 225 E C 0.727 177.456 176.600 0.216 0.000 0.924 225 E CA 0.457 56.991 56.400 0.224 0.000 0.764 225 E CB 0.647 30.436 29.700 0.149 0.000 1.104 225 E HN 0.642 nan 8.360 nan 0.000 0.406 226 G N 4.928 113.843 108.800 0.192 0.000 2.550 226 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.277 226 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.277 226 G C 0.338 175.317 174.900 0.130 0.000 1.190 226 G CA 0.296 45.478 45.100 0.136 0.000 0.971 226 G HN 0.673 nan 8.290 nan 0.000 0.559 227 D N 1.532 121.870 120.400 -0.103 0.000 2.319 227 D HA 0.466 5.105 4.640 -0.002 0.000 0.230 227 D C 2.250 178.117 176.300 -0.722 0.000 1.094 227 D CA 1.225 54.905 54.000 -0.533 0.000 0.856 227 D CB -0.307 40.237 40.800 -0.427 0.000 0.915 227 D HN 0.796 nan 8.370 nan 0.000 0.517 228 A N 0.877 123.504 122.820 -0.323 0.000 2.076 228 A HA -0.150 4.169 4.320 -0.002 0.000 0.220 228 A C 1.895 179.150 177.584 -0.548 0.000 1.160 228 A CA 0.751 52.666 52.037 -0.202 0.000 0.653 228 A CB -0.951 18.177 19.000 0.213 0.000 0.801 228 A HN 0.575 nan 8.150 nan 0.000 0.455 229 W N -0.047 120.794 121.300 -0.766 0.000 2.519 229 W HA -0.027 4.632 4.660 -0.002 0.000 0.266 229 W C 1.170 177.230 176.519 -0.765 0.000 1.253 229 W CA 0.875 57.345 57.345 -1.459 0.000 1.274 229 W CB -0.679 27.877 29.460 -1.507 0.000 1.114 229 W HN 0.250 nan 8.180 nan 0.000 0.596 230 K N 1.701 121.429 120.400 -1.120 0.000 2.152 230 K HA -0.126 4.192 4.320 -0.002 0.000 0.206 230 K C 1.556 177.861 176.600 -0.491 0.000 1.048 230 K CA 1.951 57.727 56.287 -0.852 0.000 0.933 230 K CB -0.294 31.618 32.500 -0.980 0.000 0.721 230 K HN 0.398 nan 8.250 nan 0.000 0.447 231 I N -4.146 116.127 120.570 -0.496 0.000 3.326 231 I HA 0.316 4.485 4.170 -0.002 0.000 0.336 231 I C 0.815 176.849 176.117 -0.138 0.000 1.543 231 I CA -0.476 60.594 61.300 -0.385 0.000 1.013 231 I CB 0.848 38.360 38.000 -0.813 0.000 1.468 231 I HN -0.155 nan 8.210 nan 0.000 0.515 232 G N 0.769 109.453 108.800 -0.192 0.000 2.920 232 G HA2 0.426 4.385 3.960 -0.002 0.000 0.208 232 G HA3 0.426 4.385 3.960 -0.002 0.000 0.208 232 G C 0.949 176.045 174.900 0.326 0.000 1.159 232 G CA 0.477 45.519 45.100 -0.097 0.000 0.784 232 G HN 0.831 nan 8.290 nan 0.000 0.535 233 G N -0.227 108.730 108.800 0.261 0.000 2.528 233 G HA2 0.270 4.229 3.960 -0.002 0.000 0.262 233 G HA3 0.270 4.229 3.960 -0.002 0.000 0.262 233 G C 1.082 176.192 174.900 0.350 0.000 1.200 233 G CA 1.018 46.308 45.100 0.318 0.000 0.951 233 G HN 1.917 nan 8.290 nan 0.000 0.566 234 G N -1.968 107.060 108.800 0.380 0.000 2.137 234 G HA2 0.175 4.134 3.960 -0.002 0.000 0.237 234 G HA3 0.175 4.134 3.960 -0.002 0.000 0.237 234 G C 0.891 176.018 174.900 0.378 0.000 1.002 234 G CA 1.478 46.814 45.100 0.393 0.000 0.702 234 G HN 2.745 nan 8.290 nan 0.000 0.515 235 T N -0.268 114.512 114.554 0.378 0.000 2.932 235 T HA 0.411 4.760 4.350 -0.002 0.000 0.312 235 T C 0.334 175.260 174.700 0.378 0.000 1.071 235 T CA 0.219 62.545 62.100 0.376 0.000 1.128 235 T CB 1.265 70.373 68.868 0.400 0.000 0.984 235 T HN 0.913 nan 8.240 nan 0.000 0.549 236 N N 2.820 121.686 118.700 0.276 0.000 2.479 236 N HA 0.143 4.882 4.740 -0.002 0.000 0.261 236 N C -0.159 175.408 175.510 0.094 0.000 0.979 236 N CA -1.048 52.075 53.050 0.121 0.000 0.930 236 N CB 1.135 39.713 38.487 0.151 0.000 1.172 236 N HN 1.049 nan 8.380 nan 0.000 0.499 237 W N 1.866 123.172 121.300 0.011 0.000 2.599 237 W HA 0.467 5.126 4.660 -0.002 0.000 0.396 237 W C -0.354 176.057 176.519 -0.181 0.000 0.944 237 W CA -0.825 56.490 57.345 -0.049 0.000 2.042 237 W CB -0.543 28.928 29.460 0.017 0.000 1.184 237 W HN 0.402 nan 8.180 nan 0.000 0.604 238 G N 1.309 109.820 108.800 -0.482 0.000 3.227 238 G HA2 0.464 4.423 3.960 -0.002 0.000 0.171 238 G HA3 0.464 4.423 3.960 -0.002 0.000 0.171 238 G C -1.512 172.947 174.900 -0.736 0.000 1.463 238 G CA -0.480 44.236 45.100 -0.640 0.000 1.016 238 G HN 0.114 nan 8.290 nan 0.000 0.594 239 W N -1.489 119.738 121.300 -0.122 0.000 2.719 239 W HA 0.712 5.370 4.660 -0.002 0.000 0.352 239 W C -1.128 175.270 176.519 -0.202 0.000 1.085 239 W CA -0.772 56.547 57.345 -0.043 0.000 1.187 239 W CB 1.119 30.631 29.460 0.086 0.000 1.417 239 W HN 0.300 nan 8.180 nan 0.000 0.557 240 Y N 0.716 121.097 120.300 0.136 0.000 2.602 240 Y HA 0.812 5.361 4.550 -0.002 0.000 0.330 240 Y C 0.364 176.137 175.900 -0.212 0.000 1.114 240 Y CA -1.344 56.640 58.100 -0.193 0.000 1.182 240 Y CB 1.793 39.700 38.460 -0.921 0.000 1.305 240 Y HN 0.486 nan 8.280 nan 0.000 0.502 241 A N 0.708 123.600 122.820 0.120 0.000 2.587 241 A HA 0.726 5.044 4.320 -0.002 0.000 0.293 241 A C -2.552 175.408 177.584 0.626 0.000 1.087 241 A CA -0.641 51.619 52.037 0.371 0.000 0.692 241 A CB 1.591 20.813 19.000 0.369 0.000 1.291 241 A HN 0.624 nan 8.150 nan 0.000 0.407 242 Y N 0.903 121.577 120.300 0.623 0.000 2.441 242 Y HA 0.536 5.085 4.550 -0.002 0.000 0.334 242 Y C -1.584 174.645 175.900 0.549 0.000 1.061 242 Y CA -1.132 57.312 58.100 0.573 0.000 1.032 242 Y CB 1.976 40.806 38.460 0.616 0.000 1.266 242 Y HN 0.672 nan 8.280 nan 0.000 0.441 243 D N 8.031 128.385 120.400 -0.076 0.000 2.427 243 D HA 0.340 4.979 4.640 -0.002 0.000 0.226 243 D C -2.196 173.733 176.300 -0.619 0.000 1.076 243 D CA -2.271 51.681 54.000 -0.079 0.000 0.849 243 D CB 2.415 43.287 40.800 0.119 0.000 1.052 243 D HN 0.320 nan 8.370 nan 0.000 0.515 244 P HA -0.077 nan 4.420 nan 0.000 0.217 244 P C 1.351 178.555 177.300 -0.161 0.000 1.151 244 P CA 0.844 63.665 63.100 -0.465 0.000 0.828 244 P CB 0.552 32.123 31.700 -0.215 0.000 0.788 245 K N -0.518 119.850 120.400 -0.052 0.000 2.032 245 K HA -0.135 4.184 4.320 -0.002 0.000 0.209 245 K C 1.713 178.313 176.600 0.001 0.000 1.048 245 K CA 1.311 57.601 56.287 0.005 0.000 0.927 245 K CB -0.562 31.966 32.500 0.046 0.000 0.712 245 K HN -0.018 nan 8.250 nan 0.000 0.441 246 L N 1.136 122.355 121.223 -0.006 0.000 2.492 246 L HA 0.015 4.353 4.340 -0.002 0.000 0.223 246 L C 0.412 177.283 176.870 0.002 0.000 1.132 246 L CA 0.908 55.761 54.840 0.020 0.000 0.850 246 L CB -0.777 41.326 42.059 0.074 0.000 0.966 246 L HN 0.343 nan 8.230 nan 0.000 0.454 247 N N -0.900 117.768 118.700 -0.053 0.000 2.708 247 N HA -0.241 4.498 4.740 -0.002 0.000 0.251 247 N C -0.448 175.141 175.510 0.132 0.000 1.123 247 N CA 0.658 53.748 53.050 0.067 0.000 0.739 247 N CB -1.174 37.389 38.487 0.126 0.000 1.113 247 N HN 0.255 nan 8.380 nan 0.000 0.561 248 L N 0.329 121.545 121.223 -0.011 0.000 2.344 248 L HA 0.597 4.936 4.340 -0.002 0.000 0.272 248 L C 0.379 177.179 176.870 -0.117 0.000 1.035 248 L CA -1.139 53.598 54.840 -0.173 0.000 0.807 248 L CB 0.837 42.678 42.059 -0.364 0.000 1.237 248 L HN 0.156 nan 8.230 nan 0.000 0.442 249 F N 0.508 120.278 119.950 -0.299 0.000 2.546 249 F HA 0.718 5.244 4.527 -0.002 0.000 0.320 249 F C -1.445 174.104 175.800 -0.418 0.000 1.076 249 F CA -1.039 56.906 58.000 -0.092 0.000 0.928 249 F CB 1.038 40.143 39.000 0.175 0.000 1.189 249 F HN 0.159 nan 8.300 nan 0.000 0.465 250 Y N 2.793 123.267 120.300 0.290 0.000 2.499 250 Y HA 0.686 5.235 4.550 -0.002 0.000 0.347 250 Y C -0.806 175.278 175.900 0.306 0.000 0.987 250 Y CA -1.265 56.895 58.100 0.100 0.000 1.044 250 Y CB 1.913 40.378 38.460 0.007 0.000 1.245 250 Y HN 0.801 nan 8.280 nan 0.000 0.461 251 Y N -1.358 119.028 120.300 0.144 0.000 2.774 251 Y HA 0.783 5.332 4.550 -0.002 0.000 0.346 251 Y C -1.107 174.834 175.900 0.068 0.000 1.222 251 Y CA -1.957 56.165 58.100 0.035 0.000 1.088 251 Y CB 0.854 39.302 38.460 -0.021 0.000 1.354 251 Y HN 0.785 nan 8.280 nan 0.000 0.455 252 G N 1.107 109.908 108.800 0.003 0.000 2.415 252 G HA2 0.556 4.515 3.960 -0.002 0.000 0.327 252 G HA3 0.556 4.515 3.960 -0.002 0.000 0.327 252 G C -1.198 173.808 174.900 0.176 0.000 1.182 252 G CA -0.707 44.366 45.100 -0.044 0.000 0.924 252 G HN 0.984 nan 8.290 nan 0.000 0.470 253 S N 0.925 116.780 115.700 0.258 0.000 2.616 253 S HA 0.770 5.238 4.470 -0.002 0.000 0.277 253 S C 0.842 175.597 174.600 0.258 0.000 1.234 253 S CA -0.202 58.231 58.200 0.388 0.000 1.028 253 S CB 1.800 65.349 63.200 0.581 0.000 0.988 253 S HN 0.920 nan 8.310 nan 0.000 0.522 254 G N 1.292 110.258 108.800 0.277 0.000 2.516 254 G HA2 0.243 4.201 3.960 -0.002 0.000 0.276 254 G HA3 0.243 4.201 3.960 -0.002 0.000 0.276 254 G C 0.107 175.194 174.900 0.312 0.000 1.390 254 G CA -0.923 44.355 45.100 0.297 0.000 1.050 254 G HN 0.929 nan 8.290 nan 0.000 0.519 255 N N 0.888 119.791 118.700 0.337 0.000 2.508 255 N HA 0.195 4.934 4.740 -0.002 0.000 0.264 255 N C -2.665 173.023 175.510 0.296 0.000 1.216 255 N CA -0.916 52.295 53.050 0.269 0.000 0.943 255 N CB 1.524 40.147 38.487 0.227 0.000 1.113 255 N HN 0.151 nan 8.380 nan 0.000 0.447 256 P HA 0.258 nan 4.420 nan 0.000 0.276 256 P C -1.152 176.337 177.300 0.316 0.000 1.252 256 P CA -0.451 62.853 63.100 0.340 0.000 0.802 256 P CB 0.871 32.691 31.700 0.199 0.000 1.035 257 A N 1.669 124.713 122.820 0.374 0.000 2.374 257 A HA 0.777 5.096 4.320 -0.002 0.000 0.317 257 A C -2.461 175.250 177.584 0.212 0.000 1.094 257 A CA -1.948 50.258 52.037 0.281 0.000 0.765 257 A CB 0.803 20.022 19.000 0.366 0.000 1.268 257 A HN 0.386 nan 8.150 nan 0.000 0.438 258 P HA 0.136 nan 4.420 nan 0.000 0.297 258 P C 0.005 177.328 177.300 0.038 0.000 1.303 258 P CA -0.195 62.629 63.100 -0.459 0.000 0.753 258 P CB 0.444 31.485 31.700 -1.100 0.000 1.281 259 W N -1.433 119.724 121.300 -0.240 0.000 2.584 259 W HA 0.084 4.743 4.660 -0.002 0.000 0.264 259 W C 1.036 177.579 176.519 0.039 0.000 1.264 259 W CA 0.424 57.756 57.345 -0.021 0.000 1.306 259 W CB -1.573 27.856 29.460 -0.051 0.000 1.110 259 W HN 0.247 nan 8.180 nan 0.000 0.606 260 N N 2.039 120.798 118.700 0.098 0.000 2.406 260 N HA -0.056 4.683 4.740 -0.002 0.000 0.269 260 N C 1.219 176.727 175.510 -0.003 0.000 1.210 260 N CA 0.514 53.581 53.050 0.028 0.000 0.966 260 N CB 0.690 39.116 38.487 -0.102 0.000 1.293 260 N HN 0.292 nan 8.380 nan 0.000 0.491 261 E N 1.669 121.846 120.200 -0.037 0.000 2.153 261 E HA -0.145 4.204 4.350 -0.002 0.000 0.194 261 E C 0.979 177.600 176.600 0.036 0.000 0.988 261 E CA 1.694 58.004 56.400 -0.150 0.000 0.811 261 E CB -0.541 28.965 29.700 -0.322 0.000 0.746 261 E HN 0.453 nan 8.360 nan 0.000 0.466 262 T N 0.354 114.941 114.554 0.055 0.000 2.929 262 T HA -0.021 4.328 4.350 -0.002 0.000 0.271 262 T C 1.499 176.250 174.700 0.084 0.000 1.085 262 T CA 1.399 63.545 62.100 0.077 0.000 1.125 262 T CB -0.185 68.723 68.868 0.066 0.000 0.874 262 T HN 0.207 nan 8.240 nan 0.000 0.494 263 M N 0.965 120.614 119.600 0.082 0.000 2.495 263 M HA 0.143 4.622 4.480 -0.002 0.000 0.237 263 M C 0.652 177.043 176.300 0.150 0.000 1.131 263 M CA 0.462 55.827 55.300 0.108 0.000 1.032 263 M CB 0.346 33.005 32.600 0.098 0.000 1.513 263 M HN 0.181 nan 8.290 nan 0.000 0.488 264 R N 0.048 120.639 120.500 0.151 0.000 2.687 264 R HA 0.364 4.703 4.340 -0.002 0.000 0.264 264 R C -3.097 173.296 176.300 0.156 0.000 1.715 264 R CA -1.456 54.756 56.100 0.188 0.000 1.633 264 R CB -0.275 30.160 30.300 0.226 0.000 1.353 264 R HN -0.146 nan 8.270 nan 0.000 0.653 265 P HA 0.287 nan 4.420 nan 0.000 0.268 265 P C 0.215 177.450 177.300 -0.108 0.000 1.205 265 P CA 0.801 63.869 63.100 -0.053 0.000 0.771 265 P CB 1.322 32.991 31.700 -0.052 0.000 0.858 266 G N 2.203 110.847 108.800 -0.261 0.000 2.375 266 G HA2 -0.093 3.866 3.960 -0.002 0.000 0.663 266 G HA3 -0.093 3.866 3.960 -0.002 0.000 0.663 266 G C -0.073 174.652 174.900 -0.292 0.000 1.391 266 G CA -0.557 44.383 45.100 -0.268 0.000 0.949 266 G HN 0.315 nan 8.290 nan 0.000 0.646 267 D N 0.551 120.764 120.400 -0.311 0.000 2.310 267 D HA -0.003 4.636 4.640 -0.002 0.000 0.212 267 D C 1.332 177.390 176.300 -0.403 0.000 0.965 267 D CA 1.186 55.017 54.000 -0.283 0.000 0.879 267 D CB -0.070 40.554 40.800 -0.293 0.000 0.921 267 D HN 0.574 nan 8.370 nan 0.000 0.510 268 N N 0.742 119.017 118.700 -0.708 0.000 2.738 268 N HA -0.206 4.532 4.740 -0.002 0.000 0.249 268 N C -0.446 174.810 175.510 -0.423 0.000 1.047 268 N CA 0.615 52.955 53.050 -1.183 0.000 0.707 268 N CB -1.341 36.530 38.487 -1.027 0.000 0.937 268 N HN 0.381 nan 8.380 nan 0.000 0.545 269 K N -0.717 119.496 120.400 -0.312 0.000 2.154 269 K HA 0.164 4.483 4.320 -0.002 0.000 0.264 269 K C 0.310 177.031 176.600 0.202 0.000 1.008 269 K CA -0.196 55.910 56.287 -0.303 0.000 0.937 269 K CB 0.527 32.388 32.500 -1.065 0.000 1.002 269 K HN 0.214 nan 8.250 nan 0.000 0.469 270 W N 2.251 123.773 121.300 0.371 0.000 2.564 270 W HA 0.061 4.720 4.660 -0.002 0.000 0.414 270 W C 0.571 177.270 176.519 0.300 0.000 0.700 270 W CA -0.481 57.025 57.345 0.270 0.000 2.430 270 W CB 0.087 29.776 29.460 0.383 0.000 1.529 270 W HN 0.547 nan 8.180 nan 0.000 0.795 271 T N -2.483 112.313 114.554 0.404 0.000 2.766 271 T HA 0.148 4.497 4.350 -0.002 0.000 0.295 271 T C 1.195 176.004 174.700 0.183 0.000 1.024 271 T CA -0.222 62.086 62.100 0.346 0.000 1.018 271 T CB 0.754 69.826 68.868 0.339 0.000 1.002 271 T HN 0.177 nan 8.240 nan 0.000 0.532 272 M N -0.622 119.073 119.600 0.158 0.000 2.503 272 M HA -0.148 4.331 4.480 -0.002 0.000 0.199 272 M C -0.051 176.198 176.300 -0.086 0.000 0.466 272 M CA 0.714 56.050 55.300 0.061 0.000 0.510 272 M CB -3.311 29.325 32.600 0.059 0.000 1.858 272 M HN 0.877 nan 8.290 nan 0.000 0.799 273 T N 0.940 115.428 114.554 -0.111 0.000 2.794 273 T HA 0.732 5.080 4.350 -0.002 0.000 0.280 273 T C 0.688 175.033 174.700 -0.592 0.000 0.987 273 T CA -0.592 61.258 62.100 -0.417 0.000 0.993 273 T CB 1.961 70.483 68.868 -0.576 0.000 0.939 273 T HN 0.240 nan 8.240 nan 0.000 0.449 274 I N 2.973 123.203 120.570 -0.567 0.000 2.371 274 I HA 0.338 4.507 4.170 -0.002 0.000 0.290 274 I C -0.642 175.063 176.117 -0.687 0.000 1.028 274 I CA -0.531 60.476 61.300 -0.489 0.000 1.345 274 I CB 0.725 38.580 38.000 -0.241 0.000 1.407 274 I HN 0.556 nan 8.210 nan 0.000 0.501 275 W N 3.883 124.757 121.300 -0.710 0.000 2.639 275 W HA 0.649 5.307 4.660 -0.002 0.000 0.347 275 W C 0.340 176.197 176.519 -1.104 0.000 1.067 275 W CA -0.869 55.931 57.345 -0.908 0.000 1.218 275 W CB 1.657 30.550 29.460 -0.945 0.000 1.393 275 W HN 0.443 nan 8.180 nan 0.000 0.557 276 G N 2.244 110.334 108.800 -1.183 0.000 2.866 276 G HA2 0.660 4.619 3.960 -0.002 0.000 0.318 276 G HA3 0.660 4.619 3.960 -0.002 0.000 0.318 276 G C -0.836 173.576 174.900 -0.813 0.000 1.336 276 G CA -0.859 43.468 45.100 -1.289 0.000 1.067 276 G HN 0.390 nan 8.290 nan 0.000 0.515 277 R N 1.378 121.354 120.500 -0.874 0.000 2.740 277 R HA 0.329 4.668 4.340 -0.002 0.000 0.282 277 R C -1.175 174.802 176.300 -0.538 0.000 0.969 277 R CA -0.969 54.701 56.100 -0.717 0.000 0.918 277 R CB 2.360 32.147 30.300 -0.854 0.000 1.175 277 R HN 0.545 nan 8.270 nan 0.000 0.464 278 D N 1.507 121.742 120.400 -0.274 0.000 2.417 278 D HA -0.031 4.608 4.640 -0.002 0.000 0.250 278 D C 0.913 177.292 176.300 0.132 0.000 1.166 278 D CA -0.251 53.708 54.000 -0.068 0.000 0.881 278 D CB 0.942 41.689 40.800 -0.088 0.000 1.164 278 D HN 0.350 nan 8.370 nan 0.000 0.467 279 L N 4.000 125.424 121.223 0.335 0.000 2.046 279 L HA -0.094 4.245 4.340 -0.002 0.000 0.208 279 L C 1.368 178.459 176.870 0.368 0.000 1.077 279 L CA 1.808 56.932 54.840 0.474 0.000 0.747 279 L CB -0.354 41.923 42.059 0.364 0.000 0.896 279 L HN 0.564 nan 8.230 nan 0.000 0.432 280 D N -1.322 119.210 120.400 0.220 0.000 2.149 280 D HA -0.116 4.522 4.640 -0.002 0.000 0.201 280 D C 1.857 178.266 176.300 0.181 0.000 0.972 280 D CA 1.917 56.034 54.000 0.195 0.000 0.835 280 D CB 0.165 41.029 40.800 0.107 0.000 0.966 280 D HN 0.576 nan 8.370 nan 0.000 0.476 281 T N -3.616 110.898 114.554 -0.067 0.000 3.015 281 T HA 0.319 4.668 4.350 -0.002 0.000 0.250 281 T C 1.697 175.715 174.700 -1.137 0.000 1.057 281 T CA 0.786 62.660 62.100 -0.378 0.000 1.066 281 T CB 0.887 69.605 68.868 -0.250 0.000 0.959 281 T HN 0.154 nan 8.240 nan 0.000 0.488 282 G N 2.054 110.220 108.800 -1.057 0.000 2.143 282 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.248 282 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.248 282 G C 0.046 174.427 174.900 -0.865 0.000 0.991 282 G CA 0.223 44.378 45.100 -1.576 0.000 0.689 282 G HN 0.562 nan 8.290 nan 0.000 0.522 283 M N 0.910 120.176 119.600 -0.556 0.000 2.146 283 M HA 0.534 5.013 4.480 -0.002 0.000 0.357 283 M C 0.838 176.959 176.300 -0.299 0.000 1.261 283 M CA 0.008 55.081 55.300 -0.379 0.000 1.106 283 M CB 1.362 33.806 32.600 -0.260 0.000 1.612 283 M HN 0.441 nan 8.290 nan 0.000 0.470 284 A N 3.733 126.377 122.820 -0.293 0.000 2.488 284 A HA 0.116 4.435 4.320 -0.002 0.000 0.249 284 A C 1.051 178.669 177.584 0.058 0.000 1.083 284 A CA -0.066 51.874 52.037 -0.161 0.000 0.768 284 A CB 0.255 19.177 19.000 -0.130 0.000 1.017 284 A HN 1.000 nan 8.150 nan 0.000 0.496 285 K N 2.390 122.821 120.400 0.052 0.000 2.202 285 K HA 0.073 4.392 4.320 -0.002 0.000 0.201 285 K C -0.007 176.786 176.600 0.322 0.000 1.051 285 K CA 0.761 57.144 56.287 0.161 0.000 0.977 285 K CB 0.156 32.717 32.500 0.102 0.000 0.792 285 K HN 0.901 nan 8.250 nan 0.000 0.469 286 W N -1.072 120.298 121.300 0.117 0.000 3.137 286 W HA 0.573 5.232 4.660 -0.002 0.000 0.324 286 W C -1.327 175.192 176.519 0.001 0.000 1.253 286 W CA -1.073 56.223 57.345 -0.082 0.000 1.183 286 W CB 0.734 30.139 29.460 -0.091 0.000 1.424 286 W HN -0.002 nan 8.180 nan 0.000 0.566 287 G N 1.661 110.494 108.800 0.054 0.000 2.668 287 G HA2 0.459 4.418 3.960 -0.002 0.000 0.284 287 G HA3 0.459 4.418 3.960 -0.002 0.000 0.284 287 G C -2.904 171.889 174.900 -0.178 0.000 1.456 287 G CA -0.647 44.242 45.100 -0.353 0.000 1.214 287 G HN 0.586 nan 8.290 nan 0.000 0.568 288 Y N 2.408 122.526 120.300 -0.305 0.000 2.356 288 Y HA 0.533 5.082 4.550 -0.002 0.000 0.334 288 Y C 0.275 175.930 175.900 -0.407 0.000 0.958 288 Y CA -0.918 56.899 58.100 -0.471 0.000 1.196 288 Y CB 1.727 39.848 38.460 -0.566 0.000 1.137 288 Y HN 0.500 nan 8.280 nan 0.000 0.485 289 Q N 6.516 125.817 119.800 -0.831 0.000 2.344 289 Q HA 0.138 4.477 4.340 -0.002 0.000 0.253 289 Q C 0.401 175.737 176.000 -1.106 0.000 1.050 289 Q CA -0.007 55.374 55.803 -0.704 0.000 0.912 289 Q CB 0.816 29.309 28.738 -0.408 0.000 1.258 289 Q HN 0.891 nan 8.270 nan 0.000 0.443 290 K N 1.431 121.317 120.400 -0.857 0.000 2.025 290 K HA -0.023 4.296 4.320 -0.002 0.000 0.207 290 K C 0.167 176.612 176.600 -0.259 0.000 1.049 290 K CA 1.109 57.034 56.287 -0.603 0.000 0.933 290 K CB 0.355 32.621 32.500 -0.389 0.000 0.714 290 K HN 0.383 nan 8.250 nan 0.000 0.438 291 T N 3.042 117.521 114.554 -0.126 0.000 3.150 291 T HA 0.256 4.605 4.350 -0.002 0.000 0.383 291 T C -2.743 171.962 174.700 0.007 0.000 1.313 291 T CA -1.562 60.580 62.100 0.069 0.000 1.235 291 T CB 1.563 70.633 68.868 0.335 0.000 1.088 291 T HN -0.133 nan 8.240 nan 0.000 0.556 292 P HA 0.115 nan 4.420 nan 0.000 0.268 292 P C 0.083 177.397 177.300 0.023 0.000 1.204 292 P CA 0.114 63.161 63.100 -0.089 0.000 0.768 292 P CB 0.066 31.691 31.700 -0.124 0.000 0.842 293 H N 0.530 119.495 119.070 -0.176 0.000 2.496 293 H HA -0.266 4.289 4.556 -0.002 0.000 0.323 293 H C -0.199 175.014 175.328 -0.192 0.000 1.054 293 H CA 0.336 56.258 56.048 -0.209 0.000 1.095 293 H CB -1.500 28.139 29.762 -0.206 0.000 1.595 293 H HN 0.387 nan 8.280 nan 0.000 0.388 294 D N 1.517 121.753 120.400 -0.273 0.000 2.571 294 D HA -0.029 4.610 4.640 -0.002 0.000 0.231 294 D C 0.777 176.622 176.300 -0.759 0.000 1.133 294 D CA 1.072 54.905 54.000 -0.278 0.000 0.862 294 D CB 0.655 41.390 40.800 -0.109 0.000 1.179 294 D HN 0.762 nan 8.370 nan 0.000 0.474 295 E N 2.666 122.077 120.200 -1.314 0.000 2.630 295 E HA 0.127 4.476 4.350 -0.002 0.000 0.218 295 E C 0.002 175.402 176.600 -2.001 0.000 0.977 295 E CA -0.278 55.118 56.400 -1.673 0.000 1.038 295 E CB 0.548 29.020 29.700 -2.047 0.000 1.051 295 E HN 0.642 nan 8.360 nan 0.000 0.487 296 W N 0.250 120.910 121.300 -1.067 0.000 2.304 296 W HA 0.183 4.842 4.660 -0.002 0.000 0.326 296 W C 0.029 175.950 176.519 -0.997 0.000 0.920 296 W CA -0.433 56.044 57.345 -1.447 0.000 1.518 296 W CB 0.566 28.863 29.460 -1.938 0.000 1.112 296 W HN 0.055 nan 8.180 nan 0.000 0.528 297 D N 0.773 120.852 120.400 -0.534 0.000 2.835 297 D HA -0.236 4.402 4.640 -0.002 0.000 0.230 297 D C -0.224 176.065 176.300 -0.017 0.000 1.130 297 D CA 0.568 54.309 54.000 -0.431 0.000 0.738 297 D CB -1.693 38.553 40.800 -0.923 0.000 1.090 297 D HN -0.077 nan 8.370 nan 0.000 0.433 298 F N 0.545 120.560 119.950 0.108 0.000 2.727 298 F HA 0.475 5.001 4.527 -0.002 0.000 0.349 298 F C 1.565 177.469 175.800 0.172 0.000 1.172 298 F CA -0.334 57.752 58.000 0.144 0.000 1.355 298 F CB -1.074 37.995 39.000 0.115 0.000 1.546 298 F HN 0.223 nan 8.300 nan 0.000 0.596 299 A N 0.642 123.688 122.820 0.377 0.000 2.581 299 A HA 0.229 4.548 4.320 -0.002 0.000 0.257 299 A C 1.529 179.248 177.584 0.226 0.000 1.022 299 A CA 0.688 52.931 52.037 0.344 0.000 0.812 299 A CB -0.314 19.007 19.000 0.535 0.000 0.918 299 A HN 0.679 nan 8.150 nan 0.000 0.516 300 G N 1.804 110.708 108.800 0.173 0.000 3.574 300 G HA2 0.348 4.307 3.960 -0.002 0.000 0.262 300 G HA3 0.348 4.307 3.960 -0.002 0.000 0.262 300 G C 0.687 175.628 174.900 0.068 0.000 1.231 300 G CA 0.499 45.679 45.100 0.134 0.000 1.608 300 G HN 1.633 nan 8.290 nan 0.000 0.628 301 V N -2.671 117.189 119.914 -0.091 0.000 3.621 301 V HA 0.223 4.342 4.120 -0.002 0.000 0.285 301 V C 0.728 176.765 176.094 -0.095 0.000 1.346 301 V CA -0.943 61.208 62.300 -0.248 0.000 1.104 301 V CB -1.196 30.082 31.823 -0.908 0.000 0.913 301 V HN 0.335 nan 8.190 nan 0.000 0.432 302 N N 2.140 120.882 118.700 0.070 0.000 2.273 302 N HA 0.007 4.746 4.740 -0.002 0.000 0.227 302 N C 0.172 175.854 175.510 0.286 0.000 1.292 302 N CA 0.148 53.267 53.050 0.114 0.000 0.875 302 N CB 0.215 38.611 38.487 -0.153 0.000 1.105 302 N HN 0.659 nan 8.380 nan 0.000 0.434 303 Q N 1.159 121.130 119.800 0.285 0.000 2.349 303 Q HA -0.035 4.304 4.340 -0.002 0.000 0.287 303 Q C -0.959 175.198 176.000 0.262 0.000 1.044 303 Q CA 0.197 56.161 55.803 0.268 0.000 0.918 303 Q CB 0.529 29.304 28.738 0.061 0.000 1.242 303 Q HN 0.382 nan 8.270 nan 0.000 0.405 304 M N 3.888 123.617 119.600 0.215 0.000 2.227 304 M HA 0.370 4.848 4.480 -0.002 0.000 0.335 304 M C -1.120 175.234 176.300 0.089 0.000 1.053 304 M CA -0.741 54.642 55.300 0.138 0.000 0.973 304 M CB 1.526 34.185 32.600 0.099 0.000 1.623 304 M HN 0.407 nan 8.290 nan 0.000 0.434 305 V N 5.239 125.163 119.914 0.017 0.000 2.409 305 V HA 0.510 4.629 4.120 -0.002 0.000 0.291 305 V C -0.111 175.894 176.094 -0.147 0.000 1.020 305 V CA -0.744 61.543 62.300 -0.023 0.000 0.848 305 V CB 1.855 33.658 31.823 -0.034 0.000 0.990 305 V HN 0.706 nan 8.190 nan 0.000 0.430 306 L N 5.168 126.284 121.223 -0.178 0.000 2.275 306 L HA 0.798 5.136 4.340 -0.002 0.000 0.288 306 L C 0.345 176.999 176.870 -0.360 0.000 1.046 306 L CA -0.136 54.473 54.840 -0.384 0.000 0.805 306 L CB 1.573 43.226 42.059 -0.676 0.000 1.193 306 L HN 0.827 nan 8.230 nan 0.000 0.426 307 T N -2.030 112.313 114.554 -0.352 0.000 2.903 307 T HA 0.406 4.755 4.350 -0.002 0.000 0.299 307 T C -0.961 173.637 174.700 -0.170 0.000 1.093 307 T CA -0.951 60.982 62.100 -0.279 0.000 1.002 307 T CB 2.436 70.969 68.868 -0.559 0.000 1.127 307 T HN 0.385 nan 8.240 nan 0.000 0.488 308 D N 2.698 123.071 120.400 -0.045 0.000 2.473 308 D HA 0.368 5.007 4.640 -0.002 0.000 0.226 308 D C -0.256 176.054 176.300 0.018 0.000 1.089 308 D CA -0.154 53.845 54.000 -0.001 0.000 0.883 308 D CB 1.407 42.248 40.800 0.068 0.000 1.029 308 D HN 0.550 nan 8.370 nan 0.000 0.517 309 Q N 1.481 121.273 119.800 -0.013 0.000 2.456 309 Q HA 0.455 4.794 4.340 -0.002 0.000 0.283 309 Q C -2.704 173.290 176.000 -0.010 0.000 1.084 309 Q CA -2.062 53.746 55.803 0.008 0.000 0.801 309 Q CB 3.164 31.908 28.738 0.010 0.000 1.434 309 Q HN 0.144 nan 8.270 nan 0.000 0.419 310 P HA 0.143 nan 4.420 nan 0.000 0.281 310 P C -0.893 176.396 177.300 -0.020 0.000 1.252 310 P CA -0.220 62.875 63.100 -0.009 0.000 0.778 310 P CB 0.855 32.555 31.700 -0.000 0.000 0.895 311 V N 4.195 124.091 119.914 -0.030 0.000 2.376 311 V HA 0.265 4.384 4.120 -0.002 0.000 0.287 311 V C 0.546 176.620 176.094 -0.035 0.000 1.015 311 V CA -0.664 61.613 62.300 -0.039 0.000 0.834 311 V CB 0.449 32.239 31.823 -0.055 0.000 1.001 311 V HN 0.605 nan 8.190 nan 0.000 0.428 312 N N 3.988 122.670 118.700 -0.030 0.000 2.735 312 N HA -0.227 4.512 4.740 -0.002 0.000 0.248 312 N C 1.257 176.754 175.510 -0.022 0.000 1.083 312 N CA 1.542 54.576 53.050 -0.027 0.000 0.703 312 N CB -1.018 37.450 38.487 -0.032 0.000 1.005 312 N HN 1.543 nan 8.380 nan 0.000 0.550 313 G N -1.132 107.657 108.800 -0.018 0.000 2.225 313 G HA2 -0.353 3.606 3.960 -0.002 0.000 0.254 313 G HA3 -0.353 3.606 3.960 -0.002 0.000 0.254 313 G C -0.104 174.788 174.900 -0.014 0.000 0.988 313 G CA 0.819 45.912 45.100 -0.013 0.000 0.625 313 G HN 0.544 nan 8.290 nan 0.000 0.527 314 K N 0.454 120.842 120.400 -0.020 0.000 2.263 314 K HA 0.635 4.954 4.320 -0.002 0.000 0.272 314 K C 0.263 176.850 176.600 -0.021 0.000 1.033 314 K CA -0.992 55.282 56.287 -0.021 0.000 0.884 314 K CB 1.614 34.098 32.500 -0.028 0.000 1.107 314 K HN 0.159 nan 8.250 nan 0.000 0.460 315 M N 2.787 122.380 119.600 -0.012 0.000 2.338 315 M HA -0.038 4.441 4.480 -0.002 0.000 0.360 315 M C -0.974 175.314 176.300 -0.020 0.000 1.547 315 M CA 1.271 56.566 55.300 -0.007 0.000 1.001 315 M CB -0.110 32.493 32.600 0.006 0.000 2.008 315 M HN 0.635 nan 8.290 nan 0.000 0.464 316 T N 7.591 122.126 114.554 -0.032 0.000 2.893 316 T HA 0.635 4.984 4.350 -0.002 0.000 0.293 316 T C -2.782 171.879 174.700 -0.065 0.000 1.027 316 T CA -1.166 60.903 62.100 -0.052 0.000 0.988 316 T CB 1.724 70.550 68.868 -0.070 0.000 1.043 316 T HN 0.417 nan 8.240 nan 0.000 0.461 317 P HA 0.434 nan 4.420 nan 0.000 0.286 317 P C -0.907 176.306 177.300 -0.145 0.000 1.321 317 P CA -0.316 62.727 63.100 -0.094 0.000 0.790 317 P CB 0.275 31.938 31.700 -0.062 0.000 0.897 318 L N 3.392 124.505 121.223 -0.184 0.000 2.313 318 L HA 0.655 4.994 4.340 -0.002 0.000 0.268 318 L C 0.017 176.723 176.870 -0.273 0.000 1.010 318 L CA -1.213 53.502 54.840 -0.210 0.000 0.814 318 L CB 1.931 43.880 42.059 -0.184 0.000 1.304 318 L HN 0.217 nan 8.230 nan 0.000 0.441 319 L N 0.567 121.641 121.223 -0.249 0.000 2.406 319 L HA 0.594 4.933 4.340 -0.002 0.000 0.272 319 L C -0.920 175.860 176.870 -0.149 0.000 0.980 319 L CA 0.163 54.856 54.840 -0.246 0.000 0.831 319 L CB 1.855 43.756 42.059 -0.263 0.000 1.253 319 L HN 0.594 nan 8.230 nan 0.000 0.406 320 S N 3.248 118.879 115.700 -0.115 0.000 2.600 320 S HA 0.720 5.189 4.470 -0.002 0.000 0.300 320 S C -1.465 173.171 174.600 0.061 0.000 1.087 320 S CA -0.535 57.631 58.200 -0.056 0.000 0.965 320 S CB 1.512 64.644 63.200 -0.114 0.000 1.089 320 S HN 0.803 nan 8.310 nan 0.000 0.496 321 H N 0.503 119.526 119.070 -0.077 0.000 3.120 321 H HA 0.291 4.846 4.556 -0.002 0.000 0.314 321 H C -2.210 173.078 175.328 -0.068 0.000 1.151 321 H CA -0.477 55.529 56.048 -0.070 0.000 1.404 321 H CB 0.480 30.226 29.762 -0.025 0.000 2.031 321 H HN 0.580 nan 8.280 nan 0.000 0.513 322 I N 4.127 124.359 120.570 -0.563 0.000 2.355 322 I HA 0.135 4.304 4.170 -0.002 0.000 0.288 322 I C 0.013 175.728 176.117 -0.670 0.000 0.999 322 I CA -0.477 60.504 61.300 -0.532 0.000 1.163 322 I CB 1.456 39.145 38.000 -0.519 0.000 1.316 322 I HN 0.474 nan 8.210 nan 0.000 0.454 323 D N 4.169 124.358 120.400 -0.353 0.000 2.388 323 D HA 0.281 4.920 4.640 -0.002 0.000 0.254 323 D C 1.284 177.514 176.300 -0.117 0.000 1.111 323 D CA -0.445 53.439 54.000 -0.194 0.000 0.993 323 D CB 1.357 42.235 40.800 0.130 0.000 1.118 323 D HN 0.274 nan 8.370 nan 0.000 0.502 324 R N 0.883 121.363 120.500 -0.034 0.000 2.127 324 R HA -0.143 4.196 4.340 -0.002 0.000 0.238 324 R C 1.420 177.442 176.300 -0.463 0.000 1.134 324 R CA 1.121 57.212 56.100 -0.015 0.000 0.975 324 R CB -0.867 29.571 30.300 0.231 0.000 0.865 324 R HN 0.596 nan 8.270 nan 0.000 0.447 325 N N 0.204 118.478 118.700 -0.712 0.000 2.519 325 N HA -0.101 4.638 4.740 -0.002 0.000 0.186 325 N C 1.065 176.015 175.510 -0.934 0.000 1.062 325 N CA 1.407 53.608 53.050 -1.415 0.000 0.910 325 N CB -0.241 37.826 38.487 -0.701 0.000 0.958 325 N HN 0.328 nan 8.380 nan 0.000 0.445 326 G N -0.952 107.539 108.800 -0.515 0.000 2.141 326 G HA2 -0.183 3.776 3.960 -0.002 0.000 0.231 326 G HA3 -0.183 3.776 3.960 -0.002 0.000 0.231 326 G C -0.457 174.303 174.900 -0.232 0.000 0.984 326 G CA 0.171 45.075 45.100 -0.326 0.000 0.660 326 G HN 0.295 nan 8.290 nan 0.000 0.525 327 I N 0.977 121.389 120.570 -0.263 0.000 2.377 327 I HA 0.501 4.670 4.170 -0.002 0.000 0.293 327 I C 0.526 176.350 176.117 -0.489 0.000 0.987 327 I CA -1.327 59.727 61.300 -0.409 0.000 1.185 327 I CB 1.462 39.122 38.000 -0.566 0.000 1.341 327 I HN 0.182 nan 8.210 nan 0.000 0.455 328 L N 7.488 128.398 121.223 -0.521 0.000 2.276 328 L HA 0.413 4.751 4.340 -0.002 0.000 0.286 328 L C -1.422 175.169 176.870 -0.466 0.000 1.061 328 L CA -0.333 54.229 54.840 -0.463 0.000 0.807 328 L CB 0.598 42.305 42.059 -0.587 0.000 1.177 328 L HN 0.387 nan 8.230 nan 0.000 0.429 329 Y N 2.645 122.862 120.300 -0.140 0.000 2.393 329 Y HA 0.516 5.065 4.550 -0.002 0.000 0.341 329 Y C 0.049 175.877 175.900 -0.120 0.000 0.988 329 Y CA -0.673 57.367 58.100 -0.101 0.000 1.078 329 Y CB 2.388 40.843 38.460 -0.007 0.000 1.203 329 Y HN 0.422 nan 8.280 nan 0.000 0.453 330 T N 4.935 119.487 114.554 -0.003 0.000 2.881 330 T HA 0.658 5.007 4.350 -0.002 0.000 0.291 330 T C -1.082 173.543 174.700 -0.126 0.000 0.990 330 T CA -0.540 61.513 62.100 -0.079 0.000 0.976 330 T CB 0.768 69.569 68.868 -0.111 0.000 0.970 330 T HN 0.217 nan 8.240 nan 0.000 0.438 331 L N 2.640 123.760 121.223 -0.172 0.000 2.283 331 L HA 0.605 4.944 4.340 -0.002 0.000 0.259 331 L C 0.221 176.930 176.870 -0.269 0.000 1.027 331 L CA -0.999 53.682 54.840 -0.265 0.000 0.828 331 L CB 1.251 43.078 42.059 -0.386 0.000 1.380 331 L HN 0.492 nan 8.230 nan 0.000 0.425 332 N N 0.986 119.492 118.700 -0.323 0.000 2.458 332 N HA 0.113 4.852 4.740 -0.002 0.000 0.270 332 N C 0.828 176.147 175.510 -0.318 0.000 1.102 332 N CA -0.229 52.657 53.050 -0.274 0.000 0.967 332 N CB 1.181 39.518 38.487 -0.250 0.000 1.078 332 N HN 0.683 nan 8.380 nan 0.000 0.471 333 R N 2.742 123.133 120.500 -0.182 0.000 2.235 333 R HA 0.025 4.364 4.340 -0.002 0.000 0.213 333 R C 0.780 177.235 176.300 0.258 0.000 1.059 333 R CA 0.972 57.068 56.100 -0.006 0.000 0.997 333 R CB 0.039 30.210 30.300 -0.215 0.000 0.884 333 R HN 0.571 nan 8.270 nan 0.000 0.462 334 E N 1.300 121.529 120.200 0.049 0.000 2.076 334 E HA -0.083 4.266 4.350 -0.002 0.000 0.190 334 E C 1.132 177.748 176.600 0.027 0.000 0.979 334 E CA 1.367 57.835 56.400 0.113 0.000 0.807 334 E CB 0.107 29.822 29.700 0.024 0.000 0.761 334 E HN 0.712 nan 8.360 nan 0.000 0.454 335 N N -1.783 116.749 118.700 -0.282 0.000 2.181 335 N HA 0.071 4.810 4.740 -0.002 0.000 0.207 335 N C 1.114 176.095 175.510 -0.881 0.000 1.182 335 N CA 0.585 53.376 53.050 -0.431 0.000 0.893 335 N CB 1.574 39.903 38.487 -0.264 0.000 1.032 335 N HN 0.146 nan 8.380 nan 0.000 0.513 336 G N 1.175 109.083 108.800 -1.487 0.000 2.179 336 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.260 336 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.260 336 G C -0.359 174.138 174.900 -0.671 0.000 0.977 336 G CA -0.153 43.978 45.100 -1.616 0.000 0.641 336 G HN 0.396 nan 8.290 nan 0.000 0.533 337 N N -0.006 118.382 118.700 -0.520 0.000 2.412 337 N HA 0.341 5.080 4.740 -0.002 0.000 0.254 337 N C 0.176 175.518 175.510 -0.279 0.000 1.232 337 N CA -0.122 52.743 53.050 -0.308 0.000 0.880 337 N CB 0.881 39.218 38.487 -0.251 0.000 1.076 337 N HN 0.361 nan 8.380 nan 0.000 0.458 338 L N 3.421 124.530 121.223 -0.190 0.000 2.281 338 L HA 0.331 4.670 4.340 -0.002 0.000 0.285 338 L C 0.561 177.336 176.870 -0.159 0.000 1.074 338 L CA 0.364 55.066 54.840 -0.230 0.000 0.817 338 L CB 0.418 42.330 42.059 -0.245 0.000 1.168 338 L HN 0.630 nan 8.230 nan 0.000 0.434 339 I N 4.011 124.489 120.570 -0.153 0.000 3.443 339 I HA 0.182 4.351 4.170 -0.002 0.000 0.277 339 I C -0.248 175.804 176.117 -0.108 0.000 1.169 339 I CA 0.206 61.433 61.300 -0.121 0.000 1.419 339 I CB 0.465 38.391 38.000 -0.124 0.000 1.331 339 I HN 0.263 nan 8.210 nan 0.000 0.458 340 V N 1.156 121.001 119.914 -0.114 0.000 2.656 340 V HA 0.760 4.879 4.120 -0.002 0.000 0.307 340 V C -0.651 175.351 176.094 -0.153 0.000 1.051 340 V CA -0.578 61.646 62.300 -0.125 0.000 0.893 340 V CB 1.740 33.486 31.823 -0.127 0.000 0.999 340 V HN 0.226 nan 8.190 nan 0.000 0.426 341 A N 3.442 126.142 122.820 -0.199 0.000 3.307 341 A HA 0.747 5.066 4.320 -0.002 0.000 0.289 341 A C -0.764 176.642 177.584 -0.296 0.000 1.138 341 A CA -0.360 51.480 52.037 -0.327 0.000 0.860 341 A CB 0.430 19.310 19.000 -0.200 0.000 1.318 341 A HN 0.610 nan 8.150 nan 0.000 0.551 342 E N 0.816 120.822 120.200 -0.322 0.000 2.244 342 E HA 0.503 4.852 4.350 -0.002 0.000 0.266 342 E C -0.545 175.909 176.600 -0.242 0.000 0.914 342 E CA -0.547 55.714 56.400 -0.232 0.000 0.794 342 E CB 1.310 30.898 29.700 -0.186 0.000 1.210 342 E HN 0.457 nan 8.360 nan 0.000 0.414 343 K N 0.886 121.201 120.400 -0.142 0.000 2.368 343 K HA 0.076 4.395 4.320 -0.002 0.000 0.282 343 K C 1.105 177.670 176.600 -0.057 0.000 1.035 343 K CA -0.050 56.178 56.287 -0.099 0.000 0.973 343 K CB 0.730 33.209 32.500 -0.035 0.000 0.957 343 K HN 0.364 nan 8.250 nan 0.000 0.474 344 V N -1.149 118.741 119.914 -0.039 0.000 3.306 344 V HA 0.032 4.151 4.120 -0.002 0.000 0.264 344 V C 0.124 176.341 176.094 0.206 0.000 1.149 344 V CA 0.822 63.156 62.300 0.056 0.000 1.143 344 V CB -0.445 31.362 31.823 -0.028 0.000 0.767 344 V HN 0.833 nan 8.190 nan 0.000 0.476 345 D N -1.269 119.246 120.400 0.192 0.000 2.836 345 D HA 0.412 5.051 4.640 -0.002 0.000 0.215 345 D C -2.556 173.863 176.300 0.198 0.000 1.255 345 D CA -1.096 53.023 54.000 0.199 0.000 0.822 345 D CB 2.198 43.121 40.800 0.205 0.000 1.656 345 D HN -0.150 nan 8.370 nan 0.000 0.511 346 P HA -0.018 nan 4.420 nan 0.000 0.222 346 P C 0.875 178.243 177.300 0.114 0.000 1.147 346 P CA 0.653 63.817 63.100 0.106 0.000 0.790 346 P CB 0.077 31.831 31.700 0.091 0.000 0.780 347 A N -0.499 122.453 122.820 0.219 0.000 2.172 347 A HA -0.000 4.319 4.320 -0.002 0.000 0.216 347 A C 1.001 178.598 177.584 0.022 0.000 1.154 347 A CA 0.323 52.471 52.037 0.186 0.000 0.701 347 A CB -1.161 18.050 19.000 0.352 0.000 0.789 347 A HN 0.051 nan 8.150 nan 0.000 0.465 348 V N 2.330 122.229 119.914 -0.025 0.000 2.493 348 V HA -0.001 4.118 4.120 -0.002 0.000 0.292 348 V C 1.039 176.939 176.094 -0.324 0.000 1.016 348 V CA 0.953 63.055 62.300 -0.330 0.000 1.097 348 V CB 0.024 31.653 31.823 -0.323 0.000 0.947 348 V HN 0.853 nan 8.190 nan 0.000 0.479 349 N N 3.444 121.855 118.700 -0.483 0.000 2.168 349 N HA -0.050 4.689 4.740 -0.002 0.000 0.216 349 N C 1.005 176.274 175.510 -0.401 0.000 1.259 349 N CA 0.609 53.369 53.050 -0.482 0.000 0.902 349 N CB 0.037 38.027 38.487 -0.828 0.000 1.079 349 N HN 0.436 nan 8.380 nan 0.000 0.507 350 V N -2.549 117.011 119.914 -0.590 0.000 2.594 350 V HA 0.178 4.297 4.120 -0.002 0.000 0.253 350 V C -0.183 175.740 176.094 -0.285 0.000 1.069 350 V CA 0.797 62.729 62.300 -0.614 0.000 1.082 350 V CB -1.108 29.837 31.823 -1.463 0.000 0.680 350 V HN -0.004 nan 8.190 nan 0.000 0.469 351 F N -0.738 119.118 119.950 -0.157 0.000 2.563 351 F HA 0.632 5.158 4.527 -0.002 0.000 0.316 351 F C 0.973 176.742 175.800 -0.051 0.000 1.076 351 F CA -2.140 55.816 58.000 -0.075 0.000 0.921 351 F CB 1.927 40.863 39.000 -0.107 0.000 1.209 351 F HN -0.326 nan 8.300 nan 0.000 0.462 352 K N 0.792 121.307 120.400 0.191 0.000 2.155 352 K HA 0.000 4.319 4.320 -0.002 0.000 0.203 352 K C -0.111 176.532 176.600 0.073 0.000 1.052 352 K CA 1.136 57.485 56.287 0.104 0.000 0.948 352 K CB 0.243 32.795 32.500 0.087 0.000 0.728 352 K HN 0.770 nan 8.250 nan 0.000 0.448 353 K N -2.511 117.939 120.400 0.083 0.000 3.552 353 K HA 0.204 4.523 4.320 -0.002 0.000 0.382 353 K C -1.526 175.057 176.600 -0.029 0.000 1.059 353 K CA -0.863 55.440 56.287 0.027 0.000 0.799 353 K CB 0.855 33.356 32.500 0.002 0.000 1.495 353 K HN -0.230 nan 8.250 nan 0.000 0.491 354 V N 1.452 121.329 119.914 -0.063 0.000 2.409 354 V HA 0.302 4.421 4.120 -0.002 0.000 0.291 354 V C -0.923 175.146 176.094 -0.042 0.000 1.020 354 V CA -0.530 61.719 62.300 -0.085 0.000 0.848 354 V CB 1.452 33.226 31.823 -0.082 0.000 0.990 354 V HN 0.753 nan 8.190 nan 0.000 0.430 355 D N 4.186 124.570 120.400 -0.026 0.000 2.338 355 D HA 0.177 4.816 4.640 -0.002 0.000 0.255 355 D C 1.067 177.378 176.300 0.018 0.000 1.237 355 D CA -0.030 53.967 54.000 -0.005 0.000 0.883 355 D CB 1.422 42.223 40.800 0.002 0.000 1.087 355 D HN 0.473 nan 8.370 nan 0.000 0.485 356 L N 3.744 124.967 121.223 0.001 0.000 2.265 356 L HA -0.130 4.209 4.340 -0.002 0.000 0.215 356 L C 2.454 179.347 176.870 0.038 0.000 1.117 356 L CA 0.839 55.683 54.840 0.007 0.000 0.782 356 L CB -0.190 41.853 42.059 -0.026 0.000 0.914 356 L HN 0.392 nan 8.230 nan 0.000 0.441 357 K N 0.108 120.519 120.400 0.019 0.000 2.098 357 K HA -0.114 4.204 4.320 -0.002 0.000 0.203 357 K C 2.159 178.792 176.600 0.056 0.000 1.051 357 K CA 1.654 57.940 56.287 -0.002 0.000 0.957 357 K CB 0.086 32.563 32.500 -0.038 0.000 0.738 357 K HN 0.343 nan 8.250 nan 0.000 0.447 358 T N -3.130 111.479 114.554 0.091 0.000 3.043 358 T HA 0.107 4.456 4.350 -0.002 0.000 0.263 358 T C 1.393 176.252 174.700 0.266 0.000 1.094 358 T CA 0.852 63.045 62.100 0.156 0.000 1.127 358 T CB -0.045 68.865 68.868 0.071 0.000 0.905 358 T HN 0.393 nan 8.240 nan 0.000 0.490 359 G N 1.633 110.567 108.800 0.223 0.000 2.155 359 G HA2 -0.232 3.726 3.960 -0.002 0.000 0.257 359 G HA3 -0.232 3.726 3.960 -0.002 0.000 0.257 359 G C 0.245 175.263 174.900 0.196 0.000 0.983 359 G CA 0.747 46.000 45.100 0.255 0.000 0.676 359 G HN 1.278 nan 8.290 nan 0.000 0.528 360 T N -2.349 112.248 114.554 0.071 0.000 2.924 360 T HA 0.731 5.080 4.350 -0.002 0.000 0.291 360 T C -3.120 171.509 174.700 -0.119 0.000 1.045 360 T CA -2.032 60.041 62.100 -0.045 0.000 1.015 360 T CB 3.277 72.105 68.868 -0.068 0.000 1.103 360 T HN -0.016 nan 8.240 nan 0.000 0.496 361 P HA 0.306 nan 4.420 nan 0.000 0.271 361 P C -0.713 176.440 177.300 -0.245 0.000 1.216 361 P CA -0.517 62.283 63.100 -0.501 0.000 0.771 361 P CB 0.510 31.428 31.700 -1.302 0.000 0.864 362 V N 5.513 125.350 119.914 -0.128 0.000 2.339 362 V HA 0.166 4.285 4.120 -0.002 0.000 0.261 362 V C 0.947 177.099 176.094 0.097 0.000 1.058 362 V CA -0.281 62.017 62.300 -0.003 0.000 0.897 362 V CB -0.451 31.381 31.823 0.014 0.000 1.052 362 V HN 0.473 nan 8.190 nan 0.000 0.480 363 R N 2.871 123.453 120.500 0.137 0.000 2.590 363 R HA 0.219 4.558 4.340 -0.002 0.000 0.274 363 R C -0.184 176.245 176.300 0.215 0.000 1.061 363 R CA -0.370 55.894 56.100 0.273 0.000 1.081 363 R CB 0.611 31.072 30.300 0.268 0.000 0.984 363 R HN 0.584 nan 8.270 nan 0.000 0.448 364 D N 3.173 123.728 120.400 0.258 0.000 2.427 364 D HA 0.183 4.821 4.640 -0.002 0.000 0.226 364 D C -1.825 174.592 176.300 0.194 0.000 1.076 364 D CA -2.558 51.572 54.000 0.217 0.000 0.849 364 D CB 1.697 42.669 40.800 0.288 0.000 1.052 364 D HN 0.164 nan 8.370 nan 0.000 0.515 365 P HA -0.114 nan 4.420 nan 0.000 0.219 365 P C 1.038 178.310 177.300 -0.047 0.000 1.146 365 P CA 0.709 63.831 63.100 0.038 0.000 0.808 365 P CB 0.345 32.042 31.700 -0.005 0.000 0.779 366 E N -1.154 118.956 120.200 -0.150 0.000 2.265 366 E HA -0.139 4.210 4.350 -0.002 0.000 0.196 366 E C 0.299 176.503 176.600 -0.659 0.000 0.996 366 E CA 0.819 56.940 56.400 -0.466 0.000 0.832 366 E CB -0.204 29.066 29.700 -0.716 0.000 0.756 366 E HN 0.251 nan 8.360 nan 0.000 0.491 367 F N -0.262 119.763 119.950 0.125 0.000 2.735 367 F HA 0.410 4.935 4.527 -0.002 0.000 0.304 367 F C 0.445 176.420 175.800 0.291 0.000 1.119 367 F CA -0.466 57.627 58.000 0.157 0.000 1.280 367 F CB 0.396 39.429 39.000 0.055 0.000 0.994 367 F HN -0.052 nan 8.300 nan 0.000 0.520 368 A N 0.353 123.348 122.820 0.292 0.000 2.246 368 A HA 0.702 5.021 4.320 -0.002 0.000 0.291 368 A C 0.502 178.105 177.584 0.031 0.000 1.103 368 A CA 0.015 52.177 52.037 0.209 0.000 0.844 368 A CB 0.217 19.268 19.000 0.085 0.000 1.136 368 A HN 0.241 nan 8.150 nan 0.000 0.500 369 T N -1.454 112.942 114.554 -0.263 0.000 2.932 369 T HA 0.823 5.172 4.350 -0.002 0.000 0.289 369 T C -0.601 174.039 174.700 -0.099 0.000 1.039 369 T CA -0.797 61.161 62.100 -0.236 0.000 1.024 369 T CB 1.312 69.748 68.868 -0.721 0.000 1.090 369 T HN 1.287 nan 8.240 nan 0.000 0.496 370 R N 1.330 121.873 120.500 0.072 0.000 2.824 370 R HA 0.320 4.659 4.340 -0.002 0.000 0.267 370 R C -0.904 175.487 176.300 0.153 0.000 1.035 370 R CA -1.109 55.036 56.100 0.075 0.000 0.887 370 R CB 0.543 30.857 30.300 0.022 0.000 1.262 370 R HN 0.498 nan 8.270 nan 0.000 0.487 371 M N 1.832 121.503 119.600 0.119 0.000 2.243 371 M HA 0.015 4.493 4.480 -0.002 0.000 0.309 371 M C -0.051 176.340 176.300 0.150 0.000 1.050 371 M CA 1.322 56.702 55.300 0.133 0.000 1.139 371 M CB -0.559 32.102 32.600 0.103 0.000 1.457 371 M HN 0.809 nan 8.290 nan 0.000 0.440 372 D N 0.968 121.459 120.400 0.152 0.000 2.751 372 D HA -0.235 4.404 4.640 -0.002 0.000 0.233 372 D C -0.319 176.102 176.300 0.201 0.000 1.149 372 D CA 1.200 55.287 54.000 0.144 0.000 0.682 372 D CB -1.511 39.354 40.800 0.109 0.000 1.068 372 D HN 0.798 nan 8.370 nan 0.000 0.429 373 H N -0.612 118.518 119.070 0.100 0.000 3.085 373 H HA 0.440 4.995 4.556 -0.002 0.000 0.356 373 H C -1.292 174.117 175.328 0.135 0.000 1.178 373 H CA -0.883 55.222 56.048 0.095 0.000 1.214 373 H CB 1.400 31.205 29.762 0.071 0.000 1.881 373 H HN -0.056 nan 8.280 nan 0.000 0.538 374 K N 3.589 123.671 120.400 -0.529 0.000 2.316 374 K HA 0.506 4.824 4.320 -0.002 0.000 0.267 374 K C -0.465 175.811 176.600 -0.540 0.000 1.025 374 K CA -0.680 55.419 56.287 -0.312 0.000 0.896 374 K CB 0.841 33.278 32.500 -0.105 0.000 1.124 374 K HN 0.765 nan 8.250 nan 0.000 0.451 375 G N 2.153 110.868 108.800 -0.142 0.000 2.372 375 G HA2 0.345 4.304 3.960 -0.002 0.000 0.283 375 G HA3 0.345 4.304 3.960 -0.002 0.000 0.283 375 G C -0.463 174.550 174.900 0.188 0.000 1.177 375 G CA -0.356 44.806 45.100 0.103 0.000 0.842 375 G HN 0.627 nan 8.290 nan 0.000 0.503 376 T N -0.489 114.201 114.554 0.227 0.000 2.906 376 T HA 0.451 4.799 4.350 -0.002 0.000 0.295 376 T C 0.259 175.188 174.700 0.383 0.000 1.061 376 T CA -0.850 61.418 62.100 0.279 0.000 1.000 376 T CB 1.702 70.685 68.868 0.191 0.000 1.103 376 T HN 0.560 nan 8.240 nan 0.000 0.486 377 N N 0.332 119.272 118.700 0.399 0.000 2.754 377 N HA -0.126 4.613 4.740 -0.002 0.000 0.248 377 N C -0.513 175.115 175.510 0.197 0.000 1.093 377 N CA 0.421 53.685 53.050 0.357 0.000 0.699 377 N CB -1.302 37.375 38.487 0.316 0.000 1.016 377 N HN 0.791 nan 8.380 nan 0.000 0.552 378 I N 0.821 121.511 120.570 0.200 0.000 2.471 378 I HA 0.069 4.238 4.170 -0.002 0.000 0.286 378 I C 0.591 176.625 176.117 -0.137 0.000 1.079 378 I CA 0.006 61.328 61.300 0.036 0.000 1.398 378 I CB 0.714 38.808 38.000 0.157 0.000 1.403 378 I HN 0.090 nan 8.210 nan 0.000 0.530 379 c N 7.390 125.789 118.600 -0.334 0.000 2.431 379 c HA 0.474 5.043 4.570 -0.002 0.000 0.321 379 c C -2.348 171.306 174.090 -0.726 0.000 1.202 379 c CA -1.413 54.659 56.329 -0.429 0.000 1.398 379 c CB 1.582 43.903 42.510 -0.315 0.000 2.047 379 c HN 0.457 nan 8.230 nan 0.000 0.465 380 P HA 0.322 nan 4.420 nan 0.000 0.278 380 P C -0.173 177.072 177.300 -0.092 0.000 1.266 380 P CA -0.162 62.510 63.100 -0.713 0.000 0.807 380 P CB 0.631 31.802 31.700 -0.881 0.000 1.094 381 S N -0.237 115.493 115.700 0.050 0.000 2.634 381 S HA 0.396 4.865 4.470 -0.002 0.000 0.261 381 S C 1.496 176.280 174.600 0.306 0.000 1.271 381 S CA 0.094 58.383 58.200 0.148 0.000 0.985 381 S CB -0.017 63.233 63.200 0.082 0.000 0.968 381 S HN 0.471 nan 8.310 nan 0.000 0.568 382 A N 0.946 123.960 122.820 0.323 0.000 1.958 382 A HA -0.149 4.169 4.320 -0.002 0.000 0.221 382 A C 2.246 180.128 177.584 0.497 0.000 1.178 382 A CA 1.992 54.267 52.037 0.396 0.000 0.642 382 A CB -1.113 18.178 19.000 0.485 0.000 0.816 382 A HN 0.862 nan 8.150 nan 0.000 0.453 383 M N -1.312 118.466 119.600 0.297 0.000 2.358 383 M HA 0.072 4.551 4.480 -0.002 0.000 0.264 383 M C 1.250 177.807 176.300 0.428 0.000 1.064 383 M CA 0.918 56.380 55.300 0.270 0.000 1.093 383 M CB -0.574 32.051 32.600 0.041 0.000 1.401 383 M HN 0.709 nan 8.290 nan 0.000 0.440 384 G N -0.471 108.552 108.800 0.373 0.000 2.796 384 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.571 384 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.571 384 G C -0.327 174.805 174.900 0.386 0.000 1.370 384 G CA -0.696 44.578 45.100 0.291 0.000 0.856 384 G HN 0.208 nan 8.290 nan 0.000 0.538 385 F N 0.973 120.936 119.950 0.022 0.000 2.776 385 F HA 0.333 4.859 4.527 -0.002 0.000 0.300 385 F C 1.311 177.170 175.800 0.099 0.000 1.116 385 F CA 0.800 58.824 58.000 0.040 0.000 1.375 385 F CB 0.042 39.031 39.000 -0.018 0.000 1.109 385 F HN 0.641 nan 8.300 nan 0.000 0.585 386 H N -0.341 118.828 119.070 0.164 0.000 3.086 386 H HA 0.262 4.817 4.556 -0.002 0.000 0.353 386 H C -1.101 174.232 175.328 0.009 0.000 1.134 386 H CA -0.279 55.801 56.048 0.053 0.000 1.248 386 H CB 1.855 31.610 29.762 -0.012 0.000 1.878 386 H HN -0.034 nan 8.280 nan 0.000 0.527 387 N N 0.917 119.592 118.700 -0.042 0.000 3.357 387 N HA -0.040 4.699 4.740 -0.002 0.000 0.359 387 N C 0.794 176.300 175.510 -0.006 0.000 1.477 387 N CA 0.030 53.013 53.050 -0.111 0.000 0.645 387 N CB 1.015 39.078 38.487 -0.707 0.000 1.703 387 N HN 0.668 nan 8.380 nan 0.000 0.597 388 Q N 0.070 119.819 119.800 -0.085 0.000 2.576 388 Q HA 0.109 4.448 4.340 -0.002 0.000 0.218 388 Q C 0.689 176.860 176.000 0.285 0.000 0.983 388 Q CA 0.784 56.722 55.803 0.225 0.000 0.920 388 Q CB -1.012 27.952 28.738 0.376 0.000 0.973 388 Q HN 0.484 nan 8.270 nan 0.000 0.528 389 G N 0.023 108.837 108.800 0.024 0.000 2.559 389 G HA2 0.337 4.296 3.960 -0.002 0.000 0.235 389 G HA3 0.337 4.296 3.960 -0.002 0.000 0.235 389 G C -0.878 174.056 174.900 0.056 0.000 1.266 389 G CA -0.454 44.668 45.100 0.038 0.000 0.847 389 G HN 0.179 nan 8.290 nan 0.000 0.583 390 V N 3.462 123.303 119.914 -0.121 0.000 2.293 390 V HA 0.180 4.299 4.120 -0.002 0.000 0.275 390 V C -0.414 175.615 176.094 -0.109 0.000 1.021 390 V CA -0.891 61.201 62.300 -0.347 0.000 0.815 390 V CB 0.930 32.250 31.823 -0.838 0.000 1.025 390 V HN 0.670 nan 8.190 nan 0.000 0.448 391 D N 2.706 123.144 120.400 0.064 0.000 2.377 391 D HA 0.481 5.120 4.640 -0.002 0.000 0.245 391 D C 0.401 176.894 176.300 0.321 0.000 1.196 391 D CA 0.102 54.234 54.000 0.220 0.000 0.962 391 D CB 1.663 42.602 40.800 0.231 0.000 1.127 391 D HN 0.633 nan 8.370 nan 0.000 0.471 392 S N -0.427 115.530 115.700 0.429 0.000 2.599 392 S HA 0.608 5.077 4.470 -0.002 0.000 0.294 392 S C -1.231 173.660 174.600 0.485 0.000 1.094 392 S CA -0.910 57.603 58.200 0.521 0.000 0.931 392 S CB 1.782 65.349 63.200 0.611 0.000 1.093 392 S HN 0.483 nan 8.310 nan 0.000 0.488 393 Y N 1.104 121.573 120.300 0.282 0.000 2.406 393 Y HA 0.545 5.093 4.550 -0.002 0.000 0.340 393 Y C -1.433 174.484 175.900 0.028 0.000 0.975 393 Y CA -0.772 57.385 58.100 0.096 0.000 1.056 393 Y CB 1.786 40.285 38.460 0.065 0.000 1.210 393 Y HN 0.851 nan 8.280 nan 0.000 0.448 394 D N 7.719 127.658 120.400 -0.769 0.000 2.359 394 D HA 0.354 4.993 4.640 -0.002 0.000 0.230 394 D C -2.234 173.460 176.300 -1.010 0.000 1.118 394 D CA -2.702 50.734 54.000 -0.940 0.000 0.844 394 D CB 2.036 42.239 40.800 -0.995 0.000 1.059 394 D HN 0.339 nan 8.370 nan 0.000 0.493 395 P HA -0.052 nan 4.420 nan 0.000 0.223 395 P C 0.622 177.824 177.300 -0.163 0.000 1.151 395 P CA 0.901 63.838 63.100 -0.273 0.000 0.787 395 P CB 0.430 32.159 31.700 0.049 0.000 0.788 396 E N -0.410 119.690 120.200 -0.167 0.000 2.042 396 E HA -0.062 4.286 4.350 -0.002 0.000 0.189 396 E C 1.968 178.516 176.600 -0.087 0.000 0.974 396 E CA 1.557 57.913 56.400 -0.072 0.000 0.806 396 E CB -0.400 29.292 29.700 -0.013 0.000 0.769 396 E HN 0.284 nan 8.360 nan 0.000 0.451 397 S N 0.189 115.804 115.700 -0.142 0.000 2.527 397 S HA 0.047 4.515 4.470 -0.002 0.000 0.222 397 S C 0.747 175.260 174.600 -0.145 0.000 0.985 397 S CA -0.130 58.009 58.200 -0.101 0.000 0.921 397 S CB -0.011 63.155 63.200 -0.056 0.000 0.772 397 S HN 0.152 nan 8.310 nan 0.000 0.529 398 R N 1.150 121.490 120.500 -0.266 0.000 3.261 398 R HA -0.096 4.243 4.340 -0.002 0.000 0.257 398 R C -1.071 175.152 176.300 -0.130 0.000 1.014 398 R CA 0.900 56.881 56.100 -0.199 0.000 0.681 398 R CB -2.758 27.564 30.300 0.037 0.000 1.155 398 R HN 0.544 nan 8.270 nan 0.000 0.424 399 T N 0.412 114.728 114.554 -0.396 0.000 2.863 399 T HA 0.581 4.930 4.350 -0.002 0.000 0.285 399 T C -0.319 174.073 174.700 -0.513 0.000 1.009 399 T CA -0.812 61.041 62.100 -0.411 0.000 0.989 399 T CB 2.397 70.933 68.868 -0.553 0.000 1.004 399 T HN 0.216 nan 8.240 nan 0.000 0.455 400 L N 2.820 123.839 121.223 -0.340 0.000 2.307 400 L HA 0.573 4.912 4.340 -0.002 0.000 0.284 400 L C -1.623 174.968 176.870 -0.466 0.000 1.023 400 L CA -0.626 54.102 54.840 -0.188 0.000 0.810 400 L CB 0.579 42.675 42.059 0.062 0.000 1.231 400 L HN 0.626 nan 8.230 nan 0.000 0.423 401 Y N 4.783 125.123 120.300 0.067 0.000 2.417 401 Y HA 0.678 5.227 4.550 -0.002 0.000 0.336 401 Y C 0.412 176.345 175.900 0.054 0.000 0.961 401 Y CA -0.647 57.438 58.100 -0.024 0.000 1.215 401 Y CB 1.142 39.643 38.460 0.070 0.000 1.120 401 Y HN 0.679 nan 8.280 nan 0.000 0.499 402 A N 2.162 125.052 122.820 0.117 0.000 2.305 402 A HA 0.743 5.062 4.320 -0.002 0.000 0.322 402 A C 0.462 178.083 177.584 0.062 0.000 1.187 402 A CA -0.490 51.651 52.037 0.174 0.000 0.825 402 A CB 0.447 19.631 19.000 0.307 0.000 1.164 402 A HN 0.864 nan 8.150 nan 0.000 0.498 403 G N 1.857 110.676 108.800 0.031 0.000 2.356 403 G HA2 0.531 4.490 3.960 -0.002 0.000 0.312 403 G HA3 0.531 4.490 3.960 -0.002 0.000 0.312 403 G C -0.386 174.418 174.900 -0.160 0.000 1.096 403 G CA -0.295 44.759 45.100 -0.077 0.000 0.950 403 G HN 0.647 nan 8.290 nan 0.000 0.428 404 L N 1.846 123.011 121.223 -0.098 0.000 2.332 404 L HA 0.493 4.831 4.340 -0.002 0.000 0.269 404 L C 0.110 176.970 176.870 -0.018 0.000 1.016 404 L CA -1.084 53.714 54.840 -0.070 0.000 0.809 404 L CB 1.991 44.012 42.059 -0.064 0.000 1.280 404 L HN 0.484 nan 8.230 nan 0.000 0.447 405 N N -1.311 117.414 118.700 0.042 0.000 2.370 405 N HA 0.392 5.131 4.740 -0.002 0.000 0.303 405 N C -1.152 174.341 175.510 -0.029 0.000 1.103 405 N CA -0.711 52.429 53.050 0.150 0.000 0.848 405 N CB 1.633 40.315 38.487 0.325 0.000 1.235 405 N HN 0.499 nan 8.380 nan 0.000 0.496 406 H N 1.284 120.286 119.070 -0.113 0.000 2.379 406 H HA 0.467 5.022 4.556 -0.002 0.000 0.229 406 H C -1.441 173.899 175.328 0.019 0.000 1.423 406 H CA -0.284 55.594 56.048 -0.284 0.000 1.375 406 H CB -0.193 29.493 29.762 -0.126 0.000 1.592 406 H HN 0.443 nan 8.280 nan 0.000 0.507 407 I N 1.778 122.402 120.570 0.089 0.000 2.465 407 I HA 0.356 4.525 4.170 -0.002 0.000 0.291 407 I C -0.293 175.873 176.117 0.082 0.000 1.014 407 I CA -0.665 60.678 61.300 0.072 0.000 1.093 407 I CB 1.724 39.786 38.000 0.104 0.000 1.267 407 I HN 0.383 nan 8.210 nan 0.000 0.431 408 c N 5.615 124.132 118.600 -0.139 0.000 2.710 408 c HA 0.871 5.440 4.570 -0.002 0.000 0.367 408 c C 0.003 173.718 174.090 -0.624 0.000 1.315 408 c CA -0.612 55.571 56.329 -0.244 0.000 1.764 408 c CB 1.695 44.144 42.510 -0.103 0.000 2.182 408 c HN 0.893 nan 8.230 nan 0.000 0.491 409 M N -0.022 119.333 119.600 -0.409 0.000 2.813 409 M HA 0.657 5.136 4.480 -0.002 0.000 0.270 409 M C -2.423 173.952 176.300 0.126 0.000 1.267 409 M CA -0.336 54.780 55.300 -0.307 0.000 0.822 409 M CB 1.811 34.441 32.600 0.049 0.000 1.671 409 M HN 0.360 nan 8.290 nan 0.000 0.468 410 D N 0.756 121.324 120.400 0.279 0.000 2.252 410 D HA 0.684 5.323 4.640 -0.002 0.000 0.245 410 D C -1.797 174.753 176.300 0.417 0.000 1.009 410 D CA 0.359 54.569 54.000 0.350 0.000 0.870 410 D CB 2.251 43.246 40.800 0.324 0.000 1.251 410 D HN 0.648 nan 8.370 nan 0.000 0.460 411 W N 1.708 123.089 121.300 0.136 0.000 3.213 411 W HA 0.456 5.115 4.660 -0.002 0.000 0.318 411 W C -1.977 174.599 176.519 0.094 0.000 1.248 411 W CA -0.725 56.699 57.345 0.131 0.000 1.187 411 W CB 1.212 30.751 29.460 0.132 0.000 1.403 411 W HN 0.440 nan 8.180 nan 0.000 0.556 412 E N 5.699 126.099 120.200 0.333 0.000 2.343 412 E HA 0.391 4.740 4.350 -0.002 0.000 0.288 412 E C -2.701 173.975 176.600 0.126 0.000 0.907 412 E CA -1.617 54.961 56.400 0.297 0.000 0.792 412 E CB 2.971 32.781 29.700 0.182 0.000 1.275 412 E HN -0.012 nan 8.360 nan 0.000 0.402 413 P HA 0.423 nan 4.420 nan 0.000 0.279 413 P C -1.004 176.357 177.300 0.102 0.000 1.276 413 P CA -0.298 62.808 63.100 0.010 0.000 0.801 413 P CB 0.342 32.115 31.700 0.121 0.000 1.127 414 F N -2.935 117.029 119.950 0.023 0.000 2.665 414 F HA 0.521 5.047 4.527 -0.002 0.000 0.308 414 F C -0.928 174.887 175.800 0.024 0.000 1.112 414 F CA -1.501 56.511 58.000 0.020 0.000 0.972 414 F CB 0.584 39.584 39.000 0.000 0.000 1.295 414 F HN -0.045 nan 8.300 nan 0.000 0.440 415 M N 4.345 124.101 119.600 0.260 0.000 2.228 415 M HA 0.537 5.016 4.480 -0.002 0.000 0.351 415 M C -0.787 175.670 176.300 0.263 0.000 1.233 415 M CA -0.188 55.222 55.300 0.183 0.000 1.129 415 M CB 0.883 33.578 32.600 0.158 0.000 1.604 415 M HN 0.721 nan 8.290 nan 0.000 0.457 416 L N 2.566 123.915 121.223 0.211 0.000 2.622 416 L HA 0.817 5.156 4.340 -0.002 0.000 0.258 416 L C -2.983 174.061 176.870 0.290 0.000 0.996 416 L CA -2.049 52.940 54.840 0.249 0.000 0.858 416 L CB -0.144 42.082 42.059 0.278 0.000 1.449 416 L HN 0.370 nan 8.230 nan 0.000 0.411 417 P HA 0.400 nan 4.420 nan 0.000 0.278 417 P C -1.687 175.729 177.300 0.193 0.000 1.258 417 P CA -0.138 63.076 63.100 0.189 0.000 0.811 417 P CB 0.769 32.522 31.700 0.088 0.000 1.063 418 Y N 1.308 121.528 120.300 -0.134 0.000 2.331 418 Y HA 0.593 5.142 4.550 -0.002 0.000 0.338 418 Y C -0.276 175.466 175.900 -0.263 0.000 0.992 418 Y CA -0.901 56.907 58.100 -0.486 0.000 1.121 418 Y CB 1.325 39.246 38.460 -0.898 0.000 1.184 418 Y HN 0.306 nan 8.280 nan 0.000 0.469 419 R N 4.517 124.415 120.500 -1.002 0.000 2.514 419 R HA 0.727 5.066 4.340 -0.002 0.000 0.296 419 R C -1.208 174.514 176.300 -0.963 0.000 1.012 419 R CA -0.587 55.061 56.100 -0.753 0.000 0.897 419 R CB 1.284 31.378 30.300 -0.344 0.000 1.184 419 R HN 0.885 nan 8.270 nan 0.000 0.440 420 A N 2.070 124.386 122.820 -0.840 0.000 2.511 420 A HA 0.434 4.753 4.320 -0.002 0.000 0.242 420 A C 1.272 178.686 177.584 -0.283 0.000 1.069 420 A CA 0.965 52.704 52.037 -0.497 0.000 0.763 420 A CB -0.089 18.796 19.000 -0.191 0.000 1.001 420 A HN 1.211 nan 8.150 nan 0.000 0.498 421 G N 0.877 109.559 108.800 -0.197 0.000 2.179 421 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.260 421 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.260 421 G C 0.170 174.976 174.900 -0.157 0.000 0.977 421 G CA 0.730 45.742 45.100 -0.146 0.000 0.641 421 G HN 0.950 nan 8.290 nan 0.000 0.533 422 Q N -1.016 118.672 119.800 -0.188 0.000 2.345 422 Q HA 0.650 4.989 4.340 -0.002 0.000 0.268 422 Q C -0.256 175.705 176.000 -0.066 0.000 1.054 422 Q CA -1.094 54.652 55.803 -0.095 0.000 0.835 422 Q CB 1.276 29.961 28.738 -0.087 0.000 1.339 422 Q HN 0.138 nan 8.270 nan 0.000 0.447 423 F N 1.394 121.325 119.950 -0.030 0.000 2.602 423 F HA -0.046 4.480 4.527 -0.002 0.000 0.367 423 F C 0.361 176.230 175.800 0.114 0.000 1.126 423 F CA 0.826 58.822 58.000 -0.006 0.000 1.321 423 F CB 0.236 39.183 39.000 -0.090 0.000 1.094 423 F HN 0.421 nan 8.300 nan 0.000 0.594 424 F N 4.342 124.319 119.950 0.045 0.000 2.646 424 F HA 0.417 4.942 4.527 -0.002 0.000 0.336 424 F C -0.423 175.336 175.800 -0.068 0.000 1.437 424 F CA -0.635 57.390 58.000 0.041 0.000 1.142 424 F CB -0.266 38.825 39.000 0.151 0.000 1.530 424 F HN 0.189 nan 8.300 nan 0.000 0.591 425 V N 1.244 120.968 119.914 -0.317 0.000 2.695 425 V HA 0.390 4.509 4.120 -0.002 0.000 0.230 425 V C 1.502 177.211 176.094 -0.642 0.000 1.110 425 V CA 0.814 62.696 62.300 -0.697 0.000 1.159 425 V CB -0.824 30.446 31.823 -0.922 0.000 0.875 425 V HN 0.712 nan 8.190 nan 0.000 0.502 426 G N 0.638 109.010 108.800 -0.714 0.000 2.341 426 G HA2 0.209 4.168 3.960 -0.002 0.000 0.278 426 G HA3 0.209 4.168 3.960 -0.002 0.000 0.278 426 G C -0.151 173.991 174.900 -1.264 0.000 1.111 426 G CA 0.429 44.798 45.100 -1.217 0.000 0.982 426 G HN 1.391 nan 8.290 nan 0.000 0.502 427 A N -0.861 121.341 122.820 -1.030 0.000 2.589 427 A HA 0.907 5.226 4.320 -0.002 0.000 0.296 427 A C -0.261 177.163 177.584 -0.267 0.000 1.062 427 A CA 0.173 51.804 52.037 -0.676 0.000 0.686 427 A CB 1.575 20.034 19.000 -0.903 0.000 1.282 427 A HN 0.951 nan 8.150 nan 0.000 0.404 428 T N 1.900 116.381 114.554 -0.122 0.000 2.792 428 T HA 0.639 4.988 4.350 -0.002 0.000 0.280 428 T C -0.843 173.841 174.700 -0.028 0.000 0.990 428 T CA -0.092 62.023 62.100 0.025 0.000 0.960 428 T CB 0.505 69.449 68.868 0.126 0.000 0.939 428 T HN 0.448 nan 8.240 nan 0.000 0.439 429 L N 2.007 123.259 121.223 0.047 0.000 2.303 429 L HA 0.944 5.282 4.340 -0.002 0.000 0.256 429 L C -0.345 176.627 176.870 0.169 0.000 1.034 429 L CA -1.056 53.869 54.840 0.141 0.000 0.832 429 L CB 1.554 43.738 42.059 0.208 0.000 1.403 429 L HN 0.724 nan 8.230 nan 0.000 0.419 430 A N 1.489 124.430 122.820 0.201 0.000 2.359 430 A HA 0.913 5.231 4.320 -0.002 0.000 0.303 430 A C -0.947 176.732 177.584 0.158 0.000 1.066 430 A CA -0.425 51.739 52.037 0.211 0.000 0.730 430 A CB 1.084 20.236 19.000 0.253 0.000 1.211 430 A HN 0.640 nan 8.150 nan 0.000 0.439 431 M N 1.867 121.524 119.600 0.095 0.000 2.664 431 M HA 0.767 5.246 4.480 -0.002 0.000 0.314 431 M C -0.848 175.404 176.300 -0.080 0.000 1.200 431 M CA -0.654 54.559 55.300 -0.144 0.000 0.916 431 M CB 1.931 34.485 32.600 -0.076 0.000 1.717 431 M HN 0.798 nan 8.290 nan 0.000 0.470 432 Y N -1.782 118.536 120.300 0.031 0.000 2.689 432 Y HA 0.700 5.248 4.550 -0.002 0.000 0.333 432 Y C -3.214 172.670 175.900 -0.026 0.000 1.208 432 Y CA -3.181 54.910 58.100 -0.014 0.000 1.055 432 Y CB -0.504 37.961 38.460 0.008 0.000 1.304 432 Y HN 0.373 nan 8.280 nan 0.000 0.455 433 P HA 0.162 nan 4.420 nan 0.000 0.266 433 P C 0.316 177.690 177.300 0.123 0.000 1.193 433 P CA 0.771 63.926 63.100 0.091 0.000 0.770 433 P CB 0.615 32.354 31.700 0.065 0.000 0.836 434 G N 2.868 111.647 108.800 -0.035 0.000 2.588 434 G HA2 0.231 4.190 3.960 -0.002 0.000 0.278 434 G HA3 0.231 4.190 3.960 -0.002 0.000 0.278 434 G C -1.649 173.303 174.900 0.085 0.000 1.307 434 G CA -0.810 44.153 45.100 -0.228 0.000 1.016 434 G HN 0.330 nan 8.290 nan 0.000 0.503 435 P HA 0.022 nan 4.420 nan 0.000 0.235 435 P C 0.761 178.182 177.300 0.201 0.000 1.177 435 P CA 0.428 63.636 63.100 0.180 0.000 0.785 435 P CB 0.434 32.212 31.700 0.131 0.000 0.885 436 N N 0.126 119.070 118.700 0.406 0.000 2.398 436 N HA 0.045 4.784 4.740 -0.002 0.000 0.188 436 N C 1.244 176.574 175.510 -0.300 0.000 1.122 436 N CA 0.294 53.425 53.050 0.135 0.000 0.866 436 N CB -0.118 38.505 38.487 0.227 0.000 0.970 436 N HN 0.125 nan 8.380 nan 0.000 0.462 437 G N 1.757 110.273 108.800 -0.473 0.000 2.544 437 G HA2 0.150 4.109 3.960 -0.002 0.000 0.242 437 G HA3 0.150 4.109 3.960 -0.002 0.000 0.242 437 G C -1.415 173.015 174.900 -0.784 0.000 1.247 437 G CA -0.778 43.585 45.100 -1.227 0.000 0.840 437 G HN -0.017 nan 8.290 nan 0.000 0.578 438 P HA -0.109 nan 4.420 nan 0.000 0.217 438 P C 1.763 178.882 177.300 -0.301 0.000 1.148 438 P CA 2.238 65.037 63.100 -0.502 0.000 0.828 438 P CB 0.237 31.651 31.700 -0.476 0.000 0.783 439 T N -6.559 107.829 114.554 -0.277 0.000 3.040 439 T HA 0.325 4.673 4.350 -0.002 0.000 0.266 439 T C 0.676 175.287 174.700 -0.148 0.000 1.005 439 T CA -0.368 61.628 62.100 -0.173 0.000 0.906 439 T CB -0.372 68.411 68.868 -0.142 0.000 1.082 439 T HN -0.089 nan 8.240 nan 0.000 0.531 440 K N 0.141 120.430 120.400 -0.185 0.000 3.339 440 K HA -0.159 4.159 4.320 -0.002 0.000 0.299 440 K C 0.579 177.134 176.600 -0.076 0.000 1.270 440 K CA 0.999 57.216 56.287 -0.116 0.000 0.875 440 K CB -1.082 31.377 32.500 -0.068 0.000 1.298 440 K HN 0.395 nan 8.250 nan 0.000 0.485 441 K N 0.136 120.473 120.400 -0.106 0.000 2.412 441 K HA 0.077 4.396 4.320 -0.002 0.000 0.202 441 K C -0.474 176.069 176.600 -0.096 0.000 1.102 441 K CA -0.082 56.151 56.287 -0.091 0.000 1.027 441 K CB 0.641 33.074 32.500 -0.112 0.000 0.931 441 K HN 0.093 nan 8.250 nan 0.000 0.557 442 E N 0.823 120.972 120.200 -0.085 0.000 2.360 442 E HA 0.100 4.449 4.350 -0.002 0.000 0.269 442 E C 0.298 177.012 176.600 0.190 0.000 1.022 442 E CA 0.486 56.900 56.400 0.024 0.000 0.887 442 E CB 0.590 30.340 29.700 0.083 0.000 0.990 442 E HN 0.102 nan 8.360 nan 0.000 0.426 443 M N 1.208 120.900 119.600 0.153 0.000 2.416 443 M HA 0.332 4.810 4.480 -0.002 0.000 0.337 443 M C 0.411 176.848 176.300 0.229 0.000 1.074 443 M CA -0.156 55.254 55.300 0.183 0.000 0.968 443 M CB 1.059 33.689 32.600 0.051 0.000 1.472 443 M HN 0.484 nan 8.290 nan 0.000 0.539 444 G N 0.774 109.709 108.800 0.224 0.000 2.660 444 G HA2 0.785 4.744 3.960 -0.002 0.000 0.294 444 G HA3 0.785 4.744 3.960 -0.002 0.000 0.294 444 G C -1.610 173.264 174.900 -0.042 0.000 1.369 444 G CA -0.293 44.887 45.100 0.134 0.000 0.912 444 G HN 0.224 nan 8.290 nan 0.000 0.479 445 Q N -0.159 119.524 119.800 -0.194 0.000 2.391 445 Q HA 0.407 4.745 4.340 -0.002 0.000 0.279 445 Q C -1.199 174.636 176.000 -0.276 0.000 1.028 445 Q CA -0.830 54.724 55.803 -0.415 0.000 0.836 445 Q CB 2.860 31.114 28.738 -0.807 0.000 1.414 445 Q HN 0.404 nan 8.270 nan 0.000 0.397 446 I N 1.939 122.363 120.570 -0.243 0.000 2.328 446 I HA 0.436 4.604 4.170 -0.002 0.000 0.287 446 I C -0.405 175.596 176.117 -0.194 0.000 1.012 446 I CA -0.193 61.006 61.300 -0.169 0.000 1.195 446 I CB 0.917 38.838 38.000 -0.132 0.000 1.350 446 I HN 0.538 nan 8.210 nan 0.000 0.464 447 R N 4.468 124.764 120.500 -0.340 0.000 2.494 447 R HA 0.752 5.091 4.340 -0.002 0.000 0.305 447 R C -0.731 175.012 176.300 -0.928 0.000 0.959 447 R CA -0.523 55.184 56.100 -0.655 0.000 0.864 447 R CB 1.828 31.745 30.300 -0.638 0.000 1.159 447 R HN 0.724 nan 8.270 nan 0.000 0.446 448 A N 4.839 126.880 122.820 -1.299 0.000 2.260 448 A HA 0.530 4.849 4.320 -0.002 0.000 0.308 448 A C -1.178 175.830 177.584 -0.961 0.000 1.254 448 A CA -0.306 51.015 52.037 -1.193 0.000 0.874 448 A CB 0.131 18.090 19.000 -1.734 0.000 1.153 448 A HN 0.588 nan 8.150 nan 0.000 0.527 449 F N 0.877 120.564 119.950 -0.438 0.000 2.507 449 F HA 0.371 4.897 4.527 -0.002 0.000 0.327 449 F C 0.451 176.114 175.800 -0.228 0.000 1.068 449 F CA -0.642 57.187 58.000 -0.284 0.000 0.965 449 F CB 1.718 40.591 39.000 -0.211 0.000 1.192 449 F HN 0.573 nan 8.300 nan 0.000 0.476 450 D N 2.560 123.009 120.400 0.081 0.000 2.274 450 D HA 0.217 4.856 4.640 -0.002 0.000 0.239 450 D C 0.672 176.988 176.300 0.026 0.000 1.104 450 D CA -0.091 53.921 54.000 0.020 0.000 0.840 450 D CB 1.259 42.058 40.800 -0.002 0.000 1.100 450 D HN 0.541 nan 8.370 nan 0.000 0.477 451 L N 2.849 124.078 121.223 0.009 0.000 2.376 451 L HA -0.085 4.253 4.340 -0.002 0.000 0.219 451 L C 2.379 179.209 176.870 -0.067 0.000 1.133 451 L CA 0.993 55.805 54.840 -0.047 0.000 0.816 451 L CB -0.301 41.718 42.059 -0.068 0.000 0.933 451 L HN 0.504 nan 8.230 nan 0.000 0.449 452 T N -5.319 109.208 114.554 -0.044 0.000 3.067 452 T HA -0.057 4.292 4.350 -0.002 0.000 0.257 452 T C 1.609 176.278 174.700 -0.051 0.000 1.105 452 T CA 1.038 63.107 62.100 -0.051 0.000 1.104 452 T CB -0.044 68.803 68.868 -0.036 0.000 0.925 452 T HN 0.381 nan 8.240 nan 0.000 0.498 453 T N -3.010 111.520 114.554 -0.040 0.000 2.954 453 T HA 0.461 4.810 4.350 -0.002 0.000 0.252 453 T C 1.813 176.487 174.700 -0.043 0.000 0.983 453 T CA 0.825 62.903 62.100 -0.038 0.000 0.941 453 T CB -0.203 68.653 68.868 -0.020 0.000 1.141 453 T HN 0.985 nan 8.240 nan 0.000 0.500 454 G N 1.612 110.389 108.800 -0.039 0.000 2.147 454 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.244 454 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.244 454 G C -0.264 174.685 174.900 0.082 0.000 1.005 454 G CA 0.144 45.207 45.100 -0.062 0.000 0.713 454 G HN 0.694 nan 8.290 nan 0.000 0.515 455 K N 0.379 120.847 120.400 0.113 0.000 2.156 455 K HA 0.769 5.087 4.320 -0.002 0.000 0.271 455 K C 0.556 177.216 176.600 0.100 0.000 0.995 455 K CA 0.241 56.594 56.287 0.111 0.000 0.890 455 K CB 1.579 34.096 32.500 0.028 0.000 1.073 455 K HN 0.658 nan 8.250 nan 0.000 0.454 456 A N 2.976 125.775 122.820 -0.035 0.000 2.409 456 A HA 0.169 4.488 4.320 -0.002 0.000 0.262 456 A C 0.395 177.818 177.584 -0.270 0.000 1.113 456 A CA -0.055 51.746 52.037 -0.392 0.000 0.790 456 A CB 0.191 18.939 19.000 -0.420 0.000 1.046 456 A HN 0.782 nan 8.150 nan 0.000 0.496 457 K N 1.886 122.068 120.400 -0.363 0.000 2.128 457 K HA 0.105 4.424 4.320 -0.002 0.000 0.202 457 K C 0.234 176.811 176.600 -0.038 0.000 1.050 457 K CA 1.054 57.233 56.287 -0.180 0.000 0.966 457 K CB 0.210 32.599 32.500 -0.186 0.000 0.759 457 K HN 0.908 nan 8.250 nan 0.000 0.454 458 W N -0.710 120.494 121.300 -0.161 0.000 3.066 458 W HA 0.433 5.092 4.660 -0.002 0.000 0.330 458 W C -1.611 174.785 176.519 -0.206 0.000 1.253 458 W CA -0.841 56.425 57.345 -0.132 0.000 1.187 458 W CB 0.769 30.187 29.460 -0.071 0.000 1.434 458 W HN -0.391 nan 8.180 nan 0.000 0.572 459 T N 2.228 116.974 114.554 0.319 0.000 2.916 459 T HA 0.359 4.708 4.350 -0.002 0.000 0.298 459 T C -1.089 173.716 174.700 0.175 0.000 1.031 459 T CA -0.682 61.478 62.100 0.099 0.000 0.993 459 T CB 2.494 71.255 68.868 -0.179 0.000 1.045 459 T HN 0.360 nan 8.240 nan 0.000 0.454 460 K N 2.204 122.657 120.400 0.088 0.000 2.376 460 K HA 0.410 4.729 4.320 -0.002 0.000 0.257 460 K C -1.357 175.194 176.600 -0.083 0.000 0.939 460 K CA -0.712 55.608 56.287 0.055 0.000 0.809 460 K CB 1.276 33.837 32.500 0.102 0.000 1.121 460 K HN 0.523 nan 8.250 nan 0.000 0.425 461 W N 2.185 123.489 121.300 0.007 0.000 2.381 461 W HA 0.290 4.949 4.660 -0.002 0.000 0.329 461 W C 0.285 176.811 176.519 0.012 0.000 1.157 461 W CA -0.292 57.042 57.345 -0.018 0.000 1.240 461 W CB 0.986 30.416 29.460 -0.051 0.000 1.199 461 W HN 0.270 nan 8.180 nan 0.000 0.579 462 E N 1.509 121.881 120.200 0.286 0.000 2.275 462 E HA 0.086 4.435 4.350 -0.002 0.000 0.270 462 E C 0.628 177.327 176.600 0.165 0.000 0.882 462 E CA -0.781 55.747 56.400 0.214 0.000 0.758 462 E CB 2.170 32.009 29.700 0.233 0.000 1.195 462 E HN 0.472 nan 8.360 nan 0.000 0.419 463 K N 2.181 122.607 120.400 0.043 0.000 2.059 463 K HA -0.101 4.218 4.320 -0.002 0.000 0.212 463 K C 0.006 176.391 176.600 -0.358 0.000 1.050 463 K CA 1.531 57.684 56.287 -0.223 0.000 0.927 463 K CB 0.102 32.392 32.500 -0.350 0.000 0.714 463 K HN 0.220 nan 8.250 nan 0.000 0.447 464 F N -0.075 119.952 119.950 0.127 0.000 2.523 464 F HA 0.475 5.001 4.527 -0.002 0.000 0.329 464 F C 0.259 176.217 175.800 0.264 0.000 1.061 464 F CA -1.152 56.965 58.000 0.196 0.000 0.967 464 F CB 1.017 40.148 39.000 0.218 0.000 1.218 464 F HN -0.032 nan 8.300 nan 0.000 0.480 465 A N 0.897 124.068 122.820 0.585 0.000 2.586 465 A HA 0.394 4.713 4.320 -0.002 0.000 0.231 465 A C 0.208 178.061 177.584 0.448 0.000 1.055 465 A CA 0.181 52.516 52.037 0.496 0.000 0.756 465 A CB -0.492 18.905 19.000 0.662 0.000 0.988 465 A HN 0.987 nan 8.150 nan 0.000 0.509 466 A N 2.569 125.589 122.820 0.332 0.000 3.094 466 A HA 0.305 4.624 4.320 -0.002 0.000 0.288 466 A C 0.733 178.488 177.584 0.285 0.000 1.519 466 A CA -0.494 51.705 52.037 0.270 0.000 1.227 466 A CB -0.635 18.417 19.000 0.087 0.000 1.175 466 A HN 1.041 nan 8.150 nan 0.000 0.568 467 W N 1.804 123.203 121.300 0.165 0.000 2.467 467 W HA -0.077 4.581 4.660 -0.002 0.000 0.275 467 W C 1.399 178.033 176.519 0.192 0.000 1.239 467 W CA 1.713 59.157 57.345 0.166 0.000 1.266 467 W CB 0.180 29.744 29.460 0.175 0.000 1.112 467 W HN 0.662 nan 8.180 nan 0.000 0.576 468 G N -0.217 108.797 108.800 0.357 0.000 2.595 468 G HA2 0.330 4.289 3.960 -0.002 0.000 0.213 468 G HA3 0.330 4.289 3.960 -0.002 0.000 0.213 468 G C 0.585 175.605 174.900 0.201 0.000 1.141 468 G CA 0.787 46.066 45.100 0.298 0.000 0.806 468 G HN 0.454 nan 8.290 nan 0.000 0.530 469 G N -1.248 107.665 108.800 0.188 0.000 2.352 469 G HA2 0.400 4.359 3.960 -0.002 0.000 0.324 469 G HA3 0.400 4.359 3.960 -0.002 0.000 0.324 469 G C -0.246 174.821 174.900 0.279 0.000 1.249 469 G CA 0.248 45.446 45.100 0.162 0.000 1.053 469 G HN 1.325 nan 8.290 nan 0.000 0.492 470 T N -2.527 112.221 114.554 0.322 0.000 2.883 470 T HA 0.781 5.130 4.350 -0.002 0.000 0.296 470 T C -1.035 174.005 174.700 0.566 0.000 1.117 470 T CA -0.135 62.226 62.100 0.434 0.000 1.006 470 T CB 2.103 71.192 68.868 0.367 0.000 1.191 470 T HN 2.015 nan 8.240 nan 0.000 0.508 471 L N 1.443 122.969 121.223 0.506 0.000 2.362 471 L HA 0.794 5.133 4.340 -0.002 0.000 0.271 471 L C -1.773 175.341 176.870 0.406 0.000 1.002 471 L CA -0.989 54.072 54.840 0.369 0.000 0.818 471 L CB 1.974 44.114 42.059 0.134 0.000 1.298 471 L HN 0.880 nan 8.230 nan 0.000 0.420 472 Y N 2.902 123.362 120.300 0.267 0.000 2.341 472 Y HA 0.686 5.235 4.550 -0.001 0.000 0.338 472 Y C -0.561 175.466 175.900 0.212 0.000 0.965 472 Y CA -0.286 57.956 58.100 0.237 0.000 1.108 472 Y CB 1.640 40.258 38.460 0.264 0.000 1.180 472 Y HN 0.772 nan 8.280 nan 0.000 0.458 473 T N 2.686 116.796 114.554 -0.739 0.000 2.841 473 T HA 0.266 4.615 4.350 -0.002 0.000 0.283 473 T C 0.701 175.024 174.700 -0.628 0.000 1.000 473 T CA -1.022 60.846 62.100 -0.386 0.000 0.977 473 T CB 1.876 70.695 68.868 -0.082 0.000 0.979 473 T HN 0.839 nan 8.240 nan 0.000 0.446 474 K N 2.017 122.342 120.400 -0.124 0.000 2.242 474 K HA -0.149 4.170 4.320 -0.002 0.000 0.206 474 K C 2.125 178.728 176.600 0.004 0.000 1.045 474 K CA 1.764 58.102 56.287 0.085 0.000 0.930 474 K CB -0.843 31.736 32.500 0.131 0.000 0.726 474 K HN 0.904 nan 8.250 nan 0.000 0.462 475 G N -0.318 108.436 108.800 -0.076 0.000 2.586 475 G HA2 -0.090 3.869 3.960 -0.002 0.000 0.215 475 G HA3 -0.090 3.869 3.960 -0.002 0.000 0.215 475 G C 0.765 175.625 174.900 -0.066 0.000 1.128 475 G CA 0.743 45.812 45.100 -0.052 0.000 0.774 475 G HN 0.510 nan 8.290 nan 0.000 0.543 476 G N -1.361 107.366 108.800 -0.122 0.000 2.167 476 G HA2 -0.096 3.863 3.960 -0.002 0.000 0.194 476 G HA3 -0.096 3.863 3.960 -0.002 0.000 0.194 476 G C -0.308 174.510 174.900 -0.136 0.000 1.027 476 G CA -0.202 44.897 45.100 -0.001 0.000 0.717 476 G HN 0.331 nan 8.290 nan 0.000 0.501 477 L N -0.186 120.816 121.223 -0.368 0.000 2.370 477 L HA 0.854 5.193 4.340 -0.002 0.000 0.266 477 L C 0.166 176.790 176.870 -0.410 0.000 1.002 477 L CA -1.602 52.977 54.840 -0.434 0.000 0.818 477 L CB 1.700 43.367 42.059 -0.652 0.000 1.325 477 L HN 0.387 nan 8.230 nan 0.000 0.418 478 V N 2.064 121.779 119.914 -0.332 0.000 2.357 478 V HA 0.578 4.697 4.120 -0.002 0.000 0.284 478 V C -1.508 174.568 176.094 -0.030 0.000 1.018 478 V CA -0.321 61.920 62.300 -0.098 0.000 0.841 478 V CB 1.242 32.967 31.823 -0.163 0.000 0.991 478 V HN 0.710 nan 8.190 nan 0.000 0.437 479 W N 7.525 128.910 121.300 0.142 0.000 2.478 479 W HA 0.743 5.402 4.660 -0.002 0.000 0.318 479 W C -0.566 176.157 176.519 0.340 0.000 1.062 479 W CA -0.386 57.059 57.345 0.167 0.000 1.210 479 W CB 1.399 30.881 29.460 0.037 0.000 1.325 479 W HN 0.763 nan 8.180 nan 0.000 0.496 480 Y N 0.338 120.853 120.300 0.360 0.000 2.624 480 Y HA 0.846 5.395 4.550 -0.002 0.000 0.334 480 Y C -1.122 174.952 175.900 0.290 0.000 1.155 480 Y CA -2.502 55.780 58.100 0.304 0.000 1.046 480 Y CB 0.438 39.051 38.460 0.256 0.000 1.316 480 Y HN 0.553 nan 8.280 nan 0.000 0.457 481 A N 1.464 124.493 122.820 0.350 0.000 2.325 481 A HA 0.828 5.147 4.320 -0.002 0.000 0.333 481 A C -0.160 177.628 177.584 0.339 0.000 1.155 481 A CA -0.145 52.047 52.037 0.257 0.000 0.814 481 A CB 0.734 19.904 19.000 0.283 0.000 1.206 481 A HN 1.189 nan 8.150 nan 0.000 0.482 482 T N -0.663 114.058 114.554 0.279 0.000 2.950 482 T HA 0.545 4.893 4.350 -0.002 0.000 0.288 482 T C 0.831 175.686 174.700 0.259 0.000 1.035 482 T CA -0.716 61.585 62.100 0.335 0.000 1.028 482 T CB 0.790 69.859 68.868 0.335 0.000 1.109 482 T HN 0.354 nan 8.240 nan 0.000 0.514 483 L N 0.558 121.917 121.223 0.227 0.000 2.291 483 L HA 0.057 4.395 4.340 -0.002 0.000 0.214 483 L C 1.670 178.518 176.870 -0.036 0.000 1.120 483 L CA 1.083 55.963 54.840 0.066 0.000 0.799 483 L CB -0.488 41.556 42.059 -0.026 0.000 0.925 483 L HN 0.801 nan 8.230 nan 0.000 0.446 484 D N -1.126 119.305 120.400 0.052 0.000 2.340 484 D HA 0.077 4.716 4.640 -0.002 0.000 0.220 484 D C 1.350 177.705 176.300 0.091 0.000 1.039 484 D CA 0.725 54.761 54.000 0.059 0.000 0.866 484 D CB 0.275 41.175 40.800 0.167 0.000 0.913 484 D HN 0.176 nan 8.370 nan 0.000 0.523 485 G N -1.051 107.793 108.800 0.072 0.000 2.148 485 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.203 485 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.203 485 G C -0.480 174.309 174.900 -0.185 0.000 0.993 485 G CA -0.446 44.617 45.100 -0.061 0.000 0.661 485 G HN 0.322 nan 8.290 nan 0.000 0.518 486 Y N -0.529 119.784 120.300 0.021 0.000 2.420 486 Y HA 0.735 5.284 4.550 -0.002 0.000 0.334 486 Y C 0.571 176.456 175.900 -0.026 0.000 1.094 486 Y CA -0.990 57.090 58.100 -0.034 0.000 1.126 486 Y CB 1.680 40.086 38.460 -0.090 0.000 1.217 486 Y HN 0.160 nan 8.280 nan 0.000 0.462 487 L N 3.615 124.915 121.223 0.128 0.000 2.317 487 L HA 0.550 4.888 4.340 -0.002 0.000 0.281 487 L C -1.111 175.770 176.870 0.019 0.000 1.024 487 L CA -0.594 54.311 54.840 0.108 0.000 0.810 487 L CB 1.291 43.441 42.059 0.152 0.000 1.240 487 L HN 0.725 nan 8.230 nan 0.000 0.427 488 K N 3.021 123.351 120.400 -0.118 0.000 2.395 488 K HA 0.783 5.102 4.320 -0.002 0.000 0.247 488 K C -1.322 175.243 176.600 -0.059 0.000 0.973 488 K CA -0.770 55.413 56.287 -0.172 0.000 0.828 488 K CB 2.358 34.541 32.500 -0.527 0.000 1.272 488 K HN 0.621 nan 8.250 nan 0.000 0.439 489 A N 2.535 125.283 122.820 -0.120 0.000 2.335 489 A HA 0.656 4.974 4.320 -0.002 0.000 0.304 489 A C -1.039 176.364 177.584 -0.302 0.000 1.118 489 A CA -0.702 51.028 52.037 -0.513 0.000 0.757 489 A CB 0.343 18.768 19.000 -0.958 0.000 1.188 489 A HN 0.581 nan 8.150 nan 0.000 0.460 490 L N 0.915 121.975 121.223 -0.272 0.000 2.303 490 L HA 0.515 4.854 4.340 -0.002 0.000 0.266 490 L C -0.213 176.507 176.870 -0.249 0.000 1.011 490 L CA -1.147 53.572 54.840 -0.201 0.000 0.818 490 L CB 1.405 43.397 42.059 -0.111 0.000 1.326 490 L HN 0.618 nan 8.230 nan 0.000 0.435 491 D N 1.545 121.802 120.400 -0.239 0.000 2.358 491 D HA -0.041 4.598 4.640 -0.002 0.000 0.258 491 D C 0.967 177.181 176.300 -0.143 0.000 1.223 491 D CA -0.035 53.852 54.000 -0.188 0.000 0.886 491 D CB 0.860 41.552 40.800 -0.180 0.000 1.120 491 D HN 0.631 nan 8.370 nan 0.000 0.482 492 N N 4.722 123.413 118.700 -0.014 0.000 2.348 492 N HA -0.246 4.493 4.740 -0.002 0.000 0.185 492 N C 1.279 177.032 175.510 0.406 0.000 1.019 492 N CA 0.984 54.135 53.050 0.167 0.000 0.880 492 N CB -0.136 38.503 38.487 0.253 0.000 0.965 492 N HN 0.476 nan 8.380 nan 0.000 0.437 493 K N 0.889 121.395 120.400 0.176 0.000 2.057 493 K HA -0.137 4.181 4.320 -0.002 0.000 0.206 493 K C 0.173 176.801 176.600 0.047 0.000 1.050 493 K CA 1.903 58.284 56.287 0.156 0.000 0.935 493 K CB 0.063 32.589 32.500 0.044 0.000 0.715 493 K HN 0.364 nan 8.250 nan 0.000 0.439 494 D N -2.775 117.397 120.400 -0.381 0.000 2.530 494 D HA 0.101 4.740 4.640 -0.002 0.000 0.253 494 D C 0.676 176.094 176.300 -1.470 0.000 1.338 494 D CA 0.415 53.968 54.000 -0.745 0.000 0.806 494 D CB 0.220 40.826 40.800 -0.323 0.000 1.160 494 D HN 0.301 nan 8.370 nan 0.000 0.514 495 G N 1.988 109.676 108.800 -1.852 0.000 2.168 495 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.257 495 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.257 495 G C 0.145 174.596 174.900 -0.749 0.000 0.997 495 G CA 0.637 44.635 45.100 -1.837 0.000 0.708 495 G HN 0.776 nan 8.290 nan 0.000 0.520 496 K N 0.218 120.313 120.400 -0.508 0.000 2.298 496 K HA 0.513 4.832 4.320 -0.002 0.000 0.280 496 K C 0.074 176.546 176.600 -0.212 0.000 1.032 496 K CA -0.590 55.526 56.287 -0.285 0.000 0.958 496 K CB 1.417 33.790 32.500 -0.212 0.000 0.978 496 K HN 0.191 nan 8.250 nan 0.000 0.472 497 E N 3.768 123.880 120.200 -0.148 0.000 2.159 497 E HA -0.010 4.338 4.350 -0.002 0.000 0.272 497 E C 0.167 176.708 176.600 -0.099 0.000 1.138 497 E CA -0.126 56.207 56.400 -0.110 0.000 0.915 497 E CB 0.369 30.014 29.700 -0.092 0.000 1.028 497 E HN 0.649 nan 8.360 nan 0.000 0.423 498 L N 4.237 125.402 121.223 -0.096 0.000 2.416 498 L HA 0.224 4.563 4.340 -0.002 0.000 0.216 498 L C 0.447 177.354 176.870 0.062 0.000 1.098 498 L CA -0.013 54.794 54.840 -0.054 0.000 0.840 498 L CB 0.130 42.126 42.059 -0.106 0.000 0.981 498 L HN 0.554 nan 8.230 nan 0.000 0.462 499 W N 0.761 121.947 121.300 -0.189 0.000 2.989 499 W HA 0.389 5.048 4.660 -0.003 0.000 0.344 499 W C -1.840 174.601 176.519 -0.129 0.000 1.233 499 W CA -0.821 56.440 57.345 -0.140 0.000 1.187 499 W CB 1.159 30.524 29.460 -0.159 0.000 1.443 499 W HN 0.049 nan 8.180 nan 0.000 0.573 500 N N 1.679 119.830 118.700 -0.915 0.000 3.265 500 N HA 0.548 5.287 4.740 -0.002 0.000 0.235 500 N C -2.434 172.419 175.510 -1.095 0.000 1.343 500 N CA -0.692 51.839 53.050 -0.865 0.000 0.904 500 N CB 1.642 39.904 38.487 -0.375 0.000 1.492 500 N HN 0.458 nan 8.380 nan 0.000 0.504 501 F N 0.264 119.737 119.950 -0.795 0.000 2.581 501 F HA 0.594 5.120 4.527 -0.002 0.000 0.311 501 F C -1.020 174.655 175.800 -0.209 0.000 1.113 501 F CA -0.757 56.963 58.000 -0.468 0.000 0.935 501 F CB 1.884 40.663 39.000 -0.369 0.000 1.232 501 F HN 0.712 nan 8.300 nan 0.000 0.445 502 K N 7.012 126.899 120.400 -0.854 0.000 2.267 502 K HA 0.439 4.758 4.320 -0.002 0.000 0.282 502 K C -0.921 175.325 176.600 -0.589 0.000 1.078 502 K CA -0.145 55.628 56.287 -0.856 0.000 0.903 502 K CB 0.383 32.362 32.500 -0.868 0.000 1.111 502 K HN 0.724 nan 8.250 nan 0.000 0.475 503 M N 5.823 125.288 119.600 -0.225 0.000 2.227 503 M HA 0.222 4.701 4.480 -0.002 0.000 0.316 503 M C -1.404 174.722 176.300 -0.291 0.000 1.144 503 M CA -2.075 53.182 55.300 -0.071 0.000 1.121 503 M CB 0.539 33.178 32.600 0.065 0.000 1.440 503 M HN 0.425 nan 8.290 nan 0.000 0.473 504 P HA -0.037 nan 4.420 nan 0.000 0.220 504 P C -0.018 177.140 177.300 -0.237 0.000 1.148 504 P CA 0.973 63.830 63.100 -0.405 0.000 0.803 504 P CB 0.316 31.656 31.700 -0.601 0.000 0.782 505 S N -2.728 112.870 115.700 -0.170 0.000 2.625 505 S HA 0.615 5.084 4.470 -0.002 0.000 0.271 505 S C -0.331 174.309 174.600 0.067 0.000 1.161 505 S CA -0.594 57.610 58.200 0.006 0.000 0.820 505 S CB 0.686 63.982 63.200 0.160 0.000 1.137 505 S HN 0.056 nan 8.310 nan 0.000 0.470 506 G N 0.305 109.144 108.800 0.064 0.000 2.559 506 G HA2 0.455 4.413 3.960 -0.002 0.000 0.235 506 G HA3 0.455 4.413 3.960 -0.002 0.000 0.235 506 G C 0.245 175.247 174.900 0.171 0.000 1.266 506 G CA 0.192 45.345 45.100 0.088 0.000 0.847 506 G HN 0.882 nan 8.290 nan 0.000 0.583 507 G N -0.219 108.706 108.800 0.207 0.000 2.416 507 G HA2 0.514 4.473 3.960 -0.002 0.000 0.324 507 G HA3 0.514 4.473 3.960 -0.002 0.000 0.324 507 G C 0.424 175.501 174.900 0.295 0.000 1.194 507 G CA -0.622 44.637 45.100 0.264 0.000 0.922 507 G HN 1.092 nan 8.290 nan 0.000 0.467 508 I N 0.509 121.276 120.570 0.328 0.000 3.947 508 I HA 0.505 4.674 4.170 -0.002 0.000 0.327 508 I C 0.607 176.986 176.117 0.438 0.000 1.519 508 I CA -0.630 60.929 61.300 0.432 0.000 1.122 508 I CB 0.843 39.106 38.000 0.439 0.000 1.146 508 I HN 0.433 nan 8.210 nan 0.000 0.442 509 G N 0.321 109.343 108.800 0.370 0.000 2.932 509 G HA2 0.607 4.565 3.960 -0.002 0.000 0.283 509 G HA3 0.607 4.565 3.960 -0.002 0.000 0.283 509 G C -1.411 173.678 174.900 0.314 0.000 1.336 509 G CA -0.615 44.700 45.100 0.357 0.000 1.056 509 G HN 0.074 nan 8.290 nan 0.000 0.522 510 S N -0.009 115.860 115.700 0.281 0.000 2.501 510 S HA 0.722 5.190 4.470 -0.002 0.000 0.301 510 S C -2.544 172.250 174.600 0.324 0.000 1.096 510 S CA -1.266 57.109 58.200 0.292 0.000 1.063 510 S CB 1.659 64.942 63.200 0.138 0.000 1.042 510 S HN 0.284 nan 8.310 nan 0.000 0.494 511 P HA 0.324 nan 4.420 nan 0.000 0.272 511 P C -0.824 176.450 177.300 -0.042 0.000 1.223 511 P CA -0.345 62.831 63.100 0.127 0.000 0.784 511 P CB 0.424 32.189 31.700 0.108 0.000 0.923 512 M N -0.598 118.809 119.600 -0.321 0.000 2.755 512 M HA 0.849 5.327 4.480 -0.002 0.000 0.298 512 M C -0.432 175.421 176.300 -0.746 0.000 1.251 512 M CA -0.484 54.285 55.300 -0.887 0.000 0.817 512 M CB 1.417 33.251 32.600 -1.277 0.000 1.760 512 M HN 0.135 nan 8.290 nan 0.000 0.473 513 T N 0.363 114.387 114.554 -0.882 0.000 2.894 513 T HA 0.831 5.179 4.350 -0.002 0.000 0.309 513 T C -2.157 172.503 174.700 -0.065 0.000 1.208 513 T CA -0.439 61.407 62.100 -0.423 0.000 1.016 513 T CB 1.086 69.711 68.868 -0.405 0.000 1.192 513 T HN 1.041 nan 8.240 nan 0.000 0.491 514 Y N -0.724 119.530 120.300 -0.076 0.000 2.689 514 Y HA 0.812 5.360 4.550 -0.003 0.000 0.333 514 Y C -0.972 175.016 175.900 0.147 0.000 1.208 514 Y CA -1.149 56.995 58.100 0.073 0.000 1.055 514 Y CB 0.739 39.239 38.460 0.066 0.000 1.304 514 Y HN 0.465 nan 8.280 nan 0.000 0.455 515 S N 1.375 117.255 115.700 0.300 0.000 2.537 515 S HA 0.772 5.241 4.470 -0.002 0.000 0.301 515 S C -2.013 172.902 174.600 0.524 0.000 1.092 515 S CA -0.528 57.835 58.200 0.272 0.000 1.048 515 S CB 1.237 64.547 63.200 0.183 0.000 1.053 515 S HN 0.617 nan 8.310 nan 0.000 0.501 516 F N 2.531 122.657 119.950 0.293 0.000 2.881 516 F HA 0.355 4.880 4.527 -0.004 0.000 0.348 516 F C -0.425 175.505 175.800 0.217 0.000 1.240 516 F CA -0.772 57.389 58.000 0.268 0.000 1.130 516 F CB 0.587 39.763 39.000 0.294 0.000 1.417 516 F HN 0.699 nan 8.300 nan 0.000 0.585 517 K N 4.525 124.563 120.400 -0.604 0.000 3.148 517 K HA -0.153 4.166 4.320 -0.002 0.000 0.267 517 K C 0.936 177.434 176.600 -0.169 0.000 0.996 517 K CA 1.056 57.071 56.287 -0.454 0.000 0.737 517 K CB -1.400 30.752 32.500 -0.581 0.000 1.308 517 K HN 1.566 nan 8.250 nan 0.000 0.470 518 G N -0.341 108.407 108.800 -0.088 0.000 2.162 518 G HA2 -0.361 3.598 3.960 -0.002 0.000 0.260 518 G HA3 -0.361 3.598 3.960 -0.002 0.000 0.260 518 G C -0.149 174.721 174.900 -0.050 0.000 0.976 518 G CA 0.979 46.048 45.100 -0.051 0.000 0.655 518 G HN 0.379 nan 8.290 nan 0.000 0.533 519 K N 0.000 120.381 120.400 -0.032 0.000 2.316 519 K HA 0.523 4.842 4.320 -0.002 0.000 0.251 519 K C 0.028 176.512 176.600 -0.193 0.000 0.934 519 K CA -0.716 55.479 56.287 -0.153 0.000 0.802 519 K CB 1.919 34.242 32.500 -0.294 0.000 1.171 519 K HN 0.257 nan 8.250 nan 0.000 0.426 520 Q N 2.528 122.150 119.800 -0.296 0.000 2.259 520 Q HA 0.221 4.560 4.340 -0.002 0.000 0.249 520 Q C -1.382 174.251 176.000 -0.612 0.000 0.914 520 Q CA -0.292 55.325 55.803 -0.310 0.000 0.904 520 Q CB 0.610 29.203 28.738 -0.242 0.000 1.213 520 Q HN 0.472 nan 8.270 nan 0.000 0.428 521 Y N 2.120 122.062 120.300 -0.596 0.000 2.562 521 Y HA 0.504 5.053 4.550 -0.002 0.000 0.343 521 Y C -0.313 175.140 175.900 -0.745 0.000 1.025 521 Y CA -1.151 56.513 58.100 -0.728 0.000 1.082 521 Y CB 1.487 39.326 38.460 -1.036 0.000 1.264 521 Y HN 0.469 nan 8.280 nan 0.000 0.478 522 I N 1.844 122.162 120.570 -0.421 0.000 2.418 522 I HA 0.507 4.676 4.170 -0.002 0.000 0.287 522 I C 0.212 176.225 176.117 -0.174 0.000 1.008 522 I CA -0.807 60.215 61.300 -0.464 0.000 1.104 522 I CB 1.123 38.651 38.000 -0.787 0.000 1.264 522 I HN 0.728 nan 8.210 nan 0.000 0.438 523 G N 3.089 111.796 108.800 -0.155 0.000 2.452 523 G HA2 0.592 4.551 3.960 -0.002 0.000 0.324 523 G HA3 0.592 4.551 3.960 -0.002 0.000 0.324 523 G C -1.152 173.750 174.900 0.003 0.000 1.214 523 G CA -0.481 44.584 45.100 -0.058 0.000 0.947 523 G HN 0.504 nan 8.290 nan 0.000 0.478 524 S N 1.723 117.486 115.700 0.104 0.000 2.614 524 S HA 0.542 5.011 4.470 -0.002 0.000 0.275 524 S C 0.063 174.777 174.600 0.190 0.000 1.161 524 S CA -0.822 57.485 58.200 0.178 0.000 0.969 524 S CB 0.896 64.256 63.200 0.268 0.000 1.059 524 S HN 0.465 nan 8.310 nan 0.000 0.482 525 M N 3.721 123.423 119.600 0.169 0.000 2.157 525 M HA 0.355 4.833 4.480 -0.002 0.000 0.304 525 M C -0.353 176.065 176.300 0.197 0.000 1.171 525 M CA -0.001 55.362 55.300 0.106 0.000 1.157 525 M CB -0.301 32.372 32.600 0.122 0.000 1.403 525 M HN 0.788 nan 8.290 nan 0.000 0.473 526 Y N -2.700 117.663 120.300 0.106 0.000 2.544 526 Y HA 0.702 5.250 4.550 -0.003 0.000 0.342 526 Y C -0.356 175.555 175.900 0.018 0.000 1.062 526 Y CA -1.447 56.700 58.100 0.079 0.000 1.023 526 Y CB 1.314 39.808 38.460 0.057 0.000 1.308 526 Y HN 0.950 nan 8.280 nan 0.000 0.457 527 G N 1.392 110.332 108.800 0.234 0.000 2.951 527 G HA2 0.202 4.161 3.960 -0.002 0.000 0.508 527 G HA3 0.202 4.161 3.960 -0.002 0.000 0.508 527 G C -1.638 173.363 174.900 0.168 0.000 1.203 527 G CA -0.553 44.628 45.100 0.135 0.000 1.209 527 G HN 1.042 nan 8.290 nan 0.000 0.552 528 V N 2.159 122.141 119.914 0.113 0.000 2.963 528 V HA 0.816 4.935 4.120 -0.002 0.000 0.306 528 V C 1.229 177.348 176.094 0.043 0.000 1.077 528 V CA 2.377 64.712 62.300 0.058 0.000 1.124 528 V CB 1.357 33.174 31.823 -0.010 0.000 0.987 528 V HN 2.423 nan 8.190 nan 0.000 0.487 529 G N 2.741 111.545 108.800 0.006 0.000 2.513 529 G HA2 0.579 4.538 3.960 -0.002 0.000 0.182 529 G HA3 0.579 4.538 3.960 -0.002 0.000 0.182 529 G C 0.203 175.110 174.900 0.011 0.000 1.190 529 G CA 0.215 45.320 45.100 0.010 0.000 0.987 529 G HN 2.122 nan 8.290 nan 0.000 0.479 530 G N -1.622 107.250 108.800 0.119 0.000 2.698 530 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.233 530 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.233 530 G C 0.825 175.821 174.900 0.160 0.000 1.352 530 G CA 0.896 46.124 45.100 0.214 0.000 0.879 530 G HN 1.819 nan 8.290 nan 0.000 0.567 531 W N 1.974 123.252 121.300 -0.037 0.000 2.355 531 W HA 0.033 4.692 4.660 -0.002 0.000 0.309 531 W C 0.184 176.466 176.519 -0.396 0.000 1.206 531 W CA 2.930 60.216 57.345 -0.099 0.000 1.284 531 W CB -1.671 27.865 29.460 0.126 0.000 1.145 531 W HN 0.481 nan 8.180 nan 0.000 0.502 532 P HA -0.119 nan 4.420 nan 0.000 0.216 532 P C 1.461 178.293 177.300 -0.781 0.000 1.150 532 P CA 2.851 65.130 63.100 -1.369 0.000 0.843 532 P CB -0.663 29.928 31.700 -1.848 0.000 0.787 533 G N -0.521 108.037 108.800 -0.404 0.000 3.189 533 G HA2 0.075 4.034 3.960 -0.002 0.000 0.225 533 G HA3 0.075 4.034 3.960 -0.002 0.000 0.225 533 G C 1.314 176.200 174.900 -0.023 0.000 1.159 533 G CA 0.268 45.258 45.100 -0.184 0.000 0.763 533 G HN 0.299 nan 8.290 nan 0.000 0.549 534 V N -1.213 118.764 119.914 0.105 0.000 2.688 534 V HA -0.013 4.106 4.120 -0.002 0.000 0.256 534 V C 2.443 178.717 176.094 0.299 0.000 1.084 534 V CA 1.977 64.467 62.300 0.316 0.000 1.103 534 V CB -0.844 31.218 31.823 0.398 0.000 0.688 534 V HN 0.170 nan 8.190 nan 0.000 0.480 535 G N -0.037 108.870 108.800 0.179 0.000 2.394 535 G HA2 -0.133 3.825 3.960 -0.002 0.000 0.215 535 G HA3 -0.133 3.825 3.960 -0.002 0.000 0.215 535 G C 1.527 176.492 174.900 0.110 0.000 1.165 535 G CA 0.976 46.170 45.100 0.158 0.000 0.784 535 G HN 0.524 nan 8.290 nan 0.000 0.535 536 L N 0.857 122.115 121.223 0.057 0.000 2.049 536 L HA 0.033 4.371 4.340 -0.002 0.000 0.203 536 L C 2.896 179.731 176.870 -0.057 0.000 1.074 536 L CA 1.417 56.261 54.840 0.007 0.000 0.749 536 L CB -0.158 41.894 42.059 -0.013 0.000 0.907 536 L HN 0.162 nan 8.230 nan 0.000 0.439 537 V N -2.883 116.941 119.914 -0.151 0.000 3.141 537 V HA -0.121 3.997 4.120 -0.002 0.000 0.265 537 V C 1.366 177.102 176.094 -0.597 0.000 1.126 537 V CA 1.313 63.377 62.300 -0.393 0.000 1.141 537 V CB -0.529 30.966 31.823 -0.546 0.000 0.743 537 V HN 0.400 nan 8.190 nan 0.000 0.492 538 F N -0.053 119.910 119.950 0.022 0.000 2.767 538 F HA 0.475 5.001 4.527 -0.002 0.000 0.323 538 F C 0.967 176.776 175.800 0.015 0.000 1.091 538 F CA -0.316 57.693 58.000 0.014 0.000 1.192 538 F CB 0.220 39.223 39.000 0.005 0.000 1.056 538 F HN 0.123 nan 8.300 nan 0.000 0.571 539 D N 1.593 122.073 120.400 0.133 0.000 2.835 539 D HA -0.134 4.505 4.640 -0.002 0.000 0.230 539 D C -0.483 175.878 176.300 0.103 0.000 1.130 539 D CA 0.314 54.371 54.000 0.095 0.000 0.738 539 D CB -0.697 40.148 40.800 0.075 0.000 1.090 539 D HN -0.000 nan 8.370 nan 0.000 0.433 540 L N -0.297 121.000 121.223 0.124 0.000 2.439 540 L HA 0.332 4.671 4.340 -0.002 0.000 0.261 540 L C 2.041 178.962 176.870 0.085 0.000 1.153 540 L CA 0.656 55.555 54.840 0.099 0.000 0.808 540 L CB 1.056 43.185 42.059 0.116 0.000 1.126 540 L HN -0.057 nan 8.230 nan 0.000 0.460 541 T N -2.062 112.534 114.554 0.070 0.000 3.105 541 T HA 0.048 4.397 4.350 -0.002 0.000 0.257 541 T C -0.117 174.621 174.700 0.064 0.000 0.949 541 T CA -0.234 61.905 62.100 0.065 0.000 0.959 541 T CB 0.103 69.001 68.868 0.050 0.000 1.205 541 T HN 0.528 nan 8.240 nan 0.000 0.496 542 D N 3.681 124.114 120.400 0.054 0.000 2.472 542 D HA 0.055 4.694 4.640 -0.002 0.000 0.248 542 D C -1.426 174.917 176.300 0.071 0.000 1.174 542 D CA -1.785 52.245 54.000 0.051 0.000 0.883 542 D CB 1.345 42.165 40.800 0.033 0.000 1.149 542 D HN 0.063 nan 8.370 nan 0.000 0.488 543 P HA -0.103 nan 4.420 nan 0.000 0.218 543 P C 1.125 178.490 177.300 0.109 0.000 1.148 543 P CA 0.718 63.877 63.100 0.097 0.000 0.822 543 P CB 0.291 32.046 31.700 0.092 0.000 0.784 544 S N -0.816 114.938 115.700 0.090 0.000 2.461 544 S HA 0.152 4.621 4.470 -0.002 0.000 0.228 544 S C 1.269 175.920 174.600 0.086 0.000 1.005 544 S CA 0.336 58.590 58.200 0.089 0.000 0.942 544 S CB -0.619 62.617 63.200 0.061 0.000 0.776 544 S HN 0.226 nan 8.310 nan 0.000 0.514 545 A N 0.500 123.364 122.820 0.073 0.000 2.429 545 A HA 0.487 4.806 4.320 -0.002 0.000 0.242 545 A C 1.341 178.991 177.584 0.109 0.000 1.088 545 A CA 0.280 52.350 52.037 0.054 0.000 0.784 545 A CB -0.728 18.297 19.000 0.042 0.000 1.038 545 A HN 1.019 nan 8.150 nan 0.000 0.501 546 G N -0.729 108.121 108.800 0.084 0.000 2.338 546 G HA2 -0.053 3.906 3.960 -0.002 0.000 0.296 546 G HA3 -0.053 3.906 3.960 -0.002 0.000 0.296 546 G C 0.364 175.484 174.900 0.366 0.000 1.040 546 G CA 0.215 45.419 45.100 0.172 0.000 1.004 546 G HN 1.805 nan 8.290 nan 0.000 0.509 547 L N -3.074 118.277 121.223 0.213 0.000 3.843 547 L HA -0.265 4.074 4.340 -0.002 0.000 0.411 547 L C 2.048 179.190 176.870 0.454 0.000 1.205 547 L CA 1.157 56.185 54.840 0.314 0.000 0.945 547 L CB -1.500 40.765 42.059 0.344 0.000 1.929 547 L HN 2.101 nan 8.230 nan 0.000 0.934 548 G N -2.192 106.788 108.800 0.300 0.000 2.213 548 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.236 548 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.236 548 G C 0.921 175.946 174.900 0.210 0.000 0.991 548 G CA 0.582 45.826 45.100 0.240 0.000 0.629 548 G HN 0.905 nan 8.290 nan 0.000 0.517 549 A N 0.243 123.214 122.820 0.251 0.000 1.930 549 A HA 0.312 4.631 4.320 -0.002 0.000 0.217 549 A C 2.585 180.325 177.584 0.259 0.000 1.175 549 A CA 2.590 54.735 52.037 0.179 0.000 0.627 549 A CB -0.522 18.532 19.000 0.089 0.000 0.815 549 A HN 1.104 nan 8.150 nan 0.000 0.443 550 V N 0.061 120.111 119.914 0.227 0.000 2.282 550 V HA -0.251 3.868 4.120 -0.002 0.000 0.249 550 V C 2.832 179.038 176.094 0.187 0.000 1.057 550 V CA 2.146 64.568 62.300 0.204 0.000 1.032 550 V CB -1.490 30.428 31.823 0.160 0.000 0.645 550 V HN 0.613 nan 8.190 nan 0.000 0.447 551 G N -0.743 108.151 108.800 0.156 0.000 2.442 551 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.219 551 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.219 551 G C 1.715 176.679 174.900 0.107 0.000 1.141 551 G CA 1.085 46.262 45.100 0.128 0.000 0.763 551 G HN 0.638 nan 8.290 nan 0.000 0.554 552 A N 0.058 122.934 122.820 0.094 0.000 1.929 552 A HA 0.312 4.630 4.320 -0.002 0.000 0.216 552 A C 1.561 178.992 177.584 -0.255 0.000 1.176 552 A CA 0.695 52.685 52.037 -0.079 0.000 0.628 552 A CB -0.221 18.701 19.000 -0.130 0.000 0.816 552 A HN 0.298 nan 8.150 nan 0.000 0.444 553 F N 0.135 120.152 119.950 0.113 0.000 2.750 553 F HA 0.197 4.723 4.527 -0.002 0.000 0.297 553 F C 1.984 177.875 175.800 0.152 0.000 1.138 553 F CA -0.203 57.892 58.000 0.159 0.000 1.346 553 F CB 0.244 39.275 39.000 0.052 0.000 0.965 553 F HN 0.261 nan 8.300 nan 0.000 0.514 554 R N 0.621 121.260 120.500 0.232 0.000 2.127 554 R HA -0.158 4.181 4.340 -0.002 0.000 0.238 554 R C 1.107 177.528 176.300 0.201 0.000 1.134 554 R CA 1.708 57.919 56.100 0.185 0.000 0.975 554 R CB -0.352 30.028 30.300 0.134 0.000 0.865 554 R HN 0.255 nan 8.270 nan 0.000 0.447 555 E N 0.956 121.317 120.200 0.269 0.000 2.489 555 E HA 0.012 4.361 4.350 -0.002 0.000 0.193 555 E C 1.832 178.701 176.600 0.449 0.000 1.057 555 E CA -0.114 56.488 56.400 0.336 0.000 0.866 555 E CB 0.052 29.981 29.700 0.381 0.000 0.916 555 E HN 0.366 nan 8.360 nan 0.000 0.500 556 L N 0.643 122.051 121.223 0.308 0.000 2.131 556 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 556 L C 1.922 178.855 176.870 0.104 0.000 1.092 556 L CA 1.421 56.266 54.840 0.007 0.000 0.759 556 L CB -0.114 41.857 42.059 -0.146 0.000 0.903 556 L HN 0.202 nan 8.230 nan 0.000 0.435 557 Q N -0.302 119.567 119.800 0.116 0.000 2.226 557 Q HA -0.217 4.121 4.340 -0.002 0.000 0.204 557 Q C 1.330 177.370 176.000 0.066 0.000 0.975 557 Q CA 1.889 57.735 55.803 0.073 0.000 0.866 557 Q CB -0.236 28.540 28.738 0.063 0.000 0.915 557 Q HN 0.654 nan 8.270 nan 0.000 0.440 558 N N -0.555 118.203 118.700 0.098 0.000 2.521 558 N HA -0.040 4.699 4.740 -0.002 0.000 0.188 558 N C 0.694 176.067 175.510 -0.228 0.000 1.146 558 N CA 0.341 53.357 53.050 -0.056 0.000 0.893 558 N CB 0.271 38.711 38.487 -0.078 0.000 0.975 558 N HN 0.307 nan 8.380 nan 0.000 0.451 559 H N -2.038 117.061 119.070 0.048 0.000 3.400 559 H HA 0.220 4.775 4.556 -0.002 0.000 0.251 559 H C 0.135 175.454 175.328 -0.014 0.000 1.040 559 H CA 0.396 56.470 56.048 0.044 0.000 1.175 559 H CB 1.340 31.160 29.762 0.097 0.000 1.487 559 H HN -0.005 nan 8.280 nan 0.000 0.505 560 T N 0.632 115.234 114.554 0.080 0.000 2.802 560 T HA 0.329 4.678 4.350 -0.002 0.000 0.311 560 T C -1.523 173.175 174.700 -0.004 0.000 1.405 560 T CA -0.736 61.372 62.100 0.013 0.000 1.016 560 T CB 2.472 71.336 68.868 -0.007 0.000 1.352 560 T HN -0.019 nan 8.240 nan 0.000 0.498 561 Q N 1.392 121.185 119.800 -0.013 0.000 2.496 561 Q HA 0.523 4.862 4.340 -0.002 0.000 0.286 561 Q C -0.087 175.910 176.000 -0.005 0.000 1.103 561 Q CA -0.924 54.872 55.803 -0.013 0.000 0.813 561 Q CB 1.928 30.657 28.738 -0.016 0.000 1.444 561 Q HN 0.724 nan 8.270 nan 0.000 0.443 562 M N 0.012 119.608 119.600 -0.007 0.000 2.150 562 M HA 0.348 4.827 4.480 -0.002 0.000 0.278 562 M C 0.671 176.992 176.300 0.034 0.000 1.213 562 M CA 0.804 56.108 55.300 0.007 0.000 1.147 562 M CB 0.110 32.702 32.600 -0.014 0.000 1.371 562 M HN 0.834 nan 8.290 nan 0.000 0.444 563 G N -1.094 107.735 108.800 0.049 0.000 2.561 563 G HA2 0.659 4.618 3.960 -0.002 0.000 0.310 563 G HA3 0.659 4.618 3.960 -0.002 0.000 0.310 563 G C -1.417 173.395 174.900 -0.147 0.000 1.292 563 G CA -0.165 44.981 45.100 0.076 0.000 0.811 563 G HN 0.960 nan 8.290 nan 0.000 0.482 564 G N -1.278 107.289 108.800 -0.387 0.000 1.974 564 G HA2 0.767 4.726 3.960 -0.002 0.000 0.303 564 G HA3 0.767 4.726 3.960 -0.002 0.000 0.303 564 G C -0.249 174.065 174.900 -0.977 0.000 2.080 564 G CA 0.836 45.264 45.100 -1.119 0.000 0.896 564 G HN 2.062 nan 8.290 nan 0.000 0.514 565 G N -0.408 107.645 108.800 -1.245 0.000 2.321 565 G HA2 0.643 4.602 3.960 -0.002 0.000 0.296 565 G HA3 0.643 4.602 3.960 -0.002 0.000 0.296 565 G C -2.196 172.282 174.900 -0.703 0.000 1.287 565 G CA -0.228 44.321 45.100 -0.918 0.000 0.846 565 G HN 1.595 nan 8.290 nan 0.000 0.508 566 L N -0.375 120.733 121.223 -0.190 0.000 2.401 566 L HA 0.932 5.271 4.340 -0.002 0.000 0.266 566 L C -0.540 176.389 176.870 0.098 0.000 0.991 566 L CA -0.741 54.098 54.840 -0.001 0.000 0.818 566 L CB 1.987 44.060 42.059 0.025 0.000 1.321 566 L HN 0.661 nan 8.230 nan 0.000 0.413 567 M N 4.731 124.359 119.600 0.047 0.000 2.326 567 M HA 0.535 5.014 4.480 -0.002 0.000 0.306 567 M C -1.419 174.590 176.300 -0.486 0.000 1.054 567 M CA -0.774 54.405 55.300 -0.201 0.000 0.922 567 M CB 2.153 34.703 32.600 -0.082 0.000 1.632 567 M HN 0.357 nan 8.290 nan 0.000 0.436 568 V N 3.996 123.394 119.914 -0.859 0.000 2.513 568 V HA 0.603 4.721 4.120 -0.002 0.000 0.299 568 V C -0.887 174.690 176.094 -0.861 0.000 1.035 568 V CA -0.408 61.415 62.300 -0.795 0.000 0.889 568 V CB 1.832 32.942 31.823 -1.188 0.000 0.988 568 V HN 0.635 nan 8.190 nan 0.000 0.440 569 F N 1.898 121.698 119.950 -0.250 0.000 2.598 569 F HA 0.882 5.409 4.527 -0.000 0.000 0.327 569 F C 0.414 176.060 175.800 -0.258 0.000 1.057 569 F CA -0.347 57.520 58.000 -0.222 0.000 0.957 569 F CB 2.318 41.179 39.000 -0.232 0.000 1.278 569 F HN 0.621 nan 8.300 nan 0.000 0.484 570 S N 0.498 116.156 115.700 -0.070 0.000 2.669 570 S HA 0.626 5.095 4.470 -0.002 0.000 0.266 570 S C -2.028 172.459 174.600 -0.187 0.000 1.149 570 S CA -0.904 57.123 58.200 -0.289 0.000 0.842 570 S CB 0.857 63.680 63.200 -0.628 0.000 1.160 570 S HN 0.411 nan 8.310 nan 0.000 0.487 571 L N 0.000 121.087 121.223 -0.227 0.000 2.949 571 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 571 L CA 0.000 54.755 54.840 -0.142 0.000 0.813 571 L CB 0.000 41.968 42.059 -0.151 0.000 0.961 571 L HN 0.000 nan 8.230 nan 0.000 0.502