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 1ja0_1_B DATA FIRST_RESID 242 DATA SEQUENCE IRQYELVVHE DMDVAKVYTG EMGRLKSYEN QKPPFDAKNP FLAAVTANRK DATA SEQUENCE LNQGTERHLM HLELDISDSK IRYESGDHVA VYPANDSALV NQIGEILGAD DATA SEQUENCE LDVIMSLNNL DEESNKKHPF PCPTTYRTAL TYYLDITNPP RTNVLYELAQ DATA SEQUENCE YASEPSEQEH LHKMASSSGE GKELYLSWVV EARRHILAIL QDYPSLRPPI DATA SEQUENCE DHLCELLPRL QARYYSIASS SKVHPNSVHI CAVAVEYEAK SGRVNKGVAT DATA SEQUENCE SWLRAKEPAX XXGGRALVPM FVRKSQFRLP FKSTTPVIMV GPGTGIAPFM DATA SEQUENCE GFIQERAWLR EQGKEVGETL LYYGCRRSDE DYLYREELAR FHKDGALTQL DATA SEQUENCE NVAFSREQAH KVYVQHLLKR DREHLWKLIH EGGAHIYVCG DARNMAKDVQ DATA SEQUENCE NTFYDIVAEF GPMEHTQAVD YVKKLMTKGR YSLDV 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 242 I HA 0.000 nan 4.170 nan 0.000 0.288 242 I C 0.000 176.109 176.117 -0.014 0.000 1.063 242 I CA 0.000 61.286 61.300 -0.024 0.000 1.566 242 I CB 0.000 37.978 38.000 -0.037 0.000 1.214 243 R N 3.632 124.113 120.500 -0.032 0.000 2.822 243 R HA 0.260 4.600 4.340 -0.001 0.000 0.277 243 R C 0.274 176.553 176.300 -0.034 0.000 1.102 243 R CA 0.717 56.790 56.100 -0.044 0.000 1.207 243 R CB 0.599 30.843 30.300 -0.093 0.000 1.139 243 R HN 0.701 nan 8.270 nan 0.000 0.557 244 Q N -0.722 119.070 119.800 -0.014 0.000 2.215 244 Q HA 0.227 4.567 4.340 -0.001 0.000 0.257 244 Q C -1.258 174.587 176.000 -0.259 0.000 0.792 244 Q CA 0.513 56.252 55.803 -0.108 0.000 0.958 244 Q CB 0.572 29.288 28.738 -0.037 0.000 1.158 244 Q HN 0.558 nan 8.270 nan 0.000 0.490 245 Y N 0.154 120.438 120.300 -0.028 0.000 2.553 245 Y HA 0.496 5.045 4.550 -0.001 0.000 0.347 245 Y C -0.917 174.956 175.900 -0.044 0.000 1.019 245 Y CA -1.163 56.915 58.100 -0.037 0.000 1.032 245 Y CB 2.008 40.441 38.460 -0.044 0.000 1.284 245 Y HN -0.027 nan 8.280 nan 0.000 0.466 246 E N 2.346 122.629 120.200 0.139 0.000 2.171 246 E HA 0.457 4.806 4.350 -0.001 0.000 0.271 246 E C -1.606 175.015 176.600 0.035 0.000 0.916 246 E CA -0.929 55.505 56.400 0.055 0.000 0.774 246 E CB 1.499 31.214 29.700 0.025 0.000 1.128 246 E HN 0.591 nan 8.360 nan 0.000 0.403 247 L N 4.367 125.598 121.223 0.012 0.000 2.453 247 L HA 0.442 4.781 4.340 -0.001 0.000 0.261 247 L C -1.301 175.533 176.870 -0.059 0.000 1.179 247 L CA -0.096 54.735 54.840 -0.015 0.000 0.813 247 L CB 1.444 43.515 42.059 0.019 0.000 1.110 247 L HN 0.409 nan 8.230 nan 0.000 0.466 248 V N 4.236 124.073 119.914 -0.128 0.000 2.752 248 V HA 0.369 4.488 4.120 -0.001 0.000 0.302 248 V C -0.785 175.067 176.094 -0.403 0.000 1.133 248 V CA -0.697 61.459 62.300 -0.240 0.000 0.919 248 V CB 1.988 33.661 31.823 -0.250 0.000 1.026 248 V HN 0.588 nan 8.190 nan 0.000 0.429 249 V N 4.043 123.749 119.914 -0.347 0.000 2.532 249 V HA 0.531 4.650 4.120 -0.001 0.000 0.295 249 V C -0.473 175.371 176.094 -0.418 0.000 1.041 249 V CA -0.640 61.484 62.300 -0.293 0.000 0.926 249 V CB 1.779 33.546 31.823 -0.093 0.000 0.992 249 V HN 0.838 nan 8.190 nan 0.000 0.457 250 H N 4.161 123.225 119.070 -0.011 0.000 2.691 250 H HA 0.341 4.897 4.556 -0.001 0.000 0.281 250 H C 0.449 175.778 175.328 0.003 0.000 1.121 250 H CA -0.401 55.643 56.048 -0.007 0.000 1.254 250 H CB 1.236 30.988 29.762 -0.016 0.000 1.390 250 H HN 0.715 nan 8.280 nan 0.000 0.491 251 E N 1.393 121.641 120.200 0.080 0.000 2.112 251 E HA -0.088 4.261 4.350 -0.001 0.000 0.190 251 E C -0.072 176.565 176.600 0.061 0.000 0.979 251 E CA 0.770 57.204 56.400 0.056 0.000 0.814 251 E CB 0.509 30.229 29.700 0.034 0.000 0.762 251 E HN 0.450 nan 8.360 nan 0.000 0.460 252 D N 0.061 120.504 120.400 0.071 0.000 2.414 252 D HA 0.381 5.021 4.640 -0.001 0.000 0.232 252 D C -1.247 175.089 176.300 0.060 0.000 1.070 252 D CA -0.295 53.737 54.000 0.053 0.000 0.839 252 D CB 0.616 41.441 40.800 0.042 0.000 1.079 252 D HN -0.196 nan 8.370 nan 0.000 0.521 253 M N 3.261 122.881 119.600 0.034 0.000 2.355 253 M HA 0.215 4.695 4.480 -0.001 0.000 0.232 253 M C -2.013 174.279 176.300 -0.013 0.000 0.988 253 M CA -0.458 54.839 55.300 -0.005 0.000 0.931 253 M CB 1.614 34.207 32.600 -0.012 0.000 2.294 253 M HN 0.107 nan 8.290 nan 0.000 0.459 254 D N 2.781 123.165 120.400 -0.026 0.000 2.399 254 D HA 0.145 4.784 4.640 -0.001 0.000 0.241 254 D C 1.500 177.780 176.300 -0.032 0.000 1.133 254 D CA 0.332 54.318 54.000 -0.024 0.000 0.890 254 D CB 1.563 42.347 40.800 -0.026 0.000 1.201 254 D HN 0.623 nan 8.370 nan 0.000 0.432 255 V N 1.548 121.448 119.914 -0.024 0.000 2.287 255 V HA -0.248 3.871 4.120 -0.001 0.000 0.248 255 V C 2.022 178.088 176.094 -0.048 0.000 1.053 255 V CA 2.002 64.287 62.300 -0.026 0.000 1.027 255 V CB -1.107 30.706 31.823 -0.016 0.000 0.646 255 V HN 0.592 nan 8.190 nan 0.000 0.447 256 A N 0.631 123.421 122.820 -0.051 0.000 2.076 256 A HA -0.166 4.153 4.320 -0.001 0.000 0.220 256 A C 2.155 179.675 177.584 -0.106 0.000 1.160 256 A CA 1.997 53.991 52.037 -0.071 0.000 0.653 256 A CB -0.604 18.363 19.000 -0.055 0.000 0.801 256 A HN 0.736 nan 8.150 nan 0.000 0.455 257 K N -0.712 119.629 120.400 -0.098 0.000 2.404 257 K HA 0.254 4.573 4.320 -0.001 0.000 0.194 257 K C -0.546 175.971 176.600 -0.139 0.000 1.023 257 K CA -0.068 56.146 56.287 -0.121 0.000 1.094 257 K CB 0.526 32.970 32.500 -0.094 0.000 0.841 257 K HN 0.254 nan 8.250 nan 0.000 0.523 258 V N 1.636 121.479 119.914 -0.119 0.000 2.483 258 V HA 0.197 4.316 4.120 -0.001 0.000 0.295 258 V C -0.431 175.615 176.094 -0.080 0.000 1.035 258 V CA -1.055 61.212 62.300 -0.055 0.000 0.896 258 V CB 0.708 32.526 31.823 -0.010 0.000 0.986 258 V HN 0.066 nan 8.190 nan 0.000 0.447 259 Y N 2.328 122.619 120.300 -0.015 0.000 2.442 259 Y HA 0.226 4.775 4.550 -0.001 0.000 0.330 259 Y C 1.626 177.519 175.900 -0.012 0.000 1.129 259 Y CA 0.122 58.219 58.100 -0.005 0.000 1.365 259 Y CB 0.879 39.372 38.460 0.056 0.000 1.233 259 Y HN 0.740 nan 8.280 nan 0.000 0.529 260 T N -1.267 113.299 114.554 0.020 0.000 3.248 260 T HA 0.439 4.788 4.350 -0.001 0.000 0.271 260 T C 1.155 175.653 174.700 -0.337 0.000 1.005 260 T CA 0.092 62.138 62.100 -0.089 0.000 0.902 260 T CB -0.124 68.685 68.868 -0.099 0.000 1.102 260 T HN 1.019 nan 8.240 nan 0.000 0.548 261 G N 1.245 109.854 108.800 -0.318 0.000 2.229 261 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.189 261 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.189 261 G C -0.187 174.311 174.900 -0.670 0.000 1.000 261 G CA -0.515 44.103 45.100 -0.803 0.000 0.663 261 G HN 0.581 nan 8.290 nan 0.000 0.493 262 E N 0.620 120.409 120.200 -0.685 0.000 2.422 262 E HA 0.557 4.906 4.350 -0.001 0.000 0.260 262 E C 1.506 177.982 176.600 -0.206 0.000 1.108 262 E CA 0.229 56.012 56.400 -1.027 0.000 0.943 262 E CB 0.468 29.871 29.700 -0.496 0.000 0.961 262 E HN 0.146 nan 8.360 nan 0.000 0.443 263 M N 0.470 120.009 119.600 -0.101 0.000 2.691 263 M HA 0.153 4.632 4.480 -0.001 0.000 0.261 263 M C 1.477 177.773 176.300 -0.006 0.000 1.227 263 M CA 0.831 56.107 55.300 -0.040 0.000 1.197 263 M CB -0.753 31.781 32.600 -0.110 0.000 1.294 263 M HN 0.657 nan 8.290 nan 0.000 0.508 264 G N 1.911 110.763 108.800 0.087 0.000 3.056 264 G HA2 0.107 4.067 3.960 -0.001 0.000 0.175 264 G HA3 0.107 4.067 3.960 -0.001 0.000 0.175 264 G C 0.380 175.367 174.900 0.145 0.000 1.894 264 G CA -0.296 44.859 45.100 0.092 0.000 0.910 264 G HN 0.444 nan 8.290 nan 0.000 0.462 265 R N -0.746 119.839 120.500 0.142 0.000 2.643 265 R HA 0.625 4.964 4.340 -0.001 0.000 0.272 265 R C -0.601 175.741 176.300 0.070 0.000 0.995 265 R CA -0.957 55.231 56.100 0.147 0.000 1.032 265 R CB 1.200 31.539 30.300 0.065 0.000 1.126 265 R HN 0.259 nan 8.270 nan 0.000 0.505 266 L N 2.180 123.324 121.223 -0.132 0.000 2.628 266 L HA -0.107 4.232 4.340 -0.001 0.000 0.292 266 L C 0.061 176.822 176.870 -0.182 0.000 1.250 266 L CA 1.324 55.906 54.840 -0.430 0.000 0.892 266 L CB -0.169 41.564 42.059 -0.543 0.000 1.138 266 L HN 0.855 nan 8.230 nan 0.000 0.502 267 K N 0.765 121.067 120.400 -0.164 0.000 3.529 267 K HA -0.255 4.064 4.320 -0.001 0.000 0.313 267 K C 1.486 178.116 176.600 0.049 0.000 1.316 267 K CA 1.474 57.731 56.287 -0.051 0.000 0.988 267 K CB -2.148 30.323 32.500 -0.048 0.000 1.252 267 K HN 0.902 nan 8.250 nan 0.000 0.438 268 S N -0.856 114.893 115.700 0.083 0.000 2.420 268 S HA -0.211 4.258 4.470 -0.001 0.000 0.237 268 S C 1.735 176.522 174.600 0.312 0.000 1.023 268 S CA 1.364 59.673 58.200 0.181 0.000 0.991 268 S CB -0.357 62.965 63.200 0.202 0.000 0.792 268 S HN 0.326 nan 8.310 nan 0.000 0.488 269 Y N 1.901 122.229 120.300 0.047 0.000 2.263 269 Y HA 0.168 4.717 4.550 -0.001 0.000 0.292 269 Y C 2.684 178.598 175.900 0.023 0.000 1.130 269 Y CA 0.525 58.647 58.100 0.037 0.000 1.179 269 Y CB -0.678 37.778 38.460 -0.006 0.000 0.998 269 Y HN 0.500 nan 8.280 nan 0.000 0.532 270 E N -0.149 120.156 120.200 0.175 0.000 2.051 270 E HA -0.083 4.266 4.350 -0.001 0.000 0.189 270 E C 0.054 176.705 176.600 0.085 0.000 0.979 270 E CA 0.475 56.930 56.400 0.093 0.000 0.803 270 E CB 0.005 29.738 29.700 0.054 0.000 0.761 270 E HN 0.166 nan 8.360 nan 0.000 0.451 271 N N 2.499 121.254 118.700 0.091 0.000 2.767 271 N HA 0.065 4.804 4.740 -0.001 0.000 0.238 271 N C -1.112 174.477 175.510 0.133 0.000 1.083 271 N CA 0.072 53.175 53.050 0.089 0.000 0.964 271 N CB 1.216 39.737 38.487 0.057 0.000 1.252 271 N HN 0.206 nan 8.380 nan 0.000 0.512 272 Q N 1.750 121.660 119.800 0.182 0.000 2.323 272 Q HA 0.112 4.451 4.340 -0.001 0.000 0.257 272 Q C 0.113 176.290 176.000 0.296 0.000 1.022 272 Q CA 0.186 56.180 55.803 0.319 0.000 0.919 272 Q CB 0.980 29.965 28.738 0.412 0.000 1.220 272 Q HN 0.476 nan 8.270 nan 0.000 0.427 273 K N 2.242 122.719 120.400 0.128 0.000 2.541 273 K HA 0.532 4.851 4.320 -0.001 0.000 0.250 273 K C -2.785 173.531 176.600 -0.473 0.000 0.950 273 K CA -1.792 54.463 56.287 -0.052 0.000 0.805 273 K CB 1.946 34.431 32.500 -0.025 0.000 1.166 273 K HN 0.123 nan 8.250 nan 0.000 0.430 274 P HA 0.043 nan 4.420 nan 0.000 0.269 274 P C -2.075 174.975 177.300 -0.417 0.000 1.217 274 P CA -0.595 61.986 63.100 -0.866 0.000 0.783 274 P CB -0.397 31.157 31.700 -0.243 0.000 0.898 275 P HA 0.286 nan 4.420 nan 0.000 0.274 275 P C -1.096 175.941 177.300 -0.438 0.000 1.237 275 P CA -0.094 62.838 63.100 -0.281 0.000 0.793 275 P CB 0.399 32.049 31.700 -0.083 0.000 0.977 276 F N 1.254 121.241 119.950 0.062 0.000 2.402 276 F HA 0.332 4.859 4.527 -0.001 0.000 0.355 276 F C 0.639 176.501 175.800 0.104 0.000 1.123 276 F CA -0.188 57.880 58.000 0.114 0.000 1.021 276 F CB 1.169 40.271 39.000 0.170 0.000 1.160 276 F HN 0.287 nan 8.300 nan 0.000 0.451 277 D N 0.886 121.390 120.400 0.172 0.000 2.798 277 D HA 0.529 5.168 4.640 -0.001 0.000 0.308 277 D C 0.836 176.938 176.300 -0.330 0.000 1.187 277 D CA -0.643 53.326 54.000 -0.052 0.000 1.033 277 D CB 0.524 41.279 40.800 -0.074 0.000 1.445 277 D HN 0.366 nan 8.370 nan 0.000 0.550 278 A N -0.324 121.946 122.820 -0.917 0.000 2.009 278 A HA -0.259 4.061 4.320 -0.001 0.000 0.222 278 A C 1.620 179.154 177.584 -0.083 0.000 1.175 278 A CA 1.719 53.219 52.037 -0.895 0.000 0.651 278 A CB -0.767 17.850 19.000 -0.639 0.000 0.815 278 A HN 0.494 nan 8.150 nan 0.000 0.459 279 K N -1.326 119.043 120.400 -0.051 0.000 2.379 279 K HA 0.057 4.376 4.320 -0.001 0.000 0.194 279 K C 0.391 177.050 176.600 0.098 0.000 1.031 279 K CA 0.442 56.752 56.287 0.039 0.000 1.037 279 K CB 0.080 32.586 32.500 0.011 0.000 0.824 279 K HN 0.555 nan 8.250 nan 0.000 0.516 280 N N 1.550 120.327 118.700 0.127 0.000 2.726 280 N HA 0.143 4.882 4.740 -0.001 0.000 0.253 280 N C -2.898 172.816 175.510 0.340 0.000 1.530 280 N CA -1.310 51.863 53.050 0.205 0.000 0.772 280 N CB 1.353 39.901 38.487 0.101 0.000 1.220 280 N HN -0.133 nan 8.380 nan 0.000 0.508 281 P HA 0.082 nan 4.420 nan 0.000 0.272 281 P C -1.007 176.551 177.300 0.429 0.000 1.240 281 P CA -0.203 63.185 63.100 0.480 0.000 0.791 281 P CB 0.809 32.848 31.700 0.566 0.000 0.978 282 F N 1.742 121.795 119.950 0.171 0.000 2.436 282 F HA 0.384 4.910 4.527 -0.001 0.000 0.340 282 F C -0.452 175.262 175.800 -0.144 0.000 1.113 282 F CA -1.112 56.814 58.000 -0.124 0.000 1.022 282 F CB 0.771 39.393 39.000 -0.630 0.000 1.128 282 F HN 0.050 nan 8.300 nan 0.000 0.466 283 L N 7.040 127.708 121.223 -0.925 0.000 2.282 283 L HA 0.510 4.850 4.340 -0.001 0.000 0.287 283 L C 0.141 176.434 176.870 -0.961 0.000 1.075 283 L CA -0.717 53.700 54.840 -0.705 0.000 0.839 283 L CB 0.280 42.037 42.059 -0.503 0.000 1.219 283 L HN 0.770 nan 8.230 nan 0.000 0.434 284 A N 3.132 125.622 122.820 -0.549 0.000 2.309 284 A HA 0.727 5.046 4.320 -0.001 0.000 0.298 284 A C 0.395 177.855 177.584 -0.208 0.000 1.165 284 A CA -0.392 51.466 52.037 -0.298 0.000 0.821 284 A CB 0.954 19.942 19.000 -0.021 0.000 1.102 284 A HN 0.780 nan 8.150 nan 0.000 0.500 285 A N 1.989 124.721 122.820 -0.147 0.000 2.401 285 A HA 0.509 4.828 4.320 -0.001 0.000 0.259 285 A C 0.053 177.575 177.584 -0.105 0.000 1.103 285 A CA -0.273 51.692 52.037 -0.120 0.000 0.789 285 A CB 0.109 19.061 19.000 -0.080 0.000 1.035 285 A HN 1.030 nan 8.150 nan 0.000 0.491 286 V N 3.455 123.293 119.914 -0.128 0.000 2.389 286 V HA 0.144 4.263 4.120 -0.001 0.000 0.264 286 V C 1.539 177.575 176.094 -0.096 0.000 1.049 286 V CA 0.789 63.009 62.300 -0.133 0.000 0.932 286 V CB 0.366 32.083 31.823 -0.177 0.000 1.011 286 V HN 1.115 nan 8.190 nan 0.000 0.475 287 T N 1.284 115.792 114.554 -0.076 0.000 3.081 287 T HA 0.510 4.860 4.350 -0.001 0.000 0.250 287 T C 0.465 175.135 174.700 -0.051 0.000 1.100 287 T CA 0.509 62.581 62.100 -0.047 0.000 1.038 287 T CB 0.364 69.223 68.868 -0.015 0.000 0.962 287 T HN 0.903 nan 8.240 nan 0.000 0.516 288 A N 0.888 123.660 122.820 -0.080 0.000 2.566 288 A HA 0.697 5.016 4.320 -0.001 0.000 0.297 288 A C -1.209 176.321 177.584 -0.089 0.000 1.059 288 A CA -0.981 51.017 52.037 -0.066 0.000 0.691 288 A CB 0.969 19.942 19.000 -0.045 0.000 1.282 288 A HN 0.357 nan 8.150 nan 0.000 0.401 289 N N 1.177 119.843 118.700 -0.056 0.000 2.793 289 N HA 0.347 5.086 4.740 -0.001 0.000 0.251 289 N C -0.800 174.701 175.510 -0.015 0.000 1.308 289 N CA -0.366 52.649 53.050 -0.059 0.000 0.781 289 N CB 0.570 39.005 38.487 -0.086 0.000 1.439 289 N HN 0.850 nan 8.380 nan 0.000 0.562 290 R N 1.444 121.949 120.500 0.008 0.000 2.807 290 R HA 0.409 4.749 4.340 -0.001 0.000 0.276 290 R C -0.919 175.356 176.300 -0.043 0.000 0.979 290 R CA -1.025 55.074 56.100 -0.002 0.000 0.928 290 R CB 1.778 32.073 30.300 -0.009 0.000 1.191 290 R HN 0.118 nan 8.270 nan 0.000 0.471 291 K N 2.355 122.721 120.400 -0.056 0.000 2.379 291 K HA 0.089 4.409 4.320 -0.001 0.000 0.284 291 K C 0.316 176.820 176.600 -0.160 0.000 1.044 291 K CA -0.124 56.069 56.287 -0.156 0.000 0.974 291 K CB 0.729 33.189 32.500 -0.066 0.000 0.962 291 K HN 0.678 nan 8.250 nan 0.000 0.474 292 L N 2.778 123.871 121.223 -0.217 0.000 2.253 292 L HA -0.032 4.308 4.340 -0.001 0.000 0.205 292 L C 0.830 177.606 176.870 -0.156 0.000 1.078 292 L CA -0.030 54.669 54.840 -0.234 0.000 0.805 292 L CB -0.251 41.599 42.059 -0.349 0.000 0.963 292 L HN 0.702 nan 8.230 nan 0.000 0.459 293 N N 0.852 119.478 118.700 -0.122 0.000 2.530 293 N HA -0.041 4.698 4.740 -0.001 0.000 0.273 293 N C 0.497 175.993 175.510 -0.024 0.000 1.173 293 N CA -0.187 52.839 53.050 -0.040 0.000 0.967 293 N CB 0.863 39.335 38.487 -0.025 0.000 1.109 293 N HN 0.150 nan 8.380 nan 0.000 0.453 294 Q N 1.265 121.073 119.800 0.013 0.000 2.123 294 Q HA 0.056 4.395 4.340 -0.001 0.000 0.199 294 Q C 1.073 177.082 176.000 0.017 0.000 0.966 294 Q CA 1.019 56.829 55.803 0.011 0.000 0.845 294 Q CB -0.688 28.065 28.738 0.025 0.000 0.907 294 Q HN 0.738 nan 8.270 nan 0.000 0.439 295 G N 0.965 109.782 108.800 0.029 0.000 2.532 295 G HA2 0.315 4.274 3.960 -0.001 0.000 0.291 295 G HA3 0.315 4.274 3.960 -0.001 0.000 0.291 295 G C 0.166 175.088 174.900 0.036 0.000 1.349 295 G CA 0.248 45.366 45.100 0.030 0.000 1.038 295 G HN 0.269 nan 8.290 nan 0.000 0.518 296 T N -3.336 111.242 114.554 0.039 0.000 3.231 296 T HA 0.279 4.628 4.350 -0.001 0.000 0.292 296 T C 1.057 175.788 174.700 0.052 0.000 1.001 296 T CA 0.020 62.151 62.100 0.052 0.000 0.920 296 T CB 0.453 69.349 68.868 0.046 0.000 1.140 296 T HN 0.522 nan 8.240 nan 0.000 0.525 297 E N 1.576 121.804 120.200 0.047 0.000 2.058 297 E HA -0.028 4.321 4.350 -0.001 0.000 0.194 297 E C 0.987 177.623 176.600 0.059 0.000 0.997 297 E CA 0.858 57.286 56.400 0.047 0.000 0.801 297 E CB 0.161 29.888 29.700 0.044 0.000 0.746 297 E HN 0.524 nan 8.360 nan 0.000 0.450 298 R N -0.912 119.629 120.500 0.068 0.000 2.922 298 R HA 0.451 4.790 4.340 -0.001 0.000 0.256 298 R C -0.947 175.425 176.300 0.121 0.000 1.138 298 R CA -0.844 55.310 56.100 0.090 0.000 0.995 298 R CB 1.310 31.655 30.300 0.075 0.000 1.226 298 R HN 0.005 nan 8.270 nan 0.000 0.481 299 H N 0.413 119.500 119.070 0.029 0.000 2.646 299 H HA 0.468 5.023 4.556 -0.001 0.000 0.328 299 H C -1.581 173.760 175.328 0.022 0.000 0.998 299 H CA -0.409 55.650 56.048 0.019 0.000 1.225 299 H CB 0.685 30.454 29.762 0.013 0.000 1.457 299 H HN 0.239 nan 8.280 nan 0.000 0.505 300 L N 6.115 127.108 121.223 -0.384 0.000 2.362 300 L HA 0.499 4.838 4.340 -0.001 0.000 0.275 300 L C -0.483 176.160 176.870 -0.378 0.000 0.998 300 L CA -0.578 54.114 54.840 -0.247 0.000 0.820 300 L CB 1.651 43.644 42.059 -0.110 0.000 1.270 300 L HN 0.665 nan 8.230 nan 0.000 0.415 301 M N 0.805 120.272 119.600 -0.223 0.000 2.591 301 M HA 0.588 5.067 4.480 -0.001 0.000 0.306 301 M C -1.188 175.084 176.300 -0.047 0.000 1.190 301 M CA -0.792 54.414 55.300 -0.157 0.000 0.889 301 M CB 2.224 34.777 32.600 -0.078 0.000 1.728 301 M HN 0.596 nan 8.290 nan 0.000 0.458 302 H N 1.594 120.587 119.070 -0.128 0.000 2.762 302 H HA 0.689 5.244 4.556 -0.001 0.000 0.310 302 H C -2.291 172.975 175.328 -0.104 0.000 1.004 302 H CA -0.486 55.521 56.048 -0.068 0.000 1.267 302 H CB 1.046 30.787 29.762 -0.035 0.000 1.437 302 H HN 0.685 nan 8.280 nan 0.000 0.498 303 L N 3.741 124.711 121.223 -0.422 0.000 2.334 303 L HA 0.436 4.775 4.340 -0.001 0.000 0.270 303 L C -0.192 176.358 176.870 -0.533 0.000 1.018 303 L CA -0.451 54.166 54.840 -0.370 0.000 0.811 303 L CB 1.885 43.776 42.059 -0.280 0.000 1.271 303 L HN 0.714 nan 8.230 nan 0.000 0.443 304 E N 2.499 122.472 120.200 -0.377 0.000 2.218 304 E HA 0.518 4.868 4.350 -0.001 0.000 0.263 304 E C -1.453 175.054 176.600 -0.155 0.000 0.879 304 E CA -0.468 55.725 56.400 -0.345 0.000 0.762 304 E CB 1.981 31.455 29.700 -0.376 0.000 1.166 304 E HN 0.362 nan 8.360 nan 0.000 0.415 305 L N 2.822 123.994 121.223 -0.085 0.000 2.294 305 L HA 0.317 4.656 4.340 -0.001 0.000 0.283 305 L C -0.230 176.645 176.870 0.009 0.000 1.015 305 L CA -0.965 53.838 54.840 -0.061 0.000 0.831 305 L CB 0.993 43.000 42.059 -0.087 0.000 1.217 305 L HN 0.509 nan 8.230 nan 0.000 0.420 306 D N 4.436 124.850 120.400 0.024 0.000 2.401 306 D HA 0.114 4.754 4.640 -0.001 0.000 0.254 306 D C 0.706 177.092 176.300 0.143 0.000 1.192 306 D CA 0.048 54.090 54.000 0.071 0.000 0.885 306 D CB 0.767 41.599 40.800 0.054 0.000 1.147 306 D HN 0.533 nan 8.370 nan 0.000 0.478 307 I N 0.443 121.075 120.570 0.104 0.000 3.762 307 I HA 0.312 4.481 4.170 -0.001 0.000 0.333 307 I C -0.229 175.832 176.117 -0.093 0.000 1.566 307 I CA -0.776 60.549 61.300 0.042 0.000 1.129 307 I CB 0.287 38.237 38.000 -0.083 0.000 1.218 307 I HN 0.018 nan 8.210 nan 0.000 0.456 308 S N 2.329 118.044 115.700 0.025 0.000 2.560 308 S HA 0.021 4.490 4.470 -0.001 0.000 0.284 308 S C 0.496 175.083 174.600 -0.022 0.000 1.327 308 S CA 0.274 58.477 58.200 0.006 0.000 1.055 308 S CB 0.158 63.386 63.200 0.046 0.000 0.868 308 S HN 0.631 nan 8.310 nan 0.000 0.506 309 D N 0.421 120.799 120.400 -0.038 0.000 2.945 309 D HA -0.152 4.487 4.640 -0.001 0.000 0.225 309 D C 0.821 177.055 176.300 -0.110 0.000 1.158 309 D CA 1.340 55.331 54.000 -0.016 0.000 0.805 309 D CB -1.742 39.093 40.800 0.058 0.000 1.098 309 D HN 0.647 nan 8.370 nan 0.000 0.426 310 S N -0.896 114.605 115.700 -0.332 0.000 2.512 310 S HA 0.147 4.616 4.470 -0.001 0.000 0.216 310 S C 0.984 175.492 174.600 -0.153 0.000 1.006 310 S CA 0.356 58.151 58.200 -0.676 0.000 0.915 310 S CB 0.538 62.736 63.200 -1.671 0.000 0.824 310 S HN 0.289 nan 8.310 nan 0.000 0.497 311 K N 0.463 120.820 120.400 -0.071 0.000 3.274 311 K HA -0.132 4.188 4.320 -0.001 0.000 0.300 311 K C -0.594 176.025 176.600 0.032 0.000 1.230 311 K CA 0.906 57.205 56.287 0.020 0.000 0.884 311 K CB -1.945 30.605 32.500 0.083 0.000 1.242 311 K HN 0.560 nan 8.250 nan 0.000 0.467 312 I N 1.606 122.155 120.570 -0.034 0.000 2.441 312 I HA 0.124 4.293 4.170 -0.001 0.000 0.287 312 I C 0.531 176.695 176.117 0.078 0.000 1.049 312 I CA -0.162 61.151 61.300 0.023 0.000 1.381 312 I CB 0.882 38.847 38.000 -0.057 0.000 1.409 312 I HN 0.055 nan 8.210 nan 0.000 0.523 313 R N 5.820 126.390 120.500 0.118 0.000 2.637 313 R HA 0.632 4.972 4.340 -0.001 0.000 0.291 313 R C -1.287 175.144 176.300 0.219 0.000 0.963 313 R CA -0.635 55.539 56.100 0.125 0.000 0.901 313 R CB 2.013 32.347 30.300 0.057 0.000 1.160 313 R HN 0.566 nan 8.270 nan 0.000 0.457 314 Y N -1.697 118.606 120.300 0.004 0.000 2.689 314 Y HA 0.661 5.210 4.550 -0.001 0.000 0.333 314 Y C -1.373 174.527 175.900 -0.001 0.000 1.190 314 Y CA -1.254 56.854 58.100 0.013 0.000 1.063 314 Y CB 1.633 40.099 38.460 0.010 0.000 1.294 314 Y HN 0.296 nan 8.280 nan 0.000 0.466 315 E N 0.280 120.497 120.200 0.029 0.000 2.367 315 E HA 0.365 4.714 4.350 -0.001 0.000 0.273 315 E C -1.308 175.360 176.600 0.113 0.000 0.903 315 E CA -0.990 55.362 56.400 -0.079 0.000 0.764 315 E CB 2.273 31.968 29.700 -0.009 0.000 1.252 315 E HN 0.707 nan 8.360 nan 0.000 0.446 316 S N 0.142 115.889 115.700 0.079 0.000 2.546 316 S HA 0.352 4.821 4.470 -0.001 0.000 0.290 316 S C 1.149 175.975 174.600 0.377 0.000 1.290 316 S CA 1.044 59.396 58.200 0.253 0.000 1.069 316 S CB 0.357 63.742 63.200 0.308 0.000 0.846 316 S HN 0.813 nan 8.310 nan 0.000 0.495 317 G N 2.975 111.976 108.800 0.335 0.000 2.278 317 G HA2 -0.173 3.786 3.960 -0.001 0.000 0.210 317 G HA3 -0.173 3.786 3.960 -0.001 0.000 0.210 317 G C -0.231 174.658 174.900 -0.019 0.000 1.000 317 G CA -0.286 45.040 45.100 0.377 0.000 0.635 317 G HN 0.616 nan 8.290 nan 0.000 0.495 318 D N 0.883 121.282 120.400 -0.001 0.000 2.360 318 D HA 0.540 5.180 4.640 -0.001 0.000 0.242 318 D C 0.361 176.517 176.300 -0.240 0.000 1.184 318 D CA 0.265 54.195 54.000 -0.117 0.000 0.930 318 D CB 0.423 41.284 40.800 0.102 0.000 1.161 318 D HN 0.572 nan 8.370 nan 0.000 0.447 319 H N -1.346 117.784 119.070 0.099 0.000 2.529 319 H HA 0.530 5.085 4.556 -0.001 0.000 0.348 319 H C -0.620 174.725 175.328 0.028 0.000 1.152 319 H CA -1.034 55.061 56.048 0.078 0.000 1.202 319 H CB 2.068 31.926 29.762 0.160 0.000 1.562 319 H HN 0.008 nan 8.280 nan 0.000 0.515 320 V N 1.785 121.749 119.914 0.083 0.000 2.417 320 V HA 0.759 4.878 4.120 -0.001 0.000 0.291 320 V C -0.559 175.359 176.094 -0.294 0.000 1.024 320 V CA -0.451 61.778 62.300 -0.117 0.000 0.861 320 V CB 0.717 32.470 31.823 -0.116 0.000 0.985 320 V HN 0.940 nan 8.190 nan 0.000 0.436 321 A N 6.325 128.693 122.820 -0.754 0.000 2.312 321 A HA 0.892 5.211 4.320 -0.001 0.000 0.326 321 A C -0.424 176.691 177.584 -0.780 0.000 1.172 321 A CA -0.150 51.187 52.037 -1.167 0.000 0.821 321 A CB 1.598 19.233 19.000 -2.275 0.000 1.166 321 A HN 1.851 nan 8.150 nan 0.000 0.493 322 V N -1.110 118.500 119.914 -0.507 0.000 3.001 322 V HA 0.754 4.874 4.120 -0.001 0.000 0.314 322 V C -1.438 174.493 176.094 -0.271 0.000 1.099 322 V CA -0.923 61.247 62.300 -0.217 0.000 0.989 322 V CB 1.549 33.432 31.823 0.099 0.000 1.040 322 V HN 0.684 nan 8.190 nan 0.000 0.434 323 Y N 3.690 124.004 120.300 0.022 0.000 2.464 323 Y HA 0.667 5.216 4.550 -0.001 0.000 0.326 323 Y C -2.293 173.298 175.900 -0.515 0.000 0.969 323 Y CA -2.423 55.630 58.100 -0.078 0.000 1.270 323 Y CB 1.832 40.351 38.460 0.098 0.000 1.103 323 Y HN 0.584 nan 8.280 nan 0.000 0.491 324 P HA 0.557 nan 4.420 nan 0.000 0.281 324 P C -1.133 175.443 177.300 -1.206 0.000 1.281 324 P CA -0.606 61.355 63.100 -1.898 0.000 0.811 324 P CB 1.944 33.107 31.700 -0.896 0.000 1.154 325 A N 1.065 122.999 122.820 -1.476 0.000 2.342 325 A HA 0.432 4.751 4.320 -0.001 0.000 0.323 325 A C 0.161 177.437 177.584 -0.513 0.000 1.125 325 A CA -0.790 50.782 52.037 -0.775 0.000 0.785 325 A CB 0.235 18.909 19.000 -0.543 0.000 1.221 325 A HN 0.489 nan 8.150 nan 0.000 0.463 326 N N 1.502 119.943 118.700 -0.432 0.000 2.415 326 N HA -0.006 4.733 4.740 -0.001 0.000 0.248 326 N C -0.322 175.062 175.510 -0.209 0.000 1.271 326 N CA 0.073 52.961 53.050 -0.271 0.000 0.913 326 N CB 0.594 38.932 38.487 -0.247 0.000 1.129 326 N HN 0.797 nan 8.380 nan 0.000 0.444 327 D N 0.227 120.544 120.400 -0.138 0.000 2.533 327 D HA -0.079 4.561 4.640 -0.001 0.000 0.236 327 D C 1.128 177.356 176.300 -0.119 0.000 1.137 327 D CA 0.230 54.172 54.000 -0.098 0.000 0.867 327 D CB 0.732 41.475 40.800 -0.095 0.000 1.170 327 D HN 0.540 nan 8.370 nan 0.000 0.474 328 S N 3.522 119.167 115.700 -0.092 0.000 2.371 328 S HA -0.109 4.360 4.470 -0.001 0.000 0.224 328 S C 2.025 176.576 174.600 -0.081 0.000 1.029 328 S CA 0.837 58.982 58.200 -0.092 0.000 0.978 328 S CB -0.235 62.927 63.200 -0.064 0.000 0.833 328 S HN 0.536 nan 8.310 nan 0.000 0.466 329 A N 1.323 124.101 122.820 -0.070 0.000 2.024 329 A HA 0.086 4.405 4.320 -0.001 0.000 0.220 329 A C 2.188 179.723 177.584 -0.082 0.000 1.164 329 A CA 1.471 53.469 52.037 -0.065 0.000 0.643 329 A CB -0.741 18.225 19.000 -0.056 0.000 0.806 329 A HN 0.520 nan 8.150 nan 0.000 0.451 330 L N -0.579 120.580 121.223 -0.107 0.000 2.095 330 L HA -0.016 4.324 4.340 -0.001 0.000 0.204 330 L C 2.406 179.198 176.870 -0.131 0.000 1.080 330 L CA 1.483 56.239 54.840 -0.141 0.000 0.759 330 L CB -0.354 41.591 42.059 -0.191 0.000 0.914 330 L HN 0.155 nan 8.230 nan 0.000 0.439 331 V N 0.011 119.850 119.914 -0.125 0.000 2.307 331 V HA -0.287 3.833 4.120 -0.001 0.000 0.245 331 V C 2.175 178.219 176.094 -0.084 0.000 1.045 331 V CA 2.100 64.332 62.300 -0.113 0.000 1.024 331 V CB -0.925 30.822 31.823 -0.126 0.000 0.651 331 V HN 0.529 nan 8.190 nan 0.000 0.449 332 N N -0.087 118.569 118.700 -0.074 0.000 2.036 332 N HA -0.296 4.443 4.740 -0.001 0.000 0.195 332 N C 1.976 177.453 175.510 -0.055 0.000 1.037 332 N CA 1.686 54.703 53.050 -0.055 0.000 0.855 332 N CB -0.225 38.234 38.487 -0.047 0.000 1.033 332 N HN 0.557 nan 8.380 nan 0.000 0.423 333 Q N 0.642 120.406 119.800 -0.059 0.000 2.112 333 Q HA -0.139 4.200 4.340 -0.001 0.000 0.206 333 Q C 2.150 178.118 176.000 -0.053 0.000 0.987 333 Q CA 1.161 56.932 55.803 -0.052 0.000 0.858 333 Q CB -0.104 28.602 28.738 -0.053 0.000 0.905 333 Q HN 0.469 nan 8.270 nan 0.000 0.420 334 I N -0.255 120.276 120.570 -0.066 0.000 2.286 334 I HA -0.211 3.958 4.170 -0.001 0.000 0.248 334 I C 2.219 178.293 176.117 -0.072 0.000 1.115 334 I CA 1.159 62.421 61.300 -0.065 0.000 1.392 334 I CB -0.447 37.509 38.000 -0.074 0.000 1.065 334 I HN 0.288 nan 8.210 nan 0.000 0.418 335 G N -0.265 108.490 108.800 -0.075 0.000 2.448 335 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.218 335 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.218 335 G C 1.538 176.394 174.900 -0.073 0.000 1.135 335 G CA 0.365 45.411 45.100 -0.089 0.000 0.784 335 G HN 0.407 nan 8.290 nan 0.000 0.543 336 E N -0.113 120.055 120.200 -0.054 0.000 2.046 336 E HA 0.029 4.378 4.350 -0.001 0.000 0.190 336 E C 2.210 178.788 176.600 -0.037 0.000 0.982 336 E CA 0.316 56.691 56.400 -0.041 0.000 0.800 336 E CB -0.157 29.523 29.700 -0.033 0.000 0.756 336 E HN 0.393 nan 8.360 nan 0.000 0.449 337 I N 0.648 121.197 120.570 -0.035 0.000 2.916 337 I HA -0.179 3.990 4.170 -0.001 0.000 0.267 337 I C 1.117 177.215 176.117 -0.030 0.000 1.263 337 I CA 0.318 61.604 61.300 -0.024 0.000 1.471 337 I CB 0.316 38.309 38.000 -0.013 0.000 1.089 337 I HN 0.187 nan 8.210 nan 0.000 0.468 338 L N 0.280 121.471 121.223 -0.053 0.000 2.590 338 L HA 0.355 4.695 4.340 -0.001 0.000 0.227 338 L C 1.460 178.286 176.870 -0.073 0.000 1.099 338 L CA 0.768 55.565 54.840 -0.073 0.000 0.872 338 L CB -0.685 41.307 42.059 -0.112 0.000 1.088 338 L HN 0.285 nan 8.230 nan 0.000 0.479 339 G N 0.461 109.225 108.800 -0.060 0.000 2.314 339 G HA2 -0.117 3.842 3.960 -0.001 0.000 0.292 339 G HA3 -0.117 3.842 3.960 -0.001 0.000 0.292 339 G C 0.317 175.176 174.900 -0.069 0.000 1.059 339 G CA 0.405 45.475 45.100 -0.051 0.000 0.982 339 G HN 0.664 nan 8.290 nan 0.000 0.505 340 A N -0.398 122.365 122.820 -0.095 0.000 2.355 340 A HA 0.691 5.010 4.320 -0.001 0.000 0.324 340 A C -0.104 177.426 177.584 -0.090 0.000 1.117 340 A CA -0.299 51.660 52.037 -0.129 0.000 0.785 340 A CB 1.279 20.131 19.000 -0.247 0.000 1.254 340 A HN 0.357 nan 8.150 nan 0.000 0.453 341 D N 2.167 122.533 120.400 -0.057 0.000 2.365 341 D HA 0.237 4.876 4.640 -0.001 0.000 0.237 341 D C 0.747 177.070 176.300 0.038 0.000 1.190 341 D CA -0.059 53.941 54.000 0.001 0.000 0.867 341 D CB 0.589 41.407 40.800 0.030 0.000 1.050 341 D HN 0.433 nan 8.370 nan 0.000 0.491 342 L N 2.580 123.825 121.223 0.037 0.000 2.291 342 L HA -0.029 4.310 4.340 -0.001 0.000 0.214 342 L C 1.169 178.140 176.870 0.168 0.000 1.120 342 L CA 0.643 55.546 54.840 0.104 0.000 0.799 342 L CB 0.102 42.189 42.059 0.046 0.000 0.925 342 L HN 0.342 nan 8.230 nan 0.000 0.446 343 D N -0.013 120.455 120.400 0.113 0.000 2.325 343 D HA 0.055 4.694 4.640 -0.001 0.000 0.234 343 D C 0.204 176.570 176.300 0.110 0.000 1.122 343 D CA 0.219 54.278 54.000 0.097 0.000 0.850 343 D CB 0.493 41.330 40.800 0.061 0.000 0.921 343 D HN 0.028 nan 8.370 nan 0.000 0.513 344 V N 2.078 122.097 119.914 0.175 0.000 2.488 344 V HA 0.098 4.217 4.120 -0.001 0.000 0.277 344 V C 0.779 176.917 176.094 0.074 0.000 1.046 344 V CA -0.382 62.011 62.300 0.154 0.000 0.986 344 V CB 1.206 33.185 31.823 0.259 0.000 0.989 344 V HN 0.009 nan 8.190 nan 0.000 0.475 345 I N 7.685 128.292 120.570 0.061 0.000 2.396 345 I HA 0.391 4.560 4.170 -0.001 0.000 0.289 345 I C 0.201 176.361 176.117 0.073 0.000 1.056 345 I CA 0.135 61.472 61.300 0.061 0.000 1.365 345 I CB 0.685 38.744 38.000 0.099 0.000 1.407 345 I HN 0.746 nan 8.210 nan 0.000 0.509 346 M N 4.139 123.748 119.600 0.015 0.000 3.079 346 M HA 0.734 5.213 4.480 -0.001 0.000 0.277 346 M C -1.027 175.283 176.300 0.018 0.000 1.317 346 M CA -0.521 54.755 55.300 -0.039 0.000 0.793 346 M CB 1.909 34.353 32.600 -0.260 0.000 1.690 346 M HN 0.158 nan 8.290 nan 0.000 0.451 347 S N 0.472 116.119 115.700 -0.089 0.000 2.541 347 S HA 0.806 5.276 4.470 -0.001 0.000 0.271 347 S C -1.888 172.569 174.600 -0.238 0.000 1.133 347 S CA -0.777 57.317 58.200 -0.177 0.000 0.876 347 S CB 1.711 64.862 63.200 -0.081 0.000 1.105 347 S HN 0.660 nan 8.310 nan 0.000 0.470 348 L N 3.187 124.182 121.223 -0.380 0.000 2.294 348 L HA 0.497 4.836 4.340 -0.001 0.000 0.283 348 L C -0.416 176.371 176.870 -0.138 0.000 1.015 348 L CA -0.141 54.524 54.840 -0.292 0.000 0.831 348 L CB 0.634 42.378 42.059 -0.525 0.000 1.217 348 L HN 0.711 nan 8.230 nan 0.000 0.420 349 N N 2.916 121.677 118.700 0.100 0.000 2.399 349 N HA 0.261 5.001 4.740 -0.001 0.000 0.295 349 N C -0.155 175.540 175.510 0.308 0.000 1.048 349 N CA -0.572 52.627 53.050 0.249 0.000 0.886 349 N CB 1.913 40.479 38.487 0.132 0.000 1.185 349 N HN 0.534 nan 8.380 nan 0.000 0.487 350 N N 1.425 120.258 118.700 0.221 0.000 2.407 350 N HA -0.051 4.689 4.740 -0.001 0.000 0.250 350 N C -0.053 175.383 175.510 -0.124 0.000 1.236 350 N CA -0.417 52.524 53.050 -0.182 0.000 0.879 350 N CB 0.504 38.885 38.487 -0.177 0.000 1.088 350 N HN 0.348 nan 8.380 nan 0.000 0.450 351 L N 2.505 123.611 121.223 -0.196 0.000 2.779 351 L HA 0.249 4.588 4.340 -0.001 0.000 0.239 351 L C -0.705 176.105 176.870 -0.099 0.000 1.245 351 L CA 0.842 55.615 54.840 -0.113 0.000 1.064 351 L CB -0.653 41.339 42.059 -0.112 0.000 1.350 351 L HN 0.495 nan 8.230 nan 0.000 0.455 352 D N -1.244 119.097 120.400 -0.098 0.000 2.337 352 D HA 0.108 4.747 4.640 -0.001 0.000 0.238 352 D C 0.819 177.085 176.300 -0.056 0.000 1.331 352 D CA -0.065 53.889 54.000 -0.075 0.000 0.967 352 D CB 1.229 41.975 40.800 -0.089 0.000 1.382 352 D HN -0.027 nan 8.370 nan 0.000 0.549 353 E N 0.581 120.759 120.200 -0.037 0.000 2.160 353 E HA -0.173 4.177 4.350 -0.001 0.000 0.195 353 E C 0.461 177.043 176.600 -0.031 0.000 0.991 353 E CA 0.957 57.342 56.400 -0.026 0.000 0.810 353 E CB 0.037 29.727 29.700 -0.016 0.000 0.742 353 E HN 0.600 nan 8.360 nan 0.000 0.466 354 E N 0.568 120.748 120.200 -0.034 0.000 2.316 354 E HA 0.393 4.742 4.350 -0.001 0.000 0.275 354 E C -0.636 175.939 176.600 -0.042 0.000 1.029 354 E CA -0.308 56.072 56.400 -0.033 0.000 0.871 354 E CB 0.997 30.677 29.700 -0.032 0.000 1.022 354 E HN -0.156 nan 8.360 nan 0.000 0.418 355 S N 2.119 117.795 115.700 -0.040 0.000 3.064 355 S HA -0.092 4.377 4.470 -0.001 0.000 0.235 355 S C -0.248 174.325 174.600 -0.044 0.000 0.563 355 S CA -0.510 57.662 58.200 -0.046 0.000 1.045 355 S CB -0.464 62.698 63.200 -0.064 0.000 1.042 355 S HN 0.833 nan 8.310 nan 0.000 0.618 356 N N 0.566 119.242 118.700 -0.040 0.000 2.336 356 N HA 0.081 4.820 4.740 -0.001 0.000 0.189 356 N C 0.186 175.664 175.510 -0.053 0.000 1.113 356 N CA 0.135 53.158 53.050 -0.044 0.000 0.858 356 N CB 0.071 38.537 38.487 -0.035 0.000 0.970 356 N HN 0.361 nan 8.380 nan 0.000 0.471 357 K N 1.536 121.911 120.400 -0.041 0.000 2.356 357 K HA 0.163 4.482 4.320 -0.001 0.000 0.243 357 K C 0.561 177.162 176.600 0.001 0.000 1.072 357 K CA -0.316 55.958 56.287 -0.022 0.000 1.014 357 K CB 0.537 33.049 32.500 0.019 0.000 1.523 357 K HN 0.005 nan 8.250 nan 0.000 0.455 358 K N 0.889 121.238 120.400 -0.086 0.000 2.001 358 K HA -0.073 4.246 4.320 -0.001 0.000 0.208 358 K C 0.140 176.818 176.600 0.131 0.000 1.048 358 K CA 1.266 57.502 56.287 -0.084 0.000 0.932 358 K CB -0.024 32.255 32.500 -0.368 0.000 0.715 358 K HN 0.589 nan 8.250 nan 0.000 0.437 359 H N -0.537 118.496 119.070 -0.062 0.000 2.569 359 H HA 0.125 4.680 4.556 -0.001 0.000 0.357 359 H C -1.942 173.140 175.328 -0.411 0.000 1.153 359 H CA -2.559 53.313 56.048 -0.294 0.000 1.193 359 H CB 1.795 31.317 29.762 -0.400 0.000 1.602 359 H HN -0.062 nan 8.280 nan 0.000 0.523 360 P HA -0.063 nan 4.420 nan 0.000 0.233 360 P C -0.687 176.424 177.300 -0.315 0.000 1.167 360 P CA 0.866 63.631 63.100 -0.558 0.000 0.770 360 P CB 0.178 31.343 31.700 -0.892 0.000 0.837 361 F N -4.548 115.231 119.950 -0.284 0.000 2.770 361 F HA 0.597 5.124 4.527 -0.001 0.000 0.313 361 F C -3.300 172.142 175.800 -0.598 0.000 1.154 361 F CA -3.541 54.183 58.000 -0.461 0.000 0.923 361 F CB -0.633 38.090 39.000 -0.462 0.000 1.301 361 F HN -0.441 nan 8.300 nan 0.000 0.449 362 P HA 0.120 nan 4.420 nan 0.000 0.257 362 P C -0.788 176.148 177.300 -0.607 0.000 1.162 362 P CA 0.454 62.948 63.100 -1.010 0.000 0.762 362 P CB 0.076 30.878 31.700 -1.496 0.000 0.753 363 C N 5.824 124.871 119.300 -0.421 0.000 2.994 363 C HA 0.567 5.026 4.460 -0.001 0.000 0.304 363 C C -2.285 172.757 174.990 0.087 0.000 1.273 363 C CA -1.606 57.294 59.018 -0.196 0.000 1.537 363 C CB 2.326 29.673 27.740 -0.655 0.000 2.001 363 C HN 0.481 nan 8.230 nan 0.000 0.471 364 P HA 0.361 nan 4.420 nan 0.000 0.275 364 P C -0.688 176.687 177.300 0.124 0.000 1.228 364 P CA 0.575 63.663 63.100 -0.019 0.000 0.786 364 P CB 1.289 32.840 31.700 -0.247 0.000 0.927 365 T N 0.064 114.678 114.554 0.100 0.000 2.821 365 T HA 0.474 4.824 4.350 -0.001 0.000 0.306 365 T C -0.861 173.866 174.700 0.045 0.000 1.313 365 T CA -0.399 61.786 62.100 0.142 0.000 1.012 365 T CB 1.017 70.044 68.868 0.265 0.000 1.298 365 T HN 0.547 nan 8.240 nan 0.000 0.502 366 T N 1.058 115.639 114.554 0.045 0.000 2.922 366 T HA 0.419 4.768 4.350 -0.001 0.000 0.285 366 T C 0.905 175.600 174.700 -0.007 0.000 1.005 366 T CA -0.360 61.740 62.100 -0.000 0.000 1.061 366 T CB 0.603 69.505 68.868 0.057 0.000 1.007 366 T HN 0.567 nan 8.240 nan 0.000 0.502 367 Y N 0.808 121.137 120.300 0.048 0.000 2.151 367 Y HA -0.123 4.427 4.550 -0.001 0.000 0.284 367 Y C 2.978 178.855 175.900 -0.038 0.000 1.166 367 Y CA 1.786 59.893 58.100 0.012 0.000 1.163 367 Y CB -0.438 38.027 38.460 0.008 0.000 0.974 367 Y HN 0.662 nan 8.280 nan 0.000 0.511 368 R N -0.255 120.326 120.500 0.133 0.000 2.083 368 R HA -0.180 4.160 4.340 -0.001 0.000 0.237 368 R C 2.017 178.297 176.300 -0.033 0.000 1.137 368 R CA 2.184 58.303 56.100 0.030 0.000 0.951 368 R CB -0.470 29.849 30.300 0.033 0.000 0.851 368 R HN 0.276 nan 8.270 nan 0.000 0.434 369 T N 0.367 114.922 114.554 0.003 0.000 2.746 369 T HA -0.086 4.264 4.350 -0.001 0.000 0.267 369 T C 1.783 176.369 174.700 -0.191 0.000 1.039 369 T CA 1.289 63.382 62.100 -0.012 0.000 1.142 369 T CB -0.242 68.654 68.868 0.047 0.000 0.866 369 T HN 0.453 nan 8.240 nan 0.000 0.444 370 A N 1.085 123.816 122.820 -0.150 0.000 1.930 370 A HA 0.052 4.371 4.320 -0.001 0.000 0.217 370 A C 2.077 179.475 177.584 -0.311 0.000 1.175 370 A CA 1.023 52.867 52.037 -0.322 0.000 0.627 370 A CB -0.569 18.093 19.000 -0.563 0.000 0.815 370 A HN 0.332 nan 8.150 nan 0.000 0.443 371 L N -0.483 120.626 121.223 -0.190 0.000 2.313 371 L HA 0.005 4.345 4.340 -0.001 0.000 0.214 371 L C 2.299 179.023 176.870 -0.244 0.000 1.119 371 L CA 1.977 56.715 54.840 -0.169 0.000 0.809 371 L CB -1.057 40.945 42.059 -0.095 0.000 0.933 371 L HN 0.355 nan 8.230 nan 0.000 0.449 372 T N -2.515 111.838 114.554 -0.335 0.000 3.010 372 T HA -0.012 4.337 4.350 -0.001 0.000 0.252 372 T C 1.276 175.533 174.700 -0.739 0.000 1.047 372 T CA 0.904 62.671 62.100 -0.555 0.000 1.140 372 T CB 0.045 68.481 68.868 -0.721 0.000 0.885 372 T HN 0.167 nan 8.240 nan 0.000 0.464 373 Y N -1.433 118.587 120.300 -0.467 0.000 2.467 373 Y HA 0.327 4.877 4.550 -0.001 0.000 0.259 373 Y C 1.248 176.838 175.900 -0.515 0.000 1.084 373 Y CA -0.422 57.340 58.100 -0.564 0.000 1.275 373 Y CB 0.410 38.411 38.460 -0.766 0.000 1.208 373 Y HN 0.170 nan 8.280 nan 0.000 0.511 374 Y N -1.283 118.938 120.300 -0.132 0.000 2.498 374 Y HA 0.337 4.887 4.550 -0.001 0.000 0.259 374 Y C 0.098 175.880 175.900 -0.197 0.000 1.086 374 Y CA -0.708 57.269 58.100 -0.205 0.000 1.287 374 Y CB 0.271 38.494 38.460 -0.396 0.000 1.146 374 Y HN -0.167 nan 8.280 nan 0.000 0.523 375 L N 0.612 121.774 121.223 -0.101 0.000 2.334 375 L HA 0.313 4.653 4.340 -0.001 0.000 0.272 375 L C -0.296 176.548 176.870 -0.043 0.000 1.020 375 L CA -1.118 53.684 54.840 -0.063 0.000 0.812 375 L CB 0.914 42.914 42.059 -0.099 0.000 1.264 375 L HN -0.058 nan 8.230 nan 0.000 0.439 376 D N 2.574 122.975 120.400 0.001 0.000 2.347 376 D HA 0.224 4.863 4.640 -0.001 0.000 0.235 376 D C 0.581 176.879 176.300 -0.004 0.000 1.149 376 D CA -0.113 53.890 54.000 0.005 0.000 0.850 376 D CB 0.754 41.578 40.800 0.041 0.000 1.061 376 D HN 0.546 nan 8.370 nan 0.000 0.487 377 I N 1.234 121.781 120.570 -0.037 0.000 4.081 377 I HA 0.171 4.341 4.170 -0.001 0.000 0.333 377 I C 0.647 176.731 176.117 -0.055 0.000 1.413 377 I CA -0.229 61.041 61.300 -0.050 0.000 1.110 377 I CB 0.487 38.425 38.000 -0.102 0.000 1.082 377 I HN 0.207 nan 8.210 nan 0.000 0.402 378 T N -3.361 111.184 114.554 -0.015 0.000 2.964 378 T HA 0.271 4.620 4.350 -0.001 0.000 0.249 378 T C 0.876 175.639 174.700 0.105 0.000 1.000 378 T CA -0.145 61.973 62.100 0.029 0.000 0.992 378 T CB -0.190 68.674 68.868 -0.007 0.000 1.087 378 T HN 0.134 nan 8.240 nan 0.000 0.489 379 N N 3.215 121.960 118.700 0.076 0.000 2.399 379 N HA 0.340 5.080 4.740 -0.001 0.000 0.250 379 N C -2.804 172.753 175.510 0.078 0.000 1.272 379 N CA -1.440 51.656 53.050 0.077 0.000 0.928 379 N CB 0.385 38.913 38.487 0.068 0.000 1.158 379 N HN 0.195 nan 8.380 nan 0.000 0.463 380 P HA 0.219 nan 4.420 nan 0.000 0.271 380 P C -2.312 175.053 177.300 0.108 0.000 1.216 380 P CA -0.637 62.489 63.100 0.043 0.000 0.771 380 P CB 0.040 31.727 31.700 -0.021 0.000 0.864 381 P HA 0.117 nan 4.420 nan 0.000 0.268 381 P C 0.106 177.567 177.300 0.267 0.000 1.205 381 P CA -0.016 63.189 63.100 0.175 0.000 0.771 381 P CB 0.493 32.294 31.700 0.167 0.000 0.858 382 R N 1.054 121.674 120.500 0.201 0.000 2.801 382 R HA 0.081 4.421 4.340 -0.001 0.000 0.273 382 R C 1.756 178.093 176.300 0.062 0.000 1.080 382 R CA 0.327 56.533 56.100 0.177 0.000 1.197 382 R CB -0.679 29.685 30.300 0.108 0.000 1.109 382 R HN 0.569 nan 8.270 nan 0.000 0.535 383 T N -1.565 112.895 114.554 -0.156 0.000 2.777 383 T HA -0.181 4.169 4.350 -0.001 0.000 0.266 383 T C 1.457 176.121 174.700 -0.059 0.000 1.040 383 T CA 1.412 63.303 62.100 -0.348 0.000 1.141 383 T CB -0.235 68.361 68.868 -0.453 0.000 0.868 383 T HN 0.669 nan 8.240 nan 0.000 0.444 384 N N 1.666 120.374 118.700 0.013 0.000 2.244 384 N HA -0.093 4.646 4.740 -0.001 0.000 0.183 384 N C 2.057 177.633 175.510 0.111 0.000 1.016 384 N CA 1.377 54.474 53.050 0.079 0.000 0.866 384 N CB -0.611 37.900 38.487 0.039 0.000 0.980 384 N HN 0.418 nan 8.380 nan 0.000 0.430 385 V N 1.158 121.127 119.914 0.093 0.000 2.515 385 V HA -0.044 4.075 4.120 -0.001 0.000 0.250 385 V C 2.305 178.464 176.094 0.108 0.000 1.058 385 V CA 0.821 63.181 62.300 0.099 0.000 1.064 385 V CB -0.434 31.446 31.823 0.096 0.000 0.675 385 V HN 0.248 nan 8.190 nan 0.000 0.461 386 L N -1.136 120.153 121.223 0.110 0.000 2.217 386 L HA -0.089 4.251 4.340 -0.001 0.000 0.211 386 L C 2.433 179.348 176.870 0.075 0.000 1.107 386 L CA 1.585 56.478 54.840 0.087 0.000 0.783 386 L CB -0.671 41.442 42.059 0.091 0.000 0.919 386 L HN 0.463 nan 8.230 nan 0.000 0.442 387 Y N 1.355 121.652 120.300 -0.005 0.000 2.114 387 Y HA -0.249 4.301 4.550 -0.001 0.000 0.284 387 Y C 2.502 178.413 175.900 0.018 0.000 1.143 387 Y CA 1.527 59.645 58.100 0.031 0.000 1.135 387 Y CB -0.217 38.283 38.460 0.068 0.000 0.980 387 Y HN 0.175 nan 8.280 nan 0.000 0.499 388 E N -0.280 120.098 120.200 0.297 0.000 2.204 388 E HA -0.185 4.164 4.350 -0.001 0.000 0.195 388 E C 2.207 178.867 176.600 0.101 0.000 0.990 388 E CA 1.228 57.737 56.400 0.182 0.000 0.821 388 E CB -0.207 29.576 29.700 0.138 0.000 0.750 388 E HN 0.483 nan 8.360 nan 0.000 0.477 389 L N 0.175 121.448 121.223 0.083 0.000 2.209 389 L HA -0.020 4.319 4.340 -0.001 0.000 0.207 389 L C 2.593 179.483 176.870 0.034 0.000 1.094 389 L CA 0.460 55.371 54.840 0.118 0.000 0.790 389 L CB -0.426 41.688 42.059 0.091 0.000 0.932 389 L HN 0.090 nan 8.230 nan 0.000 0.447 390 A N 1.065 123.826 122.820 -0.098 0.000 1.971 390 A HA -0.323 3.996 4.320 -0.001 0.000 0.222 390 A C 2.253 179.716 177.584 -0.203 0.000 1.182 390 A CA 2.275 54.156 52.037 -0.260 0.000 0.649 390 A CB -0.740 17.877 19.000 -0.637 0.000 0.818 390 A HN 0.681 nan 8.150 nan 0.000 0.458 391 Q N -1.896 117.774 119.800 -0.216 0.000 2.248 391 Q HA -0.213 4.127 4.340 -0.001 0.000 0.208 391 Q C 0.803 176.590 176.000 -0.354 0.000 0.984 391 Q CA 1.862 57.484 55.803 -0.302 0.000 0.875 391 Q CB -0.603 27.876 28.738 -0.431 0.000 0.910 391 Q HN 0.738 nan 8.270 nan 0.000 0.433 392 Y N 0.833 121.140 120.300 0.011 0.000 2.537 392 Y HA 0.472 5.021 4.550 -0.001 0.000 0.303 392 Y C 0.386 176.283 175.900 -0.005 0.000 1.176 392 Y CA -0.305 57.803 58.100 0.013 0.000 1.273 392 Y CB 0.118 38.588 38.460 0.018 0.000 1.110 392 Y HN 0.170 nan 8.280 nan 0.000 0.518 393 A N -0.402 122.443 122.820 0.043 0.000 2.260 393 A HA 0.450 4.770 4.320 -0.001 0.000 0.312 393 A C 1.050 178.644 177.584 0.016 0.000 1.321 393 A CA -0.320 51.724 52.037 0.012 0.000 0.928 393 A CB 0.446 19.400 19.000 -0.078 0.000 1.158 393 A HN 0.347 nan 8.150 nan 0.000 0.542 394 S N 1.625 117.349 115.700 0.039 0.000 2.343 394 S HA -0.086 4.383 4.470 -0.001 0.000 0.219 394 S C 0.806 175.418 174.600 0.020 0.000 1.033 394 S CA 0.951 59.171 58.200 0.034 0.000 1.014 394 S CB -0.217 63.008 63.200 0.041 0.000 0.915 394 S HN 0.778 nan 8.310 nan 0.000 0.435 395 E N 2.619 122.832 120.200 0.022 0.000 2.161 395 E HA 0.054 4.404 4.350 -0.001 0.000 0.263 395 E C -1.566 175.033 176.600 -0.002 0.000 1.185 395 E CA -1.586 54.824 56.400 0.017 0.000 0.938 395 E CB 0.635 30.355 29.700 0.033 0.000 1.023 395 E HN 0.289 nan 8.360 nan 0.000 0.433 396 P HA -0.237 nan 4.420 nan 0.000 0.218 396 P C 1.517 178.804 177.300 -0.021 0.000 1.146 396 P CA 1.069 64.161 63.100 -0.013 0.000 0.820 396 P CB 0.414 32.111 31.700 -0.006 0.000 0.778 397 S N 0.172 115.865 115.700 -0.011 0.000 2.359 397 S HA -0.223 4.246 4.470 -0.001 0.000 0.223 397 S C 2.010 176.601 174.600 -0.016 0.000 1.039 397 S CA 1.748 59.942 58.200 -0.011 0.000 1.042 397 S CB -0.726 62.478 63.200 0.008 0.000 0.915 397 S HN 0.200 nan 8.310 nan 0.000 0.439 398 E N 0.372 120.561 120.200 -0.019 0.000 2.047 398 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 398 E C 2.386 178.833 176.600 -0.256 0.000 0.987 398 E CA 1.182 57.518 56.400 -0.107 0.000 0.799 398 E CB -0.291 29.369 29.700 -0.067 0.000 0.752 398 E HN 0.673 nan 8.360 nan 0.000 0.449 399 Q N 0.887 120.576 119.800 -0.185 0.000 2.152 399 Q HA -0.272 4.067 4.340 -0.001 0.000 0.206 399 Q C 1.983 177.856 176.000 -0.213 0.000 0.985 399 Q CA 1.460 57.128 55.803 -0.225 0.000 0.863 399 Q CB 0.075 28.743 28.738 -0.116 0.000 0.904 399 Q HN 0.283 nan 8.270 nan 0.000 0.422 400 E N -0.721 119.432 120.200 -0.078 0.000 2.047 400 E HA -0.226 4.123 4.350 -0.001 0.000 0.191 400 E C 1.883 178.472 176.600 -0.018 0.000 0.987 400 E CA 1.057 57.459 56.400 0.003 0.000 0.799 400 E CB -0.197 29.495 29.700 -0.013 0.000 0.752 400 E HN 0.568 nan 8.360 nan 0.000 0.449 401 H N 0.326 119.282 119.070 -0.189 0.000 2.353 401 H HA -0.128 4.428 4.556 -0.001 0.000 0.298 401 H C 2.269 177.449 175.328 -0.247 0.000 1.103 401 H CA 1.098 57.022 56.048 -0.207 0.000 1.293 401 H CB 0.077 29.694 29.762 -0.242 0.000 1.372 401 H HN 0.104 nan 8.280 nan 0.000 0.501 402 L N -0.200 120.832 121.223 -0.317 0.000 2.265 402 L HA -0.201 4.139 4.340 -0.001 0.000 0.215 402 L C 2.129 178.827 176.870 -0.287 0.000 1.117 402 L CA 0.636 55.262 54.840 -0.358 0.000 0.782 402 L CB -0.279 41.491 42.059 -0.482 0.000 0.914 402 L HN 0.497 nan 8.230 nan 0.000 0.441 403 H N -0.056 118.917 119.070 -0.161 0.000 2.431 403 H HA 0.070 4.625 4.556 -0.001 0.000 0.295 403 H C 0.952 176.204 175.328 -0.126 0.000 1.038 403 H CA 0.498 56.408 56.048 -0.230 0.000 1.360 403 H CB 0.224 29.819 29.762 -0.278 0.000 1.433 403 H HN 0.206 nan 8.280 nan 0.000 0.536 404 K N 0.750 121.188 120.400 0.064 0.000 2.989 404 K HA 0.046 4.365 4.320 -0.001 0.000 0.264 404 K C 0.199 176.869 176.600 0.116 0.000 1.228 404 K CA 0.060 56.391 56.287 0.072 0.000 1.186 404 K CB 0.301 32.840 32.500 0.065 0.000 1.409 404 K HN 0.106 nan 8.250 nan 0.000 0.271 405 M N -1.480 118.168 119.600 0.080 0.000 1.676 405 M HA 0.099 4.578 4.480 -0.001 0.000 0.184 405 M C 1.124 177.405 176.300 -0.032 0.000 1.292 405 M CA 0.440 55.812 55.300 0.119 0.000 0.847 405 M CB 0.303 33.000 32.600 0.162 0.000 1.623 405 M HN 0.215 nan 8.290 nan 0.000 0.603 406 A N 0.298 123.087 122.820 -0.052 0.000 2.206 406 A HA 0.288 4.608 4.320 -0.001 0.000 0.211 406 A C 0.785 178.363 177.584 -0.010 0.000 1.158 406 A CA 0.358 52.362 52.037 -0.054 0.000 0.761 406 A CB -0.909 18.116 19.000 0.041 0.000 0.801 406 A HN 0.449 nan 8.150 nan 0.000 0.473 407 S N 0.464 116.163 115.700 -0.002 0.000 2.550 407 S HA 0.156 4.625 4.470 -0.001 0.000 0.285 407 S C 0.812 175.422 174.600 0.017 0.000 1.326 407 S CA 0.255 58.459 58.200 0.008 0.000 1.037 407 S CB 0.570 63.781 63.200 0.019 0.000 0.838 407 S HN 0.540 nan 8.310 nan 0.000 0.519 408 S N 1.059 116.771 115.700 0.019 0.000 2.587 408 S HA 0.229 4.698 4.470 -0.001 0.000 0.252 408 S C 0.953 175.571 174.600 0.029 0.000 1.282 408 S CA -0.079 58.135 58.200 0.023 0.000 0.977 408 S CB 0.211 63.423 63.200 0.021 0.000 1.015 408 S HN 0.847 nan 8.310 nan 0.000 0.557 409 S N -0.618 115.099 115.700 0.030 0.000 2.639 409 S HA 0.367 4.836 4.470 -0.001 0.000 0.252 409 S C 0.976 175.597 174.600 0.035 0.000 1.413 409 S CA 1.106 59.327 58.200 0.035 0.000 0.974 409 S CB -1.370 61.847 63.200 0.029 0.000 0.899 409 S HN 1.916 nan 8.310 nan 0.000 0.562 410 G N 1.484 110.306 108.800 0.037 0.000 2.539 410 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.256 410 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.256 410 G C -0.140 174.786 174.900 0.044 0.000 1.233 410 G CA 0.375 45.496 45.100 0.035 0.000 0.936 410 G HN 0.969 nan 8.290 nan 0.000 0.571 411 E N 0.566 120.788 120.200 0.036 0.000 2.570 411 E HA 0.274 4.623 4.350 -0.001 0.000 0.263 411 E C 1.814 178.448 176.600 0.057 0.000 1.390 411 E CA 0.901 57.325 56.400 0.041 0.000 1.115 411 E CB -0.499 29.215 29.700 0.024 0.000 0.970 411 E HN 2.095 nan 8.360 nan 0.000 0.545 412 G N 0.648 109.488 108.800 0.067 0.000 2.916 412 G HA2 -0.478 3.482 3.960 -0.001 0.000 0.234 412 G HA3 -0.478 3.482 3.960 -0.001 0.000 0.234 412 G C 1.136 176.122 174.900 0.143 0.000 1.147 412 G CA 1.416 46.574 45.100 0.096 0.000 0.788 412 G HN 0.541 nan 8.290 nan 0.000 0.536 413 K N 1.166 121.638 120.400 0.120 0.000 2.459 413 K HA 0.157 4.477 4.320 -0.001 0.000 0.193 413 K C 1.837 178.537 176.600 0.167 0.000 1.030 413 K CA 1.173 57.550 56.287 0.148 0.000 1.026 413 K CB -0.048 32.510 32.500 0.097 0.000 0.809 413 K HN 0.583 nan 8.250 nan 0.000 0.504 414 E N -0.185 120.096 120.200 0.135 0.000 2.489 414 E HA -0.029 4.320 4.350 -0.001 0.000 0.204 414 E C 1.198 177.877 176.600 0.131 0.000 1.006 414 E CA -0.078 56.390 56.400 0.114 0.000 0.936 414 E CB 0.426 30.174 29.700 0.079 0.000 1.002 414 E HN 0.127 nan 8.360 nan 0.000 0.488 415 L N -0.160 121.164 121.223 0.168 0.000 2.253 415 L HA 0.051 4.390 4.340 -0.001 0.000 0.205 415 L C 2.031 179.061 176.870 0.267 0.000 1.078 415 L CA 1.193 56.152 54.840 0.198 0.000 0.805 415 L CB -0.327 41.846 42.059 0.189 0.000 0.963 415 L HN 0.035 nan 8.230 nan 0.000 0.459 416 Y N 0.364 120.763 120.300 0.165 0.000 2.163 416 Y HA -0.157 4.392 4.550 -0.001 0.000 0.288 416 Y C 2.022 178.010 175.900 0.146 0.000 1.136 416 Y CA 1.987 60.191 58.100 0.173 0.000 1.147 416 Y CB -0.377 38.161 38.460 0.130 0.000 0.987 416 Y HN 0.164 nan 8.280 nan 0.000 0.509 417 L N -0.610 120.636 121.223 0.039 0.000 2.456 417 L HA -0.122 4.218 4.340 -0.001 0.000 0.224 417 L C 2.466 179.304 176.870 -0.054 0.000 1.148 417 L CA 1.276 56.081 54.840 -0.059 0.000 0.825 417 L CB -0.499 41.603 42.059 0.071 0.000 0.937 417 L HN 0.266 nan 8.230 nan 0.000 0.450 418 S N -1.080 114.631 115.700 0.018 0.000 2.694 418 S HA -0.087 4.382 4.470 -0.001 0.000 0.225 418 S C 1.487 176.133 174.600 0.077 0.000 1.012 418 S CA -0.243 57.989 58.200 0.053 0.000 0.896 418 S CB -0.324 62.940 63.200 0.107 0.000 0.838 418 S HN 0.477 nan 8.310 nan 0.000 0.604 419 W N 2.018 123.290 121.300 -0.046 0.000 2.402 419 W HA 0.071 4.730 4.660 -0.001 0.000 0.286 419 W C 1.763 178.220 176.519 -0.103 0.000 1.221 419 W CA 1.402 58.717 57.345 -0.050 0.000 1.257 419 W CB -0.199 29.263 29.460 0.003 0.000 1.120 419 W HN 0.161 nan 8.180 nan 0.000 0.551 420 V N -1.369 118.503 119.914 -0.070 0.000 2.490 420 V HA -0.145 3.974 4.120 -0.001 0.000 0.238 420 V C 1.817 177.718 176.094 -0.321 0.000 1.056 420 V CA 1.345 63.484 62.300 -0.268 0.000 1.075 420 V CB -0.841 30.859 31.823 -0.206 0.000 0.746 420 V HN -0.100 nan 8.190 nan 0.000 0.479 421 V N -0.153 119.519 119.914 -0.404 0.000 2.307 421 V HA -0.160 3.959 4.120 -0.001 0.000 0.245 421 V C 2.633 178.630 176.094 -0.162 0.000 1.045 421 V CA 1.893 64.021 62.300 -0.287 0.000 1.024 421 V CB -0.445 31.191 31.823 -0.311 0.000 0.651 421 V HN 0.495 nan 8.190 nan 0.000 0.449 422 E N 0.247 120.366 120.200 -0.134 0.000 2.072 422 E HA -0.094 4.255 4.350 -0.001 0.000 0.190 422 E C 2.169 178.715 176.600 -0.090 0.000 0.982 422 E CA 1.399 57.748 56.400 -0.084 0.000 0.803 422 E CB -0.273 29.398 29.700 -0.048 0.000 0.755 422 E HN 0.516 nan 8.360 nan 0.000 0.453 423 A N 0.666 123.402 122.820 -0.140 0.000 2.235 423 A HA -0.032 4.287 4.320 -0.001 0.000 0.208 423 A C 0.586 178.061 177.584 -0.181 0.000 1.172 423 A CA 0.101 52.032 52.037 -0.177 0.000 0.786 423 A CB -0.132 18.684 19.000 -0.307 0.000 0.804 423 A HN 0.119 nan 8.150 nan 0.000 0.479 424 R N -0.632 119.779 120.500 -0.148 0.000 3.416 424 R HA -0.151 4.188 4.340 -0.001 0.000 0.263 424 R C -0.636 175.533 176.300 -0.218 0.000 1.053 424 R CA 0.714 56.752 56.100 -0.103 0.000 0.705 424 R CB -2.042 28.292 30.300 0.056 0.000 1.124 424 R HN 0.681 nan 8.270 nan 0.000 0.444 425 R N 1.741 122.039 120.500 -0.336 0.000 2.421 425 R HA 0.025 4.365 4.340 -0.001 0.000 0.305 425 R C 0.776 176.896 176.300 -0.300 0.000 1.039 425 R CA 0.011 55.831 56.100 -0.468 0.000 1.003 425 R CB 0.317 30.257 30.300 -0.599 0.000 0.959 425 R HN 0.304 nan 8.270 nan 0.000 0.427 426 H N 0.815 119.812 119.070 -0.123 0.000 2.499 426 H HA 0.094 4.649 4.556 -0.001 0.000 0.352 426 H C 1.152 176.445 175.328 -0.059 0.000 1.237 426 H CA -1.103 54.903 56.048 -0.070 0.000 1.343 426 H CB 0.401 30.126 29.762 -0.062 0.000 1.578 426 H HN 0.427 nan 8.280 nan 0.000 0.577 427 I N 0.204 120.893 120.570 0.197 0.000 2.181 427 I HA -0.275 3.894 4.170 -0.001 0.000 0.247 427 I C 1.872 178.073 176.117 0.140 0.000 1.081 427 I CA 1.426 62.801 61.300 0.124 0.000 1.340 427 I CB -0.769 37.269 38.000 0.063 0.000 1.036 427 I HN 0.718 nan 8.210 nan 0.000 0.417 428 L N 0.624 121.970 121.223 0.204 0.000 2.093 428 L HA -0.009 4.330 4.340 -0.001 0.000 0.208 428 L C 2.433 179.392 176.870 0.149 0.000 1.085 428 L CA 2.106 57.027 54.840 0.136 0.000 0.755 428 L CB -1.162 40.912 42.059 0.025 0.000 0.904 428 L HN 0.284 nan 8.230 nan 0.000 0.435 429 A N -0.308 122.610 122.820 0.163 0.000 1.930 429 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 429 A C 2.162 179.671 177.584 -0.125 0.000 1.175 429 A CA 1.716 53.678 52.037 -0.124 0.000 0.627 429 A CB -0.687 18.027 19.000 -0.476 0.000 0.815 429 A HN 0.418 nan 8.150 nan 0.000 0.443 430 I N 0.089 120.620 120.570 -0.064 0.000 2.226 430 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 430 I C 2.425 178.616 176.117 0.122 0.000 1.100 430 I CA 1.298 62.622 61.300 0.039 0.000 1.374 430 I CB -1.233 36.860 38.000 0.155 0.000 1.057 430 I HN 0.314 nan 8.210 nan 0.000 0.413 431 L N -0.042 121.241 121.223 0.101 0.000 2.131 431 L HA -0.221 4.118 4.340 -0.001 0.000 0.210 431 L C 2.580 179.494 176.870 0.073 0.000 1.092 431 L CA 1.246 56.147 54.840 0.101 0.000 0.759 431 L CB -0.553 41.543 42.059 0.062 0.000 0.903 431 L HN 0.344 nan 8.230 nan 0.000 0.435 432 Q N -0.477 119.343 119.800 0.032 0.000 2.187 432 Q HA -0.135 4.204 4.340 -0.001 0.000 0.199 432 Q C 1.420 177.421 176.000 0.001 0.000 0.957 432 Q CA 0.992 56.803 55.803 0.013 0.000 0.857 432 Q CB 0.082 28.816 28.738 -0.006 0.000 0.929 432 Q HN 0.473 nan 8.270 nan 0.000 0.453 433 D N -0.624 119.754 120.400 -0.038 0.000 2.289 433 D HA -0.057 4.582 4.640 -0.001 0.000 0.207 433 D C -0.208 175.995 176.300 -0.162 0.000 0.966 433 D CA 0.903 54.844 54.000 -0.098 0.000 0.868 433 D CB 0.284 41.028 40.800 -0.093 0.000 0.943 433 D HN 0.174 nan 8.370 nan 0.000 0.514 434 Y N 0.618 120.993 120.300 0.125 0.000 2.747 434 Y HA 0.246 4.796 4.550 -0.001 0.000 0.362 434 Y C -1.640 174.295 175.900 0.058 0.000 1.026 434 Y CA -2.884 55.264 58.100 0.079 0.000 1.135 434 Y CB 1.124 39.624 38.460 0.067 0.000 1.175 434 Y HN -0.090 nan 8.280 nan 0.000 0.643 435 P HA -0.151 nan 4.420 nan 0.000 0.229 435 P C 0.994 178.354 177.300 0.099 0.000 1.150 435 P CA 1.358 64.522 63.100 0.107 0.000 0.765 435 P CB 0.281 32.026 31.700 0.074 0.000 0.783 436 S N -1.784 113.987 115.700 0.118 0.000 2.577 436 S HA 0.118 4.587 4.470 -0.001 0.000 0.219 436 S C 0.653 175.306 174.600 0.088 0.000 0.962 436 S CA -0.459 57.792 58.200 0.085 0.000 0.921 436 S CB -0.731 62.511 63.200 0.070 0.000 0.789 436 S HN -0.003 nan 8.310 nan 0.000 0.497 437 L N 3.413 124.703 121.223 0.112 0.000 2.302 437 L HA 0.537 4.877 4.340 -0.001 0.000 0.285 437 L C -0.611 176.311 176.870 0.087 0.000 1.090 437 L CA -0.143 54.764 54.840 0.113 0.000 0.866 437 L CB 0.003 42.148 42.059 0.144 0.000 1.244 437 L HN 0.025 nan 8.230 nan 0.000 0.435 438 R N 5.621 126.168 120.500 0.078 0.000 2.564 438 R HA 0.457 4.797 4.340 -0.001 0.000 0.282 438 R C -2.566 173.700 176.300 -0.056 0.000 1.573 438 R CA -1.771 54.338 56.100 0.016 0.000 1.588 438 R CB 0.197 30.508 30.300 0.019 0.000 1.154 438 R HN 0.435 nan 8.270 nan 0.000 0.606 439 P HA 0.406 nan 4.420 nan 0.000 0.278 439 P C -2.624 174.406 177.300 -0.450 0.000 1.258 439 P CA -1.800 60.939 63.100 -0.602 0.000 0.811 439 P CB 0.506 31.890 31.700 -0.527 0.000 1.063 440 P HA 0.220 nan 4.420 nan 0.000 0.271 440 P C 1.100 178.293 177.300 -0.178 0.000 1.220 440 P CA -0.033 62.920 63.100 -0.246 0.000 0.768 440 P CB 0.347 31.956 31.700 -0.151 0.000 0.848 441 I N 2.681 123.128 120.570 -0.205 0.000 2.567 441 I HA -0.259 3.911 4.170 -0.001 0.000 0.257 441 I C 1.433 177.521 176.117 -0.048 0.000 1.184 441 I CA 1.814 62.971 61.300 -0.239 0.000 1.451 441 I CB -0.036 37.642 38.000 -0.536 0.000 1.089 441 I HN 0.389 nan 8.210 nan 0.000 0.441 442 D N -1.151 119.296 120.400 0.077 0.000 2.183 442 D HA -0.323 4.316 4.640 -0.001 0.000 0.203 442 D C 2.189 178.648 176.300 0.264 0.000 0.969 442 D CA 1.356 55.554 54.000 0.331 0.000 0.842 442 D CB -0.386 40.587 40.800 0.287 0.000 0.957 442 D HN 0.555 nan 8.370 nan 0.000 0.484 443 H N -1.101 118.005 119.070 0.059 0.000 2.482 443 H HA 0.061 4.616 4.556 -0.001 0.000 0.286 443 H C 1.878 177.256 175.328 0.085 0.000 1.017 443 H CA 0.217 56.310 56.048 0.075 0.000 1.322 443 H CB 0.258 30.049 29.762 0.048 0.000 1.426 443 H HN 0.196 nan 8.280 nan 0.000 0.546 444 L N 0.421 121.685 121.223 0.070 0.000 2.156 444 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 444 L C 2.075 179.002 176.870 0.095 0.000 1.095 444 L CA 1.115 55.961 54.840 0.009 0.000 0.770 444 L CB -0.722 41.318 42.059 -0.032 0.000 0.914 444 L HN 0.365 nan 8.230 nan 0.000 0.439 445 C N -0.375 119.027 119.300 0.171 0.000 2.440 445 C HA -0.109 4.351 4.460 -0.001 0.000 0.278 445 C C 2.648 177.793 174.990 0.258 0.000 1.295 445 C CA 0.897 60.051 59.018 0.228 0.000 1.738 445 C CB -0.801 27.149 27.740 0.351 0.000 1.987 445 C HN 0.643 nan 8.230 nan 0.000 0.492 446 E N 0.493 120.834 120.200 0.236 0.000 2.347 446 E HA -0.086 4.263 4.350 -0.001 0.000 0.196 446 E C 1.801 178.525 176.600 0.208 0.000 1.008 446 E CA 0.739 57.258 56.400 0.198 0.000 0.852 446 E CB 0.018 29.864 29.700 0.244 0.000 0.783 446 E HN 0.648 nan 8.360 nan 0.000 0.505 447 L N 0.673 122.004 121.223 0.180 0.000 2.307 447 L HA 0.137 4.476 4.340 -0.001 0.000 0.211 447 L C 1.093 178.034 176.870 0.118 0.000 1.099 447 L CA 0.009 54.930 54.840 0.136 0.000 0.816 447 L CB -0.015 42.087 42.059 0.071 0.000 0.952 447 L HN 0.084 nan 8.230 nan 0.000 0.455 448 L N 0.444 121.736 121.223 0.115 0.000 2.436 448 L HA 0.248 4.587 4.340 -0.001 0.000 0.265 448 L C -2.116 174.821 176.870 0.112 0.000 1.168 448 L CA -1.764 53.135 54.840 0.098 0.000 0.815 448 L CB -0.047 42.055 42.059 0.072 0.000 1.109 448 L HN -0.187 nan 8.230 nan 0.000 0.462 449 P HA 0.295 nan 4.420 nan 0.000 0.280 449 P C -0.889 176.472 177.300 0.102 0.000 1.272 449 P CA -0.847 62.316 63.100 0.105 0.000 0.819 449 P CB 0.594 32.351 31.700 0.095 0.000 1.122 450 R N 0.544 121.113 120.500 0.115 0.000 2.594 450 R HA 0.208 4.547 4.340 -0.001 0.000 0.272 450 R C -0.096 176.267 176.300 0.104 0.000 1.074 450 R CA -0.707 55.464 56.100 0.118 0.000 1.105 450 R CB -0.395 29.985 30.300 0.133 0.000 1.008 450 R HN 0.442 nan 8.270 nan 0.000 0.472 451 L N 3.398 124.678 121.223 0.095 0.000 2.418 451 L HA 0.034 4.373 4.340 -0.001 0.000 0.274 451 L C 0.072 177.035 176.870 0.154 0.000 1.135 451 L CA 0.561 55.451 54.840 0.082 0.000 0.870 451 L CB 0.528 42.606 42.059 0.033 0.000 1.154 451 L HN 0.323 nan 8.230 nan 0.000 0.462 452 Q N 3.785 123.675 119.800 0.150 0.000 2.221 452 Q HA 0.546 4.885 4.340 -0.001 0.000 0.242 452 Q C -0.227 175.894 176.000 0.201 0.000 0.940 452 Q CA -0.415 55.511 55.803 0.205 0.000 0.896 452 Q CB 1.402 30.238 28.738 0.163 0.000 1.226 452 Q HN 0.829 nan 8.270 nan 0.000 0.463 453 A N 1.617 124.555 122.820 0.196 0.000 2.386 453 A HA 0.423 4.743 4.320 -0.001 0.000 0.248 453 A C -0.172 177.363 177.584 -0.083 0.000 1.082 453 A CA -0.217 51.760 52.037 -0.100 0.000 0.789 453 A CB 0.286 19.022 19.000 -0.440 0.000 1.025 453 A HN 0.495 nan 8.150 nan 0.000 0.490 454 R N -0.063 120.348 120.500 -0.148 0.000 2.460 454 R HA 0.553 4.892 4.340 -0.001 0.000 0.303 454 R C -1.594 174.568 176.300 -0.230 0.000 0.968 454 R CA -0.162 55.910 56.100 -0.045 0.000 0.889 454 R CB 0.840 31.237 30.300 0.162 0.000 1.123 454 R HN 0.679 nan 8.270 nan 0.000 0.455 455 Y N 1.919 122.028 120.300 -0.317 0.000 2.387 455 Y HA 0.476 5.025 4.550 -0.001 0.000 0.330 455 Y C -0.570 174.912 175.900 -0.698 0.000 1.133 455 Y CA -0.283 57.607 58.100 -0.350 0.000 1.152 455 Y CB 1.284 39.529 38.460 -0.359 0.000 1.215 455 Y HN 0.438 nan 8.280 nan 0.000 0.466 456 Y N -0.777 119.533 120.300 0.016 0.000 2.504 456 Y HA 0.342 4.892 4.550 -0.001 0.000 0.344 456 Y C -0.316 175.634 175.900 0.083 0.000 1.023 456 Y CA -1.403 56.704 58.100 0.012 0.000 1.020 456 Y CB 2.011 40.452 38.460 -0.032 0.000 1.282 456 Y HN 0.399 nan 8.280 nan 0.000 0.454 457 S N 3.898 119.700 115.700 0.171 0.000 2.429 457 S HA 0.274 4.743 4.470 -0.001 0.000 0.292 457 S C 0.207 174.843 174.600 0.060 0.000 1.183 457 S CA -0.468 57.813 58.200 0.135 0.000 1.088 457 S CB -0.632 62.546 63.200 -0.038 0.000 1.018 457 S HN 0.432 nan 8.310 nan 0.000 0.511 458 I N 2.652 123.246 120.570 0.041 0.000 3.015 458 I HA -0.166 4.003 4.170 -0.001 0.000 0.309 458 I C 1.145 177.265 176.117 0.005 0.000 1.229 458 I CA 0.123 61.419 61.300 -0.006 0.000 1.430 458 I CB 0.152 38.128 38.000 -0.040 0.000 1.347 458 I HN 0.708 nan 8.210 nan 0.000 0.544 459 A N 5.732 128.556 122.820 0.007 0.000 2.640 459 A HA 0.344 4.663 4.320 -0.001 0.000 0.282 459 A C 0.448 178.010 177.584 -0.038 0.000 1.357 459 A CA 0.044 52.088 52.037 0.012 0.000 0.946 459 A CB -0.338 18.717 19.000 0.091 0.000 1.065 459 A HN 0.733 nan 8.150 nan 0.000 0.541 460 S N -1.483 114.182 115.700 -0.058 0.000 2.556 460 S HA 0.624 5.093 4.470 -0.001 0.000 0.271 460 S C -0.446 174.195 174.600 0.067 0.000 1.135 460 S CA -0.289 57.807 58.200 -0.173 0.000 0.858 460 S CB 1.296 64.092 63.200 -0.673 0.000 1.114 460 S HN 0.542 nan 8.310 nan 0.000 0.468 461 S N 0.894 116.593 115.700 -0.001 0.000 2.499 461 S HA 0.399 4.868 4.470 -0.001 0.000 0.279 461 S C 1.238 175.748 174.600 -0.149 0.000 1.219 461 S CA -0.049 58.117 58.200 -0.057 0.000 1.062 461 S CB 0.595 63.748 63.200 -0.078 0.000 0.978 461 S HN 1.227 nan 8.310 nan 0.000 0.489 462 S N 4.594 119.986 115.700 -0.514 0.000 2.515 462 S HA 0.053 4.522 4.470 -0.001 0.000 0.231 462 S C 1.291 175.631 174.600 -0.433 0.000 0.987 462 S CA 0.147 57.948 58.200 -0.664 0.000 0.936 462 S CB -0.168 62.319 63.200 -1.188 0.000 0.766 462 S HN 0.713 nan 8.310 nan 0.000 0.528 463 K N 0.898 120.996 120.400 -0.503 0.000 2.366 463 K HA 0.215 4.535 4.320 -0.001 0.000 0.198 463 K C 1.412 177.536 176.600 -0.794 0.000 1.044 463 K CA 0.574 56.377 56.287 -0.807 0.000 0.973 463 K CB -0.016 31.805 32.500 -1.132 0.000 0.767 463 K HN 0.454 nan 8.250 nan 0.000 0.475 464 V N -0.776 118.905 119.914 -0.388 0.000 3.473 464 V HA 0.049 4.168 4.120 -0.001 0.000 0.253 464 V C -0.222 175.735 176.094 -0.229 0.000 1.340 464 V CA 0.215 62.382 62.300 -0.221 0.000 1.103 464 V CB -0.048 31.781 31.823 0.010 0.000 0.881 464 V HN 0.162 nan 8.190 nan 0.000 0.451 465 H N 0.911 119.917 119.070 -0.107 0.000 2.439 465 H HA 0.282 4.837 4.556 -0.001 0.000 0.230 465 H C -1.964 173.382 175.328 0.029 0.000 1.420 465 H CA -1.571 54.465 56.048 -0.022 0.000 1.305 465 H CB 0.678 30.408 29.762 -0.054 0.000 1.667 465 H HN 0.154 nan 8.280 nan 0.000 0.515 466 P HA -0.112 nan 4.420 nan 0.000 0.228 466 P C -0.052 177.328 177.300 0.133 0.000 1.151 466 P CA 1.010 64.130 63.100 0.034 0.000 0.770 466 P CB 0.432 32.097 31.700 -0.058 0.000 0.786 467 N N -1.100 117.680 118.700 0.133 0.000 2.291 467 N HA 0.139 4.878 4.740 -0.001 0.000 0.244 467 N C -0.645 174.939 175.510 0.123 0.000 1.216 467 N CA -0.108 53.006 53.050 0.106 0.000 0.879 467 N CB 0.649 39.174 38.487 0.063 0.000 1.167 467 N HN -0.113 nan 8.380 nan 0.000 0.515 468 S N 0.322 116.124 115.700 0.170 0.000 2.649 468 S HA 0.344 4.813 4.470 -0.001 0.000 0.274 468 S C -1.346 173.288 174.600 0.056 0.000 1.176 468 S CA -0.468 57.825 58.200 0.156 0.000 0.988 468 S CB 0.800 64.178 63.200 0.297 0.000 1.071 468 S HN -0.131 nan 8.310 nan 0.000 0.478 469 V N 6.682 126.553 119.914 -0.071 0.000 2.364 469 V HA 0.407 4.526 4.120 -0.001 0.000 0.272 469 V C 0.205 176.279 176.094 -0.034 0.000 1.036 469 V CA -0.416 61.724 62.300 -0.268 0.000 0.880 469 V CB 0.611 32.203 31.823 -0.384 0.000 0.991 469 V HN 0.894 nan 8.190 nan 0.000 0.460 470 H N 4.976 123.905 119.070 -0.236 0.000 2.505 470 H HA 0.622 5.177 4.556 -0.001 0.000 0.355 470 H C -0.604 174.584 175.328 -0.234 0.000 1.179 470 H CA -0.750 55.138 56.048 -0.267 0.000 1.343 470 H CB 1.881 31.497 29.762 -0.244 0.000 1.501 470 H HN 0.424 nan 8.280 nan 0.000 0.569 471 I N 1.485 121.946 120.570 -0.182 0.000 2.569 471 I HA 0.120 4.290 4.170 -0.001 0.000 0.290 471 I C -0.849 175.221 176.117 -0.078 0.000 1.088 471 I CA -0.584 60.641 61.300 -0.125 0.000 1.047 471 I CB 2.211 40.063 38.000 -0.246 0.000 1.237 471 I HN 0.523 nan 8.210 nan 0.000 0.421 472 C N 6.176 125.522 119.300 0.078 0.000 2.351 472 C HA 0.948 5.407 4.460 -0.001 0.000 0.326 472 C C -0.042 175.027 174.990 0.132 0.000 1.272 472 C CA 0.061 59.172 59.018 0.156 0.000 1.650 472 C CB 0.078 27.988 27.740 0.282 0.000 2.257 472 C HN 0.899 nan 8.230 nan 0.000 0.505 473 A N 4.599 127.467 122.820 0.079 0.000 2.566 473 A HA 0.645 4.964 4.320 -0.001 0.000 0.297 473 A C -1.257 176.374 177.584 0.077 0.000 1.059 473 A CA -0.357 51.751 52.037 0.118 0.000 0.691 473 A CB 1.181 20.232 19.000 0.085 0.000 1.282 473 A HN 1.619 nan 8.150 nan 0.000 0.401 474 V N 1.920 121.899 119.914 0.109 0.000 2.427 474 V HA 0.730 4.850 4.120 -0.001 0.000 0.286 474 V C 0.576 176.747 176.094 0.128 0.000 1.034 474 V CA 0.125 62.479 62.300 0.090 0.000 0.893 474 V CB 1.185 33.056 31.823 0.080 0.000 0.982 474 V HN 1.890 nan 8.190 nan 0.000 0.452 475 A N 6.403 129.315 122.820 0.154 0.000 2.362 475 A HA 0.601 4.920 4.320 -0.001 0.000 0.276 475 A C -0.232 177.437 177.584 0.142 0.000 1.153 475 A CA -0.311 51.824 52.037 0.164 0.000 0.813 475 A CB 0.521 19.641 19.000 0.200 0.000 1.081 475 A HN 1.035 nan 8.150 nan 0.000 0.507 476 V N 3.137 123.136 119.914 0.143 0.000 2.432 476 V HA 0.383 4.502 4.120 -0.001 0.000 0.271 476 V C 0.295 176.489 176.094 0.166 0.000 1.046 476 V CA 0.121 62.521 62.300 0.167 0.000 0.945 476 V CB 0.536 32.468 31.823 0.183 0.000 0.992 476 V HN 0.971 nan 8.190 nan 0.000 0.471 477 E N 5.258 125.570 120.200 0.187 0.000 2.404 477 E HA 0.487 4.836 4.350 -0.001 0.000 0.298 477 E C -1.755 174.936 176.600 0.152 0.000 0.908 477 E CA -0.605 55.853 56.400 0.096 0.000 0.808 477 E CB 1.384 31.110 29.700 0.044 0.000 1.380 477 E HN 0.701 nan 8.360 nan 0.000 0.392 478 Y N 0.566 120.871 120.300 0.009 0.000 2.615 478 Y HA 0.610 5.160 4.550 -0.001 0.000 0.341 478 Y C -0.933 174.962 175.900 -0.008 0.000 1.089 478 Y CA -1.344 56.757 58.100 0.001 0.000 1.049 478 Y CB 1.037 39.497 38.460 -0.001 0.000 1.296 478 Y HN 0.180 nan 8.280 nan 0.000 0.470 479 E N 1.575 121.816 120.200 0.068 0.000 2.156 479 E HA 0.660 5.009 4.350 -0.001 0.000 0.279 479 E C -0.797 175.867 176.600 0.107 0.000 0.965 479 E CA -0.970 55.419 56.400 -0.018 0.000 0.789 479 E CB 1.738 31.440 29.700 0.004 0.000 1.098 479 E HN 0.824 nan 8.360 nan 0.000 0.397 480 A N 2.833 125.661 122.820 0.014 0.000 2.264 480 A HA 0.223 4.542 4.320 -0.001 0.000 0.304 480 A C 0.928 178.512 177.584 -0.000 0.000 1.100 480 A CA -0.559 51.536 52.037 0.097 0.000 0.839 480 A CB 0.641 19.671 19.000 0.051 0.000 1.121 480 A HN 0.640 nan 8.150 nan 0.000 0.496 481 K N 0.668 121.062 120.400 -0.010 0.000 2.147 481 K HA -0.136 4.183 4.320 -0.001 0.000 0.205 481 K C 2.075 178.622 176.600 -0.088 0.000 1.049 481 K CA 1.600 57.865 56.287 -0.037 0.000 0.936 481 K CB -0.329 32.151 32.500 -0.032 0.000 0.722 481 K HN 0.833 nan 8.250 nan 0.000 0.446 482 S N 0.068 115.675 115.700 -0.155 0.000 2.440 482 S HA -0.143 4.327 4.470 -0.001 0.000 0.240 482 S C 1.679 176.173 174.600 -0.177 0.000 1.014 482 S CA 1.484 59.537 58.200 -0.245 0.000 0.980 482 S CB -0.400 62.589 63.200 -0.352 0.000 0.775 482 S HN 0.543 nan 8.310 nan 0.000 0.499 483 G N 1.166 109.891 108.800 -0.124 0.000 2.253 483 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.209 483 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.209 483 G C 0.185 175.029 174.900 -0.095 0.000 0.997 483 G CA -0.109 44.936 45.100 -0.091 0.000 0.640 483 G HN 0.824 nan 8.290 nan 0.000 0.496 484 R N 0.447 120.868 120.500 -0.131 0.000 2.691 484 R HA 0.770 5.110 4.340 -0.001 0.000 0.259 484 R C -0.527 175.687 176.300 -0.143 0.000 1.048 484 R CA -0.767 55.263 56.100 -0.116 0.000 1.086 484 R CB 1.115 31.350 30.300 -0.108 0.000 1.166 484 R HN 0.273 nan 8.270 nan 0.000 0.526 485 V N 2.077 121.912 119.914 -0.132 0.000 2.364 485 V HA 0.207 4.326 4.120 -0.001 0.000 0.272 485 V C 0.322 176.271 176.094 -0.242 0.000 1.036 485 V CA -0.554 61.631 62.300 -0.191 0.000 0.880 485 V CB 0.682 32.431 31.823 -0.124 0.000 0.991 485 V HN 0.680 nan 8.190 nan 0.000 0.460 486 N N 4.271 122.682 118.700 -0.481 0.000 2.463 486 N HA 0.534 5.273 4.740 -0.001 0.000 0.270 486 N C -0.689 174.616 175.510 -0.341 0.000 1.205 486 N CA -0.769 52.025 53.050 -0.427 0.000 0.974 486 N CB 1.404 39.504 38.487 -0.645 0.000 1.197 486 N HN 0.534 nan 8.380 nan 0.000 0.504 487 K N -0.043 120.269 120.400 -0.146 0.000 2.464 487 K HA 0.314 4.634 4.320 -0.001 0.000 0.253 487 K C -0.612 176.004 176.600 0.027 0.000 0.933 487 K CA -0.764 55.494 56.287 -0.049 0.000 0.801 487 K CB 2.169 34.645 32.500 -0.041 0.000 1.271 487 K HN 0.580 nan 8.250 nan 0.000 0.430 488 G N 1.128 109.979 108.800 0.086 0.000 2.365 488 G HA2 0.153 4.112 3.960 -0.001 0.000 0.249 488 G HA3 0.153 4.112 3.960 -0.001 0.000 0.249 488 G C 1.059 176.011 174.900 0.087 0.000 1.288 488 G CA -0.499 44.667 45.100 0.111 0.000 0.887 488 G HN 0.348 nan 8.290 nan 0.000 0.524 489 V N 3.311 123.264 119.914 0.066 0.000 2.233 489 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 489 V C 3.183 179.335 176.094 0.098 0.000 1.050 489 V CA 2.653 64.973 62.300 0.034 0.000 1.010 489 V CB -1.131 30.679 31.823 -0.021 0.000 0.637 489 V HN 0.839 nan 8.190 nan 0.000 0.444 490 A N 0.717 123.620 122.820 0.139 0.000 1.898 490 A HA -0.206 4.113 4.320 -0.001 0.000 0.216 490 A C 2.489 180.255 177.584 0.303 0.000 1.181 490 A CA 2.538 54.735 52.037 0.266 0.000 0.620 490 A CB -1.070 18.096 19.000 0.278 0.000 0.819 490 A HN 0.659 nan 8.150 nan 0.000 0.442 491 T N -2.982 111.702 114.554 0.216 0.000 2.867 491 T HA -0.070 4.279 4.350 -0.001 0.000 0.268 491 T C 1.962 176.734 174.700 0.119 0.000 1.057 491 T CA 1.795 63.987 62.100 0.153 0.000 1.136 491 T CB -0.423 68.542 68.868 0.161 0.000 0.874 491 T HN 0.262 nan 8.240 nan 0.000 0.466 492 S N 0.201 115.979 115.700 0.129 0.000 2.371 492 S HA 0.024 4.494 4.470 -0.001 0.000 0.224 492 S C 1.389 176.059 174.600 0.116 0.000 1.029 492 S CA 0.783 59.034 58.200 0.084 0.000 0.978 492 S CB -0.608 62.632 63.200 0.067 0.000 0.833 492 S HN 0.762 nan 8.310 nan 0.000 0.466 493 W N 2.579 123.860 121.300 -0.032 0.000 2.335 493 W HA -0.065 4.594 4.660 -0.001 0.000 0.311 493 W C 1.620 178.113 176.519 -0.044 0.000 1.213 493 W CA 1.129 58.452 57.345 -0.036 0.000 1.274 493 W CB -0.575 28.871 29.460 -0.023 0.000 1.148 493 W HN 0.185 nan 8.180 nan 0.000 0.498 494 L N 0.187 121.368 121.223 -0.070 0.000 2.056 494 L HA -0.135 4.204 4.340 -0.001 0.000 0.207 494 L C 2.761 179.506 176.870 -0.208 0.000 1.078 494 L CA 1.672 56.331 54.840 -0.302 0.000 0.749 494 L CB -0.951 40.992 42.059 -0.194 0.000 0.901 494 L HN -0.049 nan 8.230 nan 0.000 0.433 495 R N 0.659 121.107 120.500 -0.087 0.000 2.105 495 R HA -0.178 4.162 4.340 -0.001 0.000 0.239 495 R C 1.897 178.134 176.300 -0.105 0.000 1.135 495 R CA 1.541 57.606 56.100 -0.059 0.000 0.967 495 R CB -0.172 30.097 30.300 -0.052 0.000 0.861 495 R HN 0.337 nan 8.270 nan 0.000 0.442 496 A N 0.378 123.122 122.820 -0.126 0.000 2.278 496 A HA 0.105 4.424 4.320 -0.001 0.000 0.212 496 A C -0.125 177.354 177.584 -0.176 0.000 1.213 496 A CA -0.035 51.926 52.037 -0.126 0.000 0.840 496 A CB 0.127 19.075 19.000 -0.086 0.000 0.866 496 A HN 0.004 nan 8.150 nan 0.000 0.489 497 K N 2.133 122.385 120.400 -0.246 0.000 2.316 497 K HA 0.257 4.576 4.320 -0.001 0.000 0.289 497 K C -0.570 175.920 176.600 -0.184 0.000 1.070 497 K CA 0.281 56.398 56.287 -0.283 0.000 0.928 497 K CB 0.487 32.745 32.500 -0.404 0.000 1.039 497 K HN 0.517 nan 8.250 nan 0.000 0.480 498 E N 3.814 123.928 120.200 -0.145 0.000 2.166 498 E HA 0.178 4.528 4.350 -0.001 0.000 0.275 498 E C -1.760 174.783 176.600 -0.095 0.000 0.941 498 E CA -1.915 54.423 56.400 -0.103 0.000 0.784 498 E CB 1.403 31.056 29.700 -0.078 0.000 1.115 498 E HN 0.171 nan 8.360 nan 0.000 0.399 499 P HA -0.054 nan 4.420 nan 0.000 0.229 499 P C -0.134 177.135 177.300 -0.052 0.000 1.160 499 P CA 0.827 63.886 63.100 -0.069 0.000 0.777 499 P CB 0.230 31.895 31.700 -0.059 0.000 0.814 505 G N 0.217 108.999 108.800 -0.030 0.000 4.044 505 G HA2 0.590 4.549 3.960 -0.001 0.000 0.297 505 G HA3 0.590 4.549 3.960 -0.001 0.000 0.297 505 G C 0.443 175.326 174.900 -0.028 0.000 1.101 505 G CA -0.088 44.999 45.100 -0.022 0.000 0.884 505 G HN 0.284 nan 8.290 nan 0.000 0.538 506 R N -1.023 119.452 120.500 -0.042 0.000 3.208 506 R HA 0.632 4.971 4.340 -0.001 0.000 0.143 506 R C -0.699 175.563 176.300 -0.063 0.000 0.859 506 R CA -0.570 55.501 56.100 -0.048 0.000 0.568 506 R CB 0.311 30.580 30.300 -0.051 0.000 0.945 506 R HN 0.087 nan 8.270 nan 0.000 0.368 507 A N 2.287 125.056 122.820 -0.085 0.000 2.415 507 A HA 0.437 4.756 4.320 -0.001 0.000 0.309 507 A C -0.373 177.124 177.584 -0.145 0.000 1.356 507 A CA -0.143 51.823 52.037 -0.118 0.000 0.998 507 A CB -0.501 18.412 19.000 -0.145 0.000 1.145 507 A HN 0.322 nan 8.150 nan 0.000 0.545 508 L N 2.684 123.830 121.223 -0.129 0.000 2.334 508 L HA 0.574 4.914 4.340 -0.001 0.000 0.275 508 L C -0.552 176.234 176.870 -0.139 0.000 1.036 508 L CA -0.874 53.875 54.840 -0.152 0.000 0.807 508 L CB 1.870 43.840 42.059 -0.147 0.000 1.231 508 L HN 0.329 nan 8.230 nan 0.000 0.438 509 V N 3.295 123.115 119.914 -0.156 0.000 2.407 509 V HA 0.317 4.436 4.120 -0.001 0.000 0.291 509 V C -2.336 173.757 176.094 -0.001 0.000 1.018 509 V CA -1.721 60.550 62.300 -0.049 0.000 0.842 509 V CB 1.904 33.633 31.823 -0.156 0.000 0.996 509 V HN 0.578 nan 8.190 nan 0.000 0.426 510 P HA 0.419 nan 4.420 nan 0.000 0.276 510 P C -0.652 176.740 177.300 0.152 0.000 1.253 510 P CA -0.188 62.928 63.100 0.028 0.000 0.766 510 P CB 0.727 32.449 31.700 0.037 0.000 0.845 511 M N 3.435 123.114 119.600 0.131 0.000 3.079 511 M HA 0.867 5.347 4.480 -0.001 0.000 0.277 511 M C -1.460 175.011 176.300 0.285 0.000 1.317 511 M CA -1.131 54.223 55.300 0.091 0.000 0.793 511 M CB 1.380 33.968 32.600 -0.021 0.000 1.690 511 M HN 0.197 nan 8.290 nan 0.000 0.451 512 F N -2.420 117.543 119.950 0.022 0.000 2.746 512 F HA 0.761 5.287 4.527 -0.001 0.000 0.311 512 F C -2.307 173.515 175.800 0.038 0.000 1.135 512 F CA -1.366 56.676 58.000 0.071 0.000 0.954 512 F CB 0.461 39.532 39.000 0.120 0.000 1.276 512 F HN 0.524 nan 8.300 nan 0.000 0.440 513 V N 3.054 123.165 119.914 0.328 0.000 2.407 513 V HA 0.530 4.650 4.120 -0.001 0.000 0.278 513 V C -0.175 176.141 176.094 0.371 0.000 1.037 513 V CA -0.581 61.852 62.300 0.221 0.000 0.900 513 V CB 1.468 33.395 31.823 0.173 0.000 0.983 513 V HN 0.829 nan 8.190 nan 0.000 0.459 514 R N 4.326 125.025 120.500 0.331 0.000 2.246 514 R HA 0.341 4.680 4.340 -0.001 0.000 0.332 514 R C -0.003 176.461 176.300 0.274 0.000 0.974 514 R CA -0.670 55.670 56.100 0.400 0.000 0.837 514 R CB 0.706 31.346 30.300 0.567 0.000 1.145 514 R HN 0.684 nan 8.270 nan 0.000 0.467 515 K N 2.060 122.591 120.400 0.219 0.000 2.485 515 K HA -0.011 4.308 4.320 -0.001 0.000 0.277 515 K C -0.513 176.170 176.600 0.138 0.000 0.990 515 K CA 0.489 56.871 56.287 0.159 0.000 0.994 515 K CB 0.533 33.120 32.500 0.145 0.000 0.906 515 K HN 0.719 nan 8.250 nan 0.000 0.488 516 S N 2.289 118.046 115.700 0.095 0.000 2.632 516 S HA 0.244 4.713 4.470 -0.001 0.000 0.289 516 S C -0.015 174.670 174.600 0.141 0.000 1.115 516 S CA -0.832 57.426 58.200 0.096 0.000 0.889 516 S CB 1.829 65.004 63.200 -0.041 0.000 1.116 516 S HN 0.603 nan 8.310 nan 0.000 0.486 517 Q N -0.025 119.879 119.800 0.172 0.000 2.392 517 Q HA 0.378 4.717 4.340 -0.001 0.000 0.203 517 Q C -0.422 175.717 176.000 0.231 0.000 0.917 517 Q CA -0.015 55.891 55.803 0.173 0.000 0.939 517 Q CB -0.171 28.652 28.738 0.142 0.000 1.063 517 Q HN 0.678 nan 8.270 nan 0.000 0.516 518 F N 2.949 122.971 119.950 0.120 0.000 2.552 518 F HA 0.099 4.625 4.527 -0.001 0.000 0.342 518 F C -0.168 175.808 175.800 0.293 0.000 1.257 518 F CA -0.010 58.124 58.000 0.224 0.000 1.058 518 F CB 0.061 39.152 39.000 0.151 0.000 1.288 518 F HN -0.195 nan 8.300 nan 0.000 0.627 519 R N 4.475 125.079 120.500 0.174 0.000 2.750 519 R HA 0.398 4.738 4.340 -0.001 0.000 0.281 519 R C -1.276 174.889 176.300 -0.226 0.000 0.972 519 R CA -1.401 54.684 56.100 -0.024 0.000 0.912 519 R CB 1.674 31.876 30.300 -0.163 0.000 1.187 519 R HN 0.475 nan 8.270 nan 0.000 0.464 520 L N 4.515 125.298 121.223 -0.733 0.000 2.461 520 L HA 0.231 4.570 4.340 -0.001 0.000 0.272 520 L C -1.771 174.756 176.870 -0.571 0.000 1.197 520 L CA -1.092 53.191 54.840 -0.929 0.000 0.836 520 L CB 0.035 41.425 42.059 -1.115 0.000 1.105 520 L HN 0.457 nan 8.230 nan 0.000 0.477 521 P HA -0.056 nan 4.420 nan 0.000 0.266 521 P C 0.267 177.340 177.300 -0.378 0.000 1.195 521 P CA 0.176 62.971 63.100 -0.508 0.000 0.768 521 P CB 0.292 31.539 31.700 -0.755 0.000 0.838 522 F N 0.830 120.720 119.950 -0.101 0.000 2.365 522 F HA 0.008 4.535 4.527 -0.001 0.000 0.300 522 F C 1.663 177.416 175.800 -0.078 0.000 1.090 522 F CA 1.201 59.156 58.000 -0.076 0.000 1.408 522 F CB -0.439 38.538 39.000 -0.037 0.000 1.060 522 F HN 0.176 nan 8.300 nan 0.000 0.534 523 K N 0.969 121.403 120.400 0.057 0.000 2.266 523 K HA 0.118 4.437 4.320 -0.001 0.000 0.274 523 K C 1.350 177.918 176.600 -0.053 0.000 1.090 523 K CA 0.114 56.405 56.287 0.006 0.000 0.925 523 K CB 0.914 33.412 32.500 -0.003 0.000 1.225 523 K HN 0.097 nan 8.250 nan 0.000 0.458 524 S N 1.173 116.850 115.700 -0.037 0.000 2.428 524 S HA -0.242 4.228 4.470 -0.001 0.000 0.240 524 S C 1.783 176.343 174.600 -0.067 0.000 1.036 524 S CA 2.232 60.398 58.200 -0.057 0.000 1.009 524 S CB -0.575 62.603 63.200 -0.037 0.000 0.803 524 S HN 0.701 nan 8.310 nan 0.000 0.486 525 T N -1.470 113.050 114.554 -0.055 0.000 3.023 525 T HA 0.073 4.422 4.350 -0.001 0.000 0.266 525 T C 0.855 175.517 174.700 -0.064 0.000 1.093 525 T CA 0.816 62.886 62.100 -0.050 0.000 1.129 525 T CB -1.083 67.763 68.868 -0.036 0.000 0.899 525 T HN 0.399 nan 8.240 nan 0.000 0.491 526 T N 4.490 118.987 114.554 -0.095 0.000 2.928 526 T HA 0.314 4.664 4.350 -0.001 0.000 0.305 526 T C -2.498 172.133 174.700 -0.114 0.000 1.035 526 T CA -0.796 61.231 62.100 -0.121 0.000 1.145 526 T CB 0.839 69.573 68.868 -0.224 0.000 0.963 526 T HN 0.242 nan 8.240 nan 0.000 0.545 527 P HA 0.432 nan 4.420 nan 0.000 0.281 527 P C -0.961 176.325 177.300 -0.024 0.000 1.249 527 P CA -0.702 62.375 63.100 -0.039 0.000 0.810 527 P CB 0.739 32.429 31.700 -0.016 0.000 1.008 528 V N -0.192 119.728 119.914 0.010 0.000 2.656 528 V HA 0.632 4.752 4.120 -0.001 0.000 0.307 528 V C -0.803 175.346 176.094 0.091 0.000 1.051 528 V CA -0.739 61.609 62.300 0.080 0.000 0.893 528 V CB 1.658 33.508 31.823 0.046 0.000 0.999 528 V HN 0.311 nan 8.190 nan 0.000 0.426 529 I N 5.638 126.282 120.570 0.123 0.000 2.382 529 I HA 0.522 4.692 4.170 -0.001 0.000 0.286 529 I C -0.265 175.876 176.117 0.040 0.000 1.002 529 I CA -0.432 60.933 61.300 0.108 0.000 1.135 529 I CB 1.809 39.862 38.000 0.087 0.000 1.288 529 I HN 0.563 nan 8.210 nan 0.000 0.448 530 M N 6.933 126.496 119.600 -0.062 0.000 2.181 530 M HA 0.493 4.972 4.480 -0.001 0.000 0.323 530 M C -0.998 175.164 176.300 -0.229 0.000 1.004 530 M CA -0.841 54.161 55.300 -0.496 0.000 0.941 530 M CB 2.301 34.217 32.600 -1.141 0.000 1.579 530 M HN 0.171 nan 8.290 nan 0.000 0.427 531 V N 2.257 122.093 119.914 -0.130 0.000 2.325 531 V HA 0.682 4.802 4.120 -0.001 0.000 0.280 531 V C 0.253 176.526 176.094 0.299 0.000 1.016 531 V CA -0.540 61.831 62.300 0.118 0.000 0.818 531 V CB 1.285 33.176 31.823 0.112 0.000 1.019 531 V HN 1.060 nan 8.190 nan 0.000 0.434 532 G N 5.706 114.742 108.800 0.393 0.000 3.405 532 G HA2 0.598 4.557 3.960 -0.001 0.000 0.318 532 G HA3 0.598 4.557 3.960 -0.001 0.000 0.318 532 G C -3.136 171.956 174.900 0.320 0.000 1.597 532 G CA -1.314 44.097 45.100 0.518 0.000 1.022 532 G HN 0.472 nan 8.290 nan 0.000 0.506 533 P HA 0.362 nan 4.420 nan 0.000 0.274 533 P C 1.273 178.548 177.300 -0.041 0.000 1.231 533 P CA 1.121 64.174 63.100 -0.077 0.000 0.790 533 P CB 1.478 33.112 31.700 -0.111 0.000 0.951 534 G N 2.190 110.883 108.800 -0.178 0.000 2.651 534 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.315 534 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.315 534 G C 1.207 176.229 174.900 0.203 0.000 1.258 534 G CA 1.241 46.343 45.100 0.004 0.000 1.002 534 G HN 0.589 nan 8.290 nan 0.000 0.551 535 T N -0.856 113.780 114.554 0.136 0.000 3.085 535 T HA 0.304 4.653 4.350 -0.001 0.000 0.263 535 T C 2.364 177.136 174.700 0.119 0.000 1.127 535 T CA 1.389 63.580 62.100 0.152 0.000 1.103 535 T CB -0.226 68.705 68.868 0.106 0.000 0.921 535 T HN 1.674 nan 8.240 nan 0.000 0.510 536 G N 1.373 110.231 108.800 0.097 0.000 2.535 536 G HA2 -0.056 3.904 3.960 -0.001 0.000 0.218 536 G HA3 -0.056 3.904 3.960 -0.001 0.000 0.218 536 G C 1.289 176.223 174.900 0.057 0.000 1.122 536 G CA 0.359 45.488 45.100 0.048 0.000 0.769 536 G HN 0.616 nan 8.290 nan 0.000 0.549 537 I N 0.367 121.069 120.570 0.219 0.000 2.676 537 I HA 0.017 4.186 4.170 -0.001 0.000 0.259 537 I C 2.906 179.053 176.117 0.049 0.000 1.194 537 I CA 0.860 62.334 61.300 0.290 0.000 1.473 537 I CB -0.047 38.212 38.000 0.432 0.000 1.096 537 I HN 0.237 nan 8.210 nan 0.000 0.443 538 A N 2.694 125.532 122.820 0.032 0.000 1.894 538 A HA -0.239 4.080 4.320 -0.001 0.000 0.220 538 A C 0.001 177.487 177.584 -0.163 0.000 1.237 538 A CA 2.640 54.676 52.037 -0.002 0.000 0.660 538 A CB -2.413 16.599 19.000 0.021 0.000 0.835 538 A HN 0.439 nan 8.150 nan 0.000 0.461 539 P HA -0.068 nan 4.420 nan 0.000 0.223 539 P C 0.683 177.655 177.300 -0.546 0.000 1.151 539 P CA 0.803 63.605 63.100 -0.496 0.000 0.787 539 P CB -0.222 31.064 31.700 -0.690 0.000 0.788 540 F N -1.304 118.530 119.950 -0.194 0.000 2.811 540 F HA 0.144 4.670 4.527 -0.001 0.000 0.301 540 F C 2.349 178.117 175.800 -0.054 0.000 1.151 540 F CA 0.385 58.285 58.000 -0.166 0.000 1.412 540 F CB -0.952 37.991 39.000 -0.094 0.000 1.113 540 F HN -0.188 nan 8.300 nan 0.000 0.579 541 M N -0.265 119.350 119.600 0.025 0.000 2.193 541 M HA 0.105 4.585 4.480 -0.001 0.000 0.265 541 M C 2.531 178.831 176.300 0.001 0.000 1.071 541 M CA 1.220 56.495 55.300 -0.040 0.000 1.140 541 M CB -1.751 30.715 32.600 -0.224 0.000 1.369 541 M HN 0.212 nan 8.290 nan 0.000 0.423 542 G N -0.593 108.229 108.800 0.037 0.000 2.404 542 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.215 542 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.215 542 G C 1.363 176.361 174.900 0.164 0.000 1.174 542 G CA 0.252 45.403 45.100 0.084 0.000 0.780 542 G HN 0.224 nan 8.290 nan 0.000 0.537 543 F N 1.173 121.095 119.950 -0.047 0.000 2.091 543 F HA -0.015 4.512 4.527 -0.001 0.000 0.299 543 F C 2.674 178.397 175.800 -0.128 0.000 1.103 543 F CA 0.637 58.591 58.000 -0.075 0.000 1.228 543 F CB -0.504 38.492 39.000 -0.006 0.000 0.984 543 F HN 0.063 nan 8.300 nan 0.000 0.477 544 I N -0.101 120.498 120.570 0.048 0.000 2.252 544 I HA -0.284 3.885 4.170 -0.001 0.000 0.245 544 I C 2.438 178.285 176.117 -0.450 0.000 1.102 544 I CA 1.377 62.526 61.300 -0.251 0.000 1.385 544 I CB -0.678 37.092 38.000 -0.383 0.000 1.064 544 I HN 0.250 nan 8.210 nan 0.000 0.414 545 Q N 0.789 120.409 119.800 -0.301 0.000 2.369 545 Q HA -0.209 4.130 4.340 -0.001 0.000 0.206 545 Q C 1.781 177.790 176.000 0.014 0.000 0.963 545 Q CA 1.238 56.964 55.803 -0.129 0.000 0.894 545 Q CB -0.330 28.512 28.738 0.173 0.000 0.965 545 Q HN 0.560 nan 8.270 nan 0.000 0.475 546 E N 1.202 121.391 120.200 -0.018 0.000 2.170 546 E HA -0.051 4.299 4.350 -0.001 0.000 0.191 546 E C 2.024 178.673 176.600 0.081 0.000 0.981 546 E CA 0.260 56.676 56.400 0.026 0.000 0.830 546 E CB 0.270 29.923 29.700 -0.078 0.000 0.775 546 E HN 0.289 nan 8.360 nan 0.000 0.470 547 R N -0.148 120.333 120.500 -0.031 0.000 2.153 547 R HA 0.049 4.389 4.340 -0.001 0.000 0.218 547 R C 2.192 178.483 176.300 -0.016 0.000 1.072 547 R CA 0.784 56.859 56.100 -0.041 0.000 0.990 547 R CB -0.017 30.223 30.300 -0.099 0.000 0.889 547 R HN 0.131 nan 8.270 nan 0.000 0.452 548 A N 0.245 123.052 122.820 -0.023 0.000 1.929 548 A HA -0.173 4.146 4.320 -0.001 0.000 0.216 548 A C 1.805 179.445 177.584 0.094 0.000 1.176 548 A CA 0.741 52.796 52.037 0.030 0.000 0.628 548 A CB -0.593 18.454 19.000 0.078 0.000 0.816 548 A HN 0.506 nan 8.150 nan 0.000 0.444 549 W N 0.608 121.890 121.300 -0.031 0.000 2.379 549 W HA -0.097 4.562 4.660 -0.001 0.000 0.307 549 W C 1.787 178.284 176.519 -0.036 0.000 1.200 549 W CA 1.735 59.067 57.345 -0.022 0.000 1.297 549 W CB -0.360 29.084 29.460 -0.026 0.000 1.140 549 W HN 0.237 nan 8.180 nan 0.000 0.507 550 L N 0.442 121.737 121.223 0.120 0.000 2.081 550 L HA -0.282 4.057 4.340 -0.001 0.000 0.212 550 L C 2.614 179.385 176.870 -0.165 0.000 1.080 550 L CA 1.798 56.612 54.840 -0.043 0.000 0.754 550 L CB -0.765 41.316 42.059 0.037 0.000 0.893 550 L HN 0.006 nan 8.230 nan 0.000 0.433 551 R N -0.089 120.342 120.500 -0.115 0.000 2.075 551 R HA -0.140 4.199 4.340 -0.001 0.000 0.232 551 R C 2.062 178.265 176.300 -0.163 0.000 1.126 551 R CA 1.293 57.325 56.100 -0.113 0.000 0.963 551 R CB -0.282 29.979 30.300 -0.065 0.000 0.858 551 R HN 0.433 nan 8.270 nan 0.000 0.435 552 E N 0.696 120.772 120.200 -0.206 0.000 2.333 552 E HA -0.147 4.202 4.350 -0.001 0.000 0.198 552 E C 0.952 177.353 176.600 -0.333 0.000 1.007 552 E CA 0.603 56.862 56.400 -0.235 0.000 0.845 552 E CB 0.132 29.693 29.700 -0.233 0.000 0.766 552 E HN 0.250 nan 8.360 nan 0.000 0.507 553 Q N -0.265 119.262 119.800 -0.454 0.000 2.217 553 Q HA 0.114 4.454 4.340 -0.001 0.000 0.226 553 Q C 0.879 176.724 176.000 -0.258 0.000 0.875 553 Q CA 0.373 55.904 55.803 -0.452 0.000 0.974 553 Q CB 0.698 29.012 28.738 -0.706 0.000 1.079 553 Q HN 0.389 nan 8.270 nan 0.000 0.463 554 G N 1.437 110.120 108.800 -0.194 0.000 2.225 554 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.272 554 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.272 554 G C 0.270 175.105 174.900 -0.108 0.000 0.996 554 G CA 0.730 45.753 45.100 -0.128 0.000 0.710 554 G HN 0.300 nan 8.290 nan 0.000 0.522 555 K N 0.115 120.442 120.400 -0.122 0.000 2.168 555 K HA 0.293 4.612 4.320 -0.001 0.000 0.258 555 K C 0.323 176.882 176.600 -0.068 0.000 1.010 555 K CA -0.450 55.785 56.287 -0.087 0.000 0.929 555 K CB 0.820 33.269 32.500 -0.084 0.000 0.998 555 K HN 0.281 nan 8.250 nan 0.000 0.479 556 E N 2.087 122.256 120.200 -0.052 0.000 1.941 556 E HA 0.099 4.448 4.350 -0.001 0.000 0.275 556 E C -1.164 175.409 176.600 -0.044 0.000 1.113 556 E CA -0.375 55.999 56.400 -0.044 0.000 0.878 556 E CB 0.574 30.253 29.700 -0.035 0.000 1.070 556 E HN 0.163 nan 8.360 nan 0.000 0.399 557 V N 4.145 124.031 119.914 -0.047 0.000 2.383 557 V HA 0.324 4.444 4.120 -0.001 0.000 0.275 557 V C 1.081 177.151 176.094 -0.040 0.000 1.036 557 V CA -0.518 61.752 62.300 -0.049 0.000 0.889 557 V CB 1.333 33.124 31.823 -0.053 0.000 0.985 557 V HN 0.728 nan 8.190 nan 0.000 0.459 558 G N 3.655 112.429 108.800 -0.042 0.000 2.570 558 G HA2 0.231 4.190 3.960 -0.001 0.000 0.276 558 G HA3 0.231 4.190 3.960 -0.001 0.000 0.276 558 G C -0.038 174.853 174.900 -0.015 0.000 1.346 558 G CA -0.544 44.540 45.100 -0.027 0.000 1.034 558 G HN 0.726 nan 8.290 nan 0.000 0.512 559 E N -0.727 119.479 120.200 0.011 0.000 2.442 559 E HA 0.193 4.542 4.350 -0.001 0.000 0.262 559 E C -0.469 176.144 176.600 0.022 0.000 1.004 559 E CA 0.714 57.136 56.400 0.036 0.000 0.928 559 E CB 0.474 30.233 29.700 0.098 0.000 0.937 559 E HN 0.181 nan 8.360 nan 0.000 0.446 560 T N 3.705 118.273 114.554 0.024 0.000 2.934 560 T HA 0.324 4.673 4.350 -0.001 0.000 0.328 560 T C -0.854 173.868 174.700 0.038 0.000 1.068 560 T CA -0.670 61.437 62.100 0.011 0.000 1.018 560 T CB 0.167 69.019 68.868 -0.026 0.000 1.009 560 T HN 0.104 nan 8.240 nan 0.000 0.471 561 L N 3.818 125.082 121.223 0.067 0.000 2.307 561 L HA 0.656 4.995 4.340 -0.001 0.000 0.284 561 L C -0.490 176.413 176.870 0.056 0.000 1.023 561 L CA -0.741 54.153 54.840 0.090 0.000 0.810 561 L CB 1.365 43.565 42.059 0.235 0.000 1.231 561 L HN 0.452 nan 8.230 nan 0.000 0.423 562 L N 3.911 125.111 121.223 -0.039 0.000 2.322 562 L HA 0.530 4.869 4.340 -0.001 0.000 0.281 562 L C -1.534 175.241 176.870 -0.159 0.000 1.014 562 L CA -0.127 54.691 54.840 -0.037 0.000 0.815 562 L CB 1.093 43.159 42.059 0.010 0.000 1.247 562 L HN 0.380 nan 8.230 nan 0.000 0.421 563 Y N 5.599 125.909 120.300 0.018 0.000 2.575 563 Y HA 0.396 4.946 4.550 -0.001 0.000 0.326 563 Y C -0.740 175.218 175.900 0.097 0.000 0.979 563 Y CA -0.298 57.826 58.100 0.040 0.000 1.286 563 Y CB 0.879 39.345 38.460 0.011 0.000 1.093 563 Y HN 0.605 nan 8.280 nan 0.000 0.501 564 Y N 1.594 121.898 120.300 0.007 0.000 2.519 564 Y HA 0.877 5.426 4.550 -0.001 0.000 0.324 564 Y C 0.034 175.871 175.900 -0.105 0.000 1.214 564 Y CA -1.214 56.878 58.100 -0.013 0.000 1.260 564 Y CB 1.950 40.389 38.460 -0.034 0.000 1.311 564 Y HN 0.548 nan 8.280 nan 0.000 0.505 565 G N 0.863 109.058 108.800 -1.008 0.000 2.746 565 G HA2 0.564 4.524 3.960 -0.001 0.000 0.297 565 G HA3 0.564 4.524 3.960 -0.001 0.000 0.297 565 G C -1.832 172.512 174.900 -0.926 0.000 1.426 565 G CA -0.361 44.301 45.100 -0.730 0.000 0.989 565 G HN 1.206 nan 8.290 nan 0.000 0.520 566 C N 0.691 119.690 119.300 -0.502 0.000 3.311 566 C HA 0.662 5.121 4.460 -0.001 0.000 0.325 566 C C 1.304 176.308 174.990 0.023 0.000 1.352 566 C CA -0.933 57.959 59.018 -0.210 0.000 1.308 566 C CB 1.368 29.071 27.740 -0.062 0.000 1.619 566 C HN 0.919 nan 8.230 nan 0.000 0.469 567 R N 0.828 121.375 120.500 0.079 0.000 2.088 567 R HA 0.040 4.379 4.340 -0.001 0.000 0.232 567 R C 0.493 176.889 176.300 0.161 0.000 1.136 567 R CA 1.277 57.442 56.100 0.108 0.000 0.926 567 R CB -0.147 30.201 30.300 0.080 0.000 0.837 567 R HN 0.732 nan 8.270 nan 0.000 0.429 568 R N -1.315 119.289 120.500 0.173 0.000 2.799 568 R HA 0.142 4.481 4.340 -0.001 0.000 0.270 568 R C 0.813 177.206 176.300 0.154 0.000 1.010 568 R CA -0.042 56.123 56.100 0.108 0.000 0.916 568 R CB 1.523 31.831 30.300 0.014 0.000 1.228 568 R HN 0.099 nan 8.270 nan 0.000 0.469 569 S N -0.730 114.917 115.700 -0.088 0.000 2.461 569 S HA -0.113 4.356 4.470 -0.001 0.000 0.228 569 S C 0.871 175.560 174.600 0.148 0.000 1.005 569 S CA 1.343 59.643 58.200 0.166 0.000 0.942 569 S CB -0.160 63.000 63.200 -0.068 0.000 0.776 569 S HN 0.746 nan 8.310 nan 0.000 0.514 570 D N -0.130 120.293 120.400 0.038 0.000 2.368 570 D HA 0.250 4.890 4.640 -0.001 0.000 0.218 570 D C 1.120 177.447 176.300 0.046 0.000 1.112 570 D CA -0.004 54.014 54.000 0.030 0.000 0.834 570 D CB 0.249 41.043 40.800 -0.010 0.000 0.953 570 D HN 0.475 nan 8.370 nan 0.000 0.505 571 E N 0.814 121.062 120.200 0.080 0.000 2.538 571 E HA 0.041 4.391 4.350 -0.001 0.000 0.188 571 E C -0.358 176.301 176.600 0.099 0.000 1.014 571 E CA 0.797 57.241 56.400 0.074 0.000 1.140 571 E CB 0.253 29.993 29.700 0.066 0.000 1.262 571 E HN 0.114 nan 8.360 nan 0.000 0.488 572 D N -0.238 120.252 120.400 0.149 0.000 2.952 572 D HA 0.023 4.662 4.640 -0.001 0.000 0.373 572 D C -1.073 175.405 176.300 0.298 0.000 1.360 572 D CA -0.587 53.513 54.000 0.166 0.000 0.788 572 D CB -0.831 40.039 40.800 0.117 0.000 1.192 572 D HN 0.081 nan 8.370 nan 0.000 0.462 573 Y N 1.979 122.401 120.300 0.203 0.000 2.613 573 Y HA 0.336 4.886 4.550 -0.001 0.000 0.354 573 Y C -0.192 175.796 175.900 0.147 0.000 1.063 573 Y CA -1.530 56.755 58.100 0.308 0.000 1.384 573 Y CB -0.065 38.576 38.460 0.303 0.000 1.199 573 Y HN 0.118 nan 8.280 nan 0.000 0.517 574 L N 6.534 128.041 121.223 0.475 0.000 2.416 574 L HA -0.009 4.331 4.340 -0.001 0.000 0.272 574 L C 0.268 177.168 176.870 0.050 0.000 1.161 574 L CA -0.331 54.564 54.840 0.090 0.000 0.845 574 L CB -0.018 42.083 42.059 0.070 0.000 1.119 574 L HN 0.646 nan 8.230 nan 0.000 0.464 575 Y N 0.373 120.661 120.300 -0.019 0.000 4.236 575 Y HA -0.328 4.222 4.550 -0.001 0.000 0.220 575 Y C 1.958 177.769 175.900 -0.149 0.000 1.115 575 Y CA 1.055 59.105 58.100 -0.084 0.000 1.811 575 Y CB -1.792 36.643 38.460 -0.043 0.000 1.581 575 Y HN 0.599 nan 8.280 nan 0.000 0.643 576 R N 0.631 121.028 120.500 -0.172 0.000 2.133 576 R HA -0.305 4.035 4.340 -0.001 0.000 0.245 576 R C 1.683 177.805 176.300 -0.298 0.000 1.137 576 R CA 2.554 58.324 56.100 -0.550 0.000 0.947 576 R CB -0.047 29.740 30.300 -0.855 0.000 0.865 576 R HN 0.494 nan 8.270 nan 0.000 0.437 577 E N 0.279 120.361 120.200 -0.196 0.000 2.047 577 E HA -0.185 4.164 4.350 -0.001 0.000 0.191 577 E C 1.857 178.371 176.600 -0.144 0.000 0.987 577 E CA 1.748 58.060 56.400 -0.147 0.000 0.799 577 E CB -0.136 29.492 29.700 -0.120 0.000 0.752 577 E HN 0.565 nan 8.360 nan 0.000 0.449 578 E N 0.259 120.375 120.200 -0.139 0.000 2.347 578 E HA -0.136 4.213 4.350 -0.001 0.000 0.196 578 E C 1.575 178.001 176.600 -0.290 0.000 1.008 578 E CA 0.606 56.839 56.400 -0.278 0.000 0.852 578 E CB -0.069 29.495 29.700 -0.227 0.000 0.783 578 E HN 0.193 nan 8.360 nan 0.000 0.505 579 L N 0.670 121.870 121.223 -0.038 0.000 2.446 579 L HA 0.217 4.557 4.340 -0.001 0.000 0.219 579 L C 2.154 179.097 176.870 0.121 0.000 1.116 579 L CA 0.882 55.806 54.840 0.141 0.000 0.844 579 L CB -0.259 41.889 42.059 0.148 0.000 0.970 579 L HN 0.135 nan 8.230 nan 0.000 0.457 580 A N -0.697 122.130 122.820 0.011 0.000 1.935 580 A HA -0.110 4.210 4.320 -0.001 0.000 0.214 580 A C 2.380 179.999 177.584 0.059 0.000 1.178 580 A CA 1.012 53.071 52.037 0.036 0.000 0.640 580 A CB -0.299 18.684 19.000 -0.030 0.000 0.825 580 A HN 0.341 nan 8.150 nan 0.000 0.447 581 R N -0.870 119.602 120.500 -0.047 0.000 2.073 581 R HA -0.107 4.233 4.340 -0.001 0.000 0.234 581 R C 1.549 177.866 176.300 0.028 0.000 1.134 581 R CA 1.892 57.948 56.100 -0.074 0.000 0.952 581 R CB -0.774 29.392 30.300 -0.223 0.000 0.850 581 R HN 0.352 nan 8.270 nan 0.000 0.433 582 F N 0.082 120.070 119.950 0.063 0.000 2.161 582 F HA -0.118 4.408 4.527 -0.001 0.000 0.300 582 F C 2.351 178.197 175.800 0.077 0.000 1.089 582 F CA 1.838 59.875 58.000 0.063 0.000 1.282 582 F CB -1.056 37.982 39.000 0.063 0.000 1.010 582 F HN 0.289 nan 8.300 nan 0.000 0.485 583 H N 0.094 119.286 119.070 0.203 0.000 2.326 583 H HA -0.106 4.449 4.556 -0.001 0.000 0.301 583 H C 2.327 177.705 175.328 0.083 0.000 1.081 583 H CA 2.039 58.157 56.048 0.117 0.000 1.334 583 H CB -0.107 29.709 29.762 0.090 0.000 1.385 583 H HN 0.136 nan 8.280 nan 0.000 0.504 584 K N -0.142 120.356 120.400 0.164 0.000 2.209 584 K HA -0.117 4.202 4.320 -0.001 0.000 0.204 584 K C 0.362 176.977 176.600 0.024 0.000 1.048 584 K CA 1.674 58.007 56.287 0.076 0.000 0.940 584 K CB 0.187 32.733 32.500 0.077 0.000 0.729 584 K HN 0.387 nan 8.250 nan 0.000 0.451 585 D N -0.723 119.707 120.400 0.050 0.000 2.388 585 D HA 0.111 4.750 4.640 -0.001 0.000 0.221 585 D C 0.792 177.103 176.300 0.019 0.000 1.133 585 D CA 0.668 54.694 54.000 0.044 0.000 0.831 585 D CB 0.741 41.593 40.800 0.087 0.000 0.962 585 D HN 0.437 nan 8.370 nan 0.000 0.502 586 G N 1.269 110.049 108.800 -0.032 0.000 2.196 586 G HA2 -0.415 3.544 3.960 -0.001 0.000 0.268 586 G HA3 -0.415 3.544 3.960 -0.001 0.000 0.268 586 G C 1.344 176.228 174.900 -0.026 0.000 0.975 586 G CA 0.643 45.708 45.100 -0.060 0.000 0.648 586 G HN 0.505 nan 8.290 nan 0.000 0.538 587 A N -1.200 121.637 122.820 0.028 0.000 2.015 587 A HA 0.480 4.800 4.320 -0.001 0.000 0.219 587 A C 1.213 178.778 177.584 -0.031 0.000 1.163 587 A CA 1.685 53.725 52.037 0.005 0.000 0.646 587 A CB 0.080 19.115 19.000 0.058 0.000 0.806 587 A HN 1.155 nan 8.150 nan 0.000 0.448 588 L N 0.217 121.453 121.223 0.021 0.000 2.324 588 L HA 0.380 4.719 4.340 -0.001 0.000 0.274 588 L C 1.033 177.911 176.870 0.013 0.000 1.012 588 L CA 0.176 55.044 54.840 0.046 0.000 0.859 588 L CB 0.804 42.964 42.059 0.168 0.000 1.224 588 L HN 0.202 nan 8.230 nan 0.000 0.429 589 T N 2.186 116.742 114.554 0.004 0.000 2.759 589 T HA -0.086 4.263 4.350 -0.001 0.000 0.269 589 T C 0.556 175.292 174.700 0.060 0.000 1.042 589 T CA 1.470 63.565 62.100 -0.008 0.000 1.140 589 T CB -0.062 68.822 68.868 0.027 0.000 0.864 589 T HN 0.557 nan 8.240 nan 0.000 0.455 590 Q N -0.585 119.289 119.800 0.123 0.000 2.345 590 Q HA 0.595 4.935 4.340 -0.001 0.000 0.275 590 Q C -1.841 174.207 176.000 0.080 0.000 1.063 590 Q CA -0.470 55.417 55.803 0.141 0.000 0.819 590 Q CB 2.507 31.268 28.738 0.039 0.000 1.356 590 Q HN 0.179 nan 8.270 nan 0.000 0.418 591 L N 3.619 124.845 121.223 0.005 0.000 2.433 591 L HA 0.469 4.809 4.340 -0.001 0.000 0.256 591 L C -1.412 175.358 176.870 -0.167 0.000 1.063 591 L CA -0.424 54.371 54.840 -0.075 0.000 0.922 591 L CB 0.670 42.674 42.059 -0.092 0.000 1.238 591 L HN 0.596 nan 8.230 nan 0.000 0.466 592 N N 3.695 122.207 118.700 -0.313 0.000 2.462 592 N HA 0.293 5.032 4.740 -0.001 0.000 0.242 592 N C -0.733 174.649 175.510 -0.212 0.000 1.010 592 N CA -0.179 52.667 53.050 -0.340 0.000 0.939 592 N CB 2.218 40.257 38.487 -0.747 0.000 1.127 592 N HN 0.163 nan 8.380 nan 0.000 0.509 593 V N 1.122 120.915 119.914 -0.202 0.000 2.459 593 V HA 0.619 4.738 4.120 -0.001 0.000 0.295 593 V C 0.053 175.857 176.094 -0.483 0.000 1.029 593 V CA -1.028 61.053 62.300 -0.365 0.000 0.874 593 V CB 1.559 33.026 31.823 -0.595 0.000 0.985 593 V HN 0.670 nan 8.190 nan 0.000 0.438 594 A N 4.858 127.417 122.820 -0.436 0.000 2.256 594 A HA 0.776 5.095 4.320 -0.001 0.000 0.317 594 A C -0.827 176.543 177.584 -0.357 0.000 1.318 594 A CA -0.303 51.574 52.037 -0.266 0.000 0.894 594 A CB -0.024 18.954 19.000 -0.037 0.000 1.165 594 A HN 0.622 nan 8.150 nan 0.000 0.525 595 F N 2.910 122.846 119.950 -0.023 0.000 2.451 595 F HA 0.166 4.692 4.527 -0.001 0.000 0.356 595 F C 1.872 177.653 175.800 -0.032 0.000 1.178 595 F CA 0.070 58.045 58.000 -0.041 0.000 1.210 595 F CB 0.678 39.657 39.000 -0.034 0.000 1.504 595 F HN 0.717 nan 8.300 nan 0.000 0.598 596 S N 2.373 118.147 115.700 0.123 0.000 2.383 596 S HA -0.201 4.268 4.470 -0.001 0.000 0.229 596 S C 1.415 176.028 174.600 0.021 0.000 1.030 596 S CA 0.970 59.207 58.200 0.062 0.000 1.002 596 S CB -0.213 63.098 63.200 0.185 0.000 0.829 596 S HN 0.652 nan 8.310 nan 0.000 0.467 597 R N 0.353 120.887 120.500 0.056 0.000 2.633 597 R HA 0.400 4.739 4.340 -0.001 0.000 0.348 597 R C 0.953 177.248 176.300 -0.008 0.000 1.100 597 R CA 0.019 56.127 56.100 0.013 0.000 1.068 597 R CB 0.099 30.418 30.300 0.030 0.000 1.351 597 R HN 0.491 nan 8.270 nan 0.000 0.575 598 E N 1.277 121.472 120.200 -0.008 0.000 2.447 598 E HA -0.035 4.314 4.350 -0.001 0.000 0.195 598 E C 0.292 176.837 176.600 -0.093 0.000 1.028 598 E CA 0.397 56.765 56.400 -0.053 0.000 0.876 598 E CB 0.570 30.227 29.700 -0.071 0.000 0.885 598 E HN 0.192 nan 8.360 nan 0.000 0.500 599 Q N -1.876 117.834 119.800 -0.149 0.000 2.544 599 Q HA 0.436 4.776 4.340 -0.001 0.000 0.291 599 Q C 0.560 176.403 176.000 -0.260 0.000 1.068 599 Q CA -0.052 55.614 55.803 -0.228 0.000 0.785 599 Q CB 0.836 29.364 28.738 -0.350 0.000 1.481 599 Q HN -0.065 nan 8.270 nan 0.000 0.430 600 A N 0.777 123.468 122.820 -0.215 0.000 1.927 600 A HA -0.188 4.131 4.320 -0.001 0.000 0.220 600 A C 0.746 178.269 177.584 -0.102 0.000 1.185 600 A CA 2.264 54.234 52.037 -0.112 0.000 0.639 600 A CB -1.284 17.702 19.000 -0.022 0.000 0.820 600 A HN 0.889 nan 8.150 nan 0.000 0.451 601 H N -2.561 116.481 119.070 -0.047 0.000 2.517 601 H HA 0.765 5.321 4.556 -0.001 0.000 0.346 601 H C -0.335 174.929 175.328 -0.106 0.000 1.222 601 H CA -1.168 54.835 56.048 -0.075 0.000 1.314 601 H CB 0.448 30.155 29.762 -0.092 0.000 1.609 601 H HN -0.039 nan 8.280 nan 0.000 0.571 602 K N 0.456 120.849 120.400 -0.013 0.000 2.249 602 K HA 0.401 4.720 4.320 -0.001 0.000 0.280 602 K C -1.278 175.225 176.600 -0.162 0.000 1.033 602 K CA -0.433 55.724 56.287 -0.217 0.000 0.946 602 K CB 1.038 33.269 32.500 -0.447 0.000 1.005 602 K HN 0.531 nan 8.250 nan 0.000 0.469 603 V N 5.784 125.592 119.914 -0.176 0.000 2.380 603 V HA 0.316 4.435 4.120 -0.001 0.000 0.286 603 V C -1.167 174.990 176.094 0.106 0.000 1.015 603 V CA -0.869 61.473 62.300 0.069 0.000 0.834 603 V CB 0.311 32.195 31.823 0.102 0.000 1.009 603 V HN 0.589 nan 8.190 nan 0.000 0.428 604 Y N 2.617 123.088 120.300 0.286 0.000 2.568 604 Y HA 0.440 4.989 4.550 -0.001 0.000 0.327 604 Y C 1.474 177.326 175.900 -0.080 0.000 1.163 604 Y CA -0.944 57.133 58.100 -0.039 0.000 1.219 604 Y CB 1.336 39.674 38.460 -0.203 0.000 1.308 604 Y HN 0.380 nan 8.280 nan 0.000 0.503 605 V N -1.114 118.854 119.914 0.090 0.000 2.380 605 V HA -0.318 3.801 4.120 -0.001 0.000 0.251 605 V C 1.520 177.604 176.094 -0.017 0.000 1.063 605 V CA 2.104 64.440 62.300 0.060 0.000 1.055 605 V CB -0.905 30.944 31.823 0.044 0.000 0.657 605 V HN 0.806 nan 8.190 nan 0.000 0.455 606 Q N 0.532 120.252 119.800 -0.132 0.000 2.045 606 Q HA -0.208 4.132 4.340 -0.001 0.000 0.206 606 Q C 2.110 178.039 176.000 -0.118 0.000 0.991 606 Q CA 2.628 58.304 55.803 -0.212 0.000 0.851 606 Q CB -0.890 27.686 28.738 -0.271 0.000 0.911 606 Q HN 0.865 nan 8.270 nan 0.000 0.418 607 H N -0.256 118.832 119.070 0.031 0.000 2.353 607 H HA -0.125 4.430 4.556 -0.001 0.000 0.298 607 H C 1.914 177.262 175.328 0.034 0.000 1.103 607 H CA 1.201 57.263 56.048 0.025 0.000 1.293 607 H CB -0.110 29.672 29.762 0.034 0.000 1.372 607 H HN 0.125 nan 8.280 nan 0.000 0.501 608 L N 0.192 121.525 121.223 0.182 0.000 2.093 608 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 608 L C 2.291 179.264 176.870 0.172 0.000 1.085 608 L CA 0.750 55.712 54.840 0.204 0.000 0.755 608 L CB -0.333 41.897 42.059 0.284 0.000 0.904 608 L HN 0.305 nan 8.230 nan 0.000 0.435 609 L N -0.176 121.039 121.223 -0.014 0.000 2.017 609 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 609 L C 2.686 179.470 176.870 -0.143 0.000 1.073 609 L CA 1.135 55.824 54.840 -0.250 0.000 0.745 609 L CB -0.482 41.252 42.059 -0.542 0.000 0.894 609 L HN 0.184 nan 8.230 nan 0.000 0.432 610 K N 0.715 121.065 120.400 -0.084 0.000 2.103 610 K HA -0.219 4.100 4.320 -0.001 0.000 0.207 610 K C 2.187 178.802 176.600 0.025 0.000 1.048 610 K CA 1.392 57.662 56.287 -0.029 0.000 0.930 610 K CB -0.250 32.267 32.500 0.029 0.000 0.716 610 K HN 0.070 nan 8.250 nan 0.000 0.444 611 R N 0.039 120.574 120.500 0.059 0.000 2.120 611 R HA -0.097 4.242 4.340 -0.001 0.000 0.234 611 R C 0.187 176.545 176.300 0.096 0.000 1.123 611 R CA 1.822 57.972 56.100 0.083 0.000 0.975 611 R CB -0.001 30.360 30.300 0.101 0.000 0.866 611 R HN 0.196 nan 8.270 nan 0.000 0.446 612 D N 0.187 120.646 120.400 0.099 0.000 2.402 612 D HA -0.010 4.630 4.640 -0.001 0.000 0.216 612 D C 1.249 177.586 176.300 0.061 0.000 1.128 612 D CA -0.024 54.054 54.000 0.130 0.000 0.833 612 D CB 0.165 41.101 40.800 0.226 0.000 0.971 612 D HN 0.395 nan 8.370 nan 0.000 0.503 613 R N 1.092 121.584 120.500 -0.014 0.000 2.204 613 R HA -0.247 4.093 4.340 -0.001 0.000 0.253 613 R C 1.602 177.700 176.300 -0.338 0.000 1.172 613 R CA 1.287 57.289 56.100 -0.163 0.000 0.994 613 R CB -0.281 29.955 30.300 -0.107 0.000 0.874 613 R HN 0.082 nan 8.270 nan 0.000 0.462 614 E N 0.933 121.104 120.200 -0.048 0.000 2.001 614 E HA -0.246 4.103 4.350 -0.001 0.000 0.193 614 E C 2.009 178.684 176.600 0.124 0.000 0.994 614 E CA 1.732 58.184 56.400 0.087 0.000 0.815 614 E CB -0.420 29.433 29.700 0.255 0.000 0.770 614 E HN 0.532 nan 8.360 nan 0.000 0.453 615 H N -0.585 118.535 119.070 0.084 0.000 2.319 615 H HA -0.097 4.458 4.556 -0.001 0.000 0.299 615 H C 1.795 177.174 175.328 0.085 0.000 1.092 615 H CA 1.864 57.970 56.048 0.097 0.000 1.302 615 H CB -0.454 29.368 29.762 0.101 0.000 1.373 615 H HN 0.207 nan 8.280 nan 0.000 0.497 616 L N 0.211 121.436 121.223 0.002 0.000 2.081 616 L HA -0.230 4.109 4.340 -0.001 0.000 0.212 616 L C 2.542 179.406 176.870 -0.009 0.000 1.080 616 L CA 1.891 56.714 54.840 -0.029 0.000 0.754 616 L CB -1.449 40.644 42.059 0.057 0.000 0.893 616 L HN 0.593 nan 8.230 nan 0.000 0.433 617 W N 1.103 122.268 121.300 -0.225 0.000 2.358 617 W HA -0.263 4.396 4.660 -0.001 0.000 0.303 617 W C 2.433 178.909 176.519 -0.071 0.000 1.208 617 W CA 1.861 59.080 57.345 -0.210 0.000 1.274 617 W CB -0.122 29.034 29.460 -0.507 0.000 1.138 617 W HN 0.281 nan 8.180 nan 0.000 0.515 618 K N 0.653 120.975 120.400 -0.129 0.000 2.009 618 K HA -0.259 4.061 4.320 -0.001 0.000 0.210 618 K C 2.054 178.503 176.600 -0.251 0.000 1.049 618 K CA 1.899 58.078 56.287 -0.180 0.000 0.929 618 K CB -0.643 31.850 32.500 -0.012 0.000 0.714 618 K HN 0.077 nan 8.250 nan 0.000 0.440 619 L N 1.361 122.429 121.223 -0.258 0.000 2.127 619 L HA -0.146 4.193 4.340 -0.001 0.000 0.211 619 L C 2.174 178.941 176.870 -0.171 0.000 1.089 619 L CA 1.468 56.184 54.840 -0.208 0.000 0.757 619 L CB -0.339 41.584 42.059 -0.227 0.000 0.899 619 L HN 0.310 nan 8.230 nan 0.000 0.434 620 I N -2.192 118.252 120.570 -0.210 0.000 2.296 620 I HA -0.219 3.950 4.170 -0.001 0.000 0.242 620 I C 2.423 178.389 176.117 -0.252 0.000 1.087 620 I CA 0.860 62.054 61.300 -0.177 0.000 1.393 620 I CB -0.352 37.599 38.000 -0.080 0.000 1.093 620 I HN 0.309 nan 8.210 nan 0.000 0.421 621 H N 1.184 119.816 119.070 -0.730 0.000 2.544 621 H HA 0.102 4.657 4.556 -0.001 0.000 0.269 621 H C 0.543 175.635 175.328 -0.394 0.000 0.970 621 H CA 0.915 56.539 56.048 -0.708 0.000 1.219 621 H CB 0.667 29.418 29.762 -1.686 0.000 1.421 621 H HN 0.425 nan 8.280 nan 0.000 0.555 622 E N -1.050 118.984 120.200 -0.276 0.000 2.876 622 E HA 0.196 4.545 4.350 -0.001 0.000 0.208 622 E C 0.669 177.200 176.600 -0.114 0.000 0.981 622 E CA 0.198 56.508 56.400 -0.151 0.000 1.174 622 E CB 1.499 31.176 29.700 -0.039 0.000 1.047 622 E HN 0.384 nan 8.360 nan 0.000 0.477 623 G N -0.102 108.619 108.800 -0.131 0.000 3.531 623 G HA2 0.230 4.189 3.960 -0.001 0.000 0.212 623 G HA3 0.230 4.189 3.960 -0.001 0.000 0.212 623 G C 1.021 175.878 174.900 -0.072 0.000 1.146 623 G CA 0.135 45.183 45.100 -0.087 0.000 0.916 623 G HN 0.255 nan 8.290 nan 0.000 0.637 624 G N 0.525 109.272 108.800 -0.088 0.000 2.233 624 G HA2 0.076 4.036 3.960 -0.001 0.000 0.270 624 G HA3 0.076 4.036 3.960 -0.001 0.000 0.270 624 G C 0.875 175.792 174.900 0.028 0.000 1.011 624 G CA 0.827 45.900 45.100 -0.045 0.000 0.762 624 G HN 1.611 nan 8.290 nan 0.000 0.511 625 A N -0.610 122.209 122.820 -0.002 0.000 2.482 625 A HA 0.495 4.814 4.320 -0.001 0.000 0.249 625 A C 0.494 178.172 177.584 0.156 0.000 1.114 625 A CA 0.536 52.596 52.037 0.040 0.000 0.797 625 A CB 0.212 19.207 19.000 -0.008 0.000 1.067 625 A HN 0.674 nan 8.150 nan 0.000 0.514 626 H N -1.141 117.882 119.070 -0.079 0.000 2.492 626 H HA 0.534 5.089 4.556 -0.001 0.000 0.345 626 H C -0.906 174.285 175.328 -0.229 0.000 1.136 626 H CA -0.626 55.312 56.048 -0.183 0.000 1.202 626 H CB 1.496 31.176 29.762 -0.136 0.000 1.524 626 H HN 0.481 nan 8.280 nan 0.000 0.506 627 I N 3.110 123.434 120.570 -0.411 0.000 2.441 627 I HA 0.221 4.390 4.170 -0.001 0.000 0.295 627 I C -1.069 174.592 176.117 -0.759 0.000 0.994 627 I CA -0.559 60.431 61.300 -0.517 0.000 1.144 627 I CB 1.053 38.535 38.000 -0.864 0.000 1.314 627 I HN 0.440 nan 8.210 nan 0.000 0.445 628 Y N 4.217 124.344 120.300 -0.288 0.000 2.512 628 Y HA 0.709 5.259 4.550 -0.001 0.000 0.348 628 Y C -0.408 175.542 175.900 0.083 0.000 0.990 628 Y CA -0.954 57.101 58.100 -0.075 0.000 1.033 628 Y CB 2.137 40.640 38.460 0.071 0.000 1.259 628 Y HN 0.097 nan 8.280 nan 0.000 0.461 629 V N 1.500 121.692 119.914 0.464 0.000 2.888 629 V HA 0.649 4.768 4.120 -0.001 0.000 0.309 629 V C -1.002 175.333 176.094 0.401 0.000 1.114 629 V CA -0.929 61.598 62.300 0.378 0.000 0.940 629 V CB 2.020 33.950 31.823 0.178 0.000 1.021 629 V HN 0.951 nan 8.190 nan 0.000 0.426 630 C N 2.629 122.118 119.300 0.316 0.000 3.170 630 C HA 0.981 5.440 4.460 -0.001 0.000 0.319 630 C C 0.536 175.561 174.990 0.058 0.000 1.260 630 C CA 0.827 59.885 59.018 0.067 0.000 1.374 630 C CB 1.008 28.635 27.740 -0.189 0.000 1.739 630 C HN 1.906 nan 8.230 nan 0.000 0.479 631 G N 3.264 112.054 108.800 -0.017 0.000 2.317 631 G HA2 0.056 4.016 3.960 -0.001 0.000 0.196 631 G HA3 0.056 4.016 3.960 -0.001 0.000 0.196 631 G C -0.882 174.000 174.900 -0.031 0.000 1.255 631 G CA 0.186 45.278 45.100 -0.013 0.000 1.243 631 G HN 0.994 nan 8.290 nan 0.000 0.535 632 D N 1.740 122.118 120.400 -0.038 0.000 2.450 632 D HA 0.463 5.102 4.640 -0.001 0.000 0.247 632 D C 1.293 177.572 176.300 -0.036 0.000 1.162 632 D CA 0.824 54.794 54.000 -0.049 0.000 0.879 632 D CB 1.304 42.060 40.800 -0.073 0.000 1.163 632 D HN 0.869 nan 8.370 nan 0.000 0.472 633 A N 5.825 128.625 122.820 -0.033 0.000 1.973 633 A HA -0.001 4.318 4.320 -0.001 0.000 0.210 633 A C 2.128 179.704 177.584 -0.013 0.000 1.200 633 A CA 0.072 52.099 52.037 -0.016 0.000 0.707 633 A CB 0.161 19.150 19.000 -0.020 0.000 0.862 633 A HN 0.499 nan 8.150 nan 0.000 0.461 634 R N 0.255 120.741 120.500 -0.024 0.000 2.115 634 R HA -0.040 4.299 4.340 -0.001 0.000 0.230 634 R C 0.899 177.187 176.300 -0.020 0.000 1.111 634 R CA 1.743 57.832 56.100 -0.018 0.000 0.976 634 R CB -0.381 29.905 30.300 -0.023 0.000 0.870 634 R HN 0.675 nan 8.270 nan 0.000 0.445 635 N N -0.993 117.683 118.700 -0.039 0.000 2.830 635 N HA 0.016 4.756 4.740 -0.001 0.000 0.232 635 N C 1.497 176.965 175.510 -0.069 0.000 1.062 635 N CA 0.097 53.114 53.050 -0.054 0.000 1.204 635 N CB -0.495 37.941 38.487 -0.084 0.000 1.589 635 N HN -0.148 nan 8.380 nan 0.000 0.604 636 M N 1.735 121.268 119.600 -0.111 0.000 2.163 636 M HA -0.178 4.302 4.480 -0.001 0.000 0.258 636 M C 1.847 178.117 176.300 -0.050 0.000 1.071 636 M CA 2.149 57.374 55.300 -0.124 0.000 1.093 636 M CB -0.948 31.566 32.600 -0.144 0.000 1.285 636 M HN 0.282 nan 8.290 nan 0.000 0.420 637 A N 0.039 122.851 122.820 -0.013 0.000 1.940 637 A HA -0.292 4.027 4.320 -0.001 0.000 0.221 637 A C 2.270 179.880 177.584 0.042 0.000 1.190 637 A CA 2.562 54.621 52.037 0.038 0.000 0.647 637 A CB -0.886 18.141 19.000 0.044 0.000 0.821 637 A HN 0.700 nan 8.150 nan 0.000 0.457 638 K N -1.077 119.335 120.400 0.019 0.000 2.062 638 K HA -0.146 4.174 4.320 -0.001 0.000 0.205 638 K C 1.501 178.108 176.600 0.012 0.000 1.051 638 K CA 1.337 57.639 56.287 0.025 0.000 0.941 638 K CB -0.169 32.349 32.500 0.030 0.000 0.719 638 K HN 0.394 nan 8.250 nan 0.000 0.440 639 D N 0.284 120.678 120.400 -0.010 0.000 2.123 639 D HA -0.143 4.496 4.640 -0.001 0.000 0.196 639 D C 1.881 178.155 176.300 -0.043 0.000 0.992 639 D CA 1.031 55.017 54.000 -0.024 0.000 0.833 639 D CB -0.016 40.750 40.800 -0.057 0.000 0.954 639 D HN 0.028 nan 8.370 nan 0.000 0.455 640 V N 0.744 120.637 119.914 -0.035 0.000 2.427 640 V HA -0.205 3.915 4.120 -0.001 0.000 0.248 640 V C 2.546 178.683 176.094 0.072 0.000 1.051 640 V CA 1.429 63.714 62.300 -0.024 0.000 1.048 640 V CB -0.433 31.416 31.823 0.045 0.000 0.666 640 V HN 0.202 nan 8.190 nan 0.000 0.456 641 Q N 0.289 120.122 119.800 0.056 0.000 2.079 641 Q HA -0.225 4.115 4.340 -0.001 0.000 0.200 641 Q C 2.077 177.831 176.000 -0.410 0.000 0.974 641 Q CA 2.074 57.825 55.803 -0.086 0.000 0.840 641 Q CB -0.171 28.473 28.738 -0.158 0.000 0.898 641 Q HN 0.756 nan 8.270 nan 0.000 0.430 642 N N -1.032 117.569 118.700 -0.165 0.000 2.223 642 N HA -0.114 4.626 4.740 -0.001 0.000 0.185 642 N C 1.482 177.034 175.510 0.070 0.000 1.016 642 N CA 1.495 54.575 53.050 0.051 0.000 0.863 642 N CB 0.087 38.668 38.487 0.157 0.000 0.983 642 N HN 0.180 nan 8.380 nan 0.000 0.429 643 T N 0.114 114.644 114.554 -0.040 0.000 2.821 643 T HA -0.056 4.293 4.350 -0.001 0.000 0.267 643 T C 1.293 175.928 174.700 -0.109 0.000 1.046 643 T CA 0.866 62.906 62.100 -0.100 0.000 1.139 643 T CB -0.232 68.486 68.868 -0.249 0.000 0.871 643 T HN 0.157 nan 8.240 nan 0.000 0.454 644 F N 0.162 120.076 119.950 -0.059 0.000 2.325 644 F HA 0.066 4.593 4.527 -0.001 0.000 0.299 644 F C 1.906 177.743 175.800 0.062 0.000 1.090 644 F CA 0.229 58.223 58.000 -0.010 0.000 1.392 644 F CB -0.532 38.482 39.000 0.024 0.000 1.053 644 F HN 0.166 nan 8.300 nan 0.000 0.521 645 Y N 0.368 120.780 120.300 0.187 0.000 2.133 645 Y HA -0.202 4.347 4.550 -0.001 0.000 0.287 645 Y C 2.209 178.139 175.900 0.049 0.000 1.134 645 Y CA 1.147 59.282 58.100 0.057 0.000 1.133 645 Y CB -1.340 37.106 38.460 -0.023 0.000 0.987 645 Y HN 0.009 nan 8.280 nan 0.000 0.502 646 D N -0.244 120.312 120.400 0.259 0.000 2.265 646 D HA -0.147 4.492 4.640 -0.001 0.000 0.208 646 D C 2.066 178.410 176.300 0.073 0.000 0.977 646 D CA 1.046 55.135 54.000 0.148 0.000 0.871 646 D CB -0.265 40.606 40.800 0.119 0.000 0.925 646 D HN 0.318 nan 8.370 nan 0.000 0.485 647 I N -0.385 120.217 120.570 0.054 0.000 2.333 647 I HA -0.154 4.016 4.170 -0.001 0.000 0.246 647 I C 1.957 177.991 176.117 -0.138 0.000 1.106 647 I CA 0.518 61.799 61.300 -0.031 0.000 1.411 647 I CB 0.080 38.064 38.000 -0.027 0.000 1.082 647 I HN -0.063 nan 8.210 nan 0.000 0.420 648 V N 1.007 120.875 119.914 -0.076 0.000 2.548 648 V HA -0.156 3.963 4.120 -0.001 0.000 0.249 648 V C 2.623 178.518 176.094 -0.333 0.000 1.055 648 V CA 1.623 63.734 62.300 -0.315 0.000 1.065 648 V CB -0.780 30.962 31.823 -0.135 0.000 0.681 648 V HN 0.437 nan 8.190 nan 0.000 0.462 649 A N -0.423 122.319 122.820 -0.129 0.000 2.015 649 A HA -0.217 4.102 4.320 -0.001 0.000 0.219 649 A C 2.267 179.778 177.584 -0.122 0.000 1.163 649 A CA 1.849 53.830 52.037 -0.093 0.000 0.646 649 A CB -0.282 18.717 19.000 -0.000 0.000 0.806 649 A HN 0.621 nan 8.150 nan 0.000 0.448 650 E N -1.473 118.664 120.200 -0.104 0.000 2.060 650 E HA -0.043 4.306 4.350 -0.001 0.000 0.189 650 E C 1.192 177.607 176.600 -0.308 0.000 0.974 650 E CA 0.741 57.072 56.400 -0.116 0.000 0.808 650 E CB -0.072 29.665 29.700 0.061 0.000 0.768 650 E HN 0.550 nan 8.360 nan 0.000 0.453 651 F N -0.310 119.215 119.950 -0.709 0.000 2.664 651 F HA 0.270 4.796 4.527 -0.001 0.000 0.296 651 F C 1.408 176.627 175.800 -0.969 0.000 1.125 651 F CA 0.666 58.068 58.000 -0.997 0.000 1.444 651 F CB 0.888 38.812 39.000 -1.792 0.000 1.114 651 F HN 0.003 nan 8.300 nan 0.000 0.576 652 G N 0.668 109.050 108.800 -0.697 0.000 4.928 652 G HA2 0.334 4.293 3.960 -0.001 0.000 0.321 652 G HA3 0.334 4.293 3.960 -0.001 0.000 0.321 652 G C -2.626 172.156 174.900 -0.197 0.000 1.455 652 G CA -1.422 43.461 45.100 -0.363 0.000 1.081 652 G HN -0.166 nan 8.290 nan 0.000 0.569 653 P HA -0.068 nan 4.420 nan 0.000 0.228 653 P C 0.027 177.291 177.300 -0.060 0.000 1.031 653 P CA 1.197 64.230 63.100 -0.110 0.000 0.917 653 P CB -0.407 31.240 31.700 -0.089 0.000 0.847 654 M N 0.010 119.576 119.600 -0.057 0.000 2.389 654 M HA 0.474 4.953 4.480 -0.001 0.000 0.291 654 M C -0.800 175.486 176.300 -0.023 0.000 1.128 654 M CA -1.165 54.120 55.300 -0.025 0.000 0.942 654 M CB 1.812 34.409 32.600 -0.004 0.000 1.783 654 M HN -0.268 nan 8.290 nan 0.000 0.501 655 E N 1.837 122.032 120.200 -0.008 0.000 2.455 655 E HA 0.045 4.394 4.350 -0.001 0.000 0.259 655 E C 0.775 177.381 176.600 0.010 0.000 1.245 655 E CA 0.296 56.702 56.400 0.010 0.000 1.013 655 E CB 0.283 29.992 29.700 0.014 0.000 0.978 655 E HN 0.719 nan 8.360 nan 0.000 0.479 656 H N 0.437 119.471 119.070 -0.060 0.000 2.353 656 H HA -0.132 4.423 4.556 -0.001 0.000 0.300 656 H C 1.744 176.976 175.328 -0.160 0.000 1.090 656 H CA 2.027 58.014 56.048 -0.101 0.000 1.327 656 H CB 0.044 29.756 29.762 -0.084 0.000 1.383 656 H HN 0.520 nan 8.280 nan 0.000 0.508 657 T N -0.661 113.894 114.554 0.002 0.000 3.098 657 T HA -0.122 4.227 4.350 -0.001 0.000 0.266 657 T C 1.787 176.426 174.700 -0.102 0.000 1.145 657 T CA 1.593 63.660 62.100 -0.055 0.000 1.092 657 T CB -0.103 68.770 68.868 0.007 0.000 0.908 657 T HN 0.534 nan 8.240 nan 0.000 0.526 658 Q N -1.342 118.403 119.800 -0.092 0.000 2.378 658 Q HA 0.413 4.752 4.340 -0.001 0.000 0.229 658 Q C 2.222 178.196 176.000 -0.043 0.000 0.882 658 Q CA 0.506 56.280 55.803 -0.048 0.000 0.936 658 Q CB -0.071 28.662 28.738 -0.009 0.000 1.092 658 Q HN 0.548 nan 8.270 nan 0.000 0.535 659 A N 0.412 123.161 122.820 -0.120 0.000 1.970 659 A HA -0.040 4.279 4.320 -0.001 0.000 0.216 659 A C 2.060 179.583 177.584 -0.103 0.000 1.170 659 A CA 1.139 53.132 52.037 -0.073 0.000 0.645 659 A CB -0.659 18.274 19.000 -0.112 0.000 0.816 659 A HN 0.356 nan 8.150 nan 0.000 0.447 660 V N -1.590 118.053 119.914 -0.452 0.000 2.392 660 V HA -0.257 3.862 4.120 -0.001 0.000 0.249 660 V C 1.704 177.731 176.094 -0.112 0.000 1.059 660 V CA 2.438 64.394 62.300 -0.574 0.000 1.051 660 V CB -0.918 30.427 31.823 -0.796 0.000 0.658 660 V HN 0.434 nan 8.190 nan 0.000 0.455 661 D N -0.807 119.550 120.400 -0.070 0.000 2.178 661 D HA -0.144 4.495 4.640 -0.001 0.000 0.202 661 D C 1.932 178.264 176.300 0.054 0.000 0.974 661 D CA 1.756 55.752 54.000 -0.008 0.000 0.841 661 D CB -0.178 40.617 40.800 -0.008 0.000 0.953 661 D HN 0.664 nan 8.370 nan 0.000 0.478 662 Y N 1.764 122.064 120.300 -0.001 0.000 2.165 662 Y HA -0.235 4.314 4.550 -0.001 0.000 0.286 662 Y C 2.163 178.081 175.900 0.031 0.000 1.155 662 Y CA 1.173 59.302 58.100 0.048 0.000 1.164 662 Y CB -0.298 38.234 38.460 0.120 0.000 0.978 662 Y HN -0.230 nan 8.280 nan 0.000 0.513 663 V N 0.679 120.764 119.914 0.285 0.000 2.323 663 V HA -0.246 3.873 4.120 -0.001 0.000 0.244 663 V C 2.375 178.411 176.094 -0.098 0.000 1.041 663 V CA 1.959 64.318 62.300 0.098 0.000 1.025 663 V CB -0.521 31.354 31.823 0.087 0.000 0.656 663 V HN 0.265 nan 8.190 nan 0.000 0.451 664 K N 0.693 121.062 120.400 -0.052 0.000 2.074 664 K HA -0.190 4.129 4.320 -0.001 0.000 0.209 664 K C 1.927 178.472 176.600 -0.093 0.000 1.048 664 K CA 1.397 57.636 56.287 -0.080 0.000 0.926 664 K CB -0.448 32.027 32.500 -0.041 0.000 0.713 664 K HN 0.435 nan 8.250 nan 0.000 0.444 665 K N 0.718 121.056 120.400 -0.103 0.000 2.504 665 K HA 0.041 4.361 4.320 -0.001 0.000 0.195 665 K C 2.017 178.510 176.600 -0.178 0.000 1.036 665 K CA 0.278 56.484 56.287 -0.135 0.000 0.984 665 K CB 0.047 32.456 32.500 -0.151 0.000 0.788 665 K HN 0.100 nan 8.250 nan 0.000 0.488 666 L N -0.185 120.932 121.223 -0.176 0.000 2.202 666 L HA -0.001 4.339 4.340 -0.001 0.000 0.205 666 L C 2.247 179.049 176.870 -0.113 0.000 1.083 666 L CA 0.561 55.301 54.840 -0.165 0.000 0.790 666 L CB -0.137 41.865 42.059 -0.096 0.000 0.942 666 L HN 0.167 nan 8.230 nan 0.000 0.452 667 M N -0.322 119.228 119.600 -0.083 0.000 2.067 667 M HA -0.143 4.336 4.480 -0.001 0.000 0.260 667 M C 1.638 177.906 176.300 -0.053 0.000 1.069 667 M CA 2.067 57.345 55.300 -0.036 0.000 1.117 667 M CB -0.638 31.929 32.600 -0.055 0.000 1.334 667 M HN 0.267 nan 8.290 nan 0.000 0.407 668 T N -1.370 113.147 114.554 -0.062 0.000 3.667 668 T HA 0.151 4.501 4.350 -0.001 0.000 0.240 668 T C 0.631 175.291 174.700 -0.067 0.000 0.919 668 T CA 0.171 62.241 62.100 -0.049 0.000 0.928 668 T CB -0.259 68.584 68.868 -0.042 0.000 1.151 668 T HN 0.357 nan 8.240 nan 0.000 0.644 669 K N -0.617 119.728 120.400 -0.092 0.000 2.618 669 K HA 0.338 4.657 4.320 -0.001 0.000 0.205 669 K C 1.281 177.788 176.600 -0.155 0.000 1.445 669 K CA 0.364 56.583 56.287 -0.113 0.000 1.034 669 K CB 0.218 32.632 32.500 -0.142 0.000 1.209 669 K HN 0.413 nan 8.250 nan 0.000 0.627 670 G N 1.913 110.614 108.800 -0.165 0.000 2.148 670 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.254 670 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.254 670 G C 0.503 175.088 174.900 -0.525 0.000 0.981 670 G CA 0.550 45.508 45.100 -0.236 0.000 0.670 670 G HN 0.332 nan 8.290 nan 0.000 0.528 671 R N -1.302 118.889 120.500 -0.515 0.000 2.397 671 R HA 0.309 4.648 4.340 -0.001 0.000 0.241 671 R C -0.094 175.926 176.300 -0.467 0.000 0.914 671 R CA -0.022 55.646 56.100 -0.719 0.000 1.071 671 R CB 0.634 30.631 30.300 -0.506 0.000 1.116 671 R HN 0.381 nan 8.270 nan 0.000 0.524 672 Y N 0.920 120.950 120.300 -0.449 0.000 2.563 672 Y HA 0.289 4.838 4.550 -0.001 0.000 0.351 672 Y C -1.080 174.652 175.900 -0.281 0.000 1.087 672 Y CA -0.885 56.992 58.100 -0.370 0.000 1.272 672 Y CB 0.923 39.223 38.460 -0.267 0.000 1.095 672 Y HN -0.167 nan 8.280 nan 0.000 0.620 673 S N 4.652 120.104 115.700 -0.414 0.000 2.541 673 S HA 0.694 5.163 4.470 -0.001 0.000 0.283 673 S C -0.866 173.858 174.600 0.208 0.000 1.196 673 S CA -0.540 57.598 58.200 -0.103 0.000 1.062 673 S CB 1.489 64.511 63.200 -0.296 0.000 1.009 673 S HN 0.438 nan 8.310 nan 0.000 0.502 674 L N 1.948 123.394 121.223 0.370 0.000 2.319 674 L HA 0.600 4.939 4.340 -0.001 0.000 0.267 674 L C -0.044 176.955 176.870 0.215 0.000 1.011 674 L CA -0.046 54.990 54.840 0.328 0.000 0.818 674 L CB 1.417 43.599 42.059 0.205 0.000 1.316 674 L HN 0.637 nan 8.230 nan 0.000 0.432 675 D N 1.345 121.730 120.400 -0.026 0.000 2.934 675 D HA 0.395 5.035 4.640 -0.001 0.000 0.249 675 D C -1.411 174.791 176.300 -0.164 0.000 1.293 675 D CA 0.188 54.012 54.000 -0.293 0.000 0.812 675 D CB 0.981 41.193 40.800 -0.980 0.000 1.439 675 D HN 0.286 nan 8.370 nan 0.000 0.555 676 V N 0.000 119.864 119.914 -0.083 0.000 2.409 676 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 676 V CA 0.000 62.259 62.300 -0.069 0.000 1.235 676 V CB 0.000 31.812 31.823 -0.017 0.000 1.184 676 V HN 0.000 nan 8.190 nan 0.000 0.556