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 3g2d_1_B DATA FIRST_RESID 2 DATA SEQUENCE AVLKIISWNV NGLRAVHRKG FLKWFMEEKP DILCLQEIKA APEQLPRKLR DATA SEQUENCE HVEGYRSFFT PAERKGYSGV AMYTKVPPSS LREGFGVERF DTEGRIQIAD DATA SEQUENCE FDDFLLYNIY FPNGKMSEER LKYKLEFYDA FLEDVNRERD SGRNVIICGN DATA SEQUENCE FNTAHREIDL ARPKENSNVS GFLPVERAWI DKFIENGYVD TFRMFNSDPG DATA SEQUENCE QYTWWSYRTR ARERNVGWRL DYFFVNEEFK GKVKRSWILS DVMGSDHCPI DATA SEQUENCE GLEIE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.603 177.584 0.031 0.000 1.274 2 A CA 0.000 52.052 52.037 0.026 0.000 0.836 2 A CB 0.000 19.022 19.000 0.037 0.000 0.831 3 V N 1.107 121.032 119.914 0.018 0.000 2.655 3 V HA 0.542 4.641 4.120 -0.035 0.000 0.300 3 V C 0.393 176.513 176.094 0.043 0.000 1.044 3 V CA -0.437 61.874 62.300 0.019 0.000 1.095 3 V CB 0.978 32.799 31.823 -0.003 0.000 0.952 3 V HN 0.830 nan 8.190 nan 0.000 0.485 4 L N 4.751 126.009 121.223 0.057 0.000 2.287 4 L HA 0.581 4.900 4.340 -0.035 0.000 0.287 4 L C -0.096 176.821 176.870 0.079 0.000 1.022 4 L CA -0.352 54.536 54.840 0.080 0.000 0.814 4 L CB 1.338 43.467 42.059 0.116 0.000 1.217 4 L HN 1.031 nan 8.230 nan 0.000 0.420 5 K N 5.697 126.160 120.400 0.105 0.000 2.265 5 K HA 0.627 4.926 4.320 -0.035 0.000 0.267 5 K C -1.160 175.527 176.600 0.144 0.000 0.994 5 K CA -0.419 55.952 56.287 0.141 0.000 0.860 5 K CB 1.069 33.677 32.500 0.181 0.000 1.099 5 K HN 0.578 nan 8.250 nan 0.000 0.448 6 I N 5.177 125.803 120.570 0.093 0.000 2.474 6 I HA 0.401 4.550 4.170 -0.035 0.000 0.294 6 I C -0.545 175.676 176.117 0.174 0.000 1.005 6 I CA -1.071 60.329 61.300 0.167 0.000 1.113 6 I CB 1.646 39.778 38.000 0.220 0.000 1.289 6 I HN 0.434 nan 8.210 nan 0.000 0.436 7 I N 3.648 124.399 120.570 0.301 0.000 2.474 7 I HA 0.369 4.518 4.170 -0.035 0.000 0.294 7 I C -0.104 176.261 176.117 0.413 0.000 1.005 7 I CA -0.407 61.084 61.300 0.318 0.000 1.113 7 I CB 1.832 40.012 38.000 0.300 0.000 1.289 7 I HN 0.493 nan 8.210 nan 0.000 0.436 8 S N 5.931 121.862 115.700 0.385 0.000 2.473 8 S HA 0.659 5.108 4.470 -0.035 0.000 0.307 8 S C -1.875 172.890 174.600 0.276 0.000 1.094 8 S CA -0.350 57.984 58.200 0.223 0.000 1.070 8 S CB 0.995 64.143 63.200 -0.086 0.000 1.019 8 S HN 0.494 nan 8.310 nan 0.000 0.480 9 W N 5.020 126.338 121.300 0.030 0.000 3.036 9 W HA 0.399 5.037 4.660 -0.036 0.000 0.337 9 W C -1.179 175.286 176.519 -0.091 0.000 1.055 9 W CA -1.321 56.017 57.345 -0.012 0.000 1.248 9 W CB 0.450 29.915 29.460 0.007 0.000 1.335 9 W HN 0.727 nan 8.180 nan 0.000 0.446 10 N N 3.660 122.436 118.700 0.127 0.000 2.508 10 N HA 0.151 4.870 4.740 -0.035 0.000 0.253 10 N C 1.256 176.523 175.510 -0.404 0.000 1.145 10 N CA 0.203 53.076 53.050 -0.295 0.000 0.973 10 N CB 0.927 38.998 38.487 -0.693 0.000 1.305 10 N HN 0.299 nan 8.380 nan 0.000 0.506 11 V N 0.819 120.324 119.914 -0.682 0.000 2.759 11 V HA -0.044 4.054 4.120 -0.035 0.000 0.256 11 V C 0.867 176.710 176.094 -0.419 0.000 1.080 11 V CA 0.458 62.226 62.300 -0.886 0.000 1.101 11 V CB -0.899 30.368 31.823 -0.927 0.000 0.698 11 V HN 0.850 nan 8.190 nan 0.000 0.477 12 N N 1.792 120.306 118.700 -0.310 0.000 2.642 12 N HA -0.096 4.622 4.740 -0.035 0.000 0.269 12 N C 0.329 175.756 175.510 -0.138 0.000 1.073 12 N CA 1.575 54.526 53.050 -0.166 0.000 0.748 12 N CB -1.508 36.994 38.487 0.024 0.000 0.894 12 N HN 1.991 nan 8.380 nan 0.000 0.548 13 G N 0.521 109.205 108.800 -0.194 0.000 3.055 13 G HA2 -0.136 3.803 3.960 -0.035 0.000 0.654 13 G HA3 -0.136 3.803 3.960 -0.035 0.000 0.654 13 G C 0.616 175.388 174.900 -0.213 0.000 1.134 13 G CA -0.007 44.999 45.100 -0.156 0.000 1.049 13 G HN 0.638 nan 8.290 nan 0.000 0.458 14 L N 2.845 123.928 121.223 -0.234 0.000 2.109 14 L HA 0.187 4.506 4.340 -0.035 0.000 0.207 14 L C 2.743 179.498 176.870 -0.192 0.000 1.086 14 L CA 2.287 56.946 54.840 -0.302 0.000 0.760 14 L CB -0.473 41.419 42.059 -0.277 0.000 0.910 14 L HN 0.648 nan 8.230 nan 0.000 0.437 15 R N -0.098 120.337 120.500 -0.107 0.000 2.096 15 R HA -0.178 4.141 4.340 -0.035 0.000 0.240 15 R C 2.266 178.573 176.300 0.011 0.000 1.139 15 R CA 1.520 57.610 56.100 -0.016 0.000 0.952 15 R CB -0.939 29.349 30.300 -0.020 0.000 0.854 15 R HN 0.529 nan 8.270 nan 0.000 0.436 16 A N 0.749 123.547 122.820 -0.037 0.000 1.865 16 A HA -0.159 4.139 4.320 -0.035 0.000 0.217 16 A C 2.360 179.937 177.584 -0.013 0.000 1.191 16 A CA 1.703 53.725 52.037 -0.025 0.000 0.623 16 A CB -0.867 18.112 19.000 -0.035 0.000 0.826 16 A HN 0.199 nan 8.150 nan 0.000 0.444 17 V N -0.382 119.489 119.914 -0.071 0.000 2.594 17 V HA -0.229 3.870 4.120 -0.035 0.000 0.253 17 V C 2.411 178.582 176.094 0.128 0.000 1.069 17 V CA 2.681 64.953 62.300 -0.047 0.000 1.082 17 V CB -0.844 30.793 31.823 -0.309 0.000 0.680 17 V HN 0.862 nan 8.190 nan 0.000 0.469 18 H N 0.947 120.021 119.070 0.007 0.000 2.389 18 H HA -0.087 4.448 4.556 -0.035 0.000 0.299 18 H C 2.288 177.696 175.328 0.134 0.000 1.081 18 H CA 1.891 58.024 56.048 0.143 0.000 1.345 18 H CB -0.089 29.721 29.762 0.080 0.000 1.393 18 H HN 0.379 nan 8.280 nan 0.000 0.520 19 R N 0.155 120.625 120.500 -0.050 0.000 2.285 19 R HA -0.001 4.318 4.340 -0.035 0.000 0.213 19 R C 0.804 177.093 176.300 -0.019 0.000 1.068 19 R CA 1.050 57.096 56.100 -0.090 0.000 1.004 19 R CB 0.134 30.412 30.300 -0.037 0.000 0.873 19 R HN 0.314 nan 8.270 nan 0.000 0.467 20 K N -0.249 120.181 120.400 0.051 0.000 2.593 20 K HA 0.188 4.487 4.320 -0.035 0.000 0.208 20 K C 0.275 176.967 176.600 0.154 0.000 1.051 20 K CA 0.263 56.604 56.287 0.090 0.000 1.111 20 K CB 1.448 34.008 32.500 0.100 0.000 0.849 20 K HN 0.233 nan 8.250 nan 0.000 0.479 21 G N 1.395 110.291 108.800 0.160 0.000 2.132 21 G HA2 -0.328 3.611 3.960 -0.035 0.000 0.228 21 G HA3 -0.328 3.611 3.960 -0.035 0.000 0.228 21 G C 0.489 175.598 174.900 0.349 0.000 1.000 21 G CA 0.136 45.362 45.100 0.210 0.000 0.693 21 G HN 0.454 nan 8.290 nan 0.000 0.515 22 F N 0.593 120.714 119.950 0.284 0.000 2.065 22 F HA -0.067 4.439 4.527 -0.036 0.000 0.298 22 F C 2.359 178.465 175.800 0.509 0.000 1.112 22 F CA 2.459 60.710 58.000 0.419 0.000 1.212 22 F CB -0.304 38.874 39.000 0.298 0.000 0.975 22 F HN 0.223 nan 8.300 nan 0.000 0.476 23 L N 0.226 121.591 121.223 0.236 0.000 2.093 23 L HA -0.209 4.110 4.340 -0.035 0.000 0.208 23 L C 2.654 179.534 176.870 0.017 0.000 1.085 23 L CA 1.737 56.599 54.840 0.037 0.000 0.755 23 L CB -0.762 41.435 42.059 0.230 0.000 0.904 23 L HN 0.183 nan 8.230 nan 0.000 0.435 24 K N -0.290 120.178 120.400 0.112 0.000 2.032 24 K HA -0.275 4.024 4.320 -0.035 0.000 0.209 24 K C 2.130 178.788 176.600 0.098 0.000 1.048 24 K CA 2.038 58.379 56.287 0.089 0.000 0.927 24 K CB -0.356 32.215 32.500 0.118 0.000 0.712 24 K HN 0.299 nan 8.250 nan 0.000 0.441 25 W N 0.911 122.221 121.300 0.016 0.000 2.354 25 W HA -0.229 4.410 4.660 -0.036 0.000 0.315 25 W C 1.746 178.286 176.519 0.034 0.000 1.206 25 W CA 1.699 59.063 57.345 0.032 0.000 1.290 25 W CB -0.726 28.781 29.460 0.079 0.000 1.152 25 W HN 0.131 nan 8.180 nan 0.000 0.489 26 F N 0.714 120.407 119.950 -0.429 0.000 2.087 26 F HA -0.402 4.104 4.527 -0.035 0.000 0.299 26 F C 2.395 177.862 175.800 -0.554 0.000 1.100 26 F CA 2.002 59.542 58.000 -0.767 0.000 1.226 26 F CB -0.396 38.099 39.000 -0.842 0.000 0.983 26 F HN -0.109 nan 8.300 nan 0.000 0.479 27 M N 0.304 119.730 119.600 -0.289 0.000 2.159 27 M HA -0.226 4.233 4.480 -0.035 0.000 0.263 27 M C 2.063 178.253 176.300 -0.184 0.000 1.063 27 M CA 2.203 57.342 55.300 -0.267 0.000 1.110 27 M CB -0.352 32.141 32.600 -0.178 0.000 1.374 27 M HN 0.342 nan 8.290 nan 0.000 0.411 28 E N -1.041 119.043 120.200 -0.192 0.000 2.250 28 E HA -0.158 4.170 4.350 -0.035 0.000 0.192 28 E C 1.612 178.100 176.600 -0.187 0.000 0.986 28 E CA 0.728 57.041 56.400 -0.145 0.000 0.849 28 E CB -0.228 29.423 29.700 -0.082 0.000 0.797 28 E HN 0.331 nan 8.360 nan 0.000 0.482 29 E N 1.973 121.949 120.200 -0.373 0.000 2.072 29 E HA -0.094 4.235 4.350 -0.035 0.000 0.190 29 E C 0.141 176.663 176.600 -0.129 0.000 0.982 29 E CA 0.910 57.103 56.400 -0.345 0.000 0.803 29 E CB -0.113 29.096 29.700 -0.817 0.000 0.755 29 E HN 0.164 nan 8.360 nan 0.000 0.453 30 K N 0.276 120.629 120.400 -0.078 0.000 3.162 30 K HA -0.131 4.168 4.320 -0.035 0.000 0.268 30 K C -2.412 174.285 176.600 0.162 0.000 1.062 30 K CA 0.528 56.856 56.287 0.067 0.000 0.769 30 K CB -1.396 31.114 32.500 0.017 0.000 1.274 30 K HN 0.348 nan 8.250 nan 0.000 0.478 31 P HA 0.045 nan 4.420 nan 0.000 0.274 31 P C 0.105 177.621 177.300 0.359 0.000 1.231 31 P CA -0.082 63.168 63.100 0.249 0.000 0.790 31 P CB 0.650 32.482 31.700 0.220 0.000 0.951 32 D N 0.752 121.306 120.400 0.257 0.000 2.183 32 D HA 0.023 4.642 4.640 -0.035 0.000 0.203 32 D C 0.670 177.170 176.300 0.333 0.000 0.969 32 D CA 1.390 55.527 54.000 0.229 0.000 0.842 32 D CB 0.338 41.214 40.800 0.127 0.000 0.957 32 D HN 0.380 nan 8.370 nan 0.000 0.484 33 I N 1.010 121.779 120.570 0.331 0.000 2.569 33 I HA 0.258 4.407 4.170 -0.035 0.000 0.290 33 I C -0.907 175.415 176.117 0.342 0.000 1.088 33 I CA -0.554 60.965 61.300 0.364 0.000 1.047 33 I CB 3.189 41.350 38.000 0.268 0.000 1.237 33 I HN -0.204 nan 8.210 nan 0.000 0.421 34 L N 5.634 127.058 121.223 0.334 0.000 2.325 34 L HA 0.572 4.891 4.340 -0.035 0.000 0.281 34 L C -1.163 175.872 176.870 0.274 0.000 1.004 34 L CA -0.407 54.569 54.840 0.226 0.000 0.823 34 L CB 1.427 43.433 42.059 -0.088 0.000 1.236 34 L HN 0.715 nan 8.230 nan 0.000 0.415 35 C N 5.658 125.114 119.300 0.259 0.000 2.303 35 C HA 0.589 5.028 4.460 -0.035 0.000 0.326 35 C C 0.139 175.218 174.990 0.148 0.000 1.285 35 C CA -0.814 58.319 59.018 0.191 0.000 1.675 35 C CB 0.620 28.469 27.740 0.181 0.000 2.289 35 C HN 0.585 nan 8.230 nan 0.000 0.512 36 L N 3.138 124.403 121.223 0.070 0.000 2.342 36 L HA 0.649 4.968 4.340 -0.035 0.000 0.271 36 L C -0.532 176.269 176.870 -0.114 0.000 1.008 36 L CA -0.468 54.361 54.840 -0.018 0.000 0.818 36 L CB 1.447 43.477 42.059 -0.048 0.000 1.296 36 L HN 0.611 nan 8.230 nan 0.000 0.427 37 Q N 0.300 119.967 119.800 -0.222 0.000 2.433 37 Q HA 0.375 4.694 4.340 -0.035 0.000 0.279 37 Q C -0.943 174.719 176.000 -0.564 0.000 1.105 37 Q CA -0.910 54.675 55.803 -0.362 0.000 0.815 37 Q CB 1.899 30.421 28.738 -0.361 0.000 1.403 37 Q HN 0.511 nan 8.270 nan 0.000 0.435 38 E N 1.234 120.967 120.200 -0.779 0.000 2.240 38 E HA -0.234 4.095 4.350 -0.035 0.000 0.194 38 E C -0.049 176.300 176.600 -0.418 0.000 1.385 38 E CA -0.263 55.689 56.400 -0.745 0.000 0.686 38 E CB -0.323 28.803 29.700 -0.957 0.000 1.125 38 E HN 0.576 nan 8.360 nan 0.000 0.359 39 I N 1.007 121.399 120.570 -0.295 0.000 2.406 39 I HA -0.123 4.026 4.170 -0.035 0.000 0.249 39 I C 1.416 177.432 176.117 -0.169 0.000 1.122 39 I CA 1.469 62.644 61.300 -0.207 0.000 1.431 39 I CB -0.709 37.227 38.000 -0.107 0.000 1.087 39 I HN 0.451 nan 8.210 nan 0.000 0.424 40 K N 0.706 121.017 120.400 -0.148 0.000 3.125 40 K HA -0.143 4.156 4.320 -0.035 0.000 0.268 40 K C -0.226 176.333 176.600 -0.069 0.000 1.078 40 K CA 0.473 56.703 56.287 -0.096 0.000 0.775 40 K CB -1.532 30.912 32.500 -0.094 0.000 1.253 40 K HN 0.481 nan 8.250 nan 0.000 0.486 41 A N -0.434 122.345 122.820 -0.069 0.000 2.547 41 A HA 0.702 5.001 4.320 -0.035 0.000 0.298 41 A C -0.767 176.765 177.584 -0.087 0.000 1.062 41 A CA -0.162 51.826 52.037 -0.082 0.000 0.748 41 A CB 1.300 20.232 19.000 -0.113 0.000 1.288 41 A HN 0.403 nan 8.150 nan 0.000 0.396 42 A N 3.675 126.443 122.820 -0.088 0.000 2.340 42 A HA 0.771 5.070 4.320 -0.035 0.000 0.268 42 A C -1.174 176.290 177.584 -0.200 0.000 1.100 42 A CA -1.460 50.515 52.037 -0.103 0.000 0.803 42 A CB 0.045 19.005 19.000 -0.067 0.000 1.043 42 A HN 0.557 nan 8.150 nan 0.000 0.488 43 P HA -0.233 nan 4.420 nan 0.000 0.217 43 P C 1.057 178.161 177.300 -0.327 0.000 1.148 43 P CA 1.642 64.431 63.100 -0.517 0.000 0.828 43 P CB 0.041 31.428 31.700 -0.521 0.000 0.783 44 E N 0.799 120.885 120.200 -0.191 0.000 2.265 44 E HA -0.207 4.122 4.350 -0.035 0.000 0.196 44 E C 1.527 178.060 176.600 -0.112 0.000 0.996 44 E CA 1.067 57.391 56.400 -0.125 0.000 0.832 44 E CB -0.845 28.808 29.700 -0.078 0.000 0.756 44 E HN 0.396 nan 8.360 nan 0.000 0.491 45 Q N 0.349 120.073 119.800 -0.127 0.000 2.403 45 Q HA 0.236 4.555 4.340 -0.035 0.000 0.203 45 Q C 0.376 176.311 176.000 -0.108 0.000 0.932 45 Q CA -0.031 55.713 55.803 -0.097 0.000 0.945 45 Q CB 0.345 29.032 28.738 -0.085 0.000 1.045 45 Q HN 0.264 nan 8.270 nan 0.000 0.511 46 L N 1.809 122.935 121.223 -0.162 0.000 2.334 46 L HA 0.326 4.645 4.340 -0.035 0.000 0.277 46 L C -2.074 174.729 176.870 -0.112 0.000 1.075 46 L CA -2.292 52.449 54.840 -0.166 0.000 0.804 46 L CB 0.439 42.330 42.059 -0.279 0.000 1.174 46 L HN -0.149 nan 8.230 nan 0.000 0.438 47 P HA -0.033 nan 4.420 nan 0.000 0.264 47 P C 0.096 177.364 177.300 -0.054 0.000 1.179 47 P CA -0.013 63.066 63.100 -0.035 0.000 0.763 47 P CB 0.405 32.093 31.700 -0.020 0.000 0.806 48 R N 2.257 122.767 120.500 0.016 0.000 2.237 48 R HA -0.091 4.228 4.340 -0.035 0.000 0.219 48 R C 1.462 177.837 176.300 0.125 0.000 1.080 48 R CA 1.029 57.174 56.100 0.074 0.000 0.995 48 R CB -0.387 30.008 30.300 0.160 0.000 0.875 48 R HN 0.147 nan 8.270 nan 0.000 0.462 49 K N 1.264 121.711 120.400 0.079 0.000 2.211 49 K HA 0.046 4.345 4.320 -0.035 0.000 0.203 49 K C 1.669 178.314 176.600 0.074 0.000 1.050 49 K CA 1.006 57.352 56.287 0.097 0.000 0.945 49 K CB 0.007 32.570 32.500 0.106 0.000 0.732 49 K HN 0.255 nan 8.250 nan 0.000 0.451 50 L N -0.787 120.429 121.223 -0.012 0.000 2.341 50 L HA 0.080 4.399 4.340 -0.035 0.000 0.214 50 L C 2.223 179.255 176.870 0.270 0.000 1.115 50 L CA 0.478 55.383 54.840 0.109 0.000 0.820 50 L CB -0.057 41.984 42.059 -0.031 0.000 0.944 50 L HN 0.051 nan 8.230 nan 0.000 0.452 51 R N -0.916 119.601 120.500 0.028 0.000 2.300 51 R HA 0.058 4.376 4.340 -0.035 0.000 0.199 51 R C -0.143 175.956 176.300 -0.334 0.000 0.920 51 R CA 0.298 56.319 56.100 -0.133 0.000 1.046 51 R CB 0.408 30.443 30.300 -0.442 0.000 0.984 51 R HN 0.348 nan 8.270 nan 0.000 0.493 52 H N -0.145 119.050 119.070 0.209 0.000 2.429 52 H HA 0.199 4.734 4.556 -0.035 0.000 0.231 52 H C -0.987 174.440 175.328 0.164 0.000 1.416 52 H CA -0.419 55.727 56.048 0.163 0.000 1.443 52 H CB 0.740 30.560 29.762 0.098 0.000 1.591 52 H HN -0.160 nan 8.280 nan 0.000 0.507 53 V N 1.508 121.597 119.914 0.292 0.000 2.509 53 V HA 0.034 4.133 4.120 -0.035 0.000 0.284 53 V C 0.830 177.046 176.094 0.202 0.000 1.047 53 V CA -0.672 61.743 62.300 0.192 0.000 0.952 53 V CB 2.081 33.958 31.823 0.091 0.000 0.988 53 V HN 0.467 nan 8.190 nan 0.000 0.469 54 E N 3.219 123.485 120.200 0.110 0.000 2.238 54 E HA 0.409 4.738 4.350 -0.035 0.000 0.264 54 E C 0.935 177.590 176.600 0.093 0.000 1.136 54 E CA 0.993 57.444 56.400 0.086 0.000 0.929 54 E CB -0.046 29.669 29.700 0.025 0.000 1.010 54 E HN 0.961 nan 8.360 nan 0.000 0.440 55 G N 3.607 112.436 108.800 0.049 0.000 2.159 55 G HA2 -0.257 3.682 3.960 -0.035 0.000 0.227 55 G HA3 -0.257 3.682 3.960 -0.035 0.000 0.227 55 G C -0.509 174.238 174.900 -0.255 0.000 0.986 55 G CA 0.058 45.087 45.100 -0.118 0.000 0.651 55 G HN 0.435 nan 8.290 nan 0.000 0.523 56 Y N 0.505 120.862 120.300 0.094 0.000 2.425 56 Y HA 0.702 5.231 4.550 -0.036 0.000 0.344 56 Y C 0.658 176.655 175.900 0.162 0.000 0.969 56 Y CA -1.272 56.939 58.100 0.186 0.000 1.052 56 Y CB 1.183 39.830 38.460 0.312 0.000 1.215 56 Y HN -0.008 nan 8.280 nan 0.000 0.451 57 R N 1.603 122.271 120.500 0.280 0.000 2.490 57 R HA 0.387 4.706 4.340 -0.035 0.000 0.280 57 R C -0.222 176.025 176.300 -0.089 0.000 1.077 57 R CA -0.280 55.843 56.100 0.038 0.000 1.065 57 R CB 1.024 31.362 30.300 0.063 0.000 1.003 57 R HN 0.772 nan 8.270 nan 0.000 0.470 58 S N 1.872 117.274 115.700 -0.497 0.000 2.526 58 S HA 0.793 5.242 4.470 -0.035 0.000 0.293 58 S C -0.874 173.072 174.600 -1.090 0.000 1.092 58 S CA -0.798 56.994 58.200 -0.681 0.000 0.980 58 S CB 1.163 64.117 63.200 -0.410 0.000 1.048 58 S HN 0.369 nan 8.310 nan 0.000 0.483 59 F N 1.158 120.691 119.950 -0.695 0.000 2.581 59 F HA 0.666 5.173 4.527 -0.034 0.000 0.311 59 F C -1.080 174.234 175.800 -0.810 0.000 1.113 59 F CA -0.987 56.717 58.000 -0.493 0.000 0.935 59 F CB 1.602 40.450 39.000 -0.253 0.000 1.232 59 F HN 0.553 nan 8.300 nan 0.000 0.445 60 F N 0.428 120.387 119.950 0.016 0.000 2.529 60 F HA 0.616 5.122 4.527 -0.035 0.000 0.320 60 F C -0.114 175.676 175.800 -0.018 0.000 1.118 60 F CA -0.868 57.105 58.000 -0.044 0.000 0.915 60 F CB 2.542 41.492 39.000 -0.084 0.000 1.161 60 F HN 0.262 nan 8.300 nan 0.000 0.445 61 T N 4.213 118.836 114.554 0.114 0.000 3.150 61 T HA 0.302 4.631 4.350 -0.035 0.000 0.383 61 T C -2.752 171.976 174.700 0.046 0.000 1.313 61 T CA -1.336 60.797 62.100 0.055 0.000 1.235 61 T CB 0.709 69.574 68.868 -0.004 0.000 1.088 61 T HN 0.182 nan 8.240 nan 0.000 0.556 62 P HA 0.496 nan 4.420 nan 0.000 0.276 62 P C -0.307 177.014 177.300 0.034 0.000 1.252 62 P CA -0.511 62.608 63.100 0.032 0.000 0.802 62 P CB 0.830 32.541 31.700 0.017 0.000 1.035 63 A N 1.464 124.316 122.820 0.052 0.000 2.313 63 A HA 0.122 4.421 4.320 -0.035 0.000 0.261 63 A C 1.436 179.056 177.584 0.060 0.000 1.090 63 A CA -0.184 51.906 52.037 0.089 0.000 0.807 63 A CB -0.280 18.839 19.000 0.198 0.000 1.055 63 A HN 0.603 nan 8.150 nan 0.000 0.492 64 E N -0.164 120.064 120.200 0.047 0.000 2.072 64 E HA -0.102 4.227 4.350 -0.035 0.000 0.190 64 E C 0.947 177.549 176.600 0.003 0.000 0.982 64 E CA 0.573 56.980 56.400 0.012 0.000 0.803 64 E CB 0.012 29.708 29.700 -0.007 0.000 0.755 64 E HN 0.587 nan 8.360 nan 0.000 0.453 65 R N 2.567 123.069 120.500 0.003 0.000 2.401 65 R HA -0.009 4.310 4.340 -0.035 0.000 0.299 65 R C -0.291 176.040 176.300 0.052 0.000 1.064 65 R CA -0.406 55.679 56.100 -0.024 0.000 1.000 65 R CB 0.451 30.654 30.300 -0.161 0.000 0.973 65 R HN -0.186 nan 8.270 nan 0.000 0.438 66 K N 3.488 123.901 120.400 0.021 0.000 2.270 66 K HA 0.191 4.490 4.320 -0.035 0.000 0.276 66 K C 0.574 177.206 176.600 0.053 0.000 1.023 66 K CA 0.232 56.534 56.287 0.026 0.000 0.955 66 K CB 0.938 33.438 32.500 -0.001 0.000 0.975 66 K HN 0.799 nan 8.250 nan 0.000 0.471 67 G N 1.177 110.002 108.800 0.042 0.000 2.179 67 G HA2 -0.331 3.608 3.960 -0.035 0.000 0.257 67 G HA3 -0.331 3.608 3.960 -0.035 0.000 0.257 67 G C -0.671 174.289 174.900 0.100 0.000 1.010 67 G CA 0.992 46.117 45.100 0.042 0.000 0.736 67 G HN 0.772 nan 8.290 nan 0.000 0.513 68 Y N -0.033 120.249 120.300 -0.030 0.000 2.391 68 Y HA 0.548 5.077 4.550 -0.035 0.000 0.341 68 Y C 0.786 176.687 175.900 0.002 0.000 0.965 68 Y CA 0.493 58.584 58.100 -0.016 0.000 1.067 68 Y CB 1.767 40.213 38.460 -0.023 0.000 1.199 68 Y HN 1.050 nan 8.280 nan 0.000 0.450 69 S N 3.488 118.842 115.700 -0.578 0.000 3.938 69 S HA -0.077 4.372 4.470 -0.035 0.000 0.624 69 S C 0.250 174.748 174.600 -0.170 0.000 2.186 69 S CA 2.278 60.263 58.200 -0.359 0.000 4.144 69 S CB -1.864 61.092 63.200 -0.407 0.000 0.230 69 S HN 2.770 nan 8.310 nan 0.000 0.755 70 G N -0.614 108.151 108.800 -0.058 0.000 2.767 70 G HA2 0.340 4.279 3.960 -0.035 0.000 0.686 70 G HA3 0.340 4.279 3.960 -0.035 0.000 0.686 70 G C -0.231 174.618 174.900 -0.086 0.000 1.213 70 G CA -0.037 45.037 45.100 -0.044 0.000 0.803 70 G HN 2.085 nan 8.290 nan 0.000 0.603 71 V N -0.616 119.269 119.914 -0.048 0.000 3.126 71 V HA 1.104 5.203 4.120 -0.035 0.000 0.314 71 V C 0.455 176.520 176.094 -0.048 0.000 1.138 71 V CA -0.140 62.117 62.300 -0.072 0.000 1.034 71 V CB 1.577 33.360 31.823 -0.066 0.000 1.075 71 V HN 2.841 nan 8.190 nan 0.000 0.442 72 A N 2.624 125.392 122.820 -0.086 0.000 2.609 72 A HA 0.943 5.242 4.320 -0.035 0.000 0.291 72 A C -1.023 176.457 177.584 -0.173 0.000 1.096 72 A CA -0.574 51.341 52.037 -0.203 0.000 0.684 72 A CB 2.218 21.063 19.000 -0.258 0.000 1.282 72 A HN 1.524 nan 8.150 nan 0.000 0.412 73 M N 0.881 120.311 119.600 -0.284 0.000 2.371 73 M HA 0.662 5.121 4.480 -0.035 0.000 0.287 73 M C -2.370 173.850 176.300 -0.133 0.000 1.149 73 M CA -0.349 54.925 55.300 -0.043 0.000 0.929 73 M CB 1.810 34.476 32.600 0.111 0.000 1.683 73 M HN 0.735 nan 8.290 nan 0.000 0.470 74 Y N 1.326 121.740 120.300 0.191 0.000 2.409 74 Y HA 0.678 5.207 4.550 -0.036 0.000 0.343 74 Y C -0.103 176.097 175.900 0.499 0.000 0.973 74 Y CA -0.536 57.737 58.100 0.288 0.000 1.064 74 Y CB 2.458 41.032 38.460 0.190 0.000 1.207 74 Y HN 0.603 nan 8.280 nan 0.000 0.452 75 T N 2.670 117.680 114.554 0.759 0.000 3.071 75 T HA 0.265 4.594 4.350 -0.035 0.000 0.311 75 T C 0.433 175.403 174.700 0.450 0.000 1.042 75 T CA -0.727 61.761 62.100 0.645 0.000 1.028 75 T CB 0.945 70.174 68.868 0.603 0.000 1.068 75 T HN 0.769 nan 8.240 nan 0.000 0.451 76 K N 2.073 122.586 120.400 0.187 0.000 2.020 76 K HA 0.006 4.305 4.320 -0.035 0.000 0.212 76 K C 0.607 177.249 176.600 0.070 0.000 1.050 76 K CA 1.234 57.465 56.287 -0.093 0.000 0.929 76 K CB 0.017 32.389 32.500 -0.212 0.000 0.714 76 K HN 0.416 nan 8.250 nan 0.000 0.443 77 V N 3.889 123.890 119.914 0.144 0.000 2.406 77 V HA 0.141 4.240 4.120 -0.035 0.000 0.272 77 V C -2.162 174.135 176.094 0.339 0.000 1.043 77 V CA -1.962 60.450 62.300 0.187 0.000 0.915 77 V CB 1.036 32.947 31.823 0.147 0.000 0.988 77 V HN 0.168 nan 8.190 nan 0.000 0.466 78 P HA 0.294 nan 4.420 nan 0.000 0.274 78 P C -2.665 174.775 177.300 0.233 0.000 1.231 78 P CA -1.524 61.776 63.100 0.334 0.000 0.790 78 P CB 0.286 32.134 31.700 0.247 0.000 0.951 79 P HA 0.093 nan 4.420 nan 0.000 0.276 79 P C 0.720 177.880 177.300 -0.234 0.000 1.252 79 P CA -0.287 62.541 63.100 -0.453 0.000 0.802 79 P CB 0.541 31.673 31.700 -0.947 0.000 1.035 80 S N -0.453 115.103 115.700 -0.239 0.000 2.489 80 S HA 0.071 4.520 4.470 -0.035 0.000 0.228 80 S C 0.807 175.316 174.600 -0.151 0.000 0.995 80 S CA 0.302 58.420 58.200 -0.136 0.000 0.934 80 S CB -0.647 62.494 63.200 -0.099 0.000 0.771 80 S HN 0.736 nan 8.310 nan 0.000 0.522 81 S N 0.166 115.722 115.700 -0.240 0.000 2.587 81 S HA 0.683 5.131 4.470 -0.035 0.000 0.269 81 S C -1.619 172.787 174.600 -0.324 0.000 1.154 81 S CA -0.966 57.101 58.200 -0.220 0.000 0.824 81 S CB 1.681 64.785 63.200 -0.160 0.000 1.118 81 S HN 0.233 nan 8.310 nan 0.000 0.462 82 L N 1.337 122.392 121.223 -0.279 0.000 2.439 82 L HA 0.591 4.910 4.340 -0.035 0.000 0.270 82 L C -0.986 175.752 176.870 -0.219 0.000 0.972 82 L CA -0.286 54.358 54.840 -0.328 0.000 0.836 82 L CB 1.867 43.666 42.059 -0.433 0.000 1.255 82 L HN 0.951 nan 8.230 nan 0.000 0.404 83 R N 3.186 123.557 120.500 -0.216 0.000 2.540 83 R HA 0.409 4.728 4.340 -0.035 0.000 0.287 83 R C -0.359 175.836 176.300 -0.176 0.000 0.980 83 R CA -0.451 55.549 56.100 -0.166 0.000 0.966 83 R CB 1.630 31.838 30.300 -0.152 0.000 1.106 83 R HN 0.585 nan 8.270 nan 0.000 0.480 84 E N 0.406 120.519 120.200 -0.145 0.000 2.887 84 E HA 0.248 4.576 4.350 -0.035 0.000 0.206 84 E C -0.221 176.270 176.600 -0.181 0.000 0.983 84 E CA -0.447 55.863 56.400 -0.149 0.000 1.141 84 E CB 1.646 31.290 29.700 -0.095 0.000 1.061 84 E HN 0.802 nan 8.360 nan 0.000 0.468 85 G N -0.515 108.148 108.800 -0.230 0.000 2.489 85 G HA2 0.227 4.165 3.960 -0.035 0.000 0.291 85 G HA3 0.227 4.165 3.960 -0.035 0.000 0.291 85 G C -0.668 174.109 174.900 -0.205 0.000 1.487 85 G CA -0.848 44.088 45.100 -0.274 0.000 0.795 85 G HN 0.137 nan 8.290 nan 0.000 0.513 86 F N 0.604 120.532 119.950 -0.037 0.000 2.727 86 F HA 0.357 4.866 4.527 -0.031 0.000 0.302 86 F C 1.947 177.738 175.800 -0.016 0.000 1.097 86 F CA 0.378 58.354 58.000 -0.041 0.000 1.330 86 F CB 1.055 40.006 39.000 -0.082 0.000 1.084 86 F HN 0.997 nan 8.300 nan 0.000 0.578 87 G N 1.267 110.143 108.800 0.126 0.000 2.142 87 G HA2 -0.212 3.727 3.960 -0.035 0.000 0.225 87 G HA3 -0.212 3.727 3.960 -0.035 0.000 0.225 87 G C -0.538 174.406 174.900 0.074 0.000 1.015 87 G CA -0.125 45.020 45.100 0.074 0.000 0.716 87 G HN 0.141 nan 8.290 nan 0.000 0.508 88 V N 0.208 120.181 119.914 0.098 0.000 2.482 88 V HA 0.384 4.483 4.120 -0.035 0.000 0.295 88 V C 1.275 177.352 176.094 -0.029 0.000 1.026 88 V CA 0.128 62.453 62.300 0.041 0.000 0.856 88 V CB 1.577 33.469 31.823 0.113 0.000 1.001 88 V HN 0.460 nan 8.190 nan 0.000 0.424 89 E N 5.253 125.413 120.200 -0.066 0.000 2.048 89 E HA -0.279 4.050 4.350 -0.035 0.000 0.202 89 E C 2.110 178.672 176.600 -0.064 0.000 1.021 89 E CA 2.515 58.881 56.400 -0.056 0.000 0.825 89 E CB 0.060 29.726 29.700 -0.057 0.000 0.756 89 E HN 0.764 nan 8.360 nan 0.000 0.454 90 R N -0.517 119.886 120.500 -0.161 0.000 2.200 90 R HA -0.134 4.185 4.340 -0.035 0.000 0.234 90 R C 1.846 178.203 176.300 0.096 0.000 1.127 90 R CA 1.722 57.756 56.100 -0.110 0.000 0.989 90 R CB -0.555 29.621 30.300 -0.206 0.000 0.869 90 R HN 0.277 nan 8.270 nan 0.000 0.459 91 F N 0.561 120.622 119.950 0.186 0.000 2.746 91 F HA 0.156 4.663 4.527 -0.034 0.000 0.297 91 F C 1.022 176.880 175.800 0.098 0.000 1.113 91 F CA -0.401 57.725 58.000 0.209 0.000 1.367 91 F CB 0.428 39.433 39.000 0.009 0.000 1.111 91 F HN -0.030 nan 8.300 nan 0.000 0.590 92 D N -0.828 119.668 120.400 0.160 0.000 2.360 92 D HA -0.016 4.602 4.640 -0.035 0.000 0.210 92 D C 1.906 178.229 176.300 0.037 0.000 1.047 92 D CA 0.886 54.904 54.000 0.031 0.000 0.854 92 D CB -0.104 40.687 40.800 -0.014 0.000 0.936 92 D HN 0.173 nan 8.370 nan 0.000 0.514 93 T N -2.615 111.983 114.554 0.074 0.000 3.086 93 T HA 0.197 4.526 4.350 -0.035 0.000 0.250 93 T C 1.119 175.861 174.700 0.069 0.000 1.074 93 T CA -0.097 62.031 62.100 0.047 0.000 0.988 93 T CB 0.238 69.118 68.868 0.021 0.000 0.988 93 T HN -0.023 nan 8.240 nan 0.000 0.530 94 E N 0.820 121.087 120.200 0.111 0.000 2.501 94 E HA 0.338 4.666 4.350 -0.035 0.000 0.201 94 E C 1.080 177.744 176.600 0.105 0.000 1.016 94 E CA -0.195 56.291 56.400 0.143 0.000 0.920 94 E CB 0.347 30.160 29.700 0.190 0.000 1.023 94 E HN 0.603 nan 8.360 nan 0.000 0.474 95 G N 2.480 111.315 108.800 0.059 0.000 2.221 95 G HA2 -0.342 3.597 3.960 -0.035 0.000 0.265 95 G HA3 -0.342 3.597 3.960 -0.035 0.000 0.265 95 G C 0.748 175.656 174.900 0.013 0.000 1.041 95 G CA 0.434 45.551 45.100 0.028 0.000 0.807 95 G HN 0.261 nan 8.290 nan 0.000 0.502 96 R N -1.103 119.394 120.500 -0.004 0.000 2.290 96 R HA 0.374 4.692 4.340 -0.035 0.000 0.197 96 R C 0.690 176.935 176.300 -0.093 0.000 0.913 96 R CA 0.513 56.582 56.100 -0.052 0.000 1.040 96 R CB 0.623 30.847 30.300 -0.127 0.000 0.992 96 R HN 0.497 nan 8.270 nan 0.000 0.500 97 I N 1.049 121.544 120.570 -0.125 0.000 2.478 97 I HA 0.226 4.375 4.170 -0.035 0.000 0.287 97 I C -0.859 175.155 176.117 -0.170 0.000 1.042 97 I CA -0.517 60.656 61.300 -0.212 0.000 1.067 97 I CB 2.174 39.894 38.000 -0.467 0.000 1.233 97 I HN -0.149 nan 8.210 nan 0.000 0.431 98 Q N 6.567 126.284 119.800 -0.138 0.000 2.337 98 Q HA 0.684 5.003 4.340 -0.035 0.000 0.270 98 Q C -1.239 174.656 176.000 -0.174 0.000 1.043 98 Q CA -0.653 55.061 55.803 -0.149 0.000 0.794 98 Q CB 3.396 32.066 28.738 -0.114 0.000 1.281 98 Q HN 0.552 nan 8.270 nan 0.000 0.446 99 I N 1.896 122.310 120.570 -0.260 0.000 2.476 99 I HA 0.540 4.688 4.170 -0.035 0.000 0.281 99 I C -0.726 175.194 176.117 -0.328 0.000 1.040 99 I CA -0.607 60.464 61.300 -0.381 0.000 1.094 99 I CB 1.705 39.353 38.000 -0.586 0.000 1.219 99 I HN 0.529 nan 8.210 nan 0.000 0.450 100 A N 4.051 126.704 122.820 -0.280 0.000 2.317 100 A HA 0.554 4.852 4.320 -0.035 0.000 0.327 100 A C -0.835 176.431 177.584 -0.531 0.000 1.178 100 A CA -0.472 51.291 52.037 -0.457 0.000 0.817 100 A CB 1.038 19.728 19.000 -0.516 0.000 1.189 100 A HN 0.618 nan 8.150 nan 0.000 0.489 101 D N 2.430 122.458 120.400 -0.619 0.000 2.412 101 D HA 0.505 5.124 4.640 -0.035 0.000 0.224 101 D C -0.752 175.145 176.300 -0.671 0.000 1.093 101 D CA 0.110 53.821 54.000 -0.482 0.000 0.850 101 D CB -0.001 40.628 40.800 -0.284 0.000 1.046 101 D HN 0.267 nan 8.370 nan 0.000 0.507 102 F N 1.232 120.991 119.950 -0.319 0.000 2.410 102 F HA 0.231 4.736 4.527 -0.037 0.000 0.324 102 F C 1.899 177.508 175.800 -0.318 0.000 1.093 102 F CA -0.899 56.867 58.000 -0.390 0.000 1.028 102 F CB 0.684 39.251 39.000 -0.721 0.000 1.309 102 F HN 0.155 nan 8.300 nan 0.000 0.499 103 D N 0.023 120.401 120.400 -0.037 0.000 2.078 103 D HA -0.165 4.454 4.640 -0.035 0.000 0.193 103 D C 1.468 177.756 176.300 -0.019 0.000 0.990 103 D CA 1.718 55.707 54.000 -0.019 0.000 0.827 103 D CB -0.326 40.491 40.800 0.027 0.000 0.975 103 D HN 0.464 nan 8.370 nan 0.000 0.451 104 D N -0.561 119.836 120.400 -0.005 0.000 2.317 104 D HA 0.026 4.645 4.640 -0.035 0.000 0.211 104 D C 0.501 176.901 176.300 0.166 0.000 0.966 104 D CA 0.442 54.524 54.000 0.136 0.000 0.876 104 D CB 0.375 41.369 40.800 0.323 0.000 0.927 104 D HN 0.320 nan 8.370 nan 0.000 0.519 105 F N -1.722 118.270 119.950 0.070 0.000 2.741 105 F HA 0.428 4.934 4.527 -0.035 0.000 0.311 105 F C -1.784 174.102 175.800 0.144 0.000 1.149 105 F CA -1.430 56.569 58.000 -0.002 0.000 0.930 105 F CB 0.790 39.707 39.000 -0.138 0.000 1.312 105 F HN -0.414 nan 8.300 nan 0.000 0.450 106 L N 2.781 124.228 121.223 0.372 0.000 2.289 106 L HA 0.572 4.891 4.340 -0.035 0.000 0.285 106 L C -0.934 176.322 176.870 0.642 0.000 1.049 106 L CA -1.049 53.995 54.840 0.341 0.000 0.804 106 L CB 1.614 43.827 42.059 0.255 0.000 1.195 106 L HN 0.650 nan 8.230 nan 0.000 0.428 107 L N 3.802 125.374 121.223 0.582 0.000 2.280 107 L HA 0.413 4.732 4.340 -0.035 0.000 0.287 107 L C -1.070 176.042 176.870 0.403 0.000 1.023 107 L CA 0.001 55.230 54.840 0.647 0.000 0.819 107 L CB 0.663 43.205 42.059 0.805 0.000 1.212 107 L HN 0.227 nan 8.230 nan 0.000 0.420 108 Y N 3.954 124.452 120.300 0.329 0.000 2.383 108 Y HA 0.369 4.900 4.550 -0.031 0.000 0.344 108 Y C 0.338 176.350 175.900 0.185 0.000 0.986 108 Y CA -0.346 57.904 58.100 0.250 0.000 1.175 108 Y CB 0.743 39.406 38.460 0.339 0.000 1.152 108 Y HN 0.637 nan 8.280 nan 0.000 0.511 109 N N 4.656 123.474 118.700 0.196 0.000 2.511 109 N HA 0.355 5.074 4.740 -0.035 0.000 0.249 109 N C -1.706 173.808 175.510 0.007 0.000 0.971 109 N CA -0.267 52.847 53.050 0.106 0.000 0.938 109 N CB 0.278 38.813 38.487 0.079 0.000 1.131 109 N HN 0.394 nan 8.380 nan 0.000 0.505 110 I N 2.983 123.513 120.570 -0.066 0.000 2.509 110 I HA 0.225 4.374 4.170 -0.035 0.000 0.293 110 I C -0.933 175.022 176.117 -0.270 0.000 1.020 110 I CA -0.846 60.282 61.300 -0.288 0.000 1.088 110 I CB 1.224 38.779 38.000 -0.742 0.000 1.267 110 I HN 0.461 nan 8.210 nan 0.000 0.430 111 Y N 6.859 126.902 120.300 -0.428 0.000 2.700 111 Y HA 0.466 4.995 4.550 -0.035 0.000 0.333 111 Y C -0.718 174.833 175.900 -0.581 0.000 1.036 111 Y CA -1.621 56.242 58.100 -0.395 0.000 1.287 111 Y CB 0.119 38.390 38.460 -0.315 0.000 1.132 111 Y HN 0.288 nan 8.280 nan 0.000 0.510 112 F N 7.116 126.728 119.950 -0.562 0.000 2.518 112 F HA 0.277 4.784 4.527 -0.034 0.000 0.359 112 F C -1.637 173.558 175.800 -1.008 0.000 1.118 112 F CA -1.661 55.798 58.000 -0.900 0.000 1.287 112 F CB 0.132 38.719 39.000 -0.688 0.000 1.132 112 F HN 0.446 nan 8.300 nan 0.000 0.587 113 P HA -0.031 nan 4.420 nan 0.000 0.272 113 P C -0.688 176.339 177.300 -0.455 0.000 1.223 113 P CA -0.346 62.354 63.100 -0.667 0.000 0.784 113 P CB 0.503 31.966 31.700 -0.394 0.000 0.923 114 N N 1.014 119.504 118.700 -0.349 0.000 2.499 114 N HA 0.159 4.878 4.740 -0.035 0.000 0.281 114 N C 0.947 176.361 175.510 -0.160 0.000 1.098 114 N CA -0.108 52.803 53.050 -0.232 0.000 0.979 114 N CB 0.829 39.201 38.487 -0.192 0.000 1.121 114 N HN 0.479 nan 8.380 nan 0.000 0.466 115 G N 2.469 111.191 108.800 -0.130 0.000 3.126 115 G HA2 0.005 3.944 3.960 -0.035 0.000 0.224 115 G HA3 0.005 3.944 3.960 -0.035 0.000 0.224 115 G C 1.216 176.088 174.900 -0.047 0.000 1.142 115 G CA -0.033 45.022 45.100 -0.075 0.000 0.759 115 G HN 0.570 nan 8.290 nan 0.000 0.550 116 K N -0.138 120.225 120.400 -0.062 0.000 2.211 116 K HA 0.097 4.396 4.320 -0.035 0.000 0.203 116 K C 2.216 178.803 176.600 -0.022 0.000 1.050 116 K CA 0.615 56.879 56.287 -0.038 0.000 0.945 116 K CB -0.116 32.348 32.500 -0.061 0.000 0.732 116 K HN 0.306 nan 8.250 nan 0.000 0.451 117 M N 0.840 120.423 119.600 -0.029 0.000 2.175 117 M HA -0.119 4.340 4.480 -0.035 0.000 0.264 117 M C 0.067 176.358 176.300 -0.015 0.000 1.063 117 M CA 1.242 56.530 55.300 -0.021 0.000 1.119 117 M CB 0.292 32.876 32.600 -0.027 0.000 1.377 117 M HN 0.053 nan 8.290 nan 0.000 0.415 118 S N -1.893 113.798 115.700 -0.014 0.000 2.615 118 S HA 0.180 4.629 4.470 -0.035 0.000 0.268 118 S C -0.030 174.570 174.600 0.001 0.000 1.146 118 S CA -0.488 57.708 58.200 -0.008 0.000 0.818 118 S CB 1.155 64.345 63.200 -0.016 0.000 1.111 118 S HN 0.260 nan 8.310 nan 0.000 0.465 119 E N 1.091 121.296 120.200 0.008 0.000 2.110 119 E HA -0.150 4.179 4.350 -0.035 0.000 0.193 119 E C 1.320 177.934 176.600 0.023 0.000 0.988 119 E CA 2.255 58.665 56.400 0.017 0.000 0.804 119 E CB -0.411 29.299 29.700 0.017 0.000 0.745 119 E HN 0.686 nan 8.360 nan 0.000 0.458 120 E N -0.282 119.927 120.200 0.016 0.000 2.077 120 E HA -0.105 4.224 4.350 -0.035 0.000 0.193 120 E C 2.046 178.676 176.600 0.050 0.000 0.989 120 E CA 1.199 57.614 56.400 0.025 0.000 0.800 120 E CB -0.020 29.679 29.700 -0.002 0.000 0.746 120 E HN 0.093 nan 8.360 nan 0.000 0.452 121 R N 0.141 120.653 120.500 0.019 0.000 2.153 121 R HA 0.036 4.355 4.340 -0.035 0.000 0.218 121 R C 2.245 178.580 176.300 0.058 0.000 1.072 121 R CA 0.399 56.518 56.100 0.032 0.000 0.990 121 R CB -0.644 29.635 30.300 -0.035 0.000 0.889 121 R HN 0.280 nan 8.270 nan 0.000 0.452 122 L N 1.063 122.303 121.223 0.027 0.000 2.027 122 L HA -0.155 4.164 4.340 -0.035 0.000 0.206 122 L C 2.325 179.206 176.870 0.018 0.000 1.074 122 L CA 1.612 56.456 54.840 0.008 0.000 0.745 122 L CB -0.326 41.741 42.059 0.013 0.000 0.898 122 L HN 0.128 nan 8.230 nan 0.000 0.433 123 K N -0.774 119.659 120.400 0.054 0.000 2.020 123 K HA -0.316 3.983 4.320 -0.035 0.000 0.212 123 K C 2.213 178.872 176.600 0.099 0.000 1.050 123 K CA 2.246 58.576 56.287 0.071 0.000 0.929 123 K CB -0.585 31.965 32.500 0.085 0.000 0.714 123 K HN 0.250 nan 8.250 nan 0.000 0.443 124 Y N 1.761 122.082 120.300 0.035 0.000 2.069 124 Y HA -0.356 4.174 4.550 -0.033 0.000 0.278 124 Y C 2.395 178.296 175.900 0.001 0.000 1.175 124 Y CA 2.562 60.724 58.100 0.103 0.000 1.134 124 Y CB -0.287 38.213 38.460 0.066 0.000 0.965 124 Y HN 0.103 nan 8.280 nan 0.000 0.498 125 K N -0.528 119.823 120.400 -0.081 0.000 2.044 125 K HA -0.230 4.069 4.320 -0.035 0.000 0.210 125 K C 1.907 178.178 176.600 -0.550 0.000 1.049 125 K CA 1.907 57.954 56.287 -0.400 0.000 0.927 125 K CB -0.409 31.875 32.500 -0.359 0.000 0.713 125 K HN 0.298 nan 8.250 nan 0.000 0.443 126 L N 1.714 122.768 121.223 -0.280 0.000 2.046 126 L HA -0.124 4.195 4.340 -0.035 0.000 0.208 126 L C 2.030 178.811 176.870 -0.149 0.000 1.077 126 L CA 1.754 56.501 54.840 -0.155 0.000 0.747 126 L CB -0.748 41.302 42.059 -0.014 0.000 0.896 126 L HN 0.282 nan 8.230 nan 0.000 0.432 127 E N -1.858 118.265 120.200 -0.127 0.000 2.158 127 E HA -0.204 4.124 4.350 -0.035 0.000 0.191 127 E C 2.088 178.430 176.600 -0.430 0.000 0.982 127 E CA 0.628 56.978 56.400 -0.083 0.000 0.823 127 E CB -0.158 29.645 29.700 0.171 0.000 0.766 127 E HN 0.371 nan 8.360 nan 0.000 0.468 128 F N 0.589 119.966 119.950 -0.954 0.000 2.134 128 F HA -0.243 4.262 4.527 -0.036 0.000 0.299 128 F C 1.861 177.297 175.800 -0.608 0.000 1.097 128 F CA 1.468 58.691 58.000 -1.296 0.000 1.264 128 F CB -0.136 38.186 39.000 -1.130 0.000 1.001 128 F HN 0.030 nan 8.300 nan 0.000 0.479 129 Y N 0.304 120.386 120.300 -0.364 0.000 2.165 129 Y HA -0.318 4.214 4.550 -0.030 0.000 0.286 129 Y C 2.359 178.051 175.900 -0.347 0.000 1.155 129 Y CA 0.811 58.509 58.100 -0.670 0.000 1.164 129 Y CB -0.294 37.260 38.460 -1.509 0.000 0.978 129 Y HN 0.079 nan 8.280 nan 0.000 0.513 130 D N -0.155 120.170 120.400 -0.126 0.000 2.097 130 D HA -0.156 4.463 4.640 -0.035 0.000 0.197 130 D C 2.222 178.424 176.300 -0.164 0.000 0.984 130 D CA 1.302 55.284 54.000 -0.030 0.000 0.826 130 D CB -0.482 40.312 40.800 -0.009 0.000 0.973 130 D HN 0.334 nan 8.370 nan 0.000 0.460 131 A N 0.579 123.197 122.820 -0.338 0.000 1.902 131 A HA -0.169 4.130 4.320 -0.035 0.000 0.217 131 A C 2.115 179.159 177.584 -0.900 0.000 1.181 131 A CA 1.137 52.888 52.037 -0.477 0.000 0.623 131 A CB -1.021 17.728 19.000 -0.420 0.000 0.818 131 A HN 0.285 nan 8.150 nan 0.000 0.443 132 F N 0.301 119.583 119.950 -1.114 0.000 2.134 132 F HA -0.155 4.351 4.527 -0.036 0.000 0.299 132 F C 1.762 177.223 175.800 -0.565 0.000 1.097 132 F CA 1.826 59.152 58.000 -1.124 0.000 1.264 132 F CB -0.359 38.395 39.000 -0.410 0.000 1.001 132 F HN 0.193 nan 8.300 nan 0.000 0.479 133 L N 1.031 121.930 121.223 -0.540 0.000 2.056 133 L HA -0.130 4.189 4.340 -0.035 0.000 0.207 133 L C 2.233 178.854 176.870 -0.414 0.000 1.078 133 L CA 1.828 56.372 54.840 -0.494 0.000 0.749 133 L CB -1.078 40.997 42.059 0.027 0.000 0.901 133 L HN 0.254 nan 8.230 nan 0.000 0.433 134 E N -0.724 119.284 120.200 -0.321 0.000 2.058 134 E HA -0.275 4.054 4.350 -0.035 0.000 0.194 134 E C 1.809 178.254 176.600 -0.260 0.000 0.997 134 E CA 1.440 57.704 56.400 -0.227 0.000 0.801 134 E CB -0.269 29.325 29.700 -0.177 0.000 0.746 134 E HN 0.616 nan 8.360 nan 0.000 0.450 135 D N 0.526 120.680 120.400 -0.411 0.000 2.097 135 D HA -0.132 4.487 4.640 -0.035 0.000 0.197 135 D C 2.110 178.307 176.300 -0.172 0.000 0.984 135 D CA 0.789 54.629 54.000 -0.266 0.000 0.826 135 D CB 0.084 40.694 40.800 -0.316 0.000 0.973 135 D HN 0.034 nan 8.370 nan 0.000 0.460 136 V N 1.249 120.900 119.914 -0.438 0.000 2.358 136 V HA -0.194 3.905 4.120 -0.035 0.000 0.246 136 V C 2.021 178.068 176.094 -0.077 0.000 1.047 136 V CA 1.644 63.731 62.300 -0.355 0.000 1.035 136 V CB -0.502 30.782 31.823 -0.898 0.000 0.658 136 V HN 0.166 nan 8.190 nan 0.000 0.452 137 N N 0.471 119.122 118.700 -0.082 0.000 2.061 137 N HA -0.216 4.503 4.740 -0.035 0.000 0.193 137 N C 1.991 177.513 175.510 0.020 0.000 1.030 137 N CA 1.905 54.977 53.050 0.038 0.000 0.856 137 N CB -0.655 37.836 38.487 0.006 0.000 1.023 137 N HN 0.453 nan 8.380 nan 0.000 0.424 138 R N 1.186 121.679 120.500 -0.013 0.000 2.091 138 R HA -0.118 4.201 4.340 -0.035 0.000 0.238 138 R C 1.346 177.667 176.300 0.035 0.000 1.136 138 R CA 1.201 57.304 56.100 0.005 0.000 0.959 138 R CB 0.085 30.381 30.300 -0.007 0.000 0.856 138 R HN 0.246 nan 8.270 nan 0.000 0.437 139 E N 0.614 120.854 120.200 0.066 0.000 2.028 139 E HA -0.198 4.131 4.350 -0.035 0.000 0.191 139 E C 2.011 178.669 176.600 0.097 0.000 0.988 139 E CA 1.531 57.992 56.400 0.102 0.000 0.799 139 E CB -0.259 29.554 29.700 0.188 0.000 0.755 139 E HN 0.420 nan 8.360 nan 0.000 0.447 140 R N 1.555 122.122 120.500 0.112 0.000 2.115 140 R HA -0.054 4.265 4.340 -0.035 0.000 0.226 140 R C 1.503 177.829 176.300 0.043 0.000 1.100 140 R CA 1.478 57.632 56.100 0.091 0.000 0.980 140 R CB -0.587 29.780 30.300 0.113 0.000 0.875 140 R HN -0.047 nan 8.270 nan 0.000 0.445 141 D N 0.859 121.279 120.400 0.033 0.000 2.149 141 D HA -0.164 4.455 4.640 -0.035 0.000 0.198 141 D C 1.587 177.898 176.300 0.018 0.000 0.990 141 D CA 2.023 56.031 54.000 0.014 0.000 0.839 141 D CB -0.295 40.510 40.800 0.008 0.000 0.948 141 D HN 0.506 nan 8.370 nan 0.000 0.460 142 S N -1.035 114.681 115.700 0.027 0.000 2.603 142 S HA 0.164 4.613 4.470 -0.035 0.000 0.229 142 S C 1.655 176.272 174.600 0.028 0.000 0.972 142 S CA 0.924 59.139 58.200 0.025 0.000 0.935 142 S CB 0.092 63.308 63.200 0.027 0.000 0.769 142 S HN 0.361 nan 8.310 nan 0.000 0.536 143 G N 0.734 109.554 108.800 0.032 0.000 2.176 143 G HA2 -0.190 3.749 3.960 -0.035 0.000 0.232 143 G HA3 -0.190 3.749 3.960 -0.035 0.000 0.232 143 G C 0.031 174.958 174.900 0.045 0.000 0.986 143 G CA -0.377 44.743 45.100 0.035 0.000 0.643 143 G HN 0.468 nan 8.290 nan 0.000 0.522 144 R N 0.830 121.363 120.500 0.055 0.000 2.543 144 R HA 0.339 4.658 4.340 -0.035 0.000 0.277 144 R C 0.110 176.446 176.300 0.060 0.000 1.074 144 R CA -0.548 55.589 56.100 0.063 0.000 1.076 144 R CB 0.156 30.508 30.300 0.087 0.000 0.993 144 R HN 0.278 nan 8.270 nan 0.000 0.459 145 N N 1.194 119.896 118.700 0.004 0.000 2.499 145 N HA 0.234 4.952 4.740 -0.035 0.000 0.281 145 N C -0.316 175.166 175.510 -0.046 0.000 1.098 145 N CA -0.342 52.641 53.050 -0.111 0.000 0.979 145 N CB 1.614 39.830 38.487 -0.452 0.000 1.121 145 N HN 0.334 nan 8.380 nan 0.000 0.466 146 V N -0.455 119.501 119.914 0.070 0.000 2.735 146 V HA 0.679 4.778 4.120 -0.035 0.000 0.310 146 V C -0.257 176.039 176.094 0.337 0.000 1.061 146 V CA -0.891 61.580 62.300 0.284 0.000 0.913 146 V CB 1.673 33.714 31.823 0.364 0.000 1.005 146 V HN 0.437 nan 8.190 nan 0.000 0.428 147 I N 4.359 125.194 120.570 0.441 0.000 2.433 147 I HA 0.573 4.722 4.170 -0.035 0.000 0.292 147 I C -1.183 175.286 176.117 0.587 0.000 1.001 147 I CA -0.551 61.041 61.300 0.487 0.000 1.119 147 I CB 2.040 40.250 38.000 0.350 0.000 1.289 147 I HN 0.542 nan 8.210 nan 0.000 0.438 148 I N 6.570 127.504 120.570 0.607 0.000 2.410 148 I HA 0.364 4.513 4.170 -0.035 0.000 0.286 148 I C -0.143 176.293 176.117 0.532 0.000 1.009 148 I CA -0.282 61.376 61.300 0.596 0.000 1.111 148 I CB 1.477 39.858 38.000 0.635 0.000 1.262 148 I HN 0.621 nan 8.210 nan 0.000 0.443 149 C N 3.234 122.702 119.300 0.279 0.000 2.779 149 C HA 1.080 5.519 4.460 -0.035 0.000 0.314 149 C C 0.307 175.352 174.990 0.092 0.000 1.231 149 C CA -0.129 58.836 59.018 -0.089 0.000 1.652 149 C CB 1.034 28.236 27.740 -0.897 0.000 2.198 149 C HN 1.295 nan 8.230 nan 0.000 0.483 150 G N 1.618 110.488 108.800 0.118 0.000 2.346 150 G HA2 0.193 4.132 3.960 -0.035 0.000 0.294 150 G HA3 0.193 4.132 3.960 -0.035 0.000 0.294 150 G C -1.642 173.447 174.900 0.316 0.000 1.294 150 G CA -0.560 44.622 45.100 0.137 0.000 0.962 150 G HN 1.113 nan 8.290 nan 0.000 0.508 151 N N 0.350 119.185 118.700 0.225 0.000 2.439 151 N HA 0.440 5.158 4.740 -0.035 0.000 0.243 151 N C 0.669 176.422 175.510 0.405 0.000 1.088 151 N CA -0.722 52.503 53.050 0.291 0.000 0.940 151 N CB 0.051 38.611 38.487 0.121 0.000 1.180 151 N HN 0.320 nan 8.380 nan 0.000 0.505 152 F N 2.096 122.257 119.950 0.352 0.000 2.558 152 F HA 0.139 4.644 4.527 -0.036 0.000 0.298 152 F C 1.351 177.208 175.800 0.094 0.000 1.119 152 F CA 0.072 58.135 58.000 0.105 0.000 1.451 152 F CB -0.071 38.894 39.000 -0.058 0.000 1.091 152 F HN 0.498 nan 8.300 nan 0.000 0.563 153 N N 0.432 119.315 118.700 0.305 0.000 2.741 153 N HA -0.179 4.540 4.740 -0.035 0.000 0.250 153 N C -0.703 174.919 175.510 0.187 0.000 1.115 153 N CA 1.298 54.418 53.050 0.117 0.000 0.724 153 N CB -1.367 37.088 38.487 -0.053 0.000 1.090 153 N HN 0.186 nan 8.380 nan 0.000 0.558 154 T N -0.406 114.378 114.554 0.382 0.000 2.952 154 T HA 0.623 4.952 4.350 -0.035 0.000 0.305 154 T C -0.424 174.637 174.700 0.601 0.000 1.064 154 T CA -0.218 62.157 62.100 0.457 0.000 1.008 154 T CB 2.092 71.206 68.868 0.410 0.000 1.078 154 T HN 0.276 nan 8.240 nan 0.000 0.459 155 A N 1.821 125.032 122.820 0.652 0.000 2.276 155 A HA 0.412 4.711 4.320 -0.035 0.000 0.300 155 A C 0.955 178.930 177.584 0.652 0.000 1.235 155 A CA -0.380 52.011 52.037 0.590 0.000 0.867 155 A CB -0.087 19.109 19.000 0.328 0.000 1.137 155 A HN 1.134 nan 8.150 nan 0.000 0.527 156 H N 2.706 122.069 119.070 0.488 0.000 2.253 156 H HA 0.005 4.537 4.556 -0.038 0.000 0.299 156 H C 0.630 176.167 175.328 0.349 0.000 1.064 156 H CA 1.420 57.682 56.048 0.358 0.000 1.264 156 H CB 0.192 30.142 29.762 0.313 0.000 1.371 156 H HN 0.704 nan 8.280 nan 0.000 0.493 157 R N -0.027 120.571 120.500 0.164 0.000 2.856 157 R HA 0.121 4.439 4.340 -0.035 0.000 0.258 157 R C 1.418 177.877 176.300 0.264 0.000 1.066 157 R CA -0.456 55.703 56.100 0.097 0.000 1.045 157 R CB 1.043 31.283 30.300 -0.100 0.000 1.178 157 R HN 0.357 nan 8.270 nan 0.000 0.499 158 E N 0.616 120.975 120.200 0.265 0.000 2.187 158 E HA -0.269 4.060 4.350 -0.035 0.000 0.199 158 E C 1.585 178.170 176.600 -0.025 0.000 1.004 158 E CA 1.345 57.824 56.400 0.131 0.000 0.813 158 E CB -0.129 29.648 29.700 0.128 0.000 0.736 158 E HN 0.480 nan 8.360 nan 0.000 0.468 159 I N 1.170 121.758 120.570 0.030 0.000 2.916 159 I HA -0.184 3.964 4.170 -0.035 0.000 0.267 159 I C 0.753 176.920 176.117 0.084 0.000 1.263 159 I CA 0.969 62.293 61.300 0.040 0.000 1.471 159 I CB 0.148 38.173 38.000 0.042 0.000 1.089 159 I HN -0.026 nan 8.210 nan 0.000 0.468 160 D N 1.459 121.900 120.400 0.067 0.000 2.328 160 D HA 0.184 4.803 4.640 -0.035 0.000 0.221 160 D C 0.260 176.584 176.300 0.040 0.000 1.072 160 D CA 0.350 54.427 54.000 0.128 0.000 0.850 160 D CB 0.341 41.258 40.800 0.195 0.000 0.922 160 D HN 0.366 nan 8.370 nan 0.000 0.516 161 L N -4.351 116.750 121.223 -0.203 0.000 2.506 161 L HA 0.694 5.013 4.340 -0.035 0.000 0.257 161 L C 0.608 177.134 176.870 -0.573 0.000 0.964 161 L CA -1.008 53.423 54.840 -0.683 0.000 0.836 161 L CB 1.698 42.936 42.059 -1.368 0.000 1.384 161 L HN -0.311 nan 8.230 nan 0.000 0.410 162 A N 1.812 124.163 122.820 -0.782 0.000 1.978 162 A HA 0.043 4.342 4.320 -0.035 0.000 0.220 162 A C 1.247 178.657 177.584 -0.290 0.000 1.170 162 A CA 1.159 52.986 52.037 -0.350 0.000 0.636 162 A CB -0.280 18.525 19.000 -0.325 0.000 0.810 162 A HN 0.723 nan 8.150 nan 0.000 0.448 163 R N -0.777 119.457 120.500 -0.442 0.000 2.629 163 R HA 0.185 4.504 4.340 -0.035 0.000 0.277 163 R C -2.257 173.812 176.300 -0.385 0.000 1.637 163 R CA -1.448 54.466 56.100 -0.309 0.000 1.663 163 R CB 1.082 31.270 30.300 -0.186 0.000 1.228 163 R HN 0.314 nan 8.270 nan 0.000 0.632 164 P HA -0.219 nan 4.420 nan 0.000 0.216 164 P C 1.150 178.450 177.300 0.001 0.000 1.153 164 P CA 1.102 63.972 63.100 -0.383 0.000 0.844 164 P CB 0.305 31.880 31.700 -0.208 0.000 0.787 165 K N 1.019 121.424 120.400 0.008 0.000 2.057 165 K HA -0.159 4.140 4.320 -0.035 0.000 0.207 165 K C 1.664 178.305 176.600 0.068 0.000 1.049 165 K CA 1.561 57.884 56.287 0.059 0.000 0.931 165 K CB -0.221 32.297 32.500 0.030 0.000 0.714 165 K HN 0.105 nan 8.250 nan 0.000 0.440 166 E N 0.080 120.302 120.200 0.037 0.000 2.427 166 E HA -0.070 4.258 4.350 -0.035 0.000 0.196 166 E C 0.603 177.266 176.600 0.105 0.000 1.028 166 E CA 0.428 56.863 56.400 0.059 0.000 0.864 166 E CB -0.138 29.587 29.700 0.042 0.000 0.813 166 E HN 0.341 nan 8.360 nan 0.000 0.514 167 N N 1.242 120.018 118.700 0.127 0.000 2.214 167 N HA 0.009 4.728 4.740 -0.035 0.000 0.214 167 N C 1.349 177.060 175.510 0.336 0.000 1.132 167 N CA 0.464 53.654 53.050 0.234 0.000 0.856 167 N CB 0.739 39.330 38.487 0.174 0.000 1.020 167 N HN 0.192 nan 8.380 nan 0.000 0.509 168 S N 0.742 116.594 115.700 0.254 0.000 2.400 168 S HA -0.109 4.339 4.470 -0.035 0.000 0.232 168 S C 1.350 176.025 174.600 0.125 0.000 1.025 168 S CA 1.081 59.387 58.200 0.177 0.000 0.993 168 S CB -0.100 63.164 63.200 0.107 0.000 0.808 168 S HN 0.119 nan 8.310 nan 0.000 0.478 169 N N 0.581 119.360 118.700 0.131 0.000 2.273 169 N HA 0.267 4.986 4.740 -0.035 0.000 0.231 169 N C -1.236 174.350 175.510 0.127 0.000 1.134 169 N CA -0.171 52.943 53.050 0.106 0.000 0.856 169 N CB 0.674 39.209 38.487 0.079 0.000 1.068 169 N HN 0.253 nan 8.380 nan 0.000 0.510 170 V N 0.591 120.617 119.914 0.186 0.000 2.448 170 V HA 0.310 4.409 4.120 -0.035 0.000 0.295 170 V C 0.279 176.503 176.094 0.216 0.000 1.025 170 V CA -1.071 61.348 62.300 0.198 0.000 0.859 170 V CB 1.343 33.323 31.823 0.261 0.000 0.988 170 V HN 0.198 nan 8.190 nan 0.000 0.431 171 S N 3.868 119.645 115.700 0.130 0.000 2.575 171 S HA 0.359 4.808 4.470 -0.035 0.000 0.295 171 S C 1.264 175.940 174.600 0.126 0.000 1.267 171 S CA 1.245 59.509 58.200 0.105 0.000 1.074 171 S CB -0.109 63.109 63.200 0.031 0.000 0.829 171 S HN 1.727 nan 8.310 nan 0.000 0.497 172 G N 3.686 112.615 108.800 0.214 0.000 2.428 172 G HA2 -0.174 3.765 3.960 -0.035 0.000 0.199 172 G HA3 -0.174 3.765 3.960 -0.035 0.000 0.199 172 G C 0.154 175.466 174.900 0.687 0.000 1.005 172 G CA 0.148 45.452 45.100 0.339 0.000 0.671 172 G HN 0.894 nan 8.290 nan 0.000 0.485 173 F N 1.938 122.103 119.950 0.358 0.000 2.875 173 F HA 0.550 5.056 4.527 -0.035 0.000 0.334 173 F C 0.459 176.360 175.800 0.167 0.000 1.228 173 F CA -0.938 57.214 58.000 0.254 0.000 1.094 173 F CB 0.124 39.227 39.000 0.171 0.000 1.239 173 F HN 0.056 nan 8.300 nan 0.000 0.509 174 L N 2.579 123.868 121.223 0.111 0.000 2.461 174 L HA 0.153 4.472 4.340 -0.035 0.000 0.272 174 L C -1.023 175.805 176.870 -0.070 0.000 1.197 174 L CA -1.290 53.562 54.840 0.019 0.000 0.836 174 L CB 0.338 42.440 42.059 0.071 0.000 1.105 174 L HN -0.057 nan 8.230 nan 0.000 0.477 175 P HA -0.217 nan 4.420 nan 0.000 0.216 175 P C 1.705 179.005 177.300 -0.001 0.000 1.157 175 P CA 0.946 64.000 63.100 -0.076 0.000 0.880 175 P CB 0.219 31.890 31.700 -0.048 0.000 0.791 176 V N -0.073 119.863 119.914 0.037 0.000 2.332 176 V HA -0.283 3.816 4.120 -0.035 0.000 0.248 176 V C 2.090 178.267 176.094 0.138 0.000 1.055 176 V CA 2.087 64.436 62.300 0.081 0.000 1.038 176 V CB -0.876 30.994 31.823 0.079 0.000 0.651 176 V HN 0.127 nan 8.190 nan 0.000 0.450 177 E N -0.551 119.737 120.200 0.148 0.000 2.072 177 E HA -0.197 4.131 4.350 -0.035 0.000 0.191 177 E C 2.405 179.135 176.600 0.217 0.000 0.985 177 E CA 1.246 57.785 56.400 0.231 0.000 0.801 177 E CB -0.200 29.647 29.700 0.245 0.000 0.750 177 E HN 0.557 nan 8.360 nan 0.000 0.452 178 R N 0.607 121.191 120.500 0.141 0.000 2.081 178 R HA -0.102 4.217 4.340 -0.035 0.000 0.235 178 R C 2.381 178.770 176.300 0.147 0.000 1.131 178 R CA 1.217 57.405 56.100 0.147 0.000 0.960 178 R CB -0.345 29.944 30.300 -0.018 0.000 0.856 178 R HN 0.115 nan 8.270 nan 0.000 0.436 179 A N 0.390 123.268 122.820 0.098 0.000 1.930 179 A HA -0.191 4.108 4.320 -0.035 0.000 0.217 179 A C 1.882 179.495 177.584 0.048 0.000 1.175 179 A CA 1.016 53.094 52.037 0.068 0.000 0.627 179 A CB -0.790 18.242 19.000 0.054 0.000 0.815 179 A HN 0.595 nan 8.150 nan 0.000 0.443 180 W N 0.924 122.181 121.300 -0.071 0.000 2.335 180 W HA -0.225 4.424 4.660 -0.018 0.000 0.311 180 W C 1.761 178.153 176.519 -0.211 0.000 1.213 180 W CA 2.201 59.447 57.345 -0.165 0.000 1.274 180 W CB -0.238 29.048 29.460 -0.290 0.000 1.148 180 W HN 0.310 nan 8.180 nan 0.000 0.498 181 I N 0.520 120.998 120.570 -0.153 0.000 2.208 181 I HA -0.347 3.802 4.170 -0.035 0.000 0.245 181 I C 2.136 177.958 176.117 -0.492 0.000 1.097 181 I CA 1.785 62.817 61.300 -0.448 0.000 1.363 181 I CB -0.833 36.949 38.000 -0.363 0.000 1.051 181 I HN -0.026 nan 8.210 nan 0.000 0.413 182 D N 1.070 121.341 120.400 -0.214 0.000 2.116 182 D HA -0.238 4.380 4.640 -0.035 0.000 0.193 182 D C 2.083 178.253 176.300 -0.217 0.000 0.998 182 D CA 1.444 55.387 54.000 -0.095 0.000 0.836 182 D CB -0.225 40.596 40.800 0.034 0.000 0.951 182 D HN 0.305 nan 8.370 nan 0.000 0.449 183 K N -0.270 119.960 120.400 -0.284 0.000 2.032 183 K HA -0.183 4.116 4.320 -0.035 0.000 0.209 183 K C 2.192 178.570 176.600 -0.370 0.000 1.048 183 K CA 0.923 57.032 56.287 -0.298 0.000 0.927 183 K CB -0.328 31.987 32.500 -0.309 0.000 0.712 183 K HN 0.022 nan 8.250 nan 0.000 0.441 184 F N 1.819 121.235 119.950 -0.890 0.000 2.095 184 F HA -0.171 4.337 4.527 -0.031 0.000 0.298 184 F C 1.710 177.272 175.800 -0.398 0.000 1.104 184 F CA 1.384 58.855 58.000 -0.881 0.000 1.232 184 F CB -0.441 37.560 39.000 -1.665 0.000 0.987 184 F HN 0.013 nan 8.300 nan 0.000 0.475 185 I N 0.765 120.976 120.570 -0.598 0.000 2.179 185 I HA -0.309 3.840 4.170 -0.035 0.000 0.242 185 I C 2.433 178.407 176.117 -0.238 0.000 1.088 185 I CA 1.973 63.019 61.300 -0.424 0.000 1.357 185 I CB -0.698 37.147 38.000 -0.259 0.000 1.051 185 I HN 0.285 nan 8.210 nan 0.000 0.409 186 E N 0.540 120.628 120.200 -0.187 0.000 2.338 186 E HA -0.177 4.152 4.350 -0.035 0.000 0.197 186 E C 1.518 178.042 176.600 -0.127 0.000 1.007 186 E CA 0.994 57.315 56.400 -0.132 0.000 0.849 186 E CB -0.584 29.056 29.700 -0.098 0.000 0.774 186 E HN 0.464 nan 8.360 nan 0.000 0.506 187 N N 0.746 119.379 118.700 -0.112 0.000 2.635 187 N HA -0.072 4.647 4.740 -0.035 0.000 0.191 187 N C 0.478 175.855 175.510 -0.222 0.000 1.155 187 N CA 0.967 53.977 53.050 -0.067 0.000 0.927 187 N CB 0.161 38.700 38.487 0.087 0.000 0.976 187 N HN 0.510 nan 8.380 nan 0.000 0.448 188 G N -0.116 108.494 108.800 -0.316 0.000 2.155 188 G HA2 -0.185 3.754 3.960 -0.035 0.000 0.135 188 G HA3 -0.185 3.754 3.960 -0.035 0.000 0.135 188 G C -0.820 173.627 174.900 -0.756 0.000 1.023 188 G CA -0.574 44.227 45.100 -0.500 0.000 0.688 188 G HN 0.278 nan 8.290 nan 0.000 0.499 189 Y N -1.142 119.001 120.300 -0.262 0.000 2.536 189 Y HA 0.685 5.217 4.550 -0.029 0.000 0.347 189 Y C 0.328 176.146 175.900 -0.136 0.000 1.000 189 Y CA -1.355 56.599 58.100 -0.244 0.000 1.051 189 Y CB 2.306 40.415 38.460 -0.584 0.000 1.259 189 Y HN 0.115 nan 8.280 nan 0.000 0.468 190 V N 1.380 121.419 119.914 0.208 0.000 2.459 190 V HA 0.214 4.313 4.120 -0.035 0.000 0.295 190 V C -0.633 175.516 176.094 0.092 0.000 1.029 190 V CA -0.952 61.425 62.300 0.128 0.000 0.874 190 V CB 1.708 33.558 31.823 0.045 0.000 0.985 190 V HN 0.714 nan 8.190 nan 0.000 0.438 191 D N 3.322 123.651 120.400 -0.117 0.000 2.374 191 D HA 0.066 4.685 4.640 -0.035 0.000 0.240 191 D C 1.472 177.680 176.300 -0.154 0.000 1.229 191 D CA 0.344 54.054 54.000 -0.484 0.000 0.895 191 D CB 1.563 42.201 40.800 -0.270 0.000 1.046 191 D HN 0.783 nan 8.370 nan 0.000 0.498 192 T N 1.440 115.954 114.554 -0.066 0.000 2.915 192 T HA -0.175 4.154 4.350 -0.035 0.000 0.269 192 T C 1.851 176.667 174.700 0.192 0.000 1.071 192 T CA 0.345 62.498 62.100 0.088 0.000 1.132 192 T CB -0.463 68.534 68.868 0.215 0.000 0.878 192 T HN 0.337 nan 8.240 nan 0.000 0.479 193 F N 2.823 122.821 119.950 0.080 0.000 2.102 193 F HA 0.070 4.575 4.527 -0.036 0.000 0.298 193 F C 2.233 178.087 175.800 0.090 0.000 1.105 193 F CA 0.953 59.033 58.000 0.134 0.000 1.239 193 F CB -0.184 38.854 39.000 0.062 0.000 0.991 193 F HN -0.051 nan 8.300 nan 0.000 0.474 194 R N 0.152 120.635 120.500 -0.027 0.000 2.357 194 R HA -0.049 4.270 4.340 -0.035 0.000 0.202 194 R C 1.919 178.086 176.300 -0.221 0.000 1.047 194 R CA 0.664 56.687 56.100 -0.129 0.000 1.034 194 R CB -1.075 29.224 30.300 -0.000 0.000 0.875 194 R HN 0.441 nan 8.270 nan 0.000 0.473 195 M N -1.235 118.169 119.600 -0.327 0.000 2.394 195 M HA -0.019 4.440 4.480 -0.035 0.000 0.264 195 M C 0.471 176.282 176.300 -0.816 0.000 1.073 195 M CA 1.487 56.396 55.300 -0.651 0.000 1.111 195 M CB 0.136 32.144 32.600 -0.987 0.000 1.401 195 M HN -0.014 nan 8.290 nan 0.000 0.448 196 F N -2.064 117.777 119.950 -0.181 0.000 2.834 196 F HA 0.298 4.807 4.527 -0.030 0.000 0.332 196 F C 0.436 176.077 175.800 -0.264 0.000 1.056 196 F CA -0.559 57.331 58.000 -0.183 0.000 1.178 196 F CB 0.422 39.339 39.000 -0.138 0.000 1.037 196 F HN -0.061 nan 8.300 nan 0.000 0.580 197 N N 0.154 118.681 118.700 -0.289 0.000 2.480 197 N HA 0.164 4.882 4.740 -0.035 0.000 0.289 197 N C -0.135 175.191 175.510 -0.306 0.000 1.073 197 N CA 0.185 53.004 53.050 -0.385 0.000 0.885 197 N CB 1.732 39.730 38.487 -0.815 0.000 1.421 197 N HN -0.031 nan 8.380 nan 0.000 0.503 198 S N 0.688 116.297 115.700 -0.152 0.000 2.593 198 S HA 0.247 4.695 4.470 -0.035 0.000 0.236 198 S C -0.095 174.478 174.600 -0.044 0.000 0.991 198 S CA -0.527 57.621 58.200 -0.086 0.000 0.963 198 S CB 0.253 63.413 63.200 -0.066 0.000 0.865 198 S HN 0.376 nan 8.310 nan 0.000 0.488 199 D N 4.362 124.738 120.400 -0.039 0.000 2.339 199 D HA 0.367 4.986 4.640 -0.035 0.000 0.245 199 D C -2.040 174.259 176.300 -0.001 0.000 1.115 199 D CA -1.299 52.694 54.000 -0.012 0.000 0.917 199 D CB 0.778 41.576 40.800 -0.002 0.000 1.192 199 D HN 0.211 nan 8.370 nan 0.000 0.428 200 P HA 0.177 nan 4.420 nan 0.000 0.279 200 P C 0.559 177.780 177.300 -0.132 0.000 1.282 200 P CA -0.244 62.831 63.100 -0.042 0.000 0.788 200 P CB 0.558 32.252 31.700 -0.010 0.000 1.139 201 G N -1.143 107.472 108.800 -0.309 0.000 2.143 201 G HA2 -0.165 3.774 3.960 -0.035 0.000 0.248 201 G HA3 -0.165 3.774 3.960 -0.035 0.000 0.248 201 G C -0.050 174.358 174.900 -0.820 0.000 0.991 201 G CA -0.179 44.587 45.100 -0.556 0.000 0.689 201 G HN 0.574 nan 8.290 nan 0.000 0.522 202 Q N 0.071 119.400 119.800 -0.784 0.000 2.431 202 Q HA 0.584 4.903 4.340 -0.035 0.000 0.249 202 Q C -0.409 175.276 176.000 -0.525 0.000 1.025 202 Q CA -0.120 55.426 55.803 -0.428 0.000 0.835 202 Q CB 0.556 29.317 28.738 0.040 0.000 1.207 202 Q HN 0.626 nan 8.270 nan 0.000 0.490 203 Y N -0.579 119.658 120.300 -0.104 0.000 2.598 203 Y HA 0.395 4.923 4.550 -0.036 0.000 0.340 203 Y C 1.370 176.986 175.900 -0.473 0.000 1.038 203 Y CA -0.935 56.974 58.100 -0.317 0.000 1.100 203 Y CB 2.051 40.241 38.460 -0.451 0.000 1.281 203 Y HN 0.478 nan 8.280 nan 0.000 0.488 204 T N -3.887 110.425 114.554 -0.403 0.000 2.986 204 T HA 0.106 4.435 4.350 -0.035 0.000 0.264 204 T C -0.751 173.663 174.700 -0.477 0.000 0.964 204 T CA -0.192 61.695 62.100 -0.355 0.000 0.895 204 T CB 0.186 69.003 68.868 -0.085 0.000 1.163 204 T HN 0.599 nan 8.240 nan 0.000 0.517 205 W N 0.899 121.626 121.300 -0.954 0.000 3.022 205 W HA 0.648 5.287 4.660 -0.035 0.000 0.335 205 W C -2.400 173.595 176.519 -0.873 0.000 1.133 205 W CA -1.396 55.453 57.345 -0.826 0.000 1.219 205 W CB 1.328 30.327 29.460 -0.768 0.000 1.409 205 W HN 0.065 nan 8.180 nan 0.000 0.507 206 W N 4.531 125.019 121.300 -1.354 0.000 2.998 206 W HA 0.327 4.967 4.660 -0.033 0.000 0.335 206 W C -0.103 175.351 176.519 -1.776 0.000 1.110 206 W CA -1.244 55.336 57.345 -1.276 0.000 1.230 206 W CB 1.923 31.031 29.460 -0.587 0.000 1.405 206 W HN 0.280 nan 8.180 nan 0.000 0.493 207 S N 1.511 116.435 115.700 -1.293 0.000 2.563 207 S HA -0.053 4.396 4.470 -0.035 0.000 0.294 207 S C 0.949 175.377 174.600 -0.287 0.000 1.279 207 S CA 0.353 58.169 58.200 -0.642 0.000 1.069 207 S CB 0.291 63.357 63.200 -0.224 0.000 0.828 207 S HN 0.408 nan 8.310 nan 0.000 0.497 208 Y N 3.138 123.371 120.300 -0.111 0.000 2.242 208 Y HA -0.014 4.515 4.550 -0.034 0.000 0.291 208 Y C 1.689 177.566 175.900 -0.037 0.000 1.137 208 Y CA 0.673 58.740 58.100 -0.054 0.000 1.181 208 Y CB 0.130 38.589 38.460 -0.002 0.000 0.989 208 Y HN 0.503 nan 8.280 nan 0.000 0.527 209 R N 0.729 121.314 120.500 0.142 0.000 2.590 209 R HA -0.017 4.302 4.340 -0.035 0.000 0.274 209 R C 1.249 177.578 176.300 0.047 0.000 1.061 209 R CA 1.049 57.200 56.100 0.085 0.000 1.081 209 R CB 0.295 30.646 30.300 0.086 0.000 0.984 209 R HN 0.392 nan 8.270 nan 0.000 0.448 210 T N -0.043 114.535 114.554 0.039 0.000 6.478 210 T HA -0.326 4.002 4.350 -0.035 0.000 0.314 210 T C 0.160 174.868 174.700 0.013 0.000 1.477 210 T CA 1.440 63.555 62.100 0.025 0.000 2.503 210 T CB -1.456 67.428 68.868 0.027 0.000 2.322 210 T HN 0.980 nan 8.240 nan 0.000 1.095 211 R N -1.269 119.242 120.500 0.017 0.000 3.251 211 R HA -0.190 4.129 4.340 -0.035 0.000 0.249 211 R C 1.645 177.927 176.300 -0.030 0.000 0.949 211 R CA 0.600 56.700 56.100 -0.001 0.000 0.645 211 R CB -2.087 28.208 30.300 -0.009 0.000 1.065 211 R HN 0.948 nan 8.270 nan 0.000 0.452 212 A N 0.571 123.373 122.820 -0.030 0.000 2.019 212 A HA -0.191 4.108 4.320 -0.035 0.000 0.219 212 A C 2.082 179.648 177.584 -0.030 0.000 1.164 212 A CA 1.577 53.609 52.037 -0.009 0.000 0.644 212 A CB -0.316 18.680 19.000 -0.007 0.000 0.805 212 A HN 0.545 nan 8.150 nan 0.000 0.449 213 R N 0.575 120.955 120.500 -0.199 0.000 2.081 213 R HA -0.180 4.138 4.340 -0.035 0.000 0.235 213 R C 2.091 178.112 176.300 -0.465 0.000 1.131 213 R CA 1.740 57.438 56.100 -0.670 0.000 0.960 213 R CB -0.310 29.511 30.300 -0.798 0.000 0.856 213 R HN 0.800 nan 8.270 nan 0.000 0.436 214 E N -0.036 120.017 120.200 -0.246 0.000 2.338 214 E HA -0.190 4.139 4.350 -0.035 0.000 0.197 214 E C 1.171 177.714 176.600 -0.095 0.000 1.007 214 E CA 0.831 57.133 56.400 -0.165 0.000 0.849 214 E CB -0.007 29.629 29.700 -0.107 0.000 0.774 214 E HN 0.378 nan 8.360 nan 0.000 0.506 215 R N 0.389 120.855 120.500 -0.057 0.000 2.362 215 R HA 0.100 4.419 4.340 -0.035 0.000 0.227 215 R C 0.073 176.420 176.300 0.078 0.000 0.905 215 R CA 0.228 56.332 56.100 0.008 0.000 1.067 215 R CB -0.108 30.203 30.300 0.018 0.000 1.078 215 R HN 0.062 nan 8.270 nan 0.000 0.516 216 N N 0.827 119.587 118.700 0.099 0.000 2.725 216 N HA -0.150 4.569 4.740 -0.035 0.000 0.251 216 N C -1.128 174.642 175.510 0.433 0.000 1.031 216 N CA 0.358 53.637 53.050 0.382 0.000 0.720 216 N CB -0.789 37.904 38.487 0.343 0.000 0.930 216 N HN -0.015 nan 8.380 nan 0.000 0.543 217 V N 0.528 120.624 119.914 0.304 0.000 2.174 217 V HA 0.626 4.725 4.120 -0.035 0.000 0.259 217 V C 1.337 177.441 176.094 0.016 0.000 1.261 217 V CA 0.362 62.723 62.300 0.102 0.000 1.137 217 V CB 0.404 32.263 31.823 0.060 0.000 1.290 217 V HN 0.478 nan 8.190 nan 0.000 0.486 218 G N 1.622 110.171 108.800 -0.418 0.000 3.105 218 G HA2 0.701 4.640 3.960 -0.035 0.000 0.277 218 G HA3 0.701 4.640 3.960 -0.035 0.000 0.277 218 G C -2.088 172.233 174.900 -0.966 0.000 1.375 218 G CA -0.658 44.009 45.100 -0.721 0.000 0.962 218 G HN 0.345 nan 8.290 nan 0.000 0.541 219 W N -0.799 120.077 121.300 -0.708 0.000 2.844 219 W HA 0.663 5.301 4.660 -0.037 0.000 0.340 219 W C 0.148 176.587 176.519 -0.133 0.000 1.093 219 W CA -1.127 56.032 57.345 -0.309 0.000 1.212 219 W CB 1.730 31.178 29.460 -0.019 0.000 1.422 219 W HN 0.399 nan 8.180 nan 0.000 0.515 220 R N 2.756 123.386 120.500 0.216 0.000 2.296 220 R HA 0.366 4.685 4.340 -0.035 0.000 0.327 220 R C 0.156 176.450 176.300 -0.009 0.000 1.137 220 R CA -0.012 56.087 56.100 -0.001 0.000 1.020 220 R CB -0.090 30.140 30.300 -0.117 0.000 1.110 220 R HN 0.749 nan 8.270 nan 0.000 0.499 221 L N 1.845 123.117 121.223 0.083 0.000 2.590 221 L HA 0.243 4.562 4.340 -0.035 0.000 0.227 221 L C -0.083 176.987 176.870 0.334 0.000 1.099 221 L CA 0.222 55.226 54.840 0.274 0.000 0.872 221 L CB 0.348 42.552 42.059 0.242 0.000 1.088 221 L HN 0.471 nan 8.230 nan 0.000 0.479 222 D N -0.478 119.961 120.400 0.065 0.000 2.278 222 D HA 0.454 5.073 4.640 -0.035 0.000 0.245 222 D C -1.231 175.049 176.300 -0.033 0.000 1.052 222 D CA -0.136 53.972 54.000 0.180 0.000 0.834 222 D CB 2.054 42.933 40.800 0.131 0.000 1.194 222 D HN -0.170 nan 8.370 nan 0.000 0.481 223 Y N 0.236 120.651 120.300 0.191 0.000 2.576 223 Y HA 0.451 4.981 4.550 -0.033 0.000 0.346 223 Y C -0.586 175.355 175.900 0.069 0.000 1.018 223 Y CA -1.107 57.022 58.100 0.047 0.000 1.050 223 Y CB 1.565 39.908 38.460 -0.195 0.000 1.280 223 Y HN 0.227 nan 8.280 nan 0.000 0.474 224 F N 2.225 122.307 119.950 0.219 0.000 2.402 224 F HA 0.546 5.051 4.527 -0.037 0.000 0.355 224 F C -1.004 174.876 175.800 0.133 0.000 1.123 224 F CA -0.625 57.531 58.000 0.259 0.000 1.021 224 F CB 0.697 39.813 39.000 0.194 0.000 1.160 224 F HN 0.252 nan 8.300 nan 0.000 0.451 225 F N 3.274 123.520 119.950 0.492 0.000 2.492 225 F HA 0.722 5.226 4.527 -0.038 0.000 0.327 225 F C -0.162 175.888 175.800 0.417 0.000 1.079 225 F CA -1.020 57.205 58.000 0.376 0.000 0.967 225 F CB 1.873 41.085 39.000 0.353 0.000 1.169 225 F HN 0.187 nan 8.300 nan 0.000 0.472 226 V N 0.102 120.345 119.914 0.549 0.000 3.001 226 V HA 0.574 4.673 4.120 -0.035 0.000 0.314 226 V C -0.764 175.620 176.094 0.482 0.000 1.099 226 V CA -1.215 61.398 62.300 0.521 0.000 0.989 226 V CB 1.788 33.903 31.823 0.486 0.000 1.040 226 V HN 0.783 nan 8.190 nan 0.000 0.434 227 N N 0.619 119.587 118.700 0.447 0.000 2.508 227 N HA 0.048 4.767 4.740 -0.035 0.000 0.264 227 N C 0.561 176.129 175.510 0.098 0.000 1.216 227 N CA 0.179 53.323 53.050 0.157 0.000 0.943 227 N CB 1.747 40.276 38.487 0.069 0.000 1.113 227 N HN 0.945 nan 8.380 nan 0.000 0.447 228 E N 1.109 121.267 120.200 -0.070 0.000 2.114 228 E HA -0.262 4.067 4.350 -0.035 0.000 0.199 228 E C 0.777 177.395 176.600 0.030 0.000 1.008 228 E CA 1.848 58.227 56.400 -0.036 0.000 0.810 228 E CB 0.009 29.645 29.700 -0.106 0.000 0.739 228 E HN 0.739 nan 8.360 nan 0.000 0.456 229 E N -1.298 118.932 120.200 0.050 0.000 2.409 229 E HA -0.095 4.234 4.350 -0.035 0.000 0.198 229 E C 0.961 177.685 176.600 0.207 0.000 1.024 229 E CA 0.566 57.024 56.400 0.096 0.000 0.861 229 E CB -0.098 29.651 29.700 0.081 0.000 0.788 229 E HN 0.296 nan 8.360 nan 0.000 0.521 230 F N 0.689 120.666 119.950 0.046 0.000 2.704 230 F HA 0.201 4.705 4.527 -0.039 0.000 0.304 230 F C 1.581 177.420 175.800 0.065 0.000 1.094 230 F CA -0.076 57.968 58.000 0.074 0.000 1.275 230 F CB 0.331 39.398 39.000 0.112 0.000 1.073 230 F HN -0.135 nan 8.300 nan 0.000 0.586 231 K N -0.400 120.029 120.400 0.049 0.000 2.147 231 K HA -0.055 4.244 4.320 -0.035 0.000 0.205 231 K C 2.052 178.599 176.600 -0.089 0.000 1.049 231 K CA 1.596 57.867 56.287 -0.026 0.000 0.936 231 K CB -1.108 31.388 32.500 -0.007 0.000 0.722 231 K HN 0.250 nan 8.250 nan 0.000 0.446 232 G N 1.498 110.248 108.800 -0.083 0.000 2.498 232 G HA2 -0.169 3.770 3.960 -0.035 0.000 0.219 232 G HA3 -0.169 3.770 3.960 -0.035 0.000 0.219 232 G C 1.291 176.119 174.900 -0.122 0.000 1.119 232 G CA 0.221 45.278 45.100 -0.073 0.000 0.766 232 G HN 0.169 nan 8.290 nan 0.000 0.552 233 K N 0.130 120.362 120.400 -0.281 0.000 2.361 233 K HA 0.109 4.408 4.320 -0.035 0.000 0.196 233 K C 1.088 177.523 176.600 -0.275 0.000 1.039 233 K CA -0.105 55.961 56.287 -0.368 0.000 1.001 233 K CB -0.069 31.952 32.500 -0.799 0.000 0.795 233 K HN 0.300 nan 8.250 nan 0.000 0.495 234 V N 1.328 121.133 119.914 -0.182 0.000 2.488 234 V HA 0.151 4.250 4.120 -0.035 0.000 0.277 234 V C 1.029 177.196 176.094 0.122 0.000 1.046 234 V CA -0.070 62.219 62.300 -0.019 0.000 0.986 234 V CB 1.337 33.204 31.823 0.072 0.000 0.989 234 V HN 0.094 nan 8.190 nan 0.000 0.475 235 K N 4.620 125.024 120.400 0.007 0.000 2.240 235 K HA 0.341 4.640 4.320 -0.035 0.000 0.202 235 K C 0.799 177.165 176.600 -0.390 0.000 1.053 235 K CA 0.115 56.346 56.287 -0.093 0.000 0.973 235 K CB 0.459 32.899 32.500 -0.099 0.000 0.924 235 K HN 0.725 nan 8.250 nan 0.000 0.477 236 R N -0.219 120.093 120.500 -0.314 0.000 2.673 236 R HA 0.257 4.576 4.340 -0.035 0.000 0.281 236 R C -1.637 174.673 176.300 0.017 0.000 0.991 236 R CA -0.316 55.546 56.100 -0.397 0.000 0.896 236 R CB 2.299 32.456 30.300 -0.238 0.000 1.201 236 R HN -0.097 nan 8.270 nan 0.000 0.457 237 S N 3.403 119.183 115.700 0.133 0.000 2.776 237 S HA 0.558 5.006 4.470 -0.035 0.000 0.284 237 S C -1.777 173.213 174.600 0.650 0.000 1.160 237 S CA -0.687 57.770 58.200 0.427 0.000 1.051 237 S CB 0.401 63.888 63.200 0.477 0.000 1.037 237 S HN 0.552 nan 8.310 nan 0.000 0.485 238 W N 4.481 125.927 121.300 0.244 0.000 3.047 238 W HA 0.823 5.461 4.660 -0.036 0.000 0.341 238 W C -2.055 174.552 176.519 0.146 0.000 1.225 238 W CA -1.206 56.307 57.345 0.282 0.000 1.150 238 W CB 0.624 30.166 29.460 0.137 0.000 1.470 238 W HN 0.394 nan 8.180 nan 0.000 0.578 239 I N 2.600 123.240 120.570 0.117 0.000 2.377 239 I HA 0.207 4.356 4.170 -0.035 0.000 0.293 239 I C -0.411 175.726 176.117 0.034 0.000 0.987 239 I CA -1.127 60.110 61.300 -0.105 0.000 1.185 239 I CB 1.575 39.466 38.000 -0.182 0.000 1.341 239 I HN 0.318 nan 8.210 nan 0.000 0.455 240 L N 5.856 127.037 121.223 -0.070 0.000 2.648 240 L HA 0.166 4.485 4.340 -0.035 0.000 0.238 240 L C 1.500 178.357 176.870 -0.022 0.000 1.316 240 L CA 0.488 55.335 54.840 0.011 0.000 1.241 240 L CB -0.266 41.770 42.059 -0.038 0.000 1.499 240 L HN 0.603 nan 8.230 nan 0.000 0.411 241 S N -0.667 115.069 115.700 0.061 0.000 2.400 241 S HA -0.176 4.273 4.470 -0.035 0.000 0.232 241 S C 1.295 175.875 174.600 -0.034 0.000 1.025 241 S CA 1.287 59.536 58.200 0.082 0.000 0.993 241 S CB -0.076 63.194 63.200 0.118 0.000 0.808 241 S HN 0.576 nan 8.310 nan 0.000 0.478 242 D N 0.880 121.262 120.400 -0.031 0.000 2.347 242 D HA 0.073 4.692 4.640 -0.035 0.000 0.215 242 D C 0.109 176.346 176.300 -0.106 0.000 0.976 242 D CA 0.280 54.245 54.000 -0.059 0.000 0.884 242 D CB -0.029 40.768 40.800 -0.005 0.000 0.915 242 D HN 0.188 nan 8.370 nan 0.000 0.526 243 V N 2.694 122.495 119.914 -0.189 0.000 2.406 243 V HA 0.142 4.241 4.120 -0.035 0.000 0.272 243 V C 0.494 176.418 176.094 -0.284 0.000 1.043 243 V CA -0.325 61.770 62.300 -0.340 0.000 0.915 243 V CB 1.232 32.626 31.823 -0.716 0.000 0.988 243 V HN -0.031 nan 8.190 nan 0.000 0.466 244 M N 2.752 122.275 119.600 -0.127 0.000 2.649 244 M HA 0.693 5.152 4.480 -0.035 0.000 0.294 244 M C 1.174 177.605 176.300 0.218 0.000 1.206 244 M CA -0.083 55.235 55.300 0.031 0.000 0.928 244 M CB 0.950 33.564 32.600 0.022 0.000 1.571 244 M HN 0.817 nan 8.290 nan 0.000 0.501 245 G N 0.013 108.968 108.800 0.259 0.000 2.296 245 G HA2 -0.123 3.816 3.960 -0.035 0.000 0.188 245 G HA3 -0.123 3.816 3.960 -0.035 0.000 0.188 245 G C 0.058 175.124 174.900 0.277 0.000 1.000 245 G CA 0.255 45.521 45.100 0.277 0.000 0.672 245 G HN 0.904 nan 8.290 nan 0.000 0.483 246 S N -0.319 115.612 115.700 0.385 0.000 2.596 246 S HA 0.511 4.960 4.470 -0.035 0.000 0.270 246 S C 0.364 175.146 174.600 0.303 0.000 1.155 246 S CA 0.709 59.126 58.200 0.361 0.000 0.827 246 S CB 1.449 64.854 63.200 0.343 0.000 1.130 246 S HN 0.394 nan 8.310 nan 0.000 0.467 247 D N 0.461 120.901 120.400 0.066 0.000 2.363 247 D HA 0.035 4.654 4.640 -0.035 0.000 0.220 247 D C 0.361 176.698 176.300 0.063 0.000 0.994 247 D CA 0.830 54.659 54.000 -0.284 0.000 0.890 247 D CB -0.375 39.899 40.800 -0.876 0.000 0.906 247 D HN 0.542 nan 8.370 nan 0.000 0.530 248 H N -0.381 118.914 119.070 0.375 0.000 2.525 248 H HA 0.430 4.965 4.556 -0.036 0.000 0.340 248 H C 0.339 175.952 175.328 0.475 0.000 1.168 248 H CA -0.898 55.411 56.048 0.434 0.000 1.247 248 H CB 1.893 31.884 29.762 0.381 0.000 1.568 248 H HN 0.205 nan 8.280 nan 0.000 0.536 249 C N 1.017 120.581 119.300 0.439 0.000 2.407 249 C HA 0.634 5.073 4.460 -0.035 0.000 0.366 249 C C -2.507 172.329 174.990 -0.256 0.000 1.213 249 C CA -2.394 56.645 59.018 0.035 0.000 2.011 249 C CB 1.618 29.434 27.740 0.128 0.000 2.306 249 C HN 0.480 nan 8.230 nan 0.000 0.527 250 P HA 0.526 nan 4.420 nan 0.000 0.276 250 P C -0.608 176.571 177.300 -0.203 0.000 1.244 250 P CA -0.248 62.582 63.100 -0.450 0.000 0.801 250 P CB 0.482 31.828 31.700 -0.590 0.000 1.006 251 I N -2.453 118.064 120.570 -0.087 0.000 2.892 251 I HA 0.921 5.070 4.170 -0.035 0.000 0.306 251 I C -0.380 175.620 176.117 -0.195 0.000 1.078 251 I CA -1.134 60.075 61.300 -0.151 0.000 1.032 251 I CB 2.468 40.462 38.000 -0.011 0.000 1.229 251 I HN 0.339 nan 8.210 nan 0.000 0.435 252 G N 3.269 111.617 108.800 -0.754 0.000 2.519 252 G HA2 0.717 4.656 3.960 -0.035 0.000 0.307 252 G HA3 0.717 4.656 3.960 -0.035 0.000 0.307 252 G C -1.995 172.273 174.900 -1.055 0.000 1.266 252 G CA -0.700 43.589 45.100 -1.352 0.000 0.970 252 G HN 0.632 nan 8.290 nan 0.000 0.481 253 L N 0.065 120.804 121.223 -0.806 0.000 2.464 253 L HA 0.576 4.895 4.340 -0.035 0.000 0.266 253 L C -0.781 176.066 176.870 -0.039 0.000 0.965 253 L CA -0.464 54.083 54.840 -0.489 0.000 0.833 253 L CB 2.225 43.544 42.059 -1.234 0.000 1.296 253 L HN 0.592 nan 8.230 nan 0.000 0.405 254 E N 5.791 126.067 120.200 0.128 0.000 2.165 254 E HA 0.557 4.886 4.350 -0.035 0.000 0.266 254 E C -1.059 175.530 176.600 -0.019 0.000 0.889 254 E CA -0.586 55.854 56.400 0.067 0.000 0.756 254 E CB 2.264 31.997 29.700 0.054 0.000 1.131 254 E HN 0.620 nan 8.360 nan 0.000 0.411 255 I N -0.189 120.364 120.570 -0.030 0.000 2.693 255 I HA 0.571 4.720 4.170 -0.035 0.000 0.303 255 I C -0.207 175.899 176.117 -0.017 0.000 1.025 255 I CA -0.800 60.464 61.300 -0.060 0.000 1.086 255 I CB 1.794 39.736 38.000 -0.097 0.000 1.268 255 I HN 0.481 nan 8.210 nan 0.000 0.440 256 E N 0.000 120.181 120.200 -0.031 0.000 2.725 256 E HA 0.000 4.329 4.350 -0.035 0.000 0.291 256 E CA 0.000 56.405 56.400 0.009 0.000 0.976 256 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 256 E HN 0.000 nan 8.360 nan 0.000 0.440