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 2a3v_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGSQFLLSVR EFMQTRYYAK KTIEAYLHWI TRYIHFHNKK HPSLMGDKEV DATA SEQUENCE EEFLTYLAVQ GKVATKTQSL ALNSLSFLYK EILKTPLSLE IRFQRSQLER DATA SEQUENCE KLPVVLTRDE IRRLLEIVDP KHQLPIKLLY GSGLRLMECM RLRVQDIDFD DATA SEQUENCE YGAIRIWQGK GGKNRTVTLA KELYPHLKEQ IALAKRYYDR DLHQKNYGGV DATA SEQUENCE WLPTALKEKY PNAPYEFRWH YLFPSFQLSL DPESDVMRRH HMNETVLQKA DATA SEQUENCE VRRSAQEAGI EKTVTCHTLR HSFATHLLEV GADIRTVQEQ LGHTDVKTTQ DATA SEQUENCE IYTHVLDRGA SGVLSPLSRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 G N 0.854 109.678 108.800 0.041 0.000 2.562 2 G HA2 0.592 4.552 3.960 -0.000 0.000 0.275 2 G HA3 0.592 4.552 3.960 -0.000 0.000 0.275 2 G C -0.065 174.880 174.900 0.075 0.000 1.196 2 G CA -0.259 44.879 45.100 0.064 0.000 0.908 2 G HN 0.770 nan 8.290 nan 0.000 0.524 3 S N -0.548 115.215 115.700 0.104 0.000 2.593 3 S HA 0.116 4.586 4.470 -0.000 0.000 0.269 3 S C 1.025 175.686 174.600 0.102 0.000 1.334 3 S CA -0.464 57.802 58.200 0.109 0.000 1.015 3 S CB 1.551 64.837 63.200 0.142 0.000 0.912 3 S HN 0.676 nan 8.310 nan 0.000 0.541 4 Q N -0.492 119.372 119.800 0.107 0.000 2.297 4 Q HA -0.019 4.321 4.340 -0.000 0.000 0.204 4 Q C 1.328 177.410 176.000 0.137 0.000 0.962 4 Q CA 0.894 56.755 55.803 0.095 0.000 0.879 4 Q CB -0.265 28.522 28.738 0.081 0.000 0.947 4 Q HN 0.814 nan 8.270 nan 0.000 0.462 5 F N 0.885 120.850 119.950 0.025 0.000 2.128 5 F HA -0.154 4.373 4.527 -0.000 0.000 0.295 5 F C 1.717 177.532 175.800 0.025 0.000 1.100 5 F CA 0.838 58.858 58.000 0.033 0.000 1.260 5 F CB -0.137 38.894 39.000 0.050 0.000 1.009 5 F HN -0.007 nan 8.300 nan 0.000 0.476 6 L N 0.430 121.628 121.223 -0.042 0.000 2.042 6 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 6 L C 2.554 179.350 176.870 -0.125 0.000 1.076 6 L CA 1.386 56.147 54.840 -0.132 0.000 0.749 6 L CB -1.526 40.545 42.059 0.019 0.000 0.893 6 L HN 0.297 nan 8.230 nan 0.000 0.432 7 L N -0.105 121.088 121.223 -0.050 0.000 2.083 7 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 7 L C 2.699 179.539 176.870 -0.049 0.000 1.083 7 L CA 2.125 56.948 54.840 -0.029 0.000 0.752 7 L CB -0.544 41.517 42.059 0.005 0.000 0.899 7 L HN 0.461 nan 8.230 nan 0.000 0.433 8 S N -1.398 114.251 115.700 -0.086 0.000 2.406 8 S HA -0.104 4.366 4.470 -0.000 0.000 0.228 8 S C 1.947 176.490 174.600 -0.095 0.000 1.020 8 S CA 1.092 59.251 58.200 -0.069 0.000 0.965 8 S CB -0.686 62.481 63.200 -0.054 0.000 0.798 8 S HN 0.241 nan 8.310 nan 0.000 0.488 9 V N 2.592 122.356 119.914 -0.250 0.000 2.307 9 V HA -0.085 4.035 4.120 -0.000 0.000 0.245 9 V C 2.910 179.002 176.094 -0.003 0.000 1.045 9 V CA 2.020 64.201 62.300 -0.199 0.000 1.024 9 V CB -0.900 30.702 31.823 -0.369 0.000 0.651 9 V HN 0.552 nan 8.190 nan 0.000 0.449 10 R N 0.309 120.790 120.500 -0.031 0.000 2.117 10 R HA -0.239 4.101 4.340 -0.000 0.000 0.243 10 R C 2.149 178.467 176.300 0.029 0.000 1.143 10 R CA 2.237 58.341 56.100 0.006 0.000 0.968 10 R CB -0.186 30.110 30.300 -0.007 0.000 0.863 10 R HN 0.652 nan 8.270 nan 0.000 0.444 11 E N -0.620 119.599 120.200 0.031 0.000 2.112 11 E HA -0.159 4.191 4.350 -0.000 0.000 0.190 11 E C 1.703 178.336 176.600 0.055 0.000 0.979 11 E CA 0.939 57.355 56.400 0.027 0.000 0.814 11 E CB -0.203 29.507 29.700 0.017 0.000 0.762 11 E HN 0.328 nan 8.360 nan 0.000 0.460 12 F N 1.474 121.397 119.950 -0.045 0.000 2.095 12 F HA -0.244 4.283 4.527 -0.000 0.000 0.298 12 F C 2.169 177.975 175.800 0.010 0.000 1.104 12 F CA 1.600 59.587 58.000 -0.023 0.000 1.232 12 F CB -0.011 38.968 39.000 -0.035 0.000 0.987 12 F HN -0.074 nan 8.300 nan 0.000 0.475 13 M N -0.270 119.496 119.600 0.276 0.000 2.099 13 M HA -0.251 4.229 4.480 -0.000 0.000 0.262 13 M C 2.216 178.550 176.300 0.056 0.000 1.067 13 M CA 1.786 57.156 55.300 0.117 0.000 1.124 13 M CB -0.710 31.864 32.600 -0.043 0.000 1.353 13 M HN 0.148 nan 8.290 nan 0.000 0.410 14 Q N -0.511 119.296 119.800 0.012 0.000 2.308 14 Q HA -0.150 4.190 4.340 -0.000 0.000 0.209 14 Q C 1.722 177.627 176.000 -0.158 0.000 0.985 14 Q CA 1.631 57.422 55.803 -0.021 0.000 0.881 14 Q CB -0.149 28.580 28.738 -0.016 0.000 0.917 14 Q HN 0.506 nan 8.270 nan 0.000 0.443 15 T N -0.480 113.938 114.554 -0.226 0.000 2.978 15 T HA 0.007 4.357 4.350 -0.000 0.000 0.262 15 T C 1.215 175.584 174.700 -0.551 0.000 1.063 15 T CA 0.612 62.467 62.100 -0.408 0.000 1.140 15 T CB 0.109 68.775 68.868 -0.338 0.000 0.886 15 T HN 0.060 nan 8.240 nan 0.000 0.470 16 R N 0.165 120.515 120.500 -0.250 0.000 2.320 16 R HA 0.229 4.569 4.340 -0.000 0.000 0.211 16 R C -0.403 175.952 176.300 0.091 0.000 0.931 16 R CA -0.121 55.955 56.100 -0.040 0.000 1.071 16 R CB -0.772 29.704 30.300 0.294 0.000 1.025 16 R HN 0.334 nan 8.270 nan 0.000 0.495 17 Y N -3.400 116.981 120.300 0.135 0.000 4.272 17 Y HA -0.320 4.230 4.550 -0.000 0.000 0.232 17 Y C -0.426 175.531 175.900 0.094 0.000 1.149 17 Y CA -0.377 57.790 58.100 0.111 0.000 1.961 17 Y CB -3.061 35.444 38.460 0.075 0.000 1.611 17 Y HN 0.081 nan 8.280 nan 0.000 0.682 18 Y N -0.001 120.342 120.300 0.073 0.000 2.550 18 Y HA 0.325 4.875 4.550 -0.000 0.000 0.343 18 Y C 1.233 177.118 175.900 -0.025 0.000 1.245 18 Y CA -0.111 57.980 58.100 -0.015 0.000 1.462 18 Y CB 0.435 38.823 38.460 -0.121 0.000 1.340 18 Y HN 0.300 nan 8.280 nan 0.000 0.604 19 A N 3.485 126.344 122.820 0.065 0.000 2.483 19 A HA 0.046 4.366 4.320 -0.000 0.000 0.238 19 A C 1.643 179.219 177.584 -0.015 0.000 1.070 19 A CA -0.025 52.011 52.037 -0.001 0.000 0.770 19 A CB 0.121 19.099 19.000 -0.038 0.000 1.008 19 A HN 0.996 nan 8.150 nan 0.000 0.497 20 K N 0.778 121.153 120.400 -0.043 0.000 2.032 20 K HA -0.165 4.155 4.320 -0.000 0.000 0.209 20 K C 1.461 178.036 176.600 -0.041 0.000 1.048 20 K CA 1.804 58.065 56.287 -0.045 0.000 0.927 20 K CB -0.125 32.335 32.500 -0.066 0.000 0.712 20 K HN 0.637 nan 8.250 nan 0.000 0.441 21 K N 0.127 120.503 120.400 -0.041 0.000 2.280 21 K HA -0.078 4.242 4.320 -0.000 0.000 0.202 21 K C 2.020 178.592 176.600 -0.047 0.000 1.047 21 K CA 1.406 57.673 56.287 -0.033 0.000 0.942 21 K CB -0.154 32.331 32.500 -0.025 0.000 0.739 21 K HN 0.299 nan 8.250 nan 0.000 0.457 22 T N 1.730 116.228 114.554 -0.093 0.000 2.770 22 T HA -0.007 4.343 4.350 -0.000 0.000 0.263 22 T C 2.058 176.609 174.700 -0.248 0.000 1.039 22 T CA 0.758 62.723 62.100 -0.225 0.000 1.142 22 T CB -0.082 68.624 68.868 -0.270 0.000 0.868 22 T HN 0.105 nan 8.240 nan 0.000 0.435 23 I N 1.145 121.628 120.570 -0.145 0.000 2.127 23 I HA -0.206 3.963 4.170 -0.000 0.000 0.241 23 I C 2.635 178.750 176.117 -0.003 0.000 1.075 23 I CA 1.527 62.776 61.300 -0.085 0.000 1.334 23 I CB -0.391 37.584 38.000 -0.042 0.000 1.040 23 I HN 0.335 nan 8.210 nan 0.000 0.405 24 E N 0.885 121.084 120.200 -0.001 0.000 2.058 24 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 24 E C 2.286 178.927 176.600 0.069 0.000 0.997 24 E CA 1.441 57.856 56.400 0.025 0.000 0.801 24 E CB -0.274 29.428 29.700 0.003 0.000 0.746 24 E HN 0.551 nan 8.360 nan 0.000 0.450 25 A N 1.043 123.916 122.820 0.089 0.000 1.835 25 A HA -0.208 4.112 4.320 -0.000 0.000 0.215 25 A C 2.016 179.840 177.584 0.401 0.000 1.199 25 A CA 1.480 53.643 52.037 0.210 0.000 0.615 25 A CB -1.030 18.118 19.000 0.247 0.000 0.838 25 A HN 0.235 nan 8.150 nan 0.000 0.444 26 Y N -0.700 119.685 120.300 0.141 0.000 2.114 26 Y HA -0.195 4.355 4.550 -0.000 0.000 0.282 26 Y C 2.331 178.327 175.900 0.159 0.000 1.165 26 Y CA 1.096 59.295 58.100 0.166 0.000 1.148 26 Y CB -1.122 37.343 38.460 0.008 0.000 0.972 26 Y HN 0.213 nan 8.280 nan 0.000 0.504 27 L N -0.524 120.851 121.223 0.254 0.000 2.012 27 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 27 L C 2.649 179.581 176.870 0.104 0.000 1.073 27 L CA 2.078 57.004 54.840 0.144 0.000 0.748 27 L CB -1.309 40.799 42.059 0.082 0.000 0.891 27 L HN 0.357 nan 8.230 nan 0.000 0.431 28 H N -1.711 117.329 119.070 -0.050 0.000 2.353 28 H HA -0.267 4.289 4.556 -0.000 0.000 0.298 28 H C 1.982 177.123 175.328 -0.313 0.000 1.103 28 H CA 2.474 58.375 56.048 -0.245 0.000 1.293 28 H CB -0.325 29.166 29.762 -0.452 0.000 1.372 28 H HN 0.461 nan 8.280 nan 0.000 0.501 29 W N 0.313 121.802 121.300 0.315 0.000 2.584 29 W HA 0.108 4.768 4.660 -0.000 0.000 0.264 29 W C 2.677 179.316 176.519 0.200 0.000 1.264 29 W CA -0.039 57.486 57.345 0.300 0.000 1.306 29 W CB 0.051 29.689 29.460 0.296 0.000 1.110 29 W HN 0.109 nan 8.180 nan 0.000 0.606 30 I N 0.084 120.821 120.570 0.278 0.000 2.333 30 I HA -0.249 3.921 4.170 -0.000 0.000 0.246 30 I C 2.782 179.013 176.117 0.189 0.000 1.106 30 I CA 1.809 63.254 61.300 0.241 0.000 1.411 30 I CB -0.889 37.227 38.000 0.193 0.000 1.082 30 I HN -0.014 nan 8.210 nan 0.000 0.420 31 T N -0.985 113.630 114.554 0.102 0.000 2.821 31 T HA -0.217 4.133 4.350 -0.000 0.000 0.267 31 T C 2.056 176.820 174.700 0.108 0.000 1.046 31 T CA 1.049 63.209 62.100 0.100 0.000 1.139 31 T CB -0.326 68.612 68.868 0.117 0.000 0.871 31 T HN 0.202 nan 8.240 nan 0.000 0.454 32 R N -0.975 119.543 120.500 0.031 0.000 2.115 32 R HA -0.036 4.304 4.340 -0.000 0.000 0.230 32 R C 2.287 178.573 176.300 -0.022 0.000 1.111 32 R CA 1.240 57.399 56.100 0.098 0.000 0.976 32 R CB -0.491 29.902 30.300 0.155 0.000 0.870 32 R HN 0.608 nan 8.270 nan 0.000 0.445 33 Y N 0.765 120.826 120.300 -0.399 0.000 2.163 33 Y HA -0.146 4.404 4.550 -0.000 0.000 0.288 33 Y C 1.714 177.404 175.900 -0.350 0.000 1.136 33 Y CA 1.461 58.987 58.100 -0.957 0.000 1.147 33 Y CB -0.307 37.832 38.460 -0.535 0.000 0.987 33 Y HN -0.034 nan 8.280 nan 0.000 0.509 34 I N -0.168 120.240 120.570 -0.270 0.000 2.076 34 I HA -0.372 3.798 4.170 -0.000 0.000 0.237 34 I C 2.185 178.115 176.117 -0.311 0.000 1.059 34 I CA 1.710 62.800 61.300 -0.350 0.000 1.317 34 I CB -0.721 37.114 38.000 -0.275 0.000 1.037 34 I HN 0.288 nan 8.210 nan 0.000 0.398 35 H N -0.390 118.629 119.070 -0.084 0.000 2.566 35 H HA -0.181 4.375 4.556 -0.000 0.000 0.285 35 H C 1.628 176.919 175.328 -0.061 0.000 1.041 35 H CA 1.077 57.091 56.048 -0.058 0.000 1.207 35 H CB -0.254 29.497 29.762 -0.020 0.000 1.353 35 H HN 0.380 nan 8.280 nan 0.000 0.604 36 F N 0.391 120.193 119.950 -0.246 0.000 2.619 36 F HA 0.015 4.542 4.527 -0.000 0.000 0.293 36 F C 1.325 176.834 175.800 -0.485 0.000 1.119 36 F CA 0.522 58.299 58.000 -0.372 0.000 1.445 36 F CB 0.316 39.036 39.000 -0.467 0.000 1.119 36 F HN 0.070 nan 8.300 nan 0.000 0.573 37 H N 1.372 120.246 119.070 -0.327 0.000 2.503 37 H HA 0.295 4.851 4.556 -0.000 0.000 0.296 37 H C -0.243 174.922 175.328 -0.272 0.000 1.097 37 H CA -0.272 55.554 56.048 -0.371 0.000 1.055 37 H CB -1.074 28.478 29.762 -0.351 0.000 1.580 37 H HN 0.325 nan 8.280 nan 0.000 0.546 38 N N 2.461 121.067 118.700 -0.157 0.000 2.696 38 N HA -0.224 4.516 4.740 -0.000 0.000 0.256 38 N C -0.184 175.271 175.510 -0.091 0.000 1.031 38 N CA 0.266 53.256 53.050 -0.100 0.000 0.730 38 N CB -0.342 38.086 38.487 -0.097 0.000 0.894 38 N HN 0.378 nan 8.380 nan 0.000 0.544 39 K N -2.608 117.715 120.400 -0.128 0.000 2.971 39 K HA -0.281 4.039 4.320 -0.000 0.000 0.265 39 K C 0.275 176.781 176.600 -0.156 0.000 1.052 39 K CA 1.174 57.348 56.287 -0.188 0.000 0.780 39 K CB -0.926 31.512 32.500 -0.102 0.000 1.214 39 K HN 0.627 nan 8.250 nan 0.000 0.478 40 K N 1.518 121.831 120.400 -0.144 0.000 2.414 40 K HA 0.004 4.324 4.320 -0.000 0.000 0.272 40 K C 0.081 176.590 176.600 -0.151 0.000 0.993 40 K CA -0.028 56.183 56.287 -0.128 0.000 0.964 40 K CB 0.341 32.762 32.500 -0.132 0.000 0.925 40 K HN 0.105 nan 8.250 nan 0.000 0.487 41 H N 4.442 123.368 119.070 -0.240 0.000 2.886 41 H HA 0.048 4.604 4.556 -0.000 0.000 0.329 41 H C -1.704 173.456 175.328 -0.279 0.000 1.044 41 H CA -1.582 54.270 56.048 -0.327 0.000 1.456 41 H CB 1.207 30.788 29.762 -0.301 0.000 1.464 41 H HN 0.430 nan 8.280 nan 0.000 0.573 42 P HA -0.130 nan 4.420 nan 0.000 0.228 42 P C 1.111 178.198 177.300 -0.355 0.000 1.151 42 P CA 0.934 63.799 63.100 -0.391 0.000 0.770 42 P CB 0.423 31.922 31.700 -0.336 0.000 0.786 43 S N -1.012 114.353 115.700 -0.557 0.000 2.527 43 S HA 0.036 4.506 4.470 -0.000 0.000 0.222 43 S C 1.485 176.075 174.600 -0.017 0.000 0.985 43 S CA 0.181 58.263 58.200 -0.197 0.000 0.921 43 S CB -0.587 62.591 63.200 -0.037 0.000 0.772 43 S HN -0.054 nan 8.310 nan 0.000 0.529 44 L N 0.890 122.097 121.223 -0.027 0.000 2.607 44 L HA 0.466 4.805 4.340 -0.000 0.000 0.228 44 L C 0.566 177.425 176.870 -0.018 0.000 1.123 44 L CA 0.534 55.369 54.840 -0.008 0.000 0.890 44 L CB -0.210 41.838 42.059 -0.019 0.000 1.103 44 L HN 0.323 nan 8.230 nan 0.000 0.468 45 M N -2.046 117.560 119.600 0.011 0.000 2.762 45 M HA 0.672 5.152 4.480 -0.000 0.000 0.306 45 M C 0.459 176.832 176.300 0.121 0.000 1.223 45 M CA -0.425 54.889 55.300 0.022 0.000 0.896 45 M CB 1.991 34.569 32.600 -0.037 0.000 1.684 45 M HN 0.002 nan 8.290 nan 0.000 0.491 46 G N -0.535 108.284 108.800 0.032 0.000 2.871 46 G HA2 0.285 4.245 3.960 -0.000 0.000 0.282 46 G HA3 0.285 4.245 3.960 -0.000 0.000 0.282 46 G C -0.563 174.262 174.900 -0.125 0.000 1.212 46 G CA -0.343 44.711 45.100 -0.076 0.000 0.812 46 G HN 0.589 nan 8.290 nan 0.000 0.547 47 D N 0.054 120.372 120.400 -0.137 0.000 2.126 47 D HA -0.156 4.484 4.640 -0.000 0.000 0.190 47 D C 2.067 178.360 176.300 -0.011 0.000 1.001 47 D CA 1.538 55.480 54.000 -0.096 0.000 0.841 47 D CB -0.094 40.664 40.800 -0.070 0.000 0.949 47 D HN 0.450 nan 8.370 nan 0.000 0.446 48 K N 0.470 120.873 120.400 0.006 0.000 2.034 48 K HA -0.265 4.054 4.320 -0.000 0.000 0.214 48 K C 1.927 178.594 176.600 0.110 0.000 1.051 48 K CA 1.787 58.101 56.287 0.045 0.000 0.931 48 K CB -0.007 32.508 32.500 0.026 0.000 0.715 48 K HN 0.012 nan 8.250 nan 0.000 0.446 49 E N -0.055 120.206 120.200 0.102 0.000 2.106 49 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 49 E C 1.934 178.838 176.600 0.507 0.000 0.984 49 E CA 1.119 57.645 56.400 0.209 0.000 0.806 49 E CB 0.014 29.634 29.700 -0.134 0.000 0.750 49 E HN 0.099 nan 8.360 nan 0.000 0.458 50 V N 0.968 121.083 119.914 0.334 0.000 2.295 50 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 50 V C 2.330 178.587 176.094 0.273 0.000 1.049 50 V CA 2.124 64.597 62.300 0.289 0.000 1.024 50 V CB -0.427 31.375 31.823 -0.035 0.000 0.648 50 V HN 0.289 nan 8.190 nan 0.000 0.447 51 E N -0.010 120.289 120.200 0.165 0.000 2.110 51 E HA -0.257 4.093 4.350 -0.000 0.000 0.193 51 E C 2.182 178.889 176.600 0.178 0.000 0.988 51 E CA 1.494 57.967 56.400 0.122 0.000 0.804 51 E CB -0.055 29.689 29.700 0.074 0.000 0.745 51 E HN 0.704 nan 8.360 nan 0.000 0.458 52 E N -0.418 119.950 120.200 0.279 0.000 2.110 52 E HA -0.184 4.166 4.350 -0.000 0.000 0.193 52 E C 1.772 178.599 176.600 0.378 0.000 0.988 52 E CA 0.907 57.513 56.400 0.344 0.000 0.804 52 E CB -0.172 29.797 29.700 0.449 0.000 0.745 52 E HN 0.284 nan 8.360 nan 0.000 0.458 53 F N 1.223 121.310 119.950 0.228 0.000 2.128 53 F HA -0.140 4.387 4.527 -0.000 0.000 0.295 53 F C 1.838 177.623 175.800 -0.025 0.000 1.100 53 F CA 0.858 58.822 58.000 -0.060 0.000 1.260 53 F CB -0.271 38.857 39.000 0.213 0.000 1.009 53 F HN -0.069 nan 8.300 nan 0.000 0.476 54 L N 0.461 121.619 121.223 -0.108 0.000 2.012 54 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 54 L C 2.535 179.283 176.870 -0.204 0.000 1.073 54 L CA 2.386 57.073 54.840 -0.255 0.000 0.748 54 L CB -1.735 40.260 42.059 -0.106 0.000 0.891 54 L HN 0.157 nan 8.230 nan 0.000 0.431 55 T N -1.738 112.781 114.554 -0.058 0.000 2.759 55 T HA -0.266 4.084 4.350 -0.000 0.000 0.269 55 T C 1.720 176.402 174.700 -0.031 0.000 1.042 55 T CA 1.593 63.679 62.100 -0.023 0.000 1.140 55 T CB -0.472 68.430 68.868 0.057 0.000 0.864 55 T HN 0.360 nan 8.240 nan 0.000 0.455 56 Y N 2.019 122.216 120.300 -0.171 0.000 2.145 56 Y HA -0.088 4.462 4.550 -0.000 0.000 0.286 56 Y C 1.945 177.701 175.900 -0.240 0.000 1.145 56 Y CA 1.028 59.014 58.100 -0.190 0.000 1.148 56 Y CB -0.713 37.495 38.460 -0.420 0.000 0.981 56 Y HN 0.133 nan 8.280 nan 0.000 0.507 57 L N 0.001 120.851 121.223 -0.621 0.000 2.012 57 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 57 L C 2.852 179.481 176.870 -0.401 0.000 1.073 57 L CA 1.327 55.791 54.840 -0.626 0.000 0.748 57 L CB -1.214 40.481 42.059 -0.607 0.000 0.891 57 L HN 0.365 nan 8.230 nan 0.000 0.431 58 A N -0.428 122.214 122.820 -0.296 0.000 1.865 58 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 58 A C 1.570 179.059 177.584 -0.158 0.000 1.191 58 A CA 1.253 53.174 52.037 -0.193 0.000 0.623 58 A CB -0.681 18.235 19.000 -0.140 0.000 0.826 58 A HN 0.128 nan 8.150 nan 0.000 0.444 59 V N 0.695 120.525 119.914 -0.140 0.000 3.665 59 V HA 0.070 4.190 4.120 -0.000 0.000 0.279 59 V C 0.559 176.575 176.094 -0.129 0.000 1.000 59 V CA -0.180 62.066 62.300 -0.090 0.000 0.935 59 V CB 0.465 32.272 31.823 -0.027 0.000 1.240 59 V HN 0.781 nan 8.190 nan 0.000 0.418 60 Q N 1.107 120.868 119.800 -0.064 0.000 4.129 60 Q HA -0.114 4.226 4.340 -0.000 0.000 0.390 60 Q C 0.357 176.213 176.000 -0.241 0.000 1.090 60 Q CA 1.236 56.995 55.803 -0.074 0.000 1.344 60 Q CB -1.041 27.713 28.738 0.028 0.000 1.031 60 Q HN 1.135 nan 8.270 nan 0.000 0.470 61 G N 2.631 111.291 108.800 -0.233 0.000 3.845 61 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.198 61 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.198 61 G C -0.249 174.545 174.900 -0.177 0.000 0.890 61 G CA -0.221 44.690 45.100 -0.315 0.000 0.885 61 G HN 0.366 nan 8.290 nan 0.000 0.407 62 K N 0.284 120.590 120.400 -0.156 0.000 3.071 62 K HA -0.151 4.169 4.320 -0.000 0.000 0.262 62 K C 0.526 177.068 176.600 -0.097 0.000 0.977 62 K CA 0.844 57.069 56.287 -0.103 0.000 0.721 62 K CB -2.178 30.283 32.500 -0.064 0.000 1.293 62 K HN 0.600 nan 8.250 nan 0.000 0.475 63 V N 0.359 120.193 119.914 -0.134 0.000 3.133 63 V HA 0.411 4.531 4.120 -0.000 0.000 0.305 63 V C 0.902 176.932 176.094 -0.107 0.000 1.084 63 V CA 0.052 62.283 62.300 -0.115 0.000 1.089 63 V CB 1.513 33.237 31.823 -0.164 0.000 1.073 63 V HN 0.507 nan 8.190 nan 0.000 0.477 64 A N 2.295 125.062 122.820 -0.089 0.000 2.340 64 A HA 0.376 4.696 4.320 -0.000 0.000 0.268 64 A C 1.475 178.998 177.584 -0.101 0.000 1.100 64 A CA 0.566 52.557 52.037 -0.077 0.000 0.803 64 A CB 0.677 19.646 19.000 -0.052 0.000 1.043 64 A HN 1.100 nan 8.150 nan 0.000 0.488 65 T N 0.721 115.228 114.554 -0.079 0.000 2.721 65 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 65 T C 1.668 176.311 174.700 -0.096 0.000 1.038 65 T CA 2.439 64.492 62.100 -0.079 0.000 1.145 65 T CB -0.411 68.433 68.868 -0.040 0.000 0.858 65 T HN 0.696 nan 8.240 nan 0.000 0.459 66 K N -0.120 120.230 120.400 -0.083 0.000 2.097 66 K HA -0.056 4.264 4.320 -0.000 0.000 0.205 66 K C 2.708 179.230 176.600 -0.130 0.000 1.050 66 K CA 1.709 57.944 56.287 -0.087 0.000 0.938 66 K CB -0.350 32.117 32.500 -0.055 0.000 0.718 66 K HN 0.605 nan 8.250 nan 0.000 0.442 67 T N -0.919 113.545 114.554 -0.150 0.000 2.904 67 T HA -0.168 4.182 4.350 -0.000 0.000 0.267 67 T C 1.879 176.300 174.700 -0.466 0.000 1.059 67 T CA 0.988 62.942 62.100 -0.243 0.000 1.137 67 T CB 0.035 68.809 68.868 -0.156 0.000 0.879 67 T HN 0.184 nan 8.240 nan 0.000 0.467 68 Q N 0.068 119.650 119.800 -0.363 0.000 2.230 68 Q HA -0.036 4.304 4.340 -0.000 0.000 0.202 68 Q C 2.418 178.219 176.000 -0.332 0.000 0.963 68 Q CA 1.296 56.855 55.803 -0.407 0.000 0.866 68 Q CB -0.340 28.226 28.738 -0.286 0.000 0.931 68 Q HN 0.610 nan 8.270 nan 0.000 0.452 69 S N 0.072 115.628 115.700 -0.239 0.000 2.406 69 S HA -0.092 4.378 4.470 -0.000 0.000 0.228 69 S C 1.768 176.259 174.600 -0.182 0.000 1.020 69 S CA 0.561 58.660 58.200 -0.168 0.000 0.965 69 S CB -0.096 63.035 63.200 -0.115 0.000 0.798 69 S HN 0.422 nan 8.310 nan 0.000 0.488 70 L N 1.834 122.916 121.223 -0.235 0.000 2.109 70 L HA 0.231 4.571 4.340 -0.000 0.000 0.207 70 L C 2.423 179.110 176.870 -0.306 0.000 1.086 70 L CA 1.856 56.588 54.840 -0.180 0.000 0.760 70 L CB -1.274 40.719 42.059 -0.110 0.000 0.910 70 L HN 0.290 nan 8.230 nan 0.000 0.437 71 A N -0.400 122.046 122.820 -0.623 0.000 1.883 71 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 71 A C 2.234 179.710 177.584 -0.180 0.000 1.186 71 A CA 1.923 53.655 52.037 -0.508 0.000 0.624 71 A CB -1.095 17.518 19.000 -0.645 0.000 0.822 71 A HN 0.464 nan 8.150 nan 0.000 0.444 72 L N 0.065 121.174 121.223 -0.191 0.000 2.131 72 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 72 L C 1.655 178.457 176.870 -0.113 0.000 1.092 72 L CA 2.113 56.882 54.840 -0.119 0.000 0.759 72 L CB -1.314 40.683 42.059 -0.103 0.000 0.903 72 L HN 0.359 nan 8.230 nan 0.000 0.435 73 N N -0.089 118.532 118.700 -0.132 0.000 2.166 73 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 73 N C 1.898 177.187 175.510 -0.369 0.000 1.019 73 N CA 1.488 54.460 53.050 -0.130 0.000 0.856 73 N CB -0.100 38.372 38.487 -0.025 0.000 0.993 73 N HN 0.328 nan 8.380 nan 0.000 0.426 74 S N 1.456 116.859 115.700 -0.495 0.000 2.344 74 S HA 0.014 4.484 4.470 -0.000 0.000 0.217 74 S C 2.165 176.637 174.600 -0.213 0.000 1.033 74 S CA 0.721 58.517 58.200 -0.675 0.000 1.017 74 S CB -0.453 62.661 63.200 -0.143 0.000 0.941 74 S HN 0.243 nan 8.310 nan 0.000 0.430 75 L N 1.438 122.607 121.223 -0.089 0.000 2.079 75 L HA -0.124 4.215 4.340 -0.000 0.000 0.210 75 L C 2.526 179.445 176.870 0.082 0.000 1.081 75 L CA 1.000 55.827 54.840 -0.021 0.000 0.752 75 L CB -0.840 41.117 42.059 -0.171 0.000 0.896 75 L HN 0.272 nan 8.230 nan 0.000 0.433 76 S N -0.232 115.473 115.700 0.007 0.000 2.382 76 S HA -0.178 4.292 4.470 -0.000 0.000 0.228 76 S C 1.745 176.424 174.600 0.132 0.000 1.027 76 S CA 1.319 59.552 58.200 0.055 0.000 0.991 76 S CB -0.322 62.898 63.200 0.034 0.000 0.823 76 S HN 0.415 nan 8.310 nan 0.000 0.469 77 F N 2.329 122.254 119.950 -0.042 0.000 2.128 77 F HA 0.007 4.534 4.527 -0.000 0.000 0.295 77 F C 1.843 177.630 175.800 -0.022 0.000 1.100 77 F CA 0.822 58.832 58.000 0.016 0.000 1.260 77 F CB -0.580 38.450 39.000 0.050 0.000 1.009 77 F HN 0.152 nan 8.300 nan 0.000 0.476 78 L N -0.311 120.872 121.223 -0.067 0.000 2.189 78 L HA -0.247 4.093 4.340 -0.000 0.000 0.214 78 L C 1.399 178.041 176.870 -0.380 0.000 1.097 78 L CA 1.997 56.681 54.840 -0.260 0.000 0.764 78 L CB -1.119 40.883 42.059 -0.095 0.000 0.900 78 L HN 0.313 nan 8.230 nan 0.000 0.436 79 Y N -1.852 118.331 120.300 -0.195 0.000 2.507 79 Y HA 0.092 4.642 4.550 -0.000 0.000 0.263 79 Y C 2.411 178.222 175.900 -0.148 0.000 1.093 79 Y CA 0.412 58.423 58.100 -0.148 0.000 1.285 79 Y CB -0.029 38.375 38.460 -0.094 0.000 1.115 79 Y HN 0.022 nan 8.280 nan 0.000 0.533 80 K N 0.716 121.107 120.400 -0.016 0.000 2.067 80 K HA -0.066 4.254 4.320 -0.000 0.000 0.203 80 K C 1.257 177.792 176.600 -0.108 0.000 1.048 80 K CA 1.285 57.563 56.287 -0.015 0.000 0.954 80 K CB 0.228 32.761 32.500 0.054 0.000 0.737 80 K HN 0.195 nan 8.250 nan 0.000 0.444 81 E N 0.738 120.749 120.200 -0.314 0.000 2.023 81 E HA 0.145 4.495 4.350 -0.000 0.000 0.195 81 E C 0.597 176.887 176.600 -0.517 0.000 0.964 81 E CA 0.456 56.636 56.400 -0.367 0.000 0.845 81 E CB -0.114 29.221 29.700 -0.608 0.000 0.813 81 E HN 0.179 nan 8.360 nan 0.000 0.476 82 I N 1.396 121.396 120.570 -0.950 0.000 2.754 82 I HA -0.063 4.107 4.170 -0.000 0.000 0.285 82 I C -0.313 175.546 176.117 -0.429 0.000 1.166 82 I CA -0.374 60.446 61.300 -0.800 0.000 1.417 82 I CB 0.088 37.575 38.000 -0.855 0.000 1.382 82 I HN 0.142 nan 8.210 nan 0.000 0.588 83 L N 5.281 126.349 121.223 -0.259 0.000 3.546 83 L HA -0.184 4.156 4.340 -0.000 0.000 0.668 83 L C 0.316 177.115 176.870 -0.117 0.000 1.139 83 L CA 0.445 55.180 54.840 -0.175 0.000 1.122 83 L CB -1.612 40.276 42.059 -0.286 0.000 1.545 83 L HN 0.600 nan 8.230 nan 0.000 0.851 84 K N 0.830 121.191 120.400 -0.066 0.000 2.597 84 K HA 0.112 4.432 4.320 -0.000 0.000 0.228 84 K C 0.736 177.343 176.600 0.011 0.000 1.138 84 K CA 0.707 56.980 56.287 -0.023 0.000 1.185 84 K CB -1.078 31.422 32.500 -0.000 0.000 1.195 84 K HN 0.667 nan 8.250 nan 0.000 0.237 85 T N -1.165 113.410 114.554 0.036 0.000 3.298 85 T HA 0.183 4.533 4.350 -0.000 0.000 0.318 85 T C -2.436 172.343 174.700 0.132 0.000 1.165 85 T CA -1.708 60.440 62.100 0.080 0.000 1.557 85 T CB 1.424 70.351 68.868 0.098 0.000 0.898 85 T HN 0.061 nan 8.240 nan 0.000 0.585 86 P HA 0.090 nan 4.420 nan 0.000 0.267 86 P C 0.177 177.480 177.300 0.005 0.000 1.195 86 P CA -0.373 62.765 63.100 0.063 0.000 0.773 86 P CB 1.170 32.894 31.700 0.040 0.000 0.837 87 L N 1.122 122.310 121.223 -0.059 0.000 2.482 87 L HA 0.249 4.588 4.340 -0.000 0.000 0.242 87 L C 1.491 178.316 176.870 -0.075 0.000 1.210 87 L CA 0.096 54.844 54.840 -0.153 0.000 0.819 87 L CB 0.232 42.153 42.059 -0.231 0.000 1.203 87 L HN 0.435 nan 8.230 nan 0.000 0.495 88 S N 0.078 115.731 115.700 -0.079 0.000 2.949 88 S HA 0.389 4.859 4.470 -0.000 0.000 0.246 88 S C -0.348 174.230 174.600 -0.036 0.000 0.899 88 S CA -0.491 57.684 58.200 -0.041 0.000 1.091 88 S CB -0.079 63.103 63.200 -0.031 0.000 1.199 88 S HN 0.336 nan 8.310 nan 0.000 0.507 89 L N 1.759 122.954 121.223 -0.046 0.000 2.466 89 L HA 0.511 4.851 4.340 -0.000 0.000 0.257 89 L C 0.058 176.922 176.870 -0.010 0.000 1.189 89 L CA -0.438 54.383 54.840 -0.031 0.000 0.813 89 L CB 0.533 42.567 42.059 -0.042 0.000 1.118 89 L HN 0.250 nan 8.230 nan 0.000 0.471 90 E N 2.869 123.068 120.200 -0.003 0.000 2.101 90 E HA 0.259 4.609 4.350 -0.000 0.000 0.260 90 E C -0.266 176.348 176.600 0.023 0.000 0.897 90 E CA -0.269 56.137 56.400 0.010 0.000 0.744 90 E CB 1.158 30.858 29.700 -0.001 0.000 1.140 90 E HN 0.398 nan 8.360 nan 0.000 0.419 91 I N 2.654 123.259 120.570 0.059 0.000 2.553 91 I HA -0.011 4.159 4.170 -0.000 0.000 0.295 91 I C 1.222 177.436 176.117 0.161 0.000 1.128 91 I CA -0.019 61.346 61.300 0.108 0.000 2.128 91 I CB -0.299 37.783 38.000 0.136 0.000 1.543 91 I HN -0.020 nan 8.210 nan 0.000 0.970 92 R N 4.909 125.424 120.500 0.025 0.000 4.886 92 R HA 0.043 4.383 4.340 -0.000 0.000 0.181 92 R C 0.045 176.248 176.300 -0.161 0.000 1.989 92 R CA -0.276 55.756 56.100 -0.113 0.000 1.623 92 R CB -0.907 29.331 30.300 -0.102 0.000 1.383 92 R HN 0.390 nan 8.270 nan 0.000 0.847 93 F N -0.853 119.078 119.950 -0.032 0.000 2.640 93 F HA -0.018 4.509 4.527 -0.000 0.000 0.329 93 F C 1.058 176.839 175.800 -0.031 0.000 1.224 93 F CA -0.187 57.792 58.000 -0.036 0.000 1.373 93 F CB 0.438 39.417 39.000 -0.035 0.000 1.129 93 F HN 0.094 nan 8.300 nan 0.000 0.610 94 Q N -0.524 119.357 119.800 0.135 0.000 1.907 94 Q HA 0.277 4.617 4.340 -0.000 0.000 0.195 94 Q C -0.718 175.348 176.000 0.109 0.000 0.742 94 Q CA -0.083 55.747 55.803 0.045 0.000 0.877 94 Q CB 0.511 29.232 28.738 -0.028 0.000 1.216 94 Q HN 0.698 nan 8.270 nan 0.000 0.417 95 R N -0.467 120.116 120.500 0.139 0.000 2.832 95 R HA 0.684 5.024 4.340 -0.000 0.000 0.271 95 R C -0.832 175.519 176.300 0.084 0.000 0.996 95 R CA -0.820 55.328 56.100 0.079 0.000 0.977 95 R CB 2.074 32.392 30.300 0.029 0.000 1.168 95 R HN -0.141 nan 8.270 nan 0.000 0.482 96 S N 2.288 118.017 115.700 0.050 0.000 2.577 96 S HA 0.068 4.538 4.470 -0.000 0.000 0.294 96 S C 0.069 174.664 174.600 -0.009 0.000 1.161 96 S CA -0.569 57.648 58.200 0.027 0.000 1.143 96 S CB 0.815 64.043 63.200 0.046 0.000 0.991 96 S HN 0.306 nan 8.310 nan 0.000 0.475 97 Q N 2.982 122.765 119.800 -0.028 0.000 2.185 97 Q HA 0.093 4.433 4.340 -0.000 0.000 0.179 97 Q C 0.544 176.516 176.000 -0.047 0.000 0.810 97 Q CA 0.424 56.203 55.803 -0.040 0.000 1.021 97 Q CB -0.769 27.936 28.738 -0.054 0.000 1.244 97 Q HN 0.673 nan 8.270 nan 0.000 0.404 98 L N -1.070 120.129 121.223 -0.039 0.000 2.966 98 L HA 0.222 4.562 4.340 -0.000 0.000 0.262 98 L C 0.449 177.296 176.870 -0.039 0.000 1.165 98 L CA -0.222 54.593 54.840 -0.042 0.000 0.978 98 L CB 0.597 42.631 42.059 -0.042 0.000 1.337 98 L HN 0.003 nan 8.230 nan 0.000 0.563 99 E N 2.373 122.554 120.200 -0.031 0.000 1.944 99 E HA 0.091 4.441 4.350 -0.000 0.000 0.272 99 E C -0.071 176.510 176.600 -0.032 0.000 1.195 99 E CA -0.033 56.349 56.400 -0.029 0.000 0.926 99 E CB 0.169 29.858 29.700 -0.020 0.000 1.051 99 E HN -0.030 nan 8.360 nan 0.000 0.404 100 R N 2.803 123.276 120.500 -0.046 0.000 2.707 100 R HA 0.229 4.569 4.340 -0.000 0.000 0.270 100 R C 0.249 176.522 176.300 -0.045 0.000 1.083 100 R CA -0.267 55.803 56.100 -0.049 0.000 1.182 100 R CB 0.149 30.397 30.300 -0.087 0.000 1.084 100 R HN 0.420 nan 8.270 nan 0.000 0.528 101 K N 1.058 121.441 120.400 -0.028 0.000 2.258 101 K HA 0.176 4.496 4.320 -0.000 0.000 0.264 101 K C 0.039 176.600 176.600 -0.065 0.000 1.007 101 K CA -0.219 56.056 56.287 -0.020 0.000 0.941 101 K CB 0.389 32.905 32.500 0.026 0.000 0.966 101 K HN 0.279 nan 8.250 nan 0.000 0.480 102 L N 4.968 126.162 121.223 -0.048 0.000 2.325 102 L HA 0.187 4.527 4.340 -0.000 0.000 0.284 102 L C -1.608 175.207 176.870 -0.092 0.000 1.089 102 L CA -1.958 52.840 54.840 -0.070 0.000 0.836 102 L CB 0.188 42.233 42.059 -0.024 0.000 1.184 102 L HN 0.460 nan 8.230 nan 0.000 0.444 103 P HA 0.025 nan 4.420 nan 0.000 0.267 103 P C -0.760 176.516 177.300 -0.041 0.000 1.200 103 P CA -0.123 62.808 63.100 -0.282 0.000 0.772 103 P CB 1.520 32.964 31.700 -0.427 0.000 0.855 104 V N 3.762 123.726 119.914 0.082 0.000 2.409 104 V HA 0.218 4.338 4.120 -0.000 0.000 0.290 104 V C 0.482 176.670 176.094 0.156 0.000 1.017 104 V CA -0.681 61.685 62.300 0.110 0.000 0.841 104 V CB 1.794 33.678 31.823 0.103 0.000 1.003 104 V HN 0.539 nan 8.190 nan 0.000 0.426 105 V N 4.413 124.395 119.914 0.114 0.000 2.850 105 V HA 0.708 4.828 4.120 -0.000 0.000 0.315 105 V C -0.366 175.771 176.094 0.070 0.000 1.064 105 V CA -0.818 61.534 62.300 0.088 0.000 0.979 105 V CB 1.919 33.768 31.823 0.042 0.000 1.039 105 V HN 0.613 nan 8.190 nan 0.000 0.452 106 L N 2.978 124.225 121.223 0.042 0.000 2.343 106 L HA 0.531 4.871 4.340 -0.000 0.000 0.275 106 L C 0.962 177.915 176.870 0.138 0.000 1.056 106 L CA -0.341 54.528 54.840 0.049 0.000 0.804 106 L CB 1.921 43.971 42.059 -0.015 0.000 1.203 106 L HN 1.036 nan 8.230 nan 0.000 0.440 107 T N -1.222 113.391 114.554 0.098 0.000 2.860 107 T HA 0.161 4.511 4.350 -0.000 0.000 0.299 107 T C 1.178 175.913 174.700 0.057 0.000 1.045 107 T CA -0.473 61.682 62.100 0.090 0.000 1.071 107 T CB 0.782 69.668 68.868 0.029 0.000 0.985 107 T HN 0.573 nan 8.240 nan 0.000 0.537 108 R N 0.772 121.243 120.500 -0.049 0.000 2.159 108 R HA -0.126 4.213 4.340 -0.000 0.000 0.237 108 R C 1.901 178.172 176.300 -0.047 0.000 1.131 108 R CA 1.823 57.878 56.100 -0.074 0.000 0.982 108 R CB -0.477 29.731 30.300 -0.154 0.000 0.868 108 R HN 0.845 nan 8.270 nan 0.000 0.453 109 D N 0.791 121.169 120.400 -0.036 0.000 2.123 109 D HA -0.127 4.513 4.640 -0.000 0.000 0.200 109 D C 1.487 177.771 176.300 -0.027 0.000 0.976 109 D CA 1.073 55.057 54.000 -0.027 0.000 0.831 109 D CB 0.177 40.965 40.800 -0.019 0.000 0.974 109 D HN 0.222 nan 8.370 nan 0.000 0.469 110 E N -0.269 119.917 120.200 -0.022 0.000 2.153 110 E HA -0.118 4.232 4.350 -0.000 0.000 0.194 110 E C 2.191 178.758 176.600 -0.056 0.000 0.988 110 E CA 0.514 56.898 56.400 -0.026 0.000 0.811 110 E CB 0.046 29.739 29.700 -0.011 0.000 0.746 110 E HN 0.451 nan 8.360 nan 0.000 0.466 111 I N 0.533 121.047 120.570 -0.094 0.000 2.286 111 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 111 I C 2.481 178.531 176.117 -0.113 0.000 1.104 111 I CA 0.822 62.018 61.300 -0.174 0.000 1.397 111 I CB -0.066 37.706 38.000 -0.380 0.000 1.072 111 I HN 0.021 nan 8.210 nan 0.000 0.417 112 R N 0.285 120.743 120.500 -0.070 0.000 2.081 112 R HA -0.196 4.144 4.340 -0.000 0.000 0.235 112 R C 2.401 178.687 176.300 -0.022 0.000 1.131 112 R CA 1.401 57.482 56.100 -0.032 0.000 0.960 112 R CB -0.332 29.958 30.300 -0.016 0.000 0.856 112 R HN 0.202 nan 8.270 nan 0.000 0.436 113 R N 0.705 121.190 120.500 -0.024 0.000 2.127 113 R HA -0.152 4.188 4.340 -0.000 0.000 0.238 113 R C 2.114 178.406 176.300 -0.013 0.000 1.134 113 R CA 1.119 57.211 56.100 -0.014 0.000 0.975 113 R CB -0.222 30.070 30.300 -0.013 0.000 0.865 113 R HN 0.132 nan 8.270 nan 0.000 0.447 114 L N 0.193 121.400 121.223 -0.027 0.000 2.049 114 L HA 0.010 4.350 4.340 -0.000 0.000 0.203 114 L C 1.764 178.628 176.870 -0.009 0.000 1.074 114 L CA 1.574 56.401 54.840 -0.023 0.000 0.749 114 L CB -0.351 41.680 42.059 -0.046 0.000 0.907 114 L HN 0.211 nan 8.230 nan 0.000 0.439 115 L N -0.468 120.746 121.223 -0.014 0.000 2.261 115 L HA -0.200 4.140 4.340 -0.000 0.000 0.216 115 L C 2.400 179.284 176.870 0.024 0.000 1.114 115 L CA 1.100 55.946 54.840 0.009 0.000 0.777 115 L CB -0.608 41.456 42.059 0.009 0.000 0.910 115 L HN 0.419 nan 8.230 nan 0.000 0.440 116 E N 0.260 120.470 120.200 0.017 0.000 2.106 116 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 116 E C 2.214 178.832 176.600 0.030 0.000 0.984 116 E CA 1.050 57.465 56.400 0.024 0.000 0.806 116 E CB 0.071 29.781 29.700 0.016 0.000 0.750 116 E HN 0.527 nan 8.360 nan 0.000 0.458 117 I N 0.777 121.363 120.570 0.027 0.000 2.852 117 I HA -0.055 4.115 4.170 -0.000 0.000 0.264 117 I C 0.502 176.648 176.117 0.049 0.000 1.179 117 I CA 0.027 61.346 61.300 0.033 0.000 1.480 117 I CB 0.459 38.474 38.000 0.025 0.000 1.111 117 I HN -0.143 nan 8.210 nan 0.000 0.441 118 V N 3.934 123.880 119.914 0.054 0.000 2.434 118 V HA -0.106 4.014 4.120 -0.000 0.000 0.281 118 V C 0.017 176.173 176.094 0.103 0.000 1.005 118 V CA -0.108 62.243 62.300 0.084 0.000 1.089 118 V CB -0.605 31.262 31.823 0.073 0.000 0.978 118 V HN 0.419 nan 8.190 nan 0.000 0.474 119 D N 6.991 127.459 120.400 0.112 0.000 2.361 119 D HA 0.237 4.877 4.640 -0.000 0.000 0.239 119 D C -2.367 173.994 176.300 0.101 0.000 1.200 119 D CA -1.243 52.806 54.000 0.082 0.000 0.915 119 D CB -0.014 40.810 40.800 0.041 0.000 1.170 119 D HN 0.296 nan 8.370 nan 0.000 0.444 120 P HA -0.035 nan 4.420 nan 0.000 0.272 120 P C -0.276 177.083 177.300 0.099 0.000 1.243 120 P CA 0.268 63.432 63.100 0.105 0.000 0.803 120 P CB 0.171 31.918 31.700 0.079 0.000 0.974 121 K N -1.874 118.614 120.400 0.146 0.000 2.971 121 K HA -0.271 4.049 4.320 -0.000 0.000 0.265 121 K C 0.216 176.967 176.600 0.252 0.000 1.052 121 K CA 1.878 58.269 56.287 0.172 0.000 0.780 121 K CB -2.905 29.667 32.500 0.121 0.000 1.214 121 K HN 0.522 nan 8.250 nan 0.000 0.478 122 H N -1.159 117.987 119.070 0.127 0.000 3.838 122 H HA 0.182 4.738 4.556 -0.000 0.000 0.255 122 H C 1.278 176.643 175.328 0.061 0.000 1.074 122 H CA 0.869 56.966 56.048 0.083 0.000 1.143 122 H CB 0.345 30.147 29.762 0.067 0.000 1.479 122 H HN 0.581 nan 8.280 nan 0.000 0.644 123 Q N 0.038 119.970 119.800 0.220 0.000 2.408 123 Q HA 0.063 4.403 4.340 -0.000 0.000 0.205 123 Q C 1.514 177.590 176.000 0.126 0.000 0.919 123 Q CA 0.396 56.282 55.803 0.138 0.000 0.932 123 Q CB 0.277 29.090 28.738 0.125 0.000 1.058 123 Q HN 0.180 nan 8.270 nan 0.000 0.517 124 L N 2.763 124.106 121.223 0.200 0.000 2.005 124 L HA 0.020 4.360 4.340 -0.000 0.000 0.207 124 L C -0.789 176.168 176.870 0.145 0.000 1.072 124 L CA 1.645 56.622 54.840 0.230 0.000 0.744 124 L CB -1.050 41.248 42.059 0.398 0.000 0.895 124 L HN 0.082 nan 8.230 nan 0.000 0.433 125 P HA -0.147 nan 4.420 nan 0.000 0.219 125 P C 2.159 179.360 177.300 -0.165 0.000 1.150 125 P CA 1.620 64.548 63.100 -0.286 0.000 0.814 125 P CB 0.054 31.336 31.700 -0.696 0.000 0.787 126 I N 0.012 120.529 120.570 -0.088 0.000 2.353 126 I HA -0.150 4.020 4.170 -0.000 0.000 0.248 126 I C 2.394 178.509 176.117 -0.004 0.000 1.119 126 I CA 1.356 62.620 61.300 -0.060 0.000 1.417 126 I CB -0.360 37.616 38.000 -0.039 0.000 1.078 126 I HN -0.105 nan 8.210 nan 0.000 0.421 127 K N 0.486 120.902 120.400 0.027 0.000 2.362 127 K HA -0.061 4.259 4.320 -0.000 0.000 0.200 127 K C 1.920 178.544 176.600 0.040 0.000 1.046 127 K CA 0.856 57.182 56.287 0.066 0.000 0.952 127 K CB 0.083 32.611 32.500 0.047 0.000 0.753 127 K HN 0.336 nan 8.250 nan 0.000 0.466 128 L N 0.439 121.658 121.223 -0.006 0.000 2.270 128 L HA -0.068 4.272 4.340 -0.000 0.000 0.210 128 L C 1.969 178.763 176.870 -0.126 0.000 1.104 128 L CA 0.524 55.333 54.840 -0.052 0.000 0.804 128 L CB -0.156 41.885 42.059 -0.030 0.000 0.937 128 L HN 0.170 nan 8.230 nan 0.000 0.450 129 L N -1.350 119.810 121.223 -0.105 0.000 2.017 129 L HA -0.261 4.079 4.340 -0.000 0.000 0.208 129 L C 2.566 179.372 176.870 -0.107 0.000 1.073 129 L CA 1.550 56.308 54.840 -0.137 0.000 0.745 129 L CB -0.656 41.343 42.059 -0.099 0.000 0.894 129 L HN 0.251 nan 8.230 nan 0.000 0.432 130 Y N 0.667 120.895 120.300 -0.120 0.000 2.314 130 Y HA 0.045 4.595 4.550 -0.000 0.000 0.294 130 Y C 2.278 178.195 175.900 0.027 0.000 1.119 130 Y CA 1.002 59.079 58.100 -0.038 0.000 1.179 130 Y CB -0.450 38.015 38.460 0.008 0.000 1.025 130 Y HN 0.004 nan 8.280 nan 0.000 0.541 131 G N -1.445 107.276 108.800 -0.132 0.000 2.484 131 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.218 131 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.218 131 G C 1.249 176.029 174.900 -0.200 0.000 1.130 131 G CA 1.027 46.023 45.100 -0.173 0.000 0.784 131 G HN 0.386 nan 8.290 nan 0.000 0.543 132 S N -1.056 114.388 115.700 -0.427 0.000 2.847 132 S HA 0.385 4.855 4.470 -0.000 0.000 0.254 132 S C 1.489 175.332 174.600 -1.263 0.000 1.039 132 S CA 0.364 58.191 58.200 -0.622 0.000 1.113 132 S CB 0.837 63.844 63.200 -0.322 0.000 1.092 132 S HN 1.029 nan 8.310 nan 0.000 0.620 133 G N 2.277 110.159 108.800 -1.531 0.000 2.187 133 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.261 133 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.261 133 G C 0.157 174.673 174.900 -0.641 0.000 1.000 133 G CA 0.360 44.660 45.100 -1.334 0.000 0.718 133 G HN 0.499 nan 8.290 nan 0.000 0.519 134 L N -0.645 120.291 121.223 -0.479 0.000 2.492 134 L HA 0.220 4.560 4.340 -0.000 0.000 0.280 134 L C 1.534 178.255 176.870 -0.248 0.000 1.240 134 L CA 0.003 54.657 54.840 -0.310 0.000 0.831 134 L CB 0.240 42.155 42.059 -0.240 0.000 1.100 134 L HN 0.194 nan 8.230 nan 0.000 0.505 135 R N 0.642 121.024 120.500 -0.195 0.000 2.459 135 R HA 0.104 4.444 4.340 -0.000 0.000 0.281 135 R C 0.920 177.140 176.300 -0.134 0.000 1.050 135 R CA -0.764 55.247 56.100 -0.148 0.000 1.055 135 R CB 0.990 31.227 30.300 -0.105 0.000 1.045 135 R HN 0.440 nan 8.270 nan 0.000 0.495 136 L N 2.960 124.125 121.223 -0.097 0.000 1.991 136 L HA -0.301 4.039 4.340 -0.000 0.000 0.221 136 L C 1.682 178.444 176.870 -0.180 0.000 1.079 136 L CA 2.114 56.877 54.840 -0.130 0.000 0.778 136 L CB -0.264 41.742 42.059 -0.088 0.000 0.893 136 L HN 0.693 nan 8.230 nan 0.000 0.437 137 M N -0.938 118.571 119.600 -0.151 0.000 2.394 137 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 137 M C 2.049 178.221 176.300 -0.214 0.000 1.073 137 M CA 1.118 56.294 55.300 -0.206 0.000 1.111 137 M CB -1.116 31.397 32.600 -0.145 0.000 1.401 137 M HN 0.435 nan 8.290 nan 0.000 0.448 138 E N -0.773 119.332 120.200 -0.158 0.000 2.208 138 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 138 E C 2.203 178.714 176.600 -0.149 0.000 0.988 138 E CA 0.955 57.277 56.400 -0.130 0.000 0.828 138 E CB -0.152 29.480 29.700 -0.113 0.000 0.763 138 E HN 0.514 nan 8.360 nan 0.000 0.478 139 C N 0.756 119.941 119.300 -0.192 0.000 2.476 139 C HA -0.044 4.415 4.460 -0.000 0.000 0.278 139 C C 2.482 177.319 174.990 -0.255 0.000 1.274 139 C CA 0.424 59.322 59.018 -0.200 0.000 1.713 139 C CB -0.455 27.126 27.740 -0.266 0.000 2.039 139 C HN 0.363 nan 8.230 nan 0.000 0.484 140 M N 0.497 119.857 119.600 -0.401 0.000 2.229 140 M HA -0.025 4.455 4.480 -0.000 0.000 0.264 140 M C 1.875 177.737 176.300 -0.731 0.000 1.063 140 M CA 1.451 56.389 55.300 -0.603 0.000 1.114 140 M CB -1.185 30.907 32.600 -0.847 0.000 1.387 140 M HN 0.438 nan 8.290 nan 0.000 0.420 141 R N -0.119 120.039 120.500 -0.571 0.000 2.391 141 R HA 0.331 4.671 4.340 -0.000 0.000 0.249 141 R C 0.216 176.405 176.300 -0.184 0.000 0.957 141 R CA -0.251 55.536 56.100 -0.522 0.000 1.093 141 R CB -0.072 30.045 30.300 -0.304 0.000 1.156 141 R HN 0.275 nan 8.270 nan 0.000 0.526 142 L N 1.437 122.617 121.223 -0.071 0.000 2.467 142 L HA 0.115 4.455 4.340 -0.000 0.000 0.270 142 L C 0.510 177.454 176.870 0.123 0.000 1.205 142 L CA 0.403 55.279 54.840 0.059 0.000 0.828 142 L CB 0.452 42.580 42.059 0.115 0.000 1.101 142 L HN 0.077 nan 8.230 nan 0.000 0.479 143 R N 1.119 121.672 120.500 0.087 0.000 2.740 143 R HA 0.296 4.636 4.340 -0.000 0.000 0.282 143 R C 0.836 177.066 176.300 -0.116 0.000 0.969 143 R CA -0.888 55.237 56.100 0.042 0.000 0.918 143 R CB 1.898 32.212 30.300 0.023 0.000 1.175 143 R HN 0.353 nan 8.270 nan 0.000 0.464 144 V N 1.735 121.515 119.914 -0.223 0.000 2.233 144 V HA -0.393 3.727 4.120 -0.000 0.000 0.252 144 V C 2.420 178.374 176.094 -0.234 0.000 1.063 144 V CA 2.400 64.525 62.300 -0.290 0.000 1.032 144 V CB -0.581 30.888 31.823 -0.591 0.000 0.645 144 V HN 0.846 nan 8.190 nan 0.000 0.446 145 Q N -0.426 119.189 119.800 -0.308 0.000 2.217 145 Q HA -0.298 4.042 4.340 -0.000 0.000 0.209 145 Q C 1.800 177.686 176.000 -0.191 0.000 0.988 145 Q CA 2.126 57.748 55.803 -0.301 0.000 0.878 145 Q CB -0.208 28.207 28.738 -0.537 0.000 0.909 145 Q HN 0.710 nan 8.270 nan 0.000 0.424 146 D N 0.062 120.380 120.400 -0.136 0.000 2.219 146 D HA -0.063 4.577 4.640 -0.000 0.000 0.205 146 D C 0.072 176.306 176.300 -0.110 0.000 0.970 146 D CA 0.589 54.569 54.000 -0.034 0.000 0.851 146 D CB -0.035 40.787 40.800 0.037 0.000 0.943 146 D HN 0.234 nan 8.370 nan 0.000 0.488 147 I N 1.744 122.200 120.570 -0.189 0.000 2.452 147 I HA 0.000 4.170 4.170 -0.000 0.000 0.287 147 I C 0.386 176.234 176.117 -0.448 0.000 1.079 147 I CA -0.163 60.919 61.300 -0.362 0.000 1.387 147 I CB 0.636 38.340 38.000 -0.493 0.000 1.404 147 I HN -0.252 nan 8.210 nan 0.000 0.522 148 D N 6.466 126.608 120.400 -0.430 0.000 2.460 148 D HA 0.179 4.819 4.640 -0.000 0.000 0.232 148 D C 0.474 176.563 176.300 -0.352 0.000 1.079 148 D CA -0.308 53.532 54.000 -0.267 0.000 0.864 148 D CB 0.552 41.308 40.800 -0.073 0.000 1.048 148 D HN 0.304 nan 8.370 nan 0.000 0.523 149 F N 1.234 121.078 119.950 -0.177 0.000 2.456 149 F HA -0.001 4.526 4.527 -0.000 0.000 0.298 149 F C 2.046 177.795 175.800 -0.085 0.000 1.104 149 F CA 0.114 57.898 58.000 -0.361 0.000 1.435 149 F CB 0.219 38.911 39.000 -0.514 0.000 1.078 149 F HN 0.269 nan 8.300 nan 0.000 0.546 150 D N -0.496 119.990 120.400 0.143 0.000 2.097 150 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 150 D C 1.319 177.560 176.300 -0.098 0.000 0.984 150 D CA 1.630 55.650 54.000 0.033 0.000 0.826 150 D CB -0.370 40.459 40.800 0.048 0.000 0.973 150 D HN 0.340 nan 8.370 nan 0.000 0.460 151 Y N -0.007 120.323 120.300 0.049 0.000 2.485 151 Y HA 0.338 4.888 4.550 -0.000 0.000 0.260 151 Y C 1.190 177.123 175.900 0.055 0.000 1.173 151 Y CA -0.197 57.927 58.100 0.040 0.000 1.252 151 Y CB 0.538 39.000 38.460 0.004 0.000 1.123 151 Y HN -0.078 nan 8.280 nan 0.000 0.524 152 G N 1.327 110.255 108.800 0.213 0.000 2.363 152 G HA2 0.042 4.002 3.960 -0.000 0.000 0.286 152 G HA3 0.042 4.002 3.960 -0.000 0.000 0.286 152 G C -0.080 174.886 174.900 0.109 0.000 0.975 152 G CA 0.352 45.590 45.100 0.230 0.000 1.309 152 G HN 0.724 nan 8.290 nan 0.000 0.491 153 A N 0.563 123.396 122.820 0.021 0.000 2.586 153 A HA 0.878 5.198 4.320 -0.000 0.000 0.290 153 A C -0.671 176.848 177.584 -0.108 0.000 1.086 153 A CA -0.665 51.353 52.037 -0.032 0.000 0.665 153 A CB 1.231 20.218 19.000 -0.022 0.000 1.279 153 A HN 0.975 nan 8.150 nan 0.000 0.423 154 I N 0.241 120.741 120.570 -0.117 0.000 2.608 154 I HA 0.478 4.648 4.170 -0.000 0.000 0.295 154 I C -0.148 175.882 176.117 -0.146 0.000 1.049 154 I CA -0.601 60.619 61.300 -0.134 0.000 1.063 154 I CB 2.271 40.197 38.000 -0.122 0.000 1.248 154 I HN 0.649 nan 8.210 nan 0.000 0.424 155 R N 5.350 125.770 120.500 -0.134 0.000 2.294 155 R HA 0.588 4.928 4.340 -0.000 0.000 0.319 155 R C -1.011 175.182 176.300 -0.179 0.000 0.984 155 R CA -0.726 55.234 56.100 -0.234 0.000 0.861 155 R CB 1.426 31.571 30.300 -0.258 0.000 1.104 155 R HN 0.377 nan 8.270 nan 0.000 0.451 156 I N 2.957 123.359 120.570 -0.280 0.000 2.362 156 I HA 0.217 4.387 4.170 -0.000 0.000 0.289 156 I C -0.277 175.712 176.117 -0.214 0.000 0.994 156 I CA -0.661 60.550 61.300 -0.148 0.000 1.158 156 I CB 1.283 39.196 38.000 -0.145 0.000 1.315 156 I HN 0.544 nan 8.210 nan 0.000 0.451 157 W N 6.151 127.437 121.300 -0.023 0.000 2.288 157 W HA 0.334 4.994 4.660 -0.000 0.000 0.325 157 W C -0.161 176.366 176.519 0.013 0.000 1.019 157 W CA -0.467 56.882 57.345 0.007 0.000 1.403 157 W CB 1.420 30.906 29.460 0.043 0.000 1.226 157 W HN 0.423 nan 8.180 nan 0.000 0.391 158 Q N 1.745 121.616 119.800 0.119 0.000 2.293 158 Q HA 0.480 4.820 4.340 -0.000 0.000 0.261 158 Q C 0.558 176.622 176.000 0.106 0.000 0.960 158 Q CA -0.156 55.699 55.803 0.085 0.000 0.882 158 Q CB 2.202 30.950 28.738 0.016 0.000 1.275 158 Q HN 0.700 nan 8.270 nan 0.000 0.445 159 G N 2.381 111.243 108.800 0.102 0.000 2.916 159 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.533 159 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.533 159 G C -0.164 174.813 174.900 0.129 0.000 1.516 159 G CA 0.030 45.185 45.100 0.092 0.000 0.944 159 G HN 0.549 nan 8.290 nan 0.000 0.555 160 K N 0.175 120.633 120.400 0.097 0.000 2.863 160 K HA 0.610 4.930 4.320 -0.000 0.000 0.304 160 K C 1.907 178.568 176.600 0.101 0.000 1.015 160 K CA 1.418 57.762 56.287 0.096 0.000 1.093 160 K CB -0.522 32.009 32.500 0.052 0.000 1.345 160 K HN 2.405 nan 8.250 nan 0.000 0.500 161 G N -1.035 107.812 108.800 0.079 0.000 2.168 161 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.263 161 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.263 161 G C 0.885 175.857 174.900 0.120 0.000 0.977 161 G CA 0.894 46.040 45.100 0.077 0.000 0.659 161 G HN 1.525 nan 8.290 nan 0.000 0.533 162 G N -0.647 108.264 108.800 0.184 0.000 2.160 162 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.251 162 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.251 162 G C 0.269 175.369 174.900 0.333 0.000 1.008 162 G CA 1.407 46.692 45.100 0.308 0.000 0.724 162 G HN 1.368 nan 8.290 nan 0.000 0.514 163 K N 0.600 121.134 120.400 0.222 0.000 2.368 163 K HA 0.374 4.694 4.320 -0.000 0.000 0.282 163 K C 0.870 177.430 176.600 -0.067 0.000 1.035 163 K CA 0.407 56.740 56.287 0.077 0.000 0.973 163 K CB -0.011 32.521 32.500 0.053 0.000 0.957 163 K HN 0.761 nan 8.250 nan 0.000 0.474 164 N N 1.920 120.449 118.700 -0.285 0.000 3.316 164 N HA 0.471 5.211 4.740 -0.000 0.000 0.300 164 N C -1.643 173.624 175.510 -0.405 0.000 1.567 164 N CA -1.228 51.451 53.050 -0.618 0.000 0.821 164 N CB 1.498 39.140 38.487 -1.408 0.000 1.748 164 N HN 0.456 nan 8.380 nan 0.000 0.603 165 R N -0.230 119.998 120.500 -0.454 0.000 2.664 165 R HA 0.273 4.613 4.340 -0.000 0.000 0.260 165 R C -2.025 174.092 176.300 -0.305 0.000 1.062 165 R CA -0.380 55.543 56.100 -0.295 0.000 0.902 165 R CB 2.112 32.282 30.300 -0.216 0.000 1.258 165 R HN 0.755 nan 8.270 nan 0.000 0.465 166 T N 3.521 117.938 114.554 -0.228 0.000 2.772 166 T HA 0.354 4.704 4.350 -0.000 0.000 0.288 166 T C 0.097 174.713 174.700 -0.141 0.000 0.994 166 T CA -0.535 61.446 62.100 -0.199 0.000 0.951 166 T CB 1.093 69.853 68.868 -0.181 0.000 0.933 166 T HN 0.430 nan 8.240 nan 0.000 0.447 167 V N 1.560 121.392 119.914 -0.137 0.000 3.096 167 V HA 0.746 4.866 4.120 -0.000 0.000 0.319 167 V C 0.588 176.642 176.094 -0.067 0.000 1.082 167 V CA -0.738 61.500 62.300 -0.104 0.000 1.022 167 V CB 1.522 33.249 31.823 -0.160 0.000 1.103 167 V HN 0.711 nan 8.190 nan 0.000 0.455 168 T N 2.118 116.661 114.554 -0.019 0.000 2.860 168 T HA 0.444 4.794 4.350 -0.000 0.000 0.299 168 T C -0.631 174.061 174.700 -0.013 0.000 1.045 168 T CA -0.188 61.917 62.100 0.008 0.000 1.071 168 T CB 0.163 69.065 68.868 0.057 0.000 0.985 168 T HN 0.782 nan 8.240 nan 0.000 0.537 169 L N 3.060 124.289 121.223 0.011 0.000 2.438 169 L HA 0.671 5.011 4.340 -0.000 0.000 0.270 169 L C -0.225 176.669 176.870 0.039 0.000 0.972 169 L CA -1.079 53.772 54.840 0.020 0.000 0.831 169 L CB 1.500 43.581 42.059 0.037 0.000 1.273 169 L HN 0.802 nan 8.230 nan 0.000 0.405 170 A N 4.543 127.375 122.820 0.019 0.000 2.491 170 A HA 0.204 4.524 4.320 -0.000 0.000 0.261 170 A C 0.901 178.463 177.584 -0.036 0.000 1.101 170 A CA -0.134 51.897 52.037 -0.010 0.000 0.772 170 A CB 0.167 19.161 19.000 -0.010 0.000 1.043 170 A HN 0.869 nan 8.150 nan 0.000 0.501 171 K N 2.251 122.544 120.400 -0.179 0.000 2.365 171 K HA -0.118 4.202 4.320 -0.000 0.000 0.199 171 K C 1.007 177.373 176.600 -0.390 0.000 1.045 171 K CA 1.349 57.296 56.287 -0.567 0.000 0.962 171 K CB 0.094 32.224 32.500 -0.617 0.000 0.759 171 K HN 0.962 nan 8.250 nan 0.000 0.469 172 E N 0.991 121.095 120.200 -0.160 0.000 2.438 172 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 172 E C 0.755 177.349 176.600 -0.011 0.000 1.110 172 E CA 0.312 56.667 56.400 -0.075 0.000 0.893 172 E CB 0.047 29.718 29.700 -0.049 0.000 0.990 172 E HN 0.098 nan 8.360 nan 0.000 0.490 173 L N -0.370 120.884 121.223 0.052 0.000 2.966 173 L HA 0.201 4.541 4.340 -0.000 0.000 0.262 173 L C 1.246 178.349 176.870 0.389 0.000 1.165 173 L CA -0.017 54.907 54.840 0.141 0.000 0.978 173 L CB -0.224 41.897 42.059 0.105 0.000 1.337 173 L HN 0.196 nan 8.230 nan 0.000 0.563 174 Y N 1.567 121.985 120.300 0.197 0.000 2.097 174 Y HA -0.204 4.346 4.550 -0.000 0.000 0.282 174 Y C -0.050 175.990 175.900 0.234 0.000 1.152 174 Y CA 1.186 59.467 58.100 0.303 0.000 1.136 174 Y CB -1.265 37.347 38.460 0.254 0.000 0.975 174 Y HN 0.218 nan 8.280 nan 0.000 0.498 175 P HA -0.198 nan 4.420 nan 0.000 0.215 175 P C 0.618 178.048 177.300 0.216 0.000 1.153 175 P CA 2.044 65.273 63.100 0.215 0.000 0.853 175 P CB -0.155 31.656 31.700 0.185 0.000 0.788 176 H N -0.692 118.467 119.070 0.149 0.000 2.387 176 H HA -0.052 4.504 4.556 -0.000 0.000 0.299 176 H C 2.002 177.412 175.328 0.136 0.000 1.090 176 H CA 1.133 57.261 56.048 0.134 0.000 1.332 176 H CB -1.019 28.830 29.762 0.145 0.000 1.386 176 H HN -0.002 nan 8.280 nan 0.000 0.516 177 L N 0.519 121.935 121.223 0.322 0.000 2.046 177 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 177 L C 2.130 179.118 176.870 0.196 0.000 1.077 177 L CA 1.571 56.564 54.840 0.255 0.000 0.747 177 L CB -0.332 41.941 42.059 0.356 0.000 0.896 177 L HN 0.114 nan 8.230 nan 0.000 0.432 178 K N -0.136 120.353 120.400 0.148 0.000 2.057 178 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 178 K C 1.965 178.579 176.600 0.024 0.000 1.049 178 K CA 1.373 57.665 56.287 0.009 0.000 0.931 178 K CB -0.282 32.168 32.500 -0.085 0.000 0.714 178 K HN 0.490 nan 8.250 nan 0.000 0.440 179 E N 0.596 120.816 120.200 0.033 0.000 2.110 179 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 179 E C 2.201 178.821 176.600 0.034 0.000 0.988 179 E CA 0.783 57.192 56.400 0.015 0.000 0.804 179 E CB 0.074 29.766 29.700 -0.013 0.000 0.745 179 E HN 0.219 nan 8.360 nan 0.000 0.458 180 Q N 0.533 120.358 119.800 0.040 0.000 2.046 180 Q HA -0.145 4.195 4.340 -0.000 0.000 0.200 180 Q C 2.511 178.528 176.000 0.028 0.000 0.975 180 Q CA 1.160 56.964 55.803 0.003 0.000 0.836 180 Q CB -0.279 28.389 28.738 -0.117 0.000 0.896 180 Q HN 0.509 nan 8.270 nan 0.000 0.428 181 I N -2.089 118.515 120.570 0.057 0.000 2.423 181 I HA -0.166 4.004 4.170 -0.000 0.000 0.254 181 I C 2.120 178.388 176.117 0.252 0.000 1.151 181 I CA 1.450 62.843 61.300 0.155 0.000 1.421 181 I CB -0.485 37.614 38.000 0.166 0.000 1.079 181 I HN -0.063 nan 8.210 nan 0.000 0.431 182 A N 2.018 124.906 122.820 0.114 0.000 1.855 182 A HA -0.131 4.189 4.320 -0.000 0.000 0.215 182 A C 2.278 179.900 177.584 0.063 0.000 1.191 182 A CA 1.673 53.739 52.037 0.050 0.000 0.613 182 A CB -1.025 17.978 19.000 0.005 0.000 0.829 182 A HN 0.501 nan 8.150 nan 0.000 0.442 183 L N -0.103 121.169 121.223 0.081 0.000 2.187 183 L HA -0.098 4.242 4.340 -0.000 0.000 0.213 183 L C 2.414 179.434 176.870 0.249 0.000 1.100 183 L CA 2.061 56.967 54.840 0.110 0.000 0.765 183 L CB -0.713 41.417 42.059 0.117 0.000 0.904 183 L HN 0.351 nan 8.230 nan 0.000 0.437 184 A N -0.826 122.160 122.820 0.277 0.000 1.897 184 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 184 A C 2.443 180.333 177.584 0.510 0.000 1.181 184 A CA 1.509 53.797 52.037 0.418 0.000 0.620 184 A CB -0.477 18.744 19.000 0.369 0.000 0.821 184 A HN 0.454 nan 8.150 nan 0.000 0.443 185 K N -0.485 120.058 120.400 0.239 0.000 2.217 185 K HA -0.056 4.264 4.320 -0.000 0.000 0.202 185 K C 2.198 178.763 176.600 -0.059 0.000 1.051 185 K CA 0.867 56.987 56.287 -0.279 0.000 0.952 185 K CB -0.109 31.900 32.500 -0.820 0.000 0.736 185 K HN 0.433 nan 8.250 nan 0.000 0.453 186 R N -0.598 119.893 120.500 -0.016 0.000 2.152 186 R HA -0.157 4.183 4.340 -0.000 0.000 0.232 186 R C 1.292 177.521 176.300 -0.118 0.000 1.117 186 R CA 1.469 57.509 56.100 -0.100 0.000 0.981 186 R CB -0.046 30.166 30.300 -0.147 0.000 0.870 186 R HN 0.237 nan 8.270 nan 0.000 0.451 187 Y N -1.635 118.684 120.300 0.031 0.000 2.389 187 Y HA -0.087 4.463 4.550 -0.000 0.000 0.292 187 Y C 1.824 177.720 175.900 -0.007 0.000 1.117 187 Y CA 0.995 59.115 58.100 0.034 0.000 1.195 187 Y CB -0.375 38.147 38.460 0.104 0.000 1.076 187 Y HN 0.095 nan 8.280 nan 0.000 0.548 188 Y N 1.008 121.351 120.300 0.070 0.000 2.274 188 Y HA -0.249 4.301 4.550 -0.000 0.000 0.290 188 Y C 1.682 177.432 175.900 -0.249 0.000 1.145 188 Y CA 1.699 59.730 58.100 -0.116 0.000 1.203 188 Y CB -0.105 38.291 38.460 -0.108 0.000 0.984 188 Y HN 0.064 nan 8.280 nan 0.000 0.533 189 D N 0.076 120.317 120.400 -0.266 0.000 2.103 189 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 189 D C 1.922 178.002 176.300 -0.368 0.000 0.978 189 D CA 1.099 54.867 54.000 -0.386 0.000 0.829 189 D CB -0.389 40.291 40.800 -0.200 0.000 0.981 189 D HN 0.310 nan 8.370 nan 0.000 0.464 190 R N 0.476 120.837 120.500 -0.231 0.000 2.339 190 R HA -0.081 4.259 4.340 -0.000 0.000 0.199 190 R C 0.242 176.413 176.300 -0.215 0.000 1.018 190 R CA 0.797 56.795 56.100 -0.170 0.000 1.036 190 R CB 0.278 30.513 30.300 -0.108 0.000 0.899 190 R HN 0.021 nan 8.270 nan 0.000 0.473 191 D N -0.493 119.671 120.400 -0.394 0.000 2.482 191 D HA -0.029 4.611 4.640 -0.000 0.000 0.251 191 D C 1.553 177.381 176.300 -0.788 0.000 1.073 191 D CA -0.036 53.612 54.000 -0.588 0.000 0.892 191 D CB -0.004 40.275 40.800 -0.868 0.000 1.202 191 D HN 0.103 nan 8.370 nan 0.000 0.496 192 L N 0.620 121.307 121.223 -0.893 0.000 2.270 192 L HA -0.171 4.169 4.340 -0.000 0.000 0.217 192 L C -0.229 176.272 176.870 -0.614 0.000 1.107 192 L CA 1.563 55.895 54.840 -0.847 0.000 0.772 192 L CB -0.170 41.160 42.059 -1.215 0.000 0.902 192 L HN 0.124 nan 8.230 nan 0.000 0.439 193 H N -1.449 117.490 119.070 -0.218 0.000 2.866 193 H HA 0.321 4.877 4.556 -0.000 0.000 0.287 193 H C -0.109 175.175 175.328 -0.073 0.000 1.106 193 H CA -0.335 55.639 56.048 -0.123 0.000 1.396 193 H CB 0.951 30.640 29.762 -0.121 0.000 1.469 193 H HN 0.073 nan 8.280 nan 0.000 0.500 194 Q N 1.148 120.996 119.800 0.080 0.000 1.818 194 Q HA -0.005 4.335 4.340 -0.000 0.000 0.183 194 Q C 0.110 176.170 176.000 0.101 0.000 0.734 194 Q CA -0.229 55.623 55.803 0.082 0.000 0.833 194 Q CB 0.821 29.608 28.738 0.083 0.000 1.217 194 Q HN 0.357 nan 8.270 nan 0.000 0.401 195 K N 1.779 122.246 120.400 0.111 0.000 3.078 195 K HA -0.233 4.087 4.320 -0.000 0.000 0.261 195 K C -0.395 176.271 176.600 0.110 0.000 0.947 195 K CA 1.252 57.599 56.287 0.099 0.000 0.702 195 K CB -1.299 31.235 32.500 0.058 0.000 1.318 195 K HN 0.419 nan 8.250 nan 0.000 0.473 196 N N -1.265 117.530 118.700 0.158 0.000 3.013 196 N HA -0.015 4.725 4.740 -0.000 0.000 0.250 196 N C -0.241 175.398 175.510 0.215 0.000 0.997 196 N CA -0.035 53.108 53.050 0.156 0.000 1.052 196 N CB -0.339 38.241 38.487 0.155 0.000 1.663 196 N HN 0.183 nan 8.380 nan 0.000 0.641 197 Y N 2.630 123.004 120.300 0.124 0.000 2.910 197 Y HA 0.055 4.605 4.550 -0.000 0.000 0.358 197 Y C 1.578 177.635 175.900 0.261 0.000 1.293 197 Y CA 0.643 58.848 58.100 0.175 0.000 1.630 197 Y CB 0.232 38.806 38.460 0.192 0.000 1.178 197 Y HN 0.263 nan 8.280 nan 0.000 0.550 198 G N 3.099 111.852 108.800 -0.078 0.000 3.126 198 G HA2 0.447 4.407 3.960 -0.000 0.000 0.224 198 G HA3 0.447 4.407 3.960 -0.000 0.000 0.224 198 G C 0.532 175.113 174.900 -0.531 0.000 1.142 198 G CA 0.347 45.410 45.100 -0.061 0.000 0.759 198 G HN 1.285 nan 8.290 nan 0.000 0.550 199 G N -0.758 107.584 108.800 -0.763 0.000 2.655 199 G HA2 0.147 4.107 3.960 -0.000 0.000 0.680 199 G HA3 0.147 4.107 3.960 -0.000 0.000 0.680 199 G C -0.088 174.392 174.900 -0.700 0.000 1.302 199 G CA -0.413 44.206 45.100 -0.801 0.000 0.872 199 G HN 1.255 nan 8.290 nan 0.000 0.540 200 V N -2.310 117.229 119.914 -0.624 0.000 2.775 200 V HA 0.571 4.691 4.120 -0.000 0.000 0.299 200 V C 0.966 176.797 176.094 -0.438 0.000 1.062 200 V CA -0.067 61.870 62.300 -0.606 0.000 1.063 200 V CB 0.975 32.267 31.823 -0.885 0.000 0.994 200 V HN 1.435 nan 8.190 nan 0.000 0.483 201 W N 4.447 125.513 121.300 -0.391 0.000 2.209 201 W HA 0.473 5.133 4.660 -0.000 0.000 0.344 201 W C -0.679 175.706 176.519 -0.224 0.000 1.285 201 W CA 0.274 57.489 57.345 -0.218 0.000 1.267 201 W CB 0.466 29.912 29.460 -0.023 0.000 1.167 201 W HN 0.649 nan 8.180 nan 0.000 0.574 202 L N 7.321 127.645 121.223 -1.499 0.000 2.505 202 L HA 0.405 4.745 4.340 -0.000 0.000 0.259 202 L C -2.217 173.612 176.870 -1.735 0.000 0.952 202 L CA -2.175 51.910 54.840 -1.257 0.000 0.840 202 L CB 2.112 43.682 42.059 -0.814 0.000 1.358 202 L HN 0.279 nan 8.230 nan 0.000 0.409 203 P HA 0.131 nan 4.420 nan 0.000 0.264 203 P C 0.523 177.499 177.300 -0.540 0.000 1.193 203 P CA 0.211 62.947 63.100 -0.606 0.000 0.763 203 P CB 0.494 32.096 31.700 -0.164 0.000 0.810 204 T N 2.755 117.002 114.554 -0.512 0.000 2.624 204 T HA -0.340 4.010 4.350 -0.000 0.000 0.266 204 T C 1.747 176.247 174.700 -0.335 0.000 1.050 204 T CA 2.335 64.147 62.100 -0.481 0.000 1.163 204 T CB -0.819 67.716 68.868 -0.556 0.000 0.861 204 T HN 0.509 nan 8.240 nan 0.000 0.443 205 A N 0.712 123.380 122.820 -0.252 0.000 1.940 205 A HA -0.016 4.304 4.320 -0.000 0.000 0.219 205 A C 2.372 179.828 177.584 -0.213 0.000 1.176 205 A CA 1.395 53.319 52.037 -0.189 0.000 0.631 205 A CB -0.768 18.159 19.000 -0.121 0.000 0.814 205 A HN 0.507 nan 8.150 nan 0.000 0.446 206 L N -1.100 119.973 121.223 -0.250 0.000 2.049 206 L HA -0.123 4.217 4.340 -0.000 0.000 0.203 206 L C 2.580 179.254 176.870 -0.327 0.000 1.074 206 L CA 1.721 56.404 54.840 -0.261 0.000 0.749 206 L CB -0.431 41.415 42.059 -0.355 0.000 0.907 206 L HN 0.422 nan 8.230 nan 0.000 0.439 207 K N 0.717 120.864 120.400 -0.422 0.000 2.127 207 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 207 K C 1.876 178.299 176.600 -0.294 0.000 1.047 207 K CA 2.148 58.188 56.287 -0.411 0.000 0.927 207 K CB 0.089 32.313 32.500 -0.459 0.000 0.716 207 K HN 0.468 nan 8.250 nan 0.000 0.450 208 E N -0.351 119.689 120.200 -0.266 0.000 2.318 208 E HA -0.074 4.276 4.350 -0.000 0.000 0.193 208 E C 1.785 178.242 176.600 -0.239 0.000 0.998 208 E CA 0.478 56.751 56.400 -0.213 0.000 0.859 208 E CB 0.096 29.687 29.700 -0.182 0.000 0.812 208 E HN -0.013 nan 8.360 nan 0.000 0.492 209 K N 0.391 120.606 120.400 -0.309 0.000 2.007 209 K HA -0.012 4.308 4.320 -0.000 0.000 0.206 209 K C -0.136 176.083 176.600 -0.636 0.000 1.047 209 K CA 1.018 57.005 56.287 -0.501 0.000 0.937 209 K CB -0.087 32.046 32.500 -0.612 0.000 0.718 209 K HN 0.294 nan 8.250 nan 0.000 0.438 210 Y N 1.343 121.505 120.300 -0.230 0.000 2.919 210 Y HA 0.250 4.800 4.550 -0.000 0.000 0.341 210 Y C -1.679 174.077 175.900 -0.239 0.000 1.045 210 Y CA -2.247 55.730 58.100 -0.206 0.000 1.218 210 Y CB 1.236 39.551 38.460 -0.241 0.000 1.137 210 Y HN 0.126 nan 8.280 nan 0.000 0.577 211 P HA -0.235 nan 4.420 nan 0.000 0.222 211 P C 0.623 177.905 177.300 -0.029 0.000 1.142 211 P CA 1.547 64.600 63.100 -0.078 0.000 0.788 211 P CB 0.549 32.218 31.700 -0.052 0.000 0.767 212 N N -0.610 118.104 118.700 0.024 0.000 2.392 212 N HA 0.047 4.787 4.740 -0.000 0.000 0.177 212 N C 1.857 177.399 175.510 0.053 0.000 1.066 212 N CA 0.417 53.526 53.050 0.097 0.000 0.895 212 N CB -0.042 38.522 38.487 0.128 0.000 0.988 212 N HN -0.094 nan 8.380 nan 0.000 0.457 213 A N 2.581 125.337 122.820 -0.106 0.000 1.927 213 A HA -0.132 4.187 4.320 -0.000 0.000 0.220 213 A C -0.411 176.986 177.584 -0.312 0.000 1.185 213 A CA 1.511 53.335 52.037 -0.355 0.000 0.639 213 A CB -1.637 16.752 19.000 -1.018 0.000 0.820 213 A HN 0.397 nan 8.150 nan 0.000 0.451 214 P HA -0.140 nan 4.420 nan 0.000 0.226 214 P C 0.227 177.338 177.300 -0.315 0.000 1.146 214 P CA 1.114 63.937 63.100 -0.463 0.000 0.773 214 P CB -0.196 31.128 31.700 -0.626 0.000 0.772 215 Y N 0.096 120.502 120.300 0.177 0.000 2.481 215 Y HA 0.161 4.711 4.550 -0.000 0.000 0.247 215 Y C 1.101 177.306 175.900 0.508 0.000 1.151 215 Y CA -0.719 57.606 58.100 0.375 0.000 1.238 215 Y CB 0.070 38.671 38.460 0.235 0.000 1.179 215 Y HN 0.059 nan 8.280 nan 0.000 0.524 216 E N -0.647 119.861 120.200 0.513 0.000 2.156 216 E HA 0.076 4.426 4.350 -0.000 0.000 0.279 216 E C 0.396 177.164 176.600 0.281 0.000 0.965 216 E CA -0.591 56.049 56.400 0.401 0.000 0.789 216 E CB 1.096 30.987 29.700 0.317 0.000 1.098 216 E HN 0.122 nan 8.360 nan 0.000 0.397 217 F N 3.827 123.485 119.950 -0.487 0.000 2.141 217 F HA -0.283 4.244 4.527 -0.000 0.000 0.300 217 F C 2.300 177.981 175.800 -0.198 0.000 1.079 217 F CA 1.942 59.431 58.000 -0.852 0.000 1.264 217 F CB -0.124 38.224 39.000 -1.086 0.000 1.011 217 F HN 0.550 nan 8.300 nan 0.000 0.487 218 R N -0.812 119.595 120.500 -0.155 0.000 2.113 218 R HA -0.257 4.083 4.340 -0.000 0.000 0.244 218 R C 1.723 177.773 176.300 -0.416 0.000 1.142 218 R CA 2.440 58.348 56.100 -0.319 0.000 0.953 218 R CB -0.844 29.282 30.300 -0.290 0.000 0.860 218 R HN 0.456 nan 8.270 nan 0.000 0.438 219 W N -0.042 121.148 121.300 -0.182 0.000 3.292 219 W HA 0.101 4.761 4.660 -0.000 0.000 0.263 219 W C 0.242 176.588 176.519 -0.288 0.000 1.318 219 W CA -0.180 57.027 57.345 -0.229 0.000 1.663 219 W CB 0.023 29.330 29.460 -0.255 0.000 1.114 219 W HN 0.115 nan 8.180 nan 0.000 0.706 220 H N -0.347 118.594 119.070 -0.214 0.000 2.562 220 H HA 0.079 4.635 4.556 -0.000 0.000 0.352 220 H C -0.124 175.119 175.328 -0.142 0.000 1.125 220 H CA -0.621 55.297 56.048 -0.217 0.000 1.379 220 H CB 0.598 30.251 29.762 -0.182 0.000 1.464 220 H HN -0.111 nan 8.280 nan 0.000 0.563 221 Y N 1.999 122.317 120.300 0.029 0.000 2.597 221 Y HA -0.173 4.377 4.550 -0.000 0.000 0.336 221 Y C 1.712 177.586 175.900 -0.044 0.000 1.216 221 Y CA -0.661 57.451 58.100 0.020 0.000 1.463 221 Y CB 0.872 39.384 38.460 0.085 0.000 1.303 221 Y HN 0.472 nan 8.280 nan 0.000 0.576 222 L N 3.348 124.611 121.223 0.068 0.000 2.156 222 L HA -0.075 4.265 4.340 -0.000 0.000 0.208 222 L C -0.080 176.534 176.870 -0.427 0.000 1.095 222 L CA 1.752 56.440 54.840 -0.254 0.000 0.770 222 L CB -0.270 41.533 42.059 -0.427 0.000 0.914 222 L HN 0.532 nan 8.230 nan 0.000 0.439 223 F N 2.389 122.382 119.950 0.073 0.000 2.453 223 F HA 0.407 4.934 4.527 -0.000 0.000 0.358 223 F C -2.023 173.812 175.800 0.058 0.000 1.129 223 F CA -2.364 55.663 58.000 0.045 0.000 1.200 223 F CB 0.357 39.361 39.000 0.007 0.000 1.431 223 F HN -0.001 nan 8.300 nan 0.000 0.503 224 P HA 0.059 nan 4.420 nan 0.000 0.274 224 P C 0.141 177.370 177.300 -0.118 0.000 1.231 224 P CA -0.029 63.092 63.100 0.035 0.000 0.790 224 P CB 1.765 33.409 31.700 -0.093 0.000 0.951 225 S N 0.742 116.401 115.700 -0.069 0.000 2.600 225 S HA 0.171 4.641 4.470 -0.000 0.000 0.265 225 S C 1.049 175.525 174.600 -0.207 0.000 1.325 225 S CA -0.435 57.748 58.200 -0.030 0.000 1.002 225 S CB -0.380 62.889 63.200 0.114 0.000 0.921 225 S HN 0.262 nan 8.310 nan 0.000 0.554 226 F N 1.103 121.062 119.950 0.014 0.000 2.365 226 F HA 0.041 4.568 4.527 -0.000 0.000 0.300 226 F C 1.237 177.103 175.800 0.110 0.000 1.090 226 F CA 0.566 58.618 58.000 0.086 0.000 1.408 226 F CB -0.078 39.003 39.000 0.136 0.000 1.060 226 F HN 0.558 nan 8.300 nan 0.000 0.534 227 Q N -1.474 118.459 119.800 0.222 0.000 2.511 227 Q HA 0.543 4.883 4.340 -0.000 0.000 0.289 227 Q C -1.373 174.719 176.000 0.153 0.000 1.021 227 Q CA -1.058 54.862 55.803 0.197 0.000 0.785 227 Q CB 1.150 30.009 28.738 0.202 0.000 1.472 227 Q HN -0.152 nan 8.270 nan 0.000 0.411 228 L N 0.942 122.267 121.223 0.170 0.000 2.439 228 L HA 0.624 4.964 4.340 -0.000 0.000 0.269 228 L C 0.041 176.983 176.870 0.119 0.000 1.179 228 L CA 0.913 55.855 54.840 0.170 0.000 0.828 228 L CB 1.344 43.528 42.059 0.207 0.000 1.106 228 L HN 0.818 nan 8.230 nan 0.000 0.467 229 S N 1.796 117.550 115.700 0.090 0.000 2.667 229 S HA 0.609 5.079 4.470 -0.000 0.000 0.292 229 S C -1.511 173.103 174.600 0.022 0.000 1.126 229 S CA -0.730 57.495 58.200 0.042 0.000 0.881 229 S CB 1.078 64.280 63.200 0.002 0.000 1.132 229 S HN 0.483 nan 8.310 nan 0.000 0.492 230 L N 3.320 124.544 121.223 0.001 0.000 2.265 230 L HA 0.453 4.793 4.340 -0.000 0.000 0.289 230 L C -0.667 176.193 176.870 -0.016 0.000 1.033 230 L CA -0.268 54.573 54.840 0.002 0.000 0.814 230 L CB 1.059 43.124 42.059 0.010 0.000 1.203 230 L HN 0.811 nan 8.230 nan 0.000 0.423 231 D N 7.947 128.349 120.400 0.004 0.000 2.382 231 D HA 0.098 4.738 4.640 -0.000 0.000 0.259 231 D C -1.507 174.814 176.300 0.035 0.000 1.224 231 D CA -1.655 52.364 54.000 0.030 0.000 0.894 231 D CB 1.395 42.254 40.800 0.097 0.000 1.127 231 D HN 0.373 nan 8.370 nan 0.000 0.487 232 P HA -0.137 nan 4.420 nan 0.000 0.225 232 P C 0.460 177.787 177.300 0.045 0.000 1.148 232 P CA 0.899 64.010 63.100 0.018 0.000 0.779 232 P CB 0.093 31.789 31.700 -0.006 0.000 0.780 233 E N -0.075 120.186 120.200 0.101 0.000 2.463 233 E HA 0.105 4.454 4.350 -0.000 0.000 0.193 233 E C 0.904 177.577 176.600 0.123 0.000 1.041 233 E CA 0.165 56.640 56.400 0.125 0.000 0.879 233 E CB -0.059 29.806 29.700 0.276 0.000 0.997 233 E HN 0.234 nan 8.360 nan 0.000 0.478 234 S N -0.811 114.943 115.700 0.089 0.000 2.648 234 S HA 0.085 4.555 4.470 -0.000 0.000 0.270 234 S C -0.330 174.291 174.600 0.035 0.000 1.034 234 S CA -0.045 58.192 58.200 0.061 0.000 1.376 234 S CB -0.056 63.179 63.200 0.058 0.000 1.227 234 S HN 0.091 nan 8.310 nan 0.000 0.676 235 D N 1.153 121.573 120.400 0.034 0.000 2.737 235 D HA -0.079 4.561 4.640 -0.000 0.000 0.238 235 D C -0.241 176.073 176.300 0.024 0.000 1.157 235 D CA 1.271 55.286 54.000 0.024 0.000 0.694 235 D CB -1.393 39.419 40.800 0.020 0.000 1.021 235 D HN 0.999 nan 8.370 nan 0.000 0.420 236 V N -3.420 116.507 119.914 0.021 0.000 3.114 236 V HA 0.705 4.825 4.120 -0.000 0.000 0.308 236 V C 0.014 176.114 176.094 0.010 0.000 1.168 236 V CA -1.265 61.046 62.300 0.017 0.000 1.015 236 V CB 2.329 34.153 31.823 0.002 0.000 1.050 236 V HN -0.023 nan 8.190 nan 0.000 0.433 237 M N 3.538 123.153 119.600 0.024 0.000 2.216 237 M HA 0.653 5.133 4.480 -0.000 0.000 0.356 237 M C -0.054 176.216 176.300 -0.050 0.000 1.205 237 M CA 0.153 55.473 55.300 0.033 0.000 1.122 237 M CB 0.976 33.636 32.600 0.099 0.000 1.571 237 M HN 1.006 nan 8.290 nan 0.000 0.464 238 R N 1.005 121.472 120.500 -0.055 0.000 2.752 238 R HA 0.656 4.996 4.340 -0.000 0.000 0.271 238 R C -1.060 175.255 176.300 0.024 0.000 1.026 238 R CA -1.120 54.855 56.100 -0.208 0.000 0.901 238 R CB 2.035 32.187 30.300 -0.247 0.000 1.243 238 R HN 0.596 nan 8.270 nan 0.000 0.463 239 R N 1.348 121.904 120.500 0.093 0.000 2.207 239 R HA 0.232 4.572 4.340 -0.000 0.000 0.334 239 R C -0.624 175.790 176.300 0.190 0.000 1.013 239 R CA -0.357 55.861 56.100 0.196 0.000 0.858 239 R CB 0.664 31.139 30.300 0.291 0.000 1.094 239 R HN 0.604 nan 8.270 nan 0.000 0.457 240 H N 2.129 121.244 119.070 0.075 0.000 2.495 240 H HA 0.120 4.676 4.556 -0.000 0.000 0.350 240 H C -0.165 175.236 175.328 0.122 0.000 1.202 240 H CA -0.688 55.405 56.048 0.076 0.000 1.322 240 H CB 0.838 30.535 29.762 -0.107 0.000 1.544 240 H HN 0.764 nan 8.280 nan 0.000 0.565 241 H N 0.068 119.072 119.070 -0.110 0.000 2.660 241 H HA 0.142 4.698 4.556 -0.000 0.000 0.374 241 H C 0.388 175.696 175.328 -0.033 0.000 1.291 241 H CA -0.718 55.266 56.048 -0.108 0.000 1.437 241 H CB 0.095 29.574 29.762 -0.472 0.000 1.509 241 H HN 0.490 nan 8.280 nan 0.000 0.614 242 M N 0.122 119.862 119.600 0.233 0.000 2.252 242 M HA 0.048 4.528 4.480 -0.000 0.000 0.329 242 M C 0.445 176.897 176.300 0.253 0.000 1.101 242 M CA 0.019 55.448 55.300 0.216 0.000 1.117 242 M CB 0.345 33.060 32.600 0.192 0.000 1.563 242 M HN 0.711 nan 8.290 nan 0.000 0.445 243 N N 2.996 121.819 118.700 0.204 0.000 2.452 243 N HA -0.073 4.667 4.740 -0.000 0.000 0.266 243 N C 0.898 176.469 175.510 0.102 0.000 1.209 243 N CA 0.087 53.237 53.050 0.167 0.000 0.929 243 N CB 0.727 39.292 38.487 0.130 0.000 1.063 243 N HN 0.941 nan 8.380 nan 0.000 0.472 244 E N 3.294 123.542 120.200 0.079 0.000 2.118 244 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 244 E C 0.915 177.498 176.600 -0.029 0.000 0.992 244 E CA 1.621 58.010 56.400 -0.019 0.000 0.804 244 E CB -0.925 28.750 29.700 -0.043 0.000 0.741 244 E HN 0.599 nan 8.360 nan 0.000 0.458 245 T N 1.475 116.030 114.554 0.001 0.000 2.869 245 T HA -0.091 4.259 4.350 -0.000 0.000 0.270 245 T C 2.057 176.748 174.700 -0.015 0.000 1.082 245 T CA 1.370 63.465 62.100 -0.009 0.000 1.123 245 T CB -0.306 68.567 68.868 0.008 0.000 0.856 245 T HN 0.063 nan 8.240 nan 0.000 0.499 246 V N 1.500 121.414 119.914 -0.000 0.000 2.261 246 V HA -0.153 3.967 4.120 -0.000 0.000 0.246 246 V C 2.477 178.501 176.094 -0.117 0.000 1.047 246 V CA 1.600 63.899 62.300 -0.001 0.000 1.015 246 V CB -0.692 31.175 31.823 0.074 0.000 0.642 246 V HN 0.467 nan 8.190 nan 0.000 0.446 247 L N -0.536 120.583 121.223 -0.175 0.000 2.046 247 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 247 L C 2.730 179.506 176.870 -0.158 0.000 1.077 247 L CA 1.586 56.278 54.840 -0.247 0.000 0.747 247 L CB -0.748 41.172 42.059 -0.230 0.000 0.896 247 L HN 0.386 nan 8.230 nan 0.000 0.432 248 Q N 0.235 119.971 119.800 -0.107 0.000 2.096 248 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 248 Q C 2.203 178.166 176.000 -0.061 0.000 0.982 248 Q CA 1.504 57.261 55.803 -0.077 0.000 0.850 248 Q CB -0.110 28.592 28.738 -0.060 0.000 0.901 248 Q HN 0.515 nan 8.270 nan 0.000 0.422 249 K N 0.293 120.662 120.400 -0.051 0.000 2.062 249 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 249 K C 2.205 178.788 176.600 -0.028 0.000 1.051 249 K CA 0.866 57.138 56.287 -0.026 0.000 0.941 249 K CB -0.162 32.336 32.500 -0.003 0.000 0.719 249 K HN 0.113 nan 8.250 nan 0.000 0.440 250 A N 1.645 124.427 122.820 -0.063 0.000 1.849 250 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 250 A C 2.466 180.024 177.584 -0.042 0.000 1.202 250 A CA 1.900 53.902 52.037 -0.059 0.000 0.629 250 A CB -1.042 17.806 19.000 -0.253 0.000 0.834 250 A HN 0.054 nan 8.150 nan 0.000 0.447 251 V N 0.246 120.116 119.914 -0.073 0.000 2.282 251 V HA -0.337 3.783 4.120 -0.000 0.000 0.249 251 V C 2.697 178.773 176.094 -0.030 0.000 1.057 251 V CA 2.610 64.879 62.300 -0.052 0.000 1.032 251 V CB -0.923 30.862 31.823 -0.064 0.000 0.645 251 V HN 0.688 nan 8.190 nan 0.000 0.447 252 R N 0.640 121.123 120.500 -0.029 0.000 2.080 252 R HA -0.247 4.093 4.340 -0.000 0.000 0.236 252 R C 2.605 178.902 176.300 -0.006 0.000 1.137 252 R CA 2.369 58.459 56.100 -0.016 0.000 0.943 252 R CB -0.281 30.009 30.300 -0.017 0.000 0.846 252 R HN 0.700 nan 8.270 nan 0.000 0.431 253 R N -0.608 119.892 120.500 0.000 0.000 2.115 253 R HA 0.081 4.421 4.340 -0.000 0.000 0.226 253 R C 2.046 178.353 176.300 0.013 0.000 1.100 253 R CA 1.615 57.721 56.100 0.010 0.000 0.980 253 R CB -0.336 29.974 30.300 0.018 0.000 0.875 253 R HN 0.028 nan 8.270 nan 0.000 0.445 254 S N 1.340 117.049 115.700 0.014 0.000 2.382 254 S HA -0.083 4.387 4.470 -0.000 0.000 0.228 254 S C 2.185 176.789 174.600 0.008 0.000 1.027 254 S CA 1.185 59.396 58.200 0.018 0.000 0.991 254 S CB -0.217 62.995 63.200 0.021 0.000 0.823 254 S HN 0.580 nan 8.310 nan 0.000 0.469 255 A N 1.364 124.184 122.820 -0.000 0.000 1.930 255 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 255 A C 2.119 179.704 177.584 0.001 0.000 1.175 255 A CA 1.764 53.798 52.037 -0.003 0.000 0.627 255 A CB -0.697 18.298 19.000 -0.008 0.000 0.815 255 A HN 0.438 nan 8.150 nan 0.000 0.443 256 Q N 0.656 120.459 119.800 0.003 0.000 2.061 256 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 256 Q C 1.686 177.690 176.000 0.007 0.000 0.984 256 Q CA 2.494 58.300 55.803 0.005 0.000 0.846 256 Q CB -0.452 28.289 28.738 0.006 0.000 0.902 256 Q HN 0.758 nan 8.270 nan 0.000 0.421 257 E N -0.379 119.827 120.200 0.009 0.000 2.152 257 E HA -0.021 4.329 4.350 -0.000 0.000 0.192 257 E C 1.762 178.368 176.600 0.009 0.000 0.983 257 E CA 0.660 57.066 56.400 0.011 0.000 0.818 257 E CB -0.183 29.526 29.700 0.015 0.000 0.758 257 E HN 0.483 nan 8.360 nan 0.000 0.467 258 A N 0.847 123.672 122.820 0.007 0.000 2.216 258 A HA 0.101 4.421 4.320 -0.000 0.000 0.214 258 A C 1.876 179.462 177.584 0.003 0.000 1.160 258 A CA 1.007 53.047 52.037 0.005 0.000 0.725 258 A CB -0.607 18.394 19.000 0.001 0.000 0.784 258 A HN 0.364 nan 8.150 nan 0.000 0.472 259 G N -1.218 107.584 108.800 0.004 0.000 2.136 259 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.242 259 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.242 259 G C 0.083 174.985 174.900 0.004 0.000 0.989 259 G CA 0.196 45.298 45.100 0.004 0.000 0.682 259 G HN 0.497 nan 8.290 nan 0.000 0.522 260 I N 1.599 122.171 120.570 0.003 0.000 2.416 260 I HA 0.173 4.343 4.170 -0.000 0.000 0.288 260 I C 1.773 177.893 176.117 0.006 0.000 1.051 260 I CA -0.394 60.908 61.300 0.003 0.000 1.375 260 I CB 0.971 38.970 38.000 -0.001 0.000 1.407 260 I HN 0.299 nan 8.210 nan 0.000 0.516 261 E N 6.955 127.159 120.200 0.008 0.000 2.112 261 E HA -0.101 4.249 4.350 -0.000 0.000 0.190 261 E C 0.314 176.922 176.600 0.012 0.000 0.979 261 E CA 0.472 56.877 56.400 0.009 0.000 0.814 261 E CB -0.213 29.493 29.700 0.010 0.000 0.762 261 E HN 0.650 nan 8.360 nan 0.000 0.460 262 K N 1.697 122.106 120.400 0.015 0.000 2.258 262 K HA 0.218 4.538 4.320 -0.000 0.000 0.264 262 K C -0.270 176.342 176.600 0.019 0.000 1.007 262 K CA -0.349 55.950 56.287 0.020 0.000 0.941 262 K CB 0.339 32.856 32.500 0.027 0.000 0.966 262 K HN -0.313 nan 8.250 nan 0.000 0.480 263 T N 1.640 116.207 114.554 0.022 0.000 2.934 263 T HA 0.110 4.460 4.350 -0.000 0.000 0.306 263 T C -0.227 174.487 174.700 0.022 0.000 1.042 263 T CA -0.345 61.766 62.100 0.019 0.000 1.145 263 T CB 0.366 69.247 68.868 0.022 0.000 0.982 263 T HN 0.384 nan 8.240 nan 0.000 0.544 264 V N 4.262 124.182 119.914 0.010 0.000 2.483 264 V HA 0.674 4.794 4.120 -0.000 0.000 0.297 264 V C 0.393 176.483 176.094 -0.008 0.000 1.027 264 V CA -0.824 61.478 62.300 0.004 0.000 0.855 264 V CB 1.819 33.637 31.823 -0.007 0.000 0.995 264 V HN 1.171 nan 8.190 nan 0.000 0.424 265 T N -0.016 114.533 114.554 -0.008 0.000 2.716 265 T HA 0.295 4.645 4.350 -0.000 0.000 0.286 265 T C 1.012 175.695 174.700 -0.028 0.000 1.052 265 T CA -0.215 61.871 62.100 -0.024 0.000 1.024 265 T CB 1.345 70.196 68.868 -0.029 0.000 1.349 265 T HN 0.393 nan 8.240 nan 0.000 0.525 266 C N 0.199 119.479 119.300 -0.032 0.000 2.429 266 C HA -0.011 4.449 4.460 -0.000 0.000 0.277 266 C C 2.603 177.578 174.990 -0.024 0.000 1.262 266 C CA 1.164 60.161 59.018 -0.035 0.000 1.733 266 C CB -1.841 25.875 27.740 -0.039 0.000 2.010 266 C HN 0.971 nan 8.230 nan 0.000 0.483 267 H N 0.861 119.818 119.070 -0.189 0.000 2.319 267 H HA -0.119 4.437 4.556 -0.000 0.000 0.297 267 H C 2.326 177.322 175.328 -0.554 0.000 1.097 267 H CA 2.230 58.066 56.048 -0.353 0.000 1.285 267 H CB -0.803 28.795 29.762 -0.273 0.000 1.368 267 H HN 0.378 nan 8.280 nan 0.000 0.495 268 T N 0.849 115.313 114.554 -0.149 0.000 2.699 268 T HA -0.171 4.179 4.350 -0.000 0.000 0.268 268 T C 2.281 176.936 174.700 -0.075 0.000 1.036 268 T CA 1.458 63.516 62.100 -0.070 0.000 1.147 268 T CB -0.388 68.494 68.868 0.022 0.000 0.862 268 T HN 0.230 nan 8.240 nan 0.000 0.446 269 L N 0.303 121.482 121.223 -0.072 0.000 2.093 269 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 269 L C 2.850 179.737 176.870 0.028 0.000 1.085 269 L CA 1.271 56.110 54.840 -0.003 0.000 0.755 269 L CB -0.524 41.537 42.059 0.004 0.000 0.904 269 L HN 0.174 nan 8.230 nan 0.000 0.435 270 R N -0.752 119.674 120.500 -0.123 0.000 2.092 270 R HA -0.159 4.181 4.340 -0.000 0.000 0.231 270 R C 2.407 178.672 176.300 -0.060 0.000 1.119 270 R CA 1.153 57.169 56.100 -0.141 0.000 0.970 270 R CB -0.102 30.032 30.300 -0.276 0.000 0.864 270 R HN 0.391 nan 8.270 nan 0.000 0.440 271 H N -0.267 118.771 119.070 -0.053 0.000 2.357 271 H HA 0.016 4.572 4.556 -0.000 0.000 0.301 271 H C 2.231 177.402 175.328 -0.263 0.000 1.082 271 H CA 1.703 57.667 56.048 -0.140 0.000 1.342 271 H CB -0.310 29.531 29.762 0.132 0.000 1.389 271 H HN 0.181 nan 8.280 nan 0.000 0.511 272 S N 0.737 116.424 115.700 -0.021 0.000 2.399 272 S HA -0.130 4.340 4.470 -0.000 0.000 0.231 272 S C 1.989 176.439 174.600 -0.250 0.000 1.022 272 S CA 0.935 58.985 58.200 -0.249 0.000 0.983 272 S CB -0.463 62.634 63.200 -0.172 0.000 0.803 272 S HN 0.419 nan 8.310 nan 0.000 0.480 273 F N 2.651 122.508 119.950 -0.154 0.000 2.134 273 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 273 F C 2.273 177.902 175.800 -0.285 0.000 1.097 273 F CA 1.166 59.014 58.000 -0.254 0.000 1.264 273 F CB -0.589 38.248 39.000 -0.271 0.000 1.001 273 F HN 0.180 nan 8.300 nan 0.000 0.479 274 A N -0.100 122.492 122.820 -0.381 0.000 1.855 274 A HA -0.121 4.199 4.320 -0.000 0.000 0.215 274 A C 2.177 179.494 177.584 -0.446 0.000 1.191 274 A CA 2.177 53.874 52.037 -0.567 0.000 0.613 274 A CB -1.460 16.986 19.000 -0.924 0.000 0.829 274 A HN 0.444 nan 8.150 nan 0.000 0.442 275 T N -0.426 113.897 114.554 -0.385 0.000 2.652 275 T HA -0.164 4.186 4.350 -0.000 0.000 0.267 275 T C 1.846 176.536 174.700 -0.017 0.000 1.039 275 T CA 1.839 63.858 62.100 -0.135 0.000 1.153 275 T CB -0.533 68.301 68.868 -0.057 0.000 0.863 275 T HN 0.597 nan 8.240 nan 0.000 0.428 276 H N 0.924 119.930 119.070 -0.106 0.000 2.422 276 H HA 0.084 4.640 4.556 -0.000 0.000 0.298 276 H C 2.268 177.489 175.328 -0.178 0.000 1.098 276 H CA 0.642 56.637 56.048 -0.088 0.000 1.315 276 H CB -0.810 28.953 29.762 0.002 0.000 1.382 276 H HN 0.275 nan 8.280 nan 0.000 0.523 277 L N -0.241 120.853 121.223 -0.215 0.000 2.046 277 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 277 L C 2.395 179.176 176.870 -0.149 0.000 1.077 277 L CA 0.786 55.462 54.840 -0.272 0.000 0.747 277 L CB -0.378 41.389 42.059 -0.487 0.000 0.896 277 L HN 0.194 nan 8.230 nan 0.000 0.432 278 L N -0.614 120.538 121.223 -0.118 0.000 2.017 278 L HA -0.227 4.113 4.340 -0.000 0.000 0.208 278 L C 2.483 179.338 176.870 -0.025 0.000 1.073 278 L CA 1.376 56.184 54.840 -0.054 0.000 0.745 278 L CB -0.597 41.450 42.059 -0.020 0.000 0.894 278 L HN 0.257 nan 8.230 nan 0.000 0.432 279 E N -0.333 119.867 120.200 -0.001 0.000 2.219 279 E HA -0.203 4.147 4.350 -0.000 0.000 0.198 279 E C 1.952 178.542 176.600 -0.018 0.000 0.998 279 E CA 1.177 57.580 56.400 0.005 0.000 0.818 279 E CB -0.063 29.651 29.700 0.023 0.000 0.741 279 E HN 0.307 nan 8.360 nan 0.000 0.477 280 V N -0.264 119.630 119.914 -0.034 0.000 3.623 280 V HA 0.069 4.189 4.120 -0.000 0.000 0.271 280 V C 1.319 177.390 176.094 -0.038 0.000 1.248 280 V CA 0.961 63.236 62.300 -0.041 0.000 1.156 280 V CB 0.096 31.887 31.823 -0.054 0.000 0.870 280 V HN 0.514 nan 8.190 nan 0.000 0.453 281 G N -0.055 108.725 108.800 -0.034 0.000 2.163 281 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.213 281 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.213 281 G C 0.304 175.182 174.900 -0.036 0.000 0.991 281 G CA 0.013 45.096 45.100 -0.029 0.000 0.653 281 G HN 0.932 nan 8.290 nan 0.000 0.518 282 A N 0.121 122.909 122.820 -0.054 0.000 2.425 282 A HA 0.490 4.810 4.320 -0.000 0.000 0.242 282 A C 0.510 178.070 177.584 -0.041 0.000 1.077 282 A CA 0.545 52.547 52.037 -0.059 0.000 0.781 282 A CB 0.339 19.281 19.000 -0.097 0.000 1.020 282 A HN 0.446 nan 8.150 nan 0.000 0.494 283 D N 1.066 121.447 120.400 -0.032 0.000 2.350 283 D HA 0.192 4.832 4.640 -0.000 0.000 0.249 283 D C 1.220 177.513 176.300 -0.012 0.000 1.119 283 D CA -0.367 53.623 54.000 -0.017 0.000 0.886 283 D CB 0.614 41.407 40.800 -0.013 0.000 1.195 283 D HN 0.338 nan 8.370 nan 0.000 0.437 284 I N 3.361 123.934 120.570 0.003 0.000 2.248 284 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 284 I C 2.210 178.340 176.117 0.022 0.000 1.107 284 I CA 1.011 62.322 61.300 0.020 0.000 1.373 284 I CB -0.702 37.319 38.000 0.035 0.000 1.055 284 I HN 0.282 nan 8.210 nan 0.000 0.418 285 R N 0.796 121.304 120.500 0.013 0.000 2.120 285 R HA -0.071 4.269 4.340 -0.000 0.000 0.234 285 R C 2.221 178.522 176.300 0.002 0.000 1.123 285 R CA 1.751 57.858 56.100 0.012 0.000 0.975 285 R CB -1.627 28.676 30.300 0.006 0.000 0.866 285 R HN 0.492 nan 8.270 nan 0.000 0.446 286 T N 1.097 115.645 114.554 -0.010 0.000 2.737 286 T HA -0.047 4.303 4.350 -0.000 0.000 0.265 286 T C 2.067 176.750 174.700 -0.027 0.000 1.038 286 T CA 1.285 63.372 62.100 -0.022 0.000 1.144 286 T CB -0.143 68.705 68.868 -0.033 0.000 0.866 286 T HN -0.026 nan 8.240 nan 0.000 0.434 287 V N 1.785 121.678 119.914 -0.034 0.000 2.490 287 V HA -0.178 3.942 4.120 -0.000 0.000 0.250 287 V C 2.604 178.689 176.094 -0.014 0.000 1.061 287 V CA 1.586 63.859 62.300 -0.046 0.000 1.064 287 V CB -0.695 31.091 31.823 -0.061 0.000 0.670 287 V HN 0.506 nan 8.190 nan 0.000 0.461 288 Q N -0.044 119.766 119.800 0.017 0.000 2.124 288 Q HA -0.281 4.059 4.340 -0.000 0.000 0.202 288 Q C 2.244 178.228 176.000 -0.027 0.000 0.977 288 Q CA 2.058 57.883 55.803 0.036 0.000 0.850 288 Q CB 0.052 28.837 28.738 0.078 0.000 0.901 288 Q HN 0.707 nan 8.270 nan 0.000 0.429 289 E N -0.215 119.971 120.200 -0.024 0.000 2.047 289 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 289 E C 2.167 178.732 176.600 -0.058 0.000 0.987 289 E CA 1.155 57.531 56.400 -0.040 0.000 0.799 289 E CB 0.146 29.826 29.700 -0.034 0.000 0.752 289 E HN 0.285 nan 8.360 nan 0.000 0.449 290 Q N -0.202 119.581 119.800 -0.029 0.000 2.096 290 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 290 Q C 0.799 176.767 176.000 -0.054 0.000 0.982 290 Q CA 0.810 56.620 55.803 0.012 0.000 0.850 290 Q CB -0.233 28.605 28.738 0.167 0.000 0.901 290 Q HN 0.194 nan 8.270 nan 0.000 0.422 291 L N -1.511 119.640 121.223 -0.120 0.000 2.682 291 L HA 0.246 4.586 4.340 -0.000 0.000 0.209 291 L C 1.692 178.406 176.870 -0.261 0.000 1.195 291 L CA 0.839 55.512 54.840 -0.278 0.000 0.869 291 L CB -0.691 40.998 42.059 -0.616 0.000 1.599 291 L HN 0.134 nan 8.230 nan 0.000 0.518 292 G N -2.303 106.338 108.800 -0.266 0.000 3.453 292 G HA2 0.033 3.993 3.960 -0.000 0.000 0.263 292 G HA3 0.033 3.993 3.960 -0.000 0.000 0.263 292 G C 0.063 174.973 174.900 0.018 0.000 1.060 292 G CA -0.204 44.833 45.100 -0.104 0.000 0.793 292 G HN 0.518 nan 8.290 nan 0.000 0.532 293 H N 1.196 120.269 119.070 0.005 0.000 3.125 293 H HA 0.041 4.597 4.556 -0.000 0.000 0.310 293 H C 1.769 177.095 175.328 -0.003 0.000 0.980 293 H CA 0.885 56.937 56.048 0.007 0.000 1.422 293 H CB 0.937 30.712 29.762 0.022 0.000 1.432 293 H HN 0.228 nan 8.280 nan 0.000 0.577 294 T N -1.325 113.301 114.554 0.120 0.000 3.081 294 T HA -0.011 4.339 4.350 -0.000 0.000 0.250 294 T C 0.376 175.102 174.700 0.042 0.000 1.100 294 T CA 0.015 62.149 62.100 0.057 0.000 1.038 294 T CB 0.349 69.237 68.868 0.032 0.000 0.962 294 T HN 0.399 nan 8.240 nan 0.000 0.516 295 D N 1.145 121.570 120.400 0.040 0.000 2.620 295 D HA 0.330 4.970 4.640 -0.000 0.000 0.252 295 D C 1.392 177.697 176.300 0.008 0.000 1.207 295 D CA -0.719 53.286 54.000 0.008 0.000 0.884 295 D CB 2.142 42.927 40.800 -0.024 0.000 1.262 295 D HN -0.034 nan 8.370 nan 0.000 0.552 296 V N 3.420 123.348 119.914 0.023 0.000 2.453 296 V HA -0.278 3.842 4.120 -0.000 0.000 0.252 296 V C 2.173 178.262 176.094 -0.009 0.000 1.068 296 V CA 1.418 63.736 62.300 0.030 0.000 1.070 296 V CB -0.806 31.032 31.823 0.026 0.000 0.664 296 V HN 0.504 nan 8.190 nan 0.000 0.461 297 K N 0.479 120.861 120.400 -0.031 0.000 2.113 297 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 297 K C 2.309 178.837 176.600 -0.119 0.000 1.047 297 K CA 2.067 58.323 56.287 -0.051 0.000 0.928 297 K CB -0.578 31.897 32.500 -0.043 0.000 0.716 297 K HN 0.608 nan 8.250 nan 0.000 0.446 298 T N 0.575 115.020 114.554 -0.182 0.000 2.674 298 T HA -0.127 4.223 4.350 -0.000 0.000 0.265 298 T C 1.902 176.391 174.700 -0.352 0.000 1.039 298 T CA 1.932 63.816 62.100 -0.360 0.000 1.150 298 T CB -0.443 68.042 68.868 -0.638 0.000 0.864 298 T HN 0.303 nan 8.240 nan 0.000 0.427 299 T N 2.505 116.991 114.554 -0.114 0.000 2.833 299 T HA -0.125 4.225 4.350 -0.000 0.000 0.269 299 T C 2.014 176.724 174.700 0.016 0.000 1.054 299 T CA 0.984 63.199 62.100 0.190 0.000 1.135 299 T CB -0.335 68.721 68.868 0.314 0.000 0.869 299 T HN 0.487 nan 8.240 nan 0.000 0.466 300 Q N 0.333 120.085 119.800 -0.079 0.000 2.291 300 Q HA -0.010 4.330 4.340 -0.000 0.000 0.206 300 Q C 2.197 177.955 176.000 -0.404 0.000 0.976 300 Q CA 0.865 56.596 55.803 -0.120 0.000 0.875 300 Q CB -0.599 28.119 28.738 -0.033 0.000 0.927 300 Q HN 0.592 nan 8.270 nan 0.000 0.450 301 I N -0.420 119.792 120.570 -0.597 0.000 2.264 301 I HA -0.304 3.866 4.170 -0.000 0.000 0.248 301 I C 1.407 177.080 176.117 -0.740 0.000 1.111 301 I CA 1.408 62.133 61.300 -0.958 0.000 1.382 301 I CB -0.422 37.142 38.000 -0.726 0.000 1.060 301 I HN 0.223 nan 8.210 nan 0.000 0.418 302 Y N 0.218 120.355 120.300 -0.273 0.000 2.639 302 Y HA -0.150 4.400 4.550 -0.000 0.000 0.297 302 Y C 2.642 178.476 175.900 -0.109 0.000 1.151 302 Y CA 0.652 58.661 58.100 -0.153 0.000 1.335 302 Y CB -0.438 37.977 38.460 -0.075 0.000 0.994 302 Y HN 0.097 nan 8.280 nan 0.000 0.548 303 T N -1.633 112.899 114.554 -0.035 0.000 3.009 303 T HA -0.075 4.275 4.350 -0.000 0.000 0.258 303 T C 1.355 176.136 174.700 0.134 0.000 1.063 303 T CA 0.803 62.936 62.100 0.056 0.000 1.139 303 T CB -0.168 68.741 68.868 0.069 0.000 0.890 303 T HN 0.522 nan 8.240 nan 0.000 0.471 304 H N 0.080 119.153 119.070 0.004 0.000 2.251 304 H HA -0.090 4.466 4.556 -0.000 0.000 0.294 304 H C 2.428 177.759 175.328 0.006 0.000 1.078 304 H CA 1.217 57.261 56.048 -0.007 0.000 1.246 304 H CB -0.431 29.311 29.762 -0.032 0.000 1.358 304 H HN 0.058 nan 8.280 nan 0.000 0.488 305 V N 1.379 121.383 119.914 0.150 0.000 2.453 305 V HA -0.241 3.879 4.120 -0.000 0.000 0.252 305 V C 2.080 178.222 176.094 0.079 0.000 1.068 305 V CA 1.428 63.785 62.300 0.094 0.000 1.070 305 V CB -0.529 31.341 31.823 0.079 0.000 0.664 305 V HN 0.263 nan 8.190 nan 0.000 0.461 306 L N 0.652 121.926 121.223 0.086 0.000 1.960 306 L HA -0.060 4.280 4.340 -0.000 0.000 0.209 306 L C 2.086 178.989 176.870 0.054 0.000 1.090 306 L CA 2.017 56.897 54.840 0.066 0.000 0.759 306 L CB -0.861 41.237 42.059 0.065 0.000 0.892 306 L HN 0.486 nan 8.230 nan 0.000 0.436 307 D N -1.241 119.194 120.400 0.058 0.000 2.325 307 D HA -0.077 4.563 4.640 -0.000 0.000 0.225 307 D C 1.678 177.996 176.300 0.030 0.000 1.096 307 D CA 0.206 54.230 54.000 0.040 0.000 0.844 307 D CB -0.027 40.796 40.800 0.038 0.000 0.925 307 D HN 0.123 nan 8.370 nan 0.000 0.513 308 R N -0.398 120.124 120.500 0.037 0.000 2.437 308 R HA 0.338 4.678 4.340 -0.000 0.000 0.257 308 R C 0.815 177.117 176.300 0.004 0.000 0.927 308 R CA -0.039 56.062 56.100 0.001 0.000 1.078 308 R CB 0.611 30.893 30.300 -0.031 0.000 1.161 308 R HN 0.201 nan 8.270 nan 0.000 0.529 309 G N -1.109 107.703 108.800 0.021 0.000 2.702 309 G HA2 0.404 4.364 3.960 -0.000 0.000 0.254 309 G HA3 0.404 4.364 3.960 -0.000 0.000 0.254 309 G C 0.752 175.659 174.900 0.012 0.000 1.380 309 G CA 0.089 45.200 45.100 0.018 0.000 1.042 309 G HN 0.134 nan 8.290 nan 0.000 0.557 310 A N -0.322 122.506 122.820 0.012 0.000 1.917 310 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 310 A C 2.555 180.144 177.584 0.009 0.000 1.182 310 A CA 3.039 55.081 52.037 0.009 0.000 0.633 310 A CB -1.012 17.994 19.000 0.009 0.000 0.819 310 A HN 1.105 nan 8.150 nan 0.000 0.448 311 S N -1.088 114.619 115.700 0.013 0.000 2.474 311 S HA 0.108 4.578 4.470 -0.000 0.000 0.235 311 S C 1.630 176.236 174.600 0.010 0.000 0.997 311 S CA 1.027 59.234 58.200 0.012 0.000 0.949 311 S CB -0.340 62.870 63.200 0.015 0.000 0.766 311 S HN 0.750 nan 8.310 nan 0.000 0.517 312 G N 0.139 108.945 108.800 0.011 0.000 2.747 312 G HA2 0.416 4.376 3.960 -0.000 0.000 0.202 312 G HA3 0.416 4.376 3.960 -0.000 0.000 0.202 312 G C -0.042 174.859 174.900 0.002 0.000 1.090 312 G CA -0.005 45.100 45.100 0.008 0.000 0.779 312 G HN 0.383 nan 8.290 nan 0.000 0.535 313 V N 1.645 121.559 119.914 0.000 0.000 2.443 313 V HA 0.396 4.516 4.120 -0.000 0.000 0.293 313 V C -1.038 175.054 176.094 -0.003 0.000 1.021 313 V CA -0.811 61.486 62.300 -0.004 0.000 0.848 313 V CB 1.965 33.782 31.823 -0.010 0.000 0.998 313 V HN 0.194 nan 8.190 nan 0.000 0.424 314 L N 5.046 126.267 121.223 -0.003 0.000 2.315 314 L HA 0.429 4.769 4.340 -0.000 0.000 0.283 314 L C 0.838 177.706 176.870 -0.004 0.000 1.089 314 L CA 0.839 55.677 54.840 -0.002 0.000 0.833 314 L CB 1.334 43.392 42.059 -0.002 0.000 1.170 314 L HN 0.761 nan 8.230 nan 0.000 0.442 315 S N 6.202 121.901 115.700 -0.003 0.000 2.558 315 S HA 0.125 4.595 4.470 -0.000 0.000 0.293 315 S C -1.496 173.102 174.600 -0.004 0.000 1.292 315 S CA -0.583 57.614 58.200 -0.004 0.000 1.063 315 S CB 0.595 63.793 63.200 -0.003 0.000 0.831 315 S HN 0.659 nan 8.310 nan 0.000 0.499 316 P HA -0.043 nan 4.420 nan 0.000 0.220 316 P C 1.344 178.642 177.300 -0.004 0.000 1.148 316 P CA 0.374 63.471 63.100 -0.005 0.000 0.803 316 P CB 0.083 31.779 31.700 -0.006 0.000 0.782 317 L N -0.961 120.260 121.223 -0.003 0.000 2.275 317 L HA 0.005 4.345 4.340 -0.000 0.000 0.215 317 L C 1.754 178.623 176.870 -0.002 0.000 1.119 317 L CA 1.707 56.545 54.840 -0.003 0.000 0.790 317 L CB -1.039 41.019 42.059 -0.002 0.000 0.919 317 L HN -0.192 nan 8.230 nan 0.000 0.443 318 S N -0.803 114.896 115.700 -0.002 0.000 2.607 318 S HA 0.050 4.520 4.470 -0.000 0.000 0.224 318 S C 1.597 176.196 174.600 -0.001 0.000 0.969 318 S CA 0.435 58.635 58.200 -0.001 0.000 0.927 318 S CB -0.157 63.042 63.200 -0.001 0.000 0.772 318 S HN 0.522 nan 8.310 nan 0.000 0.533 319 R N -0.610 119.889 120.500 -0.002 0.000 2.055 319 R HA 0.433 4.772 4.340 -0.000 0.000 0.190 319 R C -0.435 175.864 176.300 -0.002 0.000 1.443 319 R CA 0.227 56.325 56.100 -0.002 0.000 1.188 319 R CB -0.037 30.261 30.300 -0.002 0.000 1.068 319 R HN 0.102 nan 8.270 nan 0.000 0.475 320 L N 0.000 121.222 121.223 -0.002 0.000 2.949 320 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 320 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 320 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 320 L HN 0.000 nan 8.230 nan 0.000 0.502