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 2pvp_1_A DATA FIRST_RESID 0 DATA SEQUENCE HMEFCVLFGG ASFEHEISIV SAIALKGVLK DRIKYFIFLD ENHHFYLIEE DATA SEQUENCE SNMHSKYFAQ IKEKKLPPLI LTHNGLLKNS FLGAKIIELP LVINLVHGGD DATA SEQUENCE GEDGKLASLL EFYRIAFIGP RIEASVLSYN KYLTKLYAKD LGIKTLDYVL DATA SEQUENCE LNEKNRANAL DLMNFNFPFI VKPSNAGSSL GVNVVKEEKE LIYALDSAFE DATA SEQUENCE YSKEVLIEPF IQGVKEYNLA GCKIKKDFCF SYIEEPNKQE FLDFKQKYLD DATA SEQUENCE FSRNKAPKAS LSNALEEQLK ENFKKLYSDL FDGAIIRCDF FVIENEVYLN DATA SEQUENCE EINPIPGSLA NYLFDDFKTT LENLAQSLP 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.243 175.328 -0.141 0.000 0.993 0 H CA 0.000 56.001 56.048 -0.078 0.000 1.023 0 H CB 0.000 29.727 29.762 -0.059 0.000 1.292 1 M N 1.665 121.109 119.600 -0.259 0.000 2.242 1 M HA 0.291 4.758 4.480 -0.021 0.000 0.344 1 M C -0.225 175.703 176.300 -0.619 0.000 1.140 1 M CA 0.437 55.480 55.300 -0.430 0.000 1.160 1 M CB 0.860 33.175 32.600 -0.476 0.000 1.491 1 M HN 0.497 nan 8.290 nan 0.000 0.459 2 E N 2.290 122.115 120.200 -0.624 0.000 2.222 2 E HA 0.551 4.888 4.350 -0.021 0.000 0.267 2 E C -1.623 174.507 176.600 -0.784 0.000 0.963 2 E CA -0.558 55.489 56.400 -0.588 0.000 0.837 2 E CB 1.715 31.250 29.700 -0.275 0.000 1.183 2 E HN 0.485 nan 8.360 nan 0.000 0.403 3 F N -0.017 119.898 119.950 -0.059 0.000 2.588 3 F HA 0.426 4.940 4.527 -0.021 0.000 0.314 3 F C -0.365 175.399 175.800 -0.059 0.000 1.069 3 F CA -0.964 57.008 58.000 -0.047 0.000 0.931 3 F CB 1.327 40.294 39.000 -0.055 0.000 1.260 3 F HN 0.358 nan 8.300 nan 0.000 0.465 4 C N 1.464 120.882 119.300 0.198 0.000 2.391 4 C HA 0.759 5.207 4.460 -0.021 0.000 0.339 4 C C -0.133 174.904 174.990 0.077 0.000 1.205 4 C CA -0.945 58.150 59.018 0.129 0.000 1.937 4 C CB 1.291 29.154 27.740 0.204 0.000 2.341 4 C HN 0.527 nan 8.230 nan 0.000 0.516 5 V N 3.422 123.316 119.914 -0.034 0.000 2.384 5 V HA 0.425 4.533 4.120 -0.021 0.000 0.287 5 V C -0.356 175.920 176.094 0.302 0.000 1.020 5 V CA -0.242 62.082 62.300 0.040 0.000 0.850 5 V CB 1.290 33.018 31.823 -0.158 0.000 0.987 5 V HN 0.684 nan 8.190 nan 0.000 0.436 6 L N 8.121 129.522 121.223 0.296 0.000 2.296 6 L HA 0.856 5.184 4.340 -0.021 0.000 0.286 6 L C -0.791 176.294 176.870 0.359 0.000 1.023 6 L CA 0.095 55.133 54.840 0.330 0.000 0.812 6 L CB 0.992 43.165 42.059 0.191 0.000 1.223 6 L HN 0.592 nan 8.230 nan 0.000 0.421 7 F N 3.173 123.193 119.950 0.117 0.000 2.745 7 F HA 0.984 5.499 4.527 -0.021 0.000 0.316 7 F C 0.300 176.144 175.800 0.074 0.000 1.155 7 F CA -0.336 57.697 58.000 0.054 0.000 0.937 7 F CB 0.624 39.664 39.000 0.067 0.000 1.361 7 F HN 0.900 nan 8.300 nan 0.000 0.472 8 G N 0.156 108.912 108.800 -0.074 0.000 2.662 8 G HA2 0.497 4.445 3.960 -0.021 0.000 0.236 8 G HA3 0.497 4.445 3.960 -0.021 0.000 0.236 8 G C 0.431 175.277 174.900 -0.091 0.000 1.212 8 G CA 0.641 45.568 45.100 -0.288 0.000 0.968 8 G HN 3.196 nan 8.290 nan 0.000 0.576 9 G N -1.535 107.254 108.800 -0.020 0.000 2.662 9 G HA2 0.481 4.429 3.960 -0.021 0.000 0.686 9 G HA3 0.481 4.429 3.960 -0.021 0.000 0.686 9 G C 0.160 175.131 174.900 0.119 0.000 1.271 9 G CA 0.917 46.020 45.100 0.005 0.000 0.816 9 G HN 2.500 nan 8.290 nan 0.000 0.608 10 A N 0.433 123.286 122.820 0.056 0.000 3.004 10 A HA 0.757 5.064 4.320 -0.021 0.000 0.286 10 A C 0.729 178.270 177.584 -0.072 0.000 1.632 10 A CA 1.126 53.147 52.037 -0.027 0.000 1.339 10 A CB -0.225 18.749 19.000 -0.044 0.000 1.136 10 A HN 2.198 nan 8.150 nan 0.000 0.577 11 S N 0.257 115.929 115.700 -0.047 0.000 2.564 11 S HA 0.608 5.066 4.470 -0.021 0.000 0.274 11 S C 0.192 174.780 174.600 -0.021 0.000 1.124 11 S CA -0.531 57.655 58.200 -0.023 0.000 0.869 11 S CB 0.599 63.875 63.200 0.126 0.000 1.105 11 S HN 0.406 nan 8.310 nan 0.000 0.472 12 F N 1.338 121.409 119.950 0.201 0.000 2.502 12 F HA 0.156 4.670 4.527 -0.021 0.000 0.298 12 F C 1.832 177.753 175.800 0.202 0.000 1.111 12 F CA 0.617 58.746 58.000 0.215 0.000 1.445 12 F CB 0.231 39.398 39.000 0.278 0.000 1.081 12 F HN 0.602 nan 8.300 nan 0.000 0.558 13 E N -1.329 119.079 120.200 0.347 0.000 2.423 13 E HA -0.027 4.310 4.350 -0.021 0.000 0.198 13 E C 1.011 177.782 176.600 0.285 0.000 1.038 13 E CA -0.131 56.442 56.400 0.289 0.000 1.011 13 E CB -0.107 29.757 29.700 0.273 0.000 1.118 13 E HN 0.444 nan 8.360 nan 0.000 0.451 14 H N 1.263 120.442 119.070 0.181 0.000 2.319 14 H HA -0.153 4.390 4.556 -0.021 0.000 0.299 14 H C 1.963 177.403 175.328 0.187 0.000 1.092 14 H CA 1.867 58.012 56.048 0.160 0.000 1.302 14 H CB 0.454 30.289 29.762 0.121 0.000 1.373 14 H HN -0.014 nan 8.280 nan 0.000 0.497 15 E N 0.294 120.651 120.200 0.262 0.000 2.077 15 E HA -0.105 4.232 4.350 -0.021 0.000 0.193 15 E C 2.196 178.866 176.600 0.115 0.000 0.989 15 E CA 1.191 57.700 56.400 0.181 0.000 0.800 15 E CB -0.290 29.532 29.700 0.203 0.000 0.746 15 E HN 0.581 nan 8.360 nan 0.000 0.452 16 I N -0.053 120.609 120.570 0.153 0.000 2.361 16 I HA -0.224 3.934 4.170 -0.021 0.000 0.251 16 I C 2.439 178.698 176.117 0.236 0.000 1.133 16 I CA 1.066 62.460 61.300 0.156 0.000 1.413 16 I CB -0.434 37.642 38.000 0.126 0.000 1.073 16 I HN 0.012 nan 8.210 nan 0.000 0.424 17 S N 0.518 116.378 115.700 0.267 0.000 2.368 17 S HA -0.120 4.337 4.470 -0.021 0.000 0.224 17 S C 2.138 176.819 174.600 0.135 0.000 1.029 17 S CA 1.223 59.543 58.200 0.199 0.000 0.988 17 S CB -0.333 62.913 63.200 0.077 0.000 0.838 17 S HN 0.366 nan 8.310 nan 0.000 0.462 18 I N 1.036 121.646 120.570 0.067 0.000 2.163 18 I HA -0.162 3.995 4.170 -0.021 0.000 0.243 18 I C 2.289 178.318 176.117 -0.147 0.000 1.085 18 I CA 1.091 62.345 61.300 -0.076 0.000 1.347 18 I CB -0.560 37.277 38.000 -0.272 0.000 1.044 18 I HN 0.185 nan 8.210 nan 0.000 0.408 19 V N 0.274 120.168 119.914 -0.034 0.000 2.332 19 V HA -0.296 3.811 4.120 -0.021 0.000 0.248 19 V C 2.561 178.662 176.094 0.012 0.000 1.055 19 V CA 2.258 64.555 62.300 -0.006 0.000 1.038 19 V CB -0.600 31.243 31.823 0.033 0.000 0.651 19 V HN 0.394 nan 8.190 nan 0.000 0.450 20 S N 0.100 115.847 115.700 0.078 0.000 2.383 20 S HA -0.204 4.254 4.470 -0.021 0.000 0.229 20 S C 2.138 176.750 174.600 0.020 0.000 1.030 20 S CA 1.522 59.788 58.200 0.110 0.000 1.002 20 S CB -0.447 62.914 63.200 0.268 0.000 0.829 20 S HN 0.680 nan 8.310 nan 0.000 0.467 21 A N 0.890 123.655 122.820 -0.093 0.000 1.970 21 A HA 0.113 4.420 4.320 -0.021 0.000 0.216 21 A C 2.018 179.533 177.584 -0.114 0.000 1.170 21 A CA 0.715 52.638 52.037 -0.189 0.000 0.645 21 A CB -0.514 18.038 19.000 -0.746 0.000 0.816 21 A HN 0.476 nan 8.150 nan 0.000 0.447 22 I N -0.185 120.290 120.570 -0.158 0.000 2.252 22 I HA -0.257 3.901 4.170 -0.021 0.000 0.245 22 I C 2.956 179.072 176.117 -0.003 0.000 1.102 22 I CA 0.999 62.248 61.300 -0.085 0.000 1.385 22 I CB -0.279 37.681 38.000 -0.066 0.000 1.064 22 I HN 0.345 nan 8.210 nan 0.000 0.414 23 A N 0.870 123.695 122.820 0.008 0.000 1.902 23 A HA -0.153 4.154 4.320 -0.021 0.000 0.217 23 A C 2.287 179.902 177.584 0.050 0.000 1.181 23 A CA 1.432 53.487 52.037 0.029 0.000 0.623 23 A CB -0.776 18.241 19.000 0.029 0.000 0.818 23 A HN 0.385 nan 8.150 nan 0.000 0.443 24 L N -0.650 120.611 121.223 0.064 0.000 2.240 24 L HA -0.130 4.198 4.340 -0.021 0.000 0.211 24 L C 2.578 179.541 176.870 0.155 0.000 1.106 24 L CA 1.500 56.397 54.840 0.095 0.000 0.793 24 L CB -0.533 41.576 42.059 0.084 0.000 0.927 24 L HN 0.562 nan 8.230 nan 0.000 0.446 25 K N 0.991 121.523 120.400 0.219 0.000 2.020 25 K HA -0.204 4.104 4.320 -0.021 0.000 0.212 25 K C 2.000 178.703 176.600 0.172 0.000 1.050 25 K CA 1.894 58.359 56.287 0.297 0.000 0.929 25 K CB -0.424 32.193 32.500 0.195 0.000 0.714 25 K HN 0.274 nan 8.250 nan 0.000 0.443 26 G N 0.919 109.785 108.800 0.109 0.000 2.469 26 G HA2 -0.261 3.686 3.960 -0.021 0.000 0.219 26 G HA3 -0.261 3.686 3.960 -0.021 0.000 0.219 26 G C 1.582 176.541 174.900 0.099 0.000 1.150 26 G CA 1.622 46.774 45.100 0.085 0.000 0.763 26 G HN 0.354 nan 8.290 nan 0.000 0.561 27 V N -0.905 119.076 119.914 0.111 0.000 2.302 27 V HA 0.112 4.220 4.120 -0.021 0.000 0.243 27 V C 2.730 178.916 176.094 0.154 0.000 1.036 27 V CA 1.421 63.801 62.300 0.132 0.000 1.020 27 V CB -0.693 31.215 31.823 0.141 0.000 0.657 27 V HN 0.284 nan 8.190 nan 0.000 0.453 28 L N -0.449 120.872 121.223 0.163 0.000 2.307 28 L HA 0.179 4.506 4.340 -0.021 0.000 0.211 28 L C 1.643 178.609 176.870 0.159 0.000 1.099 28 L CA 0.679 55.616 54.840 0.162 0.000 0.816 28 L CB -0.624 41.520 42.059 0.141 0.000 0.952 28 L HN 0.401 nan 8.230 nan 0.000 0.455 29 K N -0.519 119.981 120.400 0.166 0.000 1.941 29 K HA -0.325 3.983 4.320 -0.021 0.000 0.187 29 K C 0.286 176.985 176.600 0.165 0.000 1.490 29 K CA 1.559 57.940 56.287 0.157 0.000 0.446 29 K CB -1.238 31.332 32.500 0.116 0.000 0.688 29 K HN 0.112 nan 8.250 nan 0.000 0.803 30 D N 1.066 121.539 120.400 0.123 0.000 2.491 30 D HA 0.132 4.759 4.640 -0.021 0.000 0.228 30 D C 0.996 177.334 176.300 0.062 0.000 1.183 30 D CA 0.054 54.114 54.000 0.099 0.000 0.827 30 D CB 0.258 41.104 40.800 0.076 0.000 0.989 30 D HN 0.198 nan 8.370 nan 0.000 0.494 31 R N -0.068 120.486 120.500 0.090 0.000 2.120 31 R HA 0.053 4.381 4.340 -0.021 0.000 0.234 31 R C 0.972 177.322 176.300 0.083 0.000 1.123 31 R CA 0.538 56.689 56.100 0.085 0.000 0.975 31 R CB -0.417 30.019 30.300 0.227 0.000 0.866 31 R HN 0.234 nan 8.270 nan 0.000 0.446 32 I N 2.210 122.840 120.570 0.101 0.000 2.349 32 I HA -0.029 4.128 4.170 -0.021 0.000 0.302 32 I C 1.443 177.508 176.117 -0.087 0.000 1.180 32 I CA -0.052 61.228 61.300 -0.032 0.000 1.405 32 I CB 0.612 38.486 38.000 -0.210 0.000 1.474 32 I HN 0.058 nan 8.210 nan 0.000 0.632 33 K N 5.904 126.218 120.400 -0.144 0.000 2.148 33 K HA -0.042 4.266 4.320 -0.021 0.000 0.204 33 K C -0.460 175.909 176.600 -0.385 0.000 1.050 33 K CA 1.522 57.621 56.287 -0.312 0.000 0.942 33 K CB 0.177 32.393 32.500 -0.472 0.000 0.724 33 K HN 0.458 nan 8.250 nan 0.000 0.446 34 Y N -1.241 119.058 120.300 -0.000 0.000 2.504 34 Y HA 0.379 4.916 4.550 -0.021 0.000 0.344 34 Y C -1.173 174.717 175.900 -0.017 0.000 1.023 34 Y CA -1.441 56.706 58.100 0.079 0.000 1.020 34 Y CB 1.608 40.124 38.460 0.093 0.000 1.282 34 Y HN -0.275 nan 8.280 nan 0.000 0.454 35 F N 3.820 124.015 119.950 0.409 0.000 2.375 35 F HA 0.523 5.038 4.527 -0.021 0.000 0.361 35 F C -0.416 175.709 175.800 0.541 0.000 1.117 35 F CA -0.673 57.590 58.000 0.438 0.000 1.037 35 F CB 0.922 40.141 39.000 0.366 0.000 1.192 35 F HN 0.199 nan 8.300 nan 0.000 0.452 36 I N 4.725 125.695 120.570 0.666 0.000 2.330 36 I HA 0.244 4.401 4.170 -0.021 0.000 0.289 36 I C -0.679 175.645 176.117 0.344 0.000 1.001 36 I CA -0.587 61.005 61.300 0.487 0.000 1.193 36 I CB 1.063 39.264 38.000 0.335 0.000 1.345 36 I HN 0.475 nan 8.210 nan 0.000 0.461 37 F N 7.658 127.636 119.950 0.047 0.000 2.408 37 F HA 0.560 5.074 4.527 -0.021 0.000 0.344 37 F C -0.803 174.942 175.800 -0.092 0.000 1.112 37 F CA -0.916 56.870 58.000 -0.356 0.000 1.096 37 F CB 1.147 40.108 39.000 -0.066 0.000 1.129 37 F HN 0.319 nan 8.300 nan 0.000 0.486 38 L N 7.339 128.047 121.223 -0.858 0.000 2.319 38 L HA 0.361 4.689 4.340 -0.021 0.000 0.281 38 L C -0.735 175.511 176.870 -1.039 0.000 1.005 38 L CA -0.451 53.863 54.840 -0.877 0.000 0.828 38 L CB 0.711 42.331 42.059 -0.731 0.000 1.227 38 L HN 0.710 nan 8.230 nan 0.000 0.415 39 D N 2.296 122.239 120.400 -0.762 0.000 2.451 39 D HA 0.114 4.741 4.640 -0.021 0.000 0.259 39 D C 0.561 176.730 176.300 -0.219 0.000 1.201 39 D CA -0.262 53.469 54.000 -0.449 0.000 1.028 39 D CB 0.698 41.434 40.800 -0.106 0.000 1.095 39 D HN 0.529 nan 8.370 nan 0.000 0.539 40 E N -0.720 119.364 120.200 -0.194 0.000 2.267 40 E HA -0.116 4.221 4.350 -0.021 0.000 0.197 40 E C 0.830 177.270 176.600 -0.266 0.000 0.998 40 E CA 0.982 57.258 56.400 -0.206 0.000 0.830 40 E CB -0.240 29.321 29.700 -0.231 0.000 0.751 40 E HN 0.347 nan 8.360 nan 0.000 0.491 41 N N -0.017 118.539 118.700 -0.239 0.000 2.336 41 N HA 0.014 4.741 4.740 -0.021 0.000 0.189 41 N C -0.637 174.556 175.510 -0.529 0.000 1.113 41 N CA 0.267 53.102 53.050 -0.358 0.000 0.858 41 N CB 0.075 38.435 38.487 -0.212 0.000 0.970 41 N HN 0.346 nan 8.380 nan 0.000 0.471 42 H N -1.282 117.473 119.070 -0.525 0.000 2.941 42 H HA -0.157 4.387 4.556 -0.021 0.000 0.279 42 H C -0.745 174.189 175.328 -0.657 0.000 1.247 42 H CA 0.088 55.797 56.048 -0.564 0.000 1.129 42 H CB -1.896 27.633 29.762 -0.388 0.000 1.313 42 H HN 0.482 nan 8.280 nan 0.000 0.384 43 H N -0.387 118.513 119.070 -0.283 0.000 2.467 43 H HA 0.335 4.879 4.556 -0.021 0.000 0.331 43 H C -0.152 174.746 175.328 -0.717 0.000 1.120 43 H CA -0.624 55.169 56.048 -0.426 0.000 1.270 43 H CB 0.749 30.251 29.762 -0.432 0.000 1.466 43 H HN 0.041 nan 8.280 nan 0.000 0.504 44 F N 2.438 122.165 119.950 -0.371 0.000 2.410 44 F HA 0.288 4.802 4.527 -0.021 0.000 0.349 44 F C -0.541 175.003 175.800 -0.427 0.000 1.117 44 F CA -0.434 57.383 58.000 -0.304 0.000 1.104 44 F CB 0.499 39.388 39.000 -0.185 0.000 1.122 44 F HN 0.452 nan 8.300 nan 0.000 0.483 45 Y N 2.905 123.342 120.300 0.228 0.000 2.499 45 Y HA 0.574 5.112 4.550 -0.021 0.000 0.347 45 Y C -0.781 175.283 175.900 0.272 0.000 0.987 45 Y CA -1.267 56.978 58.100 0.242 0.000 1.044 45 Y CB 1.474 40.115 38.460 0.301 0.000 1.245 45 Y HN 0.327 nan 8.280 nan 0.000 0.461 46 L N 3.487 124.931 121.223 0.368 0.000 2.307 46 L HA 0.567 4.895 4.340 -0.021 0.000 0.282 46 L C -1.094 175.975 176.870 0.332 0.000 1.051 46 L CA -0.392 54.637 54.840 0.316 0.000 0.804 46 L CB 0.757 42.925 42.059 0.183 0.000 1.197 46 L HN 0.485 nan 8.230 nan 0.000 0.431 47 I N 3.711 124.506 120.570 0.374 0.000 2.465 47 I HA 0.311 4.469 4.170 -0.021 0.000 0.291 47 I C -0.182 176.036 176.117 0.167 0.000 1.014 47 I CA -0.648 60.808 61.300 0.260 0.000 1.093 47 I CB 1.616 39.830 38.000 0.357 0.000 1.267 47 I HN 0.420 nan 8.210 nan 0.000 0.431 48 E N 4.347 124.551 120.200 0.006 0.000 2.415 48 E HA -0.064 4.274 4.350 -0.021 0.000 0.263 48 E C 1.078 177.606 176.600 -0.120 0.000 0.995 48 E CA 0.137 56.522 56.400 -0.024 0.000 0.915 48 E CB 0.735 30.382 29.700 -0.088 0.000 0.951 48 E HN 0.644 nan 8.360 nan 0.000 0.449 49 E N 2.137 122.313 120.200 -0.040 0.000 2.171 49 E HA -0.260 4.078 4.350 -0.021 0.000 0.197 49 E C 1.332 177.803 176.600 -0.215 0.000 0.997 49 E CA 2.057 58.344 56.400 -0.189 0.000 0.810 49 E CB -0.348 29.387 29.700 0.058 0.000 0.738 49 E HN 0.356 nan 8.360 nan 0.000 0.467 50 S N -0.307 115.316 115.700 -0.128 0.000 2.474 50 S HA -0.033 4.425 4.470 -0.021 0.000 0.235 50 S C 1.348 175.866 174.600 -0.138 0.000 0.997 50 S CA 0.731 58.878 58.200 -0.088 0.000 0.949 50 S CB -0.294 62.877 63.200 -0.049 0.000 0.766 50 S HN 0.257 nan 8.310 nan 0.000 0.517 51 N N 0.800 119.269 118.700 -0.386 0.000 2.280 51 N HA 0.219 4.947 4.740 -0.021 0.000 0.192 51 N C -0.274 174.761 175.510 -0.792 0.000 1.109 51 N CA 0.153 52.692 53.050 -0.852 0.000 0.855 51 N CB 0.055 37.602 38.487 -1.567 0.000 0.974 51 N HN 0.391 nan 8.380 nan 0.000 0.482 52 M N 2.263 121.623 119.600 -0.399 0.000 3.042 52 M HA 0.065 4.533 4.480 -0.021 0.000 0.283 52 M C -0.577 175.712 176.300 -0.019 0.000 1.473 52 M CA 0.358 55.530 55.300 -0.213 0.000 1.583 52 M CB -1.674 30.618 32.600 -0.513 0.000 1.221 52 M HN 0.268 nan 8.290 nan 0.000 0.518 53 H N -2.700 116.464 119.070 0.156 0.000 3.060 53 H HA 0.392 4.936 4.556 -0.021 0.000 0.330 53 H C 0.408 175.893 175.328 0.262 0.000 1.305 53 H CA -0.704 55.428 56.048 0.139 0.000 1.209 53 H CB -0.048 29.746 29.762 0.054 0.000 1.913 53 H HN 0.157 nan 8.280 nan 0.000 0.534 54 S N 0.832 116.723 115.700 0.319 0.000 2.389 54 S HA -0.283 4.174 4.470 -0.021 0.000 0.231 54 S C 1.422 176.181 174.600 0.265 0.000 1.052 54 S CA 1.957 60.307 58.200 0.251 0.000 1.053 54 S CB -0.352 62.947 63.200 0.164 0.000 0.886 54 S HN 0.686 nan 8.310 nan 0.000 0.456 55 K N 0.156 120.762 120.400 0.342 0.000 2.057 55 K HA -0.132 4.176 4.320 -0.021 0.000 0.207 55 K C 2.073 178.785 176.600 0.186 0.000 1.049 55 K CA 1.556 58.006 56.287 0.270 0.000 0.931 55 K CB -0.390 32.294 32.500 0.306 0.000 0.714 55 K HN 0.437 nan 8.250 nan 0.000 0.440 56 Y N 0.528 120.806 120.300 -0.036 0.000 2.242 56 Y HA -0.130 4.408 4.550 -0.021 0.000 0.291 56 Y C 1.673 177.369 175.900 -0.340 0.000 1.137 56 Y CA 1.297 59.218 58.100 -0.298 0.000 1.181 56 Y CB -0.059 37.995 38.460 -0.677 0.000 0.989 56 Y HN -0.098 nan 8.280 nan 0.000 0.527 57 F N -0.656 119.258 119.950 -0.060 0.000 2.512 57 F HA 0.065 4.580 4.527 -0.020 0.000 0.296 57 F C 2.417 178.163 175.800 -0.089 0.000 1.110 57 F CA 0.674 58.602 58.000 -0.119 0.000 1.446 57 F CB -0.524 38.449 39.000 -0.045 0.000 1.092 57 F HN 0.111 nan 8.300 nan 0.000 0.554 58 A N -0.612 122.270 122.820 0.103 0.000 2.019 58 A HA -0.216 4.091 4.320 -0.021 0.000 0.219 58 A C 1.828 179.402 177.584 -0.017 0.000 1.164 58 A CA 1.573 53.647 52.037 0.061 0.000 0.644 58 A CB -0.443 18.597 19.000 0.067 0.000 0.805 58 A HN 0.398 nan 8.150 nan 0.000 0.449 59 Q N -1.199 118.530 119.800 -0.118 0.000 2.194 59 Q HA 0.347 4.674 4.340 -0.021 0.000 0.214 59 Q C 1.356 177.192 176.000 -0.274 0.000 0.838 59 Q CA -0.317 55.385 55.803 -0.168 0.000 0.972 59 Q CB 0.438 29.075 28.738 -0.169 0.000 1.131 59 Q HN 0.560 nan 8.270 nan 0.000 0.498 60 I N 0.796 121.166 120.570 -0.333 0.000 2.248 60 I HA -0.318 3.839 4.170 -0.021 0.000 0.248 60 I C 1.533 177.487 176.117 -0.271 0.000 1.107 60 I CA 1.660 62.683 61.300 -0.462 0.000 1.373 60 I CB 0.000 37.743 38.000 -0.428 0.000 1.055 60 I HN 0.214 nan 8.210 nan 0.000 0.418 61 K N 0.620 120.939 120.400 -0.134 0.000 2.555 61 K HA -0.145 4.162 4.320 -0.021 0.000 0.193 61 K C 1.553 178.100 176.600 -0.088 0.000 1.032 61 K CA 0.908 57.151 56.287 -0.074 0.000 1.004 61 K CB 0.111 32.599 32.500 -0.019 0.000 0.804 61 K HN 0.594 nan 8.250 nan 0.000 0.496 62 E N -1.022 119.100 120.200 -0.129 0.000 2.514 62 E HA 0.000 4.338 4.350 -0.021 0.000 0.215 62 E C 0.579 177.106 176.600 -0.122 0.000 0.946 62 E CA -0.221 56.116 56.400 -0.104 0.000 1.038 62 E CB 0.285 29.932 29.700 -0.089 0.000 1.069 62 E HN 0.033 nan 8.360 nan 0.000 0.503 63 K N 1.960 122.246 120.400 -0.190 0.000 2.555 63 K HA -0.032 4.276 4.320 -0.021 0.000 0.193 63 K C 0.289 176.829 176.600 -0.100 0.000 1.032 63 K CA 0.239 56.419 56.287 -0.177 0.000 1.004 63 K CB -0.274 32.043 32.500 -0.305 0.000 0.804 63 K HN 0.095 nan 8.250 nan 0.000 0.496 64 K N 1.598 121.944 120.400 -0.091 0.000 4.430 64 K HA -0.181 4.127 4.320 -0.021 0.000 0.283 64 K C -0.810 175.789 176.600 -0.001 0.000 0.845 64 K CA 0.062 56.326 56.287 -0.039 0.000 0.819 64 K CB -1.226 31.264 32.500 -0.017 0.000 1.735 64 K HN 0.167 nan 8.250 nan 0.000 0.429 65 L N 2.809 124.027 121.223 -0.008 0.000 2.439 65 L HA 0.466 4.794 4.340 -0.021 0.000 0.259 65 L C -1.730 175.303 176.870 0.270 0.000 1.129 65 L CA -2.184 52.721 54.840 0.108 0.000 0.803 65 L CB 0.651 42.755 42.059 0.075 0.000 1.161 65 L HN 0.312 nan 8.230 nan 0.000 0.462 66 P HA 0.284 nan 4.420 nan 0.000 0.291 66 P C -2.587 174.801 177.300 0.147 0.000 1.340 66 P CA -1.814 61.392 63.100 0.176 0.000 0.799 66 P CB 0.371 32.135 31.700 0.106 0.000 0.917 67 P HA 0.094 nan 4.420 nan 0.000 0.267 67 P C -0.452 176.761 177.300 -0.146 0.000 1.205 67 P CA 0.186 63.099 63.100 -0.312 0.000 0.765 67 P CB 0.290 31.770 31.700 -0.367 0.000 0.828 68 L N 4.159 125.306 121.223 -0.127 0.000 2.352 68 L HA 0.465 4.792 4.340 -0.021 0.000 0.269 68 L C 0.387 177.233 176.870 -0.040 0.000 1.034 68 L CA -0.489 54.312 54.840 -0.065 0.000 0.806 68 L CB 0.485 42.510 42.059 -0.057 0.000 1.244 68 L HN 0.299 nan 8.230 nan 0.000 0.447 69 I N 2.045 122.560 120.570 -0.092 0.000 2.378 69 I HA 0.279 4.437 4.170 -0.021 0.000 0.291 69 I C -0.433 175.514 176.117 -0.283 0.000 0.992 69 I CA -0.838 60.393 61.300 -0.115 0.000 1.154 69 I CB 1.705 39.654 38.000 -0.085 0.000 1.315 69 I HN 0.276 nan 8.210 nan 0.000 0.448 70 L N 6.048 127.007 121.223 -0.439 0.000 2.455 70 L HA 0.355 4.682 4.340 -0.021 0.000 0.272 70 L C 0.285 176.684 176.870 -0.785 0.000 1.174 70 L CA 1.254 55.700 54.840 -0.657 0.000 0.869 70 L CB 0.799 42.386 42.059 -0.786 0.000 1.130 70 L HN 0.763 nan 8.230 nan 0.000 0.474 71 T N 2.521 116.549 114.554 -0.877 0.000 2.681 71 T HA 0.355 4.692 4.350 -0.021 0.000 0.296 71 T C -0.893 173.299 174.700 -0.846 0.000 1.157 71 T CA -0.724 60.736 62.100 -1.068 0.000 1.025 71 T CB 0.470 69.094 68.868 -0.407 0.000 1.441 71 T HN 0.559 nan 8.240 nan 0.000 0.504 72 H N 2.728 121.613 119.070 -0.307 0.000 3.192 72 H HA 0.033 4.576 4.556 -0.021 0.000 0.295 72 H C 1.171 176.452 175.328 -0.078 0.000 0.943 72 H CA 1.218 57.248 56.048 -0.029 0.000 1.416 72 H CB -0.128 29.635 29.762 0.001 0.000 1.434 72 H HN 0.680 nan 8.280 nan 0.000 0.565 73 N N 0.934 119.666 118.700 0.054 0.000 2.936 73 N HA -0.218 4.510 4.740 -0.021 0.000 0.236 73 N C 0.801 176.290 175.510 -0.036 0.000 0.930 73 N CA 0.904 53.964 53.050 0.017 0.000 0.966 73 N CB -0.513 37.985 38.487 0.019 0.000 1.090 73 N HN 0.881 nan 8.380 nan 0.000 0.592 74 G N -0.371 108.360 108.800 -0.115 0.000 2.491 74 G HA2 0.348 4.295 3.960 -0.021 0.000 0.183 74 G HA3 0.348 4.295 3.960 -0.021 0.000 0.183 74 G C -1.825 172.919 174.900 -0.258 0.000 1.221 74 G CA -0.543 44.460 45.100 -0.161 0.000 0.996 74 G HN 0.069 nan 8.290 nan 0.000 0.474 75 L N 0.946 122.026 121.223 -0.239 0.000 2.329 75 L HA 0.629 4.956 4.340 -0.021 0.000 0.279 75 L C -0.488 176.269 176.870 -0.188 0.000 1.014 75 L CA -1.014 53.671 54.840 -0.258 0.000 0.814 75 L CB 1.908 43.816 42.059 -0.252 0.000 1.257 75 L HN 0.416 nan 8.230 nan 0.000 0.424 76 L N 4.155 125.271 121.223 -0.178 0.000 2.260 76 L HA 0.407 4.734 4.340 -0.021 0.000 0.289 76 L C -0.300 176.512 176.870 -0.096 0.000 1.057 76 L CA 0.159 54.923 54.840 -0.126 0.000 0.811 76 L CB 0.855 42.841 42.059 -0.123 0.000 1.184 76 L HN 0.638 nan 8.230 nan 0.000 0.429 77 K N 3.750 124.104 120.400 -0.078 0.000 2.208 77 K HA 0.396 4.704 4.320 -0.021 0.000 0.247 77 K C -0.431 176.139 176.600 -0.050 0.000 0.953 77 K CA -0.738 55.517 56.287 -0.054 0.000 0.837 77 K CB 1.474 33.949 32.500 -0.041 0.000 1.131 77 K HN 0.551 nan 8.250 nan 0.000 0.431 78 N N 0.624 119.303 118.700 -0.035 0.000 2.456 78 N HA 0.321 5.048 4.740 -0.021 0.000 0.296 78 N C -1.183 174.308 175.510 -0.031 0.000 1.102 78 N CA -0.126 52.902 53.050 -0.038 0.000 0.924 78 N CB 1.690 40.163 38.487 -0.023 0.000 1.186 78 N HN 0.742 nan 8.380 nan 0.000 0.492 79 S N 0.556 116.216 115.700 -0.068 0.000 2.851 79 S HA 0.391 4.848 4.470 -0.021 0.000 0.317 79 S C 0.952 175.517 174.600 -0.058 0.000 1.144 79 S CA -0.685 57.472 58.200 -0.071 0.000 0.862 79 S CB 0.152 63.223 63.200 -0.215 0.000 1.259 79 S HN 0.425 nan 8.310 nan 0.000 0.564 80 F N -0.589 119.363 119.950 0.003 0.000 2.407 80 F HA 0.363 4.878 4.527 -0.021 0.000 0.299 80 F C 1.444 177.245 175.800 0.001 0.000 1.097 80 F CA 0.406 58.408 58.000 0.003 0.000 1.422 80 F CB -0.333 38.669 39.000 0.004 0.000 1.067 80 F HN 0.374 nan 8.300 nan 0.000 0.539 81 L N 0.464 121.207 121.223 -0.800 0.000 2.611 81 L HA 0.424 4.751 4.340 -0.021 0.000 0.229 81 L C 1.227 177.943 176.870 -0.256 0.000 1.137 81 L CA 0.565 55.083 54.840 -0.536 0.000 0.901 81 L CB -0.490 41.122 42.059 -0.745 0.000 1.098 81 L HN 0.573 nan 8.230 nan 0.000 0.456 82 G N -0.253 108.434 108.800 -0.188 0.000 2.542 82 G HA2 -0.248 3.699 3.960 -0.021 0.000 0.235 82 G HA3 -0.248 3.699 3.960 -0.021 0.000 0.235 82 G C 0.045 174.877 174.900 -0.113 0.000 1.286 82 G CA -0.422 44.613 45.100 -0.109 0.000 0.904 82 G HN 0.561 nan 8.290 nan 0.000 0.577 83 A N 0.442 123.212 122.820 -0.082 0.000 2.553 83 A HA 0.449 4.756 4.320 -0.021 0.000 0.258 83 A C 0.711 178.242 177.584 -0.088 0.000 1.069 83 A CA 1.872 53.864 52.037 -0.075 0.000 0.767 83 A CB -0.155 18.809 19.000 -0.059 0.000 0.997 83 A HN 1.216 nan 8.150 nan 0.000 0.512 84 K N 3.434 123.783 120.400 -0.085 0.000 2.358 84 K HA 0.539 4.846 4.320 -0.021 0.000 0.260 84 K C -1.436 175.122 176.600 -0.070 0.000 0.956 84 K CA -0.697 55.543 56.287 -0.079 0.000 0.834 84 K CB 0.839 33.290 32.500 -0.082 0.000 1.102 84 K HN 0.490 nan 8.250 nan 0.000 0.431 85 I N 5.404 125.937 120.570 -0.063 0.000 2.342 85 I HA 0.217 4.375 4.170 -0.021 0.000 0.291 85 I C -0.233 175.850 176.117 -0.057 0.000 1.010 85 I CA -0.341 60.919 61.300 -0.067 0.000 1.308 85 I CB 1.075 39.041 38.000 -0.057 0.000 1.400 85 I HN 0.547 nan 8.210 nan 0.000 0.488 86 I N 6.840 127.358 120.570 -0.086 0.000 2.287 86 I HA 0.196 4.353 4.170 -0.021 0.000 0.290 86 I C 0.492 176.563 176.117 -0.078 0.000 1.069 86 I CA -0.373 60.873 61.300 -0.090 0.000 1.237 86 I CB 0.279 38.162 38.000 -0.195 0.000 1.418 86 I HN 0.536 nan 8.210 nan 0.000 0.481 87 E N 6.774 126.974 120.200 0.001 0.000 2.344 87 E HA 0.269 4.607 4.350 -0.021 0.000 0.270 87 E C -0.962 175.695 176.600 0.096 0.000 1.021 87 E CA -0.406 56.010 56.400 0.026 0.000 0.887 87 E CB 0.783 30.504 29.700 0.036 0.000 0.997 87 E HN 0.497 nan 8.360 nan 0.000 0.429 88 L N 7.135 128.399 121.223 0.068 0.000 2.289 88 L HA 0.442 4.769 4.340 -0.021 0.000 0.285 88 L C -1.809 175.134 176.870 0.122 0.000 1.049 88 L CA -2.045 52.876 54.840 0.135 0.000 0.804 88 L CB 1.005 43.105 42.059 0.068 0.000 1.195 88 L HN 0.534 nan 8.230 nan 0.000 0.428 89 P HA 0.071 nan 4.420 nan 0.000 0.276 89 P C -0.448 176.896 177.300 0.074 0.000 1.261 89 P CA -0.811 62.316 63.100 0.045 0.000 0.800 89 P CB 0.743 32.423 31.700 -0.032 0.000 1.066 90 L N 1.248 122.498 121.223 0.045 0.000 2.884 90 L HA -0.115 4.212 4.340 -0.021 0.000 0.294 90 L C 0.043 177.043 176.870 0.217 0.000 1.164 90 L CA 0.466 55.380 54.840 0.123 0.000 0.918 90 L CB -0.996 41.130 42.059 0.111 0.000 1.281 90 L HN 0.215 nan 8.230 nan 0.000 0.478 91 V N 6.440 126.489 119.914 0.225 0.000 2.509 91 V HA 0.471 4.578 4.120 -0.021 0.000 0.284 91 V C 0.404 176.643 176.094 0.240 0.000 1.047 91 V CA -0.678 61.756 62.300 0.223 0.000 0.952 91 V CB 1.192 33.118 31.823 0.171 0.000 0.988 91 V HN 0.600 nan 8.190 nan 0.000 0.469 92 I N 5.563 126.240 120.570 0.179 0.000 2.301 92 I HA 0.295 4.452 4.170 -0.021 0.000 0.292 92 I C 0.294 176.491 176.117 0.133 0.000 1.046 92 I CA -0.199 61.176 61.300 0.124 0.000 1.282 92 I CB 0.843 38.850 38.000 0.012 0.000 1.409 92 I HN 0.716 nan 8.210 nan 0.000 0.484 93 N N 7.764 126.558 118.700 0.156 0.000 2.405 93 N HA 0.176 4.903 4.740 -0.021 0.000 0.260 93 N C -0.080 175.466 175.510 0.059 0.000 1.152 93 N CA 0.246 53.356 53.050 0.101 0.000 0.948 93 N CB 0.716 39.260 38.487 0.096 0.000 1.111 93 N HN 0.602 nan 8.380 nan 0.000 0.485 94 L N 3.084 124.319 121.223 0.019 0.000 3.014 94 L HA 0.267 4.594 4.340 -0.021 0.000 0.263 94 L C -0.294 176.397 176.870 -0.298 0.000 1.207 94 L CA -0.240 54.534 54.840 -0.110 0.000 1.017 94 L CB 0.704 42.758 42.059 -0.009 0.000 1.360 94 L HN 0.239 nan 8.230 nan 0.000 0.560 95 V N 1.214 121.034 119.914 -0.157 0.000 2.370 95 V HA 0.106 4.214 4.120 -0.021 0.000 0.257 95 V C 0.392 176.414 176.094 -0.119 0.000 1.064 95 V CA -0.507 61.714 62.300 -0.132 0.000 0.975 95 V CB -0.181 31.602 31.823 -0.067 0.000 1.067 95 V HN 0.204 nan 8.190 nan 0.000 0.485 96 H N 3.393 122.523 119.070 0.100 0.000 2.707 96 H HA 0.427 4.971 4.556 -0.021 0.000 0.359 96 H C 1.071 176.475 175.328 0.127 0.000 1.113 96 H CA 0.873 56.990 56.048 0.116 0.000 1.422 96 H CB 1.050 30.887 29.762 0.125 0.000 1.443 96 H HN 0.858 nan 8.280 nan 0.000 0.591 97 G N 1.695 110.669 108.800 0.289 0.000 2.561 97 G HA2 -0.282 3.665 3.960 -0.021 0.000 0.289 97 G HA3 -0.282 3.665 3.960 -0.021 0.000 0.289 97 G C 0.557 175.558 174.900 0.169 0.000 1.169 97 G CA -0.058 45.232 45.100 0.316 0.000 0.980 97 G HN 0.960 nan 8.290 nan 0.000 0.550 98 G N -0.879 108.022 108.800 0.169 0.000 2.272 98 G HA2 0.436 4.383 3.960 -0.021 0.000 0.247 98 G HA3 0.436 4.383 3.960 -0.021 0.000 0.247 98 G C 0.709 175.581 174.900 -0.048 0.000 1.272 98 G CA 1.442 46.552 45.100 0.018 0.000 0.921 98 G HN 1.475 nan 8.290 nan 0.000 0.495 99 D N 0.918 121.241 120.400 -0.129 0.000 2.328 99 D HA -0.199 4.428 4.640 -0.021 0.000 0.167 99 D C 1.763 177.976 176.300 -0.144 0.000 1.205 99 D CA 2.528 56.442 54.000 -0.143 0.000 1.128 99 D CB -1.280 39.441 40.800 -0.131 0.000 1.157 99 D HN 0.724 nan 8.370 nan 0.000 0.468 100 G N -0.159 108.580 108.800 -0.101 0.000 2.651 100 G HA2 0.051 3.999 3.960 -0.021 0.000 0.207 100 G HA3 0.051 3.999 3.960 -0.021 0.000 0.207 100 G C 1.181 176.046 174.900 -0.058 0.000 1.131 100 G CA 0.298 45.353 45.100 -0.075 0.000 0.816 100 G HN 0.296 nan 8.290 nan 0.000 0.534 101 E N 0.651 120.814 120.200 -0.062 0.000 2.498 101 E HA 0.032 4.369 4.350 -0.021 0.000 0.203 101 E C 0.860 177.321 176.600 -0.232 0.000 1.013 101 E CA 0.323 56.706 56.400 -0.027 0.000 0.927 101 E CB 0.486 30.273 29.700 0.145 0.000 1.012 101 E HN 0.501 nan 8.360 nan 0.000 0.482 102 D N -0.674 119.424 120.400 -0.503 0.000 2.339 102 D HA 0.056 4.684 4.640 -0.021 0.000 0.217 102 D C 1.356 177.469 176.300 -0.312 0.000 1.050 102 D CA 0.706 54.270 54.000 -0.727 0.000 0.856 102 D CB 0.521 40.699 40.800 -1.037 0.000 0.922 102 D HN 0.161 nan 8.370 nan 0.000 0.518 103 G N 0.336 109.011 108.800 -0.207 0.000 2.238 103 G HA2 -0.340 3.607 3.960 -0.021 0.000 0.217 103 G HA3 -0.340 3.607 3.960 -0.021 0.000 0.217 103 G C 1.163 175.975 174.900 -0.146 0.000 0.996 103 G CA 0.264 45.280 45.100 -0.141 0.000 0.632 103 G HN 0.375 nan 8.290 nan 0.000 0.503 104 K N 0.178 120.476 120.400 -0.169 0.000 1.984 104 K HA 0.283 4.590 4.320 -0.021 0.000 0.209 104 K C 2.507 179.000 176.600 -0.178 0.000 1.046 104 K CA 1.569 57.757 56.287 -0.164 0.000 0.934 104 K CB -0.333 32.072 32.500 -0.159 0.000 0.717 104 K HN 0.379 nan 8.250 nan 0.000 0.438 105 L N 0.293 121.401 121.223 -0.191 0.000 2.131 105 L HA -0.163 4.165 4.340 -0.021 0.000 0.210 105 L C 2.422 179.095 176.870 -0.328 0.000 1.092 105 L CA 0.988 55.699 54.840 -0.214 0.000 0.759 105 L CB -0.495 41.452 42.059 -0.187 0.000 0.903 105 L HN 0.269 nan 8.230 nan 0.000 0.435 106 A N -0.510 122.127 122.820 -0.306 0.000 1.908 106 A HA -0.221 4.087 4.320 -0.021 0.000 0.218 106 A C 2.508 179.965 177.584 -0.212 0.000 1.181 106 A CA 2.295 54.130 52.037 -0.336 0.000 0.627 106 A CB -0.571 18.386 19.000 -0.072 0.000 0.818 106 A HN 0.401 nan 8.150 nan 0.000 0.445 107 S N -0.499 115.109 115.700 -0.152 0.000 2.371 107 S HA -0.055 4.403 4.470 -0.021 0.000 0.224 107 S C 1.766 176.290 174.600 -0.126 0.000 1.029 107 S CA 1.312 59.447 58.200 -0.108 0.000 0.978 107 S CB -0.382 62.743 63.200 -0.124 0.000 0.833 107 S HN 0.371 nan 8.310 nan 0.000 0.466 108 L N 1.414 122.532 121.223 -0.174 0.000 2.042 108 L HA -0.060 4.267 4.340 -0.021 0.000 0.210 108 L C 2.123 178.949 176.870 -0.074 0.000 1.076 108 L CA 1.449 56.194 54.840 -0.157 0.000 0.749 108 L CB -0.684 41.325 42.059 -0.084 0.000 0.893 108 L HN 0.287 nan 8.230 nan 0.000 0.432 109 L N -1.496 119.637 121.223 -0.150 0.000 2.072 109 L HA -0.155 4.173 4.340 -0.021 0.000 0.205 109 L C 2.500 179.393 176.870 0.038 0.000 1.079 109 L CA 1.013 55.787 54.840 -0.111 0.000 0.752 109 L CB -0.520 41.266 42.059 -0.455 0.000 0.906 109 L HN 0.289 nan 8.230 nan 0.000 0.436 110 E N 0.294 120.526 120.200 0.053 0.000 2.051 110 E HA -0.273 4.064 4.350 -0.021 0.000 0.192 110 E C 2.141 178.767 176.600 0.043 0.000 0.991 110 E CA 1.370 57.845 56.400 0.125 0.000 0.799 110 E CB -0.134 29.648 29.700 0.135 0.000 0.748 110 E HN 0.338 nan 8.360 nan 0.000 0.449 111 F N 0.019 119.852 119.950 -0.195 0.000 2.091 111 F HA -0.254 4.260 4.527 -0.021 0.000 0.299 111 F C 1.401 176.993 175.800 -0.347 0.000 1.103 111 F CA 1.639 59.432 58.000 -0.346 0.000 1.228 111 F CB -0.100 38.538 39.000 -0.604 0.000 0.984 111 F HN 0.106 nan 8.300 nan 0.000 0.477 112 Y N 0.173 120.480 120.300 0.012 0.000 2.462 112 Y HA 0.227 4.765 4.550 -0.021 0.000 0.293 112 Y C 0.509 176.379 175.900 -0.050 0.000 1.195 112 Y CA -0.453 57.575 58.100 -0.120 0.000 1.276 112 Y CB -0.242 38.132 38.460 -0.142 0.000 1.082 112 Y HN -0.076 nan 8.280 nan 0.000 0.514 113 R N 0.809 121.360 120.500 0.085 0.000 3.322 113 R HA -0.205 4.122 4.340 -0.021 0.000 0.253 113 R C -0.977 175.383 176.300 0.101 0.000 0.987 113 R CA 0.518 56.665 56.100 0.078 0.000 0.666 113 R CB -2.276 28.058 30.300 0.057 0.000 1.072 113 R HN 0.382 nan 8.270 nan 0.000 0.447 114 I N 0.979 121.629 120.570 0.134 0.000 2.328 114 I HA 0.299 4.456 4.170 -0.021 0.000 0.287 114 I C 1.016 177.270 176.117 0.229 0.000 1.012 114 I CA -0.567 60.814 61.300 0.135 0.000 1.195 114 I CB 1.499 39.556 38.000 0.095 0.000 1.350 114 I HN 0.194 nan 8.210 nan 0.000 0.464 115 A N 7.694 130.617 122.820 0.172 0.000 2.511 115 A HA 0.501 4.809 4.320 -0.021 0.000 0.242 115 A C -0.502 177.248 177.584 0.277 0.000 1.069 115 A CA 0.391 52.525 52.037 0.161 0.000 0.763 115 A CB -0.075 18.961 19.000 0.059 0.000 1.001 115 A HN 0.700 nan 8.150 nan 0.000 0.498 116 F N -0.288 119.682 119.950 0.034 0.000 2.662 116 F HA 0.785 5.300 4.527 -0.020 0.000 0.312 116 F C -1.151 174.676 175.800 0.043 0.000 1.113 116 F CA -1.405 56.623 58.000 0.047 0.000 0.951 116 F CB 1.261 40.285 39.000 0.041 0.000 1.344 116 F HN 0.332 nan 8.300 nan 0.000 0.462 117 I N 1.744 122.383 120.570 0.115 0.000 2.378 117 I HA 0.805 4.962 4.170 -0.021 0.000 0.291 117 I C 0.163 176.397 176.117 0.195 0.000 0.992 117 I CA -0.120 61.196 61.300 0.026 0.000 1.154 117 I CB 1.377 39.398 38.000 0.036 0.000 1.315 117 I HN 1.111 nan 8.210 nan 0.000 0.448 118 G N 6.758 115.640 108.800 0.137 0.000 2.359 118 G HA2 0.105 4.053 3.960 -0.021 0.000 0.314 118 G HA3 0.105 4.053 3.960 -0.021 0.000 0.314 118 G C -3.343 171.688 174.900 0.218 0.000 1.364 118 G CA -0.983 44.275 45.100 0.263 0.000 0.978 118 G HN 0.298 nan 8.290 nan 0.000 0.615 119 P HA 0.319 nan 4.420 nan 0.000 0.276 119 P C 0.042 177.429 177.300 0.146 0.000 1.230 119 P CA -0.169 62.992 63.100 0.102 0.000 0.776 119 P CB 0.913 32.668 31.700 0.092 0.000 0.888 120 R N 2.293 122.798 120.500 0.009 0.000 2.811 120 R HA 0.234 4.561 4.340 -0.021 0.000 0.237 120 R C 1.689 177.965 176.300 -0.039 0.000 1.231 120 R CA -0.560 55.580 56.100 0.067 0.000 1.070 120 R CB -0.928 29.367 30.300 -0.008 0.000 1.126 120 R HN 0.270 nan 8.270 nan 0.000 0.540 121 I N 1.310 121.851 120.570 -0.048 0.000 2.163 121 I HA -0.182 3.975 4.170 -0.021 0.000 0.240 121 I C 2.283 178.326 176.117 -0.123 0.000 1.081 121 I CA 1.504 62.760 61.300 -0.074 0.000 1.353 121 I CB -0.787 37.180 38.000 -0.055 0.000 1.054 121 I HN 0.522 nan 8.210 nan 0.000 0.407 122 E N 0.923 121.027 120.200 -0.161 0.000 2.031 122 E HA -0.223 4.114 4.350 -0.021 0.000 0.193 122 E C 2.368 178.778 176.600 -0.318 0.000 0.994 122 E CA 1.408 57.683 56.400 -0.209 0.000 0.800 122 E CB -0.430 29.143 29.700 -0.212 0.000 0.752 122 E HN 0.486 nan 8.360 nan 0.000 0.447 123 A N 1.455 123.978 122.820 -0.494 0.000 1.903 123 A HA -0.276 4.031 4.320 -0.021 0.000 0.219 123 A C 2.402 179.771 177.584 -0.359 0.000 1.191 123 A CA 2.183 53.716 52.037 -0.840 0.000 0.638 123 A CB -0.756 17.487 19.000 -1.261 0.000 0.823 123 A HN 0.172 nan 8.150 nan 0.000 0.451 124 S N -0.522 115.069 115.700 -0.183 0.000 2.359 124 S HA -0.175 4.283 4.470 -0.021 0.000 0.222 124 S C 1.910 176.518 174.600 0.014 0.000 1.038 124 S CA 1.595 59.773 58.200 -0.036 0.000 1.051 124 S CB -0.803 62.360 63.200 -0.062 0.000 0.944 124 S HN 0.354 nan 8.310 nan 0.000 0.433 125 V N 1.736 121.629 119.914 -0.035 0.000 2.287 125 V HA -0.143 3.965 4.120 -0.021 0.000 0.248 125 V C 2.249 178.367 176.094 0.040 0.000 1.053 125 V CA 1.450 63.763 62.300 0.022 0.000 1.027 125 V CB -0.668 31.143 31.823 -0.019 0.000 0.646 125 V HN 0.305 nan 8.190 nan 0.000 0.447 126 L N 0.720 121.908 121.223 -0.058 0.000 2.217 126 L HA -0.056 4.271 4.340 -0.021 0.000 0.211 126 L C 2.505 179.385 176.870 0.017 0.000 1.107 126 L CA 2.250 57.038 54.840 -0.086 0.000 0.783 126 L CB -0.914 40.967 42.059 -0.297 0.000 0.919 126 L HN 0.598 nan 8.230 nan 0.000 0.442 127 S N -3.064 112.700 115.700 0.106 0.000 2.492 127 S HA -0.091 4.367 4.470 -0.021 0.000 0.218 127 S C 2.001 176.698 174.600 0.160 0.000 1.016 127 S CA -0.066 58.235 58.200 0.169 0.000 0.916 127 S CB -0.642 62.737 63.200 0.298 0.000 0.791 127 S HN 0.358 nan 8.310 nan 0.000 0.513 128 Y N 3.108 123.435 120.300 0.045 0.000 2.263 128 Y HA 0.280 4.817 4.550 -0.022 0.000 0.292 128 Y C 0.707 176.633 175.900 0.043 0.000 1.130 128 Y CA 0.847 58.975 58.100 0.047 0.000 1.179 128 Y CB -0.171 38.316 38.460 0.045 0.000 0.998 128 Y HN 0.296 nan 8.280 nan 0.000 0.532 129 N N 0.983 119.706 118.700 0.037 0.000 2.457 129 N HA 0.091 4.818 4.740 -0.021 0.000 0.250 129 N C 0.294 175.793 175.510 -0.019 0.000 0.982 129 N CA 0.051 53.087 53.050 -0.022 0.000 0.941 129 N CB 1.327 39.870 38.487 0.093 0.000 1.120 129 N HN 0.093 nan 8.380 nan 0.000 0.505 130 K N 2.412 122.777 120.400 -0.059 0.000 2.211 130 K HA -0.134 4.173 4.320 -0.021 0.000 0.203 130 K C 1.258 177.802 176.600 -0.093 0.000 1.050 130 K CA 0.978 57.219 56.287 -0.076 0.000 0.945 130 K CB -0.192 32.251 32.500 -0.096 0.000 0.732 130 K HN 0.588 nan 8.250 nan 0.000 0.451 131 Y N 0.459 120.660 120.300 -0.165 0.000 2.163 131 Y HA -0.184 4.355 4.550 -0.019 0.000 0.288 131 Y C 1.466 177.312 175.900 -0.089 0.000 1.136 131 Y CA 1.157 59.145 58.100 -0.187 0.000 1.147 131 Y CB -0.243 38.170 38.460 -0.077 0.000 0.987 131 Y HN -0.131 nan 8.280 nan 0.000 0.509 132 L N 0.502 121.548 121.223 -0.294 0.000 2.012 132 L HA -0.221 4.107 4.340 -0.021 0.000 0.210 132 L C 2.477 179.261 176.870 -0.143 0.000 1.073 132 L CA 2.458 57.125 54.840 -0.288 0.000 0.748 132 L CB -1.679 40.330 42.059 -0.085 0.000 0.891 132 L HN 0.305 nan 8.230 nan 0.000 0.431 133 T N -0.949 113.569 114.554 -0.060 0.000 2.665 133 T HA -0.282 4.056 4.350 -0.021 0.000 0.268 133 T C 1.999 176.695 174.700 -0.008 0.000 1.035 133 T CA 1.675 63.794 62.100 0.032 0.000 1.151 133 T CB -0.169 68.701 68.868 0.004 0.000 0.862 133 T HN 0.149 nan 8.240 nan 0.000 0.438 134 K N 0.241 120.562 120.400 -0.130 0.000 2.074 134 K HA -0.058 4.250 4.320 -0.021 0.000 0.209 134 K C 2.007 178.559 176.600 -0.079 0.000 1.048 134 K CA 0.985 57.185 56.287 -0.144 0.000 0.926 134 K CB -0.360 31.922 32.500 -0.362 0.000 0.713 134 K HN 0.107 nan 8.250 nan 0.000 0.444 135 L N -0.537 120.596 121.223 -0.150 0.000 2.072 135 L HA -0.120 4.207 4.340 -0.021 0.000 0.205 135 L C 2.055 178.937 176.870 0.019 0.000 1.079 135 L CA 1.581 56.368 54.840 -0.088 0.000 0.752 135 L CB -0.926 41.007 42.059 -0.210 0.000 0.906 135 L HN 0.239 nan 8.230 nan 0.000 0.436 136 Y N 0.171 120.418 120.300 -0.089 0.000 2.114 136 Y HA -0.274 4.265 4.550 -0.018 0.000 0.284 136 Y C 2.440 178.330 175.900 -0.016 0.000 1.143 136 Y CA 1.756 59.834 58.100 -0.037 0.000 1.135 136 Y CB -0.029 38.421 38.460 -0.017 0.000 0.980 136 Y HN 0.128 nan 8.280 nan 0.000 0.499 137 A N 0.720 123.465 122.820 -0.125 0.000 1.865 137 A HA -0.286 4.021 4.320 -0.021 0.000 0.217 137 A C 2.254 179.757 177.584 -0.135 0.000 1.191 137 A CA 2.162 54.088 52.037 -0.185 0.000 0.623 137 A CB -0.952 18.004 19.000 -0.072 0.000 0.826 137 A HN 0.568 nan 8.150 nan 0.000 0.444 138 K N -0.485 119.879 120.400 -0.060 0.000 2.034 138 K HA -0.300 4.008 4.320 -0.021 0.000 0.214 138 K C 1.811 178.382 176.600 -0.048 0.000 1.051 138 K CA 2.276 58.545 56.287 -0.029 0.000 0.931 138 K CB -0.353 32.158 32.500 0.018 0.000 0.715 138 K HN 0.517 nan 8.250 nan 0.000 0.446 139 D N -0.347 120.021 120.400 -0.053 0.000 2.218 139 D HA -0.142 4.485 4.640 -0.021 0.000 0.204 139 D C 1.559 177.814 176.300 -0.075 0.000 0.976 139 D CA 0.645 54.620 54.000 -0.042 0.000 0.853 139 D CB 0.139 40.935 40.800 -0.007 0.000 0.939 139 D HN 0.126 nan 8.370 nan 0.000 0.481 140 L N -0.300 120.835 121.223 -0.146 0.000 2.492 140 L HA 0.311 4.638 4.340 -0.021 0.000 0.223 140 L C 1.788 178.595 176.870 -0.106 0.000 1.132 140 L CA 1.157 55.904 54.840 -0.155 0.000 0.850 140 L CB -0.389 41.500 42.059 -0.282 0.000 0.966 140 L HN 0.315 nan 8.230 nan 0.000 0.454 141 G N -0.025 108.721 108.800 -0.090 0.000 2.142 141 G HA2 -0.260 3.688 3.960 -0.021 0.000 0.225 141 G HA3 -0.260 3.688 3.960 -0.021 0.000 0.225 141 G C 0.207 175.054 174.900 -0.089 0.000 1.015 141 G CA 0.097 45.153 45.100 -0.074 0.000 0.716 141 G HN 0.264 nan 8.290 nan 0.000 0.508 142 I N 0.401 120.913 120.570 -0.098 0.000 2.377 142 I HA 0.363 4.521 4.170 -0.021 0.000 0.293 142 I C 0.585 176.639 176.117 -0.104 0.000 0.987 142 I CA -0.876 60.366 61.300 -0.097 0.000 1.185 142 I CB 1.442 39.398 38.000 -0.074 0.000 1.341 142 I HN -0.022 nan 8.210 nan 0.000 0.455 143 K N 4.236 124.526 120.400 -0.183 0.000 2.270 143 K HA 0.474 4.782 4.320 -0.021 0.000 0.276 143 K C -0.239 176.304 176.600 -0.095 0.000 1.023 143 K CA -0.342 55.765 56.287 -0.300 0.000 0.955 143 K CB 0.992 32.973 32.500 -0.866 0.000 0.975 143 K HN 0.696 nan 8.250 nan 0.000 0.471 144 T N -0.843 113.767 114.554 0.094 0.000 2.883 144 T HA 0.385 4.723 4.350 -0.021 0.000 0.301 144 T C -0.655 174.280 174.700 0.392 0.000 1.158 144 T CA -1.128 61.133 62.100 0.268 0.000 1.007 144 T CB 0.777 69.724 68.868 0.131 0.000 1.186 144 T HN 0.064 nan 8.240 nan 0.000 0.499 145 L N 2.464 123.887 121.223 0.333 0.000 2.439 145 L HA 0.354 4.681 4.340 -0.021 0.000 0.269 145 L C 0.587 177.593 176.870 0.228 0.000 1.179 145 L CA 0.177 55.139 54.840 0.204 0.000 0.828 145 L CB -0.142 41.969 42.059 0.087 0.000 1.106 145 L HN 0.713 nan 8.230 nan 0.000 0.467 146 D N 1.482 121.967 120.400 0.142 0.000 2.368 146 D HA 0.300 4.928 4.640 -0.021 0.000 0.240 146 D C -0.434 176.024 176.300 0.263 0.000 1.169 146 D CA 0.533 54.645 54.000 0.188 0.000 0.906 146 D CB 0.646 41.498 40.800 0.087 0.000 1.187 146 D HN 0.472 nan 8.370 nan 0.000 0.435 147 Y N -3.079 117.352 120.300 0.218 0.000 2.705 147 Y HA 0.654 5.191 4.550 -0.021 0.000 0.332 147 Y C -1.495 174.533 175.900 0.213 0.000 1.221 147 Y CA -1.251 57.000 58.100 0.252 0.000 1.059 147 Y CB 0.985 39.534 38.460 0.147 0.000 1.298 147 Y HN 0.089 nan 8.280 nan 0.000 0.459 148 V N 2.731 122.758 119.914 0.188 0.000 2.638 148 V HA 0.365 4.473 4.120 -0.021 0.000 0.306 148 V C -0.885 175.290 176.094 0.134 0.000 1.052 148 V CA -0.860 61.451 62.300 0.018 0.000 0.885 148 V CB 2.009 33.737 31.823 -0.159 0.000 0.999 148 V HN 0.790 nan 8.190 nan 0.000 0.424 149 L N 5.606 126.904 121.223 0.126 0.000 2.275 149 L HA 0.534 4.862 4.340 -0.021 0.000 0.288 149 L C -1.257 175.619 176.870 0.010 0.000 1.046 149 L CA -0.535 54.349 54.840 0.074 0.000 0.805 149 L CB 1.315 43.381 42.059 0.012 0.000 1.193 149 L HN 0.397 nan 8.230 nan 0.000 0.426 150 L N 4.145 125.381 121.223 0.020 0.000 2.334 150 L HA 0.477 4.804 4.340 -0.021 0.000 0.276 150 L C -0.131 176.875 176.870 0.226 0.000 1.014 150 L CA -0.572 54.330 54.840 0.103 0.000 0.815 150 L CB 1.620 43.768 42.059 0.149 0.000 1.268 150 L HN 0.579 nan 8.230 nan 0.000 0.428 151 N N 0.678 119.499 118.700 0.202 0.000 2.530 151 N HA 0.317 5.044 4.740 -0.021 0.000 0.283 151 N C 0.892 176.447 175.510 0.075 0.000 1.238 151 N CA -0.673 52.486 53.050 0.181 0.000 0.971 151 N CB 1.068 39.587 38.487 0.052 0.000 1.195 151 N HN 0.369 nan 8.380 nan 0.000 0.583 152 E N 0.428 120.550 120.200 -0.131 0.000 2.152 152 E HA -0.125 4.212 4.350 -0.021 0.000 0.192 152 E C 0.650 177.132 176.600 -0.197 0.000 0.983 152 E CA 0.894 57.066 56.400 -0.380 0.000 0.818 152 E CB 0.029 29.528 29.700 -0.335 0.000 0.758 152 E HN 0.441 nan 8.360 nan 0.000 0.467 153 K N 1.134 121.476 120.400 -0.097 0.000 2.745 153 K HA -0.001 4.306 4.320 -0.021 0.000 0.223 153 K C 0.374 176.949 176.600 -0.043 0.000 1.057 153 K CA 0.376 56.624 56.287 -0.065 0.000 1.217 153 K CB -0.036 32.439 32.500 -0.043 0.000 0.993 153 K HN -0.021 nan 8.250 nan 0.000 0.478 154 N N 0.555 119.230 118.700 -0.042 0.000 1.890 154 N HA -0.047 4.681 4.740 -0.021 0.000 0.250 154 N C 0.921 176.434 175.510 0.005 0.000 1.380 154 N CA 0.387 53.429 53.050 -0.013 0.000 0.755 154 N CB 0.046 38.535 38.487 0.002 0.000 1.203 154 N HN 0.269 nan 8.380 nan 0.000 0.539 155 R N 0.359 120.858 120.500 -0.002 0.000 2.148 155 R HA 0.294 4.621 4.340 -0.021 0.000 0.227 155 R C 1.690 178.010 176.300 0.034 0.000 1.103 155 R CA 1.436 57.569 56.100 0.055 0.000 0.983 155 R CB -0.422 29.901 30.300 0.039 0.000 0.874 155 R HN 0.107 nan 8.270 nan 0.000 0.451 156 A N 1.681 124.500 122.820 -0.002 0.000 2.121 156 A HA -0.037 4.271 4.320 -0.021 0.000 0.218 156 A C 1.018 178.610 177.584 0.012 0.000 1.154 156 A CA 0.839 52.880 52.037 0.006 0.000 0.679 156 A CB -0.283 18.712 19.000 -0.009 0.000 0.795 156 A HN 0.364 nan 8.150 nan 0.000 0.458 157 N N 0.090 118.793 118.700 0.005 0.000 2.276 157 N HA 0.235 4.962 4.740 -0.021 0.000 0.212 157 N C 1.406 176.911 175.510 -0.009 0.000 1.127 157 N CA 0.721 53.770 53.050 -0.001 0.000 0.834 157 N CB 0.169 38.650 38.487 -0.010 0.000 1.014 157 N HN 0.434 nan 8.380 nan 0.000 0.491 158 A N 1.581 124.404 122.820 0.004 0.000 1.849 158 A HA -0.123 4.184 4.320 -0.021 0.000 0.217 158 A C 2.217 179.764 177.584 -0.062 0.000 1.202 158 A CA 1.012 53.034 52.037 -0.025 0.000 0.629 158 A CB -0.805 18.201 19.000 0.010 0.000 0.834 158 A HN 0.246 nan 8.150 nan 0.000 0.447 159 L N -0.650 120.571 121.223 -0.004 0.000 2.043 159 L HA -0.258 4.069 4.340 -0.021 0.000 0.212 159 L C 2.264 179.115 176.870 -0.031 0.000 1.075 159 L CA 1.715 56.558 54.840 0.006 0.000 0.752 159 L CB -0.834 41.281 42.059 0.093 0.000 0.891 159 L HN 0.370 nan 8.230 nan 0.000 0.432 160 D N 0.088 120.476 120.400 -0.020 0.000 2.133 160 D HA -0.191 4.436 4.640 -0.021 0.000 0.195 160 D C 2.177 178.441 176.300 -0.061 0.000 0.997 160 D CA 1.401 55.384 54.000 -0.029 0.000 0.840 160 D CB -0.142 40.648 40.800 -0.017 0.000 0.947 160 D HN 0.297 nan 8.370 nan 0.000 0.452 161 L N -0.410 120.759 121.223 -0.089 0.000 2.446 161 L HA 0.055 4.383 4.340 -0.021 0.000 0.219 161 L C 0.527 177.281 176.870 -0.194 0.000 1.116 161 L CA -0.100 54.669 54.840 -0.117 0.000 0.844 161 L CB -0.104 41.891 42.059 -0.107 0.000 0.970 161 L HN -0.050 nan 8.230 nan 0.000 0.457 162 M N 1.490 120.932 119.600 -0.263 0.000 2.269 162 M HA -0.048 4.420 4.480 -0.021 0.000 0.350 162 M C 0.739 176.832 176.300 -0.346 0.000 1.429 162 M CA 0.507 55.531 55.300 -0.459 0.000 1.063 162 M CB -0.321 31.989 32.600 -0.483 0.000 1.841 162 M HN 0.247 nan 8.290 nan 0.000 0.455 163 N N 1.888 120.341 118.700 -0.413 0.000 2.234 163 N HA 0.315 5.043 4.740 -0.021 0.000 0.227 163 N C -0.743 174.764 175.510 -0.004 0.000 1.151 163 N CA -0.405 52.553 53.050 -0.153 0.000 0.865 163 N CB 0.307 38.761 38.487 -0.056 0.000 1.066 163 N HN 0.419 nan 8.380 nan 0.000 0.515 164 F N -2.762 117.220 119.950 0.052 0.000 2.715 164 F HA 0.575 5.090 4.527 -0.020 0.000 0.318 164 F C -0.679 175.220 175.800 0.165 0.000 1.141 164 F CA -1.590 56.470 58.000 0.100 0.000 0.950 164 F CB 0.541 39.607 39.000 0.110 0.000 1.374 164 F HN -0.291 nan 8.300 nan 0.000 0.477 165 N N 0.265 119.202 118.700 0.394 0.000 2.483 165 N HA 0.330 5.057 4.740 -0.021 0.000 0.269 165 N C -0.818 174.669 175.510 -0.038 0.000 1.209 165 N CA -0.370 52.775 53.050 0.159 0.000 0.969 165 N CB 0.659 39.232 38.487 0.143 0.000 1.173 165 N HN 0.500 nan 8.380 nan 0.000 0.475 166 F N 1.429 121.126 119.950 -0.421 0.000 2.642 166 F HA 0.004 4.518 4.527 -0.020 0.000 0.371 166 F C -1.196 174.498 175.800 -0.176 0.000 1.120 166 F CA -0.498 57.142 58.000 -0.599 0.000 1.331 166 F CB -0.130 38.602 39.000 -0.447 0.000 1.044 166 F HN 0.323 nan 8.300 nan 0.000 0.594 167 P HA 0.334 nan 4.420 nan 0.000 0.282 167 P C -1.139 176.256 177.300 0.158 0.000 1.259 167 P CA -0.397 62.769 63.100 0.110 0.000 0.826 167 P CB 0.783 32.591 31.700 0.179 0.000 1.064 168 F N 0.060 120.192 119.950 0.304 0.000 2.507 168 F HA 0.574 5.089 4.527 -0.021 0.000 0.327 168 F C 0.577 176.496 175.800 0.198 0.000 1.068 168 F CA -1.273 56.880 58.000 0.254 0.000 0.965 168 F CB 1.935 41.042 39.000 0.179 0.000 1.192 168 F HN 0.086 nan 8.300 nan 0.000 0.476 169 I N 2.421 123.245 120.570 0.424 0.000 2.404 169 I HA 0.535 4.692 4.170 -0.021 0.000 0.293 169 I C -1.387 174.846 176.117 0.193 0.000 0.992 169 I CA -0.674 60.784 61.300 0.264 0.000 1.149 169 I CB 1.306 39.473 38.000 0.278 0.000 1.315 169 I HN 0.244 nan 8.210 nan 0.000 0.446 170 V N 7.755 127.743 119.914 0.123 0.000 2.459 170 V HA 0.561 4.668 4.120 -0.021 0.000 0.295 170 V C -0.530 175.559 176.094 -0.008 0.000 1.029 170 V CA -0.570 61.759 62.300 0.048 0.000 0.874 170 V CB 1.561 33.413 31.823 0.048 0.000 0.985 170 V HN 0.783 nan 8.190 nan 0.000 0.438 171 K N 4.103 124.471 120.400 -0.053 0.000 2.546 171 K HA 0.654 4.962 4.320 -0.021 0.000 0.264 171 K C -3.382 173.134 176.600 -0.141 0.000 0.937 171 K CA -1.991 54.244 56.287 -0.088 0.000 0.833 171 K CB 2.609 35.080 32.500 -0.050 0.000 1.378 171 K HN 0.282 nan 8.250 nan 0.000 0.432 172 P HA -0.051 nan 4.420 nan 0.000 0.269 172 P C 0.646 177.858 177.300 -0.146 0.000 1.215 172 P CA -0.188 62.810 63.100 -0.170 0.000 0.780 172 P CB 0.785 32.411 31.700 -0.123 0.000 0.898 173 S N 0.842 116.460 115.700 -0.137 0.000 2.469 173 S HA -0.168 4.289 4.470 -0.021 0.000 0.238 173 S C 0.881 175.374 174.600 -0.178 0.000 0.998 173 S CA 1.397 59.528 58.200 -0.114 0.000 0.957 173 S CB -0.995 62.164 63.200 -0.068 0.000 0.764 173 S HN 0.663 nan 8.310 nan 0.000 0.514 174 N N -0.770 117.789 118.700 -0.236 0.000 2.127 174 N HA 0.345 5.073 4.740 -0.021 0.000 0.229 174 N C 0.528 175.826 175.510 -0.354 0.000 1.374 174 N CA 0.261 53.025 53.050 -0.477 0.000 0.763 174 N CB -0.309 37.717 38.487 -0.768 0.000 1.269 174 N HN 0.268 nan 8.380 nan 0.000 0.516 175 A N 0.599 123.322 122.820 -0.161 0.000 2.030 175 A HA 0.608 4.916 4.320 -0.021 0.000 0.215 175 A C 1.395 178.965 177.584 -0.024 0.000 1.164 175 A CA 0.719 52.720 52.037 -0.059 0.000 0.697 175 A CB -0.929 17.945 19.000 -0.210 0.000 0.827 175 A HN 0.878 nan 8.150 nan 0.000 0.457 176 G N -1.406 107.357 108.800 -0.061 0.000 2.953 176 G HA2 0.074 4.021 3.960 -0.021 0.000 0.421 176 G HA3 0.074 4.021 3.960 -0.021 0.000 0.421 176 G C 0.420 175.292 174.900 -0.047 0.000 1.531 176 G CA 0.335 45.421 45.100 -0.023 0.000 0.971 176 G HN 1.685 nan 8.290 nan 0.000 0.558 177 S N -1.251 114.429 115.700 -0.033 0.000 3.749 177 S HA -0.147 4.311 4.470 -0.021 0.000 0.348 177 S C 1.431 175.992 174.600 -0.065 0.000 1.045 177 S CA 1.752 59.931 58.200 -0.036 0.000 1.051 177 S CB -1.459 61.735 63.200 -0.010 0.000 0.898 177 S HN 2.534 nan 8.310 nan 0.000 0.472 178 S N -1.265 114.394 115.700 -0.069 0.000 3.350 178 S HA -0.241 4.216 4.470 -0.021 0.000 0.341 178 S C 0.260 174.766 174.600 -0.156 0.000 1.176 178 S CA 1.337 59.490 58.200 -0.078 0.000 0.972 178 S CB -1.172 62.010 63.200 -0.029 0.000 0.953 178 S HN 0.737 nan 8.310 nan 0.000 0.565 179 L N 0.753 121.813 121.223 -0.272 0.000 2.360 179 L HA 0.474 4.801 4.340 -0.021 0.000 0.276 179 L C 1.473 177.937 176.870 -0.678 0.000 1.121 179 L CA 0.708 55.219 54.840 -0.548 0.000 0.845 179 L CB 0.514 42.087 42.059 -0.809 0.000 1.143 179 L HN 0.399 nan 8.230 nan 0.000 0.452 180 G N 2.681 111.162 108.800 -0.531 0.000 2.155 180 G HA2 -0.233 3.714 3.960 -0.021 0.000 0.257 180 G HA3 -0.233 3.714 3.960 -0.021 0.000 0.257 180 G C 0.037 174.844 174.900 -0.154 0.000 0.983 180 G CA -0.036 44.910 45.100 -0.258 0.000 0.676 180 G HN 0.395 nan 8.290 nan 0.000 0.528 181 V N 1.590 121.423 119.914 -0.135 0.000 2.461 181 V HA 0.465 4.573 4.120 -0.021 0.000 0.275 181 V C 0.109 176.190 176.094 -0.022 0.000 1.047 181 V CA -0.584 61.678 62.300 -0.063 0.000 0.955 181 V CB 1.354 33.154 31.823 -0.039 0.000 0.988 181 V HN 0.388 nan 8.190 nan 0.000 0.471 182 N N 3.192 121.893 118.700 0.003 0.000 2.260 182 N HA 0.413 5.141 4.740 -0.021 0.000 0.293 182 N C -1.003 174.529 175.510 0.038 0.000 1.058 182 N CA -0.454 52.616 53.050 0.033 0.000 0.824 182 N CB 2.541 41.063 38.487 0.059 0.000 1.551 182 N HN 0.315 nan 8.380 nan 0.000 0.475 183 V N 2.024 121.923 119.914 -0.025 0.000 2.488 183 V HA 0.220 4.328 4.120 -0.021 0.000 0.277 183 V C 0.200 176.270 176.094 -0.040 0.000 1.046 183 V CA -0.387 61.834 62.300 -0.131 0.000 0.986 183 V CB 1.309 32.855 31.823 -0.462 0.000 0.989 183 V HN 0.308 nan 8.190 nan 0.000 0.475 184 V N 6.268 126.220 119.914 0.064 0.000 2.384 184 V HA 0.333 4.440 4.120 -0.021 0.000 0.287 184 V C 0.522 176.682 176.094 0.109 0.000 1.020 184 V CA -0.532 61.860 62.300 0.155 0.000 0.850 184 V CB 1.489 33.529 31.823 0.361 0.000 0.987 184 V HN 0.878 nan 8.190 nan 0.000 0.436 185 K N 2.565 122.952 120.400 -0.022 0.000 2.284 185 K HA 0.188 4.496 4.320 -0.021 0.000 0.198 185 K C 0.390 176.753 176.600 -0.396 0.000 1.048 185 K CA 0.476 56.695 56.287 -0.113 0.000 0.987 185 K CB 0.365 32.786 32.500 -0.131 0.000 0.800 185 K HN 0.897 nan 8.250 nan 0.000 0.486 186 E N -0.837 119.040 120.200 -0.539 0.000 2.388 186 E HA 0.015 4.352 4.350 -0.021 0.000 0.282 186 E C -0.586 175.682 176.600 -0.553 0.000 1.026 186 E CA -0.512 55.260 56.400 -1.046 0.000 0.820 186 E CB 0.743 30.081 29.700 -0.602 0.000 1.226 186 E HN 0.089 nan 8.360 nan 0.000 0.432 187 E N 1.465 121.348 120.200 -0.527 0.000 2.510 187 E HA -0.157 4.181 4.350 -0.021 0.000 0.202 187 E C 0.561 177.188 176.600 0.045 0.000 1.072 187 E CA 0.562 56.998 56.400 0.061 0.000 0.883 187 E CB 0.120 29.949 29.700 0.216 0.000 0.818 187 E HN 0.267 nan 8.360 nan 0.000 0.548 188 K N 1.322 121.694 120.400 -0.047 0.000 2.062 188 K HA -0.089 4.218 4.320 -0.021 0.000 0.205 188 K C 1.540 178.161 176.600 0.034 0.000 1.051 188 K CA 1.475 57.754 56.287 -0.012 0.000 0.941 188 K CB -0.030 32.437 32.500 -0.055 0.000 0.719 188 K HN 0.380 nan 8.250 nan 0.000 0.440 189 E N 0.027 120.250 120.200 0.038 0.000 2.435 189 E HA -0.053 4.284 4.350 -0.021 0.000 0.195 189 E C 1.539 178.263 176.600 0.207 0.000 1.029 189 E CA 0.015 56.476 56.400 0.102 0.000 0.865 189 E CB -0.033 29.706 29.700 0.065 0.000 0.833 189 E HN 0.016 nan 8.360 nan 0.000 0.510 190 L N 0.962 122.316 121.223 0.218 0.000 2.093 190 L HA -0.133 4.195 4.340 -0.021 0.000 0.208 190 L C 1.821 178.817 176.870 0.210 0.000 1.085 190 L CA 1.465 56.464 54.840 0.265 0.000 0.755 190 L CB -0.051 42.210 42.059 0.337 0.000 0.904 190 L HN 0.026 nan 8.230 nan 0.000 0.435 191 I N -1.550 119.131 120.570 0.185 0.000 2.394 191 I HA -0.271 3.886 4.170 -0.021 0.000 0.251 191 I C 2.262 178.488 176.117 0.182 0.000 1.136 191 I CA 1.319 62.715 61.300 0.160 0.000 1.425 191 I CB -0.871 37.205 38.000 0.127 0.000 1.079 191 I HN 0.334 nan 8.210 nan 0.000 0.425 192 Y N 1.527 121.872 120.300 0.075 0.000 2.184 192 Y HA -0.108 4.430 4.550 -0.021 0.000 0.290 192 Y C 2.509 178.455 175.900 0.076 0.000 1.129 192 Y CA 1.298 59.437 58.100 0.064 0.000 1.144 192 Y CB -0.489 37.999 38.460 0.045 0.000 0.995 192 Y HN 0.073 nan 8.280 nan 0.000 0.513 193 A N 0.207 123.060 122.820 0.055 0.000 1.902 193 A HA -0.154 4.154 4.320 -0.021 0.000 0.217 193 A C 2.064 179.622 177.584 -0.043 0.000 1.181 193 A CA 1.857 53.871 52.037 -0.038 0.000 0.623 193 A CB -1.056 18.011 19.000 0.110 0.000 0.818 193 A HN 0.476 nan 8.150 nan 0.000 0.443 194 L N 0.538 121.792 121.223 0.051 0.000 2.005 194 L HA -0.139 4.189 4.340 -0.021 0.000 0.207 194 L C 2.189 179.173 176.870 0.190 0.000 1.072 194 L CA 2.545 57.456 54.840 0.118 0.000 0.744 194 L CB -1.041 41.147 42.059 0.216 0.000 0.895 194 L HN 0.744 nan 8.230 nan 0.000 0.433 195 D N -2.358 118.119 120.400 0.129 0.000 2.312 195 D HA -0.146 4.482 4.640 -0.021 0.000 0.211 195 D C 2.100 178.421 176.300 0.036 0.000 0.964 195 D CA 0.996 55.069 54.000 0.123 0.000 0.877 195 D CB -0.034 40.808 40.800 0.069 0.000 0.924 195 D HN 0.239 nan 8.370 nan 0.000 0.515 196 S N -0.621 115.031 115.700 -0.079 0.000 2.458 196 S HA 0.163 4.621 4.470 -0.021 0.000 0.223 196 S C 2.045 176.635 174.600 -0.017 0.000 1.019 196 S CA 0.471 58.587 58.200 -0.140 0.000 0.937 196 S CB -0.202 62.755 63.200 -0.404 0.000 0.788 196 S HN 0.352 nan 8.310 nan 0.000 0.511 197 A N 0.104 122.912 122.820 -0.019 0.000 2.030 197 A HA 0.391 4.699 4.320 -0.021 0.000 0.215 197 A C 1.602 179.166 177.584 -0.032 0.000 1.164 197 A CA 0.203 52.234 52.037 -0.010 0.000 0.697 197 A CB -0.812 18.099 19.000 -0.149 0.000 0.827 197 A HN 0.588 nan 8.150 nan 0.000 0.457 198 F N 0.176 120.124 119.950 -0.003 0.000 2.771 198 F HA -0.010 4.505 4.527 -0.020 0.000 0.299 198 F C 2.108 177.877 175.800 -0.052 0.000 1.177 198 F CA 0.888 58.881 58.000 -0.012 0.000 1.450 198 F CB 0.163 39.151 39.000 -0.019 0.000 1.114 198 F HN 0.333 nan 8.300 nan 0.000 0.587 199 E N -0.908 119.304 120.200 0.020 0.000 2.208 199 E HA -0.175 4.163 4.350 -0.021 0.000 0.193 199 E C 1.030 177.382 176.600 -0.412 0.000 0.988 199 E CA 1.096 57.356 56.400 -0.233 0.000 0.828 199 E CB 0.069 29.509 29.700 -0.434 0.000 0.763 199 E HN 0.521 nan 8.360 nan 0.000 0.478 200 Y N -1.486 118.727 120.300 -0.144 0.000 2.442 200 Y HA 0.320 4.858 4.550 -0.020 0.000 0.250 200 Y C 0.464 176.385 175.900 0.036 0.000 1.113 200 Y CA -0.273 57.682 58.100 -0.242 0.000 1.273 200 Y CB 1.403 39.608 38.460 -0.425 0.000 1.138 200 Y HN -0.186 nan 8.280 nan 0.000 0.522 201 S N -0.911 114.888 115.700 0.166 0.000 2.547 201 S HA 0.279 4.736 4.470 -0.021 0.000 0.270 201 S C 0.056 174.780 174.600 0.206 0.000 1.150 201 S CA -0.779 57.510 58.200 0.148 0.000 0.850 201 S CB 1.085 64.309 63.200 0.040 0.000 1.118 201 S HN -0.079 nan 8.310 nan 0.000 0.461 202 K N 1.335 121.857 120.400 0.204 0.000 2.442 202 K HA 0.174 4.481 4.320 -0.021 0.000 0.198 202 K C -0.005 176.795 176.600 0.333 0.000 1.042 202 K CA 0.887 57.331 56.287 0.262 0.000 0.958 202 K CB -0.154 32.439 32.500 0.155 0.000 0.766 202 K HN 0.577 nan 8.250 nan 0.000 0.474 203 E N -0.287 119.994 120.200 0.136 0.000 2.293 203 E HA 0.357 4.695 4.350 -0.021 0.000 0.270 203 E C -1.382 175.065 176.600 -0.255 0.000 0.879 203 E CA -0.577 55.831 56.400 0.013 0.000 0.756 203 E CB 2.812 32.519 29.700 0.012 0.000 1.208 203 E HN -0.284 nan 8.360 nan 0.000 0.428 204 V N 2.949 122.627 119.914 -0.394 0.000 2.769 204 V HA 0.446 4.554 4.120 -0.021 0.000 0.312 204 V C -0.987 174.997 176.094 -0.183 0.000 1.061 204 V CA -0.814 61.224 62.300 -0.436 0.000 0.931 204 V CB 1.868 33.210 31.823 -0.802 0.000 1.010 204 V HN 0.470 nan 8.190 nan 0.000 0.433 205 L N 4.997 126.149 121.223 -0.119 0.000 2.346 205 L HA 0.664 4.991 4.340 -0.021 0.000 0.276 205 L C -0.657 176.214 176.870 0.002 0.000 1.006 205 L CA 0.042 54.873 54.840 -0.014 0.000 0.817 205 L CB 1.609 43.663 42.059 -0.008 0.000 1.272 205 L HN 0.478 nan 8.230 nan 0.000 0.421 206 I N 3.373 123.973 120.570 0.050 0.000 2.433 206 I HA 0.483 4.640 4.170 -0.021 0.000 0.292 206 I C -0.521 175.735 176.117 0.233 0.000 1.001 206 I CA -0.608 60.710 61.300 0.030 0.000 1.119 206 I CB 1.911 39.776 38.000 -0.224 0.000 1.289 206 I HN 0.580 nan 8.210 nan 0.000 0.438 207 E N 6.284 126.635 120.200 0.251 0.000 2.369 207 E HA 0.434 4.771 4.350 -0.021 0.000 0.270 207 E C -2.641 174.041 176.600 0.136 0.000 0.909 207 E CA -1.987 54.521 56.400 0.181 0.000 0.775 207 E CB 2.732 32.509 29.700 0.128 0.000 1.270 207 E HN 0.303 nan 8.360 nan 0.000 0.445 208 P HA -0.006 nan 4.420 nan 0.000 0.271 208 P C -0.926 176.408 177.300 0.057 0.000 1.220 208 P CA 0.067 63.078 63.100 -0.149 0.000 0.768 208 P CB 0.185 31.597 31.700 -0.481 0.000 0.848 209 F N 5.198 125.178 119.950 0.051 0.000 2.445 209 F HA 0.387 4.902 4.527 -0.020 0.000 0.359 209 F C -0.217 175.538 175.800 -0.074 0.000 1.101 209 F CA -0.473 57.519 58.000 -0.013 0.000 1.177 209 F CB 0.133 39.157 39.000 0.039 0.000 1.110 209 F HN 0.149 nan 8.300 nan 0.000 0.522 210 I N 6.100 126.194 120.570 -0.794 0.000 2.406 210 I HA 0.255 4.413 4.170 -0.021 0.000 0.290 210 I C -0.384 175.212 176.117 -0.868 0.000 0.999 210 I CA -0.665 60.245 61.300 -0.649 0.000 1.124 210 I CB 1.698 39.417 38.000 -0.468 0.000 1.289 210 I HN 0.535 nan 8.210 nan 0.000 0.441 211 Q N 3.456 122.916 119.800 -0.568 0.000 2.293 211 Q HA 0.422 4.749 4.340 -0.021 0.000 0.251 211 Q C 0.908 176.742 176.000 -0.277 0.000 0.930 211 Q CA 0.389 55.953 55.803 -0.398 0.000 0.893 211 Q CB 1.310 29.962 28.738 -0.143 0.000 1.215 211 Q HN 0.975 nan 8.270 nan 0.000 0.425 212 G N 1.246 109.910 108.800 -0.226 0.000 2.160 212 G HA2 -0.239 3.709 3.960 -0.021 0.000 0.244 212 G HA3 -0.239 3.709 3.960 -0.021 0.000 0.244 212 G C -0.206 174.580 174.900 -0.191 0.000 1.022 212 G CA 0.190 45.192 45.100 -0.163 0.000 0.741 212 G HN 0.520 nan 8.290 nan 0.000 0.508 213 V N 0.757 120.502 119.914 -0.281 0.000 2.530 213 V HA 0.481 4.588 4.120 -0.021 0.000 0.282 213 V C 0.748 176.712 176.094 -0.218 0.000 1.048 213 V CA -0.835 61.292 62.300 -0.288 0.000 0.997 213 V CB 0.812 32.332 31.823 -0.505 0.000 0.987 213 V HN 0.266 nan 8.190 nan 0.000 0.477 214 K N 5.972 126.276 120.400 -0.160 0.000 2.322 214 K HA 0.290 4.598 4.320 -0.021 0.000 0.283 214 K C -0.383 176.043 176.600 -0.290 0.000 1.042 214 K CA 0.034 56.164 56.287 -0.261 0.000 0.958 214 K CB 0.921 33.287 32.500 -0.222 0.000 0.984 214 K HN 0.714 nan 8.250 nan 0.000 0.473 215 E N 2.625 122.604 120.200 -0.367 0.000 2.134 215 E HA 0.255 4.593 4.350 -0.021 0.000 0.278 215 E C -1.137 175.215 176.600 -0.415 0.000 0.959 215 E CA -0.457 55.849 56.400 -0.156 0.000 0.783 215 E CB 0.908 30.631 29.700 0.038 0.000 1.095 215 E HN 0.366 nan 8.360 nan 0.000 0.399 216 Y N 1.882 122.310 120.300 0.214 0.000 2.373 216 Y HA 0.331 4.870 4.550 -0.018 0.000 0.336 216 Y C -0.121 175.908 175.900 0.215 0.000 0.979 216 Y CA -1.345 56.865 58.100 0.182 0.000 1.080 216 Y CB 1.517 40.069 38.460 0.155 0.000 1.190 216 Y HN 0.402 nan 8.280 nan 0.000 0.446 217 N N 3.832 122.706 118.700 0.290 0.000 2.443 217 N HA 0.488 5.216 4.740 -0.021 0.000 0.295 217 N C -1.390 174.232 175.510 0.186 0.000 1.076 217 N CA -0.590 52.571 53.050 0.185 0.000 0.919 217 N CB 2.336 40.878 38.487 0.092 0.000 1.176 217 N HN 0.613 nan 8.380 nan 0.000 0.487 218 L N 1.343 122.702 121.223 0.228 0.000 2.404 218 L HA 0.629 4.956 4.340 -0.021 0.000 0.272 218 L C -0.527 176.458 176.870 0.190 0.000 0.980 218 L CA -0.625 54.322 54.840 0.178 0.000 0.836 218 L CB 1.412 43.641 42.059 0.282 0.000 1.238 218 L HN 0.581 nan 8.230 nan 0.000 0.408 219 A N 3.166 125.996 122.820 0.017 0.000 2.252 219 A HA 0.974 5.281 4.320 -0.021 0.000 0.305 219 A C 0.058 177.653 177.584 0.020 0.000 1.097 219 A CA 0.227 52.337 52.037 0.123 0.000 0.849 219 A CB 1.481 20.510 19.000 0.049 0.000 1.142 219 A HN 0.899 nan 8.150 nan 0.000 0.499 220 G N -2.096 106.931 108.800 0.377 0.000 2.316 220 G HA2 0.572 4.519 3.960 -0.021 0.000 0.296 220 G HA3 0.572 4.519 3.960 -0.021 0.000 0.296 220 G C -0.833 174.341 174.900 0.457 0.000 1.399 220 G CA 0.120 45.371 45.100 0.251 0.000 0.833 220 G HN 2.269 nan 8.290 nan 0.000 0.565 221 C N -1.082 118.310 119.300 0.153 0.000 3.288 221 C HA 0.900 5.347 4.460 -0.021 0.000 0.318 221 C C -0.578 174.185 174.990 -0.379 0.000 1.356 221 C CA -1.352 57.687 59.018 0.034 0.000 1.359 221 C CB 1.312 29.111 27.740 0.098 0.000 1.688 221 C HN 1.054 nan 8.230 nan 0.000 0.467 222 K N 1.015 121.078 120.400 -0.562 0.000 2.227 222 K HA 0.759 5.067 4.320 -0.021 0.000 0.280 222 K C -1.222 175.159 176.600 -0.364 0.000 1.041 222 K CA -0.338 55.493 56.287 -0.760 0.000 0.905 222 K CB 0.489 32.499 32.500 -0.817 0.000 1.068 222 K HN 0.685 nan 8.250 nan 0.000 0.470 223 I N 6.612 126.973 120.570 -0.349 0.000 2.420 223 I HA 0.199 4.357 4.170 -0.021 0.000 0.282 223 I C -0.025 175.977 176.117 -0.193 0.000 1.019 223 I CA -0.740 60.432 61.300 -0.214 0.000 1.130 223 I CB 1.292 39.191 38.000 -0.170 0.000 1.262 223 I HN 0.782 nan 8.210 nan 0.000 0.454 224 K N 4.024 124.331 120.400 -0.156 0.000 1.979 224 K HA -0.294 4.013 4.320 -0.021 0.000 0.143 224 K C 0.558 177.061 176.600 -0.161 0.000 1.185 224 K CA 1.278 57.487 56.287 -0.130 0.000 0.336 224 K CB -0.772 31.667 32.500 -0.102 0.000 0.680 224 K HN 0.500 nan 8.250 nan 0.000 0.783 225 K N 2.197 122.516 120.400 -0.135 0.000 2.437 225 K HA 0.127 4.435 4.320 -0.021 0.000 0.205 225 K C -0.702 175.813 176.600 -0.142 0.000 1.026 225 K CA 0.058 56.271 56.287 -0.124 0.000 1.153 225 K CB 0.348 32.810 32.500 -0.063 0.000 0.863 225 K HN 0.228 nan 8.250 nan 0.000 0.502 226 D N -0.479 119.795 120.400 -0.211 0.000 2.619 226 D HA 0.208 4.836 4.640 -0.021 0.000 0.241 226 D C -0.661 175.412 176.300 -0.378 0.000 1.087 226 D CA -0.514 53.373 54.000 -0.188 0.000 0.851 226 D CB 1.354 42.090 40.800 -0.105 0.000 1.474 226 D HN -0.160 nan 8.370 nan 0.000 0.478 227 F N 0.667 120.443 119.950 -0.289 0.000 2.384 227 F HA 0.256 4.770 4.527 -0.021 0.000 0.338 227 F C 0.817 176.265 175.800 -0.587 0.000 1.103 227 F CA -0.647 57.010 58.000 -0.572 0.000 1.157 227 F CB 1.049 39.498 39.000 -0.918 0.000 1.167 227 F HN 0.156 nan 8.300 nan 0.000 0.529 228 C N 6.430 125.491 119.300 -0.398 0.000 2.291 228 C HA 0.619 5.067 4.460 -0.021 0.000 0.322 228 C C -0.472 174.396 174.990 -0.202 0.000 1.205 228 C CA -1.049 57.849 59.018 -0.201 0.000 1.495 228 C CB -1.694 26.001 27.740 -0.074 0.000 2.127 228 C HN 0.671 nan 8.230 nan 0.000 0.452 229 F N 3.928 123.864 119.950 -0.024 0.000 2.403 229 F HA 0.549 5.057 4.527 -0.032 0.000 0.326 229 F C 1.175 176.807 175.800 -0.280 0.000 1.081 229 F CA -0.075 57.820 58.000 -0.176 0.000 1.041 229 F CB 1.647 40.484 39.000 -0.271 0.000 1.234 229 F HN 0.672 nan 8.300 nan 0.000 0.503 230 S N 0.820 116.301 115.700 -0.365 0.000 2.738 230 S HA 0.480 4.937 4.470 -0.021 0.000 0.284 230 S C -0.835 173.530 174.600 -0.392 0.000 1.146 230 S CA -0.739 56.975 58.200 -0.810 0.000 0.997 230 S CB 0.528 62.966 63.200 -1.269 0.000 1.081 230 S HN 0.392 nan 8.310 nan 0.000 0.553 231 Y N 0.232 120.334 120.300 -0.329 0.000 2.457 231 Y HA 0.287 4.826 4.550 -0.018 0.000 0.341 231 Y C 0.572 176.287 175.900 -0.310 0.000 1.240 231 Y CA -0.198 57.739 58.100 -0.273 0.000 1.437 231 Y CB 0.107 38.434 38.460 -0.223 0.000 1.328 231 Y HN 0.438 nan 8.280 nan 0.000 0.588 232 I N 2.379 122.859 120.570 -0.150 0.000 2.452 232 I HA 0.058 4.215 4.170 -0.021 0.000 0.287 232 I C 0.251 176.395 176.117 0.045 0.000 1.079 232 I CA 0.077 61.306 61.300 -0.117 0.000 1.387 232 I CB 0.345 38.182 38.000 -0.271 0.000 1.404 232 I HN 0.578 nan 8.210 nan 0.000 0.522 233 E N 6.544 126.790 120.200 0.077 0.000 2.266 233 E HA 0.221 4.558 4.350 -0.021 0.000 0.277 233 E C -0.735 176.037 176.600 0.288 0.000 1.018 233 E CA -0.589 55.928 56.400 0.195 0.000 0.840 233 E CB 1.083 30.832 29.700 0.082 0.000 1.082 233 E HN 0.534 nan 8.360 nan 0.000 0.395 234 E N 5.423 125.814 120.200 0.318 0.000 2.256 234 E HA 0.193 4.531 4.350 -0.021 0.000 0.243 234 E C -1.862 174.837 176.600 0.164 0.000 0.925 234 E CA -2.226 54.306 56.400 0.222 0.000 0.748 234 E CB 0.988 30.814 29.700 0.210 0.000 1.206 234 E HN 0.405 nan 8.360 nan 0.000 0.428 235 P HA -0.118 nan 4.420 nan 0.000 0.221 235 P C 0.442 177.801 177.300 0.097 0.000 1.145 235 P CA 1.022 64.207 63.100 0.141 0.000 0.795 235 P CB 0.443 32.212 31.700 0.115 0.000 0.775 236 N N -1.219 117.520 118.700 0.066 0.000 2.250 236 N HA 0.037 4.764 4.740 -0.021 0.000 0.190 236 N C 1.347 176.871 175.510 0.023 0.000 1.116 236 N CA 0.315 53.389 53.050 0.039 0.000 0.881 236 N CB 0.236 38.738 38.487 0.025 0.000 1.006 236 N HN 0.081 nan 8.380 nan 0.000 0.491 237 K N -0.048 120.369 120.400 0.028 0.000 2.348 237 K HA 0.201 4.509 4.320 -0.021 0.000 0.194 237 K C -0.086 176.506 176.600 -0.012 0.000 1.052 237 K CA 0.181 56.472 56.287 0.007 0.000 1.004 237 K CB 0.654 33.161 32.500 0.011 0.000 0.873 237 K HN 0.014 nan 8.250 nan 0.000 0.523 238 Q N 0.783 120.596 119.800 0.023 0.000 2.489 238 Q HA -0.133 4.195 4.340 -0.021 0.000 0.259 238 Q C -0.441 175.426 176.000 -0.221 0.000 0.934 238 Q CA 0.739 56.530 55.803 -0.019 0.000 1.131 238 Q CB -0.792 27.907 28.738 -0.065 0.000 1.472 238 Q HN 0.228 nan 8.270 nan 0.000 0.560 239 E N -0.411 119.722 120.200 -0.111 0.000 2.250 239 E HA 0.455 4.793 4.350 -0.021 0.000 0.269 239 E C -0.651 176.004 176.600 0.093 0.000 1.018 239 E CA -0.285 55.998 56.400 -0.195 0.000 0.873 239 E CB 0.725 30.384 29.700 -0.070 0.000 1.134 239 E HN -0.019 nan 8.360 nan 0.000 0.403 240 F N 1.719 121.650 119.950 -0.031 0.000 2.493 240 F HA 0.431 4.946 4.527 -0.020 0.000 0.329 240 F C -0.014 175.731 175.800 -0.093 0.000 1.126 240 F CA -0.974 56.992 58.000 -0.058 0.000 0.937 240 F CB 0.698 39.612 39.000 -0.142 0.000 1.146 240 F HN 0.118 nan 8.300 nan 0.000 0.442 241 L N 3.208 124.518 121.223 0.144 0.000 2.346 241 L HA 0.576 4.904 4.340 -0.021 0.000 0.276 241 L C -0.401 176.482 176.870 0.021 0.000 1.006 241 L CA -0.675 54.181 54.840 0.026 0.000 0.817 241 L CB 2.017 44.039 42.059 -0.060 0.000 1.272 241 L HN 0.446 nan 8.230 nan 0.000 0.421 242 D N 0.698 121.148 120.400 0.084 0.000 2.467 242 D HA 0.469 5.096 4.640 -0.021 0.000 0.245 242 D C -0.998 175.193 176.300 -0.182 0.000 1.038 242 D CA -0.407 53.638 54.000 0.075 0.000 1.038 242 D CB 1.947 43.063 40.800 0.527 0.000 1.278 242 D HN 0.051 nan 8.370 nan 0.000 0.564 243 F N 0.930 120.861 119.950 -0.031 0.000 2.382 243 F HA 0.288 4.809 4.527 -0.010 0.000 0.331 243 F C 1.312 177.110 175.800 -0.004 0.000 1.121 243 F CA -0.249 57.715 58.000 -0.059 0.000 1.183 243 F CB 0.694 39.626 39.000 -0.114 0.000 1.207 243 F HN -0.064 nan 8.300 nan 0.000 0.555 244 K N 1.548 122.070 120.400 0.203 0.000 2.270 244 K HA 0.192 4.500 4.320 -0.021 0.000 0.276 244 K C -0.753 175.949 176.600 0.171 0.000 1.023 244 K CA -0.392 55.983 56.287 0.147 0.000 0.955 244 K CB 0.556 33.117 32.500 0.103 0.000 0.975 244 K HN 0.562 nan 8.250 nan 0.000 0.471 245 Q N 2.664 122.549 119.800 0.142 0.000 2.290 245 Q HA 0.232 4.560 4.340 -0.021 0.000 0.259 245 Q C -0.032 176.073 176.000 0.176 0.000 0.941 245 Q CA -0.840 55.059 55.803 0.161 0.000 0.912 245 Q CB 1.703 30.341 28.738 -0.167 0.000 1.244 245 Q HN 0.288 nan 8.270 nan 0.000 0.441 246 K N 1.280 121.860 120.400 0.301 0.000 2.305 246 K HA -0.016 4.291 4.320 -0.021 0.000 0.199 246 K C 0.422 177.169 176.600 0.244 0.000 1.047 246 K CA 0.600 57.008 56.287 0.202 0.000 0.976 246 K CB 0.241 32.823 32.500 0.136 0.000 0.765 246 K HN 0.713 nan 8.250 nan 0.000 0.474 247 Y N 0.748 121.065 120.300 0.028 0.000 2.880 247 Y HA 0.439 4.983 4.550 -0.011 0.000 0.386 247 Y C -0.281 175.653 175.900 0.056 0.000 1.172 247 Y CA -1.923 56.196 58.100 0.031 0.000 1.770 247 Y CB -1.294 37.183 38.460 0.028 0.000 1.809 247 Y HN -0.253 nan 8.280 nan 0.000 0.472 248 L N 3.102 124.310 121.223 -0.026 0.000 2.410 248 L HA 0.160 4.487 4.340 -0.021 0.000 0.273 248 L C 0.282 177.140 176.870 -0.021 0.000 1.152 248 L CA 0.318 55.126 54.840 -0.053 0.000 0.855 248 L CB 0.580 42.563 42.059 -0.127 0.000 1.129 248 L HN 0.483 nan 8.230 nan 0.000 0.463 249 D N 2.208 122.649 120.400 0.069 0.000 2.891 249 D HA 0.224 4.852 4.640 -0.021 0.000 0.332 249 D C -0.571 175.841 176.300 0.186 0.000 1.369 249 D CA -0.302 53.747 54.000 0.081 0.000 0.827 249 D CB 0.013 40.850 40.800 0.060 0.000 1.141 249 D HN 0.183 nan 8.370 nan 0.000 0.464 250 F N -1.877 118.054 119.950 -0.032 0.000 2.665 250 F HA 0.687 5.200 4.527 -0.023 0.000 0.308 250 F C -1.292 174.499 175.800 -0.014 0.000 1.112 250 F CA -1.198 56.790 58.000 -0.020 0.000 0.972 250 F CB 1.201 40.188 39.000 -0.021 0.000 1.295 250 F HN -0.245 nan 8.300 nan 0.000 0.440 251 S N 2.858 118.495 115.700 -0.105 0.000 2.452 251 S HA 0.362 4.819 4.470 -0.021 0.000 0.284 251 S C -0.166 174.383 174.600 -0.085 0.000 1.171 251 S CA -0.739 57.341 58.200 -0.201 0.000 1.064 251 S CB 0.613 63.775 63.200 -0.064 0.000 0.967 251 S HN 0.741 nan 8.310 nan 0.000 0.484 252 R N 2.713 123.070 120.500 -0.239 0.000 2.421 252 R HA 0.022 4.350 4.340 -0.021 0.000 0.305 252 R C 0.175 176.514 176.300 0.065 0.000 1.039 252 R CA 0.222 56.348 56.100 0.044 0.000 1.003 252 R CB 0.029 30.314 30.300 -0.026 0.000 0.959 252 R HN 0.734 nan 8.270 nan 0.000 0.427 253 N N 3.080 121.851 118.700 0.118 0.000 2.177 253 N HA 0.027 4.755 4.740 -0.021 0.000 0.218 253 N C -1.063 174.482 175.510 0.058 0.000 1.182 253 N CA -0.401 52.690 53.050 0.069 0.000 0.882 253 N CB 0.463 38.989 38.487 0.065 0.000 1.052 253 N HN 0.575 nan 8.380 nan 0.000 0.519 254 K N -1.281 119.161 120.400 0.071 0.000 2.444 254 K HA 0.788 5.096 4.320 -0.021 0.000 0.252 254 K C -0.922 175.707 176.600 0.048 0.000 0.993 254 K CA -1.188 55.129 56.287 0.050 0.000 0.847 254 K CB 1.569 34.097 32.500 0.046 0.000 1.340 254 K HN -0.067 nan 8.250 nan 0.000 0.446 255 A N 2.615 125.454 122.820 0.032 0.000 2.545 255 A HA 0.217 4.525 4.320 -0.021 0.000 0.253 255 A C -1.617 175.989 177.584 0.036 0.000 1.074 255 A CA -0.764 51.289 52.037 0.028 0.000 0.760 255 A CB -0.955 18.055 19.000 0.017 0.000 1.005 255 A HN 0.625 nan 8.150 nan 0.000 0.506 256 P HA 0.225 nan 4.420 nan 0.000 0.272 256 P C -0.625 176.696 177.300 0.035 0.000 1.254 256 P CA -0.109 63.024 63.100 0.054 0.000 0.795 256 P CB 0.443 32.176 31.700 0.055 0.000 1.022 257 K N -0.688 119.733 120.400 0.037 0.000 2.221 257 K HA 0.725 5.033 4.320 -0.021 0.000 0.243 257 K C -0.492 176.116 176.600 0.012 0.000 0.968 257 K CA -1.182 55.116 56.287 0.018 0.000 0.846 257 K CB 1.288 33.797 32.500 0.016 0.000 1.141 257 K HN 0.368 nan 8.250 nan 0.000 0.434 258 A N 1.292 124.113 122.820 0.001 0.000 2.376 258 A HA 0.300 4.608 4.320 -0.021 0.000 0.298 258 A C -0.215 177.360 177.584 -0.014 0.000 1.271 258 A CA -0.162 51.873 52.037 -0.003 0.000 0.926 258 A CB -0.249 18.750 19.000 -0.002 0.000 1.141 258 A HN 0.621 nan 8.150 nan 0.000 0.539 259 S N 2.512 118.197 115.700 -0.025 0.000 2.599 259 S HA 0.779 5.237 4.470 -0.021 0.000 0.287 259 S C -0.394 174.158 174.600 -0.080 0.000 1.105 259 S CA -0.782 57.381 58.200 -0.062 0.000 0.899 259 S CB 0.710 63.885 63.200 -0.042 0.000 1.100 259 S HN 0.653 nan 8.310 nan 0.000 0.482 260 L N 2.358 123.490 121.223 -0.151 0.000 2.431 260 L HA 0.594 4.921 4.340 -0.021 0.000 0.260 260 L C 0.832 177.641 176.870 -0.102 0.000 1.098 260 L CA -1.050 53.700 54.840 -0.149 0.000 0.800 260 L CB 0.596 42.478 42.059 -0.293 0.000 1.210 260 L HN 0.807 nan 8.230 nan 0.000 0.465 261 S N -0.728 114.929 115.700 -0.071 0.000 2.566 261 S HA 0.007 4.464 4.470 -0.021 0.000 0.280 261 S C 0.646 175.221 174.600 -0.041 0.000 1.343 261 S CA -0.075 58.100 58.200 -0.042 0.000 1.036 261 S CB 0.094 63.276 63.200 -0.030 0.000 0.866 261 S HN 0.709 nan 8.310 nan 0.000 0.526 262 N N 1.871 120.558 118.700 -0.020 0.000 2.149 262 N HA -0.118 4.610 4.740 -0.021 0.000 0.188 262 N C 2.016 177.510 175.510 -0.027 0.000 1.019 262 N CA 1.509 54.552 53.050 -0.011 0.000 0.857 262 N CB -0.523 37.962 38.487 -0.004 0.000 0.997 262 N HN 0.786 nan 8.380 nan 0.000 0.426 263 A N 0.791 123.592 122.820 -0.032 0.000 1.877 263 A HA -0.114 4.193 4.320 -0.021 0.000 0.216 263 A C 2.116 179.666 177.584 -0.057 0.000 1.186 263 A CA 1.138 53.151 52.037 -0.041 0.000 0.620 263 A CB -0.795 18.187 19.000 -0.031 0.000 0.822 263 A HN 0.269 nan 8.150 nan 0.000 0.443 264 L N 0.045 121.231 121.223 -0.062 0.000 2.056 264 L HA -0.093 4.234 4.340 -0.021 0.000 0.207 264 L C 2.129 178.930 176.870 -0.114 0.000 1.078 264 L CA 2.324 57.111 54.840 -0.088 0.000 0.749 264 L CB -0.792 41.211 42.059 -0.092 0.000 0.901 264 L HN 0.526 nan 8.230 nan 0.000 0.433 265 E N -0.665 119.485 120.200 -0.083 0.000 2.085 265 E HA -0.296 4.042 4.350 -0.021 0.000 0.194 265 E C 2.006 178.596 176.600 -0.016 0.000 0.994 265 E CA 1.321 57.735 56.400 0.024 0.000 0.801 265 E CB -0.038 29.752 29.700 0.150 0.000 0.743 265 E HN 0.510 nan 8.360 nan 0.000 0.453 266 E N 1.145 121.298 120.200 -0.079 0.000 2.072 266 E HA -0.207 4.131 4.350 -0.021 0.000 0.191 266 E C 1.899 178.404 176.600 -0.157 0.000 0.985 266 E CA 1.459 57.777 56.400 -0.135 0.000 0.801 266 E CB -0.004 29.637 29.700 -0.098 0.000 0.750 266 E HN 0.224 nan 8.360 nan 0.000 0.452 267 Q N -0.646 119.067 119.800 -0.145 0.000 2.046 267 Q HA -0.112 4.216 4.340 -0.021 0.000 0.200 267 Q C 2.043 177.889 176.000 -0.257 0.000 0.975 267 Q CA 1.261 56.961 55.803 -0.172 0.000 0.836 267 Q CB -0.151 28.496 28.738 -0.150 0.000 0.896 267 Q HN 0.233 nan 8.270 nan 0.000 0.428 268 L N 1.126 122.173 121.223 -0.294 0.000 2.043 268 L HA -0.241 4.086 4.340 -0.021 0.000 0.212 268 L C 1.996 178.716 176.870 -0.249 0.000 1.075 268 L CA 1.874 56.473 54.840 -0.402 0.000 0.752 268 L CB -0.544 41.380 42.059 -0.226 0.000 0.891 268 L HN 0.113 nan 8.230 nan 0.000 0.432 269 K N -1.243 118.989 120.400 -0.281 0.000 2.062 269 K HA -0.121 4.187 4.320 -0.021 0.000 0.205 269 K C 2.024 178.535 176.600 -0.149 0.000 1.051 269 K CA 0.761 56.808 56.287 -0.399 0.000 0.941 269 K CB 0.016 32.088 32.500 -0.714 0.000 0.719 269 K HN 0.204 nan 8.250 nan 0.000 0.440 270 E N 1.030 121.140 120.200 -0.150 0.000 2.051 270 E HA -0.154 4.184 4.350 -0.021 0.000 0.192 270 E C 1.732 178.304 176.600 -0.046 0.000 0.991 270 E CA 1.299 57.642 56.400 -0.095 0.000 0.799 270 E CB -0.352 29.287 29.700 -0.102 0.000 0.748 270 E HN 0.249 nan 8.360 nan 0.000 0.449 271 N N 0.412 119.070 118.700 -0.070 0.000 2.069 271 N HA -0.162 4.565 4.740 -0.021 0.000 0.191 271 N C 1.590 177.198 175.510 0.162 0.000 1.031 271 N CA 1.074 54.124 53.050 0.001 0.000 0.852 271 N CB -0.476 37.940 38.487 -0.117 0.000 1.018 271 N HN 0.078 nan 8.380 nan 0.000 0.423 272 F N 1.798 121.819 119.950 0.118 0.000 2.043 272 F HA -0.209 4.301 4.527 -0.029 0.000 0.297 272 F C 1.981 177.805 175.800 0.040 0.000 1.121 272 F CA 1.631 59.745 58.000 0.190 0.000 1.199 272 F CB -0.179 38.971 39.000 0.251 0.000 0.968 272 F HN -0.080 nan 8.300 nan 0.000 0.478 273 K N 0.344 120.811 120.400 0.112 0.000 2.044 273 K HA -0.242 4.066 4.320 -0.021 0.000 0.210 273 K C 2.035 178.655 176.600 0.033 0.000 1.049 273 K CA 2.260 58.408 56.287 -0.232 0.000 0.927 273 K CB -0.330 31.952 32.500 -0.363 0.000 0.713 273 K HN 0.428 nan 8.250 nan 0.000 0.443 274 K N 0.357 120.775 120.400 0.031 0.000 2.148 274 K HA -0.085 4.223 4.320 -0.021 0.000 0.204 274 K C 1.942 178.576 176.600 0.057 0.000 1.050 274 K CA 0.845 57.161 56.287 0.047 0.000 0.942 274 K CB -0.162 32.336 32.500 -0.003 0.000 0.724 274 K HN -0.059 nan 8.250 nan 0.000 0.446 275 L N 1.128 122.363 121.223 0.021 0.000 2.046 275 L HA -0.154 4.173 4.340 -0.021 0.000 0.208 275 L C 2.180 179.161 176.870 0.184 0.000 1.077 275 L CA 1.628 56.486 54.840 0.029 0.000 0.747 275 L CB -0.978 41.021 42.059 -0.101 0.000 0.896 275 L HN 0.368 nan 8.230 nan 0.000 0.432 276 Y N -0.560 119.732 120.300 -0.013 0.000 2.457 276 Y HA 0.031 4.570 4.550 -0.019 0.000 0.263 276 Y C 2.004 178.135 175.900 0.384 0.000 1.164 276 Y CA 0.406 58.596 58.100 0.149 0.000 1.274 276 Y CB 0.206 38.649 38.460 -0.029 0.000 1.097 276 Y HN 0.336 nan 8.280 nan 0.000 0.523 277 S N 1.264 117.270 115.700 0.510 0.000 1.804 277 S HA -0.429 4.029 4.470 -0.021 0.000 0.535 277 S C 0.942 175.762 174.600 0.367 0.000 0.917 277 S CA 2.435 60.880 58.200 0.409 0.000 3.364 277 S CB -1.155 62.229 63.200 0.306 0.000 2.342 277 S HN 0.635 nan 8.310 nan 0.000 0.586 278 D N 0.296 120.839 120.400 0.238 0.000 2.500 278 D HA 0.441 5.068 4.640 -0.021 0.000 0.218 278 D C 1.565 177.877 176.300 0.021 0.000 1.140 278 D CA 0.128 54.209 54.000 0.136 0.000 0.830 278 D CB 0.066 40.918 40.800 0.085 0.000 1.055 278 D HN 0.404 nan 8.370 nan 0.000 0.512 279 L N -0.557 120.652 121.223 -0.024 0.000 2.240 279 L HA 0.065 4.393 4.340 -0.021 0.000 0.211 279 L C 0.991 177.487 176.870 -0.623 0.000 1.106 279 L CA 0.815 55.470 54.840 -0.308 0.000 0.793 279 L CB -0.053 41.761 42.059 -0.407 0.000 0.927 279 L HN -0.016 nan 8.230 nan 0.000 0.446 280 F N -1.116 118.605 119.950 -0.382 0.000 2.693 280 F HA 0.105 4.619 4.527 -0.022 0.000 0.303 280 F C 0.509 176.022 175.800 -0.477 0.000 1.097 280 F CA -0.994 56.645 58.000 -0.601 0.000 1.330 280 F CB -0.275 38.105 39.000 -1.033 0.000 1.067 280 F HN -0.093 nan 8.300 nan 0.000 0.565 281 D N 0.902 121.248 120.400 -0.090 0.000 2.648 281 D HA 0.172 4.799 4.640 -0.021 0.000 0.229 281 D C 1.452 177.745 176.300 -0.010 0.000 1.119 281 D CA 1.744 55.790 54.000 0.077 0.000 0.850 281 D CB 0.488 41.300 40.800 0.021 0.000 1.169 281 D HN 0.477 nan 8.370 nan 0.000 0.489 282 G N 0.675 109.496 108.800 0.035 0.000 2.176 282 G HA2 -0.101 3.846 3.960 -0.021 0.000 0.253 282 G HA3 -0.101 3.846 3.960 -0.021 0.000 0.253 282 G C 0.322 175.223 174.900 0.001 0.000 0.979 282 G CA 0.359 45.427 45.100 -0.054 0.000 0.641 282 G HN 0.895 nan 8.290 nan 0.000 0.530 283 A N -0.388 122.500 122.820 0.114 0.000 2.337 283 A HA 0.853 5.161 4.320 -0.021 0.000 0.331 283 A C -0.172 177.584 177.584 0.286 0.000 1.137 283 A CA -0.668 51.473 52.037 0.173 0.000 0.807 283 A CB 1.079 20.193 19.000 0.189 0.000 1.250 283 A HN 0.671 nan 8.150 nan 0.000 0.468 284 I N 2.965 123.687 120.570 0.254 0.000 2.330 284 I HA 0.313 4.471 4.170 -0.021 0.000 0.286 284 I C -0.293 176.031 176.117 0.344 0.000 1.025 284 I CA -0.142 61.346 61.300 0.315 0.000 1.197 284 I CB 0.554 38.686 38.000 0.220 0.000 1.358 284 I HN 0.640 nan 8.210 nan 0.000 0.467 285 I N 3.581 124.406 120.570 0.425 0.000 2.750 285 I HA 0.640 4.798 4.170 -0.021 0.000 0.308 285 I C -0.440 175.890 176.117 0.356 0.000 1.016 285 I CA -0.863 60.605 61.300 0.281 0.000 1.098 285 I CB 1.934 39.950 38.000 0.026 0.000 1.279 285 I HN 0.507 nan 8.210 nan 0.000 0.454 286 R N 4.152 124.774 120.500 0.203 0.000 2.388 286 R HA 0.531 4.858 4.340 -0.021 0.000 0.314 286 R C -1.544 174.774 176.300 0.030 0.000 0.959 286 R CA -0.489 55.728 56.100 0.194 0.000 0.851 286 R CB 1.236 31.603 30.300 0.112 0.000 1.168 286 R HN 0.908 nan 8.270 nan 0.000 0.472 287 C N 3.092 122.410 119.300 0.029 0.000 2.527 287 C HA 0.313 4.761 4.460 -0.021 0.000 0.396 287 C C -0.355 174.337 174.990 -0.496 0.000 1.289 287 C CA -0.664 58.147 59.018 -0.346 0.000 2.047 287 C CB 0.375 27.816 27.740 -0.499 0.000 2.568 287 C HN 0.652 nan 8.230 nan 0.000 0.573 288 D N 2.082 122.129 120.400 -0.589 0.000 2.349 288 D HA 0.526 5.154 4.640 -0.021 0.000 0.232 288 D C -0.500 175.434 176.300 -0.610 0.000 1.071 288 D CA 0.097 53.831 54.000 -0.443 0.000 0.832 288 D CB 0.622 41.261 40.800 -0.268 0.000 1.086 288 D HN 0.340 nan 8.370 nan 0.000 0.504 289 F N 1.329 121.226 119.950 -0.089 0.000 2.507 289 F HA 0.554 5.072 4.527 -0.015 0.000 0.327 289 F C -0.001 175.786 175.800 -0.022 0.000 1.068 289 F CA -1.056 56.898 58.000 -0.077 0.000 0.965 289 F CB 1.278 40.335 39.000 0.095 0.000 1.192 289 F HN 0.086 nan 8.300 nan 0.000 0.476 290 F N 1.012 121.144 119.950 0.303 0.000 2.508 290 F HA 0.625 5.139 4.527 -0.020 0.000 0.325 290 F C -0.408 175.505 175.800 0.189 0.000 1.090 290 F CA -1.683 56.396 58.000 0.131 0.000 0.945 290 F CB 1.631 40.643 39.000 0.019 0.000 1.156 290 F HN -0.046 nan 8.300 nan 0.000 0.463 291 V N 4.788 124.883 119.914 0.301 0.000 2.384 291 V HA 0.467 4.574 4.120 -0.021 0.000 0.287 291 V C -0.247 175.916 176.094 0.114 0.000 1.020 291 V CA -0.574 61.871 62.300 0.242 0.000 0.850 291 V CB 1.575 33.549 31.823 0.252 0.000 0.987 291 V HN 0.546 nan 8.190 nan 0.000 0.436 292 I N 4.838 125.486 120.570 0.128 0.000 2.420 292 I HA 0.331 4.488 4.170 -0.021 0.000 0.282 292 I C 0.585 176.751 176.117 0.082 0.000 1.019 292 I CA -0.221 61.078 61.300 -0.002 0.000 1.130 292 I CB 1.361 39.218 38.000 -0.238 0.000 1.262 292 I HN 0.971 nan 8.210 nan 0.000 0.454 293 E N 5.945 126.165 120.200 0.034 0.000 2.440 293 E HA -0.352 3.985 4.350 -0.021 0.000 0.246 293 E C -0.172 176.467 176.600 0.065 0.000 1.165 293 E CA 1.004 57.431 56.400 0.044 0.000 0.726 293 E CB -1.749 27.969 29.700 0.031 0.000 1.271 293 E HN 0.926 nan 8.360 nan 0.000 0.397 294 N N -1.632 117.114 118.700 0.077 0.000 2.980 294 N HA -0.137 4.590 4.740 -0.021 0.000 0.213 294 N C -0.656 174.904 175.510 0.084 0.000 0.892 294 N CA 1.702 54.795 53.050 0.070 0.000 1.025 294 N CB -0.940 37.572 38.487 0.041 0.000 1.030 294 N HN 0.715 nan 8.380 nan 0.000 0.585 295 E N 0.968 121.252 120.200 0.139 0.000 2.231 295 E HA 0.501 4.839 4.350 -0.021 0.000 0.277 295 E C -0.108 176.614 176.600 0.203 0.000 0.999 295 E CA -0.631 55.855 56.400 0.143 0.000 0.827 295 E CB 1.967 31.749 29.700 0.138 0.000 1.101 295 E HN -0.084 nan 8.360 nan 0.000 0.393 296 V N 3.776 123.736 119.914 0.078 0.000 2.432 296 V HA 0.144 4.252 4.120 -0.021 0.000 0.271 296 V C -0.839 175.302 176.094 0.078 0.000 1.046 296 V CA -0.274 62.075 62.300 0.081 0.000 0.945 296 V CB -0.453 31.282 31.823 -0.147 0.000 0.992 296 V HN 0.535 nan 8.190 nan 0.000 0.471 297 Y N 3.947 124.340 120.300 0.154 0.000 2.446 297 Y HA 0.608 5.148 4.550 -0.017 0.000 0.338 297 Y C -0.065 175.974 175.900 0.232 0.000 1.055 297 Y CA -1.075 57.127 58.100 0.170 0.000 1.101 297 Y CB 1.882 40.459 38.460 0.196 0.000 1.221 297 Y HN 0.550 nan 8.280 nan 0.000 0.460 298 L N 2.526 123.912 121.223 0.273 0.000 2.276 298 L HA 0.385 4.712 4.340 -0.021 0.000 0.286 298 L C 0.511 177.300 176.870 -0.135 0.000 1.061 298 L CA 0.119 55.009 54.840 0.084 0.000 0.807 298 L CB 0.644 42.725 42.059 0.036 0.000 1.177 298 L HN 0.750 nan 8.230 nan 0.000 0.429 299 N N 2.688 121.123 118.700 -0.442 0.000 2.245 299 N HA 0.028 4.755 4.740 -0.021 0.000 0.185 299 N C -0.622 174.709 175.510 -0.299 0.000 1.036 299 N CA 1.361 54.090 53.050 -0.534 0.000 0.857 299 N CB 0.372 38.237 38.487 -1.037 0.000 1.015 299 N HN 0.804 nan 8.380 nan 0.000 0.436 300 E N -1.320 118.689 120.200 -0.318 0.000 2.429 300 E HA 0.282 4.619 4.350 -0.021 0.000 0.280 300 E C -1.293 175.161 176.600 -0.243 0.000 1.068 300 E CA -0.706 55.565 56.400 -0.216 0.000 0.837 300 E CB 0.881 30.492 29.700 -0.148 0.000 1.357 300 E HN -0.005 nan 8.360 nan 0.000 0.455 301 I N 1.412 121.881 120.570 -0.170 0.000 2.354 301 I HA 0.309 4.466 4.170 -0.021 0.000 0.292 301 I C -0.522 175.544 176.117 -0.084 0.000 0.989 301 I CA -0.821 60.362 61.300 -0.196 0.000 1.188 301 I CB 1.130 38.980 38.000 -0.250 0.000 1.342 301 I HN 0.341 nan 8.210 nan 0.000 0.457 302 N N 8.435 127.096 118.700 -0.065 0.000 2.706 302 N HA 0.221 4.949 4.740 -0.021 0.000 0.240 302 N C -2.157 173.402 175.510 0.081 0.000 1.039 302 N CA -1.272 51.798 53.050 0.034 0.000 0.888 302 N CB 1.809 40.317 38.487 0.035 0.000 1.128 302 N HN 0.394 nan 8.380 nan 0.000 0.512 303 P HA 0.059 nan 4.420 nan 0.000 0.229 303 P C 0.322 177.754 177.300 0.219 0.000 1.160 303 P CA 0.751 63.973 63.100 0.204 0.000 0.777 303 P CB 0.695 32.585 31.700 0.316 0.000 0.814 304 I N 1.968 122.676 120.570 0.230 0.000 2.750 304 I HA 0.274 4.431 4.170 -0.021 0.000 0.279 304 I C -2.397 173.930 176.117 0.350 0.000 1.206 304 I CA -2.631 58.835 61.300 0.277 0.000 1.101 304 I CB 1.550 39.701 38.000 0.252 0.000 1.431 304 I HN -0.192 nan 8.210 nan 0.000 0.551 305 P HA 0.072 nan 4.420 nan 0.000 0.272 305 P C 0.453 177.870 177.300 0.195 0.000 1.240 305 P CA 0.001 63.203 63.100 0.170 0.000 0.791 305 P CB 0.620 32.407 31.700 0.146 0.000 0.978 306 G N 0.420 109.218 108.800 -0.003 0.000 2.272 306 G HA2 0.146 4.093 3.960 -0.021 0.000 0.247 306 G HA3 0.146 4.093 3.960 -0.021 0.000 0.247 306 G C 0.404 175.417 174.900 0.189 0.000 1.272 306 G CA 0.010 45.098 45.100 -0.020 0.000 0.921 306 G HN 0.542 nan 8.290 nan 0.000 0.495 307 S N 0.435 116.275 115.700 0.234 0.000 3.533 307 S HA -0.207 4.251 4.470 -0.021 0.000 0.347 307 S C 1.287 175.935 174.600 0.080 0.000 1.101 307 S CA 0.675 58.973 58.200 0.163 0.000 1.009 307 S CB -1.123 62.175 63.200 0.164 0.000 0.916 307 S HN 1.600 nan 8.310 nan 0.000 0.496 308 L N -2.322 118.994 121.223 0.154 0.000 3.970 308 L HA -0.322 4.006 4.340 -0.021 0.000 0.425 308 L C 1.147 178.056 176.870 0.065 0.000 1.162 308 L CA 1.596 56.522 54.840 0.143 0.000 0.968 308 L CB -1.825 40.347 42.059 0.189 0.000 1.896 308 L HN 1.717 nan 8.230 nan 0.000 1.006 309 A N -1.116 121.716 122.820 0.019 0.000 2.704 309 A HA -0.334 3.973 4.320 -0.021 0.000 0.299 309 A C 1.397 178.775 177.584 -0.343 0.000 1.507 309 A CA 1.561 53.464 52.037 -0.223 0.000 0.776 309 A CB -2.034 16.913 19.000 -0.089 0.000 1.027 309 A HN 1.094 nan 8.150 nan 0.000 0.475 310 N N -0.437 118.014 118.700 -0.416 0.000 2.270 310 N HA -0.115 4.613 4.740 -0.021 0.000 0.181 310 N C 1.367 176.777 175.510 -0.167 0.000 1.016 310 N CA 1.831 54.456 53.050 -0.708 0.000 0.870 310 N CB -0.727 36.899 38.487 -1.435 0.000 0.979 310 N HN 1.062 nan 8.380 nan 0.000 0.431 311 Y N -0.830 119.435 120.300 -0.058 0.000 2.680 311 Y HA 0.276 4.815 4.550 -0.019 0.000 0.303 311 Y C 1.172 177.060 175.900 -0.020 0.000 1.166 311 Y CA 0.056 58.175 58.100 0.032 0.000 1.344 311 Y CB -0.231 38.274 38.460 0.074 0.000 1.002 311 Y HN 0.051 nan 8.280 nan 0.000 0.537 312 L N -0.925 120.018 121.223 -0.467 0.000 2.640 312 L HA 0.262 4.589 4.340 -0.021 0.000 0.230 312 L C -0.417 176.329 176.870 -0.206 0.000 1.123 312 L CA -0.200 54.340 54.840 -0.502 0.000 0.900 312 L CB 0.080 41.684 42.059 -0.758 0.000 1.146 312 L HN 0.098 nan 8.230 nan 0.000 0.484 313 F N -0.382 119.594 119.950 0.044 0.000 2.432 313 F HA 0.202 4.716 4.527 -0.022 0.000 0.329 313 F C 1.406 177.334 175.800 0.214 0.000 1.076 313 F CA -0.424 57.653 58.000 0.129 0.000 1.018 313 F CB 1.090 40.214 39.000 0.207 0.000 1.201 313 F HN -0.202 nan 8.300 nan 0.000 0.489 314 D N 0.050 120.658 120.400 0.346 0.000 2.084 314 D HA -0.135 4.492 4.640 -0.021 0.000 0.199 314 D C 0.014 176.470 176.300 0.260 0.000 0.981 314 D CA 1.595 55.777 54.000 0.303 0.000 0.841 314 D CB 0.133 41.042 40.800 0.182 0.000 0.997 314 D HN 0.371 nan 8.370 nan 0.000 0.454 315 D N -0.640 119.895 120.400 0.225 0.000 2.446 315 D HA 0.019 4.647 4.640 -0.021 0.000 0.251 315 D C 0.422 176.824 176.300 0.170 0.000 1.137 315 D CA -0.523 53.587 54.000 0.183 0.000 0.890 315 D CB 0.324 41.190 40.800 0.110 0.000 1.071 315 D HN -0.048 nan 8.370 nan 0.000 0.528 316 F N 3.928 123.913 119.950 0.057 0.000 2.146 316 F HA -0.087 4.427 4.527 -0.022 0.000 0.298 316 F C 1.887 177.622 175.800 -0.109 0.000 1.096 316 F CA 1.284 59.236 58.000 -0.080 0.000 1.275 316 F CB 0.377 39.356 39.000 -0.034 0.000 1.008 316 F HN 0.204 nan 8.300 nan 0.000 0.480 317 K N -0.411 119.968 120.400 -0.036 0.000 2.097 317 K HA -0.136 4.171 4.320 -0.021 0.000 0.206 317 K C 1.855 178.378 176.600 -0.129 0.000 1.049 317 K CA 1.982 58.208 56.287 -0.102 0.000 0.933 317 K CB -0.636 31.896 32.500 0.054 0.000 0.717 317 K HN 0.271 nan 8.250 nan 0.000 0.442 318 T N 0.601 115.110 114.554 -0.076 0.000 2.812 318 T HA -0.098 4.239 4.350 -0.021 0.000 0.264 318 T C 2.018 176.635 174.700 -0.137 0.000 1.042 318 T CA 1.576 63.637 62.100 -0.065 0.000 1.140 318 T CB -0.378 68.482 68.868 -0.012 0.000 0.870 318 T HN 0.219 nan 8.240 nan 0.000 0.445 319 T N 2.607 117.033 114.554 -0.212 0.000 2.684 319 T HA 0.008 4.345 4.350 -0.021 0.000 0.267 319 T C 1.905 176.366 174.700 -0.399 0.000 1.036 319 T CA 0.763 62.683 62.100 -0.300 0.000 1.148 319 T CB -0.496 68.125 68.868 -0.411 0.000 0.863 319 T HN 0.165 nan 8.240 nan 0.000 0.436 320 L N 0.798 121.654 121.223 -0.613 0.000 1.970 320 L HA -0.182 4.145 4.340 -0.021 0.000 0.212 320 L C 2.795 179.536 176.870 -0.214 0.000 1.071 320 L CA 2.082 56.578 54.840 -0.574 0.000 0.751 320 L CB -0.495 41.055 42.059 -0.849 0.000 0.889 320 L HN 0.288 nan 8.230 nan 0.000 0.432 321 E N 0.576 120.717 120.200 -0.098 0.000 2.070 321 E HA -0.257 4.080 4.350 -0.021 0.000 0.197 321 E C 1.792 178.372 176.600 -0.034 0.000 1.004 321 E CA 1.944 58.363 56.400 0.032 0.000 0.805 321 E CB -0.164 29.546 29.700 0.017 0.000 0.744 321 E HN 0.438 nan 8.360 nan 0.000 0.451 322 N N -0.015 118.637 118.700 -0.081 0.000 2.244 322 N HA -0.126 4.601 4.740 -0.021 0.000 0.183 322 N C 1.732 177.188 175.510 -0.091 0.000 1.016 322 N CA 1.031 54.031 53.050 -0.083 0.000 0.866 322 N CB -0.407 38.027 38.487 -0.088 0.000 0.980 322 N HN 0.222 nan 8.380 nan 0.000 0.430 323 L N 1.325 122.482 121.223 -0.110 0.000 2.005 323 L HA 0.011 4.339 4.340 -0.021 0.000 0.207 323 L C 2.167 179.001 176.870 -0.062 0.000 1.072 323 L CA 1.520 56.300 54.840 -0.099 0.000 0.744 323 L CB -1.078 40.907 42.059 -0.124 0.000 0.895 323 L HN 0.120 nan 8.230 nan 0.000 0.433 324 A N -1.007 121.802 122.820 -0.018 0.000 1.903 324 A HA -0.305 4.003 4.320 -0.021 0.000 0.219 324 A C 2.189 179.751 177.584 -0.036 0.000 1.191 324 A CA 2.059 54.113 52.037 0.028 0.000 0.638 324 A CB -0.746 18.347 19.000 0.155 0.000 0.823 324 A HN 0.633 nan 8.150 nan 0.000 0.451 325 Q N -0.035 119.731 119.800 -0.056 0.000 2.124 325 Q HA -0.144 4.184 4.340 -0.021 0.000 0.202 325 Q C 2.482 178.439 176.000 -0.072 0.000 0.977 325 Q CA 1.941 57.699 55.803 -0.075 0.000 0.850 325 Q CB -0.617 28.074 28.738 -0.078 0.000 0.901 325 Q HN 0.864 nan 8.270 nan 0.000 0.429 326 S N -0.667 114.990 115.700 -0.071 0.000 2.522 326 S HA 0.046 4.504 4.470 -0.021 0.000 0.227 326 S C 1.056 175.613 174.600 -0.071 0.000 0.986 326 S CA -0.138 58.019 58.200 -0.073 0.000 0.929 326 S CB -0.216 62.934 63.200 -0.084 0.000 0.769 326 S HN 0.164 nan 8.310 nan 0.000 0.529 327 L N 2.766 123.946 121.223 -0.071 0.000 2.426 327 L HA 0.367 4.694 4.340 -0.021 0.000 0.271 327 L C -1.625 175.204 176.870 -0.069 0.000 1.169 327 L CA -1.674 53.120 54.840 -0.077 0.000 0.836 327 L CB -0.068 41.939 42.059 -0.087 0.000 1.112 327 L HN 0.226 nan 8.230 nan 0.000 0.465 328 P HA 0.000 nan 4.420 nan 0.000 0.216 328 P CA 0.000 63.066 63.100 -0.056 0.000 0.800 328 P CB 0.000 31.668 31.700 -0.053 0.000 0.726