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 2qc5_1_A DATA FIRST_RESID -3 DATA SEQUENCE SEAWMNFYLE EFNLSIPDSG PYGITSSEDG KVWFTQHKAN KISSLDQSGR DATA SEQUENCE IKEFEVPTPD AKVMCLIVSS LGDIWFTENG ANKIGKLSKK GGFTEYPLPQ DATA SEQUENCE PDSGPYGITE GLNGDIWFTQ LNGDRIGKLT ADGTIYEYDL PNKGSYPAFI DATA SEQUENCE TLGSDNALWF TENQNNSIGR ITNTGKLEEY PLPTNAAAPV GITSGNDGAL DATA SEQUENCE WFVEIMGNKI GRITTTGEIS EYDIPTPNAR PHAITAGKNS EIWFTEWGAN DATA SEQUENCE QIGRITNDNT IQEYQLQTEN AEPHGITFGK DGSVWFALKC KIGKLNLN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -3 S HA 0.000 nan 4.470 nan 0.000 0.327 -3 S C 0.000 174.525 174.600 -0.125 0.000 1.055 -3 S CA 0.000 58.133 58.200 -0.111 0.000 1.107 -3 S CB 0.000 63.148 63.200 -0.086 0.000 0.593 -2 E N 2.172 122.242 120.200 -0.217 0.000 2.373 -2 E HA 0.506 4.856 4.350 0.001 0.000 0.263 -2 E C 1.360 177.807 176.600 -0.255 0.000 1.073 -2 E CA 0.103 56.380 56.400 -0.206 0.000 0.894 -2 E CB 0.741 30.326 29.700 -0.192 0.000 1.008 -2 E HN 0.625 nan 8.360 nan 0.000 0.420 -1 A N 3.827 126.622 122.820 -0.042 0.000 1.978 -1 A HA -0.161 4.159 4.320 0.001 0.000 0.220 -1 A C 1.757 179.511 177.584 0.283 0.000 1.170 -1 A CA 1.408 53.508 52.037 0.105 0.000 0.636 -1 A CB -0.804 18.251 19.000 0.092 0.000 0.810 -1 A HN 0.952 nan 8.150 nan 0.000 0.448 0 W N -0.942 120.507 121.300 0.248 0.000 2.421 0 W HA -0.100 4.561 4.660 0.002 0.000 0.270 0 W C 1.463 178.199 176.519 0.363 0.000 1.233 0 W CA 1.124 58.722 57.345 0.422 0.000 1.226 0 W CB -0.910 28.694 29.460 0.240 0.000 1.121 0 W HN 0.280 nan 8.180 nan 0.000 0.579 1 M N 1.138 120.488 119.600 -0.416 0.000 2.419 1 M HA -0.032 4.448 4.480 0.001 0.000 0.264 1 M C 0.552 176.787 176.300 -0.108 0.000 1.082 1 M CA 1.111 56.154 55.300 -0.427 0.000 1.119 1 M CB -0.386 31.782 32.600 -0.720 0.000 1.398 1 M HN -0.162 nan 8.290 nan 0.000 0.453 2 N N 0.452 119.192 118.700 0.065 0.000 2.321 2 N HA 0.204 4.944 4.740 0.001 0.000 0.242 2 N C -0.797 174.889 175.510 0.294 0.000 1.141 2 N CA 0.070 53.201 53.050 0.134 0.000 0.864 2 N CB 0.271 38.821 38.487 0.104 0.000 1.100 2 N HN 0.271 nan 8.380 nan 0.000 0.510 3 F N -0.147 119.895 119.950 0.154 0.000 2.620 3 F HA 0.733 5.260 4.527 -0.000 0.000 0.320 3 F C -1.277 174.642 175.800 0.199 0.000 1.069 3 F CA -1.517 56.536 58.000 0.089 0.000 0.953 3 F CB 1.150 40.119 39.000 -0.053 0.000 1.322 3 F HN -0.052 nan 8.300 nan 0.000 0.479 4 Y N 0.392 120.644 120.300 -0.080 0.000 2.552 4 Y HA 0.750 5.300 4.550 0.000 0.000 0.337 4 Y C -2.188 173.709 175.900 -0.004 0.000 1.094 4 Y CA -1.737 56.249 58.100 -0.190 0.000 1.028 4 Y CB 1.287 39.647 38.460 -0.167 0.000 1.321 4 Y HN 0.779 nan 8.280 nan 0.000 0.456 5 L N 3.205 124.475 121.223 0.078 0.000 2.325 5 L HA 0.639 4.980 4.340 0.001 0.000 0.278 5 L C -0.599 176.261 176.870 -0.017 0.000 1.023 5 L CA -0.716 54.151 54.840 0.045 0.000 0.811 5 L CB 2.052 44.205 42.059 0.158 0.000 1.249 5 L HN 0.759 nan 8.230 nan 0.000 0.431 6 E N 1.283 121.414 120.200 -0.115 0.000 2.312 6 E HA 0.469 4.819 4.350 0.001 0.000 0.267 6 E C -1.452 175.016 176.600 -0.221 0.000 0.894 6 E CA -0.810 55.475 56.400 -0.192 0.000 0.773 6 E CB 2.611 32.160 29.700 -0.253 0.000 1.241 6 E HN 0.519 nan 8.360 nan 0.000 0.432 7 E N 1.220 121.237 120.200 -0.304 0.000 2.277 7 E HA 0.549 4.899 4.350 0.001 0.000 0.266 7 E C -1.186 175.146 176.600 -0.448 0.000 0.901 7 E CA -0.830 55.444 56.400 -0.210 0.000 0.782 7 E CB 1.665 31.307 29.700 -0.095 0.000 1.228 7 E HN 0.207 nan 8.360 nan 0.000 0.424 8 F N 1.390 121.307 119.950 -0.056 0.000 2.500 8 F HA 0.318 4.845 4.527 0.000 0.000 0.349 8 F C 0.123 175.906 175.800 -0.028 0.000 1.127 8 F CA -1.048 56.938 58.000 -0.024 0.000 0.998 8 F CB 1.033 40.038 39.000 0.009 0.000 1.237 8 F HN 0.258 nan 8.300 nan 0.000 0.439 9 N N 3.226 121.976 118.700 0.085 0.000 2.453 9 N HA 0.392 5.133 4.740 0.001 0.000 0.253 9 N C -0.286 175.280 175.510 0.093 0.000 1.252 9 N CA 0.008 53.097 53.050 0.065 0.000 0.917 9 N CB 0.999 39.504 38.487 0.029 0.000 1.117 9 N HN 0.494 nan 8.380 nan 0.000 0.442 10 L N -0.042 121.230 121.223 0.081 0.000 2.335 10 L HA 0.311 4.652 4.340 0.001 0.000 0.268 10 L C 1.681 178.597 176.870 0.077 0.000 1.016 10 L CA -0.642 54.260 54.840 0.103 0.000 0.805 10 L CB 0.935 43.070 42.059 0.128 0.000 1.311 10 L HN 0.431 nan 8.230 nan 0.000 0.456 11 S N 0.296 116.041 115.700 0.075 0.000 2.368 11 S HA -0.014 4.457 4.470 0.001 0.000 0.225 11 S C 0.407 175.029 174.600 0.037 0.000 1.030 11 S CA 1.104 59.332 58.200 0.045 0.000 0.999 11 S CB -0.257 62.962 63.200 0.032 0.000 0.844 11 S HN 0.461 nan 8.310 nan 0.000 0.459 12 I N -2.130 118.466 120.570 0.044 0.000 2.846 12 I HA 0.480 4.650 4.170 0.001 0.000 0.307 12 I C -2.197 173.945 176.117 0.042 0.000 1.053 12 I CA -2.280 59.041 61.300 0.035 0.000 1.050 12 I CB 1.765 39.781 38.000 0.027 0.000 1.239 12 I HN -0.229 nan 8.210 nan 0.000 0.439 13 P HA 0.038 nan 4.420 nan 0.000 0.236 13 P C -0.133 177.195 177.300 0.045 0.000 1.177 13 P CA 0.952 64.076 63.100 0.039 0.000 0.773 13 P CB 0.129 31.848 31.700 0.032 0.000 0.878 14 D N -0.159 120.265 120.400 0.040 0.000 2.879 14 D HA 0.081 4.722 4.640 0.001 0.000 0.351 14 D C 0.958 177.269 176.300 0.019 0.000 1.239 14 D CA -0.110 53.914 54.000 0.039 0.000 0.771 14 D CB -0.072 40.750 40.800 0.036 0.000 1.176 14 D HN -0.097 nan 8.370 nan 0.000 0.496 15 S N -0.342 115.379 115.700 0.035 0.000 2.558 15 S HA 0.251 4.722 4.470 0.001 0.000 0.217 15 S C 1.613 176.194 174.600 -0.031 0.000 0.975 15 S CA 0.312 58.524 58.200 0.020 0.000 0.912 15 S CB -0.011 63.236 63.200 0.078 0.000 0.776 15 S HN 0.567 nan 8.310 nan 0.000 0.526 16 G N 2.555 111.344 108.800 -0.018 0.000 2.324 16 G HA2 -0.159 3.802 3.960 0.001 0.000 0.292 16 G HA3 -0.159 3.802 3.960 0.001 0.000 0.292 16 G C -2.621 172.418 174.900 0.231 0.000 1.079 16 G CA -0.412 44.670 45.100 -0.029 0.000 1.026 16 G HN 0.535 nan 8.290 nan 0.000 0.506 17 P HA 0.196 nan 4.420 nan 0.000 0.264 17 P C 0.034 177.581 177.300 0.412 0.000 1.193 17 P CA 0.280 63.581 63.100 0.335 0.000 0.763 17 P CB 0.801 32.614 31.700 0.188 0.000 0.810 18 Y N 3.188 123.665 120.300 0.295 0.000 3.312 18 Y HA 0.418 4.969 4.550 0.001 0.000 0.180 18 Y C 0.966 177.034 175.900 0.281 0.000 0.891 18 Y CA 0.622 58.859 58.100 0.228 0.000 1.762 18 Y CB 0.053 38.589 38.460 0.126 0.000 1.441 18 Y HN 0.389 nan 8.280 nan 0.000 0.362 19 G N 1.830 110.872 108.800 0.402 0.000 2.425 19 G HA2 0.506 4.466 3.960 0.001 0.000 0.302 19 G HA3 0.506 4.466 3.960 0.001 0.000 0.302 19 G C -1.589 173.512 174.900 0.334 0.000 1.159 19 G CA -0.357 44.942 45.100 0.331 0.000 0.865 19 G HN 0.374 nan 8.290 nan 0.000 0.515 20 I N -0.049 120.704 120.570 0.305 0.000 2.752 20 I HA 0.657 4.827 4.170 0.001 0.000 0.295 20 I C -0.670 175.605 176.117 0.263 0.000 1.219 20 I CA -0.408 61.069 61.300 0.295 0.000 1.030 20 I CB 2.548 40.689 38.000 0.236 0.000 1.259 20 I HN 0.699 nan 8.210 nan 0.000 0.423 21 T N 3.329 118.025 114.554 0.238 0.000 2.762 21 T HA 0.495 4.846 4.350 0.001 0.000 0.301 21 T C -1.630 173.160 174.700 0.150 0.000 1.299 21 T CA -0.360 61.863 62.100 0.205 0.000 1.005 21 T CB 1.809 70.806 68.868 0.215 0.000 1.377 21 T HN 0.620 nan 8.240 nan 0.000 0.504 22 S N 0.884 116.661 115.700 0.128 0.000 2.532 22 S HA 0.734 5.204 4.470 0.001 0.000 0.301 22 S C -0.553 174.122 174.600 0.126 0.000 1.083 22 S CA -0.410 57.832 58.200 0.069 0.000 1.025 22 S CB 1.523 64.747 63.200 0.040 0.000 1.056 22 S HN 0.730 nan 8.310 nan 0.000 0.494 23 S N 1.792 117.575 115.700 0.138 0.000 2.638 23 S HA 0.402 4.872 4.470 0.001 0.000 0.298 23 S C 0.562 175.213 174.600 0.085 0.000 1.111 23 S CA -0.483 57.804 58.200 0.144 0.000 1.027 23 S CB 1.092 64.451 63.200 0.265 0.000 1.064 23 S HN 0.797 nan 8.310 nan 0.000 0.525 24 E N 1.150 121.396 120.200 0.076 0.000 2.338 24 E HA -0.067 4.284 4.350 0.001 0.000 0.197 24 E C 0.931 177.560 176.600 0.049 0.000 1.007 24 E CA 0.998 57.433 56.400 0.059 0.000 0.849 24 E CB -0.089 29.645 29.700 0.057 0.000 0.774 24 E HN 0.728 nan 8.360 nan 0.000 0.506 25 D N -1.216 119.219 120.400 0.058 0.000 2.336 25 D HA 0.059 4.699 4.640 0.001 0.000 0.229 25 D C 1.297 177.608 176.300 0.019 0.000 1.061 25 D CA 0.682 54.709 54.000 0.045 0.000 0.875 25 D CB 0.010 40.848 40.800 0.062 0.000 0.904 25 D HN 0.155 nan 8.370 nan 0.000 0.525 26 G N -0.116 108.687 108.800 0.006 0.000 2.217 26 G HA2 -0.298 3.663 3.960 0.001 0.000 0.246 26 G HA3 -0.298 3.663 3.960 0.001 0.000 0.246 26 G C 0.263 175.094 174.900 -0.114 0.000 0.990 26 G CA 0.068 45.145 45.100 -0.038 0.000 0.627 26 G HN 0.471 nan 8.290 nan 0.000 0.522 27 K N 0.357 120.695 120.400 -0.103 0.000 2.295 27 K HA 0.538 4.859 4.320 0.001 0.000 0.270 27 K C 0.087 176.510 176.600 -0.295 0.000 1.011 27 K CA -0.355 55.781 56.287 -0.252 0.000 0.953 27 K CB 1.943 34.278 32.500 -0.276 0.000 0.956 27 K HN 0.025 nan 8.250 nan 0.000 0.477 28 V N 3.117 122.714 119.914 -0.529 0.000 2.427 28 V HA 0.273 4.393 4.120 0.001 0.000 0.286 28 V C -1.015 174.893 176.094 -0.309 0.000 1.034 28 V CA -0.554 61.456 62.300 -0.482 0.000 0.893 28 V CB 0.690 31.886 31.823 -1.045 0.000 0.982 28 V HN 0.640 nan 8.190 nan 0.000 0.452 29 W N 5.774 127.035 121.300 -0.065 0.000 2.666 29 W HA 0.745 5.405 4.660 0.000 0.000 0.334 29 W C -0.522 176.074 176.519 0.128 0.000 1.051 29 W CA -0.606 56.721 57.345 -0.029 0.000 1.224 29 W CB 1.776 31.193 29.460 -0.070 0.000 1.405 29 W HN 0.547 nan 8.180 nan 0.000 0.513 30 F N -0.126 119.943 119.950 0.198 0.000 2.613 30 F HA 0.786 5.313 4.527 0.001 0.000 0.310 30 F C -0.135 175.756 175.800 0.152 0.000 1.085 30 F CA -1.442 56.651 58.000 0.155 0.000 0.945 30 F CB 0.838 39.896 39.000 0.096 0.000 1.298 30 F HN 0.194 nan 8.300 nan 0.000 0.455 31 T N -0.402 114.337 114.554 0.308 0.000 2.909 31 T HA 0.509 4.859 4.350 0.001 0.000 0.286 31 T C -0.729 174.155 174.700 0.306 0.000 1.002 31 T CA -0.682 61.534 62.100 0.195 0.000 1.074 31 T CB 1.538 70.526 68.868 0.199 0.000 0.984 31 T HN 0.783 nan 8.240 nan 0.000 0.495 32 Q N 1.216 121.127 119.800 0.185 0.000 2.394 32 Q HA 0.235 4.576 4.340 0.001 0.000 0.261 32 Q C 0.351 176.414 176.000 0.105 0.000 1.023 32 Q CA -0.646 55.270 55.803 0.189 0.000 0.720 32 Q CB 1.017 29.846 28.738 0.152 0.000 1.241 32 Q HN 1.064 nan 8.270 nan 0.000 0.483 33 H N 1.010 120.145 119.070 0.108 0.000 2.470 33 H HA 0.060 4.617 4.556 0.001 0.000 0.289 33 H C 0.930 176.284 175.328 0.044 0.000 1.033 33 H CA 1.139 57.217 56.048 0.049 0.000 1.331 33 H CB 0.421 30.186 29.762 0.005 0.000 1.414 33 H HN 0.262 nan 8.280 nan 0.000 0.545 34 K N 0.458 120.570 120.400 -0.482 0.000 2.076 34 K HA 0.173 4.493 4.320 0.001 0.000 0.204 34 K C 2.395 178.942 176.600 -0.089 0.000 1.051 34 K CA 0.805 56.938 56.287 -0.256 0.000 0.949 34 K CB 0.015 32.352 32.500 -0.272 0.000 0.726 34 K HN 0.368 nan 8.250 nan 0.000 0.443 35 A N 1.315 124.098 122.820 -0.061 0.000 2.168 35 A HA -0.117 4.203 4.320 0.001 0.000 0.215 35 A C 0.611 178.185 177.584 -0.016 0.000 1.152 35 A CA 0.467 52.492 52.037 -0.020 0.000 0.716 35 A CB -0.537 18.466 19.000 0.005 0.000 0.794 35 A HN 0.592 nan 8.150 nan 0.000 0.465 36 N N -0.873 117.818 118.700 -0.014 0.000 2.756 36 N HA -0.126 4.615 4.740 0.001 0.000 0.248 36 N C -1.141 174.345 175.510 -0.041 0.000 1.062 36 N CA 0.617 53.654 53.050 -0.022 0.000 0.696 36 N CB -0.459 38.012 38.487 -0.027 0.000 0.946 36 N HN 0.404 nan 8.380 nan 0.000 0.548 37 K N 0.783 121.166 120.400 -0.029 0.000 2.328 37 K HA 0.511 4.832 4.320 0.001 0.000 0.246 37 K C -0.060 176.497 176.600 -0.071 0.000 0.955 37 K CA -0.739 55.534 56.287 -0.024 0.000 0.817 37 K CB 1.802 34.298 32.500 -0.005 0.000 1.208 37 K HN 0.041 nan 8.250 nan 0.000 0.432 38 I N 1.474 122.028 120.570 -0.026 0.000 2.354 38 I HA 0.310 4.481 4.170 0.001 0.000 0.292 38 I C -0.033 176.119 176.117 0.060 0.000 0.989 38 I CA -0.454 60.810 61.300 -0.059 0.000 1.188 38 I CB 1.176 39.098 38.000 -0.129 0.000 1.342 38 I HN 0.396 nan 8.210 nan 0.000 0.457 39 S N 3.733 119.258 115.700 -0.291 0.000 2.542 39 S HA 0.666 5.136 4.470 0.001 0.000 0.293 39 S C -0.187 173.941 174.600 -0.788 0.000 1.089 39 S CA -0.671 57.204 58.200 -0.541 0.000 0.961 39 S CB 2.246 64.861 63.200 -0.976 0.000 1.062 39 S HN 0.711 nan 8.310 nan 0.000 0.483 40 S N 1.505 116.739 115.700 -0.776 0.000 2.578 40 S HA 0.821 5.291 4.470 0.001 0.000 0.301 40 S C -1.065 173.210 174.600 -0.540 0.000 1.091 40 S CA -0.795 56.741 58.200 -1.107 0.000 1.032 40 S CB 1.272 63.377 63.200 -1.825 0.000 1.064 40 S HN 0.545 nan 8.310 nan 0.000 0.508 41 L N 2.505 123.446 121.223 -0.470 0.000 2.404 41 L HA 0.614 4.954 4.340 0.001 0.000 0.272 41 L C -0.940 175.676 176.870 -0.423 0.000 0.980 41 L CA -0.298 54.340 54.840 -0.337 0.000 0.836 41 L CB 1.415 43.297 42.059 -0.295 0.000 1.238 41 L HN 0.962 nan 8.230 nan 0.000 0.408 42 D N 2.384 122.609 120.400 -0.292 0.000 2.466 42 D HA 0.221 4.861 4.640 0.001 0.000 0.262 42 D C 0.408 176.615 176.300 -0.154 0.000 1.177 42 D CA -0.222 53.643 54.000 -0.226 0.000 1.035 42 D CB 0.758 41.465 40.800 -0.155 0.000 1.105 42 D HN 0.521 nan 8.370 nan 0.000 0.551 43 Q N -0.679 119.068 119.800 -0.088 0.000 2.364 43 Q HA 0.009 4.349 4.340 0.001 0.000 0.207 43 Q C 1.530 177.547 176.000 0.027 0.000 0.970 43 Q CA 1.365 57.159 55.803 -0.015 0.000 0.888 43 Q CB -0.387 28.348 28.738 -0.005 0.000 0.951 43 Q HN 0.545 nan 8.270 nan 0.000 0.469 44 S N -1.369 114.338 115.700 0.011 0.000 2.577 44 S HA 0.383 4.853 4.470 0.001 0.000 0.219 44 S C 1.385 176.025 174.600 0.067 0.000 0.962 44 S CA 0.054 58.276 58.200 0.038 0.000 0.921 44 S CB 0.161 63.370 63.200 0.016 0.000 0.789 44 S HN 0.467 nan 8.310 nan 0.000 0.497 45 G N 1.351 110.193 108.800 0.069 0.000 2.148 45 G HA2 -0.309 3.651 3.960 0.001 0.000 0.254 45 G HA3 -0.309 3.651 3.960 0.001 0.000 0.254 45 G C 0.063 175.004 174.900 0.068 0.000 0.981 45 G CA 0.122 45.303 45.100 0.135 0.000 0.670 45 G HN 0.697 nan 8.290 nan 0.000 0.528 46 R N -0.006 120.492 120.500 -0.003 0.000 2.340 46 R HA 0.623 4.964 4.340 0.001 0.000 0.300 46 R C 0.243 176.501 176.300 -0.070 0.000 1.069 46 R CA -0.391 55.693 56.100 -0.027 0.000 0.984 46 R CB 0.225 30.500 30.300 -0.042 0.000 1.003 46 R HN 0.274 nan 8.270 nan 0.000 0.459 47 I N 3.825 124.364 120.570 -0.050 0.000 2.377 47 I HA 0.286 4.456 4.170 0.001 0.000 0.293 47 I C -0.094 175.945 176.117 -0.130 0.000 0.987 47 I CA -0.472 60.782 61.300 -0.076 0.000 1.185 47 I CB 1.727 39.737 38.000 0.017 0.000 1.341 47 I HN 0.424 nan 8.210 nan 0.000 0.455 48 K N 6.256 126.533 120.400 -0.205 0.000 2.376 48 K HA 0.434 4.754 4.320 0.001 0.000 0.257 48 K C -0.981 175.414 176.600 -0.342 0.000 0.939 48 K CA -0.563 55.550 56.287 -0.290 0.000 0.809 48 K CB 1.303 33.631 32.500 -0.286 0.000 1.121 48 K HN 0.534 nan 8.250 nan 0.000 0.425 49 E N 3.402 123.368 120.200 -0.389 0.000 2.191 49 E HA 0.299 4.649 4.350 0.001 0.000 0.278 49 E C -1.118 175.230 176.600 -0.420 0.000 0.972 49 E CA -0.646 55.593 56.400 -0.268 0.000 0.804 49 E CB 1.183 30.794 29.700 -0.148 0.000 1.110 49 E HN 0.280 nan 8.360 nan 0.000 0.394 50 F N 1.085 121.042 119.950 0.012 0.000 2.493 50 F HA 0.208 4.736 4.527 0.000 0.000 0.329 50 F C 0.416 176.310 175.800 0.158 0.000 1.126 50 F CA -0.892 57.191 58.000 0.139 0.000 0.937 50 F CB 1.623 40.735 39.000 0.187 0.000 1.146 50 F HN 0.369 nan 8.300 nan 0.000 0.442 51 E N 2.707 123.069 120.200 0.269 0.000 2.257 51 E HA 0.303 4.653 4.350 0.001 0.000 0.278 51 E C -0.802 175.708 176.600 -0.150 0.000 1.049 51 E CA -0.407 56.032 56.400 0.065 0.000 0.876 51 E CB 0.934 30.648 29.700 0.023 0.000 1.035 51 E HN 0.435 nan 8.360 nan 0.000 0.419 52 V N 7.880 127.630 119.914 -0.272 0.000 2.485 52 V HA -0.012 4.109 4.120 0.001 0.000 0.287 52 V C -1.520 174.315 176.094 -0.431 0.000 1.022 52 V CA -0.864 61.101 62.300 -0.558 0.000 1.067 52 V CB 0.892 32.555 31.823 -0.267 0.000 0.967 52 V HN 0.797 nan 8.190 nan 0.000 0.479 53 P HA -0.057 nan 4.420 nan 0.000 0.218 53 P C 0.590 177.789 177.300 -0.168 0.000 1.148 53 P CA 0.928 63.856 63.100 -0.288 0.000 0.822 53 P CB 0.040 31.580 31.700 -0.266 0.000 0.784 54 T N 2.750 117.212 114.554 -0.153 0.000 2.749 54 T HA 0.241 4.591 4.350 0.001 0.000 0.295 54 T C -2.346 172.314 174.700 -0.067 0.000 0.936 54 T CA -1.389 60.657 62.100 -0.088 0.000 1.060 54 T CB 0.450 69.277 68.868 -0.067 0.000 0.904 54 T HN 0.028 nan 8.240 nan 0.000 0.500 55 P HA 0.138 nan 4.420 nan 0.000 0.271 55 P C -0.263 177.027 177.300 -0.016 0.000 1.218 55 P CA -0.124 62.957 63.100 -0.033 0.000 0.780 55 P CB 0.390 32.075 31.700 -0.026 0.000 0.901 56 D N 0.240 120.638 120.400 -0.004 0.000 2.708 56 D HA -0.192 4.448 4.640 0.001 0.000 0.236 56 D C 1.098 177.410 176.300 0.021 0.000 1.146 56 D CA 1.306 55.315 54.000 0.015 0.000 0.662 56 D CB -1.593 39.215 40.800 0.015 0.000 1.059 56 D HN 0.520 nan 8.370 nan 0.000 0.428 57 A N 0.379 123.211 122.820 0.020 0.000 2.119 57 A HA -0.059 4.262 4.320 0.001 0.000 0.216 57 A C 1.287 178.899 177.584 0.047 0.000 1.152 57 A CA 1.259 53.314 52.037 0.030 0.000 0.708 57 A CB -0.048 18.977 19.000 0.041 0.000 0.805 57 A HN 0.339 nan 8.150 nan 0.000 0.460 58 K N 0.019 120.456 120.400 0.062 0.000 4.418 58 K HA -0.133 4.188 4.320 0.001 0.000 0.285 58 K C -0.150 176.472 176.600 0.037 0.000 0.874 58 K CA 0.348 56.676 56.287 0.069 0.000 0.844 58 K CB -1.696 30.823 32.500 0.031 0.000 1.691 58 K HN 0.707 nan 8.250 nan 0.000 0.433 59 V N 1.261 121.223 119.914 0.079 0.000 2.555 59 V HA 0.196 4.316 4.120 0.001 0.000 0.286 59 V C 1.254 177.363 176.094 0.025 0.000 1.044 59 V CA -0.402 61.953 62.300 0.092 0.000 1.026 59 V CB 1.342 33.207 31.823 0.071 0.000 0.981 59 V HN 0.450 nan 8.190 nan 0.000 0.480 60 M N 2.899 122.474 119.600 -0.042 0.000 3.119 60 M HA 0.333 4.813 4.480 0.001 0.000 0.160 60 M C 0.645 176.971 176.300 0.043 0.000 1.675 60 M CA 0.308 55.467 55.300 -0.236 0.000 1.577 60 M CB 0.397 32.602 32.600 -0.657 0.000 0.826 60 M HN 0.710 nan 8.290 nan 0.000 0.549 61 C N 2.928 122.178 119.300 -0.084 0.000 2.459 61 C HA 0.735 5.196 4.460 0.001 0.000 0.374 61 C C 0.313 175.405 174.990 0.170 0.000 1.241 61 C CA -0.851 58.196 59.018 0.048 0.000 2.352 61 C CB 0.479 28.138 27.740 -0.134 0.000 2.490 61 C HN 0.575 nan 8.230 nan 0.000 0.583 62 L N 1.840 123.195 121.223 0.219 0.000 2.469 62 L HA 0.987 5.327 4.340 0.001 0.000 0.256 62 L C -1.105 175.900 176.870 0.224 0.000 1.006 62 L CA -0.792 54.198 54.840 0.251 0.000 0.832 62 L CB 1.682 43.891 42.059 0.250 0.000 1.421 62 L HN 0.712 nan 8.230 nan 0.000 0.410 63 I N -0.425 120.274 120.570 0.215 0.000 3.074 63 I HA 0.787 4.957 4.170 0.001 0.000 0.310 63 I C -1.079 175.107 176.117 0.115 0.000 1.153 63 I CA -1.023 60.383 61.300 0.176 0.000 0.993 63 I CB 2.112 40.220 38.000 0.180 0.000 1.237 63 I HN 0.343 nan 8.210 nan 0.000 0.443 64 V N 2.907 122.862 119.914 0.067 0.000 2.370 64 V HA 0.557 4.677 4.120 0.001 0.000 0.279 64 V C 0.595 176.736 176.094 0.078 0.000 1.029 64 V CA -0.231 62.063 62.300 -0.010 0.000 0.870 64 V CB 0.931 32.714 31.823 -0.066 0.000 0.984 64 V HN 1.023 nan 8.190 nan 0.000 0.451 65 S N 3.572 119.352 115.700 0.133 0.000 2.624 65 S HA 0.124 4.594 4.470 0.001 0.000 0.263 65 S C 1.509 176.161 174.600 0.086 0.000 1.287 65 S CA 0.156 58.440 58.200 0.141 0.000 0.990 65 S CB 1.169 64.520 63.200 0.253 0.000 0.950 65 S HN 1.014 nan 8.310 nan 0.000 0.561 66 S N 0.790 116.536 115.700 0.077 0.000 2.469 66 S HA -0.013 4.458 4.470 0.001 0.000 0.238 66 S C 1.470 176.103 174.600 0.056 0.000 0.998 66 S CA 0.645 58.882 58.200 0.061 0.000 0.957 66 S CB -0.846 62.387 63.200 0.056 0.000 0.764 66 S HN 0.667 nan 8.310 nan 0.000 0.514 67 L N 0.734 121.998 121.223 0.068 0.000 2.558 67 L HA 0.306 4.647 4.340 0.001 0.000 0.225 67 L C 1.896 178.781 176.870 0.025 0.000 1.128 67 L CA 0.406 55.278 54.840 0.054 0.000 0.868 67 L CB -0.572 41.533 42.059 0.076 0.000 1.006 67 L HN 0.591 nan 8.230 nan 0.000 0.454 68 G N -0.216 108.593 108.800 0.014 0.000 2.157 68 G HA2 -0.217 3.744 3.960 0.001 0.000 0.248 68 G HA3 -0.217 3.744 3.960 0.001 0.000 0.248 68 G C -0.103 174.717 174.900 -0.134 0.000 0.979 68 G CA -0.129 44.946 45.100 -0.041 0.000 0.650 68 G HN 0.336 nan 8.290 nan 0.000 0.529 69 D N 0.622 120.964 120.400 -0.097 0.000 2.304 69 D HA 0.435 5.076 4.640 0.001 0.000 0.247 69 D C 0.836 176.956 176.300 -0.299 0.000 1.089 69 D CA -0.051 53.802 54.000 -0.245 0.000 0.910 69 D CB 1.051 41.721 40.800 -0.217 0.000 1.199 69 D HN 0.092 nan 8.370 nan 0.000 0.426 70 I N 1.582 121.836 120.570 -0.527 0.000 2.304 70 I HA 0.207 4.378 4.170 0.001 0.000 0.291 70 I C -0.281 175.695 176.117 -0.234 0.000 1.018 70 I CA -0.690 60.343 61.300 -0.445 0.000 1.260 70 I CB -0.287 37.228 38.000 -0.808 0.000 1.390 70 I HN 0.192 nan 8.210 nan 0.000 0.475 71 W N 7.966 129.256 121.300 -0.017 0.000 2.520 71 W HA 0.622 5.282 4.660 0.000 0.000 0.323 71 W C -0.206 176.392 176.519 0.130 0.000 1.062 71 W CA -0.396 56.951 57.345 0.003 0.000 1.215 71 W CB 1.483 30.920 29.460 -0.039 0.000 1.340 71 W HN 0.381 nan 8.180 nan 0.000 0.516 72 F N -0.388 119.679 119.950 0.195 0.000 2.662 72 F HA 0.773 5.300 4.527 0.001 0.000 0.312 72 F C -0.308 175.528 175.800 0.061 0.000 1.113 72 F CA -1.546 56.518 58.000 0.106 0.000 0.951 72 F CB 0.858 39.899 39.000 0.068 0.000 1.344 72 F HN 0.163 nan 8.300 nan 0.000 0.462 73 T N -1.557 113.086 114.554 0.149 0.000 2.837 73 T HA 0.444 4.795 4.350 0.001 0.000 0.285 73 T C -0.692 174.059 174.700 0.086 0.000 0.984 73 T CA -0.737 61.359 62.100 -0.006 0.000 1.049 73 T CB 1.482 70.323 68.868 -0.045 0.000 0.947 73 T HN 0.731 nan 8.240 nan 0.000 0.472 74 E N 2.526 122.730 120.200 0.007 0.000 2.136 74 E HA 0.119 4.470 4.350 0.001 0.000 0.246 74 E C 0.938 177.542 176.600 0.006 0.000 1.017 74 E CA -0.392 56.038 56.400 0.050 0.000 0.883 74 E CB 0.362 30.080 29.700 0.030 0.000 1.199 74 E HN 0.699 nan 8.360 nan 0.000 0.447 75 N N 2.550 121.254 118.700 0.006 0.000 2.223 75 N HA -0.128 4.612 4.740 0.001 0.000 0.185 75 N C 1.481 177.005 175.510 0.023 0.000 1.016 75 N CA 1.223 54.283 53.050 0.018 0.000 0.863 75 N CB 0.193 38.688 38.487 0.013 0.000 0.983 75 N HN 0.453 nan 8.380 nan 0.000 0.429 76 G N -0.889 107.922 108.800 0.019 0.000 2.683 76 G HA2 0.239 4.200 3.960 0.001 0.000 0.213 76 G HA3 0.239 4.200 3.960 0.001 0.000 0.213 76 G C 1.091 175.998 174.900 0.012 0.000 1.142 76 G CA 0.566 45.679 45.100 0.021 0.000 0.793 76 G HN 0.415 nan 8.290 nan 0.000 0.534 77 A N -0.128 122.695 122.820 0.004 0.000 2.469 77 A HA 0.412 4.732 4.320 0.001 0.000 0.245 77 A C 0.924 178.497 177.584 -0.020 0.000 1.221 77 A CA 0.478 52.510 52.037 -0.008 0.000 0.946 77 A CB -0.126 18.867 19.000 -0.012 0.000 1.049 77 A HN 0.300 nan 8.150 nan 0.000 0.529 78 N N -0.548 118.141 118.700 -0.020 0.000 2.780 78 N HA -0.146 4.594 4.740 0.001 0.000 0.247 78 N C -0.709 174.767 175.510 -0.057 0.000 1.076 78 N CA 1.330 54.363 53.050 -0.028 0.000 0.688 78 N CB -1.280 37.197 38.487 -0.016 0.000 0.957 78 N HN 0.665 nan 8.380 nan 0.000 0.551 79 K N -0.163 120.185 120.400 -0.086 0.000 2.512 79 K HA 0.523 4.844 4.320 0.001 0.000 0.263 79 K C -0.592 175.889 176.600 -0.198 0.000 0.966 79 K CA -0.983 55.233 56.287 -0.118 0.000 0.851 79 K CB 1.487 33.930 32.500 -0.094 0.000 1.395 79 K HN -0.059 nan 8.250 nan 0.000 0.440 80 I N 1.452 121.894 120.570 -0.212 0.000 2.392 80 I HA 0.355 4.525 4.170 0.001 0.000 0.295 80 I C 0.651 176.623 176.117 -0.242 0.000 0.985 80 I CA -0.323 60.824 61.300 -0.256 0.000 1.221 80 I CB 1.093 38.931 38.000 -0.270 0.000 1.366 80 I HN 0.711 nan 8.210 nan 0.000 0.467 81 G N 4.714 113.085 108.800 -0.715 0.000 2.417 81 G HA2 0.571 4.532 3.960 0.001 0.000 0.334 81 G HA3 0.571 4.532 3.960 0.001 0.000 0.334 81 G C -0.855 173.470 174.900 -0.958 0.000 1.150 81 G CA -0.543 43.862 45.100 -1.159 0.000 0.923 81 G HN 0.574 nan 8.290 nan 0.000 0.485 82 K N 1.341 121.383 120.400 -0.596 0.000 2.471 82 K HA 0.463 4.783 4.320 0.001 0.000 0.252 82 K C -1.718 174.658 176.600 -0.373 0.000 0.938 82 K CA -0.826 54.989 56.287 -0.786 0.000 0.796 82 K CB 1.966 33.740 32.500 -1.210 0.000 1.161 82 K HN 0.323 nan 8.250 nan 0.000 0.425 83 L N 4.396 125.364 121.223 -0.425 0.000 2.276 83 L HA 0.324 4.664 4.340 0.001 0.000 0.286 83 L C -0.356 176.139 176.870 -0.625 0.000 1.024 83 L CA 0.046 54.472 54.840 -0.690 0.000 0.826 83 L CB 1.218 42.722 42.059 -0.924 0.000 1.211 83 L HN 0.714 nan 8.230 nan 0.000 0.422 84 S N 3.097 118.498 115.700 -0.497 0.000 2.573 84 S HA 0.077 4.548 4.470 0.001 0.000 0.277 84 S C 1.200 175.607 174.600 -0.323 0.000 1.346 84 S CA -0.086 57.902 58.200 -0.353 0.000 1.034 84 S CB 0.594 63.655 63.200 -0.233 0.000 0.879 84 S HN 0.801 nan 8.310 nan 0.000 0.528 85 K N 1.389 121.652 120.400 -0.228 0.000 2.173 85 K HA -0.181 4.139 4.320 0.001 0.000 0.207 85 K C 1.790 178.325 176.600 -0.109 0.000 1.046 85 K CA 1.513 57.706 56.287 -0.158 0.000 0.929 85 K CB -0.171 32.277 32.500 -0.086 0.000 0.720 85 K HN 0.620 nan 8.250 nan 0.000 0.453 86 K N -1.382 118.955 120.400 -0.106 0.000 2.288 86 K HA -0.052 4.268 4.320 0.001 0.000 0.201 86 K C 0.958 177.520 176.600 -0.064 0.000 1.048 86 K CA 1.000 57.248 56.287 -0.065 0.000 0.956 86 K CB 0.304 32.772 32.500 -0.054 0.000 0.746 86 K HN 0.502 nan 8.250 nan 0.000 0.461 87 G N 0.503 109.212 108.800 -0.153 0.000 2.154 87 G HA2 -0.159 3.802 3.960 0.001 0.000 0.186 87 G HA3 -0.159 3.802 3.960 0.001 0.000 0.186 87 G C 0.121 174.913 174.900 -0.180 0.000 1.000 87 G CA -0.246 44.763 45.100 -0.152 0.000 0.664 87 G HN 0.460 nan 8.290 nan 0.000 0.513 88 G N -0.451 108.219 108.800 -0.215 0.000 2.400 88 G HA2 0.662 4.622 3.960 0.001 0.000 0.333 88 G HA3 0.662 4.622 3.960 0.001 0.000 0.333 88 G C -0.488 174.247 174.900 -0.275 0.000 1.143 88 G CA -0.971 44.028 45.100 -0.167 0.000 0.914 88 G HN 0.187 nan 8.290 nan 0.000 0.480 89 F N 0.594 120.500 119.950 -0.073 0.000 2.384 89 F HA 0.487 5.015 4.527 0.001 0.000 0.338 89 F C 1.038 176.743 175.800 -0.159 0.000 1.103 89 F CA 0.055 57.995 58.000 -0.101 0.000 1.157 89 F CB 2.118 41.099 39.000 -0.032 0.000 1.167 89 F HN 0.221 nan 8.300 nan 0.000 0.529 90 T N 2.465 117.001 114.554 -0.031 0.000 2.893 90 T HA 0.500 4.850 4.350 0.001 0.000 0.291 90 T C -0.908 173.587 174.700 -0.341 0.000 1.028 90 T CA -0.953 61.007 62.100 -0.233 0.000 0.995 90 T CB 1.696 70.358 68.868 -0.343 0.000 1.051 90 T HN 0.455 nan 8.240 nan 0.000 0.470 91 E N 0.792 120.715 120.200 -0.462 0.000 2.288 91 E HA 0.454 4.804 4.350 0.001 0.000 0.268 91 E C -1.570 174.697 176.600 -0.555 0.000 0.885 91 E CA -0.828 55.329 56.400 -0.406 0.000 0.767 91 E CB 2.108 31.677 29.700 -0.219 0.000 1.220 91 E HN 0.584 nan 8.360 nan 0.000 0.427 92 Y N 1.137 121.365 120.300 -0.120 0.000 2.426 92 Y HA 0.293 4.844 4.550 0.001 0.000 0.325 92 Y C -2.370 173.459 175.900 -0.119 0.000 0.989 92 Y CA -2.632 55.411 58.100 -0.095 0.000 1.284 92 Y CB 1.157 39.578 38.460 -0.064 0.000 1.104 92 Y HN 0.300 nan 8.280 nan 0.000 0.481 93 P HA 0.049 nan 4.420 nan 0.000 0.268 93 P C -0.221 177.074 177.300 -0.008 0.000 1.204 93 P CA 0.088 63.176 63.100 -0.021 0.000 0.768 93 P CB 0.842 32.523 31.700 -0.031 0.000 0.842 94 L N 5.927 127.136 121.223 -0.024 0.000 2.436 94 L HA 0.196 4.537 4.340 0.001 0.000 0.265 94 L C -0.708 176.158 176.870 -0.006 0.000 1.168 94 L CA -1.495 53.343 54.840 -0.003 0.000 0.815 94 L CB 0.657 42.723 42.059 0.012 0.000 1.109 94 L HN 0.376 nan 8.230 nan 0.000 0.462 95 P HA -0.089 nan 4.420 nan 0.000 0.219 95 P C -0.238 177.046 177.300 -0.027 0.000 1.150 95 P CA 1.092 64.174 63.100 -0.030 0.000 0.814 95 P CB 0.408 32.076 31.700 -0.053 0.000 0.787 96 Q N 1.069 120.859 119.800 -0.017 0.000 2.312 96 Q HA 0.395 4.736 4.340 0.001 0.000 0.263 96 Q C -2.426 173.567 176.000 -0.011 0.000 0.995 96 Q CA -2.650 53.142 55.803 -0.018 0.000 0.853 96 Q CB 1.466 30.190 28.738 -0.023 0.000 1.300 96 Q HN 0.130 nan 8.270 nan 0.000 0.448 97 P HA -0.086 nan 4.420 nan 0.000 0.269 97 P C -0.537 176.757 177.300 -0.009 0.000 1.215 97 P CA 0.151 63.245 63.100 -0.011 0.000 0.780 97 P CB 0.441 32.134 31.700 -0.012 0.000 0.898 98 D N -0.089 120.308 120.400 -0.005 0.000 2.751 98 D HA -0.122 4.519 4.640 0.001 0.000 0.233 98 D C 0.706 177.004 176.300 -0.004 0.000 1.149 98 D CA 0.917 54.915 54.000 -0.003 0.000 0.682 98 D CB -1.798 38.999 40.800 -0.005 0.000 1.068 98 D HN 0.291 nan 8.370 nan 0.000 0.429 99 S N -0.827 114.876 115.700 0.006 0.000 2.453 99 S HA 0.137 4.607 4.470 0.001 0.000 0.231 99 S C 1.637 176.254 174.600 0.029 0.000 1.005 99 S CA 0.697 58.907 58.200 0.016 0.000 0.949 99 S CB 0.278 63.507 63.200 0.047 0.000 0.774 99 S HN 0.815 nan 8.310 nan 0.000 0.510 100 G N 3.448 112.270 108.800 0.037 0.000 2.359 100 G HA2 -0.197 3.763 3.960 0.001 0.000 0.298 100 G HA3 -0.197 3.763 3.960 0.001 0.000 0.298 100 G C -2.536 172.435 174.900 0.118 0.000 1.030 100 G CA -0.376 44.764 45.100 0.067 0.000 1.149 100 G HN 0.384 nan 8.290 nan 0.000 0.512 101 P HA 0.122 nan 4.420 nan 0.000 0.266 101 P C -0.016 177.382 177.300 0.164 0.000 1.195 101 P CA 0.394 63.576 63.100 0.136 0.000 0.768 101 P CB 1.200 32.880 31.700 -0.033 0.000 0.838 102 Y N 2.508 122.840 120.300 0.053 0.000 3.284 102 Y HA 0.354 4.904 4.550 0.000 0.000 0.165 102 Y C 1.271 177.149 175.900 -0.038 0.000 0.881 102 Y CA 0.685 58.782 58.100 -0.005 0.000 1.837 102 Y CB 0.094 38.555 38.460 0.001 0.000 1.398 102 Y HN 0.434 nan 8.280 nan 0.000 0.336 103 G N 1.780 110.695 108.800 0.191 0.000 2.476 103 G HA2 0.449 4.409 3.960 0.001 0.000 0.269 103 G HA3 0.449 4.409 3.960 0.001 0.000 0.269 103 G C -1.444 173.547 174.900 0.152 0.000 1.195 103 G CA -0.157 44.978 45.100 0.058 0.000 0.843 103 G HN 0.359 nan 8.290 nan 0.000 0.545 104 I N -0.044 120.614 120.570 0.145 0.000 2.775 104 I HA 0.649 4.819 4.170 0.001 0.000 0.295 104 I C -0.677 175.559 176.117 0.200 0.000 1.287 104 I CA -0.376 61.045 61.300 0.201 0.000 1.029 104 I CB 2.555 40.655 38.000 0.167 0.000 1.282 104 I HN 0.709 nan 8.210 nan 0.000 0.426 105 T N 4.566 119.241 114.554 0.202 0.000 2.802 105 T HA 0.276 4.627 4.350 0.001 0.000 0.311 105 T C -1.697 173.087 174.700 0.140 0.000 1.405 105 T CA -0.499 61.706 62.100 0.175 0.000 1.016 105 T CB 1.671 70.653 68.868 0.190 0.000 1.352 105 T HN 0.721 nan 8.240 nan 0.000 0.498 106 E N 0.989 121.249 120.200 0.100 0.000 2.283 106 E HA 0.591 4.942 4.350 0.001 0.000 0.278 106 E C 0.447 177.125 176.600 0.130 0.000 1.027 106 E CA -0.413 56.027 56.400 0.067 0.000 0.843 106 E CB 0.878 30.596 29.700 0.030 0.000 1.062 106 E HN 0.731 nan 8.360 nan 0.000 0.401 107 G N 3.824 112.756 108.800 0.219 0.000 3.075 107 G HA2 0.346 4.306 3.960 0.001 0.000 0.156 107 G HA3 0.346 4.306 3.960 0.001 0.000 0.156 107 G C -0.371 174.606 174.900 0.129 0.000 1.403 107 G CA -0.651 44.563 45.100 0.190 0.000 1.033 107 G HN 0.485 nan 8.290 nan 0.000 0.589 108 L N -0.331 120.978 121.223 0.144 0.000 2.375 108 L HA 0.326 4.667 4.340 0.001 0.000 0.268 108 L C 0.355 177.271 176.870 0.077 0.000 1.058 108 L CA -0.321 54.573 54.840 0.089 0.000 0.803 108 L CB 1.168 43.272 42.059 0.075 0.000 1.212 108 L HN 0.777 nan 8.230 nan 0.000 0.451 109 N N 0.938 119.668 118.700 0.049 0.000 2.714 109 N HA -0.219 4.522 4.740 0.001 0.000 0.250 109 N C 0.767 176.289 175.510 0.019 0.000 1.117 109 N CA 0.550 53.620 53.050 0.033 0.000 0.719 109 N CB -0.936 37.569 38.487 0.030 0.000 1.081 109 N HN 1.117 nan 8.380 nan 0.000 0.557 110 G N -1.267 107.542 108.800 0.015 0.000 2.179 110 G HA2 -0.313 3.648 3.960 0.001 0.000 0.260 110 G HA3 -0.313 3.648 3.960 0.001 0.000 0.260 110 G C -0.227 174.616 174.900 -0.094 0.000 0.977 110 G CA 0.251 45.340 45.100 -0.018 0.000 0.641 110 G HN 0.500 nan 8.290 nan 0.000 0.533 111 D N 0.736 121.102 120.400 -0.056 0.000 2.488 111 D HA 0.348 4.988 4.640 0.001 0.000 0.238 111 D C 0.811 177.010 176.300 -0.168 0.000 1.138 111 D CA 0.399 54.324 54.000 -0.125 0.000 0.873 111 D CB 0.676 41.476 40.800 -0.001 0.000 1.183 111 D HN 0.158 nan 8.370 nan 0.000 0.458 112 I N 2.382 122.731 120.570 -0.369 0.000 2.389 112 I HA 0.258 4.429 4.170 0.001 0.000 0.288 112 I C -0.383 175.627 176.117 -0.178 0.000 0.999 112 I CA -0.663 60.421 61.300 -0.360 0.000 1.129 112 I CB 0.687 38.162 38.000 -0.875 0.000 1.288 112 I HN 0.251 nan 8.210 nan 0.000 0.444 113 W N 7.513 128.783 121.300 -0.051 0.000 2.570 113 W HA 0.652 5.313 4.660 0.001 0.000 0.337 113 W C -0.333 176.252 176.519 0.110 0.000 1.067 113 W CA -0.402 56.929 57.345 -0.023 0.000 1.229 113 W CB 1.568 30.996 29.460 -0.054 0.000 1.355 113 W HN 0.334 nan 8.180 nan 0.000 0.555 114 F N -0.545 119.504 119.950 0.164 0.000 2.668 114 F HA 0.755 5.282 4.527 0.001 0.000 0.309 114 F C -0.270 175.557 175.800 0.045 0.000 1.117 114 F CA -1.454 56.596 58.000 0.084 0.000 0.951 114 F CB 0.739 39.752 39.000 0.022 0.000 1.323 114 F HN 0.228 nan 8.300 nan 0.000 0.451 115 T N -0.766 113.904 114.554 0.193 0.000 2.928 115 T HA 0.543 4.893 4.350 0.001 0.000 0.284 115 T C -0.848 173.971 174.700 0.200 0.000 1.008 115 T CA -0.746 61.388 62.100 0.057 0.000 1.057 115 T CB 1.621 70.530 68.868 0.068 0.000 1.018 115 T HN 0.768 nan 8.240 nan 0.000 0.493 116 Q N 1.847 121.698 119.800 0.085 0.000 2.413 116 Q HA 0.326 4.667 4.340 0.001 0.000 0.258 116 Q C 0.482 176.493 176.000 0.018 0.000 1.037 116 Q CA -0.606 55.259 55.803 0.103 0.000 0.764 116 Q CB 1.785 30.572 28.738 0.082 0.000 1.217 116 Q HN 0.637 nan 8.270 nan 0.000 0.490 117 L N 3.140 124.387 121.223 0.040 0.000 2.046 117 L HA -0.197 4.143 4.340 0.001 0.000 0.208 117 L C 1.241 177.991 176.870 -0.201 0.000 1.077 117 L CA 2.078 56.895 54.840 -0.038 0.000 0.747 117 L CB 0.040 42.091 42.059 -0.013 0.000 0.896 117 L HN 0.598 nan 8.230 nan 0.000 0.432 118 N N -0.948 117.664 118.700 -0.148 0.000 2.392 118 N HA 0.038 4.779 4.740 0.001 0.000 0.177 118 N C 1.671 177.087 175.510 -0.157 0.000 1.066 118 N CA 0.917 53.839 53.050 -0.214 0.000 0.895 118 N CB -0.090 38.333 38.487 -0.107 0.000 0.988 118 N HN 0.476 nan 8.380 nan 0.000 0.457 119 G N 0.851 109.596 108.800 -0.091 0.000 2.484 119 G HA2 -0.148 3.812 3.960 0.001 0.000 0.218 119 G HA3 -0.148 3.812 3.960 0.001 0.000 0.218 119 G C 0.141 174.991 174.900 -0.082 0.000 1.130 119 G CA 0.131 45.192 45.100 -0.066 0.000 0.784 119 G HN 0.135 nan 8.290 nan 0.000 0.543 120 D N -0.127 120.209 120.400 -0.106 0.000 2.689 120 D HA -0.141 4.499 4.640 0.001 0.000 0.237 120 D C 0.608 176.872 176.300 -0.060 0.000 1.148 120 D CA 1.411 55.360 54.000 -0.085 0.000 0.656 120 D CB -0.800 39.950 40.800 -0.083 0.000 1.050 120 D HN 0.776 nan 8.370 nan 0.000 0.426 121 R N -1.610 118.844 120.500 -0.077 0.000 2.752 121 R HA 0.703 5.044 4.340 0.001 0.000 0.271 121 R C -1.063 175.142 176.300 -0.159 0.000 1.026 121 R CA -1.049 54.999 56.100 -0.087 0.000 0.901 121 R CB 1.228 31.486 30.300 -0.070 0.000 1.243 121 R HN -0.110 nan 8.270 nan 0.000 0.463 122 I N 0.945 121.418 120.570 -0.162 0.000 2.441 122 I HA 0.520 4.690 4.170 0.001 0.000 0.295 122 I C 0.419 176.369 176.117 -0.278 0.000 0.994 122 I CA -0.436 60.719 61.300 -0.241 0.000 1.144 122 I CB 1.418 39.307 38.000 -0.185 0.000 1.314 122 I HN 0.899 nan 8.210 nan 0.000 0.445 123 G N 4.415 112.721 108.800 -0.824 0.000 2.432 123 G HA2 0.595 4.555 3.960 0.001 0.000 0.331 123 G HA3 0.595 4.555 3.960 0.001 0.000 0.331 123 G C -0.989 173.279 174.900 -1.054 0.000 1.170 123 G CA -0.570 43.800 45.100 -1.217 0.000 0.943 123 G HN 0.558 nan 8.290 nan 0.000 0.483 124 K N 1.046 121.006 120.400 -0.734 0.000 2.426 124 K HA 0.503 4.824 4.320 0.001 0.000 0.254 124 K C -1.676 174.717 176.600 -0.346 0.000 0.936 124 K CA -0.810 54.962 56.287 -0.859 0.000 0.801 124 K CB 1.815 33.560 32.500 -1.259 0.000 1.139 124 K HN 0.299 nan 8.250 nan 0.000 0.424 125 L N 4.708 125.762 121.223 -0.280 0.000 2.280 125 L HA 0.394 4.734 4.340 0.001 0.000 0.287 125 L C -0.280 176.419 176.870 -0.284 0.000 1.023 125 L CA 0.099 54.802 54.840 -0.229 0.000 0.819 125 L CB 1.168 43.062 42.059 -0.276 0.000 1.212 125 L HN 0.821 nan 8.230 nan 0.000 0.420 126 T N 1.429 115.887 114.554 -0.159 0.000 2.862 126 T HA 0.614 4.965 4.350 0.001 0.000 0.276 126 T C 1.362 176.010 174.700 -0.087 0.000 0.974 126 T CA -0.140 61.900 62.100 -0.099 0.000 0.966 126 T CB 1.091 69.979 68.868 0.032 0.000 1.072 126 T HN 0.653 nan 8.240 nan 0.000 0.538 127 A N 1.195 123.991 122.820 -0.039 0.000 1.927 127 A HA -0.163 4.157 4.320 0.001 0.000 0.220 127 A C 1.892 179.493 177.584 0.029 0.000 1.185 127 A CA 2.172 54.210 52.037 0.003 0.000 0.639 127 A CB -1.225 17.786 19.000 0.018 0.000 0.820 127 A HN 0.998 nan 8.150 nan 0.000 0.451 128 D N -1.904 118.511 120.400 0.025 0.000 2.336 128 D HA 0.259 4.900 4.640 0.001 0.000 0.229 128 D C 1.112 177.438 176.300 0.043 0.000 1.061 128 D CA 1.027 55.051 54.000 0.040 0.000 0.875 128 D CB -0.626 40.194 40.800 0.034 0.000 0.904 128 D HN 0.928 nan 8.370 nan 0.000 0.525 129 G N -0.356 108.444 108.800 -0.001 0.000 2.176 129 G HA2 -0.257 3.704 3.960 0.001 0.000 0.253 129 G HA3 -0.257 3.704 3.960 0.001 0.000 0.253 129 G C 0.354 175.210 174.900 -0.074 0.000 0.979 129 G CA 0.321 45.403 45.100 -0.031 0.000 0.641 129 G HN 0.468 nan 8.290 nan 0.000 0.530 130 T N 1.233 115.728 114.554 -0.097 0.000 2.901 130 T HA 0.535 4.886 4.350 0.001 0.000 0.301 130 T C 0.700 175.223 174.700 -0.296 0.000 1.012 130 T CA 0.264 62.234 62.100 -0.217 0.000 1.135 130 T CB 1.522 70.230 68.868 -0.267 0.000 0.936 130 T HN 0.323 nan 8.240 nan 0.000 0.539 131 I N 3.100 123.451 120.570 -0.364 0.000 2.354 131 I HA 0.358 4.529 4.170 0.001 0.000 0.292 131 I C -0.785 175.005 176.117 -0.545 0.000 0.989 131 I CA -0.881 60.242 61.300 -0.294 0.000 1.188 131 I CB 0.908 38.851 38.000 -0.094 0.000 1.342 131 I HN 0.598 nan 8.210 nan 0.000 0.457 132 Y N 4.300 124.432 120.300 -0.281 0.000 2.409 132 Y HA 0.492 5.042 4.550 0.001 0.000 0.339 132 Y C 0.080 175.616 175.900 -0.607 0.000 1.033 132 Y CA -0.726 57.123 58.100 -0.418 0.000 1.094 132 Y CB 1.458 39.663 38.460 -0.424 0.000 1.210 132 Y HN 0.478 nan 8.280 nan 0.000 0.456 133 E N 1.860 121.726 120.200 -0.557 0.000 2.277 133 E HA 0.486 4.837 4.350 0.001 0.000 0.266 133 E C -1.848 174.277 176.600 -0.791 0.000 0.901 133 E CA -1.145 54.922 56.400 -0.555 0.000 0.782 133 E CB 2.304 31.837 29.700 -0.278 0.000 1.228 133 E HN 0.503 nan 8.360 nan 0.000 0.424 134 Y N 0.419 120.665 120.300 -0.090 0.000 2.354 134 Y HA 0.223 4.774 4.550 0.001 0.000 0.330 134 Y C -0.598 175.263 175.900 -0.064 0.000 1.011 134 Y CA -1.188 56.880 58.100 -0.052 0.000 1.099 134 Y CB 1.411 39.859 38.460 -0.020 0.000 1.179 134 Y HN 0.332 nan 8.280 nan 0.000 0.442 135 D N 3.371 123.811 120.400 0.067 0.000 2.350 135 D HA 0.268 4.909 4.640 0.001 0.000 0.249 135 D C -0.066 176.259 176.300 0.042 0.000 1.119 135 D CA -0.042 53.973 54.000 0.025 0.000 0.886 135 D CB 1.253 42.056 40.800 0.005 0.000 1.195 135 D HN 0.449 nan 8.370 nan 0.000 0.437 136 L N 3.819 125.058 121.223 0.026 0.000 2.417 136 L HA 0.168 4.508 4.340 0.001 0.000 0.268 136 L C -0.858 176.025 176.870 0.022 0.000 1.158 136 L CA -1.366 53.499 54.840 0.043 0.000 0.819 136 L CB 0.558 42.652 42.059 0.059 0.000 1.112 136 L HN 0.266 nan 8.230 nan 0.000 0.458 137 P HA -0.047 nan 4.420 nan 0.000 0.225 137 P C -0.292 177.009 177.300 0.002 0.000 1.156 137 P CA 0.936 64.038 63.100 0.003 0.000 0.787 137 P CB 0.259 31.954 31.700 -0.008 0.000 0.802 138 N N 1.004 119.710 118.700 0.010 0.000 2.392 138 N HA 0.147 4.887 4.740 0.001 0.000 0.283 138 N C 0.122 175.638 175.510 0.010 0.000 1.003 138 N CA -0.486 52.571 53.050 0.011 0.000 0.892 138 N CB 1.587 40.085 38.487 0.018 0.000 1.193 138 N HN -0.083 nan 8.380 nan 0.000 0.487 139 K N 0.102 120.502 120.400 0.001 0.000 2.219 139 K HA 0.204 4.525 4.320 0.001 0.000 0.258 139 K C 1.121 177.724 176.600 0.005 0.000 1.008 139 K CA -0.128 56.150 56.287 -0.016 0.000 0.928 139 K CB 0.136 32.625 32.500 -0.019 0.000 0.983 139 K HN 0.835 nan 8.250 nan 0.000 0.484 140 G N 1.040 109.819 108.800 -0.036 0.000 2.249 140 G HA2 -0.289 3.671 3.960 0.001 0.000 0.273 140 G HA3 -0.289 3.671 3.960 0.001 0.000 0.273 140 G C 0.869 175.895 174.900 0.210 0.000 1.036 140 G CA 0.769 45.906 45.100 0.062 0.000 0.824 140 G HN 0.453 nan 8.290 nan 0.000 0.504 141 S N -1.083 114.675 115.700 0.098 0.000 2.414 141 S HA 0.127 4.597 4.470 0.001 0.000 0.227 141 S C 0.973 175.733 174.600 0.267 0.000 1.022 141 S CA 0.730 59.023 58.200 0.156 0.000 0.958 141 S CB -0.192 63.068 63.200 0.101 0.000 0.797 141 S HN 0.949 nan 8.310 nan 0.000 0.493 142 Y N 0.754 121.070 120.300 0.027 0.000 2.987 142 Y HA -0.133 4.418 4.550 0.001 0.000 0.177 142 Y C -2.582 173.340 175.900 0.037 0.000 1.560 142 Y CA -0.668 57.437 58.100 0.007 0.000 0.893 142 Y CB -1.664 36.786 38.460 -0.016 0.000 1.372 142 Y HN 0.208 nan 8.280 nan 0.000 0.397 143 P HA 0.283 nan 4.420 nan 0.000 0.271 143 P C 0.159 177.558 177.300 0.165 0.000 1.220 143 P CA 0.866 64.085 63.100 0.199 0.000 0.768 143 P CB 1.874 33.613 31.700 0.064 0.000 0.848 144 A N 4.304 127.274 122.820 0.250 0.000 2.538 144 A HA 0.453 4.773 4.320 0.001 0.000 0.214 144 A C 0.096 177.933 177.584 0.420 0.000 2.355 144 A CA 0.164 52.343 52.037 0.236 0.000 1.493 144 A CB -0.484 18.678 19.000 0.269 0.000 1.143 144 A HN 0.381 nan 8.150 nan 0.000 0.452 145 F N -0.261 119.888 119.950 0.332 0.000 2.380 145 F HA 0.644 5.172 4.527 0.001 0.000 0.325 145 F C 0.174 176.174 175.800 0.333 0.000 1.136 145 F CA -0.178 58.030 58.000 0.347 0.000 1.171 145 F CB 1.163 40.340 39.000 0.295 0.000 1.230 145 F HN 0.296 nan 8.300 nan 0.000 0.554 146 I N 0.514 121.365 120.570 0.469 0.000 2.827 146 I HA 0.538 4.708 4.170 0.001 0.000 0.298 146 I C -1.055 175.267 176.117 0.340 0.000 1.235 146 I CA 0.027 61.564 61.300 0.396 0.000 1.021 146 I CB 2.355 40.537 38.000 0.303 0.000 1.259 146 I HN 0.572 nan 8.210 nan 0.000 0.427 147 T N 5.624 120.360 114.554 0.304 0.000 2.853 147 T HA 0.438 4.788 4.350 0.001 0.000 0.311 147 T C -1.854 172.967 174.700 0.200 0.000 1.307 147 T CA -0.477 61.770 62.100 0.245 0.000 1.019 147 T CB 1.475 70.493 68.868 0.250 0.000 1.264 147 T HN 0.498 nan 8.240 nan 0.000 0.497 148 L N 3.437 124.746 121.223 0.144 0.000 2.260 148 L HA 0.748 5.089 4.340 0.001 0.000 0.289 148 L C 0.727 177.674 176.870 0.129 0.000 1.057 148 L CA 0.256 55.158 54.840 0.103 0.000 0.811 148 L CB 0.327 42.422 42.059 0.060 0.000 1.184 148 L HN 0.756 nan 8.230 nan 0.000 0.429 149 G N 2.233 111.159 108.800 0.210 0.000 2.572 149 G HA2 0.294 4.255 3.960 0.001 0.000 0.261 149 G HA3 0.294 4.255 3.960 0.001 0.000 0.261 149 G C 0.808 175.743 174.900 0.058 0.000 1.197 149 G CA 0.108 45.251 45.100 0.071 0.000 0.870 149 G HN 0.882 nan 8.290 nan 0.000 0.548 150 S N -0.605 115.088 115.700 -0.012 0.000 2.469 150 S HA -0.152 4.318 4.470 0.001 0.000 0.238 150 S C 1.396 176.020 174.600 0.040 0.000 0.998 150 S CA 1.586 59.792 58.200 0.011 0.000 0.957 150 S CB -0.106 63.085 63.200 -0.015 0.000 0.764 150 S HN 0.674 nan 8.310 nan 0.000 0.514 151 D N 0.673 121.123 120.400 0.083 0.000 2.328 151 D HA 0.059 4.700 4.640 0.001 0.000 0.221 151 D C 0.201 176.555 176.300 0.091 0.000 1.072 151 D CA -0.045 54.018 54.000 0.104 0.000 0.850 151 D CB -0.857 40.042 40.800 0.166 0.000 0.922 151 D HN 0.263 nan 8.370 nan 0.000 0.516 152 N N -0.685 118.064 118.700 0.083 0.000 2.828 152 N HA -0.159 4.581 4.740 0.001 0.000 0.248 152 N C 0.002 175.500 175.510 -0.020 0.000 1.044 152 N CA 1.021 54.091 53.050 0.034 0.000 0.851 152 N CB -1.573 36.925 38.487 0.018 0.000 1.136 152 N HN 0.574 nan 8.380 nan 0.000 0.572 153 A N 0.087 122.924 122.820 0.029 0.000 2.256 153 A HA 0.698 5.018 4.320 0.001 0.000 0.318 153 A C 0.223 177.723 177.584 -0.141 0.000 1.103 153 A CA -0.409 51.540 52.037 -0.147 0.000 0.860 153 A CB 0.788 19.664 19.000 -0.207 0.000 1.182 153 A HN 0.102 nan 8.150 nan 0.000 0.501 154 L N 0.465 121.439 121.223 -0.415 0.000 2.272 154 L HA 0.340 4.681 4.340 0.001 0.000 0.289 154 L C -1.321 175.462 176.870 -0.145 0.000 1.032 154 L CA 0.148 54.810 54.840 -0.297 0.000 0.810 154 L CB 0.457 42.101 42.059 -0.692 0.000 1.205 154 L HN 0.789 nan 8.230 nan 0.000 0.422 155 W N 5.496 126.807 121.300 0.018 0.000 2.529 155 W HA 0.606 5.267 4.660 0.001 0.000 0.321 155 W C -0.205 176.400 176.519 0.144 0.000 1.047 155 W CA -0.497 56.852 57.345 0.005 0.000 1.216 155 W CB 1.467 30.904 29.460 -0.039 0.000 1.357 155 W HN 0.310 nan 8.180 nan 0.000 0.489 156 F N -0.255 119.805 119.950 0.183 0.000 2.613 156 F HA 0.793 5.320 4.527 0.001 0.000 0.310 156 F C -0.105 175.760 175.800 0.107 0.000 1.085 156 F CA -1.562 56.531 58.000 0.156 0.000 0.945 156 F CB 0.826 39.894 39.000 0.113 0.000 1.298 156 F HN 0.180 nan 8.300 nan 0.000 0.455 157 T N -1.236 113.487 114.554 0.282 0.000 2.889 157 T HA 0.453 4.804 4.350 0.001 0.000 0.291 157 T C -0.672 174.164 174.700 0.227 0.000 0.995 157 T CA -0.710 61.464 62.100 0.124 0.000 1.092 157 T CB 1.367 70.318 68.868 0.139 0.000 0.954 157 T HN 0.748 nan 8.240 nan 0.000 0.506 158 E N 2.328 122.593 120.200 0.108 0.000 2.121 158 E HA 0.157 4.507 4.350 0.001 0.000 0.255 158 E C 0.863 177.528 176.600 0.107 0.000 0.906 158 E CA -0.507 55.987 56.400 0.157 0.000 0.745 158 E CB 0.802 30.567 29.700 0.108 0.000 1.155 158 E HN 0.735 nan 8.360 nan 0.000 0.424 159 N N 2.312 121.092 118.700 0.133 0.000 2.104 159 N HA -0.205 4.535 4.740 0.001 0.000 0.190 159 N C 0.955 176.488 175.510 0.039 0.000 1.024 159 N CA 1.385 54.479 53.050 0.073 0.000 0.853 159 N CB 0.416 38.932 38.487 0.048 0.000 1.008 159 N HN 0.384 nan 8.380 nan 0.000 0.424 160 Q N -0.139 119.707 119.800 0.077 0.000 2.378 160 Q HA 0.072 4.412 4.340 0.001 0.000 0.216 160 Q C 0.794 176.840 176.000 0.075 0.000 0.892 160 Q CA 0.153 55.984 55.803 0.047 0.000 0.931 160 Q CB -0.111 28.646 28.738 0.032 0.000 1.086 160 Q HN 0.337 nan 8.270 nan 0.000 0.528 161 N N 1.764 120.518 118.700 0.091 0.000 2.521 161 N HA -0.098 4.643 4.740 0.001 0.000 0.188 161 N C -0.193 175.332 175.510 0.025 0.000 1.146 161 N CA 0.125 53.209 53.050 0.057 0.000 0.893 161 N CB -0.105 38.417 38.487 0.059 0.000 0.975 161 N HN 0.066 nan 8.380 nan 0.000 0.451 162 N N -0.572 118.142 118.700 0.023 0.000 2.714 162 N HA -0.201 4.539 4.740 0.001 0.000 0.253 162 N C -1.643 173.857 175.510 -0.017 0.000 1.024 162 N CA 0.854 53.909 53.050 0.008 0.000 0.726 162 N CB -1.263 37.233 38.487 0.015 0.000 0.908 162 N HN 0.135 nan 8.380 nan 0.000 0.542 163 S N -0.375 115.297 115.700 -0.047 0.000 2.607 163 S HA 0.636 5.106 4.470 0.001 0.000 0.273 163 S C -0.790 173.706 174.600 -0.173 0.000 1.148 163 S CA -0.867 57.281 58.200 -0.088 0.000 0.833 163 S CB 1.497 64.653 63.200 -0.074 0.000 1.130 163 S HN 0.181 nan 8.310 nan 0.000 0.470 164 I N 2.226 122.679 120.570 -0.195 0.000 2.339 164 I HA 0.449 4.619 4.170 0.001 0.000 0.290 164 I C 0.863 176.797 176.117 -0.305 0.000 0.994 164 I CA -0.285 60.858 61.300 -0.262 0.000 1.191 164 I CB 0.489 38.346 38.000 -0.238 0.000 1.343 164 I HN 0.744 nan 8.210 nan 0.000 0.458 165 G N 5.936 114.263 108.800 -0.790 0.000 2.400 165 G HA2 0.596 4.556 3.960 0.001 0.000 0.301 165 G HA3 0.596 4.556 3.960 0.001 0.000 0.301 165 G C -0.434 173.799 174.900 -1.113 0.000 1.154 165 G CA -0.623 43.742 45.100 -1.225 0.000 0.852 165 G HN 0.619 nan 8.290 nan 0.000 0.511 166 R N 1.746 121.756 120.500 -0.817 0.000 2.502 166 R HA 0.564 4.904 4.340 0.001 0.000 0.300 166 R C -1.783 174.205 176.300 -0.520 0.000 0.984 166 R CA -0.714 54.800 56.100 -0.977 0.000 0.882 166 R CB 1.489 30.916 30.300 -1.456 0.000 1.180 166 R HN 0.482 nan 8.270 nan 0.000 0.444 167 I N 3.813 124.147 120.570 -0.395 0.000 2.498 167 I HA 0.365 4.535 4.170 0.001 0.000 0.290 167 I C -0.077 175.772 176.117 -0.447 0.000 1.032 167 I CA -0.420 60.690 61.300 -0.316 0.000 1.073 167 I CB 2.339 40.232 38.000 -0.179 0.000 1.251 167 I HN 0.852 nan 8.210 nan 0.000 0.426 168 T N 2.083 116.427 114.554 -0.349 0.000 2.897 168 T HA 0.259 4.610 4.350 0.001 0.000 0.278 168 T C 0.947 175.514 174.700 -0.223 0.000 0.981 168 T CA -0.610 61.315 62.100 -0.291 0.000 0.973 168 T CB 1.034 69.795 68.868 -0.178 0.000 1.092 168 T HN 0.597 nan 8.240 nan 0.000 0.543 169 N N 0.433 119.077 118.700 -0.093 0.000 2.443 169 N HA -0.106 4.634 4.740 0.001 0.000 0.184 169 N C 1.862 177.385 175.510 0.021 0.000 1.037 169 N CA 1.700 54.804 53.050 0.089 0.000 0.896 169 N CB -0.321 38.232 38.487 0.109 0.000 0.959 169 N HN 0.893 nan 8.380 nan 0.000 0.442 170 T N -3.627 110.901 114.554 -0.045 0.000 3.113 170 T HA 0.206 4.556 4.350 0.001 0.000 0.256 170 T C 1.360 176.026 174.700 -0.057 0.000 1.131 170 T CA 0.871 62.948 62.100 -0.038 0.000 1.074 170 T CB 0.327 69.171 68.868 -0.040 0.000 0.944 170 T HN 0.225 nan 8.240 nan 0.000 0.516 171 G N 1.358 110.044 108.800 -0.189 0.000 2.175 171 G HA2 -0.264 3.697 3.960 0.001 0.000 0.244 171 G HA3 -0.264 3.697 3.960 0.001 0.000 0.244 171 G C -0.003 174.788 174.900 -0.182 0.000 0.982 171 G CA 0.091 44.998 45.100 -0.322 0.000 0.641 171 G HN 0.810 nan 8.290 nan 0.000 0.527 172 K N 0.510 120.823 120.400 -0.144 0.000 2.402 172 K HA 0.443 4.763 4.320 0.001 0.000 0.285 172 K C -0.139 176.367 176.600 -0.157 0.000 1.054 172 K CA -0.421 55.794 56.287 -0.119 0.000 1.001 172 K CB 0.182 32.619 32.500 -0.105 0.000 0.946 172 K HN 0.324 nan 8.250 nan 0.000 0.473 173 L N 3.666 124.810 121.223 -0.131 0.000 2.329 173 L HA 0.482 4.823 4.340 0.001 0.000 0.279 173 L C -1.147 175.608 176.870 -0.193 0.000 1.014 173 L CA -0.194 54.559 54.840 -0.146 0.000 0.814 173 L CB 1.814 43.834 42.059 -0.067 0.000 1.257 173 L HN 0.706 nan 8.230 nan 0.000 0.424 174 E N 2.308 122.337 120.200 -0.286 0.000 2.317 174 E HA 0.563 4.914 4.350 0.001 0.000 0.270 174 E C -1.709 174.574 176.600 -0.529 0.000 0.885 174 E CA -0.422 55.730 56.400 -0.413 0.000 0.760 174 E CB 1.738 31.160 29.700 -0.463 0.000 1.227 174 E HN 0.667 nan 8.360 nan 0.000 0.434 175 E N 2.053 121.895 120.200 -0.596 0.000 2.248 175 E HA 0.363 4.713 4.350 0.001 0.000 0.267 175 E C -1.359 174.880 176.600 -0.602 0.000 0.877 175 E CA -0.807 55.296 56.400 -0.494 0.000 0.759 175 E CB 1.662 31.205 29.700 -0.261 0.000 1.182 175 E HN 0.394 nan 8.360 nan 0.000 0.418 176 Y N 2.057 122.271 120.300 -0.143 0.000 2.447 176 Y HA 0.253 4.804 4.550 0.001 0.000 0.325 176 Y C -2.197 173.648 175.900 -0.092 0.000 0.976 176 Y CA -2.730 55.315 58.100 -0.092 0.000 1.280 176 Y CB 1.041 39.467 38.460 -0.057 0.000 1.104 176 Y HN 0.295 nan 8.280 nan 0.000 0.486 177 P HA -0.002 nan 4.420 nan 0.000 0.265 177 P C -0.205 177.117 177.300 0.037 0.000 1.193 177 P CA 0.295 63.404 63.100 0.016 0.000 0.765 177 P CB 1.078 32.782 31.700 0.006 0.000 0.823 178 L N 5.917 127.154 121.223 0.024 0.000 2.417 178 L HA 0.154 4.494 4.340 0.001 0.000 0.268 178 L C -0.570 176.328 176.870 0.046 0.000 1.158 178 L CA -1.583 53.288 54.840 0.052 0.000 0.819 178 L CB 0.350 42.451 42.059 0.070 0.000 1.112 178 L HN 0.300 nan 8.230 nan 0.000 0.458 179 P HA -0.026 nan 4.420 nan 0.000 0.229 179 P C 0.323 177.637 177.300 0.023 0.000 1.160 179 P CA 0.617 63.733 63.100 0.027 0.000 0.777 179 P CB 0.140 31.850 31.700 0.017 0.000 0.814 180 T N 1.438 116.012 114.554 0.034 0.000 2.744 180 T HA 0.225 4.575 4.350 0.001 0.000 0.291 180 T C 0.184 174.901 174.700 0.029 0.000 0.957 180 T CA -0.346 61.771 62.100 0.028 0.000 1.002 180 T CB 0.171 69.059 68.868 0.034 0.000 0.919 180 T HN 0.036 nan 8.240 nan 0.000 0.468 181 N N 1.654 120.366 118.700 0.021 0.000 2.508 181 N HA 0.388 5.128 4.740 0.001 0.000 0.264 181 N C 0.885 176.407 175.510 0.020 0.000 1.216 181 N CA -0.140 52.921 53.050 0.019 0.000 0.943 181 N CB 0.313 38.808 38.487 0.013 0.000 1.113 181 N HN 0.851 nan 8.380 nan 0.000 0.447 182 A N 0.424 123.255 122.820 0.018 0.000 2.771 182 A HA -0.294 4.026 4.320 0.001 0.000 0.294 182 A C 1.584 179.182 177.584 0.023 0.000 1.500 182 A CA 1.100 53.147 52.037 0.016 0.000 0.829 182 A CB -2.079 16.928 19.000 0.011 0.000 0.998 182 A HN 0.848 nan 8.150 nan 0.000 0.526 183 A N -0.656 122.184 122.820 0.034 0.000 2.019 183 A HA 0.455 4.775 4.320 0.001 0.000 0.219 183 A C 1.968 179.583 177.584 0.051 0.000 1.164 183 A CA 1.704 53.771 52.037 0.049 0.000 0.644 183 A CB -0.796 18.250 19.000 0.076 0.000 0.805 183 A HN 2.753 nan 8.150 nan 0.000 0.449 184 A N -1.278 121.566 122.820 0.039 0.000 2.546 184 A HA -0.047 4.273 4.320 0.001 0.000 0.295 184 A C -1.997 175.619 177.584 0.053 0.000 1.455 184 A CA 0.284 52.338 52.037 0.029 0.000 0.730 184 A CB -2.111 16.895 19.000 0.012 0.000 1.111 184 A HN 0.486 nan 8.150 nan 0.000 0.411 185 P HA 0.381 nan 4.420 nan 0.000 0.271 185 P C 0.649 177.999 177.300 0.083 0.000 1.216 185 P CA 0.263 63.427 63.100 0.106 0.000 0.776 185 P CB 1.629 33.353 31.700 0.041 0.000 0.881 186 V N 2.591 122.540 119.914 0.059 0.000 4.508 186 V HA 0.321 4.441 4.120 0.001 0.000 0.169 186 V C 1.334 177.343 176.094 -0.141 0.000 1.084 186 V CA 0.772 63.076 62.300 0.007 0.000 1.371 186 V CB -0.896 30.860 31.823 -0.110 0.000 1.878 186 V HN 0.671 nan 8.190 nan 0.000 0.506 187 G N 0.776 109.266 108.800 -0.517 0.000 2.432 187 G HA2 0.433 4.394 3.960 0.001 0.000 0.239 187 G HA3 0.433 4.394 3.960 0.001 0.000 0.239 187 G C -0.901 173.937 174.900 -0.103 0.000 1.291 187 G CA 0.438 45.099 45.100 -0.732 0.000 0.863 187 G HN 0.354 nan 8.290 nan 0.000 0.560 188 I N 0.299 120.904 120.570 0.058 0.000 2.802 188 I HA 0.717 4.887 4.170 0.001 0.000 0.298 188 I C -0.419 175.848 176.117 0.250 0.000 1.176 188 I CA -0.514 60.928 61.300 0.237 0.000 1.025 188 I CB 2.651 40.824 38.000 0.287 0.000 1.243 188 I HN 0.666 nan 8.210 nan 0.000 0.424 189 T N 3.024 117.725 114.554 0.244 0.000 2.802 189 T HA 0.454 4.805 4.350 0.001 0.000 0.311 189 T C -1.412 173.407 174.700 0.198 0.000 1.405 189 T CA -0.464 61.766 62.100 0.217 0.000 1.016 189 T CB 1.353 70.334 68.868 0.189 0.000 1.352 189 T HN 0.645 nan 8.240 nan 0.000 0.498 190 S N 1.333 117.124 115.700 0.152 0.000 2.457 190 S HA 0.699 5.170 4.470 0.001 0.000 0.289 190 S C 0.593 175.268 174.600 0.125 0.000 1.163 190 S CA -0.584 57.687 58.200 0.118 0.000 1.078 190 S CB 1.157 64.398 63.200 0.069 0.000 0.987 190 S HN 1.027 nan 8.310 nan 0.000 0.482 191 G N 1.778 110.708 108.800 0.215 0.000 2.507 191 G HA2 0.235 4.195 3.960 0.001 0.000 0.271 191 G HA3 0.235 4.195 3.960 0.001 0.000 0.271 191 G C 0.590 175.522 174.900 0.052 0.000 1.189 191 G CA -0.856 44.297 45.100 0.088 0.000 0.859 191 G HN 0.710 nan 8.290 nan 0.000 0.542 192 N N 0.540 119.224 118.700 -0.027 0.000 2.443 192 N HA -0.115 4.625 4.740 0.001 0.000 0.184 192 N C 1.613 177.141 175.510 0.031 0.000 1.037 192 N CA 1.264 54.312 53.050 -0.003 0.000 0.896 192 N CB 0.067 38.532 38.487 -0.037 0.000 0.959 192 N HN 0.733 nan 8.380 nan 0.000 0.442 193 D N -0.677 119.769 120.400 0.077 0.000 2.363 193 D HA 0.026 4.666 4.640 0.001 0.000 0.226 193 D C 1.272 177.617 176.300 0.076 0.000 1.020 193 D CA 0.811 54.872 54.000 0.102 0.000 0.892 193 D CB -0.392 40.517 40.800 0.181 0.000 0.900 193 D HN 0.224 nan 8.370 nan 0.000 0.531 194 G N -0.663 108.176 108.800 0.066 0.000 2.176 194 G HA2 -0.142 3.818 3.960 0.001 0.000 0.253 194 G HA3 -0.142 3.818 3.960 0.001 0.000 0.253 194 G C 0.457 175.324 174.900 -0.055 0.000 0.979 194 G CA 0.298 45.402 45.100 0.007 0.000 0.641 194 G HN 0.853 nan 8.290 nan 0.000 0.530 195 A N 0.428 123.237 122.820 -0.017 0.000 2.256 195 A HA 0.834 5.154 4.320 0.001 0.000 0.318 195 A C 0.203 177.697 177.584 -0.149 0.000 1.103 195 A CA -0.527 51.399 52.037 -0.185 0.000 0.860 195 A CB 0.711 19.543 19.000 -0.280 0.000 1.182 195 A HN 0.601 nan 8.150 nan 0.000 0.501 196 L N 0.054 121.060 121.223 -0.361 0.000 2.312 196 L HA 0.366 4.707 4.340 0.001 0.000 0.281 196 L C -1.133 175.663 176.870 -0.123 0.000 1.070 196 L CA 0.107 54.828 54.840 -0.198 0.000 0.805 196 L CB 0.523 42.345 42.059 -0.395 0.000 1.174 196 L HN 0.783 nan 8.230 nan 0.000 0.434 197 W N 4.774 126.076 121.300 0.003 0.000 2.632 197 W HA 0.609 5.269 4.660 0.001 0.000 0.328 197 W C -0.203 176.361 176.519 0.074 0.000 1.044 197 W CA -0.478 56.842 57.345 -0.041 0.000 1.225 197 W CB 1.467 30.859 29.460 -0.113 0.000 1.396 197 W HN 0.319 nan 8.180 nan 0.000 0.499 198 F N 0.847 120.845 119.950 0.081 0.000 2.629 198 F HA 0.853 5.380 4.527 0.001 0.000 0.316 198 F C -0.649 175.125 175.800 -0.043 0.000 1.081 198 F CA -1.940 56.068 58.000 0.014 0.000 0.954 198 F CB 0.516 39.516 39.000 0.000 0.000 1.337 198 F HN 0.198 nan 8.300 nan 0.000 0.474 199 V N -1.091 118.878 119.914 0.092 0.000 2.630 199 V HA 0.629 4.749 4.120 0.001 0.000 0.305 199 V C -0.829 175.326 176.094 0.103 0.000 1.046 199 V CA -0.663 61.613 62.300 -0.041 0.000 0.934 199 V CB 1.661 33.437 31.823 -0.079 0.000 1.003 199 V HN 0.893 nan 8.190 nan 0.000 0.451 200 E N 3.403 123.623 120.200 0.034 0.000 2.101 200 E HA 0.365 4.715 4.350 0.001 0.000 0.260 200 E C 0.496 177.121 176.600 0.042 0.000 0.897 200 E CA -0.303 56.145 56.400 0.079 0.000 0.744 200 E CB 2.131 31.878 29.700 0.078 0.000 1.140 200 E HN 0.818 nan 8.360 nan 0.000 0.419 201 I N 2.608 123.209 120.570 0.052 0.000 2.394 201 I HA -0.245 3.925 4.170 0.001 0.000 0.251 201 I C 1.357 177.513 176.117 0.065 0.000 1.136 201 I CA 1.220 62.559 61.300 0.065 0.000 1.425 201 I CB 0.308 38.348 38.000 0.067 0.000 1.079 201 I HN 0.536 nan 8.210 nan 0.000 0.425 202 M N -0.478 119.151 119.600 0.050 0.000 2.545 202 M HA 0.185 4.666 4.480 0.001 0.000 0.264 202 M C 2.255 178.579 176.300 0.040 0.000 1.155 202 M CA 1.035 56.362 55.300 0.045 0.000 1.162 202 M CB -1.695 30.925 32.600 0.033 0.000 1.330 202 M HN 0.256 nan 8.290 nan 0.000 0.479 203 G N 0.795 109.618 108.800 0.038 0.000 2.470 203 G HA2 -0.250 3.710 3.960 0.001 0.000 0.220 203 G HA3 -0.250 3.710 3.960 0.001 0.000 0.220 203 G C 0.702 175.614 174.900 0.019 0.000 1.121 203 G CA 1.004 46.122 45.100 0.030 0.000 0.766 203 G HN 0.611 nan 8.290 nan 0.000 0.553 204 N N -1.341 117.371 118.700 0.020 0.000 2.740 204 N HA -0.146 4.594 4.740 0.001 0.000 0.248 204 N C -0.375 175.124 175.510 -0.019 0.000 1.062 204 N CA 1.082 54.140 53.050 0.014 0.000 0.704 204 N CB -0.810 37.696 38.487 0.030 0.000 0.968 204 N HN 0.540 nan 8.380 nan 0.000 0.547 205 K N -0.246 120.120 120.400 -0.056 0.000 2.512 205 K HA 0.524 4.844 4.320 0.001 0.000 0.263 205 K C -0.628 175.847 176.600 -0.209 0.000 0.966 205 K CA -0.937 55.293 56.287 -0.095 0.000 0.851 205 K CB 1.435 33.899 32.500 -0.061 0.000 1.395 205 K HN -0.075 nan 8.250 nan 0.000 0.440 206 I N 1.925 122.341 120.570 -0.257 0.000 2.331 206 I HA 0.305 4.476 4.170 0.001 0.000 0.292 206 I C 0.684 176.581 176.117 -0.366 0.000 0.998 206 I CA -0.205 60.871 61.300 -0.374 0.000 1.267 206 I CB 0.768 38.508 38.000 -0.434 0.000 1.386 206 I HN 0.696 nan 8.210 nan 0.000 0.476 207 G N 6.033 114.309 108.800 -0.874 0.000 2.410 207 G HA2 0.638 4.599 3.960 0.001 0.000 0.330 207 G HA3 0.638 4.599 3.960 0.001 0.000 0.330 207 G C -0.597 173.538 174.900 -1.276 0.000 1.142 207 G CA -0.662 43.618 45.100 -1.367 0.000 0.902 207 G HN 0.595 nan 8.290 nan 0.000 0.491 208 R N 1.409 121.421 120.500 -0.814 0.000 2.575 208 R HA 0.604 4.944 4.340 0.001 0.000 0.293 208 R C -1.689 174.379 176.300 -0.387 0.000 0.983 208 R CA -0.761 54.820 56.100 -0.865 0.000 0.887 208 R CB 1.707 31.214 30.300 -1.322 0.000 1.184 208 R HN 0.486 nan 8.270 nan 0.000 0.445 209 I N 4.124 124.524 120.570 -0.284 0.000 2.478 209 I HA 0.279 4.449 4.170 0.001 0.000 0.287 209 I C 0.023 175.887 176.117 -0.423 0.000 1.042 209 I CA -0.431 60.725 61.300 -0.240 0.000 1.067 209 I CB 2.111 40.045 38.000 -0.110 0.000 1.233 209 I HN 0.854 nan 8.210 nan 0.000 0.431 210 T N 1.593 115.932 114.554 -0.358 0.000 2.813 210 T HA 0.077 4.428 4.350 0.001 0.000 0.297 210 T C 1.358 175.820 174.700 -0.396 0.000 1.036 210 T CA 0.210 62.109 62.100 -0.334 0.000 1.044 210 T CB 0.999 69.741 68.868 -0.209 0.000 0.993 210 T HN 0.756 nan 8.240 nan 0.000 0.535 211 T N -2.280 112.091 114.554 -0.306 0.000 3.098 211 T HA -0.047 4.303 4.350 0.001 0.000 0.266 211 T C 1.635 176.407 174.700 0.119 0.000 1.145 211 T CA 0.984 63.009 62.100 -0.124 0.000 1.092 211 T CB -1.023 67.842 68.868 -0.006 0.000 0.908 211 T HN 0.878 nan 8.240 nan 0.000 0.526 212 T N -2.527 112.018 114.554 -0.015 0.000 3.086 212 T HA 0.519 4.869 4.350 0.001 0.000 0.250 212 T C 1.719 176.365 174.700 -0.091 0.000 1.074 212 T CA 0.226 62.330 62.100 0.006 0.000 0.988 212 T CB -0.088 68.775 68.868 -0.008 0.000 0.988 212 T HN 0.797 nan 8.240 nan 0.000 0.530 213 G N 1.251 109.892 108.800 -0.265 0.000 2.144 213 G HA2 -0.197 3.763 3.960 0.001 0.000 0.218 213 G HA3 -0.197 3.763 3.960 0.001 0.000 0.218 213 G C -0.347 174.354 174.900 -0.332 0.000 0.988 213 G CA -0.358 44.371 45.100 -0.619 0.000 0.659 213 G HN 0.610 nan 8.290 nan 0.000 0.522 214 E N 0.256 120.329 120.200 -0.212 0.000 2.180 214 E HA 0.484 4.834 4.350 0.001 0.000 0.283 214 E C 0.532 177.038 176.600 -0.157 0.000 1.061 214 E CA -0.216 56.096 56.400 -0.146 0.000 0.861 214 E CB 0.905 30.534 29.700 -0.118 0.000 1.056 214 E HN 0.458 nan 8.360 nan 0.000 0.407 215 I N 2.826 123.332 120.570 -0.106 0.000 2.385 215 I HA 0.180 4.351 4.170 0.001 0.000 0.294 215 I C 0.267 176.316 176.117 -0.113 0.000 0.988 215 I CA -0.295 60.958 61.300 -0.077 0.000 1.265 215 I CB 1.206 39.216 38.000 0.016 0.000 1.388 215 I HN 0.446 nan 8.210 nan 0.000 0.480 216 S N 4.273 119.868 115.700 -0.175 0.000 2.632 216 S HA 0.724 5.194 4.470 0.001 0.000 0.289 216 S C -0.875 173.586 174.600 -0.232 0.000 1.115 216 S CA -0.996 57.078 58.200 -0.210 0.000 0.889 216 S CB 2.314 65.356 63.200 -0.263 0.000 1.116 216 S HN 0.600 nan 8.310 nan 0.000 0.486 217 E N -0.397 119.660 120.200 -0.237 0.000 2.369 217 E HA 0.505 4.855 4.350 0.001 0.000 0.270 217 E C -1.866 174.593 176.600 -0.235 0.000 0.909 217 E CA -0.723 55.573 56.400 -0.174 0.000 0.775 217 E CB 2.009 31.641 29.700 -0.114 0.000 1.270 217 E HN 0.672 nan 8.360 nan 0.000 0.445 218 Y N 0.469 120.681 120.300 -0.146 0.000 2.361 218 Y HA 0.212 4.762 4.550 0.000 0.000 0.337 218 Y C -0.431 175.412 175.900 -0.095 0.000 0.965 218 Y CA -1.120 56.923 58.100 -0.094 0.000 1.091 218 Y CB 1.587 40.007 38.460 -0.067 0.000 1.182 218 Y HN 0.328 nan 8.280 nan 0.000 0.450 219 D N 4.076 124.518 120.400 0.069 0.000 2.383 219 D HA 0.186 4.827 4.640 0.001 0.000 0.252 219 D C -0.009 176.321 176.300 0.050 0.000 1.166 219 D CA 0.273 54.293 54.000 0.033 0.000 0.879 219 D CB 1.425 42.233 40.800 0.014 0.000 1.164 219 D HN 0.451 nan 8.370 nan 0.000 0.462 220 I N 4.126 124.713 120.570 0.028 0.000 2.471 220 I HA 0.003 4.173 4.170 0.001 0.000 0.286 220 I C -1.142 175.008 176.117 0.056 0.000 1.079 220 I CA -1.506 59.831 61.300 0.061 0.000 1.398 220 I CB 0.939 38.978 38.000 0.064 0.000 1.403 220 I HN 0.161 nan 8.210 nan 0.000 0.530 221 P HA -0.113 nan 4.420 nan 0.000 0.215 221 P C 0.305 177.617 177.300 0.021 0.000 1.157 221 P CA 1.170 64.285 63.100 0.026 0.000 0.868 221 P CB 0.026 31.730 31.700 0.007 0.000 0.788 222 T N 2.276 116.847 114.554 0.029 0.000 2.779 222 T HA 0.232 4.583 4.350 0.001 0.000 0.296 222 T C -2.370 172.352 174.700 0.036 0.000 0.938 222 T CA -1.132 60.982 62.100 0.023 0.000 1.119 222 T CB 0.278 69.156 68.868 0.017 0.000 0.891 222 T HN -0.050 nan 8.240 nan 0.000 0.526 223 P HA 0.068 nan 4.420 nan 0.000 0.269 223 P C 0.570 177.897 177.300 0.046 0.000 1.209 223 P CA -0.152 62.968 63.100 0.033 0.000 0.776 223 P CB 0.285 31.999 31.700 0.024 0.000 0.876 224 N N 0.221 118.955 118.700 0.057 0.000 2.735 224 N HA -0.264 4.476 4.740 0.001 0.000 0.248 224 N C 0.754 176.324 175.510 0.099 0.000 1.083 224 N CA 0.598 53.694 53.050 0.077 0.000 0.703 224 N CB -0.700 37.828 38.487 0.068 0.000 1.005 224 N HN 0.521 nan 8.380 nan 0.000 0.550 225 A N 0.685 123.567 122.820 0.102 0.000 2.067 225 A HA -0.075 4.245 4.320 0.001 0.000 0.219 225 A C 0.981 178.679 177.584 0.190 0.000 1.158 225 A CA 0.843 52.955 52.037 0.126 0.000 0.661 225 A CB 0.175 19.257 19.000 0.136 0.000 0.801 225 A HN 0.446 nan 8.150 nan 0.000 0.452 226 R N -1.509 119.111 120.500 0.199 0.000 3.022 226 R HA -0.129 4.211 4.340 0.001 0.000 0.248 226 R C -2.691 173.778 176.300 0.281 0.000 0.874 226 R CA 0.828 57.080 56.100 0.252 0.000 0.626 226 R CB -2.441 28.096 30.300 0.396 0.000 1.255 226 R HN 0.465 nan 8.270 nan 0.000 0.496 227 P HA 0.019 nan 4.420 nan 0.000 0.268 227 P C 0.315 177.747 177.300 0.221 0.000 1.205 227 P CA 0.265 63.509 63.100 0.240 0.000 0.771 227 P CB 0.881 32.636 31.700 0.092 0.000 0.858 228 H N 2.554 121.720 119.070 0.158 0.000 2.247 228 H HA 0.506 5.063 4.556 0.000 0.000 0.267 228 H C 0.031 175.351 175.328 -0.013 0.000 0.952 228 H CA 0.603 56.717 56.048 0.109 0.000 1.250 228 H CB 0.589 30.460 29.762 0.183 0.000 1.441 228 H HN 0.524 nan 8.280 nan 0.000 0.553 229 A N 0.687 123.595 122.820 0.147 0.000 2.386 229 A HA 0.663 4.983 4.320 0.001 0.000 0.308 229 A C -1.344 176.322 177.584 0.137 0.000 1.128 229 A CA -0.525 51.512 52.037 0.000 0.000 0.789 229 A CB 1.078 20.195 19.000 0.195 0.000 1.325 229 A HN 0.423 nan 8.150 nan 0.000 0.437 230 I N -0.544 120.094 120.570 0.114 0.000 2.841 230 I HA 0.652 4.823 4.170 0.001 0.000 0.298 230 I C -0.969 175.261 176.117 0.189 0.000 1.304 230 I CA 0.112 61.524 61.300 0.186 0.000 1.019 230 I CB 2.396 40.474 38.000 0.130 0.000 1.282 230 I HN 0.774 nan 8.210 nan 0.000 0.432 231 T N 4.670 119.343 114.554 0.198 0.000 2.889 231 T HA 0.733 5.084 4.350 0.001 0.000 0.315 231 T C -1.049 173.700 174.700 0.081 0.000 1.291 231 T CA -0.125 62.078 62.100 0.171 0.000 1.028 231 T CB 1.420 70.428 68.868 0.233 0.000 1.235 231 T HN 0.800 nan 8.240 nan 0.000 0.491 232 A N 2.036 124.856 122.820 -0.000 0.000 2.425 232 A HA 0.710 5.030 4.320 0.001 0.000 0.249 232 A C 0.974 178.393 177.584 -0.275 0.000 1.084 232 A CA 0.389 52.336 52.037 -0.150 0.000 0.781 232 A CB 0.098 19.018 19.000 -0.133 0.000 1.019 232 A HN 1.045 nan 8.150 nan 0.000 0.490 233 G N 0.613 109.153 108.800 -0.433 0.000 3.134 233 G HA2 0.471 4.431 3.960 0.001 0.000 0.158 233 G HA3 0.471 4.431 3.960 0.001 0.000 0.158 233 G C -0.045 174.381 174.900 -0.790 0.000 1.334 233 G CA -0.251 44.185 45.100 -1.107 0.000 1.001 233 G HN 0.834 nan 8.290 nan 0.000 0.600 234 K N 0.842 120.992 120.400 -0.417 0.000 2.174 234 K HA 0.323 4.643 4.320 0.001 0.000 0.275 234 K C 0.880 177.432 176.600 -0.081 0.000 1.015 234 K CA -0.028 56.221 56.287 -0.063 0.000 0.933 234 K CB 0.374 32.962 32.500 0.147 0.000 1.025 234 K HN 0.549 nan 8.250 nan 0.000 0.463 235 N N 1.747 120.423 118.700 -0.041 0.000 1.170 235 N HA -0.276 4.464 4.740 0.001 0.000 0.121 235 N C 0.282 175.731 175.510 -0.102 0.000 0.786 235 N CA 1.712 54.734 53.050 -0.048 0.000 0.876 235 N CB -1.636 36.834 38.487 -0.029 0.000 1.094 235 N HN 0.606 nan 8.380 nan 0.000 0.586 236 S N 1.824 117.457 115.700 -0.112 0.000 2.603 236 S HA 0.029 4.499 4.470 0.001 0.000 0.220 236 S C 0.262 174.668 174.600 -0.322 0.000 0.967 236 S CA 0.255 58.359 58.200 -0.159 0.000 0.920 236 S CB -0.131 63.019 63.200 -0.084 0.000 0.773 236 S HN 0.259 nan 8.310 nan 0.000 0.529 237 E N 1.160 121.168 120.200 -0.320 0.000 2.390 237 E HA 0.227 4.577 4.350 0.001 0.000 0.261 237 E C -0.542 175.717 176.600 -0.569 0.000 1.076 237 E CA 0.199 56.330 56.400 -0.448 0.000 0.905 237 E CB 0.549 30.018 29.700 -0.385 0.000 0.984 237 E HN 0.111 nan 8.360 nan 0.000 0.427 238 I N 1.721 121.882 120.570 -0.682 0.000 2.619 238 I HA 0.285 4.455 4.170 0.001 0.000 0.292 238 I C -1.093 174.751 176.117 -0.456 0.000 1.100 238 I CA -0.579 60.377 61.300 -0.574 0.000 1.043 238 I CB 1.241 38.737 38.000 -0.840 0.000 1.239 238 I HN 0.582 nan 8.210 nan 0.000 0.420 239 W N 6.741 127.968 121.300 -0.120 0.000 2.736 239 W HA 0.684 5.344 4.660 0.000 0.000 0.335 239 W C -0.491 176.085 176.519 0.095 0.000 1.059 239 W CA -0.522 56.788 57.345 -0.058 0.000 1.226 239 W CB 1.852 31.287 29.460 -0.042 0.000 1.416 239 W HN 0.331 nan 8.180 nan 0.000 0.505 240 F N -0.625 119.438 119.950 0.188 0.000 2.645 240 F HA 0.798 5.325 4.527 0.000 0.000 0.310 240 F C -0.359 175.496 175.800 0.092 0.000 1.102 240 F CA -1.462 56.605 58.000 0.111 0.000 0.952 240 F CB 0.860 39.880 39.000 0.034 0.000 1.326 240 F HN 0.193 nan 8.300 nan 0.000 0.456 241 T N -1.323 113.386 114.554 0.259 0.000 2.875 241 T HA 0.499 4.849 4.350 0.001 0.000 0.284 241 T C -0.764 174.085 174.700 0.248 0.000 0.995 241 T CA -0.742 61.434 62.100 0.125 0.000 1.060 241 T CB 1.584 70.542 68.868 0.150 0.000 0.967 241 T HN 0.735 nan 8.240 nan 0.000 0.476 242 E N 1.845 122.120 120.200 0.126 0.000 2.173 242 E HA 0.145 4.495 4.350 0.001 0.000 0.249 242 E C -0.215 176.467 176.600 0.137 0.000 0.923 242 E CA -0.587 55.923 56.400 0.182 0.000 0.754 242 E CB 0.611 30.384 29.700 0.121 0.000 1.177 242 E HN 0.906 nan 8.360 nan 0.000 0.430 243 W N 3.911 125.220 121.300 0.014 0.000 2.342 243 W HA -0.112 4.548 4.660 0.001 0.000 0.297 243 W C 1.772 178.272 176.519 -0.031 0.000 1.213 243 W CA 1.941 59.244 57.345 -0.070 0.000 1.251 243 W CB 0.086 29.482 29.460 -0.107 0.000 1.136 243 W HN 0.553 nan 8.180 nan 0.000 0.526 244 G N -0.547 108.384 108.800 0.218 0.000 2.464 244 G HA2 -0.004 3.957 3.960 0.001 0.000 0.217 244 G HA3 -0.004 3.957 3.960 0.001 0.000 0.217 244 G C 1.342 176.198 174.900 -0.074 0.000 1.138 244 G CA 0.708 45.833 45.100 0.042 0.000 0.793 244 G HN 0.393 nan 8.290 nan 0.000 0.539 245 A N 0.124 122.923 122.820 -0.035 0.000 2.348 245 A HA 0.300 4.621 4.320 0.001 0.000 0.224 245 A C 1.017 178.546 177.584 -0.092 0.000 1.227 245 A CA 0.194 52.201 52.037 -0.050 0.000 0.885 245 A CB -0.077 18.919 19.000 -0.007 0.000 0.933 245 A HN 0.181 nan 8.150 nan 0.000 0.506 246 N N 0.369 118.983 118.700 -0.142 0.000 2.725 246 N HA -0.157 4.584 4.740 0.001 0.000 0.251 246 N C -0.467 174.971 175.510 -0.120 0.000 1.031 246 N CA 1.306 54.268 53.050 -0.147 0.000 0.720 246 N CB -1.379 37.028 38.487 -0.133 0.000 0.930 246 N HN 0.806 nan 8.380 nan 0.000 0.543 247 Q N -0.513 119.211 119.800 -0.127 0.000 2.451 247 Q HA 0.615 4.955 4.340 0.001 0.000 0.281 247 Q C -0.352 175.517 176.000 -0.219 0.000 1.099 247 Q CA -0.882 54.835 55.803 -0.144 0.000 0.806 247 Q CB 2.008 30.682 28.738 -0.106 0.000 1.419 247 Q HN 0.080 nan 8.270 nan 0.000 0.427 248 I N 1.251 121.672 120.570 -0.248 0.000 2.377 248 I HA 0.469 4.640 4.170 0.001 0.000 0.293 248 I C 0.472 176.407 176.117 -0.304 0.000 0.987 248 I CA -0.176 60.949 61.300 -0.292 0.000 1.185 248 I CB 0.974 38.803 38.000 -0.286 0.000 1.341 248 I HN 0.661 nan 8.210 nan 0.000 0.455 249 G N 5.511 113.833 108.800 -0.796 0.000 2.434 249 G HA2 0.702 4.663 3.960 0.001 0.000 0.330 249 G HA3 0.702 4.663 3.960 0.001 0.000 0.330 249 G C -0.680 173.665 174.900 -0.925 0.000 1.155 249 G CA -0.645 43.690 45.100 -1.274 0.000 0.917 249 G HN 0.604 nan 8.290 nan 0.000 0.493 250 R N 1.308 121.434 120.500 -0.624 0.000 2.522 250 R HA 0.316 4.656 4.340 0.001 0.000 0.283 250 R C -1.215 174.816 176.300 -0.449 0.000 1.074 250 R CA -0.687 54.984 56.100 -0.715 0.000 0.925 250 R CB 1.336 31.041 30.300 -0.992 0.000 1.205 250 R HN 0.467 nan 8.270 nan 0.000 0.436 251 I N 4.865 125.170 120.570 -0.442 0.000 2.312 251 I HA 0.181 4.351 4.170 0.001 0.000 0.291 251 I C 1.047 176.919 176.117 -0.408 0.000 1.031 251 I CA -0.547 60.523 61.300 -0.383 0.000 1.293 251 I CB 1.476 39.186 38.000 -0.483 0.000 1.403 251 I HN 0.669 nan 8.210 nan 0.000 0.484 252 T N 0.971 115.357 114.554 -0.280 0.000 2.770 252 T HA 0.096 4.446 4.350 0.001 0.000 0.281 252 T C 0.951 175.561 174.700 -0.150 0.000 0.981 252 T CA -0.488 61.481 62.100 -0.219 0.000 0.955 252 T CB 1.010 69.790 68.868 -0.146 0.000 1.060 252 T HN 0.564 nan 8.240 nan 0.000 0.531 253 N N 0.332 118.970 118.700 -0.104 0.000 2.223 253 N HA -0.117 4.623 4.740 0.001 0.000 0.185 253 N C 1.012 176.506 175.510 -0.027 0.000 1.016 253 N CA 1.254 54.267 53.050 -0.062 0.000 0.863 253 N CB -0.398 38.065 38.487 -0.041 0.000 0.983 253 N HN 0.586 nan 8.380 nan 0.000 0.429 254 D N -0.150 120.236 120.400 -0.023 0.000 2.336 254 D HA -0.038 4.603 4.640 0.001 0.000 0.229 254 D C 0.075 176.388 176.300 0.023 0.000 1.061 254 D CA 0.225 54.225 54.000 -0.001 0.000 0.875 254 D CB -0.503 40.294 40.800 -0.005 0.000 0.904 254 D HN 0.421 nan 8.370 nan 0.000 0.525 255 N N 0.442 119.160 118.700 0.030 0.000 2.850 255 N HA -0.157 4.583 4.740 0.001 0.000 0.249 255 N C -0.511 175.091 175.510 0.153 0.000 1.060 255 N CA 0.782 53.906 53.050 0.124 0.000 0.825 255 N CB -0.906 37.677 38.487 0.161 0.000 1.132 255 N HN 0.359 nan 8.380 nan 0.000 0.564 256 T N -1.310 113.273 114.554 0.049 0.000 2.945 256 T HA 0.710 5.060 4.350 0.001 0.000 0.286 256 T C 0.319 175.004 174.700 -0.025 0.000 1.025 256 T CA -0.769 61.354 62.100 0.039 0.000 1.039 256 T CB 2.159 71.032 68.868 0.009 0.000 1.068 256 T HN 0.172 nan 8.240 nan 0.000 0.497 257 I N 2.294 122.857 120.570 -0.011 0.000 2.353 257 I HA 0.293 4.463 4.170 0.001 0.000 0.293 257 I C 0.207 176.255 176.117 -0.114 0.000 0.992 257 I CA -0.881 60.389 61.300 -0.050 0.000 1.268 257 I CB 1.480 39.509 38.000 0.048 0.000 1.387 257 I HN 0.495 nan 8.210 nan 0.000 0.478 258 Q N 5.885 125.554 119.800 -0.219 0.000 2.274 258 Q HA 0.498 4.838 4.340 0.001 0.000 0.260 258 Q C -0.956 174.771 176.000 -0.454 0.000 0.974 258 Q CA -0.538 55.056 55.803 -0.348 0.000 0.876 258 Q CB 2.610 31.089 28.738 -0.431 0.000 1.297 258 Q HN 0.571 nan 8.270 nan 0.000 0.446 259 E N 1.560 121.464 120.200 -0.493 0.000 2.212 259 E HA 0.437 4.787 4.350 0.001 0.000 0.268 259 E C -1.210 175.020 176.600 -0.616 0.000 0.902 259 E CA -0.573 55.562 56.400 -0.441 0.000 0.779 259 E CB 1.535 31.098 29.700 -0.228 0.000 1.172 259 E HN 0.369 nan 8.360 nan 0.000 0.409 260 Y N 1.176 121.297 120.300 -0.297 0.000 2.328 260 Y HA 0.220 4.770 4.550 0.000 0.000 0.336 260 Y C 0.004 175.757 175.900 -0.246 0.000 0.960 260 Y CA -1.005 56.852 58.100 -0.406 0.000 1.134 260 Y CB 1.698 39.743 38.460 -0.691 0.000 1.166 260 Y HN 0.392 nan 8.280 nan 0.000 0.464 261 Q N 3.561 123.368 119.800 0.011 0.000 2.294 261 Q HA 0.411 4.751 4.340 0.001 0.000 0.257 261 Q C -1.329 174.728 176.000 0.094 0.000 0.955 261 Q CA -0.047 55.775 55.803 0.032 0.000 0.936 261 Q CB 0.500 29.260 28.738 0.036 0.000 1.188 261 Q HN 0.722 nan 8.270 nan 0.000 0.420 262 L N 3.512 124.754 121.223 0.032 0.000 2.439 262 L HA 0.203 4.543 4.340 0.001 0.000 0.261 262 L C 1.272 178.176 176.870 0.058 0.000 1.153 262 L CA -0.270 54.606 54.840 0.060 0.000 0.808 262 L CB 0.792 42.854 42.059 0.005 0.000 1.126 262 L HN 0.748 nan 8.230 nan 0.000 0.460 263 Q N 0.038 119.882 119.800 0.074 0.000 2.349 263 Q HA 0.059 4.399 4.340 0.001 0.000 0.209 263 Q C 0.063 176.079 176.000 0.027 0.000 0.920 263 Q CA 0.268 56.100 55.803 0.049 0.000 0.901 263 Q CB 0.355 29.125 28.738 0.054 0.000 1.021 263 Q HN 0.699 nan 8.270 nan 0.000 0.519 264 T N 3.058 117.634 114.554 0.035 0.000 2.866 264 T HA -0.020 4.330 4.350 0.001 0.000 0.293 264 T C -0.038 174.662 174.700 0.001 0.000 1.005 264 T CA 0.433 62.548 62.100 0.024 0.000 1.162 264 T CB 0.317 69.212 68.868 0.045 0.000 0.968 264 T HN 0.104 nan 8.240 nan 0.000 0.530 265 E N 2.874 123.072 120.200 -0.003 0.000 2.392 265 E HA 0.038 4.389 4.350 0.001 0.000 0.264 265 E C 0.529 177.113 176.600 -0.028 0.000 1.024 265 E CA -0.256 56.133 56.400 -0.018 0.000 0.903 265 E CB 0.134 29.828 29.700 -0.010 0.000 0.963 265 E HN 0.649 nan 8.360 nan 0.000 0.432 266 N N 1.143 119.808 118.700 -0.059 0.000 2.727 266 N HA -0.311 4.429 4.740 0.001 0.000 0.249 266 N C 0.579 176.032 175.510 -0.095 0.000 1.048 266 N CA 0.208 53.203 53.050 -0.091 0.000 0.714 266 N CB -0.738 37.722 38.487 -0.046 0.000 0.959 266 N HN 0.628 nan 8.380 nan 0.000 0.544 267 A N 1.089 123.851 122.820 -0.097 0.000 1.892 267 A HA -0.198 4.123 4.320 0.001 0.000 0.218 267 A C 0.958 178.479 177.584 -0.105 0.000 1.188 267 A CA 1.818 53.821 52.037 -0.057 0.000 0.631 267 A CB -0.299 18.675 19.000 -0.043 0.000 0.822 267 A HN 0.604 nan 8.150 nan 0.000 0.447 268 E N -0.872 119.152 120.200 -0.294 0.000 2.222 268 E HA -0.143 4.207 4.350 0.001 0.000 0.189 268 E C -2.386 174.065 176.600 -0.248 0.000 1.415 268 E CA 0.287 56.343 56.400 -0.573 0.000 0.689 268 E CB -1.519 27.840 29.700 -0.569 0.000 1.107 268 E HN 0.569 nan 8.360 nan 0.000 0.350 269 P HA 0.006 nan 4.420 nan 0.000 0.271 269 P C -0.266 177.013 177.300 -0.035 0.000 1.216 269 P CA 0.582 63.682 63.100 0.001 0.000 0.771 269 P CB 0.883 32.552 31.700 -0.051 0.000 0.864 270 H N 1.413 120.552 119.070 0.115 0.000 3.466 270 H HA 0.317 4.874 4.556 0.001 0.000 0.213 270 H C 1.224 176.606 175.328 0.090 0.000 1.290 270 H CA 0.313 56.280 56.048 -0.135 0.000 1.639 270 H CB -0.601 28.873 29.762 -0.479 0.000 1.500 270 H HN 0.505 nan 8.280 nan 0.000 0.504 271 G N 0.614 109.532 108.800 0.197 0.000 2.544 271 G HA2 0.363 4.323 3.960 0.001 0.000 0.242 271 G HA3 0.363 4.323 3.960 0.001 0.000 0.242 271 G C -0.736 174.352 174.900 0.314 0.000 1.247 271 G CA -0.043 45.219 45.100 0.269 0.000 0.840 271 G HN 0.368 nan 8.290 nan 0.000 0.578 272 I N -0.087 120.675 120.570 0.320 0.000 2.802 272 I HA 0.679 4.850 4.170 0.001 0.000 0.298 272 I C -0.544 175.755 176.117 0.303 0.000 1.176 272 I CA -0.518 60.980 61.300 0.330 0.000 1.025 272 I CB 2.597 40.782 38.000 0.308 0.000 1.243 272 I HN 0.665 nan 8.210 nan 0.000 0.424 273 T N 5.213 119.948 114.554 0.302 0.000 2.868 273 T HA 0.490 4.840 4.350 0.001 0.000 0.306 273 T C -1.886 173.005 174.700 0.317 0.000 1.224 273 T CA -0.337 61.934 62.100 0.285 0.000 1.012 273 T CB 1.215 70.220 68.868 0.228 0.000 1.221 273 T HN 0.334 nan 8.240 nan 0.000 0.499 274 F N 2.260 122.277 119.950 0.112 0.000 2.402 274 F HA 0.690 5.217 4.527 0.000 0.000 0.355 274 F C 0.573 176.438 175.800 0.108 0.000 1.123 274 F CA -0.521 57.513 58.000 0.057 0.000 1.021 274 F CB 0.998 40.020 39.000 0.037 0.000 1.160 274 F HN 0.667 nan 8.300 nan 0.000 0.451 275 G N 5.111 113.779 108.800 -0.220 0.000 2.539 275 G HA2 0.155 4.116 3.960 0.001 0.000 0.258 275 G HA3 0.155 4.116 3.960 0.001 0.000 0.258 275 G C 0.597 175.343 174.900 -0.258 0.000 1.202 275 G CA -0.452 44.573 45.100 -0.125 0.000 0.851 275 G HN 0.858 nan 8.290 nan 0.000 0.556 276 K N -0.069 120.280 120.400 -0.085 0.000 2.113 276 K HA -0.170 4.150 4.320 0.001 0.000 0.208 276 K C 1.143 177.694 176.600 -0.082 0.000 1.047 276 K CA 1.765 58.027 56.287 -0.042 0.000 0.928 276 K CB -0.067 32.436 32.500 0.004 0.000 0.716 276 K HN 0.496 nan 8.250 nan 0.000 0.446 277 D N -0.133 120.203 120.400 -0.107 0.000 2.319 277 D HA 0.057 4.698 4.640 0.001 0.000 0.230 277 D C 1.063 177.247 176.300 -0.194 0.000 1.094 277 D CA 0.582 54.523 54.000 -0.098 0.000 0.856 277 D CB 0.218 40.992 40.800 -0.044 0.000 0.915 277 D HN 0.490 nan 8.370 nan 0.000 0.517 278 G N -0.389 108.141 108.800 -0.449 0.000 2.157 278 G HA2 -0.269 3.691 3.960 0.001 0.000 0.248 278 G HA3 -0.269 3.691 3.960 0.001 0.000 0.248 278 G C 0.251 174.747 174.900 -0.674 0.000 0.979 278 G CA 0.194 44.902 45.100 -0.654 0.000 0.650 278 G HN 0.416 nan 8.290 nan 0.000 0.529 279 S N -0.508 114.854 115.700 -0.564 0.000 2.564 279 S HA 0.482 4.953 4.470 0.001 0.000 0.278 279 S C 0.511 174.750 174.600 -0.602 0.000 1.333 279 S CA -0.171 57.699 58.200 -0.550 0.000 1.048 279 S CB 2.109 65.032 63.200 -0.462 0.000 0.900 279 S HN 0.686 nan 8.310 nan 0.000 0.505 280 V N 3.561 123.095 119.914 -0.633 0.000 2.347 280 V HA 0.334 4.454 4.120 0.001 0.000 0.280 280 V C -0.786 175.092 176.094 -0.361 0.000 1.021 280 V CA -0.577 61.451 62.300 -0.453 0.000 0.847 280 V CB 0.241 31.598 31.823 -0.778 0.000 0.990 280 V HN 0.840 nan 8.190 nan 0.000 0.444 281 W N 5.627 126.825 121.300 -0.170 0.000 2.551 281 W HA 0.805 5.466 4.660 0.001 0.000 0.330 281 W C -0.469 175.996 176.519 -0.089 0.000 1.063 281 W CA -0.664 56.504 57.345 -0.296 0.000 1.222 281 W CB 1.622 30.940 29.460 -0.236 0.000 1.349 281 W HN 0.554 nan 8.180 nan 0.000 0.536 282 F N 0.226 120.285 119.950 0.182 0.000 2.631 282 F HA 0.822 5.349 4.527 0.000 0.000 0.308 282 F C -0.479 175.378 175.800 0.095 0.000 1.097 282 F CA -2.375 55.699 58.000 0.124 0.000 0.952 282 F CB 0.688 39.731 39.000 0.072 0.000 1.307 282 F HN 0.384 nan 8.300 nan 0.000 0.450 283 A N 3.691 126.678 122.820 0.279 0.000 2.310 283 A HA 0.687 5.008 4.320 0.001 0.000 0.300 283 A C -0.498 177.238 177.584 0.253 0.000 1.269 283 A CA -0.480 51.666 52.037 0.181 0.000 0.909 283 A CB -0.141 18.972 19.000 0.189 0.000 1.144 283 A HN 0.789 nan 8.150 nan 0.000 0.540 284 L N 1.837 123.185 121.223 0.207 0.000 2.469 284 L HA 0.317 4.657 4.340 0.001 0.000 0.253 284 L C 1.915 178.904 176.870 0.197 0.000 1.143 284 L CA -0.682 54.277 54.840 0.199 0.000 0.804 284 L CB 0.527 42.689 42.059 0.172 0.000 1.214 284 L HN 0.895 nan 8.230 nan 0.000 0.476 285 K N 0.177 120.681 120.400 0.174 0.000 2.074 285 K HA -0.198 4.122 4.320 0.001 0.000 0.209 285 K C 1.484 178.187 176.600 0.172 0.000 1.048 285 K CA 2.285 58.695 56.287 0.206 0.000 0.926 285 K CB -0.036 32.550 32.500 0.143 0.000 0.713 285 K HN 0.899 nan 8.250 nan 0.000 0.444 286 C N -1.195 118.178 119.300 0.120 0.000 3.642 286 C HA 0.402 4.862 4.460 0.001 0.000 0.305 286 C C -0.090 174.945 174.990 0.075 0.000 1.492 286 C CA -0.712 58.362 59.018 0.094 0.000 1.809 286 C CB -0.364 27.420 27.740 0.073 0.000 2.639 286 C HN 0.380 nan 8.230 nan 0.000 0.672 287 K N -0.026 120.412 120.400 0.064 0.000 2.556 287 K HA 0.649 4.970 4.320 0.001 0.000 0.289 287 K C -1.579 175.007 176.600 -0.022 0.000 1.040 287 K CA -0.774 55.529 56.287 0.027 0.000 0.894 287 K CB 0.497 33.022 32.500 0.041 0.000 1.547 287 K HN -0.041 nan 8.250 nan 0.000 0.417 288 I N 1.307 121.843 120.570 -0.057 0.000 2.359 288 I HA 0.424 4.595 4.170 0.001 0.000 0.294 288 I C 0.463 176.564 176.117 -0.027 0.000 0.987 288 I CA -0.124 61.111 61.300 -0.109 0.000 1.225 288 I CB 0.853 38.697 38.000 -0.260 0.000 1.366 288 I HN 0.848 nan 8.210 nan 0.000 0.466 289 G N 4.946 113.575 108.800 -0.285 0.000 2.432 289 G HA2 0.625 4.585 3.960 0.001 0.000 0.331 289 G HA3 0.625 4.585 3.960 0.001 0.000 0.331 289 G C -0.988 173.193 174.900 -1.199 0.000 1.170 289 G CA -0.558 44.174 45.100 -0.614 0.000 0.943 289 G HN 0.559 nan 8.290 nan 0.000 0.483 290 K N 0.571 120.455 120.400 -0.860 0.000 2.468 290 K HA 0.555 4.875 4.320 0.001 0.000 0.252 290 K C -1.891 174.403 176.600 -0.509 0.000 0.932 290 K CA -0.804 54.917 56.287 -0.944 0.000 0.794 290 K CB 2.189 34.084 32.500 -1.010 0.000 1.241 290 K HN 0.342 nan 8.250 nan 0.000 0.428 291 L N 4.131 125.094 121.223 -0.434 0.000 2.362 291 L HA 0.545 4.886 4.340 0.001 0.000 0.275 291 L C -1.511 175.043 176.870 -0.526 0.000 0.998 291 L CA -0.269 54.383 54.840 -0.313 0.000 0.820 291 L CB 1.493 43.452 42.059 -0.167 0.000 1.270 291 L HN 0.688 nan 8.230 nan 0.000 0.415 292 N N 5.671 124.000 118.700 -0.619 0.000 2.272 292 N HA 0.551 5.292 4.740 0.001 0.000 0.305 292 N C -1.272 173.972 175.510 -0.444 0.000 1.103 292 N CA -0.599 52.043 53.050 -0.680 0.000 0.791 292 N CB 2.521 40.312 38.487 -1.160 0.000 1.356 292 N HN 0.490 nan 8.380 nan 0.000 0.486 293 L N 1.350 122.470 121.223 -0.171 0.000 2.344 293 L HA 0.430 4.770 4.340 0.001 0.000 0.272 293 L C 0.270 177.218 176.870 0.131 0.000 1.035 293 L CA -0.668 54.200 54.840 0.047 0.000 0.807 293 L CB 1.251 43.384 42.059 0.124 0.000 1.237 293 L HN 0.468 nan 8.230 nan 0.000 0.442 294 N N 0.000 118.808 118.700 0.180 0.000 1.763 294 N HA 0.000 4.740 4.740 0.001 0.000 0.220 294 N CA 0.000 53.142 53.050 0.153 0.000 0.885 294 N CB 0.000 38.568 38.487 0.134 0.000 1.341 294 N HN 0.000 nan 8.380 nan 0.000 0.667