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 1qs8_1_B DATA FIRST_RESID 1 DATA SEQUENCE SENDVIELDD VANIMFYGEG EVGDNHQKFM LIFDTGSANL WVPSKKcNSS DATA SEQUENCE GcSIKNLYDS SKSKSYEKDG TKVDITYGSG TVKGFFSKDL VTLGHLSMPY DATA SEQUENCE KFIEVIDTDD LEPIYSSVEF DGILGLGWKD LSIGSIDPIV VELKNQNKID DATA SEQUENCE NALFTFYLPV HDVHAGYLTI GGIEEKFYEG NITYEKLNHD LYWQIDLDVH DATA SEQUENCE FGKQTMEKAN VIVDSGTTTI TAPSEFLNKF FANLNVIKVP FLPFYVTTcD DATA SEQUENCE NKEMPTLEFK SANNTYTLEP EYYMNPILEV DDTLcMITML PVDIDSNTFI DATA SEQUENCE LGDPFMRKYF TVFDYDKESV GFAIAKN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.610 174.600 0.017 0.000 1.055 1 S CA 0.000 58.204 58.200 0.007 0.000 1.107 1 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 2 E N 1.292 121.525 120.200 0.055 0.000 2.511 2 E HA 0.265 4.614 4.350 -0.002 0.000 0.209 2 E C -0.309 176.391 176.600 0.167 0.000 0.986 2 E CA -0.144 56.308 56.400 0.088 0.000 0.974 2 E CB 0.246 29.981 29.700 0.058 0.000 1.030 2 E HN 0.453 nan 8.360 nan 0.000 0.490 3 N N 1.865 120.646 118.700 0.136 0.000 2.475 3 N HA -0.015 4.724 4.740 -0.002 0.000 0.267 3 N C -0.916 174.677 175.510 0.139 0.000 1.169 3 N CA -0.064 53.057 53.050 0.119 0.000 0.947 3 N CB 0.658 39.202 38.487 0.095 0.000 1.061 3 N HN 0.069 nan 8.380 nan 0.000 0.466 4 D N 2.564 122.967 120.400 0.005 0.000 2.313 4 D HA 0.185 4.824 4.640 -0.002 0.000 0.239 4 D C -0.909 175.316 176.300 -0.125 0.000 1.142 4 D CA -0.374 53.488 54.000 -0.231 0.000 0.847 4 D CB 0.879 41.455 40.800 -0.374 0.000 1.082 4 D HN -0.003 nan 8.370 nan 0.000 0.480 5 V N 5.449 125.317 119.914 -0.076 0.000 2.439 5 V HA 0.437 4.556 4.120 -0.002 0.000 0.282 5 V C 0.379 176.457 176.094 -0.028 0.000 1.039 5 V CA -0.619 61.678 62.300 -0.005 0.000 0.913 5 V CB 1.363 33.222 31.823 0.060 0.000 0.983 5 V HN 0.482 nan 8.190 nan 0.000 0.460 6 I N 3.428 123.964 120.570 -0.056 0.000 2.468 6 I HA 0.364 4.533 4.170 -0.002 0.000 0.285 6 I C 0.051 176.108 176.117 -0.099 0.000 1.039 6 I CA -0.444 60.783 61.300 -0.121 0.000 1.074 6 I CB 2.013 39.808 38.000 -0.343 0.000 1.228 6 I HN 0.658 nan 8.210 nan 0.000 0.436 7 E N 6.784 126.961 120.200 -0.038 0.000 2.392 7 E HA 0.318 4.667 4.350 -0.002 0.000 0.264 7 E C -1.327 175.103 176.600 -0.283 0.000 1.024 7 E CA -0.255 56.011 56.400 -0.224 0.000 0.903 7 E CB 0.877 30.488 29.700 -0.148 0.000 0.963 7 E HN 0.476 nan 8.360 nan 0.000 0.432 8 L N 4.603 125.569 121.223 -0.429 0.000 2.319 8 L HA 0.393 4.732 4.340 -0.002 0.000 0.281 8 L C -1.001 175.648 176.870 -0.368 0.000 1.005 8 L CA -0.743 53.898 54.840 -0.330 0.000 0.828 8 L CB 1.600 43.399 42.059 -0.433 0.000 1.227 8 L HN 0.540 nan 8.230 nan 0.000 0.415 9 D N 1.396 121.551 120.400 -0.407 0.000 2.256 9 D HA 0.244 4.883 4.640 -0.002 0.000 0.246 9 D C -0.696 175.431 176.300 -0.288 0.000 1.042 9 D CA -0.475 53.293 54.000 -0.387 0.000 0.841 9 D CB 2.026 42.566 40.800 -0.433 0.000 1.223 9 D HN 0.361 nan 8.370 nan 0.000 0.470 10 D N 1.772 122.131 120.400 -0.068 0.000 2.264 10 D HA 0.161 4.800 4.640 -0.002 0.000 0.249 10 D C 0.190 176.576 176.300 0.143 0.000 1.070 10 D CA -0.399 53.661 54.000 0.099 0.000 0.912 10 D CB 2.000 42.900 40.800 0.167 0.000 1.193 10 D HN 0.124 nan 8.370 nan 0.000 0.427 11 V N 2.282 122.302 119.914 0.177 0.000 2.854 11 V HA 0.207 4.326 4.120 -0.002 0.000 0.236 11 V C 1.191 177.363 176.094 0.129 0.000 1.157 11 V CA 0.946 63.364 62.300 0.197 0.000 1.187 11 V CB 0.269 32.239 31.823 0.246 0.000 0.949 11 V HN 0.726 nan 8.190 nan 0.000 0.488 12 A N -0.816 122.010 122.820 0.010 0.000 2.592 12 A HA 0.306 4.625 4.320 -0.002 0.000 0.290 12 A C 0.811 178.216 177.584 -0.300 0.000 0.998 12 A CA 0.481 52.442 52.037 -0.126 0.000 0.983 12 A CB -0.530 18.461 19.000 -0.016 0.000 1.240 12 A HN 0.556 nan 8.150 nan 0.000 0.535 13 N N -0.912 117.580 118.700 -0.346 0.000 2.857 13 N HA -0.231 4.508 4.740 -0.002 0.000 0.242 13 N C 0.950 176.433 175.510 -0.044 0.000 0.983 13 N CA 1.347 54.259 53.050 -0.229 0.000 0.934 13 N CB -1.010 37.250 38.487 -0.378 0.000 1.115 13 N HN 0.575 nan 8.380 nan 0.000 0.593 14 I N -0.770 119.786 120.570 -0.024 0.000 2.277 14 I HA -0.025 4.144 4.170 -0.002 0.000 0.243 14 I C 1.084 177.212 176.117 0.019 0.000 1.094 14 I CA 0.994 62.309 61.300 0.025 0.000 1.393 14 I CB 0.019 38.041 38.000 0.038 0.000 1.078 14 I HN 0.286 nan 8.210 nan 0.000 0.417 15 M N -0.378 119.232 119.600 0.016 0.000 2.880 15 M HA 0.421 4.900 4.480 -0.002 0.000 0.269 15 M C -1.961 174.356 176.300 0.029 0.000 1.248 15 M CA -0.991 54.260 55.300 -0.082 0.000 0.821 15 M CB 1.860 34.375 32.600 -0.142 0.000 1.650 15 M HN 0.025 nan 8.290 nan 0.000 0.479 16 F N 0.408 120.394 119.950 0.061 0.000 2.613 16 F HA 0.903 5.429 4.527 -0.001 0.000 0.314 16 F C -1.575 174.278 175.800 0.088 0.000 1.075 16 F CA -1.141 56.867 58.000 0.014 0.000 0.945 16 F CB 0.895 39.873 39.000 -0.037 0.000 1.310 16 F HN 0.693 nan 8.300 nan 0.000 0.467 17 Y N -0.317 120.213 120.300 0.384 0.000 2.669 17 Y HA 1.012 5.562 4.550 -0.001 0.000 0.335 17 Y C -0.484 175.638 175.900 0.372 0.000 1.116 17 Y CA -1.790 56.502 58.100 0.321 0.000 1.081 17 Y CB 1.441 40.018 38.460 0.195 0.000 1.297 17 Y HN 1.019 nan 8.280 nan 0.000 0.484 18 G N -0.278 108.931 108.800 0.682 0.000 2.798 18 G HA2 0.501 4.460 3.960 -0.002 0.000 0.286 18 G HA3 0.501 4.460 3.960 -0.002 0.000 0.286 18 G C -2.038 173.239 174.900 0.628 0.000 1.389 18 G CA -1.105 44.333 45.100 0.562 0.000 0.894 18 G HN 0.847 nan 8.290 nan 0.000 0.488 19 E N -0.929 119.523 120.200 0.420 0.000 2.191 19 E HA 0.631 4.980 4.350 -0.002 0.000 0.274 19 E C -0.187 176.587 176.600 0.290 0.000 0.948 19 E CA -0.757 55.828 56.400 0.310 0.000 0.802 19 E CB 1.680 31.503 29.700 0.205 0.000 1.137 19 E HN 0.719 nan 8.360 nan 0.000 0.397 20 G N 2.628 111.552 108.800 0.206 0.000 2.660 20 G HA2 0.467 4.426 3.960 -0.002 0.000 0.294 20 G HA3 0.467 4.426 3.960 -0.002 0.000 0.294 20 G C -1.352 173.627 174.900 0.131 0.000 1.369 20 G CA -0.594 44.589 45.100 0.137 0.000 0.912 20 G HN 0.551 nan 8.290 nan 0.000 0.479 21 E N -0.852 119.381 120.200 0.054 0.000 2.317 21 E HA 0.614 4.963 4.350 -0.002 0.000 0.270 21 E C -1.258 175.354 176.600 0.019 0.000 0.885 21 E CA -0.865 55.581 56.400 0.077 0.000 0.760 21 E CB 3.247 32.909 29.700 -0.063 0.000 1.227 21 E HN 0.270 nan 8.360 nan 0.000 0.434 22 V N 1.400 121.402 119.914 0.148 0.000 2.577 22 V HA 0.824 4.943 4.120 -0.002 0.000 0.303 22 V C 0.160 176.391 176.094 0.228 0.000 1.042 22 V CA -0.145 62.154 62.300 -0.002 0.000 0.872 22 V CB 1.288 32.908 31.823 -0.338 0.000 0.998 22 V HN 0.939 nan 8.190 nan 0.000 0.423 23 G N 3.831 112.750 108.800 0.200 0.000 2.555 23 G HA2 -0.065 3.894 3.960 -0.002 0.000 0.686 23 G HA3 -0.065 3.894 3.960 -0.002 0.000 0.686 23 G C 0.050 175.128 174.900 0.297 0.000 1.275 23 G CA -0.019 45.266 45.100 0.308 0.000 0.871 23 G HN 0.852 nan 8.290 nan 0.000 0.603 24 D N -0.434 120.127 120.400 0.268 0.000 2.317 24 D HA -0.089 4.550 4.640 -0.002 0.000 0.211 24 D C 1.358 177.779 176.300 0.201 0.000 0.966 24 D CA 1.096 55.245 54.000 0.248 0.000 0.876 24 D CB -0.180 40.718 40.800 0.162 0.000 0.927 24 D HN 0.554 nan 8.370 nan 0.000 0.519 25 N N 0.484 119.299 118.700 0.192 0.000 2.268 25 N HA -0.132 4.607 4.740 -0.002 0.000 0.204 25 N C -0.364 175.251 175.510 0.175 0.000 1.124 25 N CA -0.273 52.840 53.050 0.104 0.000 0.838 25 N CB -1.160 37.370 38.487 0.072 0.000 0.994 25 N HN 0.325 nan 8.380 nan 0.000 0.489 26 H N 0.610 119.723 119.070 0.073 0.000 2.499 26 H HA -0.151 4.403 4.556 -0.002 0.000 0.321 26 H C -0.590 174.757 175.328 0.031 0.000 1.026 26 H CA 0.113 56.199 56.048 0.064 0.000 1.077 26 H CB -1.287 28.503 29.762 0.046 0.000 1.612 26 H HN 0.511 nan 8.280 nan 0.000 0.374 27 Q N 2.569 122.459 119.800 0.151 0.000 2.297 27 Q HA 0.116 4.455 4.340 -0.002 0.000 0.267 27 Q C 0.357 176.211 176.000 -0.244 0.000 1.006 27 Q CA -0.386 55.393 55.803 -0.039 0.000 0.896 27 Q CB 0.896 29.665 28.738 0.051 0.000 1.186 27 Q HN 0.183 nan 8.270 nan 0.000 0.392 28 K N 2.401 122.588 120.400 -0.356 0.000 2.326 28 K HA 0.310 4.629 4.320 -0.002 0.000 0.275 28 K C -0.672 175.501 176.600 -0.712 0.000 1.018 28 K CA 0.328 56.417 56.287 -0.329 0.000 0.962 28 K CB 0.343 32.731 32.500 -0.186 0.000 0.953 28 K HN 0.396 nan 8.250 nan 0.000 0.475 29 F N 0.936 120.878 119.950 -0.013 0.000 2.604 29 F HA 0.312 4.838 4.527 -0.002 0.000 0.316 29 F C -0.012 175.760 175.800 -0.047 0.000 1.136 29 F CA -0.645 57.325 58.000 -0.050 0.000 0.989 29 F CB 1.348 40.296 39.000 -0.086 0.000 1.258 29 F HN 0.195 nan 8.300 nan 0.000 0.451 30 M N 5.238 124.894 119.600 0.093 0.000 2.135 30 M HA 0.433 4.912 4.480 -0.002 0.000 0.345 30 M C -1.013 175.328 176.300 0.068 0.000 1.340 30 M CA -0.014 55.289 55.300 0.004 0.000 1.162 30 M CB 0.433 32.805 32.600 -0.380 0.000 1.570 30 M HN 0.400 nan 8.290 nan 0.000 0.454 31 L N 4.055 125.320 121.223 0.070 0.000 2.330 31 L HA 0.623 4.962 4.340 -0.002 0.000 0.271 31 L C -0.324 176.432 176.870 -0.190 0.000 1.013 31 L CA -0.868 53.862 54.840 -0.183 0.000 0.816 31 L CB 2.071 43.806 42.059 -0.540 0.000 1.287 31 L HN 0.611 nan 8.230 nan 0.000 0.435 32 I N 1.840 122.207 120.570 -0.339 0.000 2.315 32 I HA 0.195 4.364 4.170 -0.002 0.000 0.291 32 I C -0.788 175.123 176.117 -0.343 0.000 1.006 32 I CA -0.240 60.883 61.300 -0.296 0.000 1.265 32 I CB 0.854 38.526 38.000 -0.548 0.000 1.387 32 I HN 0.333 nan 8.210 nan 0.000 0.475 33 F N 4.552 124.535 119.950 0.054 0.000 2.404 33 F HA 0.173 4.699 4.527 -0.002 0.000 0.359 33 F C 0.458 176.323 175.800 0.109 0.000 1.134 33 F CA -0.456 57.617 58.000 0.121 0.000 1.160 33 F CB 0.193 39.344 39.000 0.252 0.000 1.186 33 F HN 0.372 nan 8.300 nan 0.000 0.526 34 D N 1.962 122.408 120.400 0.077 0.000 2.392 34 D HA 0.121 4.760 4.640 -0.002 0.000 0.228 34 D C 1.064 177.399 176.300 0.059 0.000 1.074 34 D CA -0.302 53.716 54.000 0.031 0.000 0.838 34 D CB 1.140 41.958 40.800 0.029 0.000 1.067 34 D HN 0.542 nan 8.370 nan 0.000 0.511 35 T N -0.047 114.493 114.554 -0.024 0.000 3.118 35 T HA 0.096 4.445 4.350 -0.002 0.000 0.260 35 T C 1.588 176.456 174.700 0.279 0.000 1.139 35 T CA 0.306 62.438 62.100 0.054 0.000 1.085 35 T CB 0.127 68.807 68.868 -0.313 0.000 0.934 35 T HN 0.309 nan 8.240 nan 0.000 0.518 36 G N 0.948 109.883 108.800 0.225 0.000 3.042 36 G HA2 0.411 4.370 3.960 -0.002 0.000 0.212 36 G HA3 0.411 4.370 3.960 -0.002 0.000 0.212 36 G C 0.365 175.455 174.900 0.316 0.000 1.166 36 G CA 0.138 45.446 45.100 0.346 0.000 0.767 36 G HN 0.759 nan 8.290 nan 0.000 0.546 37 S N -2.340 113.493 115.700 0.222 0.000 2.671 37 S HA 0.719 5.188 4.470 -0.002 0.000 0.277 37 S C -0.259 174.414 174.600 0.123 0.000 1.165 37 S CA -0.121 58.168 58.200 0.147 0.000 0.822 37 S CB 1.868 65.214 63.200 0.243 0.000 1.150 37 S HN 0.693 nan 8.310 nan 0.000 0.479 38 A N 0.562 123.435 122.820 0.088 0.000 2.568 38 A HA 0.599 4.918 4.320 -0.002 0.000 0.287 38 A C -0.465 177.196 177.584 0.128 0.000 0.967 38 A CA -0.449 51.652 52.037 0.107 0.000 1.004 38 A CB -0.726 18.321 19.000 0.078 0.000 1.233 38 A HN 0.663 nan 8.150 nan 0.000 0.513 39 N N -0.763 118.028 118.700 0.151 0.000 2.265 39 N HA 0.666 5.405 4.740 -0.002 0.000 0.300 39 N C -1.246 174.386 175.510 0.203 0.000 1.148 39 N CA -0.463 52.696 53.050 0.182 0.000 0.772 39 N CB 2.181 40.771 38.487 0.170 0.000 1.434 39 N HN 0.205 nan 8.380 nan 0.000 0.481 40 L N 2.333 123.678 121.223 0.204 0.000 2.329 40 L HA 0.759 5.098 4.340 -0.002 0.000 0.279 40 L C -1.497 175.493 176.870 0.201 0.000 1.014 40 L CA -0.493 54.422 54.840 0.125 0.000 0.814 40 L CB 0.509 42.668 42.059 0.167 0.000 1.257 40 L HN 0.653 nan 8.230 nan 0.000 0.424 41 W N 5.368 126.648 121.300 -0.034 0.000 3.213 41 W HA 0.725 5.384 4.660 -0.001 0.000 0.318 41 W C -2.027 174.394 176.519 -0.163 0.000 1.248 41 W CA -0.960 56.341 57.345 -0.074 0.000 1.187 41 W CB 0.742 30.140 29.460 -0.104 0.000 1.403 41 W HN 0.618 nan 8.180 nan 0.000 0.556 42 V N -1.712 118.242 119.914 0.067 0.000 3.114 42 V HA 0.664 4.783 4.120 -0.002 0.000 0.308 42 V C -2.950 173.243 176.094 0.165 0.000 1.168 42 V CA -3.028 59.131 62.300 -0.235 0.000 1.015 42 V CB 1.816 33.094 31.823 -0.909 0.000 1.050 42 V HN 0.308 nan 8.190 nan 0.000 0.433 43 P HA 0.268 nan 4.420 nan 0.000 0.271 43 P C -0.185 177.257 177.300 0.237 0.000 1.226 43 P CA 0.482 63.753 63.100 0.286 0.000 0.765 43 P CB 0.871 32.772 31.700 0.335 0.000 0.835 44 S N 2.567 118.378 115.700 0.185 0.000 2.617 44 S HA 0.132 4.601 4.470 -0.002 0.000 0.269 44 S C 1.278 175.994 174.600 0.193 0.000 1.292 44 S CA -0.518 57.812 58.200 0.216 0.000 1.010 44 S CB 0.367 63.662 63.200 0.158 0.000 0.944 44 S HN 0.402 nan 8.310 nan 0.000 0.536 45 K N 1.430 121.932 120.400 0.169 0.000 2.439 45 K HA 0.105 4.424 4.320 -0.002 0.000 0.197 45 K C 0.955 177.614 176.600 0.097 0.000 1.041 45 K CA 0.863 57.214 56.287 0.107 0.000 0.970 45 K CB -0.050 32.477 32.500 0.045 0.000 0.773 45 K HN 0.500 nan 8.250 nan 0.000 0.479 46 K N 0.079 120.560 120.400 0.134 0.000 2.417 46 K HA 0.040 4.359 4.320 -0.002 0.000 0.196 46 K C 0.025 176.697 176.600 0.119 0.000 1.023 46 K CA -0.289 56.075 56.287 0.129 0.000 1.122 46 K CB 0.232 32.846 32.500 0.190 0.000 0.850 46 K HN 0.099 nan 8.250 nan 0.000 0.521 47 c N 2.345 121.013 118.600 0.113 0.000 2.482 47 c HA 0.204 4.773 4.570 -0.002 0.000 0.378 47 c C 0.810 174.943 174.090 0.072 0.000 1.284 47 c CA -0.578 55.807 56.329 0.093 0.000 1.826 47 c CB -0.577 41.998 42.510 0.107 0.000 2.473 47 c HN 0.430 nan 8.230 nan 0.000 0.562 48 N N 3.287 122.020 118.700 0.055 0.000 2.214 48 N HA 0.069 4.808 4.740 -0.002 0.000 0.214 48 N C 0.047 175.580 175.510 0.038 0.000 1.132 48 N CA 0.029 53.104 53.050 0.042 0.000 0.856 48 N CB 0.520 39.026 38.487 0.032 0.000 1.020 48 N HN 0.582 nan 8.380 nan 0.000 0.509 49 S N 0.437 116.167 115.700 0.049 0.000 2.565 49 S HA 0.052 4.521 4.470 -0.002 0.000 0.276 49 S C 1.587 176.219 174.600 0.053 0.000 1.326 49 S CA -0.494 57.737 58.200 0.051 0.000 1.045 49 S CB 1.462 64.702 63.200 0.066 0.000 0.918 49 S HN 0.405 nan 8.310 nan 0.000 0.505 50 S N 3.341 119.063 115.700 0.038 0.000 2.372 50 S HA -0.172 4.298 4.470 -0.002 0.000 0.227 50 S C 2.104 176.711 174.600 0.013 0.000 1.044 50 S CA 1.400 59.612 58.200 0.021 0.000 1.050 50 S CB -1.331 61.877 63.200 0.013 0.000 0.901 50 S HN 0.876 nan 8.310 nan 0.000 0.447 51 G N 0.500 109.325 108.800 0.041 0.000 2.469 51 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.220 51 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.220 51 G C 1.493 176.352 174.900 -0.067 0.000 1.136 51 G CA 1.054 46.146 45.100 -0.013 0.000 0.759 51 G HN 0.653 nan 8.290 nan 0.000 0.562 52 c N 1.495 120.137 118.600 0.070 0.000 2.449 52 c HA 0.030 4.599 4.570 -0.002 0.000 0.283 52 c C 3.310 177.408 174.090 0.014 0.000 1.453 52 c CA 1.098 57.473 56.329 0.076 0.000 1.779 52 c CB -0.943 41.644 42.510 0.128 0.000 1.779 52 c HN 0.629 nan 8.230 nan 0.000 0.546 53 S N 1.590 117.284 115.700 -0.010 0.000 2.453 53 S HA -0.039 4.430 4.470 -0.002 0.000 0.231 53 S C 1.136 175.709 174.600 -0.044 0.000 1.005 53 S CA 1.061 59.251 58.200 -0.017 0.000 0.949 53 S CB -0.639 62.552 63.200 -0.016 0.000 0.774 53 S HN 0.806 nan 8.310 nan 0.000 0.510 54 I N -2.170 118.349 120.570 -0.084 0.000 3.816 54 I HA 0.527 4.696 4.170 -0.002 0.000 0.334 54 I C -0.717 175.314 176.117 -0.143 0.000 1.551 54 I CA -0.734 60.502 61.300 -0.107 0.000 1.153 54 I CB 0.218 38.143 38.000 -0.125 0.000 1.197 54 I HN -0.097 nan 8.210 nan 0.000 0.439 55 K N 1.671 122.007 120.400 -0.107 0.000 2.375 55 K HA 0.426 4.745 4.320 -0.002 0.000 0.249 55 K C -0.849 175.752 176.600 0.001 0.000 0.942 55 K CA -0.732 55.500 56.287 -0.092 0.000 0.806 55 K CB 1.609 34.052 32.500 -0.095 0.000 1.227 55 K HN 0.078 nan 8.250 nan 0.000 0.430 56 N N 2.662 121.371 118.700 0.015 0.000 2.452 56 N HA 0.113 4.852 4.740 -0.002 0.000 0.266 56 N C -0.117 175.542 175.510 0.248 0.000 1.209 56 N CA 0.199 53.252 53.050 0.006 0.000 0.929 56 N CB 0.510 38.895 38.487 -0.170 0.000 1.063 56 N HN 0.293 nan 8.380 nan 0.000 0.472 57 L N 1.950 123.299 121.223 0.210 0.000 2.352 57 L HA 0.398 4.737 4.340 -0.002 0.000 0.269 57 L C -0.145 177.018 176.870 0.490 0.000 1.034 57 L CA -1.100 53.954 54.840 0.356 0.000 0.806 57 L CB 0.804 42.978 42.059 0.192 0.000 1.244 57 L HN 0.458 nan 8.230 nan 0.000 0.447 58 Y N 1.237 121.787 120.300 0.416 0.000 2.331 58 Y HA 0.293 4.842 4.550 -0.002 0.000 0.338 58 Y C -0.669 175.345 175.900 0.191 0.000 0.992 58 Y CA -0.486 57.857 58.100 0.406 0.000 1.121 58 Y CB 1.228 39.873 38.460 0.309 0.000 1.184 58 Y HN 0.466 nan 8.280 nan 0.000 0.469 59 D N 3.916 124.011 120.400 -0.507 0.000 2.425 59 D HA 0.109 4.748 4.640 -0.002 0.000 0.240 59 D C 0.469 176.236 176.300 -0.889 0.000 1.080 59 D CA -0.036 53.663 54.000 -0.502 0.000 0.836 59 D CB 1.841 42.507 40.800 -0.223 0.000 1.125 59 D HN 0.758 nan 8.370 nan 0.000 0.525 60 S N 1.928 117.087 115.700 -0.902 0.000 2.428 60 S HA -0.179 4.290 4.470 -0.002 0.000 0.230 60 S C 1.930 176.256 174.600 -0.456 0.000 1.014 60 S CA 1.152 58.825 58.200 -0.877 0.000 0.957 60 S CB -0.293 62.056 63.200 -1.419 0.000 0.784 60 S HN 0.451 nan 8.310 nan 0.000 0.499 61 S N 2.493 118.015 115.700 -0.297 0.000 2.419 61 S HA -0.066 4.403 4.470 -0.002 0.000 0.235 61 S C 1.550 176.113 174.600 -0.061 0.000 1.019 61 S CA 0.830 58.962 58.200 -0.113 0.000 0.982 61 S CB -0.607 62.547 63.200 -0.077 0.000 0.789 61 S HN 0.627 nan 8.310 nan 0.000 0.490 62 K N 1.030 121.372 120.400 -0.098 0.000 2.458 62 K HA 0.245 4.564 4.320 -0.002 0.000 0.194 62 K C 0.235 176.844 176.600 0.015 0.000 1.024 62 K CA 0.062 56.326 56.287 -0.038 0.000 1.108 62 K CB 0.174 32.643 32.500 -0.052 0.000 0.846 62 K HN 0.296 nan 8.250 nan 0.000 0.518 63 S N 0.748 116.475 115.700 0.044 0.000 2.552 63 S HA 0.216 4.685 4.470 -0.002 0.000 0.314 63 S C 0.703 175.418 174.600 0.192 0.000 1.099 63 S CA -0.770 57.517 58.200 0.144 0.000 1.070 63 S CB 0.877 64.218 63.200 0.235 0.000 0.998 63 S HN -0.029 nan 8.310 nan 0.000 0.474 64 K N 2.321 122.817 120.400 0.161 0.000 2.155 64 K HA -0.024 4.295 4.320 -0.002 0.000 0.203 64 K C 2.000 178.708 176.600 0.179 0.000 1.052 64 K CA 1.392 57.770 56.287 0.151 0.000 0.948 64 K CB -0.680 31.884 32.500 0.107 0.000 0.728 64 K HN 0.740 nan 8.250 nan 0.000 0.448 65 S N 0.186 116.006 115.700 0.201 0.000 2.561 65 S HA -0.085 4.385 4.470 -0.002 0.000 0.225 65 S C 0.769 175.521 174.600 0.254 0.000 0.977 65 S CA -0.352 57.967 58.200 0.198 0.000 0.926 65 S CB -0.733 62.579 63.200 0.188 0.000 0.769 65 S HN 0.277 nan 8.310 nan 0.000 0.533 66 Y N 3.534 123.953 120.300 0.198 0.000 2.610 66 Y HA 0.212 4.761 4.550 -0.002 0.000 0.332 66 Y C -0.045 175.965 175.900 0.183 0.000 1.201 66 Y CA -0.426 57.822 58.100 0.247 0.000 1.465 66 Y CB 0.233 38.859 38.460 0.275 0.000 1.283 66 Y HN 0.243 nan 8.280 nan 0.000 0.563 67 E N 6.405 126.297 120.200 -0.513 0.000 2.216 67 E HA 0.181 4.530 4.350 -0.002 0.000 0.260 67 E C -1.108 175.029 176.600 -0.772 0.000 0.880 67 E CA -1.095 54.997 56.400 -0.513 0.000 0.765 67 E CB 1.739 31.336 29.700 -0.171 0.000 1.174 67 E HN 0.542 nan 8.360 nan 0.000 0.417 68 K N 2.628 122.599 120.400 -0.715 0.000 2.355 68 K HA -0.023 4.296 4.320 -0.002 0.000 0.270 68 K C -0.210 176.329 176.600 -0.102 0.000 1.003 68 K CA 0.395 56.489 56.287 -0.322 0.000 0.957 68 K CB 0.737 33.188 32.500 -0.082 0.000 0.939 68 K HN 0.537 nan 8.250 nan 0.000 0.482 69 D N 1.534 121.957 120.400 0.038 0.000 3.118 69 D HA 0.097 4.736 4.640 -0.002 0.000 0.222 69 D C 0.926 177.287 176.300 0.102 0.000 1.470 69 D CA 1.177 55.211 54.000 0.058 0.000 1.347 69 D CB 0.240 41.094 40.800 0.092 0.000 1.221 69 D HN 0.796 nan 8.370 nan 0.000 0.326 70 G N 0.560 109.491 108.800 0.218 0.000 2.253 70 G HA2 -0.250 3.709 3.960 -0.002 0.000 0.251 70 G HA3 -0.250 3.709 3.960 -0.002 0.000 0.251 70 G C 0.490 175.495 174.900 0.175 0.000 0.998 70 G CA 0.810 45.981 45.100 0.119 0.000 0.621 70 G HN 0.469 nan 8.290 nan 0.000 0.524 71 T N 2.740 117.425 114.554 0.218 0.000 2.905 71 T HA 0.347 4.696 4.350 -0.002 0.000 0.299 71 T C 0.702 175.572 174.700 0.283 0.000 1.024 71 T CA 0.638 62.869 62.100 0.220 0.000 1.151 71 T CB 0.741 69.741 68.868 0.221 0.000 0.987 71 T HN 0.469 nan 8.240 nan 0.000 0.535 72 K N 1.799 122.303 120.400 0.174 0.000 2.237 72 K HA 0.613 4.932 4.320 -0.002 0.000 0.270 72 K C -0.414 176.236 176.600 0.084 0.000 1.015 72 K CA -0.633 55.729 56.287 0.125 0.000 0.949 72 K CB 1.294 33.839 32.500 0.074 0.000 0.976 72 K HN 0.342 nan 8.250 nan 0.000 0.472 73 V N 1.845 121.743 119.914 -0.027 0.000 3.167 73 V HA 0.272 4.391 4.120 -0.002 0.000 0.293 73 V C -2.043 173.956 176.094 -0.158 0.000 1.379 73 V CA -0.791 61.464 62.300 -0.076 0.000 1.019 73 V CB 2.439 34.183 31.823 -0.133 0.000 1.115 73 V HN 0.776 nan 8.190 nan 0.000 0.442 74 D N 4.994 125.317 120.400 -0.128 0.000 2.457 74 D HA 0.602 5.241 4.640 -0.002 0.000 0.240 74 D C -1.030 175.166 176.300 -0.172 0.000 1.041 74 D CA -0.194 53.709 54.000 -0.161 0.000 0.861 74 D CB 2.431 43.164 40.800 -0.112 0.000 1.394 74 D HN 0.394 nan 8.370 nan 0.000 0.473 75 I N 1.358 121.796 120.570 -0.221 0.000 2.466 75 I HA 0.239 4.408 4.170 -0.002 0.000 0.289 75 I C 0.044 175.993 176.117 -0.280 0.000 1.026 75 I CA -0.378 60.759 61.300 -0.272 0.000 1.078 75 I CB 1.609 39.429 38.000 -0.300 0.000 1.249 75 I HN 0.102 nan 8.210 nan 0.000 0.429 76 T N 6.403 120.776 114.554 -0.301 0.000 2.824 76 T HA 0.675 5.024 4.350 -0.002 0.000 0.280 76 T C -0.691 173.853 174.700 -0.261 0.000 0.995 76 T CA -0.272 61.726 62.100 -0.170 0.000 1.009 76 T CB 1.096 69.917 68.868 -0.079 0.000 0.955 76 T HN 0.222 nan 8.240 nan 0.000 0.452 77 Y N -0.326 119.984 120.300 0.016 0.000 2.659 77 Y HA 0.569 5.118 4.550 -0.001 0.000 0.333 77 Y C 1.577 177.501 175.900 0.039 0.000 1.064 77 Y CA -1.222 56.906 58.100 0.046 0.000 1.141 77 Y CB 0.803 39.299 38.460 0.060 0.000 1.316 77 Y HN 0.669 nan 8.280 nan 0.000 0.509 78 G N -0.478 108.458 108.800 0.226 0.000 2.448 78 G HA2 -0.156 3.803 3.960 -0.002 0.000 0.219 78 G HA3 -0.156 3.803 3.960 -0.002 0.000 0.219 78 G C 1.044 176.019 174.900 0.126 0.000 1.127 78 G CA 1.159 46.339 45.100 0.134 0.000 0.766 78 G HN 0.508 nan 8.290 nan 0.000 0.552 79 S N -0.170 115.616 115.700 0.144 0.000 2.575 79 S HA 0.480 4.949 4.470 -0.002 0.000 0.215 79 S C 0.833 175.495 174.600 0.104 0.000 0.966 79 S CA 0.428 58.691 58.200 0.105 0.000 0.911 79 S CB 0.295 63.539 63.200 0.073 0.000 0.780 79 S HN 0.981 nan 8.310 nan 0.000 0.514 80 G N 0.038 108.920 108.800 0.136 0.000 2.369 80 G HA2 0.255 4.214 3.960 -0.002 0.000 0.295 80 G HA3 0.255 4.214 3.960 -0.002 0.000 0.295 80 G C -1.315 173.670 174.900 0.141 0.000 1.298 80 G CA -0.899 44.262 45.100 0.103 0.000 0.940 80 G HN 0.040 nan 8.290 nan 0.000 0.536 81 T N -0.013 114.569 114.554 0.046 0.000 2.863 81 T HA 0.738 5.087 4.350 -0.002 0.000 0.285 81 T C 0.072 174.700 174.700 -0.119 0.000 1.009 81 T CA 0.021 62.120 62.100 -0.000 0.000 0.989 81 T CB 1.576 70.423 68.868 -0.036 0.000 1.004 81 T HN 1.754 nan 8.240 nan 0.000 0.455 82 V N 0.409 120.193 119.914 -0.216 0.000 2.715 82 V HA 0.805 4.924 4.120 -0.002 0.000 0.310 82 V C -0.943 174.934 176.094 -0.361 0.000 1.054 82 V CA -1.030 61.011 62.300 -0.433 0.000 0.928 82 V CB 1.692 32.955 31.823 -0.934 0.000 1.007 82 V HN 0.792 nan 8.190 nan 0.000 0.437 83 K N 2.513 122.723 120.400 -0.317 0.000 2.371 83 K HA 0.907 5.226 4.320 -0.002 0.000 0.251 83 K C -0.012 176.457 176.600 -0.219 0.000 0.934 83 K CA -0.249 55.902 56.287 -0.227 0.000 0.798 83 K CB 2.438 34.859 32.500 -0.132 0.000 1.204 83 K HN 1.208 nan 8.250 nan 0.000 0.427 84 G N 1.379 110.063 108.800 -0.192 0.000 2.562 84 G HA2 0.557 4.516 3.960 -0.002 0.000 0.190 84 G HA3 0.557 4.516 3.960 -0.002 0.000 0.190 84 G C -1.862 173.003 174.900 -0.058 0.000 1.196 84 G CA -0.665 44.339 45.100 -0.160 0.000 0.986 84 G HN 0.503 nan 8.290 nan 0.000 0.512 85 F N -1.752 118.082 119.950 -0.193 0.000 2.662 85 F HA 0.854 5.380 4.527 -0.001 0.000 0.312 85 F C -1.168 174.474 175.800 -0.262 0.000 1.113 85 F CA -1.993 55.908 58.000 -0.164 0.000 0.951 85 F CB 0.869 39.844 39.000 -0.042 0.000 1.344 85 F HN 0.406 nan 8.300 nan 0.000 0.462 86 F N 0.853 120.819 119.950 0.026 0.000 2.378 86 F HA 0.693 5.219 4.527 -0.002 0.000 0.319 86 F C 0.491 176.222 175.800 -0.115 0.000 1.155 86 F CA 0.287 58.198 58.000 -0.149 0.000 1.157 86 F CB 1.535 40.471 39.000 -0.107 0.000 1.252 86 F HN 0.641 nan 8.300 nan 0.000 0.550 87 S N 0.339 115.948 115.700 -0.151 0.000 2.595 87 S HA 0.405 4.874 4.470 -0.002 0.000 0.270 87 S C -1.509 172.907 174.600 -0.307 0.000 1.145 87 S CA -1.177 56.908 58.200 -0.191 0.000 0.825 87 S CB 2.203 65.286 63.200 -0.195 0.000 1.107 87 S HN 0.529 nan 8.310 nan 0.000 0.461 88 K N 0.781 121.184 120.400 0.005 0.000 2.422 88 K HA 0.731 5.050 4.320 -0.002 0.000 0.251 88 K C -1.910 174.958 176.600 0.446 0.000 0.933 88 K CA -0.388 56.026 56.287 0.212 0.000 0.798 88 K CB 1.690 34.236 32.500 0.077 0.000 1.238 88 K HN 0.665 nan 8.250 nan 0.000 0.428 89 D N 1.886 122.602 120.400 0.526 0.000 2.792 89 D HA 0.168 4.807 4.640 -0.002 0.000 0.335 89 D C -1.847 174.586 176.300 0.222 0.000 1.353 89 D CA -0.606 53.641 54.000 0.411 0.000 0.839 89 D CB 0.988 42.127 40.800 0.565 0.000 1.396 89 D HN 0.359 nan 8.370 nan 0.000 0.479 90 L N 1.549 122.875 121.223 0.172 0.000 2.369 90 L HA 0.433 4.772 4.340 -0.002 0.000 0.279 90 L C -0.834 176.033 176.870 -0.006 0.000 1.108 90 L CA -0.039 54.860 54.840 0.099 0.000 0.852 90 L CB 0.515 42.649 42.059 0.126 0.000 1.169 90 L HN 0.191 nan 8.230 nan 0.000 0.452 91 V N 4.504 124.397 119.914 -0.035 0.000 2.394 91 V HA 0.481 4.600 4.120 -0.002 0.000 0.282 91 V C 0.202 176.222 176.094 -0.123 0.000 1.031 91 V CA -0.462 61.768 62.300 -0.117 0.000 0.881 91 V CB 1.582 33.342 31.823 -0.104 0.000 0.982 91 V HN 0.813 nan 8.190 nan 0.000 0.451 92 T N 6.808 121.265 114.554 -0.161 0.000 2.815 92 T HA 0.611 4.960 4.350 -0.002 0.000 0.289 92 T C -0.521 174.113 174.700 -0.110 0.000 1.000 92 T CA -0.273 61.721 62.100 -0.176 0.000 0.958 92 T CB 0.724 69.367 68.868 -0.375 0.000 0.944 92 T HN 0.358 nan 8.240 nan 0.000 0.442 93 L N 3.392 124.559 121.223 -0.092 0.000 2.319 93 L HA 0.596 4.935 4.340 -0.002 0.000 0.281 93 L C 1.269 178.071 176.870 -0.114 0.000 1.005 93 L CA -0.519 54.283 54.840 -0.064 0.000 0.828 93 L CB 1.049 43.068 42.059 -0.067 0.000 1.227 93 L HN 0.948 nan 8.230 nan 0.000 0.415 94 G N 2.773 111.524 108.800 -0.082 0.000 2.629 94 G HA2 -0.410 3.549 3.960 -0.002 0.000 0.313 94 G HA3 -0.410 3.549 3.960 -0.002 0.000 0.313 94 G C 0.366 175.231 174.900 -0.059 0.000 1.217 94 G CA 0.955 45.990 45.100 -0.109 0.000 0.994 94 G HN 1.051 nan 8.290 nan 0.000 0.549 95 H N 0.076 119.155 119.070 0.015 0.000 2.507 95 H HA 0.740 5.295 4.556 -0.002 0.000 0.294 95 H C 0.512 175.849 175.328 0.015 0.000 1.064 95 H CA -0.344 55.719 56.048 0.025 0.000 1.138 95 H CB -0.222 29.556 29.762 0.026 0.000 1.515 95 H HN 0.487 nan 8.280 nan 0.000 0.547 96 L N 0.692 121.904 121.223 -0.019 0.000 2.341 96 L HA 0.597 4.936 4.340 -0.002 0.000 0.278 96 L C -0.504 176.352 176.870 -0.025 0.000 1.005 96 L CA -0.715 54.132 54.840 0.011 0.000 0.818 96 L CB 2.169 44.190 42.059 -0.063 0.000 1.259 96 L HN 0.149 nan 8.230 nan 0.000 0.418 97 S N 3.573 119.275 115.700 0.003 0.000 2.599 97 S HA 0.865 5.334 4.470 -0.002 0.000 0.287 97 S C -0.855 173.744 174.600 -0.002 0.000 1.105 97 S CA -0.689 57.501 58.200 -0.017 0.000 0.899 97 S CB 2.590 65.801 63.200 0.019 0.000 1.100 97 S HN 0.645 nan 8.310 nan 0.000 0.482 98 M N 1.469 121.069 119.600 0.000 0.000 2.635 98 M HA 0.286 4.765 4.480 -0.002 0.000 0.283 98 M C -3.264 173.080 176.300 0.073 0.000 1.014 98 M CA -1.125 54.192 55.300 0.029 0.000 0.850 98 M CB 1.862 34.460 32.600 -0.003 0.000 1.798 98 M HN 0.319 nan 8.290 nan 0.000 0.552 99 P HA 0.272 nan 4.420 nan 0.000 0.271 99 P C -2.077 175.374 177.300 0.252 0.000 1.216 99 P CA 0.319 63.514 63.100 0.159 0.000 0.771 99 P CB 0.212 31.988 31.700 0.126 0.000 0.864 100 Y N 1.439 121.797 120.300 0.097 0.000 2.519 100 Y HA 0.320 4.869 4.550 -0.001 0.000 0.336 100 Y C -0.461 175.571 175.900 0.220 0.000 1.089 100 Y CA -1.328 56.836 58.100 0.106 0.000 1.025 100 Y CB 1.831 40.324 38.460 0.054 0.000 1.318 100 Y HN 0.135 nan 8.280 nan 0.000 0.452 101 K N 5.669 125.911 120.400 -0.263 0.000 2.339 101 K HA 0.419 4.738 4.320 -0.002 0.000 0.286 101 K C -1.264 175.315 176.600 -0.036 0.000 1.050 101 K CA -0.002 56.208 56.287 -0.129 0.000 0.956 101 K CB 0.174 32.535 32.500 -0.232 0.000 0.990 101 K HN 0.494 nan 8.250 nan 0.000 0.475 102 F N 2.622 122.567 119.950 -0.009 0.000 2.790 102 F HA 0.628 5.154 4.527 -0.001 0.000 0.337 102 F C -1.117 174.657 175.800 -0.043 0.000 1.163 102 F CA -1.444 56.548 58.000 -0.013 0.000 0.997 102 F CB 0.687 39.645 39.000 -0.069 0.000 1.437 102 F HN 0.165 nan 8.300 nan 0.000 0.512 103 I N 0.957 121.431 120.570 -0.160 0.000 2.509 103 I HA 0.326 4.495 4.170 -0.002 0.000 0.293 103 I C -0.969 174.956 176.117 -0.320 0.000 1.020 103 I CA -0.731 60.276 61.300 -0.489 0.000 1.088 103 I CB 2.026 39.725 38.000 -0.501 0.000 1.267 103 I HN 0.571 nan 8.210 nan 0.000 0.430 104 E N 5.317 125.126 120.200 -0.652 0.000 2.081 104 E HA 0.311 4.660 4.350 -0.002 0.000 0.281 104 E C -0.962 175.352 176.600 -0.478 0.000 0.986 104 E CA -0.563 55.533 56.400 -0.506 0.000 0.796 104 E CB 2.061 31.283 29.700 -0.797 0.000 1.085 104 E HN 0.263 nan 8.360 nan 0.000 0.398 105 V N 4.894 124.705 119.914 -0.171 0.000 2.488 105 V HA 0.009 4.128 4.120 -0.002 0.000 0.277 105 V C 0.918 176.958 176.094 -0.090 0.000 1.046 105 V CA 0.139 62.314 62.300 -0.209 0.000 0.986 105 V CB 0.565 32.196 31.823 -0.319 0.000 0.989 105 V HN 0.609 nan 8.190 nan 0.000 0.475 106 I N 0.870 121.396 120.570 -0.072 0.000 4.181 106 I HA 0.454 4.623 4.170 -0.002 0.000 0.331 106 I C 0.325 176.440 176.117 -0.003 0.000 1.312 106 I CA 0.268 61.585 61.300 0.028 0.000 1.146 106 I CB 0.381 38.459 38.000 0.130 0.000 1.074 106 I HN 0.545 nan 8.210 nan 0.000 0.402 107 D N 0.615 120.972 120.400 -0.072 0.000 2.476 107 D HA 0.339 4.978 4.640 -0.002 0.000 0.251 107 D C 0.455 176.667 176.300 -0.147 0.000 1.291 107 D CA 0.121 54.077 54.000 -0.073 0.000 0.939 107 D CB 1.393 42.159 40.800 -0.057 0.000 1.221 107 D HN 0.178 nan 8.370 nan 0.000 0.567 108 T N -0.118 114.366 114.554 -0.116 0.000 3.134 108 T HA 0.116 4.465 4.350 -0.002 0.000 0.260 108 T C 0.923 175.573 174.700 -0.084 0.000 1.027 108 T CA -0.300 61.681 62.100 -0.198 0.000 0.913 108 T CB 0.149 68.873 68.868 -0.240 0.000 1.046 108 T HN 0.135 nan 8.240 nan 0.000 0.553 109 D N 2.715 123.092 120.400 -0.039 0.000 2.133 109 D HA -0.135 4.504 4.640 -0.002 0.000 0.195 109 D C 1.330 177.624 176.300 -0.011 0.000 0.997 109 D CA 1.290 55.286 54.000 -0.007 0.000 0.840 109 D CB -0.130 40.665 40.800 -0.008 0.000 0.947 109 D HN 0.455 nan 8.370 nan 0.000 0.452 110 D N -0.142 120.235 120.400 -0.038 0.000 2.363 110 D HA -0.053 4.586 4.640 -0.002 0.000 0.226 110 D C 1.728 178.019 176.300 -0.014 0.000 1.020 110 D CA 0.038 54.024 54.000 -0.023 0.000 0.892 110 D CB 0.227 41.009 40.800 -0.031 0.000 0.900 110 D HN 0.153 nan 8.370 nan 0.000 0.531 111 L N 0.579 121.777 121.223 -0.042 0.000 2.607 111 L HA 0.110 4.449 4.340 -0.002 0.000 0.228 111 L C 0.521 177.435 176.870 0.074 0.000 1.123 111 L CA 0.442 55.269 54.840 -0.022 0.000 0.890 111 L CB 0.152 42.106 42.059 -0.175 0.000 1.103 111 L HN -0.265 nan 8.230 nan 0.000 0.468 112 E N 0.431 120.677 120.200 0.076 0.000 2.318 112 E HA 0.247 4.596 4.350 -0.002 0.000 0.265 112 E C -1.487 175.158 176.600 0.075 0.000 1.069 112 E CA -1.665 54.797 56.400 0.102 0.000 0.893 112 E CB 0.291 30.041 29.700 0.084 0.000 1.076 112 E HN 0.041 nan 8.360 nan 0.000 0.414 113 P HA -0.058 nan 4.420 nan 0.000 0.223 113 P C 1.400 178.761 177.300 0.103 0.000 1.151 113 P CA 0.477 63.621 63.100 0.073 0.000 0.787 113 P CB 0.358 32.089 31.700 0.052 0.000 0.788 114 I N 0.161 120.808 120.570 0.128 0.000 2.074 114 I HA -0.322 3.847 4.170 -0.002 0.000 0.238 114 I C 2.570 178.835 176.117 0.245 0.000 1.037 114 I CA 1.762 63.168 61.300 0.177 0.000 1.301 114 I CB -1.816 36.300 38.000 0.192 0.000 1.016 114 I HN 0.002 nan 8.210 nan 0.000 0.400 115 Y N 1.494 121.844 120.300 0.082 0.000 2.062 115 Y HA -0.381 4.168 4.550 -0.002 0.000 0.276 115 Y C 2.927 178.774 175.900 -0.089 0.000 1.189 115 Y CA 2.136 60.219 58.100 -0.028 0.000 1.130 115 Y CB 0.049 38.479 38.460 -0.050 0.000 0.959 115 Y HN 0.171 nan 8.280 nan 0.000 0.499 116 S N -0.777 114.913 115.700 -0.018 0.000 2.428 116 S HA -0.145 4.324 4.470 -0.002 0.000 0.230 116 S C 1.974 176.524 174.600 -0.082 0.000 1.014 116 S CA 1.049 59.168 58.200 -0.135 0.000 0.957 116 S CB -0.285 62.879 63.200 -0.059 0.000 0.784 116 S HN 0.658 nan 8.310 nan 0.000 0.499 117 S N 1.243 116.940 115.700 -0.005 0.000 2.446 117 S HA 0.091 4.560 4.470 -0.002 0.000 0.225 117 S C 0.903 175.523 174.600 0.033 0.000 1.016 117 S CA 0.175 58.383 58.200 0.013 0.000 0.943 117 S CB -0.729 62.493 63.200 0.037 0.000 0.786 117 S HN 0.344 nan 8.310 nan 0.000 0.508 118 V N -0.289 119.671 119.914 0.077 0.000 3.134 118 V HA 0.542 4.661 4.120 -0.002 0.000 0.313 118 V C -0.065 176.085 176.094 0.093 0.000 1.069 118 V CA -1.075 61.313 62.300 0.147 0.000 1.048 118 V CB 1.216 33.222 31.823 0.305 0.000 1.119 118 V HN 0.333 nan 8.190 nan 0.000 0.461 119 E N 1.669 121.969 120.200 0.165 0.000 2.267 119 E HA 0.538 4.887 4.350 -0.002 0.000 0.241 119 E C -1.475 175.194 176.600 0.115 0.000 0.950 119 E CA -0.491 55.942 56.400 0.056 0.000 0.776 119 E CB 0.611 30.338 29.700 0.043 0.000 1.207 119 E HN 0.696 nan 8.360 nan 0.000 0.436 120 F N 0.710 120.593 119.950 -0.112 0.000 2.703 120 F HA 0.424 4.950 4.527 -0.002 0.000 0.308 120 F C -0.312 175.464 175.800 -0.040 0.000 1.126 120 F CA -0.997 56.938 58.000 -0.109 0.000 0.959 120 F CB 0.936 39.909 39.000 -0.046 0.000 1.297 120 F HN -0.058 nan 8.300 nan 0.000 0.441 121 D N 1.164 121.533 120.400 -0.052 0.000 2.269 121 D HA 0.317 4.956 4.640 -0.002 0.000 0.220 121 D C 0.801 177.050 176.300 -0.084 0.000 0.962 121 D CA 1.321 55.300 54.000 -0.036 0.000 0.884 121 D CB 0.498 41.401 40.800 0.171 0.000 1.023 121 D HN 0.806 nan 8.370 nan 0.000 0.484 122 G N -0.335 108.319 108.800 -0.244 0.000 2.921 122 G HA2 0.663 4.622 3.960 -0.002 0.000 0.291 122 G HA3 0.663 4.622 3.960 -0.002 0.000 0.291 122 G C -1.389 172.990 174.900 -0.869 0.000 1.370 122 G CA -0.593 43.878 45.100 -1.048 0.000 0.847 122 G HN 0.002 nan 8.290 nan 0.000 0.532 123 I N 0.081 119.790 120.570 -1.435 0.000 2.545 123 I HA 0.456 4.625 4.170 -0.002 0.000 0.292 123 I C -1.117 174.661 176.117 -0.564 0.000 1.040 123 I CA -0.679 60.150 61.300 -0.785 0.000 1.068 123 I CB 2.506 40.238 38.000 -0.446 0.000 1.251 123 I HN 0.279 nan 8.210 nan 0.000 0.424 124 L N 5.026 125.980 121.223 -0.449 0.000 2.316 124 L HA 0.692 5.031 4.340 -0.002 0.000 0.280 124 L C 0.284 177.081 176.870 -0.121 0.000 1.006 124 L CA -0.241 54.423 54.840 -0.294 0.000 0.836 124 L CB 1.246 43.038 42.059 -0.445 0.000 1.221 124 L HN 0.735 nan 8.230 nan 0.000 0.418 125 G N 4.319 113.127 108.800 0.013 0.000 2.503 125 G HA2 0.433 4.392 3.960 -0.002 0.000 0.257 125 G HA3 0.433 4.392 3.960 -0.002 0.000 0.257 125 G C -0.047 174.891 174.900 0.062 0.000 1.214 125 G CA -0.411 44.737 45.100 0.080 0.000 0.839 125 G HN 0.711 nan 8.290 nan 0.000 0.559 126 L N 1.873 123.153 121.223 0.095 0.000 3.439 126 L HA 0.286 4.625 4.340 -0.002 0.000 0.313 126 L C 1.372 178.500 176.870 0.429 0.000 1.292 126 L CA -0.354 54.531 54.840 0.074 0.000 1.020 126 L CB 0.451 42.344 42.059 -0.278 0.000 1.424 126 L HN 0.696 nan 8.230 nan 0.000 0.612 127 G N -0.684 108.329 108.800 0.354 0.000 2.582 127 G HA2 0.272 4.231 3.960 -0.002 0.000 0.232 127 G HA3 0.272 4.231 3.960 -0.002 0.000 0.232 127 G C -1.265 173.724 174.900 0.150 0.000 1.458 127 G CA -0.274 45.040 45.100 0.357 0.000 1.062 127 G HN 0.010 nan 8.290 nan 0.000 0.566 128 W N -1.016 120.258 121.300 -0.042 0.000 2.415 128 W HA 0.544 5.203 4.660 -0.002 0.000 0.355 128 W C 1.597 178.102 176.519 -0.023 0.000 1.161 128 W CA -0.773 56.565 57.345 -0.012 0.000 1.315 128 W CB 1.542 30.882 29.460 -0.200 0.000 1.261 128 W HN 0.510 nan 8.180 nan 0.000 0.636 129 K N 0.234 120.777 120.400 0.238 0.000 2.113 129 K HA -0.237 4.082 4.320 -0.002 0.000 0.208 129 K C 0.853 177.495 176.600 0.070 0.000 1.047 129 K CA 2.090 58.450 56.287 0.121 0.000 0.928 129 K CB -0.087 32.476 32.500 0.104 0.000 0.716 129 K HN 0.419 nan 8.250 nan 0.000 0.446 130 D N 0.431 120.868 120.400 0.061 0.000 2.350 130 D HA -0.111 4.528 4.640 -0.002 0.000 0.216 130 D C 1.371 177.652 176.300 -0.032 0.000 0.968 130 D CA 0.497 54.497 54.000 0.001 0.000 0.894 130 D CB 0.168 40.945 40.800 -0.038 0.000 0.909 130 D HN 0.181 nan 8.370 nan 0.000 0.520 131 L N -0.107 121.088 121.223 -0.048 0.000 2.554 131 L HA 0.166 4.505 4.340 -0.002 0.000 0.225 131 L C 0.572 177.400 176.870 -0.070 0.000 1.104 131 L CA 0.153 54.911 54.840 -0.137 0.000 0.866 131 L CB -0.119 41.780 42.059 -0.267 0.000 1.047 131 L HN -0.153 nan 8.230 nan 0.000 0.468 132 S N -0.318 115.377 115.700 -0.007 0.000 2.592 132 S HA 0.382 4.851 4.470 -0.002 0.000 0.271 132 S C 0.123 174.734 174.600 0.018 0.000 1.326 132 S CA -0.533 57.679 58.200 0.021 0.000 1.024 132 S CB 0.610 63.840 63.200 0.049 0.000 0.921 132 S HN 0.169 nan 8.310 nan 0.000 0.527 133 I N 2.432 123.031 120.570 0.048 0.000 2.307 133 I HA 0.501 4.670 4.170 -0.002 0.000 0.287 133 I C 1.078 177.281 176.117 0.144 0.000 1.054 133 I CA 0.013 61.355 61.300 0.069 0.000 1.218 133 I CB 0.480 38.511 38.000 0.052 0.000 1.398 133 I HN 1.128 nan 8.210 nan 0.000 0.475 134 G N 3.292 112.116 108.800 0.039 0.000 2.148 134 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.157 134 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.157 134 G C 0.329 175.155 174.900 -0.123 0.000 1.012 134 G CA -0.265 44.787 45.100 -0.079 0.000 0.677 134 G HN 0.558 nan 8.290 nan 0.000 0.506 135 S N -0.732 114.934 115.700 -0.056 0.000 3.341 135 S HA -0.197 4.272 4.470 -0.002 0.000 0.414 135 S C 0.343 174.902 174.600 -0.069 0.000 0.869 135 S CA 1.296 59.466 58.200 -0.050 0.000 1.349 135 S CB -1.031 62.136 63.200 -0.056 0.000 0.938 135 S HN 0.974 nan 8.310 nan 0.000 0.615 136 I N 1.822 122.368 120.570 -0.040 0.000 2.406 136 I HA 0.302 4.471 4.170 -0.002 0.000 0.290 136 I C 0.074 176.203 176.117 0.019 0.000 0.999 136 I CA -0.906 60.359 61.300 -0.057 0.000 1.124 136 I CB 1.723 39.670 38.000 -0.088 0.000 1.289 136 I HN 0.221 nan 8.210 nan 0.000 0.441 137 D N 8.102 128.525 120.400 0.038 0.000 2.382 137 D HA 0.181 4.820 4.640 -0.002 0.000 0.245 137 D C -2.410 173.971 176.300 0.134 0.000 1.120 137 D CA -0.671 53.368 54.000 0.065 0.000 0.890 137 D CB 0.395 41.221 40.800 0.043 0.000 1.201 137 D HN 0.221 nan 8.370 nan 0.000 0.433 138 P HA -0.036 nan 4.420 nan 0.000 0.262 138 P C 0.625 177.867 177.300 -0.096 0.000 1.182 138 P CA 0.080 63.157 63.100 -0.039 0.000 0.761 138 P CB 0.544 32.067 31.700 -0.294 0.000 0.795 139 I N 4.045 124.516 120.570 -0.165 0.000 2.361 139 I HA -0.236 3.933 4.170 -0.002 0.000 0.251 139 I C 1.491 177.430 176.117 -0.297 0.000 1.133 139 I CA 1.548 62.565 61.300 -0.473 0.000 1.413 139 I CB 0.178 37.653 38.000 -0.876 0.000 1.073 139 I HN 0.097 nan 8.210 nan 0.000 0.424 140 V N 0.304 120.073 119.914 -0.242 0.000 2.515 140 V HA -0.230 3.889 4.120 -0.002 0.000 0.250 140 V C 2.367 178.344 176.094 -0.195 0.000 1.058 140 V CA 1.522 63.729 62.300 -0.154 0.000 1.064 140 V CB -0.292 31.546 31.823 0.025 0.000 0.675 140 V HN 0.318 nan 8.190 nan 0.000 0.461 141 V N -0.355 119.340 119.914 -0.365 0.000 2.453 141 V HA -0.149 3.970 4.120 -0.002 0.000 0.247 141 V C 2.563 178.567 176.094 -0.149 0.000 1.048 141 V CA 1.529 63.638 62.300 -0.318 0.000 1.049 141 V CB -0.554 31.010 31.823 -0.431 0.000 0.672 141 V HN 0.544 nan 8.190 nan 0.000 0.457 142 E N 0.395 120.519 120.200 -0.126 0.000 2.051 142 E HA -0.178 4.171 4.350 -0.002 0.000 0.192 142 E C 2.268 178.836 176.600 -0.054 0.000 0.991 142 E CA 1.202 57.567 56.400 -0.059 0.000 0.799 142 E CB -0.379 29.301 29.700 -0.033 0.000 0.748 142 E HN 0.510 nan 8.360 nan 0.000 0.449 143 L N 1.043 122.218 121.223 -0.080 0.000 2.042 143 L HA -0.197 4.142 4.340 -0.002 0.000 0.210 143 L C 2.702 179.561 176.870 -0.019 0.000 1.076 143 L CA 1.219 56.029 54.840 -0.050 0.000 0.749 143 L CB -0.566 41.456 42.059 -0.061 0.000 0.893 143 L HN 0.040 nan 8.230 nan 0.000 0.432 144 K N 0.466 120.854 120.400 -0.021 0.000 2.057 144 K HA -0.140 4.179 4.320 -0.002 0.000 0.206 144 K C 1.785 178.388 176.600 0.005 0.000 1.050 144 K CA 1.414 57.703 56.287 0.004 0.000 0.935 144 K CB -0.279 32.227 32.500 0.010 0.000 0.715 144 K HN 0.327 nan 8.250 nan 0.000 0.439 145 N N 1.005 119.701 118.700 -0.006 0.000 2.309 145 N HA -0.111 4.628 4.740 -0.002 0.000 0.182 145 N C 1.337 176.852 175.510 0.008 0.000 1.018 145 N CA 0.727 53.778 53.050 0.003 0.000 0.876 145 N CB 0.030 38.516 38.487 -0.001 0.000 0.972 145 N HN 0.259 nan 8.380 nan 0.000 0.434 146 Q N 0.848 120.651 119.800 0.006 0.000 2.365 146 Q HA 0.116 4.455 4.340 -0.002 0.000 0.203 146 Q C -0.194 175.816 176.000 0.017 0.000 0.929 146 Q CA -0.123 55.688 55.803 0.013 0.000 0.948 146 Q CB -0.247 28.498 28.738 0.011 0.000 1.043 146 Q HN 0.262 nan 8.270 nan 0.000 0.505 147 N N 0.919 119.629 118.700 0.017 0.000 2.721 147 N HA -0.205 4.534 4.740 -0.002 0.000 0.249 147 N C 0.125 175.652 175.510 0.028 0.000 1.072 147 N CA 0.805 53.868 53.050 0.023 0.000 0.710 147 N CB -0.613 37.887 38.487 0.022 0.000 0.993 147 N HN 0.408 nan 8.380 nan 0.000 0.547 148 K N -0.030 120.386 120.400 0.027 0.000 2.404 148 K HA 0.179 4.498 4.320 -0.002 0.000 0.194 148 K C 1.138 177.770 176.600 0.053 0.000 1.023 148 K CA 0.585 56.896 56.287 0.039 0.000 1.094 148 K CB 0.365 32.884 32.500 0.032 0.000 0.841 148 K HN 0.518 nan 8.250 nan 0.000 0.523 149 I N -4.322 116.275 120.570 0.045 0.000 3.102 149 I HA 0.302 4.471 4.170 -0.002 0.000 0.310 149 I C -0.396 175.754 176.117 0.054 0.000 1.246 149 I CA -0.948 60.386 61.300 0.057 0.000 0.979 149 I CB 2.020 40.053 38.000 0.054 0.000 1.267 149 I HN -0.324 nan 8.210 nan 0.000 0.451 150 D N 1.439 121.876 120.400 0.061 0.000 2.123 150 D HA 0.036 4.675 4.640 -0.002 0.000 0.200 150 D C -0.055 176.283 176.300 0.064 0.000 0.976 150 D CA 1.598 55.632 54.000 0.057 0.000 0.831 150 D CB 0.089 40.924 40.800 0.059 0.000 0.974 150 D HN 0.518 nan 8.370 nan 0.000 0.469 151 N N -0.717 118.031 118.700 0.079 0.000 2.262 151 N HA 0.410 5.149 4.740 -0.002 0.000 0.295 151 N C -1.028 174.553 175.510 0.119 0.000 1.161 151 N CA -0.468 52.638 53.050 0.094 0.000 0.767 151 N CB 2.246 40.794 38.487 0.100 0.000 1.499 151 N HN -0.166 nan 8.380 nan 0.000 0.476 152 A N 1.551 124.453 122.820 0.137 0.000 3.063 152 A HA 0.400 4.719 4.320 -0.002 0.000 0.263 152 A C -0.268 177.526 177.584 0.351 0.000 1.736 152 A CA 0.104 52.251 52.037 0.182 0.000 1.408 152 A CB -1.319 17.763 19.000 0.137 0.000 1.108 152 A HN 0.488 nan 8.150 nan 0.000 0.621 153 L N -1.901 119.507 121.223 0.309 0.000 2.622 153 L HA 1.008 5.347 4.340 -0.002 0.000 0.258 153 L C -0.910 176.140 176.870 0.300 0.000 0.996 153 L CA -1.276 53.729 54.840 0.274 0.000 0.858 153 L CB 1.018 43.152 42.059 0.124 0.000 1.449 153 L HN 0.349 nan 8.230 nan 0.000 0.411 154 F N -1.824 118.177 119.950 0.086 0.000 2.626 154 F HA 0.986 5.512 4.527 -0.002 0.000 0.311 154 F C -0.490 175.333 175.800 0.037 0.000 1.088 154 F CA -0.157 57.861 58.000 0.030 0.000 0.949 154 F CB 1.600 40.592 39.000 -0.013 0.000 1.322 154 F HN 0.857 nan 8.300 nan 0.000 0.461 155 T N -1.206 113.390 114.554 0.071 0.000 2.906 155 T HA 0.752 5.101 4.350 -0.002 0.000 0.295 155 T C -1.618 173.032 174.700 -0.084 0.000 1.075 155 T CA -0.640 61.398 62.100 -0.102 0.000 1.005 155 T CB 1.890 70.680 68.868 -0.130 0.000 1.136 155 T HN 0.548 nan 8.240 nan 0.000 0.498 156 F N 1.838 121.638 119.950 -0.250 0.000 2.477 156 F HA 0.540 5.066 4.527 -0.002 0.000 0.335 156 F C -0.930 174.818 175.800 -0.087 0.000 1.130 156 F CA -0.991 56.940 58.000 -0.115 0.000 0.948 156 F CB 1.864 40.866 39.000 0.003 0.000 1.154 156 F HN 0.732 nan 8.300 nan 0.000 0.439 157 Y N 5.951 126.228 120.300 -0.039 0.000 2.555 157 Y HA 0.523 5.071 4.550 -0.003 0.000 0.326 157 Y C -0.988 174.893 175.900 -0.031 0.000 0.984 157 Y CA -1.089 57.029 58.100 0.029 0.000 1.298 157 Y CB 0.390 38.599 38.460 -0.418 0.000 1.094 157 Y HN 0.398 nan 8.280 nan 0.000 0.500 158 L N 7.737 128.781 121.223 -0.298 0.000 2.461 158 L HA 0.252 4.591 4.340 -0.002 0.000 0.272 158 L C -2.063 174.532 176.870 -0.458 0.000 1.197 158 L CA -1.699 52.895 54.840 -0.410 0.000 0.836 158 L CB 0.416 42.349 42.059 -0.210 0.000 1.105 158 L HN 0.468 nan 8.230 nan 0.000 0.477 159 P HA 0.188 nan 4.420 nan 0.000 0.276 159 P C -1.079 175.991 177.300 -0.382 0.000 1.244 159 P CA -0.357 62.527 63.100 -0.359 0.000 0.801 159 P CB 1.061 32.588 31.700 -0.288 0.000 1.006 160 V N 1.772 121.301 119.914 -0.642 0.000 2.376 160 V HA 0.180 4.299 4.120 -0.002 0.000 0.287 160 V C -0.035 175.929 176.094 -0.216 0.000 1.015 160 V CA -0.694 61.386 62.300 -0.367 0.000 0.834 160 V CB 0.436 32.017 31.823 -0.404 0.000 1.001 160 V HN 0.610 nan 8.190 nan 0.000 0.428 161 H N 6.477 125.465 119.070 -0.137 0.000 3.212 161 H HA -0.103 4.453 4.556 -0.001 0.000 0.292 161 H C 1.342 176.628 175.328 -0.069 0.000 0.922 161 H CA 1.629 57.633 56.048 -0.073 0.000 1.389 161 H CB 0.233 29.986 29.762 -0.015 0.000 1.321 161 H HN 1.032 nan 8.280 nan 0.000 0.563 162 D N 1.641 121.730 120.400 -0.518 0.000 2.782 162 D HA -0.229 4.410 4.640 -0.002 0.000 0.230 162 D C 0.111 176.306 176.300 -0.175 0.000 1.165 162 D CA 0.955 54.733 54.000 -0.371 0.000 0.664 162 D CB -1.605 38.920 40.800 -0.460 0.000 1.056 162 D HN 0.262 nan 8.370 nan 0.000 0.423 163 V N -0.517 119.310 119.914 -0.145 0.000 2.950 163 V HA 0.176 4.295 4.120 -0.002 0.000 0.231 163 V C 0.576 176.692 176.094 0.036 0.000 1.205 163 V CA 1.384 63.646 62.300 -0.063 0.000 1.239 163 V CB 0.201 31.971 31.823 -0.089 0.000 1.050 163 V HN 0.710 nan 8.190 nan 0.000 0.498 164 H N -1.844 117.233 119.070 0.011 0.000 3.068 164 H HA 0.795 5.349 4.556 -0.003 0.000 0.342 164 H C -0.589 174.741 175.328 0.005 0.000 1.284 164 H CA -0.281 55.795 56.048 0.047 0.000 1.181 164 H CB 0.745 30.584 29.762 0.127 0.000 1.898 164 H HN 0.265 nan 8.280 nan 0.000 0.540 165 A N 1.401 124.332 122.820 0.185 0.000 2.310 165 A HA 0.693 5.012 4.320 -0.002 0.000 0.260 165 A C 0.758 178.365 177.584 0.038 0.000 1.112 165 A CA 0.156 52.179 52.037 -0.023 0.000 0.804 165 A CB -0.318 18.592 19.000 -0.150 0.000 1.081 165 A HN 1.204 nan 8.150 nan 0.000 0.499 166 G N -2.328 106.281 108.800 -0.317 0.000 2.685 166 G HA2 0.634 4.593 3.960 -0.002 0.000 0.298 166 G HA3 0.634 4.593 3.960 -0.002 0.000 0.298 166 G C -1.621 172.915 174.900 -0.607 0.000 1.277 166 G CA -0.472 44.462 45.100 -0.276 0.000 0.986 166 G HN 0.569 nan 8.290 nan 0.000 0.487 167 Y N -1.437 118.811 120.300 -0.086 0.000 2.544 167 Y HA 0.505 5.053 4.550 -0.003 0.000 0.342 167 Y C -0.686 174.976 175.900 -0.396 0.000 1.062 167 Y CA -0.887 57.088 58.100 -0.208 0.000 1.023 167 Y CB 2.529 40.923 38.460 -0.109 0.000 1.308 167 Y HN 0.525 nan 8.280 nan 0.000 0.457 168 L N 2.444 123.466 121.223 -0.335 0.000 2.280 168 L HA 0.728 5.067 4.340 -0.002 0.000 0.287 168 L C -0.693 176.003 176.870 -0.291 0.000 1.023 168 L CA 0.056 54.534 54.840 -0.602 0.000 0.819 168 L CB 1.167 42.644 42.059 -0.970 0.000 1.212 168 L HN 0.654 nan 8.230 nan 0.000 0.420 169 T N 6.629 121.098 114.554 -0.142 0.000 2.797 169 T HA 0.620 4.969 4.350 -0.002 0.000 0.279 169 T C -0.134 174.597 174.700 0.052 0.000 0.991 169 T CA -0.137 61.973 62.100 0.017 0.000 0.979 169 T CB 0.817 69.799 68.868 0.191 0.000 0.943 169 T HN 0.449 nan 8.240 nan 0.000 0.444 170 I N 2.116 122.704 120.570 0.030 0.000 2.404 170 I HA 0.551 4.720 4.170 -0.002 0.000 0.293 170 I C 1.211 177.378 176.117 0.083 0.000 0.992 170 I CA -0.289 61.054 61.300 0.072 0.000 1.149 170 I CB 1.645 39.635 38.000 -0.018 0.000 1.315 170 I HN 0.904 nan 8.210 nan 0.000 0.446 171 G N 4.245 113.118 108.800 0.121 0.000 2.308 171 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.221 171 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.221 171 G C 0.264 175.232 174.900 0.113 0.000 1.032 171 G CA -0.191 44.972 45.100 0.106 0.000 0.623 171 G HN 1.154 nan 8.290 nan 0.000 0.506 172 G N -0.838 108.038 108.800 0.126 0.000 2.646 172 G HA2 0.611 4.570 3.960 -0.002 0.000 0.291 172 G HA3 0.611 4.570 3.960 -0.002 0.000 0.291 172 G C -1.063 173.947 174.900 0.182 0.000 1.445 172 G CA -0.573 44.608 45.100 0.134 0.000 0.814 172 G HN 0.714 nan 8.290 nan 0.000 0.495 173 I N 1.448 122.137 120.570 0.199 0.000 2.325 173 I HA 0.245 4.414 4.170 -0.002 0.000 0.291 173 I C -0.353 175.905 176.117 0.235 0.000 1.019 173 I CA -0.537 60.941 61.300 0.298 0.000 1.302 173 I CB 1.400 39.585 38.000 0.308 0.000 1.401 173 I HN 0.199 nan 8.210 nan 0.000 0.485 174 E N 6.520 126.877 120.200 0.262 0.000 2.081 174 E HA 0.153 4.502 4.350 -0.002 0.000 0.276 174 E C 0.423 176.890 176.600 -0.221 0.000 0.950 174 E CA -0.209 56.166 56.400 -0.040 0.000 0.776 174 E CB 1.344 30.914 29.700 -0.217 0.000 1.094 174 E HN 0.541 nan 8.360 nan 0.000 0.402 175 E N 2.176 122.185 120.200 -0.319 0.000 2.209 175 E HA -0.239 4.110 4.350 -0.002 0.000 0.196 175 E C 1.556 177.641 176.600 -0.858 0.000 0.993 175 E CA 1.208 57.218 56.400 -0.651 0.000 0.819 175 E CB 0.037 29.479 29.700 -0.430 0.000 0.745 175 E HN 0.419 nan 8.360 nan 0.000 0.477 176 K N 0.270 120.215 120.400 -0.759 0.000 2.360 176 K HA -0.136 4.183 4.320 -0.002 0.000 0.201 176 K C 1.312 177.412 176.600 -0.833 0.000 1.046 176 K CA 1.240 57.062 56.287 -0.776 0.000 0.940 176 K CB -0.230 31.790 32.500 -0.799 0.000 0.748 176 K HN 0.145 nan 8.250 nan 0.000 0.465 177 F N 0.421 119.927 119.950 -0.740 0.000 2.789 177 F HA 0.112 4.637 4.527 -0.003 0.000 0.300 177 F C 0.415 175.891 175.800 -0.539 0.000 1.132 177 F CA -0.679 56.803 58.000 -0.862 0.000 1.404 177 F CB 0.147 38.481 39.000 -1.111 0.000 1.114 177 F HN 0.059 nan 8.300 nan 0.000 0.584 178 Y N -2.234 117.855 120.300 -0.352 0.000 2.670 178 Y HA 0.602 5.151 4.550 -0.002 0.000 0.334 178 Y C -1.077 174.767 175.900 -0.094 0.000 1.185 178 Y CA -2.190 55.812 58.100 -0.163 0.000 1.053 178 Y CB 0.496 38.870 38.460 -0.143 0.000 1.298 178 Y HN -0.212 nan 8.280 nan 0.000 0.459 179 E N 0.935 121.250 120.200 0.191 0.000 2.222 179 E HA 0.542 4.891 4.350 -0.002 0.000 0.272 179 E C 0.285 177.026 176.600 0.235 0.000 0.982 179 E CA -0.343 56.123 56.400 0.111 0.000 0.842 179 E CB 1.626 31.370 29.700 0.073 0.000 1.144 179 E HN 1.153 nan 8.360 nan 0.000 0.397 180 G N 2.394 111.283 108.800 0.148 0.000 2.564 180 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.273 180 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.273 180 G C -0.396 174.668 174.900 0.273 0.000 1.242 180 G CA -0.294 44.905 45.100 0.165 0.000 0.951 180 G HN 0.582 nan 8.290 nan 0.000 0.564 181 N N -0.799 118.031 118.700 0.217 0.000 2.405 181 N HA 0.523 5.262 4.740 -0.002 0.000 0.285 181 N C -0.286 175.261 175.510 0.061 0.000 1.262 181 N CA -0.691 52.485 53.050 0.210 0.000 0.773 181 N CB 1.722 40.310 38.487 0.167 0.000 1.490 181 N HN 0.540 nan 8.380 nan 0.000 0.486 182 I N 1.214 121.751 120.570 -0.054 0.000 2.496 182 I HA 0.065 4.234 4.170 -0.002 0.000 0.285 182 I C 0.763 176.799 176.117 -0.135 0.000 1.080 182 I CA 0.149 61.319 61.300 -0.216 0.000 1.404 182 I CB 0.525 38.292 38.000 -0.389 0.000 1.403 182 I HN 0.435 nan 8.210 nan 0.000 0.539 183 T N 2.837 117.319 114.554 -0.121 0.000 2.807 183 T HA 0.563 4.912 4.350 -0.002 0.000 0.279 183 T C -0.715 173.950 174.700 -0.059 0.000 0.993 183 T CA -0.734 61.390 62.100 0.040 0.000 0.970 183 T CB 0.977 69.936 68.868 0.153 0.000 0.950 183 T HN 0.225 nan 8.240 nan 0.000 0.441 184 Y N 0.707 121.085 120.300 0.130 0.000 2.453 184 Y HA 0.623 5.172 4.550 -0.001 0.000 0.326 184 Y C 0.650 176.640 175.900 0.150 0.000 1.186 184 Y CA -1.039 57.124 58.100 0.106 0.000 1.200 184 Y CB 1.349 39.835 38.460 0.043 0.000 1.247 184 Y HN 0.561 nan 8.280 nan 0.000 0.482 185 E N 1.311 121.696 120.200 0.308 0.000 2.224 185 E HA 0.229 4.578 4.350 -0.002 0.000 0.265 185 E C -1.259 175.456 176.600 0.193 0.000 0.878 185 E CA -1.224 55.316 56.400 0.233 0.000 0.759 185 E CB 2.319 32.161 29.700 0.235 0.000 1.164 185 E HN 0.337 nan 8.360 nan 0.000 0.414 186 K N 2.603 123.087 120.400 0.140 0.000 2.368 186 K HA 0.202 4.521 4.320 -0.002 0.000 0.282 186 K C -0.210 176.432 176.600 0.071 0.000 1.035 186 K CA -0.214 56.132 56.287 0.098 0.000 0.973 186 K CB 0.284 32.822 32.500 0.063 0.000 0.957 186 K HN 0.446 nan 8.250 nan 0.000 0.474 187 L N 4.430 125.678 121.223 0.042 0.000 2.453 187 L HA 0.042 4.382 4.340 -0.002 0.000 0.272 187 L C 1.157 178.002 176.870 -0.042 0.000 1.182 187 L CA -0.218 54.614 54.840 -0.014 0.000 0.858 187 L CB 0.287 42.255 42.059 -0.152 0.000 1.120 187 L HN 0.822 nan 8.230 nan 0.000 0.474 188 N N 0.737 119.431 118.700 -0.010 0.000 2.515 188 N HA -0.077 4.662 4.740 -0.002 0.000 0.185 188 N C -0.079 175.457 175.510 0.043 0.000 1.109 188 N CA 0.424 53.478 53.050 0.006 0.000 0.903 188 N CB 0.026 38.521 38.487 0.013 0.000 0.969 188 N HN 0.719 nan 8.380 nan 0.000 0.450 189 H N -1.321 117.646 119.070 -0.173 0.000 3.041 189 H HA 0.155 4.710 4.556 -0.002 0.000 0.293 189 H C -1.998 173.076 175.328 -0.423 0.000 1.166 189 H CA -0.971 54.936 56.048 -0.235 0.000 1.529 189 H CB 0.487 30.162 29.762 -0.144 0.000 2.050 189 H HN -0.015 nan 8.280 nan 0.000 0.505 190 D N 5.362 125.093 120.400 -1.115 0.000 2.551 190 D HA 0.119 4.758 4.640 -0.002 0.000 0.223 190 D C 0.437 176.069 176.300 -1.113 0.000 1.144 190 D CA 0.146 53.231 54.000 -1.525 0.000 1.025 190 D CB 0.859 40.624 40.800 -1.725 0.000 1.085 190 D HN 0.333 nan 8.370 nan 0.000 0.506 191 L N 0.977 121.769 121.223 -0.718 0.000 3.327 191 L HA 0.285 4.624 4.340 -0.002 0.000 0.168 191 L C -0.462 176.271 176.870 -0.229 0.000 1.196 191 L CA 0.497 55.146 54.840 -0.318 0.000 0.848 191 L CB -0.062 41.963 42.059 -0.057 0.000 1.459 191 L HN 0.002 nan 8.230 nan 0.000 0.574 192 Y N -1.779 118.489 120.300 -0.053 0.000 2.496 192 Y HA 0.285 4.834 4.550 -0.002 0.000 0.325 192 Y C -0.827 175.060 175.900 -0.022 0.000 1.271 192 Y CA -0.295 57.844 58.100 0.065 0.000 1.368 192 Y CB 0.289 38.813 38.460 0.107 0.000 1.415 192 Y HN 0.061 nan 8.280 nan 0.000 0.527 193 W N 2.615 124.166 121.300 0.419 0.000 1.864 193 W HA 0.308 4.967 4.660 -0.001 0.000 0.425 193 W C -0.549 176.097 176.519 0.211 0.000 0.791 193 W CA -0.484 57.071 57.345 0.350 0.000 1.650 193 W CB -0.275 29.451 29.460 0.444 0.000 1.791 193 W HN 0.241 nan 8.180 nan 0.000 0.266 194 Q N 2.868 122.807 119.800 0.230 0.000 2.293 194 Q HA 0.759 5.098 4.340 -0.002 0.000 0.261 194 Q C -0.271 175.781 176.000 0.087 0.000 0.960 194 Q CA -0.870 55.016 55.803 0.138 0.000 0.882 194 Q CB 2.063 30.867 28.738 0.110 0.000 1.275 194 Q HN 0.525 nan 8.270 nan 0.000 0.445 195 I N -1.798 118.810 120.570 0.062 0.000 3.042 195 I HA 0.544 4.713 4.170 -0.002 0.000 0.310 195 I C -1.252 174.871 176.117 0.010 0.000 1.117 195 I CA -1.342 59.985 61.300 0.045 0.000 1.003 195 I CB 2.424 40.467 38.000 0.071 0.000 1.228 195 I HN 0.403 nan 8.210 nan 0.000 0.443 196 D N 4.057 124.464 120.400 0.012 0.000 2.256 196 D HA 0.679 5.318 4.640 -0.002 0.000 0.250 196 D C -0.611 175.683 176.300 -0.010 0.000 1.093 196 D CA 0.200 54.198 54.000 -0.004 0.000 0.882 196 D CB 2.114 42.915 40.800 0.002 0.000 1.185 196 D HN 0.421 nan 8.370 nan 0.000 0.437 197 L N 1.507 122.710 121.223 -0.033 0.000 2.513 197 L HA 0.191 4.530 4.340 -0.002 0.000 0.261 197 L C -0.990 175.836 176.870 -0.073 0.000 0.945 197 L CA -1.031 53.795 54.840 -0.024 0.000 0.848 197 L CB 2.622 44.677 42.059 -0.008 0.000 1.334 197 L HN 0.066 nan 8.230 nan 0.000 0.407 198 D N 2.353 122.719 120.400 -0.056 0.000 2.325 198 D HA 0.287 4.926 4.640 -0.002 0.000 0.251 198 D C -0.304 175.836 176.300 -0.267 0.000 1.196 198 D CA 0.035 53.947 54.000 -0.147 0.000 0.866 198 D CB 1.924 42.701 40.800 -0.038 0.000 1.101 198 D HN -0.024 nan 8.370 nan 0.000 0.476 199 V N 4.350 123.987 119.914 -0.462 0.000 2.465 199 V HA 0.160 4.279 4.120 -0.002 0.000 0.279 199 V C 0.164 175.893 176.094 -0.608 0.000 1.045 199 V CA -0.430 61.521 62.300 -0.581 0.000 0.938 199 V CB 1.078 32.355 31.823 -0.911 0.000 0.986 199 V HN 0.500 nan 8.190 nan 0.000 0.467 200 H N 4.944 123.846 119.070 -0.280 0.000 2.887 200 H HA 0.353 4.908 4.556 -0.002 0.000 0.300 200 H C -1.326 174.001 175.328 -0.002 0.000 1.038 200 H CA -0.426 55.569 56.048 -0.087 0.000 1.352 200 H CB 1.156 30.831 29.762 -0.144 0.000 1.473 200 H HN 0.471 nan 8.280 nan 0.000 0.503 201 F N 2.094 121.991 119.950 -0.089 0.000 2.300 201 F HA 0.332 4.859 4.527 0.000 0.000 0.364 201 F C 1.374 177.190 175.800 0.026 0.000 1.090 201 F CA 0.157 58.016 58.000 -0.235 0.000 1.200 201 F CB 0.736 39.419 39.000 -0.528 0.000 1.493 201 F HN 0.910 nan 8.300 nan 0.000 0.518 202 G N 2.927 111.870 108.800 0.238 0.000 2.565 202 G HA2 -0.415 3.544 3.960 -0.002 0.000 0.295 202 G HA3 -0.415 3.544 3.960 -0.002 0.000 0.295 202 G C 1.015 176.025 174.900 0.183 0.000 1.165 202 G CA 0.432 45.692 45.100 0.266 0.000 0.977 202 G HN 0.440 nan 8.290 nan 0.000 0.546 203 K N 1.316 121.810 120.400 0.156 0.000 2.404 203 K HA 0.342 4.661 4.320 -0.002 0.000 0.194 203 K C 1.284 177.940 176.600 0.092 0.000 1.023 203 K CA 0.530 56.881 56.287 0.108 0.000 1.094 203 K CB 0.127 32.669 32.500 0.069 0.000 0.841 203 K HN 0.540 nan 8.250 nan 0.000 0.523 204 Q N -0.113 119.733 119.800 0.076 0.000 2.293 204 Q HA 0.250 4.589 4.340 -0.002 0.000 0.251 204 Q C -0.830 175.211 176.000 0.069 0.000 0.930 204 Q CA 0.177 55.959 55.803 -0.034 0.000 0.893 204 Q CB 1.606 30.131 28.738 -0.357 0.000 1.215 204 Q HN -0.026 nan 8.270 nan 0.000 0.425 205 T N 2.635 117.234 114.554 0.076 0.000 2.952 205 T HA 0.478 4.827 4.350 -0.002 0.000 0.305 205 T C -0.814 173.919 174.700 0.054 0.000 1.064 205 T CA -0.627 61.469 62.100 -0.006 0.000 1.008 205 T CB 0.897 69.720 68.868 -0.075 0.000 1.078 205 T HN 0.440 nan 8.240 nan 0.000 0.459 206 M N 3.730 123.284 119.600 -0.077 0.000 2.031 206 M HA 0.248 4.727 4.480 -0.002 0.000 0.273 206 M C -0.225 175.968 176.300 -0.179 0.000 0.904 206 M CA -0.557 54.699 55.300 -0.072 0.000 0.963 206 M CB 1.624 34.188 32.600 -0.060 0.000 1.707 206 M HN 0.735 nan 8.290 nan 0.000 0.427 207 E N 1.677 121.801 120.200 -0.125 0.000 2.318 207 E HA 0.351 4.700 4.350 -0.002 0.000 0.265 207 E C 0.026 176.584 176.600 -0.070 0.000 1.069 207 E CA -0.659 55.672 56.400 -0.114 0.000 0.893 207 E CB 1.114 30.774 29.700 -0.067 0.000 1.076 207 E HN 0.387 nan 8.360 nan 0.000 0.414 208 K N -0.637 119.728 120.400 -0.058 0.000 3.129 208 K HA -0.212 4.107 4.320 -0.002 0.000 0.273 208 K C -0.992 175.586 176.600 -0.038 0.000 1.123 208 K CA 0.836 57.101 56.287 -0.036 0.000 0.800 208 K CB -1.891 30.594 32.500 -0.025 0.000 1.238 208 K HN 0.712 nan 8.250 nan 0.000 0.492 209 A N 0.794 123.577 122.820 -0.061 0.000 2.388 209 A HA 0.455 4.774 4.320 -0.002 0.000 0.257 209 A C 0.118 177.699 177.584 -0.006 0.000 1.095 209 A CA 0.132 52.154 52.037 -0.025 0.000 0.791 209 A CB 0.437 19.378 19.000 -0.099 0.000 1.029 209 A HN 0.458 nan 8.150 nan 0.000 0.489 210 N N 1.321 120.043 118.700 0.036 0.000 2.411 210 N HA 0.396 5.135 4.740 -0.002 0.000 0.259 210 N C -1.092 174.440 175.510 0.038 0.000 1.103 210 N CA 0.087 53.146 53.050 0.015 0.000 0.954 210 N CB 0.650 39.131 38.487 -0.011 0.000 1.085 210 N HN 0.281 nan 8.380 nan 0.000 0.485 211 V N 5.158 125.066 119.914 -0.009 0.000 2.409 211 V HA 0.422 4.541 4.120 -0.002 0.000 0.291 211 V C 0.267 176.334 176.094 -0.045 0.000 1.020 211 V CA -0.767 61.506 62.300 -0.045 0.000 0.848 211 V CB 1.172 32.897 31.823 -0.163 0.000 0.990 211 V HN 0.547 nan 8.190 nan 0.000 0.430 212 I N 4.629 125.168 120.570 -0.053 0.000 2.331 212 I HA 0.340 4.509 4.170 -0.002 0.000 0.292 212 I C -0.246 175.878 176.117 0.012 0.000 0.998 212 I CA -0.672 60.625 61.300 -0.005 0.000 1.267 212 I CB 1.839 39.769 38.000 -0.117 0.000 1.386 212 I HN 0.296 nan 8.210 nan 0.000 0.476 213 V N 5.440 125.434 119.914 0.133 0.000 2.368 213 V HA 0.193 4.313 4.120 -0.002 0.000 0.266 213 V C -0.353 175.848 176.094 0.178 0.000 1.045 213 V CA -0.104 62.275 62.300 0.131 0.000 0.899 213 V CB 1.025 32.985 31.823 0.228 0.000 1.006 213 V HN 0.617 nan 8.190 nan 0.000 0.470 214 D N 3.002 123.447 120.400 0.075 0.000 2.505 214 D HA 0.264 4.903 4.640 -0.002 0.000 0.250 214 D C 1.105 177.381 176.300 -0.041 0.000 1.164 214 D CA -0.104 53.919 54.000 0.039 0.000 0.870 214 D CB 2.089 42.926 40.800 0.063 0.000 1.160 214 D HN 0.460 nan 8.370 nan 0.000 0.549 215 S N 1.547 117.131 115.700 -0.194 0.000 2.423 215 S HA -0.027 4.442 4.470 -0.002 0.000 0.231 215 S C 1.810 176.325 174.600 -0.141 0.000 1.014 215 S CA 0.675 58.721 58.200 -0.256 0.000 0.965 215 S CB -0.043 62.645 63.200 -0.854 0.000 0.785 215 S HN 0.423 nan 8.310 nan 0.000 0.495 216 G N 0.565 109.291 108.800 -0.124 0.000 3.124 216 G HA2 0.316 4.275 3.960 -0.002 0.000 0.212 216 G HA3 0.316 4.275 3.960 -0.002 0.000 0.212 216 G C -0.062 174.775 174.900 -0.105 0.000 1.181 216 G CA -0.063 44.951 45.100 -0.144 0.000 0.803 216 G HN 0.463 nan 8.290 nan 0.000 0.529 217 T N 0.109 114.631 114.554 -0.053 0.000 2.809 217 T HA 0.337 4.686 4.350 -0.002 0.000 0.284 217 T C 1.338 176.044 174.700 0.010 0.000 0.992 217 T CA -0.091 62.004 62.100 -0.009 0.000 0.957 217 T CB 1.593 70.476 68.868 0.025 0.000 0.942 217 T HN 0.147 nan 8.240 nan 0.000 0.439 218 T N -0.036 114.526 114.554 0.014 0.000 3.160 218 T HA 0.147 4.496 4.350 -0.002 0.000 0.257 218 T C 0.877 175.641 174.700 0.106 0.000 1.147 218 T CA 0.183 62.314 62.100 0.051 0.000 1.064 218 T CB 0.029 68.921 68.868 0.039 0.000 0.949 218 T HN 0.534 nan 8.240 nan 0.000 0.526 219 T N -0.004 114.615 114.554 0.108 0.000 2.669 219 T HA 0.668 5.017 4.350 -0.002 0.000 0.283 219 T C -1.656 173.121 174.700 0.128 0.000 1.019 219 T CA -1.017 61.165 62.100 0.138 0.000 1.039 219 T CB 1.366 70.322 68.868 0.147 0.000 1.374 219 T HN 0.223 nan 8.240 nan 0.000 0.523 220 I N 2.733 123.390 120.570 0.145 0.000 2.382 220 I HA 0.375 4.544 4.170 -0.002 0.000 0.286 220 I C 0.264 176.458 176.117 0.127 0.000 1.002 220 I CA -0.712 60.671 61.300 0.138 0.000 1.135 220 I CB 1.919 40.027 38.000 0.181 0.000 1.288 220 I HN 0.756 nan 8.210 nan 0.000 0.448 221 T N 3.129 117.729 114.554 0.076 0.000 2.925 221 T HA 0.909 5.258 4.350 -0.002 0.000 0.285 221 T C -0.420 174.230 174.700 -0.084 0.000 1.021 221 T CA -0.598 61.503 62.100 0.002 0.000 1.042 221 T CB 2.297 71.141 68.868 -0.039 0.000 1.037 221 T HN 0.692 nan 8.240 nan 0.000 0.481 222 A N 2.453 125.122 122.820 -0.253 0.000 2.593 222 A HA 0.858 5.177 4.320 -0.002 0.000 0.290 222 A C -3.181 174.052 177.584 -0.585 0.000 1.126 222 A CA -2.038 49.600 52.037 -0.665 0.000 0.695 222 A CB 0.863 19.540 19.000 -0.538 0.000 1.290 222 A HN 0.652 nan 8.150 nan 0.000 0.414 223 P HA 0.203 nan 4.420 nan 0.000 0.268 223 P C 0.763 177.934 177.300 -0.215 0.000 1.204 223 P CA 0.265 63.109 63.100 -0.425 0.000 0.768 223 P CB 0.931 32.363 31.700 -0.447 0.000 0.842 224 S N 2.228 117.848 115.700 -0.134 0.000 2.434 224 S HA -0.307 4.162 4.470 -0.002 0.000 0.240 224 S C 1.687 176.267 174.600 -0.033 0.000 1.052 224 S CA 1.825 59.989 58.200 -0.061 0.000 1.198 224 S CB -0.937 62.247 63.200 -0.026 0.000 1.124 224 S HN 0.661 nan 8.310 nan 0.000 0.426 225 E N -0.200 119.988 120.200 -0.019 0.000 2.086 225 E HA -0.240 4.109 4.350 -0.002 0.000 0.200 225 E C 1.901 178.502 176.600 0.001 0.000 1.012 225 E CA 1.506 57.904 56.400 -0.004 0.000 0.812 225 E CB -0.234 29.465 29.700 -0.002 0.000 0.743 225 E HN 0.497 nan 8.360 nan 0.000 0.453 226 F N 0.823 120.678 119.950 -0.158 0.000 2.069 226 F HA -0.228 4.298 4.527 -0.002 0.000 0.298 226 F C 2.079 177.754 175.800 -0.210 0.000 1.113 226 F CA 1.453 59.344 58.000 -0.182 0.000 1.214 226 F CB -0.506 38.345 39.000 -0.249 0.000 0.978 226 F HN 0.120 nan 8.300 nan 0.000 0.474 227 L N 1.206 122.453 121.223 0.040 0.000 2.046 227 L HA -0.214 4.125 4.340 -0.002 0.000 0.208 227 L C 2.089 178.759 176.870 -0.333 0.000 1.077 227 L CA 1.832 56.534 54.840 -0.230 0.000 0.747 227 L CB -1.257 40.596 42.059 -0.344 0.000 0.896 227 L HN 0.155 nan 8.230 nan 0.000 0.432 228 N N -0.323 118.302 118.700 -0.125 0.000 2.244 228 N HA -0.206 4.533 4.740 -0.002 0.000 0.183 228 N C 1.823 177.354 175.510 0.034 0.000 1.016 228 N CA 1.024 54.095 53.050 0.034 0.000 0.866 228 N CB -0.096 38.439 38.487 0.079 0.000 0.980 228 N HN 0.291 nan 8.380 nan 0.000 0.430 229 K N 0.876 121.249 120.400 -0.045 0.000 1.985 229 K HA -0.097 4.222 4.320 -0.002 0.000 0.210 229 K C 1.884 178.468 176.600 -0.026 0.000 1.047 229 K CA 0.877 57.128 56.287 -0.059 0.000 0.932 229 K CB -0.682 31.727 32.500 -0.151 0.000 0.716 229 K HN 0.007 nan 8.250 nan 0.000 0.439 230 F N 0.595 120.391 119.950 -0.256 0.000 2.043 230 F HA -0.260 4.266 4.527 -0.003 0.000 0.297 230 F C 1.763 177.603 175.800 0.068 0.000 1.118 230 F CA 1.840 59.743 58.000 -0.161 0.000 1.202 230 F CB -0.735 38.125 39.000 -0.233 0.000 0.965 230 F HN 0.106 nan 8.300 nan 0.000 0.482 231 F N 0.003 119.911 119.950 -0.069 0.000 2.126 231 F HA -0.253 4.273 4.527 -0.002 0.000 0.299 231 F C 2.635 178.364 175.800 -0.119 0.000 1.096 231 F CA 0.535 58.453 58.000 -0.137 0.000 1.255 231 F CB -0.931 38.080 39.000 0.019 0.000 0.997 231 F HN 0.161 nan 8.300 nan 0.000 0.479 232 A N 0.799 123.701 122.820 0.138 0.000 1.865 232 A HA -0.239 4.080 4.320 -0.002 0.000 0.217 232 A C 1.897 179.481 177.584 -0.001 0.000 1.191 232 A CA 1.981 54.053 52.037 0.059 0.000 0.623 232 A CB -0.943 18.085 19.000 0.046 0.000 0.826 232 A HN 0.371 nan 8.150 nan 0.000 0.444 233 N N -0.083 118.596 118.700 -0.036 0.000 2.272 233 N HA -0.090 4.649 4.740 -0.002 0.000 0.185 233 N C 1.149 176.610 175.510 -0.082 0.000 1.014 233 N CA 1.229 54.245 53.050 -0.056 0.000 0.870 233 N CB -0.259 38.191 38.487 -0.063 0.000 0.975 233 N HN 0.535 nan 8.380 nan 0.000 0.433 234 L N -0.074 121.072 121.223 -0.129 0.000 2.769 234 L HA 0.206 4.545 4.340 -0.002 0.000 0.240 234 L C -0.307 176.519 176.870 -0.073 0.000 1.163 234 L CA -0.103 54.659 54.840 -0.130 0.000 0.962 234 L CB -0.410 41.492 42.059 -0.262 0.000 1.258 234 L HN 0.065 nan 8.230 nan 0.000 0.513 235 N N -0.139 118.534 118.700 -0.046 0.000 2.738 235 N HA -0.146 4.593 4.740 -0.002 0.000 0.249 235 N C -0.572 174.907 175.510 -0.052 0.000 1.047 235 N CA -0.176 52.853 53.050 -0.034 0.000 0.707 235 N CB -0.835 37.636 38.487 -0.028 0.000 0.937 235 N HN 0.031 nan 8.380 nan 0.000 0.545 236 V N 2.077 121.946 119.914 -0.075 0.000 2.370 236 V HA 0.506 4.625 4.120 -0.002 0.000 0.283 236 V C 0.496 176.510 176.094 -0.134 0.000 1.023 236 V CA -0.782 61.418 62.300 -0.166 0.000 0.857 236 V CB 1.430 33.026 31.823 -0.379 0.000 0.985 236 V HN 0.203 nan 8.190 nan 0.000 0.443 237 I N 2.720 123.228 120.570 -0.103 0.000 2.493 237 I HA 0.596 4.765 4.170 -0.002 0.000 0.298 237 I C -0.339 175.720 176.117 -0.098 0.000 0.998 237 I CA -1.013 60.252 61.300 -0.058 0.000 1.137 237 I CB 1.528 39.502 38.000 -0.043 0.000 1.310 237 I HN 0.616 nan 8.210 nan 0.000 0.445 238 K N 4.401 124.740 120.400 -0.101 0.000 2.270 238 K HA 0.408 4.727 4.320 -0.002 0.000 0.276 238 K C -0.932 175.517 176.600 -0.252 0.000 1.023 238 K CA -0.499 55.566 56.287 -0.369 0.000 0.955 238 K CB 1.165 33.480 32.500 -0.308 0.000 0.975 238 K HN 0.609 nan 8.250 nan 0.000 0.471 239 V N 6.067 125.827 119.914 -0.255 0.000 2.614 239 V HA 0.137 4.256 4.120 -0.002 0.000 0.291 239 V C -2.125 173.884 176.094 -0.143 0.000 1.049 239 V CA -1.790 60.455 62.300 -0.093 0.000 1.038 239 V CB 0.968 32.826 31.823 0.057 0.000 0.980 239 V HN 0.831 nan 8.190 nan 0.000 0.481 240 P HA 0.096 nan 4.420 nan 0.000 0.260 240 P C -0.003 177.190 177.300 -0.178 0.000 1.185 240 P CA 0.472 63.374 63.100 -0.329 0.000 0.763 240 P CB -0.109 31.447 31.700 -0.240 0.000 0.776 241 F N -0.421 119.517 119.950 -0.020 0.000 2.705 241 F HA -0.263 4.263 4.527 -0.002 0.000 0.413 241 F C 0.353 176.149 175.800 -0.007 0.000 0.588 241 F CA 0.732 58.727 58.000 -0.009 0.000 1.187 241 F CB -1.806 37.189 39.000 -0.008 0.000 1.737 241 F HN 0.224 nan 8.300 nan 0.000 0.285 242 L N -0.270 121.007 121.223 0.090 0.000 2.333 242 L HA 0.506 4.845 4.340 -0.002 0.000 0.263 242 L C -2.148 174.747 176.870 0.041 0.000 1.014 242 L CA -1.961 52.925 54.840 0.076 0.000 0.820 242 L CB 1.876 43.968 42.059 0.054 0.000 1.352 242 L HN -0.470 nan 8.230 nan 0.000 0.421 243 P HA 0.125 nan 4.420 nan 0.000 0.231 243 P C -1.180 176.297 177.300 0.295 0.000 1.756 243 P CA 0.471 63.691 63.100 0.201 0.000 0.990 243 P CB -0.489 31.352 31.700 0.234 0.000 1.973 244 F N 1.642 121.485 119.950 -0.177 0.000 2.569 244 F HA 0.494 5.019 4.527 -0.002 0.000 0.312 244 F C -1.144 174.411 175.800 -0.408 0.000 1.109 244 F CA -1.036 56.903 58.000 -0.103 0.000 0.919 244 F CB 1.480 40.439 39.000 -0.069 0.000 1.211 244 F HN -0.061 nan 8.300 nan 0.000 0.446 245 Y N 4.698 124.827 120.300 -0.284 0.000 2.373 245 Y HA 0.636 5.185 4.550 -0.002 0.000 0.336 245 Y C -0.388 175.264 175.900 -0.413 0.000 0.979 245 Y CA -1.196 56.705 58.100 -0.332 0.000 1.080 245 Y CB 1.762 39.914 38.460 -0.513 0.000 1.190 245 Y HN 0.515 nan 8.280 nan 0.000 0.446 246 V N -0.586 119.223 119.914 -0.174 0.000 3.155 246 V HA 1.017 5.136 4.120 -0.002 0.000 0.313 246 V C -0.537 175.501 176.094 -0.094 0.000 1.162 246 V CA -0.467 61.752 62.300 -0.136 0.000 1.048 246 V CB 1.996 33.792 31.823 -0.045 0.000 1.092 246 V HN 0.816 nan 8.190 nan 0.000 0.447 247 T N -0.197 114.325 114.554 -0.054 0.000 2.648 247 T HA 0.426 4.775 4.350 -0.002 0.000 0.300 247 T C -0.577 174.113 174.700 -0.016 0.000 1.751 247 T CA 0.194 62.272 62.100 -0.037 0.000 0.959 247 T CB 0.967 69.810 68.868 -0.042 0.000 1.888 247 T HN 1.864 nan 8.240 nan 0.000 0.480 248 T N 0.459 115.006 114.554 -0.011 0.000 2.919 248 T HA 0.272 4.621 4.350 -0.002 0.000 0.302 248 T C 1.693 176.389 174.700 -0.005 0.000 1.031 248 T CA -0.203 61.894 62.100 -0.005 0.000 1.127 248 T CB 0.145 69.010 68.868 -0.005 0.000 0.952 248 T HN 0.694 nan 8.240 nan 0.000 0.540 249 c N 2.358 120.956 118.600 -0.005 0.000 2.432 249 c HA -0.014 4.555 4.570 -0.002 0.000 0.280 249 c C 2.129 176.210 174.090 -0.016 0.000 1.353 249 c CA 0.893 57.216 56.329 -0.011 0.000 1.766 249 c CB -1.451 41.053 42.510 -0.010 0.000 1.924 249 c HN 1.084 nan 8.230 nan 0.000 0.509 250 D N -0.044 120.350 120.400 -0.011 0.000 2.328 250 D HA -0.041 4.598 4.640 -0.002 0.000 0.226 250 D C 0.534 176.829 176.300 -0.008 0.000 1.066 250 D CA -0.050 53.943 54.000 -0.011 0.000 0.861 250 D CB -0.924 39.871 40.800 -0.008 0.000 0.912 250 D HN 0.248 nan 8.370 nan 0.000 0.521 251 N N 1.839 120.536 118.700 -0.006 0.000 2.418 251 N HA -0.117 4.622 4.740 -0.002 0.000 0.277 251 N C 0.460 175.971 175.510 0.003 0.000 1.317 251 N CA 0.251 53.300 53.050 -0.001 0.000 0.922 251 N CB 0.598 39.087 38.487 0.003 0.000 1.194 251 N HN 0.305 nan 8.380 nan 0.000 0.485 252 K N 2.494 122.896 120.400 0.004 0.000 2.458 252 K HA 0.021 4.340 4.320 -0.002 0.000 0.194 252 K C -0.028 176.583 176.600 0.018 0.000 1.024 252 K CA 0.388 56.680 56.287 0.008 0.000 1.108 252 K CB 0.418 32.921 32.500 0.004 0.000 0.846 252 K HN 0.369 nan 8.250 nan 0.000 0.518 253 E N 0.047 120.258 120.200 0.020 0.000 2.474 253 E HA 0.088 4.437 4.350 -0.002 0.000 0.195 253 E C -0.286 176.346 176.600 0.052 0.000 1.039 253 E CA 0.152 56.568 56.400 0.026 0.000 0.881 253 E CB 0.285 29.990 29.700 0.008 0.000 0.970 253 E HN 0.157 nan 8.360 nan 0.000 0.486 254 M N 2.215 121.858 119.600 0.072 0.000 2.251 254 M HA 0.195 4.674 4.480 -0.002 0.000 0.346 254 M C -2.148 174.270 176.300 0.197 0.000 1.499 254 M CA -2.271 53.123 55.300 0.157 0.000 1.128 254 M CB -0.462 32.232 32.600 0.157 0.000 1.809 254 M HN -0.177 nan 8.290 nan 0.000 0.464 255 P HA 0.160 nan 4.420 nan 0.000 0.272 255 P C -0.444 177.010 177.300 0.257 0.000 1.240 255 P CA -0.193 63.050 63.100 0.237 0.000 0.791 255 P CB 0.483 32.348 31.700 0.275 0.000 0.978 256 T N 2.081 116.733 114.554 0.162 0.000 2.753 256 T HA 0.337 4.686 4.350 -0.002 0.000 0.297 256 T C 0.278 175.028 174.700 0.084 0.000 0.981 256 T CA -0.456 61.742 62.100 0.163 0.000 0.956 256 T CB -0.360 68.575 68.868 0.112 0.000 0.936 256 T HN 0.159 nan 8.240 nan 0.000 0.463 257 L N 3.450 124.705 121.223 0.054 0.000 2.499 257 L HA 0.246 4.585 4.340 -0.002 0.000 0.281 257 L C 0.771 177.528 176.870 -0.189 0.000 1.234 257 L CA 0.292 55.000 54.840 -0.220 0.000 0.839 257 L CB 0.128 41.984 42.059 -0.338 0.000 1.104 257 L HN 0.568 nan 8.230 nan 0.000 0.500 258 E N 1.809 121.746 120.200 -0.437 0.000 2.275 258 E HA 0.467 4.816 4.350 -0.002 0.000 0.270 258 E C -1.646 174.579 176.600 -0.625 0.000 0.882 258 E CA -0.499 55.711 56.400 -0.315 0.000 0.758 258 E CB 2.109 31.727 29.700 -0.137 0.000 1.195 258 E HN 0.240 nan 8.360 nan 0.000 0.419 259 F N 2.130 122.123 119.950 0.071 0.000 2.445 259 F HA 0.385 4.911 4.527 -0.003 0.000 0.348 259 F C 0.071 175.885 175.800 0.023 0.000 1.125 259 F CA -0.826 57.183 58.000 0.015 0.000 0.983 259 F CB 1.294 40.267 39.000 -0.046 0.000 1.198 259 F HN 0.015 nan 8.300 nan 0.000 0.436 260 K N 2.276 122.743 120.400 0.112 0.000 2.206 260 K HA 0.627 4.946 4.320 -0.002 0.000 0.264 260 K C -0.159 176.469 176.600 0.047 0.000 0.967 260 K CA -0.667 55.646 56.287 0.044 0.000 0.844 260 K CB 1.992 34.514 32.500 0.037 0.000 1.099 260 K HN 0.664 nan 8.250 nan 0.000 0.441 261 S N 0.759 116.476 115.700 0.029 0.000 2.767 261 S HA 0.450 4.919 4.470 -0.002 0.000 0.300 261 S C 1.189 175.800 174.600 0.018 0.000 1.123 261 S CA -0.469 57.759 58.200 0.046 0.000 0.992 261 S CB 1.504 64.761 63.200 0.096 0.000 1.138 261 S HN 0.601 nan 8.310 nan 0.000 0.550 262 A N 0.876 123.711 122.820 0.026 0.000 1.978 262 A HA -0.110 4.209 4.320 -0.002 0.000 0.220 262 A C 1.729 179.317 177.584 0.007 0.000 1.170 262 A CA 1.844 53.891 52.037 0.016 0.000 0.636 262 A CB -1.254 17.760 19.000 0.022 0.000 0.810 262 A HN 0.916 nan 8.150 nan 0.000 0.448 263 N N -1.602 117.104 118.700 0.011 0.000 2.463 263 N HA 0.059 4.798 4.740 -0.002 0.000 0.183 263 N C -0.095 175.390 175.510 -0.043 0.000 1.064 263 N CA -0.049 53.001 53.050 -0.000 0.000 0.879 263 N CB 0.251 38.756 38.487 0.029 0.000 1.148 263 N HN 0.372 nan 8.380 nan 0.000 0.451 264 N N 0.051 118.700 118.700 -0.084 0.000 2.653 264 N HA 0.410 5.149 4.740 -0.002 0.000 0.294 264 N C -1.056 174.229 175.510 -0.374 0.000 1.305 264 N CA -0.003 52.899 53.050 -0.247 0.000 0.827 264 N CB 1.757 40.045 38.487 -0.332 0.000 1.415 264 N HN -0.219 nan 8.380 nan 0.000 0.546 265 T N 0.777 114.960 114.554 -0.619 0.000 3.032 265 T HA 0.445 4.794 4.350 -0.002 0.000 0.312 265 T C -1.524 172.746 174.700 -0.716 0.000 1.078 265 T CA -0.442 61.360 62.100 -0.497 0.000 1.028 265 T CB 0.635 69.369 68.868 -0.223 0.000 1.091 265 T HN 0.258 nan 8.240 nan 0.000 0.457 266 Y N 1.655 121.939 120.300 -0.026 0.000 2.376 266 Y HA 0.649 5.198 4.550 -0.002 0.000 0.340 266 Y C 0.872 176.909 175.900 0.228 0.000 0.965 266 Y CA -0.938 57.130 58.100 -0.053 0.000 1.078 266 Y CB 1.953 40.195 38.460 -0.363 0.000 1.193 266 Y HN 0.721 nan 8.280 nan 0.000 0.452 267 T N 0.277 115.097 114.554 0.443 0.000 2.916 267 T HA 0.786 5.135 4.350 -0.002 0.000 0.292 267 T C -1.609 173.321 174.700 0.383 0.000 1.064 267 T CA -0.890 61.425 62.100 0.358 0.000 1.011 267 T CB 2.015 70.996 68.868 0.188 0.000 1.152 267 T HN 0.412 nan 8.240 nan 0.000 0.510 268 L N 2.322 123.741 121.223 0.326 0.000 2.555 268 L HA 0.391 4.730 4.340 -0.002 0.000 0.264 268 L C -0.431 176.656 176.870 0.362 0.000 0.972 268 L CA -0.459 54.565 54.840 0.306 0.000 0.876 268 L CB 1.565 43.900 42.059 0.460 0.000 1.216 268 L HN 0.837 nan 8.230 nan 0.000 0.415 269 E N 4.433 124.830 120.200 0.329 0.000 2.374 269 E HA 0.276 4.625 4.350 -0.002 0.000 0.260 269 E C -2.254 174.368 176.600 0.038 0.000 1.101 269 E CA -1.812 54.727 56.400 0.231 0.000 0.907 269 E CB -0.033 29.784 29.700 0.196 0.000 1.014 269 E HN 0.324 nan 8.360 nan 0.000 0.427 270 P HA -0.292 nan 4.420 nan 0.000 0.217 270 P C 1.380 178.317 177.300 -0.605 0.000 1.158 270 P CA 2.574 65.195 63.100 -0.797 0.000 0.887 270 P CB 0.021 31.519 31.700 -0.337 0.000 0.792 271 E N -1.308 118.709 120.200 -0.306 0.000 2.171 271 E HA -0.258 4.091 4.350 -0.002 0.000 0.197 271 E C 1.340 177.753 176.600 -0.312 0.000 0.997 271 E CA 1.415 57.633 56.400 -0.302 0.000 0.810 271 E CB -1.281 28.213 29.700 -0.344 0.000 0.738 271 E HN 0.345 nan 8.360 nan 0.000 0.467 272 Y N -0.134 120.104 120.300 -0.104 0.000 2.561 272 Y HA -0.045 4.505 4.550 0.001 0.000 0.291 272 Y C 0.991 176.969 175.900 0.130 0.000 1.141 272 Y CA 0.834 58.949 58.100 0.024 0.000 1.303 272 Y CB 0.125 38.632 38.460 0.078 0.000 1.015 272 Y HN 0.332 nan 8.280 nan 0.000 0.547 273 Y N -2.918 117.503 120.300 0.203 0.000 2.719 273 Y HA 0.615 5.165 4.550 0.001 0.000 0.251 273 Y C -0.652 175.323 175.900 0.125 0.000 1.159 273 Y CA -1.472 56.734 58.100 0.176 0.000 1.166 273 Y CB -0.540 38.038 38.460 0.197 0.000 1.219 273 Y HN -0.182 nan 8.280 nan 0.000 0.551 274 M N 1.724 121.344 119.600 0.033 0.000 2.393 274 M HA 0.441 4.920 4.480 -0.002 0.000 0.299 274 M C -1.654 174.651 176.300 0.008 0.000 1.103 274 M CA -0.524 54.788 55.300 0.020 0.000 0.910 274 M CB 2.296 34.848 32.600 -0.080 0.000 1.659 274 M HN 0.162 nan 8.290 nan 0.000 0.445 275 N N 2.317 121.033 118.700 0.027 0.000 2.260 275 N HA 0.550 5.289 4.740 -0.002 0.000 0.293 275 N C -2.910 172.625 175.510 0.040 0.000 1.058 275 N CA -1.362 51.709 53.050 0.035 0.000 0.824 275 N CB 1.874 40.400 38.487 0.065 0.000 1.551 275 N HN 0.209 nan 8.380 nan 0.000 0.475 276 P HA 0.126 nan 4.420 nan 0.000 0.267 276 P C 0.620 177.971 177.300 0.085 0.000 1.209 276 P CA -0.299 62.831 63.100 0.049 0.000 0.763 276 P CB 0.551 32.274 31.700 0.037 0.000 0.816 277 I N 2.907 123.541 120.570 0.106 0.000 2.226 277 I HA -0.117 4.052 4.170 -0.002 0.000 0.245 277 I C 1.106 177.288 176.117 0.107 0.000 1.100 277 I CA 1.644 63.039 61.300 0.159 0.000 1.374 277 I CB -0.869 37.243 38.000 0.186 0.000 1.057 277 I HN 0.312 nan 8.210 nan 0.000 0.413 278 L N -0.014 121.255 121.223 0.076 0.000 2.354 278 L HA 0.289 4.628 4.340 -0.002 0.000 0.269 278 L C 1.406 178.304 176.870 0.046 0.000 1.005 278 L CA -0.593 54.281 54.840 0.055 0.000 0.819 278 L CB 2.102 44.188 42.059 0.045 0.000 1.311 278 L HN -0.082 nan 8.230 nan 0.000 0.423 279 E N 1.244 121.469 120.200 0.042 0.000 2.046 279 E HA -0.099 4.250 4.350 -0.002 0.000 0.190 279 E C 1.917 178.534 176.600 0.028 0.000 0.982 279 E CA 0.938 57.360 56.400 0.037 0.000 0.800 279 E CB 0.094 29.817 29.700 0.037 0.000 0.756 279 E HN 0.532 nan 8.360 nan 0.000 0.449 280 V N 1.498 121.427 119.914 0.026 0.000 2.220 280 V HA -0.192 3.927 4.120 -0.002 0.000 0.246 280 V C 1.148 177.253 176.094 0.019 0.000 1.049 280 V CA 1.733 64.045 62.300 0.020 0.000 1.003 280 V CB -0.327 31.507 31.823 0.019 0.000 0.634 280 V HN 0.161 nan 8.190 nan 0.000 0.444 281 D N -0.219 120.194 120.400 0.021 0.000 2.303 281 D HA 0.267 4.906 4.640 -0.002 0.000 0.236 281 D C -1.108 175.206 176.300 0.022 0.000 1.068 281 D CA -0.553 53.459 54.000 0.019 0.000 0.830 281 D CB 1.302 42.112 40.800 0.018 0.000 1.109 281 D HN 0.218 nan 8.370 nan 0.000 0.496 282 D N 2.634 123.044 120.400 0.018 0.000 3.179 282 D HA 0.168 4.807 4.640 -0.002 0.000 0.267 282 D C 0.821 177.129 176.300 0.014 0.000 1.348 282 D CA -0.046 53.965 54.000 0.018 0.000 0.897 282 D CB 0.802 41.609 40.800 0.012 0.000 1.062 282 D HN 0.253 nan 8.370 nan 0.000 0.494 283 T N -0.488 114.075 114.554 0.016 0.000 2.939 283 T HA 0.146 4.495 4.350 -0.002 0.000 0.254 283 T C 0.896 175.605 174.700 0.014 0.000 1.041 283 T CA 0.427 62.535 62.100 0.013 0.000 1.142 283 T CB 0.322 69.198 68.868 0.013 0.000 0.874 283 T HN 0.147 nan 8.240 nan 0.000 0.452 284 L N 0.925 122.162 121.223 0.024 0.000 2.309 284 L HA 0.488 4.827 4.340 -0.002 0.000 0.282 284 L C -0.716 176.172 176.870 0.030 0.000 1.036 284 L CA -0.842 54.014 54.840 0.027 0.000 0.806 284 L CB 1.473 43.557 42.059 0.043 0.000 1.220 284 L HN 0.209 nan 8.230 nan 0.000 0.429 285 c N 3.297 121.904 118.600 0.011 0.000 2.614 285 c HA 0.559 5.128 4.570 -0.002 0.000 0.320 285 c C 0.190 174.250 174.090 -0.049 0.000 1.200 285 c CA -0.799 55.530 56.329 0.000 0.000 1.700 285 c CB 2.026 44.534 42.510 -0.004 0.000 2.275 285 c HN 0.787 nan 8.230 nan 0.000 0.492 286 M N 3.634 123.184 119.600 -0.084 0.000 2.264 286 M HA 0.530 5.009 4.480 -0.002 0.000 0.352 286 M C -1.197 175.049 176.300 -0.089 0.000 1.173 286 M CA -0.095 55.044 55.300 -0.269 0.000 1.075 286 M CB 0.669 33.021 32.600 -0.414 0.000 1.621 286 M HN 0.476 nan 8.290 nan 0.000 0.457 287 I N 4.545 125.076 120.570 -0.064 0.000 2.331 287 I HA 0.156 4.325 4.170 -0.002 0.000 0.292 287 I C 0.869 177.095 176.117 0.181 0.000 0.998 287 I CA -0.198 61.203 61.300 0.168 0.000 1.267 287 I CB 1.302 39.428 38.000 0.210 0.000 1.386 287 I HN 0.717 nan 8.210 nan 0.000 0.476 288 T N 4.641 119.352 114.554 0.262 0.000 4.309 288 T HA 0.496 4.845 4.350 -0.002 0.000 0.242 288 T C 0.076 174.916 174.700 0.233 0.000 1.142 288 T CA -0.350 61.888 62.100 0.230 0.000 1.042 288 T CB -0.545 68.471 68.868 0.245 0.000 1.366 288 T HN 0.467 nan 8.240 nan 0.000 0.942 289 M N 1.928 121.679 119.600 0.252 0.000 2.572 289 M HA 0.667 5.146 4.480 -0.002 0.000 0.299 289 M C -1.537 174.878 176.300 0.191 0.000 1.205 289 M CA -1.190 54.246 55.300 0.227 0.000 0.876 289 M CB 2.763 35.536 32.600 0.289 0.000 1.728 289 M HN 0.270 nan 8.290 nan 0.000 0.458 290 L N 3.234 124.528 121.223 0.118 0.000 2.470 290 L HA 0.664 5.003 4.340 -0.002 0.000 0.268 290 L C -2.753 174.130 176.870 0.022 0.000 0.964 290 L CA -1.393 53.519 54.840 0.120 0.000 0.839 290 L CB 2.484 44.635 42.059 0.153 0.000 1.276 290 L HN 0.290 nan 8.230 nan 0.000 0.403 291 P HA 0.349 nan 4.420 nan 0.000 0.276 291 P C -1.430 175.863 177.300 -0.013 0.000 1.253 291 P CA -0.108 62.975 63.100 -0.028 0.000 0.766 291 P CB 1.002 32.728 31.700 0.043 0.000 0.845 292 V N 4.199 124.060 119.914 -0.088 0.000 2.610 292 V HA 0.198 4.317 4.120 -0.002 0.000 0.298 292 V C -0.685 175.322 176.094 -0.145 0.000 1.067 292 V CA -0.571 61.680 62.300 -0.082 0.000 0.894 292 V CB 2.190 33.972 31.823 -0.068 0.000 1.015 292 V HN 0.416 nan 8.190 nan 0.000 0.432 293 D N 5.389 125.724 120.400 -0.108 0.000 2.456 293 D HA 0.410 5.049 4.640 -0.002 0.000 0.219 293 D C 0.893 177.126 176.300 -0.111 0.000 1.126 293 D CA -0.117 53.806 54.000 -0.129 0.000 0.890 293 D CB 2.133 42.879 40.800 -0.090 0.000 1.025 293 D HN 0.408 nan 8.370 nan 0.000 0.511 294 I N 0.963 121.447 120.570 -0.144 0.000 2.494 294 I HA -0.097 4.072 4.170 -0.002 0.000 0.250 294 I C 0.498 176.551 176.117 -0.107 0.000 1.112 294 I CA 0.825 62.054 61.300 -0.118 0.000 1.438 294 I CB 0.214 38.123 38.000 -0.152 0.000 1.111 294 I HN 0.345 nan 8.210 nan 0.000 0.431 295 D N -2.448 117.871 120.400 -0.135 0.000 2.809 295 D HA 0.005 4.644 4.640 -0.002 0.000 0.336 295 D C 0.601 176.813 176.300 -0.147 0.000 1.367 295 D CA 0.057 53.988 54.000 -0.115 0.000 0.815 295 D CB 0.371 41.116 40.800 -0.092 0.000 1.381 295 D HN -0.115 nan 8.370 nan 0.000 0.471 296 S N -0.361 115.268 115.700 -0.118 0.000 2.383 296 S HA -0.198 4.271 4.470 -0.002 0.000 0.229 296 S C 0.896 175.398 174.600 -0.162 0.000 1.030 296 S CA 1.644 59.769 58.200 -0.125 0.000 1.002 296 S CB -0.716 62.437 63.200 -0.079 0.000 0.829 296 S HN 0.505 nan 8.310 nan 0.000 0.467 297 N N 0.240 118.856 118.700 -0.140 0.000 2.197 297 N HA 0.196 4.935 4.740 -0.002 0.000 0.201 297 N C -0.632 174.816 175.510 -0.103 0.000 1.148 297 N CA 0.209 53.200 53.050 -0.098 0.000 0.883 297 N CB 0.509 38.980 38.487 -0.027 0.000 1.012 297 N HN 0.252 nan 8.380 nan 0.000 0.507 298 T N 0.952 115.381 114.554 -0.209 0.000 2.870 298 T HA 0.247 4.596 4.350 -0.002 0.000 0.300 298 T C -0.486 173.987 174.700 -0.377 0.000 0.989 298 T CA 0.414 62.398 62.100 -0.193 0.000 1.139 298 T CB 0.142 68.893 68.868 -0.194 0.000 0.920 298 T HN -0.041 nan 8.240 nan 0.000 0.537 299 F N 1.807 121.624 119.950 -0.222 0.000 2.563 299 F HA 0.613 5.139 4.527 -0.002 0.000 0.316 299 F C 0.122 175.803 175.800 -0.198 0.000 1.076 299 F CA -1.219 56.645 58.000 -0.225 0.000 0.921 299 F CB 1.575 40.436 39.000 -0.232 0.000 1.209 299 F HN 0.323 nan 8.300 nan 0.000 0.462 300 I N 3.849 124.427 120.570 0.014 0.000 2.410 300 I HA 0.290 4.459 4.170 -0.002 0.000 0.286 300 I C -0.988 175.096 176.117 -0.055 0.000 1.009 300 I CA -0.520 60.754 61.300 -0.043 0.000 1.111 300 I CB 1.603 39.576 38.000 -0.045 0.000 1.262 300 I HN 0.341 nan 8.210 nan 0.000 0.443 301 L N 6.511 127.639 121.223 -0.160 0.000 2.312 301 L HA 0.390 4.729 4.340 -0.002 0.000 0.287 301 L C 0.962 177.799 176.870 -0.055 0.000 1.091 301 L CA -0.123 54.562 54.840 -0.257 0.000 0.846 301 L CB 0.556 42.170 42.059 -0.741 0.000 1.219 301 L HN 0.734 nan 8.230 nan 0.000 0.439 302 G N 1.311 110.138 108.800 0.046 0.000 2.574 302 G HA2 0.069 4.028 3.960 -0.002 0.000 0.248 302 G HA3 0.069 4.028 3.960 -0.002 0.000 0.248 302 G C 0.474 175.476 174.900 0.171 0.000 1.422 302 G CA -0.248 44.907 45.100 0.092 0.000 1.051 302 G HN 0.536 nan 8.290 nan 0.000 0.560 303 D N 0.351 120.852 120.400 0.167 0.000 2.149 303 D HA -0.088 4.551 4.640 -0.002 0.000 0.198 303 D C -0.147 176.297 176.300 0.239 0.000 0.990 303 D CA 1.258 55.392 54.000 0.224 0.000 0.839 303 D CB -1.199 39.744 40.800 0.239 0.000 0.948 303 D HN 0.116 nan 8.370 nan 0.000 0.460 304 P HA -0.138 nan 4.420 nan 0.000 0.216 304 P C 1.433 178.911 177.300 0.296 0.000 1.150 304 P CA 0.781 64.046 63.100 0.276 0.000 0.837 304 P CB -0.103 31.773 31.700 0.292 0.000 0.786 305 F N -0.576 119.458 119.950 0.141 0.000 2.187 305 F HA 0.017 4.544 4.527 0.000 0.000 0.295 305 F C 1.996 177.890 175.800 0.158 0.000 1.091 305 F CA 1.254 59.327 58.000 0.121 0.000 1.308 305 F CB -0.559 38.445 39.000 0.007 0.000 1.030 305 F HN -0.274 nan 8.300 nan 0.000 0.487 306 M N -0.293 119.519 119.600 0.353 0.000 2.549 306 M HA -0.084 4.395 4.480 -0.002 0.000 0.260 306 M C 1.986 178.349 176.300 0.105 0.000 1.076 306 M CA 1.011 56.456 55.300 0.243 0.000 1.090 306 M CB -0.335 32.410 32.600 0.242 0.000 1.418 306 M HN 0.090 nan 8.290 nan 0.000 0.486 307 R N 0.349 120.903 120.500 0.090 0.000 2.119 307 R HA -0.073 4.266 4.340 -0.002 0.000 0.222 307 R C 2.240 178.546 176.300 0.010 0.000 1.088 307 R CA 1.001 57.140 56.100 0.066 0.000 0.984 307 R CB 0.005 30.387 30.300 0.137 0.000 0.884 307 R HN 0.327 nan 8.270 nan 0.000 0.447 308 K N -0.287 120.008 120.400 -0.174 0.000 2.067 308 K HA -0.040 4.279 4.320 -0.002 0.000 0.203 308 K C -0.252 176.046 176.600 -0.503 0.000 1.048 308 K CA 0.865 56.847 56.287 -0.509 0.000 0.954 308 K CB 0.183 31.971 32.500 -1.186 0.000 0.737 308 K HN -0.038 nan 8.250 nan 0.000 0.444 309 Y N 0.327 120.452 120.300 -0.292 0.000 2.326 309 Y HA 0.203 4.754 4.550 0.001 0.000 0.337 309 Y C -0.178 175.761 175.900 0.066 0.000 1.023 309 Y CA -1.217 56.818 58.100 -0.108 0.000 1.143 309 Y CB 0.757 39.102 38.460 -0.192 0.000 1.183 309 Y HN -0.019 nan 8.280 nan 0.000 0.485 310 F N 4.049 124.087 119.950 0.148 0.000 2.471 310 F HA 0.383 4.909 4.527 -0.001 0.000 0.353 310 F C 0.299 176.074 175.800 -0.043 0.000 1.113 310 F CA -0.224 57.849 58.000 0.122 0.000 1.262 310 F CB 0.647 39.764 39.000 0.195 0.000 1.146 310 F HN 0.523 nan 8.300 nan 0.000 0.578 311 T N 3.411 117.486 114.554 -0.799 0.000 2.863 311 T HA 0.693 5.042 4.350 -0.002 0.000 0.285 311 T C -1.093 172.907 174.700 -1.165 0.000 1.009 311 T CA -0.888 60.635 62.100 -0.962 0.000 0.989 311 T CB 1.498 69.920 68.868 -0.743 0.000 1.004 311 T HN 0.443 nan 8.240 nan 0.000 0.455 312 V N 3.088 122.263 119.914 -1.232 0.000 2.444 312 V HA 0.518 4.637 4.120 -0.002 0.000 0.294 312 V C -1.142 174.253 176.094 -1.164 0.000 1.022 312 V CA -0.874 60.885 62.300 -0.901 0.000 0.850 312 V CB 0.919 32.442 31.823 -0.501 0.000 0.992 312 V HN 0.907 nan 8.190 nan 0.000 0.426 313 F N 2.902 122.247 119.950 -1.009 0.000 2.347 313 F HA 0.458 4.984 4.527 -0.002 0.000 0.366 313 F C 0.268 175.541 175.800 -0.879 0.000 1.107 313 F CA -0.450 56.677 58.000 -1.455 0.000 1.058 313 F CB 1.234 38.596 39.000 -2.730 0.000 1.236 313 F HN 0.400 nan 8.300 nan 0.000 0.456 314 D N 2.977 123.291 120.400 -0.144 0.000 2.381 314 D HA 0.136 4.775 4.640 -0.002 0.000 0.235 314 D C 0.284 176.811 176.300 0.378 0.000 1.068 314 D CA -0.276 53.803 54.000 0.132 0.000 0.832 314 D CB 0.939 41.809 40.800 0.117 0.000 1.101 314 D HN 0.436 nan 8.370 nan 0.000 0.515 315 Y N 1.795 122.316 120.300 0.367 0.000 2.220 315 Y HA -0.122 4.427 4.550 -0.001 0.000 0.291 315 Y C 1.956 178.056 175.900 0.333 0.000 1.129 315 Y CA 0.755 59.021 58.100 0.277 0.000 1.161 315 Y CB 0.161 38.595 38.460 -0.044 0.000 0.997 315 Y HN 0.381 nan 8.280 nan 0.000 0.522 316 D N 0.087 120.705 120.400 0.364 0.000 2.178 316 D HA -0.129 4.510 4.640 -0.002 0.000 0.201 316 D C 1.493 177.901 176.300 0.179 0.000 0.980 316 D CA 1.375 55.516 54.000 0.234 0.000 0.842 316 D CB -0.182 40.710 40.800 0.153 0.000 0.948 316 D HN 0.362 nan 8.370 nan 0.000 0.472 317 K N 0.300 120.795 120.400 0.158 0.000 2.393 317 K HA 0.075 4.394 4.320 -0.002 0.000 0.193 317 K C -0.148 176.535 176.600 0.138 0.000 1.026 317 K CA -0.037 56.294 56.287 0.073 0.000 1.064 317 K CB 0.484 32.937 32.500 -0.077 0.000 0.833 317 K HN 0.072 nan 8.250 nan 0.000 0.521 318 E N 1.119 121.486 120.200 0.277 0.000 2.228 318 E HA -0.178 4.171 4.350 -0.002 0.000 0.213 318 E C -1.058 175.670 176.600 0.212 0.000 1.282 318 E CA 0.214 56.770 56.400 0.260 0.000 0.707 318 E CB -1.341 28.387 29.700 0.048 0.000 1.150 318 E HN 0.180 nan 8.360 nan 0.000 0.362 319 S N -0.998 114.905 115.700 0.338 0.000 2.596 319 S HA 0.617 5.086 4.470 -0.002 0.000 0.270 319 S C -0.576 174.210 174.600 0.311 0.000 1.155 319 S CA -0.815 57.564 58.200 0.298 0.000 0.827 319 S CB 2.577 65.921 63.200 0.240 0.000 1.130 319 S HN 0.069 nan 8.310 nan 0.000 0.467 320 V N 1.209 121.200 119.914 0.129 0.000 2.495 320 V HA 0.800 4.919 4.120 -0.002 0.000 0.298 320 V C 0.508 176.282 176.094 -0.533 0.000 1.031 320 V CA -0.392 61.687 62.300 -0.368 0.000 0.871 320 V CB 1.625 33.185 31.823 -0.437 0.000 0.988 320 V HN 1.030 nan 8.190 nan 0.000 0.432 321 G N 2.926 111.157 108.800 -0.950 0.000 2.400 321 G HA2 0.763 4.722 3.960 -0.002 0.000 0.333 321 G HA3 0.763 4.722 3.960 -0.002 0.000 0.333 321 G C -1.462 172.716 174.900 -1.202 0.000 1.143 321 G CA -0.326 44.116 45.100 -1.096 0.000 0.914 321 G HN 0.382 nan 8.290 nan 0.000 0.480 322 F N 0.081 119.744 119.950 -0.478 0.000 2.576 322 F HA 0.809 5.334 4.527 -0.002 0.000 0.313 322 F C 0.309 176.078 175.800 -0.052 0.000 1.078 322 F CA -0.790 57.048 58.000 -0.270 0.000 0.921 322 F CB 2.826 41.572 39.000 -0.424 0.000 1.232 322 F HN 0.758 nan 8.300 nan 0.000 0.459 323 A N 1.982 124.980 122.820 0.297 0.000 2.582 323 A HA 0.642 4.961 4.320 -0.002 0.000 0.297 323 A C -1.138 176.653 177.584 0.346 0.000 1.059 323 A CA -0.740 51.453 52.037 0.260 0.000 0.705 323 A CB 0.838 19.791 19.000 -0.078 0.000 1.279 323 A HN 0.714 nan 8.150 nan 0.000 0.404 324 I N 2.083 122.796 120.570 0.238 0.000 2.741 324 I HA 0.200 4.369 4.170 -0.002 0.000 0.288 324 I C 1.202 177.419 176.117 0.167 0.000 1.192 324 I CA 0.317 61.635 61.300 0.031 0.000 1.426 324 I CB 0.855 38.834 38.000 -0.034 0.000 1.367 324 I HN 0.790 nan 8.210 nan 0.000 0.563 325 A N 7.751 130.666 122.820 0.159 0.000 2.407 325 A HA 0.276 4.595 4.320 -0.002 0.000 0.248 325 A C 0.203 177.935 177.584 0.245 0.000 1.082 325 A CA -0.429 51.799 52.037 0.319 0.000 0.785 325 A CB 0.297 19.508 19.000 0.351 0.000 1.020 325 A HN 0.719 nan 8.150 nan 0.000 0.489 326 K N 1.883 122.442 120.400 0.266 0.000 2.202 326 K HA 0.098 4.417 4.320 -0.002 0.000 0.264 326 K C 0.343 177.045 176.600 0.171 0.000 1.010 326 K CA -0.540 55.830 56.287 0.138 0.000 0.940 326 K CB 0.373 32.870 32.500 -0.005 0.000 0.983 326 K HN 0.802 nan 8.250 nan 0.000 0.475 327 N N 0.000 118.762 118.700 0.103 0.000 1.763 327 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 327 N CA 0.000 53.121 53.050 0.119 0.000 0.885 327 N CB 0.000 38.531 38.487 0.073 0.000 1.341 327 N HN 0.000 nan 8.380 nan 0.000 0.667