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 1xm9_1_A DATA FIRST_RESID 244 DATA SEQUENCE GLTIPKAVQY LSSQDEKYQA IGAYYIQHTC FQDESAKQQV YQLGGICKLV DATA SEQUENCE DLLRSPNQNV QQAAAGALRN LVFRSTTNKL ETRRQNGIRE AVSLLRRTGN DATA SEQUENCE AEIQKQLTGL LWNLSSTDEL KEELIADALP VLADRVIIPF SGWCXXXXXX DATA SEQUENCE XXXVVDPEVF FNATGCLRNL SSADAGRQTM RNYSGLIDSL MAYVQNCVAA DATA SEQUENCE SRCDDKSVEN CMCVLHNLSY RLDAEVPTRY RQLEYNAXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXLPEEE TNPKGSGWLY HSDAIRTYLN LMGKSKKDAT DATA SEQUENCE LEACAGALQN LTASKGLMSS GMSQLIGLKE KGLPQIARLL QSGNSDVVRS DATA SEQUENCE GASLLSNMSR HPLLHRVMGN QVFPEVTRLL TSHTGNTSNS EDILSSACYT DATA SEQUENCE VRNLMASQPQ LAKQYFSSSM LNNIINLCRS SASPKAAEAA RLLLSDMWSS DATA SEQUENCE KELQGVL 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 244 G HA2 0.000 nan 3.960 nan 0.000 0.244 244 G HA3 0.000 3.977 3.960 0.028 0.000 0.244 244 G C 0.000 174.845 174.900 -0.092 0.000 0.946 244 G CA 0.000 45.075 45.100 -0.042 0.000 0.502 245 L N -0.804 120.290 121.223 -0.214 0.000 1.326 245 L HA 0.018 4.375 4.340 0.028 0.000 0.056 245 L C 1.269 177.731 176.870 -0.681 0.000 1.654 245 L CA 1.697 56.339 54.840 -0.330 0.000 1.060 245 L CB -1.478 40.529 42.059 -0.086 0.000 1.955 245 L HN 1.359 nan 8.230 nan 0.000 0.410 246 T N 1.710 116.049 114.554 -0.359 0.000 2.743 246 T HA -0.146 4.221 4.350 0.028 0.000 0.331 246 T C 1.669 176.130 174.700 -0.398 0.000 1.027 246 T CA 1.305 63.245 62.100 -0.266 0.000 1.144 246 T CB -0.001 68.815 68.868 -0.087 0.000 1.089 246 T HN 0.278 nan 8.240 nan 0.000 0.493 247 I N 3.740 124.293 120.570 -0.029 0.000 2.052 247 I HA -0.128 4.059 4.170 0.028 0.000 0.235 247 I C -0.278 175.818 176.117 -0.036 0.000 1.046 247 I CA 1.732 63.071 61.300 0.066 0.000 1.308 247 I CB -1.572 36.520 38.000 0.153 0.000 1.031 247 I HN 0.602 nan 8.210 nan 0.000 0.395 248 P HA -0.264 nan 4.420 nan 0.000 0.219 248 P C 1.200 178.484 177.300 -0.027 0.000 1.153 248 P CA 2.163 65.256 63.100 -0.011 0.000 0.865 248 P CB -0.114 31.582 31.700 -0.006 0.000 0.788 249 K N -1.196 119.151 120.400 -0.089 0.000 2.098 249 K HA 0.103 4.440 4.320 0.028 0.000 0.203 249 K C 2.127 178.685 176.600 -0.071 0.000 1.051 249 K CA 1.153 57.403 56.287 -0.062 0.000 0.957 249 K CB -1.162 31.267 32.500 -0.119 0.000 0.738 249 K HN -0.069 nan 8.250 nan 0.000 0.447 250 A N 1.879 124.539 122.820 -0.266 0.000 1.884 250 A HA -0.166 4.171 4.320 0.028 0.000 0.219 250 A C 2.446 180.062 177.584 0.054 0.000 1.197 250 A CA 2.126 54.042 52.037 -0.202 0.000 0.637 250 A CB -1.215 17.651 19.000 -0.222 0.000 0.827 250 A HN 0.147 nan 8.150 nan 0.000 0.450 251 V N 0.223 120.164 119.914 0.046 0.000 2.313 251 V HA -0.404 3.733 4.120 0.028 0.000 0.253 251 V C 2.709 178.852 176.094 0.083 0.000 1.070 251 V CA 2.591 64.931 62.300 0.067 0.000 1.057 251 V CB -0.907 30.945 31.823 0.047 0.000 0.653 251 V HN 0.715 nan 8.190 nan 0.000 0.450 252 Q N -2.154 117.705 119.800 0.099 0.000 2.137 252 Q HA -0.149 4.208 4.340 0.028 0.000 0.198 252 Q C 2.210 178.308 176.000 0.163 0.000 0.960 252 Q CA 1.302 57.169 55.803 0.107 0.000 0.847 252 Q CB -0.259 28.537 28.738 0.097 0.000 0.915 252 Q HN 0.633 nan 8.270 nan 0.000 0.448 253 Y N 1.392 121.705 120.300 0.022 0.000 2.283 253 Y HA -0.256 4.311 4.550 0.027 0.000 0.285 253 Y C 1.959 177.894 175.900 0.058 0.000 1.176 253 Y CA 0.956 59.091 58.100 0.058 0.000 1.229 253 Y CB -0.201 38.294 38.460 0.057 0.000 0.975 253 Y HN 0.070 nan 8.280 nan 0.000 0.537 254 L N -1.213 120.121 121.223 0.184 0.000 1.994 254 L HA -0.248 4.108 4.340 0.028 0.000 0.208 254 L C 2.467 179.368 176.870 0.052 0.000 1.071 254 L CA 2.089 56.990 54.840 0.101 0.000 0.745 254 L CB -1.181 40.923 42.059 0.074 0.000 0.892 254 L HN -0.030 nan 8.230 nan 0.000 0.431 255 S N -0.952 114.771 115.700 0.040 0.000 2.399 255 S HA -0.086 4.401 4.470 0.028 0.000 0.231 255 S C 1.082 175.675 174.600 -0.011 0.000 1.022 255 S CA 0.888 59.094 58.200 0.011 0.000 0.983 255 S CB -0.474 62.731 63.200 0.008 0.000 0.803 255 S HN 0.586 nan 8.310 nan 0.000 0.480 256 S N 1.878 117.559 115.700 -0.031 0.000 2.565 256 S HA 0.130 4.617 4.470 0.028 0.000 0.274 256 S C 1.202 175.767 174.600 -0.058 0.000 1.309 256 S CA -0.608 57.554 58.200 -0.063 0.000 1.043 256 S CB 0.921 64.051 63.200 -0.117 0.000 0.939 256 S HN 0.508 nan 8.310 nan 0.000 0.504 257 Q N 0.836 120.602 119.800 -0.057 0.000 2.366 257 Q HA -0.243 4.114 4.340 0.028 0.000 0.214 257 Q C -0.042 175.937 176.000 -0.036 0.000 0.994 257 Q CA 1.735 57.512 55.803 -0.043 0.000 0.909 257 Q CB -0.666 28.044 28.738 -0.046 0.000 0.918 257 Q HN 0.743 nan 8.270 nan 0.000 0.436 258 D N 1.127 121.493 120.400 -0.057 0.000 2.336 258 D HA 0.051 4.708 4.640 0.028 0.000 0.249 258 D C 0.101 176.442 176.300 0.069 0.000 1.213 258 D CA -0.042 53.954 54.000 -0.007 0.000 0.870 258 D CB 0.988 41.757 40.800 -0.051 0.000 1.076 258 D HN 0.190 nan 8.370 nan 0.000 0.483 259 E N 2.621 122.856 120.200 0.058 0.000 2.209 259 E HA -0.233 4.134 4.350 0.028 0.000 0.196 259 E C 1.551 178.206 176.600 0.092 0.000 0.993 259 E CA 0.754 57.189 56.400 0.058 0.000 0.819 259 E CB 0.210 29.931 29.700 0.035 0.000 0.745 259 E HN 0.466 nan 8.360 nan 0.000 0.477 260 K N 0.152 120.636 120.400 0.140 0.000 2.147 260 K HA -0.166 4.171 4.320 0.028 0.000 0.205 260 K C 0.789 177.435 176.600 0.076 0.000 1.049 260 K CA 1.178 57.541 56.287 0.127 0.000 0.936 260 K CB 0.060 32.668 32.500 0.181 0.000 0.722 260 K HN 0.172 nan 8.250 nan 0.000 0.446 261 Y N 0.329 120.622 120.300 -0.013 0.000 2.485 261 Y HA 0.179 4.746 4.550 0.027 0.000 0.260 261 Y C 1.414 177.326 175.900 0.019 0.000 1.173 261 Y CA -0.099 57.972 58.100 -0.048 0.000 1.252 261 Y CB 0.677 38.921 38.460 -0.360 0.000 1.123 261 Y HN 0.112 nan 8.280 nan 0.000 0.524 262 Q N -1.069 118.816 119.800 0.141 0.000 2.396 262 Q HA 0.168 4.525 4.340 0.028 0.000 0.220 262 Q C 2.225 178.247 176.000 0.037 0.000 0.900 262 Q CA 0.607 56.461 55.803 0.084 0.000 0.925 262 Q CB 0.289 29.049 28.738 0.038 0.000 1.065 262 Q HN 0.407 nan 8.270 nan 0.000 0.535 263 A N 1.456 124.294 122.820 0.029 0.000 1.832 263 A HA -0.134 4.203 4.320 0.028 0.000 0.214 263 A C 2.020 179.637 177.584 0.056 0.000 1.204 263 A CA 0.967 52.968 52.037 -0.061 0.000 0.606 263 A CB -0.747 18.288 19.000 0.059 0.000 0.849 263 A HN 0.253 nan 8.150 nan 0.000 0.445 264 I N 0.200 120.885 120.570 0.192 0.000 2.181 264 I HA -0.339 3.848 4.170 0.028 0.000 0.247 264 I C 2.623 178.896 176.117 0.260 0.000 1.081 264 I CA 1.276 62.728 61.300 0.253 0.000 1.340 264 I CB -0.905 37.215 38.000 0.199 0.000 1.036 264 I HN 0.440 nan 8.210 nan 0.000 0.417 265 G N 0.581 109.528 108.800 0.245 0.000 2.639 265 G HA2 -0.298 3.679 3.960 0.028 0.000 0.216 265 G HA3 -0.298 3.679 3.960 0.028 0.000 0.216 265 G C 1.835 176.839 174.900 0.174 0.000 1.267 265 G CA 1.201 46.427 45.100 0.209 0.000 0.801 265 G HN 0.519 nan 8.290 nan 0.000 0.592 266 A N -0.306 122.561 122.820 0.078 0.000 1.877 266 A HA -0.009 4.328 4.320 0.028 0.000 0.216 266 A C 2.226 179.887 177.584 0.129 0.000 1.186 266 A CA 1.655 53.723 52.037 0.051 0.000 0.620 266 A CB -0.805 18.157 19.000 -0.063 0.000 0.822 266 A HN 0.543 nan 8.150 nan 0.000 0.443 267 Y N -2.227 118.130 120.300 0.094 0.000 2.069 267 Y HA -0.369 4.198 4.550 0.027 0.000 0.278 267 Y C 2.466 178.415 175.900 0.081 0.000 1.175 267 Y CA 1.872 60.016 58.100 0.072 0.000 1.134 267 Y CB -0.489 38.013 38.460 0.069 0.000 0.965 267 Y HN 0.519 nan 8.280 nan 0.000 0.498 268 Y N 1.309 121.727 120.300 0.197 0.000 2.070 268 Y HA -0.305 4.261 4.550 0.027 0.000 0.280 268 Y C 2.272 178.223 175.900 0.085 0.000 1.148 268 Y CA 2.115 60.272 58.100 0.094 0.000 1.125 268 Y CB -0.612 37.854 38.460 0.010 0.000 0.975 268 Y HN 0.163 nan 8.280 nan 0.000 0.492 269 I N -0.796 119.924 120.570 0.251 0.000 2.916 269 I HA -0.153 4.034 4.170 0.028 0.000 0.267 269 I C 2.233 178.400 176.117 0.084 0.000 1.263 269 I CA 1.223 62.615 61.300 0.153 0.000 1.471 269 I CB -0.712 37.406 38.000 0.196 0.000 1.089 269 I HN 0.414 nan 8.210 nan 0.000 0.468 270 Q N 1.488 121.348 119.800 0.100 0.000 1.941 270 Q HA -0.265 4.091 4.340 0.028 0.000 0.201 270 Q C 2.320 178.383 176.000 0.105 0.000 0.982 270 Q CA 2.061 57.919 55.803 0.092 0.000 0.839 270 Q CB -0.289 28.517 28.738 0.113 0.000 0.904 270 Q HN 0.738 nan 8.270 nan 0.000 0.427 271 H N -0.856 118.186 119.070 -0.047 0.000 2.269 271 H HA -0.121 4.452 4.556 0.028 0.000 0.299 271 H C 1.907 177.224 175.328 -0.019 0.000 1.058 271 H CA 1.819 57.850 56.048 -0.028 0.000 1.246 271 H CB -0.146 29.570 29.762 -0.077 0.000 1.376 271 H HN 0.289 nan 8.280 nan 0.000 0.503 272 T N -0.021 114.371 114.554 -0.271 0.000 2.693 272 T HA -0.330 4.037 4.350 0.028 0.000 0.263 272 T C 1.639 176.290 174.700 -0.081 0.000 1.046 272 T CA 1.548 63.416 62.100 -0.387 0.000 1.160 272 T CB -0.909 67.587 68.868 -0.620 0.000 0.853 272 T HN 0.528 nan 8.240 nan 0.000 0.462 273 C N 1.771 121.089 119.300 0.030 0.000 2.285 273 C HA 0.424 4.901 4.460 0.028 0.000 0.361 273 C C 1.478 176.610 174.990 0.237 0.000 1.361 273 C CA -1.415 57.669 59.018 0.111 0.000 1.775 273 C CB -2.688 25.115 27.740 0.105 0.000 2.409 273 C HN 0.462 nan 8.230 nan 0.000 0.572 274 F N 1.606 121.612 119.950 0.093 0.000 2.135 274 F HA 0.223 4.767 4.527 0.029 0.000 0.280 274 F C 1.445 177.318 175.800 0.121 0.000 1.109 274 F CA 1.421 59.494 58.000 0.122 0.000 1.163 274 F CB -0.689 38.405 39.000 0.157 0.000 1.062 274 F HN 0.331 nan 8.300 nan 0.000 0.496 275 Q N 0.879 120.605 119.800 -0.123 0.000 2.769 275 Q HA 0.177 4.534 4.340 0.028 0.000 0.375 275 Q C -0.609 175.313 176.000 -0.130 0.000 0.996 275 Q CA -0.023 55.604 55.803 -0.294 0.000 1.042 275 Q CB -0.070 28.245 28.738 -0.705 0.000 1.329 275 Q HN 0.644 nan 8.270 nan 0.000 0.427 276 D N 0.062 120.436 120.400 -0.042 0.000 2.218 276 D HA -0.036 4.620 4.640 0.028 0.000 0.307 276 D C 0.353 176.634 176.300 -0.032 0.000 1.086 276 D CA 0.186 54.161 54.000 -0.041 0.000 0.886 276 D CB 0.384 41.168 40.800 -0.026 0.000 1.645 276 D HN 0.243 nan 8.370 nan 0.000 0.523 277 E N -0.658 119.534 120.200 -0.014 0.000 3.975 277 E HA -0.165 4.202 4.350 0.028 0.000 0.342 277 E C 0.986 177.575 176.600 -0.018 0.000 0.677 277 E CA 1.330 57.715 56.400 -0.025 0.000 1.238 277 E CB -1.875 27.790 29.700 -0.058 0.000 1.665 277 E HN 0.382 nan 8.360 nan 0.000 0.429 278 S N -0.882 114.814 115.700 -0.006 0.000 2.502 278 S HA 0.273 4.760 4.470 0.028 0.000 0.228 278 S C 1.754 176.368 174.600 0.023 0.000 1.061 278 S CA 0.499 58.699 58.200 0.000 0.000 0.935 278 S CB 0.399 63.596 63.200 -0.004 0.000 0.809 278 S HN 0.431 nan 8.310 nan 0.000 0.510 279 A N 1.891 124.731 122.820 0.032 0.000 2.168 279 A HA 0.029 4.366 4.320 0.028 0.000 0.215 279 A C 1.860 179.488 177.584 0.074 0.000 1.152 279 A CA 0.915 52.985 52.037 0.055 0.000 0.716 279 A CB -0.251 18.780 19.000 0.052 0.000 0.794 279 A HN 0.369 nan 8.150 nan 0.000 0.465 280 K N -0.640 119.799 120.400 0.064 0.000 2.098 280 K HA -0.063 4.274 4.320 0.028 0.000 0.203 280 K C 2.062 178.717 176.600 0.093 0.000 1.051 280 K CA 0.901 57.236 56.287 0.080 0.000 0.957 280 K CB -0.168 32.363 32.500 0.052 0.000 0.738 280 K HN 0.425 nan 8.250 nan 0.000 0.447 281 Q N 1.517 121.346 119.800 0.048 0.000 1.985 281 Q HA -0.226 4.131 4.340 0.028 0.000 0.207 281 Q C 2.190 178.268 176.000 0.131 0.000 0.996 281 Q CA 1.700 57.529 55.803 0.044 0.000 0.851 281 Q CB -0.449 28.293 28.738 0.008 0.000 0.921 281 Q HN 0.419 nan 8.270 nan 0.000 0.418 282 Q N 0.051 119.908 119.800 0.096 0.000 1.943 282 Q HA -0.194 4.163 4.340 0.028 0.000 0.213 282 Q C 2.301 178.372 176.000 0.118 0.000 1.017 282 Q CA 2.235 58.096 55.803 0.096 0.000 0.874 282 Q CB -0.607 28.176 28.738 0.075 0.000 0.960 282 Q HN 0.213 nan 8.270 nan 0.000 0.417 283 V N 0.279 120.263 119.914 0.117 0.000 2.313 283 V HA -0.331 3.805 4.120 0.028 0.000 0.253 283 V C 1.981 178.143 176.094 0.113 0.000 1.070 283 V CA 2.360 64.725 62.300 0.109 0.000 1.057 283 V CB -0.959 30.933 31.823 0.115 0.000 0.653 283 V HN 0.385 nan 8.190 nan 0.000 0.450 284 Y N 2.099 122.418 120.300 0.031 0.000 2.060 284 Y HA -0.278 4.289 4.550 0.027 0.000 0.276 284 Y C 2.760 178.672 175.900 0.020 0.000 1.127 284 Y CA 2.248 60.362 58.100 0.023 0.000 1.104 284 Y CB -0.634 37.837 38.460 0.018 0.000 0.983 284 Y HN 0.416 nan 8.280 nan 0.000 0.483 285 Q N 0.046 120.052 119.800 0.343 0.000 2.561 285 Q HA -0.092 4.265 4.340 0.028 0.000 0.217 285 Q C 1.376 177.400 176.000 0.039 0.000 0.980 285 Q CA 1.177 57.088 55.803 0.180 0.000 0.927 285 Q CB -0.366 28.512 28.738 0.233 0.000 0.980 285 Q HN 0.587 nan 8.270 nan 0.000 0.525 286 L N -0.452 120.782 121.223 0.019 0.000 2.664 286 L HA 0.280 4.636 4.340 0.028 0.000 0.233 286 L C 0.969 177.821 176.870 -0.029 0.000 1.113 286 L CA 0.328 55.172 54.840 0.008 0.000 0.896 286 L CB 0.429 42.508 42.059 0.035 0.000 1.163 286 L HN 0.466 nan 8.230 nan 0.000 0.497 287 G N 0.033 108.780 108.800 -0.087 0.000 2.160 287 G HA2 -0.267 3.710 3.960 0.028 0.000 0.244 287 G HA3 -0.267 3.710 3.960 0.028 0.000 0.244 287 G C 0.884 175.750 174.900 -0.056 0.000 1.022 287 G CA 0.227 45.264 45.100 -0.104 0.000 0.741 287 G HN 0.457 nan 8.290 nan 0.000 0.508 288 G N -0.028 108.756 108.800 -0.027 0.000 2.448 288 G HA2 0.187 4.164 3.960 0.028 0.000 0.218 288 G HA3 0.187 4.164 3.960 0.028 0.000 0.218 288 G C 1.678 176.581 174.900 0.004 0.000 1.135 288 G CA 1.323 46.429 45.100 0.009 0.000 0.784 288 G HN 0.588 nan 8.290 nan 0.000 0.543 289 I N 1.158 121.716 120.570 -0.019 0.000 2.053 289 I HA -0.251 3.935 4.170 0.028 0.000 0.236 289 I C 2.952 179.061 176.117 -0.014 0.000 1.038 289 I CA 1.355 62.649 61.300 -0.010 0.000 1.304 289 I CB -1.412 36.561 38.000 -0.045 0.000 1.023 289 I HN 0.268 nan 8.210 nan 0.000 0.395 290 C N 1.509 120.788 119.300 -0.036 0.000 2.376 290 C HA -0.264 4.213 4.460 0.028 0.000 0.275 290 C C 2.949 177.932 174.990 -0.013 0.000 1.200 290 C CA 1.526 60.528 59.018 -0.026 0.000 1.756 290 C CB -0.978 26.739 27.740 -0.038 0.000 2.050 290 C HN 0.434 nan 8.230 nan 0.000 0.460 291 K N 0.460 120.855 120.400 -0.009 0.000 2.015 291 K HA -0.155 4.181 4.320 0.028 0.000 0.216 291 K C 2.022 178.625 176.600 0.005 0.000 1.052 291 K CA 2.183 58.471 56.287 0.001 0.000 0.937 291 K CB -1.096 31.411 32.500 0.012 0.000 0.719 291 K HN 0.707 nan 8.250 nan 0.000 0.446 292 L N 0.645 121.874 121.223 0.009 0.000 2.079 292 L HA -0.205 4.151 4.340 0.028 0.000 0.210 292 L C 2.422 179.292 176.870 0.001 0.000 1.081 292 L CA 0.862 55.706 54.840 0.007 0.000 0.752 292 L CB -0.567 41.502 42.059 0.016 0.000 0.896 292 L HN -0.063 nan 8.230 nan 0.000 0.433 293 V N 0.048 119.963 119.914 0.002 0.000 2.380 293 V HA -0.308 3.829 4.120 0.028 0.000 0.251 293 V C 2.061 178.154 176.094 -0.002 0.000 1.063 293 V CA 1.986 64.287 62.300 0.001 0.000 1.055 293 V CB -0.665 31.159 31.823 0.001 0.000 0.657 293 V HN 0.486 nan 8.190 nan 0.000 0.455 294 D N 0.256 120.654 120.400 -0.003 0.000 2.087 294 D HA -0.098 4.558 4.640 0.028 0.000 0.201 294 D C 1.982 178.278 176.300 -0.006 0.000 0.980 294 D CA 0.736 54.734 54.000 -0.004 0.000 0.849 294 D CB -0.768 40.029 40.800 -0.005 0.000 1.001 294 D HN 0.211 nan 8.370 nan 0.000 0.452 295 L N 0.760 121.978 121.223 -0.008 0.000 2.375 295 L HA -0.252 4.105 4.340 0.028 0.000 0.219 295 L C 2.369 179.230 176.870 -0.016 0.000 1.089 295 L CA 1.164 55.996 54.840 -0.013 0.000 0.806 295 L CB -1.047 41.001 42.059 -0.019 0.000 0.888 295 L HN 0.141 nan 8.230 nan 0.000 0.445 296 L N -1.463 119.752 121.223 -0.013 0.000 2.127 296 L HA -0.243 4.113 4.340 0.028 0.000 0.211 296 L C 2.562 179.427 176.870 -0.008 0.000 1.089 296 L CA 1.182 56.015 54.840 -0.012 0.000 0.757 296 L CB -0.447 41.608 42.059 -0.007 0.000 0.899 296 L HN 0.290 nan 8.230 nan 0.000 0.434 297 R N -0.249 120.247 120.500 -0.006 0.000 2.189 297 R HA -0.032 4.324 4.340 0.028 0.000 0.223 297 R C 1.324 177.622 176.300 -0.004 0.000 1.092 297 R CA 0.306 56.405 56.100 -0.003 0.000 0.989 297 R CB -0.293 30.006 30.300 -0.002 0.000 0.876 297 R HN 0.224 nan 8.270 nan 0.000 0.457 298 S N 1.228 116.924 115.700 -0.007 0.000 2.550 298 S HA -0.013 4.474 4.470 0.028 0.000 0.285 298 S C -1.664 172.934 174.600 -0.003 0.000 1.326 298 S CA -1.006 57.190 58.200 -0.006 0.000 1.037 298 S CB 0.698 63.891 63.200 -0.012 0.000 0.838 298 S HN -0.060 nan 8.310 nan 0.000 0.519 299 P HA 0.133 nan 4.420 nan 0.000 0.245 299 P C -0.237 177.067 177.300 0.006 0.000 1.206 299 P CA 0.270 63.372 63.100 0.003 0.000 0.781 299 P CB 0.049 31.751 31.700 0.004 0.000 0.994 300 N N 0.493 119.195 118.700 0.003 0.000 2.425 300 N HA 0.045 4.802 4.740 0.028 0.000 0.268 300 N C 1.002 176.514 175.510 0.003 0.000 0.991 300 N CA -0.133 52.922 53.050 0.007 0.000 0.931 300 N CB 0.977 39.470 38.487 0.010 0.000 1.130 300 N HN -0.154 nan 8.380 nan 0.000 0.493 301 Q N 2.330 122.138 119.800 0.013 0.000 2.173 301 Q HA -0.178 4.179 4.340 0.028 0.000 0.208 301 Q C 0.935 176.944 176.000 0.015 0.000 0.989 301 Q CA 1.557 57.370 55.803 0.016 0.000 0.872 301 Q CB -0.063 28.691 28.738 0.028 0.000 0.909 301 Q HN 0.637 nan 8.270 nan 0.000 0.420 302 N N -0.002 118.714 118.700 0.027 0.000 2.106 302 N HA -0.101 4.655 4.740 0.028 0.000 0.188 302 N C 1.845 177.284 175.510 -0.118 0.000 1.029 302 N CA 1.148 54.217 53.050 0.032 0.000 0.848 302 N CB -0.180 38.369 38.487 0.104 0.000 1.007 302 N HN 0.079 nan 8.380 nan 0.000 0.423 303 V N 1.715 121.573 119.914 -0.093 0.000 3.241 303 V HA -0.141 3.996 4.120 0.028 0.000 0.269 303 V C 2.097 178.123 176.094 -0.112 0.000 1.151 303 V CA 1.236 63.457 62.300 -0.130 0.000 1.158 303 V CB -0.513 31.274 31.823 -0.060 0.000 0.764 303 V HN 0.304 nan 8.190 nan 0.000 0.508 304 Q N -0.869 118.886 119.800 -0.075 0.000 2.200 304 Q HA -0.068 4.288 4.340 0.028 0.000 0.197 304 Q C 2.349 178.319 176.000 -0.050 0.000 0.953 304 Q CA 0.786 56.561 55.803 -0.047 0.000 0.851 304 Q CB -0.019 28.709 28.738 -0.017 0.000 0.938 304 Q HN 0.661 nan 8.270 nan 0.000 0.488 305 Q N 0.731 120.507 119.800 -0.039 0.000 1.993 305 Q HA -0.156 4.200 4.340 0.028 0.000 0.202 305 Q C 2.228 178.197 176.000 -0.051 0.000 0.984 305 Q CA 1.346 57.153 55.803 0.007 0.000 0.837 305 Q CB -0.327 28.475 28.738 0.108 0.000 0.902 305 Q HN 0.322 nan 8.270 nan 0.000 0.423 306 A N 1.569 124.210 122.820 -0.297 0.000 1.881 306 A HA -0.303 4.034 4.320 0.028 0.000 0.219 306 A C 2.363 179.828 177.584 -0.199 0.000 1.215 306 A CA 2.365 54.062 52.037 -0.567 0.000 0.648 306 A CB -1.205 17.123 19.000 -1.120 0.000 0.832 306 A HN 0.460 nan 8.150 nan 0.000 0.455 307 A N -0.665 122.064 122.820 -0.152 0.000 1.902 307 A HA 0.167 4.504 4.320 0.028 0.000 0.217 307 A C 2.564 180.132 177.584 -0.027 0.000 1.181 307 A CA 2.393 54.391 52.037 -0.064 0.000 0.623 307 A CB -1.194 17.776 19.000 -0.050 0.000 0.818 307 A HN 1.265 nan 8.150 nan 0.000 0.443 308 A N -0.373 122.432 122.820 -0.026 0.000 1.859 308 A HA 0.028 4.364 4.320 0.028 0.000 0.217 308 A C 2.475 180.061 177.584 0.004 0.000 1.198 308 A CA 2.326 54.360 52.037 -0.005 0.000 0.629 308 A CB -1.586 17.413 19.000 -0.002 0.000 0.830 308 A HN 0.781 nan 8.150 nan 0.000 0.446 309 G N -0.820 107.986 108.800 0.010 0.000 2.453 309 G HA2 -0.013 3.963 3.960 0.028 0.000 0.215 309 G HA3 -0.013 3.963 3.960 0.028 0.000 0.215 309 G C 1.842 176.748 174.900 0.011 0.000 1.201 309 G CA 1.905 47.009 45.100 0.007 0.000 0.784 309 G HN 1.003 nan 8.290 nan 0.000 0.545 310 A N 0.557 123.397 122.820 0.033 0.000 1.954 310 A HA -0.152 4.185 4.320 0.028 0.000 0.222 310 A C 2.487 180.100 177.584 0.048 0.000 1.199 310 A CA 1.927 53.994 52.037 0.050 0.000 0.657 310 A CB -0.572 18.459 19.000 0.053 0.000 0.823 310 A HN 0.392 nan 8.150 nan 0.000 0.463 311 L N -1.563 119.681 121.223 0.036 0.000 2.027 311 L HA -0.160 4.197 4.340 0.028 0.000 0.206 311 L C 2.774 179.673 176.870 0.048 0.000 1.074 311 L CA 1.756 56.621 54.840 0.043 0.000 0.745 311 L CB -0.456 41.622 42.059 0.031 0.000 0.898 311 L HN 0.490 nan 8.230 nan 0.000 0.433 312 R N 0.183 120.699 120.500 0.026 0.000 2.096 312 R HA -0.207 4.149 4.340 0.028 0.000 0.240 312 R C 2.135 178.456 176.300 0.035 0.000 1.139 312 R CA 1.991 58.100 56.100 0.015 0.000 0.952 312 R CB -0.192 30.091 30.300 -0.027 0.000 0.854 312 R HN 0.420 nan 8.270 nan 0.000 0.436 313 N N 0.740 119.454 118.700 0.023 0.000 2.135 313 N HA -0.158 4.599 4.740 0.028 0.000 0.186 313 N C 1.914 177.531 175.510 0.177 0.000 1.027 313 N CA 0.991 54.092 53.050 0.085 0.000 0.849 313 N CB -0.276 38.227 38.487 0.026 0.000 1.002 313 N HN 0.256 nan 8.380 nan 0.000 0.425 314 L N 0.919 122.219 121.223 0.128 0.000 2.081 314 L HA -0.167 4.190 4.340 0.028 0.000 0.212 314 L C 1.998 178.944 176.870 0.127 0.000 1.080 314 L CA 1.004 55.921 54.840 0.128 0.000 0.754 314 L CB -0.022 42.101 42.059 0.108 0.000 0.893 314 L HN -0.020 nan 8.230 nan 0.000 0.433 315 V N -1.128 118.862 119.914 0.126 0.000 2.535 315 V HA -0.153 3.984 4.120 0.028 0.000 0.246 315 V C 1.027 177.202 176.094 0.136 0.000 1.045 315 V CA -0.027 62.340 62.300 0.110 0.000 1.058 315 V CB -0.454 31.425 31.823 0.093 0.000 0.689 315 V HN 0.292 nan 8.190 nan 0.000 0.461 316 F N 3.346 123.298 119.950 0.002 0.000 2.276 316 F HA -0.105 4.439 4.527 0.028 0.000 0.428 316 F C 1.075 176.865 175.800 -0.018 0.000 0.915 316 F CA 0.656 58.646 58.000 -0.017 0.000 1.051 316 F CB -0.994 38.016 39.000 0.016 0.000 0.847 316 F HN 0.308 nan 8.300 nan 0.000 0.511 317 R N 3.838 124.159 120.500 -0.298 0.000 2.992 317 R HA -0.181 4.175 4.340 0.028 0.000 0.263 317 R C -1.209 174.950 176.300 -0.235 0.000 0.902 317 R CA 0.933 56.791 56.100 -0.404 0.000 0.667 317 R CB -1.398 28.419 30.300 -0.806 0.000 1.504 317 R HN 0.788 nan 8.270 nan 0.000 0.489 318 S N 0.808 116.433 115.700 -0.125 0.000 2.277 318 S HA 0.140 4.627 4.470 0.028 0.000 0.230 318 S C 0.827 175.389 174.600 -0.063 0.000 0.893 318 S CA -0.070 58.074 58.200 -0.094 0.000 1.044 318 S CB 1.069 64.230 63.200 -0.066 0.000 1.252 318 S HN 0.411 nan 8.310 nan 0.000 0.393 319 T N 3.119 117.631 114.554 -0.070 0.000 2.624 319 T HA -0.172 4.194 4.350 0.028 0.000 0.268 319 T C 1.952 176.630 174.700 -0.037 0.000 1.041 319 T CA 2.626 64.698 62.100 -0.048 0.000 1.159 319 T CB -0.737 68.099 68.868 -0.052 0.000 0.863 319 T HN 0.804 nan 8.240 nan 0.000 0.434 320 T N 3.250 117.759 114.554 -0.076 0.000 2.452 320 T HA -0.219 4.148 4.350 0.028 0.000 0.251 320 T C 1.885 176.596 174.700 0.019 0.000 1.232 320 T CA 1.429 63.472 62.100 -0.095 0.000 1.226 320 T CB -0.846 67.841 68.868 -0.302 0.000 0.864 320 T HN 0.352 nan 8.240 nan 0.000 0.399 321 N N 1.438 120.155 118.700 0.028 0.000 2.187 321 N HA -0.166 4.590 4.740 0.028 0.000 0.194 321 N C 1.775 177.356 175.510 0.118 0.000 1.002 321 N CA 1.308 54.456 53.050 0.163 0.000 0.882 321 N CB -0.259 38.304 38.487 0.126 0.000 1.003 321 N HN 0.534 nan 8.380 nan 0.000 0.443 322 K N 0.912 121.351 120.400 0.066 0.000 1.967 322 K HA -0.022 4.315 4.320 0.028 0.000 0.212 322 K C 2.318 178.953 176.600 0.059 0.000 1.044 322 K CA 0.814 57.133 56.287 0.054 0.000 0.942 322 K CB -0.406 32.112 32.500 0.030 0.000 0.726 322 K HN 0.063 nan 8.250 nan 0.000 0.440 323 L N 1.060 122.315 121.223 0.054 0.000 2.010 323 L HA -0.306 4.050 4.340 0.028 0.000 0.219 323 L C 2.671 179.585 176.870 0.073 0.000 1.077 323 L CA 1.720 56.593 54.840 0.055 0.000 0.773 323 L CB -0.661 41.429 42.059 0.052 0.000 0.892 323 L HN 0.305 nan 8.230 nan 0.000 0.436 324 E N 0.098 120.371 120.200 0.121 0.000 2.110 324 E HA -0.183 4.183 4.350 0.028 0.000 0.193 324 E C 1.931 178.567 176.600 0.061 0.000 0.988 324 E CA 1.929 58.394 56.400 0.108 0.000 0.804 324 E CB -0.172 29.638 29.700 0.184 0.000 0.745 324 E HN 0.380 nan 8.360 nan 0.000 0.458 325 T N 0.418 115.014 114.554 0.069 0.000 2.803 325 T HA -0.211 4.156 4.350 0.028 0.000 0.269 325 T C 1.779 176.498 174.700 0.032 0.000 1.052 325 T CA 1.527 63.656 62.100 0.047 0.000 1.136 325 T CB -0.272 68.627 68.868 0.052 0.000 0.864 325 T HN 0.245 nan 8.240 nan 0.000 0.467 326 R N 0.852 121.372 120.500 0.033 0.000 2.052 326 R HA 0.012 4.369 4.340 0.028 0.000 0.226 326 R C 2.460 178.771 176.300 0.019 0.000 1.145 326 R CA 0.649 56.763 56.100 0.024 0.000 0.952 326 R CB -0.057 30.258 30.300 0.024 0.000 0.847 326 R HN 0.124 nan 8.270 nan 0.000 0.431 327 R N 0.710 121.224 120.500 0.022 0.000 2.185 327 R HA -0.149 4.208 4.340 0.028 0.000 0.247 327 R C 1.774 178.077 176.300 0.005 0.000 1.159 327 R CA 1.156 57.265 56.100 0.015 0.000 0.988 327 R CB -0.374 29.937 30.300 0.019 0.000 0.871 327 R HN 0.481 nan 8.270 nan 0.000 0.458 328 Q N 0.495 120.297 119.800 0.004 0.000 2.444 328 Q HA 0.057 4.414 4.340 0.028 0.000 0.206 328 Q C -0.209 175.791 176.000 0.000 0.000 0.948 328 Q CA -0.149 55.651 55.803 -0.004 0.000 0.946 328 Q CB -0.005 28.728 28.738 -0.009 0.000 1.027 328 Q HN 0.270 nan 8.270 nan 0.000 0.513 329 N N -0.136 118.567 118.700 0.005 0.000 2.753 329 N HA -0.140 4.616 4.740 0.028 0.000 0.252 329 N C 0.488 176.002 175.510 0.006 0.000 1.071 329 N CA 0.662 53.715 53.050 0.005 0.000 0.690 329 N CB -1.065 37.423 38.487 0.003 0.000 0.906 329 N HN 0.495 nan 8.380 nan 0.000 0.552 330 G N -0.263 108.543 108.800 0.010 0.000 2.727 330 G HA2 0.111 4.088 3.960 0.028 0.000 0.203 330 G HA3 0.111 4.088 3.960 0.028 0.000 0.203 330 G C 1.550 176.457 174.900 0.011 0.000 1.117 330 G CA 0.194 45.300 45.100 0.011 0.000 0.817 330 G HN 0.387 nan 8.290 nan 0.000 0.553 331 I N 0.821 121.399 120.570 0.012 0.000 2.530 331 I HA -0.158 4.029 4.170 0.028 0.000 0.257 331 I C 2.721 178.842 176.117 0.007 0.000 1.179 331 I CA 0.980 62.286 61.300 0.010 0.000 1.440 331 I CB -0.060 37.946 38.000 0.010 0.000 1.087 331 I HN 0.159 nan 8.210 nan 0.000 0.440 332 R N 0.746 121.251 120.500 0.007 0.000 2.127 332 R HA -0.091 4.266 4.340 0.028 0.000 0.217 332 R C 1.919 178.222 176.300 0.006 0.000 1.074 332 R CA 0.891 56.995 56.100 0.007 0.000 0.991 332 R CB 0.177 30.481 30.300 0.007 0.000 0.895 332 R HN 0.228 nan 8.270 nan 0.000 0.450 333 E N 0.505 120.709 120.200 0.005 0.000 2.170 333 E HA -0.014 4.353 4.350 0.028 0.000 0.191 333 E C 1.801 178.403 176.600 0.004 0.000 0.981 333 E CA 0.967 57.370 56.400 0.004 0.000 0.830 333 E CB 0.009 29.711 29.700 0.004 0.000 0.775 333 E HN 0.402 nan 8.360 nan 0.000 0.470 334 A N 1.261 124.084 122.820 0.004 0.000 1.877 334 A HA -0.128 4.209 4.320 0.028 0.000 0.216 334 A C 2.459 180.043 177.584 0.001 0.000 1.186 334 A CA 1.567 53.606 52.037 0.003 0.000 0.620 334 A CB -0.884 18.119 19.000 0.005 0.000 0.822 334 A HN 0.172 nan 8.150 nan 0.000 0.443 335 V N 1.227 121.141 119.914 -0.000 0.000 2.490 335 V HA -0.177 3.959 4.120 0.028 0.000 0.250 335 V C 2.442 178.538 176.094 0.003 0.000 1.061 335 V CA 2.790 65.088 62.300 -0.002 0.000 1.064 335 V CB -0.565 31.257 31.823 -0.003 0.000 0.670 335 V HN 0.755 nan 8.190 nan 0.000 0.461 336 S N -1.199 114.504 115.700 0.005 0.000 2.607 336 S HA 0.060 4.547 4.470 0.028 0.000 0.224 336 S C 1.689 176.293 174.600 0.006 0.000 0.969 336 S CA 1.116 59.320 58.200 0.007 0.000 0.927 336 S CB 0.121 63.325 63.200 0.007 0.000 0.772 336 S HN 0.600 nan 8.310 nan 0.000 0.533 337 L N -0.070 121.156 121.223 0.005 0.000 2.388 337 L HA 0.356 4.713 4.340 0.028 0.000 0.209 337 L C 2.056 178.930 176.870 0.006 0.000 1.061 337 L CA 0.392 55.235 54.840 0.005 0.000 0.834 337 L CB -0.141 41.920 42.059 0.003 0.000 1.029 337 L HN 0.316 nan 8.230 nan 0.000 0.473 338 L N -0.134 121.092 121.223 0.004 0.000 2.083 338 L HA -0.219 4.137 4.340 0.028 0.000 0.209 338 L C 2.658 179.535 176.870 0.010 0.000 1.083 338 L CA 1.232 56.075 54.840 0.004 0.000 0.752 338 L CB -0.387 41.669 42.059 -0.004 0.000 0.899 338 L HN 0.268 nan 8.230 nan 0.000 0.433 339 R N 0.266 120.773 120.500 0.011 0.000 2.120 339 R HA -0.083 4.274 4.340 0.028 0.000 0.234 339 R C 0.413 176.724 176.300 0.018 0.000 1.123 339 R CA 0.911 57.022 56.100 0.017 0.000 0.975 339 R CB -0.066 30.244 30.300 0.017 0.000 0.866 339 R HN 0.386 nan 8.270 nan 0.000 0.446 340 R N 0.692 121.201 120.500 0.015 0.000 2.748 340 R HA 0.307 4.664 4.340 0.028 0.000 0.283 340 R C -1.046 175.263 176.300 0.015 0.000 1.507 340 R CA -0.149 55.960 56.100 0.015 0.000 1.666 340 R CB 1.170 31.477 30.300 0.013 0.000 1.237 340 R HN -0.150 nan 8.270 nan 0.000 0.633 341 T N -0.671 113.893 114.554 0.017 0.000 2.923 341 T HA 0.434 4.800 4.350 0.028 0.000 0.311 341 T C 0.531 175.244 174.700 0.021 0.000 1.183 341 T CA -0.573 61.537 62.100 0.017 0.000 1.020 341 T CB 2.069 70.946 68.868 0.015 0.000 1.165 341 T HN 0.452 nan 8.240 nan 0.000 0.482 342 G N 1.073 109.886 108.800 0.021 0.000 3.104 342 G HA2 0.101 4.077 3.960 0.028 0.000 0.237 342 G HA3 0.101 4.077 3.960 0.028 0.000 0.237 342 G C 0.396 175.311 174.900 0.025 0.000 1.035 342 G CA -0.192 44.922 45.100 0.024 0.000 0.844 342 G HN 0.583 nan 8.290 nan 0.000 0.531 343 N N 1.594 120.308 118.700 0.024 0.000 2.452 343 N HA 0.300 5.057 4.740 0.028 0.000 0.266 343 N C 1.470 176.996 175.510 0.026 0.000 1.175 343 N CA 0.425 53.490 53.050 0.025 0.000 0.945 343 N CB 1.662 40.164 38.487 0.026 0.000 1.063 343 N HN 0.024 nan 8.380 nan 0.000 0.472 344 A N 3.864 126.701 122.820 0.028 0.000 1.930 344 A HA -0.163 4.174 4.320 0.028 0.000 0.217 344 A C 1.895 179.495 177.584 0.026 0.000 1.175 344 A CA 1.482 53.537 52.037 0.029 0.000 0.627 344 A CB -0.398 18.621 19.000 0.032 0.000 0.815 344 A HN 0.777 nan 8.150 nan 0.000 0.443 345 E N 0.138 120.353 120.200 0.026 0.000 2.072 345 E HA -0.117 4.250 4.350 0.028 0.000 0.191 345 E C 1.754 178.369 176.600 0.025 0.000 0.985 345 E CA 1.057 57.472 56.400 0.026 0.000 0.801 345 E CB -0.233 29.485 29.700 0.031 0.000 0.750 345 E HN 0.472 nan 8.360 nan 0.000 0.452 346 I N 0.845 121.431 120.570 0.026 0.000 2.286 346 I HA -0.254 3.933 4.170 0.028 0.000 0.248 346 I C 2.212 178.338 176.117 0.015 0.000 1.115 346 I CA 1.453 62.765 61.300 0.020 0.000 1.392 346 I CB -0.945 37.066 38.000 0.018 0.000 1.065 346 I HN 0.330 nan 8.210 nan 0.000 0.418 347 Q N 0.380 120.189 119.800 0.015 0.000 2.119 347 Q HA -0.176 4.180 4.340 0.028 0.000 0.201 347 Q C 2.195 178.199 176.000 0.007 0.000 0.972 347 Q CA 1.198 57.007 55.803 0.010 0.000 0.847 347 Q CB 0.007 28.754 28.738 0.014 0.000 0.903 347 Q HN 0.489 nan 8.270 nan 0.000 0.433 348 K N 0.141 120.550 120.400 0.015 0.000 2.057 348 K HA -0.135 4.202 4.320 0.028 0.000 0.206 348 K C 2.188 178.799 176.600 0.020 0.000 1.050 348 K CA 0.914 57.213 56.287 0.021 0.000 0.935 348 K CB 0.070 32.586 32.500 0.026 0.000 0.715 348 K HN 0.131 nan 8.250 nan 0.000 0.439 349 Q N 0.921 120.728 119.800 0.012 0.000 2.016 349 Q HA -0.075 4.282 4.340 0.028 0.000 0.200 349 Q C 2.346 178.352 176.000 0.009 0.000 0.978 349 Q CA 1.288 57.094 55.803 0.006 0.000 0.833 349 Q CB -0.427 28.315 28.738 0.007 0.000 0.895 349 Q HN 0.306 nan 8.270 nan 0.000 0.427 350 L N 0.124 121.352 121.223 0.008 0.000 2.042 350 L HA -0.191 4.166 4.340 0.028 0.000 0.210 350 L C 2.586 179.460 176.870 0.007 0.000 1.076 350 L CA 1.588 56.432 54.840 0.006 0.000 0.749 350 L CB -0.668 41.391 42.059 0.001 0.000 0.893 350 L HN 0.254 nan 8.230 nan 0.000 0.432 351 T N -0.813 113.741 114.554 -0.001 0.000 2.821 351 T HA -0.082 4.284 4.350 0.028 0.000 0.267 351 T C 1.736 176.459 174.700 0.037 0.000 1.046 351 T CA 1.321 63.411 62.100 -0.016 0.000 1.139 351 T CB -0.216 68.622 68.868 -0.051 0.000 0.871 351 T HN 0.520 nan 8.240 nan 0.000 0.454 352 G N 0.995 109.834 108.800 0.065 0.000 2.403 352 G HA2 -0.031 3.945 3.960 0.028 0.000 0.216 352 G HA3 -0.031 3.945 3.960 0.028 0.000 0.216 352 G C 1.525 176.483 174.900 0.097 0.000 1.154 352 G CA 0.502 45.675 45.100 0.123 0.000 0.784 352 G HN 0.505 nan 8.290 nan 0.000 0.538 353 L N 0.176 121.431 121.223 0.053 0.000 1.955 353 L HA -0.056 4.301 4.340 0.028 0.000 0.213 353 L C 2.908 179.821 176.870 0.072 0.000 1.072 353 L CA 1.375 56.243 54.840 0.046 0.000 0.755 353 L CB -0.350 41.727 42.059 0.030 0.000 0.888 353 L HN 0.198 nan 8.230 nan 0.000 0.432 354 L N -1.148 120.113 121.223 0.063 0.000 2.089 354 L HA -0.320 4.037 4.340 0.028 0.000 0.213 354 L C 2.474 179.421 176.870 0.128 0.000 1.079 354 L CA 1.678 56.554 54.840 0.060 0.000 0.758 354 L CB -0.915 41.152 42.059 0.012 0.000 0.891 354 L HN 0.577 nan 8.230 nan 0.000 0.433 355 W N 1.767 123.017 121.300 -0.085 0.000 2.355 355 W HA -0.183 4.495 4.660 0.031 0.000 0.309 355 W C 2.493 178.981 176.519 -0.052 0.000 1.206 355 W CA 1.541 58.825 57.345 -0.102 0.000 1.284 355 W CB -0.732 28.638 29.460 -0.149 0.000 1.145 355 W HN 0.204 nan 8.180 nan 0.000 0.502 356 N N 0.531 119.300 118.700 0.115 0.000 2.104 356 N HA -0.200 4.557 4.740 0.028 0.000 0.190 356 N C 1.913 177.458 175.510 0.058 0.000 1.024 356 N CA 2.338 55.400 53.050 0.019 0.000 0.853 356 N CB -1.098 37.424 38.487 0.058 0.000 1.008 356 N HN 0.257 nan 8.380 nan 0.000 0.424 357 L N 0.986 122.254 121.223 0.074 0.000 2.083 357 L HA -0.136 4.220 4.340 0.028 0.000 0.209 357 L C 2.212 179.116 176.870 0.055 0.000 1.083 357 L CA 1.251 56.125 54.840 0.056 0.000 0.752 357 L CB -0.749 41.340 42.059 0.049 0.000 0.899 357 L HN 0.154 nan 8.230 nan 0.000 0.433 358 S N -0.679 115.072 115.700 0.085 0.000 2.500 358 S HA -0.144 4.343 4.470 0.028 0.000 0.239 358 S C 1.997 176.636 174.600 0.066 0.000 0.989 358 S CA 1.027 59.272 58.200 0.075 0.000 0.951 358 S CB -0.595 62.663 63.200 0.096 0.000 0.759 358 S HN 0.601 nan 8.310 nan 0.000 0.523 359 S N 0.451 116.188 115.700 0.062 0.000 2.496 359 S HA 0.052 4.538 4.470 0.028 0.000 0.224 359 S C 0.965 175.570 174.600 0.008 0.000 0.996 359 S CA 0.371 58.590 58.200 0.031 0.000 0.927 359 S CB -0.724 62.479 63.200 0.005 0.000 0.774 359 S HN 0.367 nan 8.310 nan 0.000 0.524 360 T N 2.876 117.436 114.554 0.010 0.000 2.978 360 T HA 0.125 4.492 4.350 0.028 0.000 0.278 360 T C 0.756 175.457 174.700 0.001 0.000 0.945 360 T CA 0.022 62.123 62.100 0.000 0.000 1.070 360 T CB -0.493 68.378 68.868 0.005 0.000 0.948 360 T HN 0.400 nan 8.240 nan 0.000 0.617 361 D N 3.629 124.025 120.400 -0.006 0.000 2.346 361 D HA -0.240 4.416 4.640 0.028 0.000 0.202 361 D C 1.611 177.908 176.300 -0.005 0.000 1.007 361 D CA 2.417 56.412 54.000 -0.007 0.000 0.923 361 D CB 0.394 41.186 40.800 -0.014 0.000 0.891 361 D HN 0.897 nan 8.370 nan 0.000 0.460 362 E N -0.458 119.741 120.200 -0.002 0.000 2.094 362 E HA -0.011 4.356 4.350 0.028 0.000 0.193 362 E C 1.843 178.445 176.600 0.004 0.000 0.950 362 E CA 0.382 56.782 56.400 0.000 0.000 0.842 362 E CB -0.886 28.814 29.700 0.000 0.000 0.816 362 E HN 0.308 nan 8.360 nan 0.000 0.465 363 L N 0.338 121.565 121.223 0.007 0.000 2.821 363 L HA 0.254 4.611 4.340 0.028 0.000 0.254 363 L C 1.146 178.021 176.870 0.008 0.000 1.151 363 L CA 0.517 55.362 54.840 0.009 0.000 0.937 363 L CB -0.786 41.281 42.059 0.013 0.000 1.141 363 L HN -0.043 nan 8.230 nan 0.000 0.425 364 K N 0.062 120.465 120.400 0.005 0.000 2.057 364 K HA -0.132 4.205 4.320 0.028 0.000 0.207 364 K C 1.813 178.412 176.600 -0.001 0.000 1.049 364 K CA 1.474 57.762 56.287 0.001 0.000 0.931 364 K CB -0.146 32.352 32.500 -0.002 0.000 0.714 364 K HN 0.417 nan 8.250 nan 0.000 0.440 365 E N 1.018 121.220 120.200 0.002 0.000 2.136 365 E HA -0.274 4.093 4.350 0.028 0.000 0.202 365 E C 1.916 178.519 176.600 0.005 0.000 1.019 365 E CA 1.558 57.961 56.400 0.004 0.000 0.819 365 E CB -0.102 29.602 29.700 0.007 0.000 0.739 365 E HN 0.344 nan 8.360 nan 0.000 0.458 366 E N 0.260 120.463 120.200 0.005 0.000 2.358 366 E HA -0.014 4.353 4.350 0.028 0.000 0.195 366 E C 2.079 178.679 176.600 0.001 0.000 1.010 366 E CA 0.185 56.589 56.400 0.006 0.000 0.856 366 E CB -0.009 29.696 29.700 0.008 0.000 0.795 366 E HN 0.188 nan 8.360 nan 0.000 0.504 367 L N 0.355 121.575 121.223 -0.004 0.000 2.095 367 L HA -0.028 4.329 4.340 0.028 0.000 0.204 367 L C 2.401 179.254 176.870 -0.028 0.000 1.080 367 L CA 0.989 55.819 54.840 -0.016 0.000 0.759 367 L CB -0.471 41.579 42.059 -0.016 0.000 0.914 367 L HN 0.303 nan 8.230 nan 0.000 0.439 368 I N -2.858 117.697 120.570 -0.024 0.000 2.546 368 I HA -0.079 4.108 4.170 0.028 0.000 0.255 368 I C 2.517 178.628 176.117 -0.010 0.000 1.163 368 I CA 1.183 62.465 61.300 -0.030 0.000 1.457 368 I CB -0.547 37.443 38.000 -0.018 0.000 1.092 368 I HN 0.044 nan 8.210 nan 0.000 0.434 369 A N 1.571 124.392 122.820 0.002 0.000 1.872 369 A HA -0.132 4.205 4.320 0.028 0.000 0.214 369 A C 1.636 179.230 177.584 0.017 0.000 1.187 369 A CA 2.161 54.208 52.037 0.016 0.000 0.614 369 A CB -0.606 18.403 19.000 0.016 0.000 0.826 369 A HN 0.524 nan 8.150 nan 0.000 0.442 370 D N -1.651 118.752 120.400 0.005 0.000 2.422 370 D HA 0.360 5.016 4.640 0.028 0.000 0.218 370 D C 1.941 178.235 176.300 -0.009 0.000 1.047 370 D CA 0.746 54.749 54.000 0.005 0.000 0.885 370 D CB 0.197 41.001 40.800 0.007 0.000 1.035 370 D HN 0.365 nan 8.370 nan 0.000 0.502 371 A N 0.850 123.655 122.820 -0.026 0.000 1.850 371 A HA 0.018 4.355 4.320 0.028 0.000 0.212 371 A C 1.930 179.463 177.584 -0.086 0.000 1.208 371 A CA 0.539 52.548 52.037 -0.048 0.000 0.609 371 A CB -0.857 18.114 19.000 -0.049 0.000 0.860 371 A HN 0.191 nan 8.150 nan 0.000 0.448 372 L N 1.040 122.196 121.223 -0.112 0.000 2.040 372 L HA -0.201 4.155 4.340 0.028 0.000 0.228 372 L C -0.697 176.010 176.870 -0.272 0.000 1.092 372 L CA 3.197 57.919 54.840 -0.197 0.000 0.805 372 L CB -1.945 39.998 42.059 -0.193 0.000 0.905 372 L HN 0.174 nan 8.230 nan 0.000 0.443 373 P HA -0.178 nan 4.420 nan 0.000 0.212 373 P C 2.048 179.315 177.300 -0.055 0.000 1.178 373 P CA 2.824 65.861 63.100 -0.104 0.000 0.915 373 P CB -0.386 31.373 31.700 0.098 0.000 0.788 374 V N -2.724 117.173 119.914 -0.028 0.000 2.380 374 V HA -0.252 3.884 4.120 0.028 0.000 0.251 374 V C 2.216 178.282 176.094 -0.047 0.000 1.063 374 V CA 1.875 64.166 62.300 -0.015 0.000 1.055 374 V CB -1.957 29.858 31.823 -0.013 0.000 0.657 374 V HN 0.026 nan 8.190 nan 0.000 0.455 375 L N 0.607 121.767 121.223 -0.105 0.000 2.044 375 L HA 0.024 4.381 4.340 0.028 0.000 0.205 375 L C 3.060 179.842 176.870 -0.147 0.000 1.075 375 L CA 1.530 56.285 54.840 -0.142 0.000 0.747 375 L CB -0.987 40.953 42.059 -0.198 0.000 0.903 375 L HN 0.390 nan 8.230 nan 0.000 0.435 376 A N 0.179 122.876 122.820 -0.206 0.000 1.933 376 A HA -0.217 4.120 4.320 0.028 0.000 0.218 376 A C 1.738 179.326 177.584 0.008 0.000 1.175 376 A CA 2.171 54.096 52.037 -0.186 0.000 0.628 376 A CB -0.484 18.209 19.000 -0.512 0.000 0.814 376 A HN 0.384 nan 8.150 nan 0.000 0.444 377 D N -0.794 119.633 120.400 0.044 0.000 2.178 377 D HA -0.012 4.645 4.640 0.028 0.000 0.217 377 D C 2.149 178.502 176.300 0.088 0.000 0.992 377 D CA 0.966 55.033 54.000 0.113 0.000 0.895 377 D CB -0.410 40.465 40.800 0.124 0.000 1.031 377 D HN 0.271 nan 8.370 nan 0.000 0.453 378 R N 0.289 120.824 120.500 0.058 0.000 2.189 378 R HA -0.009 4.348 4.340 0.028 0.000 0.223 378 R C 1.487 177.827 176.300 0.066 0.000 1.092 378 R CA 0.591 56.725 56.100 0.057 0.000 0.989 378 R CB 0.132 30.455 30.300 0.037 0.000 0.876 378 R HN 0.170 nan 8.270 nan 0.000 0.457 379 V N -0.198 119.745 119.914 0.048 0.000 3.240 379 V HA -0.012 4.125 4.120 0.028 0.000 0.218 379 V C 2.098 178.286 176.094 0.157 0.000 1.190 379 V CA 0.162 62.501 62.300 0.064 0.000 1.280 379 V CB -0.447 31.351 31.823 -0.042 0.000 1.244 379 V HN 0.027 nan 8.190 nan 0.000 0.512 380 I N 0.638 121.238 120.570 0.051 0.000 2.052 380 I HA -0.312 3.875 4.170 0.028 0.000 0.235 380 I C 2.443 178.755 176.117 0.326 0.000 1.046 380 I CA 2.344 63.732 61.300 0.146 0.000 1.308 380 I CB -0.387 37.546 38.000 -0.111 0.000 1.031 380 I HN 0.261 nan 8.210 nan 0.000 0.395 381 I N 0.823 121.527 120.570 0.224 0.000 2.091 381 I HA -0.232 3.955 4.170 0.028 0.000 0.239 381 I C -0.709 175.568 176.117 0.266 0.000 1.061 381 I CA 1.636 63.096 61.300 0.267 0.000 1.317 381 I CB -1.874 36.279 38.000 0.255 0.000 1.031 381 I HN 0.203 nan 8.210 nan 0.000 0.401 382 P HA -0.119 nan 4.420 nan 0.000 0.251 382 P C 0.849 178.266 177.300 0.195 0.000 1.251 382 P CA 1.065 64.267 63.100 0.171 0.000 0.763 382 P CB -0.226 31.557 31.700 0.138 0.000 1.067 383 F N 0.436 120.438 119.950 0.086 0.000 2.500 383 F HA 0.016 4.556 4.527 0.021 0.000 0.285 383 F C 2.123 177.876 175.800 -0.079 0.000 1.088 383 F CA 0.898 58.880 58.000 -0.028 0.000 1.432 383 F CB -0.228 38.719 39.000 -0.089 0.000 1.131 383 F HN -0.120 nan 8.300 nan 0.000 0.582 384 S N -0.316 115.430 115.700 0.077 0.000 2.446 384 S HA 0.199 4.686 4.470 0.028 0.000 0.225 384 S C 1.682 176.311 174.600 0.047 0.000 1.016 384 S CA 0.543 58.775 58.200 0.053 0.000 0.943 384 S CB -0.668 62.663 63.200 0.218 0.000 0.786 384 S HN 0.891 nan 8.310 nan 0.000 0.508 385 G N 1.306 110.155 108.800 0.082 0.000 2.256 385 G HA2 -0.248 3.729 3.960 0.028 0.000 0.272 385 G HA3 -0.248 3.729 3.960 0.028 0.000 0.272 385 G C 0.005 174.981 174.900 0.126 0.000 1.076 385 G CA 0.128 45.261 45.100 0.057 0.000 0.882 385 G HN 0.730 nan 8.290 nan 0.000 0.497 386 W N 0.515 121.823 121.300 0.014 0.000 3.096 386 W HA 0.171 4.846 4.660 0.025 0.000 0.241 386 W C 1.159 177.696 176.519 0.029 0.000 1.316 386 W CA 0.285 57.640 57.345 0.018 0.000 1.520 386 W CB -0.423 29.056 29.460 0.032 0.000 1.128 386 W HN 0.368 nan 8.180 nan 0.000 0.707 398 V N 2.952 122.958 119.914 0.152 0.000 3.301 398 V HA -0.095 4.042 4.120 0.028 0.000 0.474 398 V C -0.656 175.582 176.094 0.239 0.000 0.682 398 V CA 0.590 63.011 62.300 0.200 0.000 2.015 398 V CB -0.337 31.668 31.823 0.303 0.000 2.470 398 V HN 0.807 nan 8.190 nan 0.000 0.499 399 D N 7.099 127.579 120.400 0.133 0.000 2.350 399 D HA 0.271 4.927 4.640 0.028 0.000 0.249 399 D C -1.160 175.179 176.300 0.065 0.000 1.119 399 D CA -1.565 52.505 54.000 0.116 0.000 0.886 399 D CB 2.026 42.865 40.800 0.065 0.000 1.195 399 D HN 0.283 nan 8.370 nan 0.000 0.437 400 P HA -0.174 nan 4.420 nan 0.000 0.218 400 P C 0.825 178.102 177.300 -0.038 0.000 1.146 400 P CA 1.187 64.294 63.100 0.012 0.000 0.820 400 P CB 0.384 32.163 31.700 0.133 0.000 0.778 401 E N -0.974 119.239 120.200 0.022 0.000 2.122 401 E HA -0.080 4.287 4.350 0.028 0.000 0.190 401 E C 1.789 178.449 176.600 0.100 0.000 0.977 401 E CA 0.572 57.028 56.400 0.092 0.000 0.820 401 E CB -0.845 28.898 29.700 0.072 0.000 0.770 401 E HN -0.076 nan 8.360 nan 0.000 0.462 402 V N 0.747 120.671 119.914 0.016 0.000 2.343 402 V HA -0.216 3.920 4.120 0.028 0.000 0.247 402 V C 2.112 178.139 176.094 -0.111 0.000 1.051 402 V CA 1.916 64.199 62.300 -0.028 0.000 1.036 402 V CB -0.660 31.152 31.823 -0.019 0.000 0.654 402 V HN 0.324 nan 8.190 nan 0.000 0.451 403 F N 0.172 119.896 119.950 -0.377 0.000 2.234 403 F HA -0.169 4.371 4.527 0.022 0.000 0.299 403 F C 2.067 177.618 175.800 -0.416 0.000 1.087 403 F CA 1.351 59.013 58.000 -0.564 0.000 1.340 403 F CB -0.353 37.881 39.000 -1.276 0.000 1.031 403 F HN 0.171 nan 8.300 nan 0.000 0.500 404 F N 1.747 121.553 119.950 -0.239 0.000 2.046 404 F HA -0.249 4.293 4.527 0.026 0.000 0.297 404 F C 2.266 177.788 175.800 -0.464 0.000 1.123 404 F CA 2.116 59.969 58.000 -0.245 0.000 1.199 404 F CB -1.088 37.865 39.000 -0.078 0.000 0.972 404 F HN -0.077 nan 8.300 nan 0.000 0.474 405 N N 0.823 119.257 118.700 -0.442 0.000 2.120 405 N HA -0.160 4.597 4.740 0.028 0.000 0.188 405 N C 2.016 177.072 175.510 -0.755 0.000 1.024 405 N CA 1.527 54.233 53.050 -0.573 0.000 0.852 405 N CB -0.944 37.504 38.487 -0.064 0.000 1.003 405 N HN 0.433 nan 8.380 nan 0.000 0.424 406 A N 0.895 123.370 122.820 -0.574 0.000 1.858 406 A HA -0.165 4.172 4.320 0.028 0.000 0.216 406 A C 2.408 179.561 177.584 -0.718 0.000 1.190 406 A CA 2.560 54.263 52.037 -0.558 0.000 0.617 406 A CB -1.345 17.364 19.000 -0.486 0.000 0.827 406 A HN 0.518 nan 8.150 nan 0.000 0.443 407 T N -2.540 111.483 114.554 -0.885 0.000 2.881 407 T HA 0.021 4.388 4.350 0.028 0.000 0.270 407 T C 1.810 176.011 174.700 -0.831 0.000 1.068 407 T CA 1.567 63.178 62.100 -0.815 0.000 1.131 407 T CB -0.788 67.575 68.868 -0.842 0.000 0.871 407 T HN 0.446 nan 8.240 nan 0.000 0.479 408 G N 0.131 108.143 108.800 -1.314 0.000 2.402 408 G HA2 -0.209 3.768 3.960 0.028 0.000 0.216 408 G HA3 -0.209 3.768 3.960 0.028 0.000 0.216 408 G C 1.937 176.014 174.900 -1.372 0.000 1.162 408 G CA 0.743 44.690 45.100 -1.921 0.000 0.777 408 G HN 0.616 nan 8.290 nan 0.000 0.539 409 C N 0.516 119.141 119.300 -1.125 0.000 2.413 409 C HA 0.043 4.519 4.460 0.028 0.000 0.277 409 C C 2.902 177.705 174.990 -0.312 0.000 1.228 409 C CA 1.013 59.747 59.018 -0.474 0.000 1.731 409 C CB -1.125 26.416 27.740 -0.332 0.000 2.042 409 C HN 0.398 nan 8.230 nan 0.000 0.468 410 L N 0.549 121.556 121.223 -0.360 0.000 2.265 410 L HA -0.104 4.253 4.340 0.028 0.000 0.215 410 L C 2.860 179.608 176.870 -0.203 0.000 1.117 410 L CA 1.542 56.228 54.840 -0.257 0.000 0.782 410 L CB -0.839 41.052 42.059 -0.280 0.000 0.914 410 L HN 0.474 nan 8.230 nan 0.000 0.441 411 R N 0.572 120.926 120.500 -0.244 0.000 2.148 411 R HA -0.135 4.222 4.340 0.028 0.000 0.227 411 R C 1.707 177.962 176.300 -0.075 0.000 1.103 411 R CA 1.505 57.513 56.100 -0.152 0.000 0.983 411 R CB -0.048 30.155 30.300 -0.161 0.000 0.874 411 R HN 0.480 nan 8.270 nan 0.000 0.451 412 N N -0.529 118.138 118.700 -0.054 0.000 2.368 412 N HA 0.025 4.782 4.740 0.028 0.000 0.176 412 N C 1.555 177.048 175.510 -0.028 0.000 1.021 412 N CA 0.402 53.450 53.050 -0.003 0.000 0.888 412 N CB 0.201 38.727 38.487 0.065 0.000 0.995 412 N HN 0.117 nan 8.380 nan 0.000 0.437 413 L N 0.628 121.820 121.223 -0.052 0.000 2.056 413 L HA -0.080 4.277 4.340 0.028 0.000 0.207 413 L C 2.260 179.102 176.870 -0.046 0.000 1.078 413 L CA 0.879 55.690 54.840 -0.050 0.000 0.749 413 L CB -0.681 41.336 42.059 -0.070 0.000 0.901 413 L HN 0.250 nan 8.230 nan 0.000 0.433 414 S N -1.716 113.948 115.700 -0.059 0.000 2.584 414 S HA -0.141 4.346 4.470 0.028 0.000 0.240 414 S C 1.901 176.474 174.600 -0.046 0.000 0.975 414 S CA 1.140 59.313 58.200 -0.045 0.000 0.949 414 S CB -0.216 62.954 63.200 -0.051 0.000 0.761 414 S HN 0.321 nan 8.310 nan 0.000 0.536 415 S N 0.486 116.155 115.700 -0.051 0.000 2.478 415 S HA 0.539 5.026 4.470 0.028 0.000 0.222 415 S C 0.813 175.383 174.600 -0.050 0.000 1.008 415 S CA 0.208 58.369 58.200 -0.066 0.000 0.928 415 S CB -0.314 62.850 63.200 -0.061 0.000 0.781 415 S HN 0.818 nan 8.310 nan 0.000 0.518 416 A N 0.833 123.639 122.820 -0.024 0.000 2.282 416 A HA 0.500 4.836 4.320 0.028 0.000 0.319 416 A C 0.496 178.089 177.584 0.015 0.000 1.121 416 A CA -0.431 51.601 52.037 -0.008 0.000 0.836 416 A CB 0.317 19.314 19.000 -0.005 0.000 1.146 416 A HN 0.268 nan 8.150 nan 0.000 0.494 417 D N 1.041 121.459 120.400 0.030 0.000 2.158 417 D HA -0.157 4.499 4.640 0.028 0.000 0.197 417 D C 2.044 178.368 176.300 0.040 0.000 0.995 417 D CA 2.308 56.339 54.000 0.051 0.000 0.846 417 D CB -0.155 40.675 40.800 0.050 0.000 0.941 417 D HN 0.613 nan 8.370 nan 0.000 0.456 418 A N 0.486 123.323 122.820 0.028 0.000 1.840 418 A HA 0.084 4.420 4.320 0.028 0.000 0.214 418 A C 2.441 180.040 177.584 0.025 0.000 1.198 418 A CA 1.917 53.969 52.037 0.026 0.000 0.608 418 A CB -1.271 17.741 19.000 0.020 0.000 0.839 418 A HN 0.282 nan 8.150 nan 0.000 0.443 419 G N -0.150 108.659 108.800 0.014 0.000 2.513 419 G HA2 -0.363 3.614 3.960 0.028 0.000 0.219 419 G HA3 -0.363 3.614 3.960 0.028 0.000 0.219 419 G C 1.739 176.648 174.900 0.015 0.000 1.160 419 G CA 1.507 46.610 45.100 0.004 0.000 0.767 419 G HN 0.655 nan 8.290 nan 0.000 0.571 420 R N 0.285 120.800 120.500 0.025 0.000 2.083 420 R HA -0.115 4.242 4.340 0.028 0.000 0.237 420 R C 2.493 178.825 176.300 0.053 0.000 1.137 420 R CA 1.933 58.058 56.100 0.042 0.000 0.951 420 R CB -0.373 29.967 30.300 0.066 0.000 0.851 420 R HN 0.453 nan 8.270 nan 0.000 0.434 421 Q N -0.771 119.059 119.800 0.050 0.000 2.472 421 Q HA -0.014 4.343 4.340 0.028 0.000 0.208 421 Q C 1.197 177.234 176.000 0.062 0.000 0.958 421 Q CA 1.266 57.101 55.803 0.053 0.000 0.932 421 Q CB 0.603 29.367 28.738 0.043 0.000 1.007 421 Q HN 0.412 nan 8.270 nan 0.000 0.508 422 T N 0.259 114.851 114.554 0.062 0.000 3.010 422 T HA 0.097 4.464 4.350 0.028 0.000 0.252 422 T C 1.783 176.556 174.700 0.123 0.000 1.047 422 T CA 0.409 62.560 62.100 0.086 0.000 1.140 422 T CB 0.115 69.025 68.868 0.070 0.000 0.885 422 T HN 0.183 nan 8.240 nan 0.000 0.464 423 M N 0.640 120.291 119.600 0.086 0.000 2.236 423 M HA 0.100 4.597 4.480 0.028 0.000 0.266 423 M C 2.350 178.725 176.300 0.125 0.000 1.070 423 M CA 1.123 56.480 55.300 0.095 0.000 1.137 423 M CB -0.298 32.315 32.600 0.022 0.000 1.378 423 M HN -0.002 nan 8.290 nan 0.000 0.426 424 R N 0.544 121.106 120.500 0.104 0.000 2.249 424 R HA -0.117 4.240 4.340 0.028 0.000 0.230 424 R C 0.802 177.176 176.300 0.124 0.000 1.121 424 R CA 1.134 57.302 56.100 0.114 0.000 0.997 424 R CB -0.479 29.879 30.300 0.097 0.000 0.867 424 R HN 0.579 nan 8.270 nan 0.000 0.465 425 N N -1.471 117.306 118.700 0.128 0.000 2.227 425 N HA -0.029 4.727 4.740 0.028 0.000 0.196 425 N C -0.524 175.059 175.510 0.121 0.000 1.142 425 N CA -0.279 52.838 53.050 0.112 0.000 0.887 425 N CB 0.456 38.993 38.487 0.084 0.000 1.022 425 N HN 0.054 nan 8.380 nan 0.000 0.500 426 Y N 2.781 123.112 120.300 0.051 0.000 2.674 426 Y HA 0.092 4.653 4.550 0.017 0.000 0.354 426 Y C 0.016 175.957 175.900 0.070 0.000 1.089 426 Y CA -0.513 57.617 58.100 0.051 0.000 1.444 426 Y CB -0.052 38.428 38.460 0.034 0.000 1.187 426 Y HN -0.099 nan 8.280 nan 0.000 0.523 427 S N 4.874 120.529 115.700 -0.075 0.000 2.885 427 S HA 0.121 4.607 4.470 0.028 0.000 0.334 427 S C 1.182 175.893 174.600 0.185 0.000 1.224 427 S CA 1.190 59.417 58.200 0.045 0.000 1.080 427 S CB -0.358 62.829 63.200 -0.021 0.000 0.801 427 S HN 1.235 nan 8.310 nan 0.000 0.510 428 G N 1.996 110.940 108.800 0.241 0.000 2.195 428 G HA2 -0.263 3.713 3.960 0.028 0.000 0.246 428 G HA3 -0.263 3.713 3.960 0.028 0.000 0.246 428 G C 0.553 175.520 174.900 0.111 0.000 0.984 428 G CA 0.299 45.565 45.100 0.277 0.000 0.633 428 G HN 0.628 nan 8.290 nan 0.000 0.525 429 L N 1.165 122.485 121.223 0.162 0.000 1.973 429 L HA 0.299 4.656 4.340 0.028 0.000 0.208 429 L C 2.792 179.632 176.870 -0.051 0.000 1.073 429 L CA 2.424 57.310 54.840 0.077 0.000 0.746 429 L CB -0.684 41.437 42.059 0.103 0.000 0.891 429 L HN 0.382 nan 8.230 nan 0.000 0.433 430 I N -0.153 120.398 120.570 -0.033 0.000 2.335 430 I HA -0.291 3.896 4.170 0.028 0.000 0.251 430 I C 2.094 178.011 176.117 -0.333 0.000 1.129 430 I CA 1.348 62.597 61.300 -0.084 0.000 1.402 430 I CB -0.777 37.247 38.000 0.041 0.000 1.069 430 I HN 0.407 nan 8.210 nan 0.000 0.424 431 D N 0.960 121.084 120.400 -0.460 0.000 2.116 431 D HA -0.149 4.508 4.640 0.028 0.000 0.193 431 D C 2.309 177.904 176.300 -1.174 0.000 0.998 431 D CA 1.854 55.186 54.000 -1.114 0.000 0.836 431 D CB 0.029 39.987 40.800 -1.403 0.000 0.951 431 D HN 0.336 nan 8.370 nan 0.000 0.449 432 S N 0.876 116.174 115.700 -0.671 0.000 2.345 432 S HA -0.047 4.440 4.470 0.028 0.000 0.219 432 S C 2.346 176.898 174.600 -0.080 0.000 1.031 432 S CA 0.308 58.367 58.200 -0.235 0.000 0.984 432 S CB -0.419 62.813 63.200 0.052 0.000 0.874 432 S HN 0.207 nan 8.310 nan 0.000 0.451 433 L N 0.573 121.769 121.223 -0.046 0.000 2.089 433 L HA -0.210 4.146 4.340 0.028 0.000 0.213 433 L C 2.583 179.466 176.870 0.022 0.000 1.079 433 L CA 1.221 56.099 54.840 0.065 0.000 0.758 433 L CB -0.470 41.594 42.059 0.008 0.000 0.891 433 L HN 0.311 nan 8.230 nan 0.000 0.433 434 M N -0.503 118.968 119.600 -0.215 0.000 2.132 434 M HA -0.116 4.381 4.480 0.028 0.000 0.263 434 M C 2.252 178.366 176.300 -0.309 0.000 1.065 434 M CA 1.983 57.071 55.300 -0.353 0.000 1.122 434 M CB -0.457 31.640 32.600 -0.838 0.000 1.365 434 M HN 0.219 nan 8.290 nan 0.000 0.411 435 A N -0.892 121.755 122.820 -0.288 0.000 1.835 435 A HA -0.232 4.104 4.320 0.028 0.000 0.215 435 A C 2.112 179.679 177.584 -0.030 0.000 1.199 435 A CA 1.953 53.908 52.037 -0.136 0.000 0.615 435 A CB -1.642 17.361 19.000 0.006 0.000 0.838 435 A HN 0.629 nan 8.150 nan 0.000 0.444 436 Y N 1.047 121.322 120.300 -0.042 0.000 2.029 436 Y HA -0.327 4.240 4.550 0.029 0.000 0.269 436 Y C 2.340 178.243 175.900 0.006 0.000 1.201 436 Y CA 2.426 60.522 58.100 -0.006 0.000 1.115 436 Y CB -0.806 37.710 38.460 0.093 0.000 0.945 436 Y HN 0.064 nan 8.280 nan 0.000 0.497 437 V N 0.874 120.734 119.914 -0.090 0.000 2.255 437 V HA -0.390 3.746 4.120 0.028 0.000 0.247 437 V C 2.363 178.352 176.094 -0.174 0.000 1.051 437 V CA 2.423 64.623 62.300 -0.167 0.000 1.018 437 V CB -1.009 30.835 31.823 0.035 0.000 0.641 437 V HN 0.513 nan 8.190 nan 0.000 0.445 438 Q N -0.043 119.685 119.800 -0.120 0.000 2.061 438 Q HA -0.281 4.075 4.340 0.028 0.000 0.204 438 Q C 2.216 178.146 176.000 -0.117 0.000 0.984 438 Q CA 2.099 57.840 55.803 -0.104 0.000 0.846 438 Q CB -0.414 28.257 28.738 -0.111 0.000 0.902 438 Q HN 0.674 nan 8.270 nan 0.000 0.421 439 N N 0.156 118.774 118.700 -0.137 0.000 2.018 439 N HA -0.184 4.572 4.740 0.028 0.000 0.196 439 N C 1.802 177.209 175.510 -0.172 0.000 1.043 439 N CA 1.756 54.727 53.050 -0.133 0.000 0.856 439 N CB -0.315 38.095 38.487 -0.129 0.000 1.042 439 N HN 0.216 nan 8.380 nan 0.000 0.423 440 C N -0.751 118.371 119.300 -0.296 0.000 2.403 440 C HA -0.071 4.406 4.460 0.028 0.000 0.277 440 C C 2.690 177.587 174.990 -0.154 0.000 1.248 440 C CA 0.474 59.326 59.018 -0.276 0.000 1.762 440 C CB -1.023 26.438 27.740 -0.464 0.000 2.014 440 C HN 0.295 nan 8.230 nan 0.000 0.486 441 V N 0.941 120.777 119.914 -0.130 0.000 2.490 441 V HA -0.197 3.939 4.120 0.028 0.000 0.250 441 V C 2.578 178.640 176.094 -0.054 0.000 1.061 441 V CA 2.151 64.409 62.300 -0.070 0.000 1.064 441 V CB -1.016 30.780 31.823 -0.044 0.000 0.670 441 V HN 0.631 nan 8.190 nan 0.000 0.461 442 A N -0.112 122.672 122.820 -0.060 0.000 1.898 442 A HA 0.065 4.401 4.320 0.028 0.000 0.214 442 A C 2.354 179.913 177.584 -0.042 0.000 1.183 442 A CA 1.429 53.440 52.037 -0.043 0.000 0.622 442 A CB -0.645 18.330 19.000 -0.041 0.000 0.824 442 A HN 0.542 nan 8.150 nan 0.000 0.444 443 A N -0.819 121.967 122.820 -0.057 0.000 2.178 443 A HA 0.197 4.533 4.320 0.028 0.000 0.218 443 A C 1.217 178.778 177.584 -0.039 0.000 1.157 443 A CA 1.297 53.304 52.037 -0.049 0.000 0.689 443 A CB -0.806 18.157 19.000 -0.062 0.000 0.787 443 A HN 1.216 nan 8.150 nan 0.000 0.465 444 S N -1.337 114.339 115.700 -0.040 0.000 3.812 444 S HA -0.116 4.371 4.470 0.028 0.000 0.341 444 S C 0.098 174.682 174.600 -0.027 0.000 1.057 444 S CA 0.809 58.992 58.200 -0.027 0.000 1.015 444 S CB -1.427 61.762 63.200 -0.018 0.000 0.893 444 S HN 0.754 nan 8.310 nan 0.000 0.476 445 R N -0.600 119.876 120.500 -0.041 0.000 2.903 445 R HA 0.311 4.668 4.340 0.028 0.000 0.363 445 R C 0.970 177.247 176.300 -0.038 0.000 1.161 445 R CA -0.203 55.876 56.100 -0.034 0.000 1.109 445 R CB -0.549 29.727 30.300 -0.041 0.000 1.399 445 R HN 0.522 nan 8.270 nan 0.000 0.587 446 C N 0.449 119.733 119.300 -0.026 0.000 2.403 446 C HA -0.112 4.365 4.460 0.028 0.000 0.282 446 C C 1.064 176.057 174.990 0.005 0.000 1.297 446 C CA 0.993 60.001 59.018 -0.017 0.000 1.785 446 C CB -0.347 27.392 27.740 -0.003 0.000 1.963 446 C HN 0.486 nan 8.230 nan 0.000 0.507 447 D N 0.162 120.571 120.400 0.016 0.000 2.894 447 D HA 0.158 4.815 4.640 0.028 0.000 0.273 447 D C -0.060 176.271 176.300 0.053 0.000 1.328 447 D CA 0.096 54.120 54.000 0.040 0.000 0.845 447 D CB -0.133 40.688 40.800 0.035 0.000 1.072 447 D HN 0.524 nan 8.370 nan 0.000 0.484 448 D N 0.358 120.791 120.400 0.055 0.000 2.349 448 D HA -0.075 4.582 4.640 0.028 0.000 0.239 448 D C 1.626 178.020 176.300 0.157 0.000 1.315 448 D CA -0.065 53.990 54.000 0.091 0.000 0.937 448 D CB 1.203 42.051 40.800 0.079 0.000 1.133 448 D HN -0.267 nan 8.370 nan 0.000 0.489 449 K N -0.455 120.044 120.400 0.164 0.000 2.020 449 K HA -0.072 4.264 4.320 0.028 0.000 0.212 449 K C 1.247 178.011 176.600 0.273 0.000 1.050 449 K CA 1.822 58.170 56.287 0.101 0.000 0.929 449 K CB -0.185 32.307 32.500 -0.013 0.000 0.714 449 K HN 0.266 nan 8.250 nan 0.000 0.443 450 S N -0.383 115.584 115.700 0.446 0.000 2.602 450 S HA 0.132 4.618 4.470 0.028 0.000 0.240 450 S C 1.281 176.185 174.600 0.507 0.000 0.992 450 S CA -0.186 58.292 58.200 0.464 0.000 0.971 450 S CB 0.567 63.991 63.200 0.373 0.000 0.855 450 S HN 0.040 nan 8.310 nan 0.000 0.481 451 V N 2.205 122.434 119.914 0.525 0.000 2.295 451 V HA -0.212 3.924 4.120 0.028 0.000 0.246 451 V C 2.595 178.822 176.094 0.222 0.000 1.049 451 V CA 2.014 64.537 62.300 0.371 0.000 1.024 451 V CB -0.399 31.518 31.823 0.157 0.000 0.648 451 V HN 0.576 nan 8.190 nan 0.000 0.447 452 E N 0.235 120.546 120.200 0.186 0.000 2.038 452 E HA -0.273 4.094 4.350 0.028 0.000 0.195 452 E C 2.124 178.783 176.600 0.097 0.000 1.000 452 E CA 1.693 58.169 56.400 0.128 0.000 0.803 452 E CB -0.088 29.697 29.700 0.142 0.000 0.750 452 E HN 0.600 nan 8.360 nan 0.000 0.448 453 N N 0.618 119.372 118.700 0.090 0.000 2.018 453 N HA -0.187 4.570 4.740 0.028 0.000 0.196 453 N C 2.045 177.538 175.510 -0.028 0.000 1.043 453 N CA 1.694 54.726 53.050 -0.030 0.000 0.856 453 N CB -1.057 37.319 38.487 -0.185 0.000 1.042 453 N HN 0.298 nan 8.380 nan 0.000 0.423 454 C N 0.784 120.103 119.300 0.032 0.000 2.398 454 C HA -0.062 4.415 4.460 0.028 0.000 0.276 454 C C 2.735 177.756 174.990 0.052 0.000 1.222 454 C CA 0.548 59.602 59.018 0.060 0.000 1.746 454 C CB -0.879 27.004 27.740 0.238 0.000 2.039 454 C HN 0.443 nan 8.230 nan 0.000 0.470 455 M N -0.122 119.515 119.600 0.061 0.000 2.279 455 M HA -0.123 4.373 4.480 0.028 0.000 0.264 455 M C 2.043 178.336 176.300 -0.013 0.000 1.062 455 M CA 1.341 56.635 55.300 -0.010 0.000 1.099 455 M CB -1.382 31.204 32.600 -0.024 0.000 1.394 455 M HN 0.535 nan 8.290 nan 0.000 0.426 456 C N -1.148 118.165 119.300 0.022 0.000 2.486 456 C HA -0.030 4.446 4.460 0.028 0.000 0.279 456 C C 2.809 177.815 174.990 0.027 0.000 1.302 456 C CA 0.245 59.292 59.018 0.048 0.000 1.720 456 C CB -0.710 27.047 27.740 0.029 0.000 2.030 456 C HN 0.313 nan 8.230 nan 0.000 0.490 457 V N 1.370 121.277 119.914 -0.012 0.000 2.332 457 V HA -0.232 3.904 4.120 0.028 0.000 0.248 457 V C 2.300 178.407 176.094 0.021 0.000 1.055 457 V CA 1.860 64.145 62.300 -0.025 0.000 1.038 457 V CB -0.612 31.175 31.823 -0.060 0.000 0.651 457 V HN 0.557 nan 8.190 nan 0.000 0.450 458 L N -0.812 120.434 121.223 0.038 0.000 2.109 458 L HA -0.149 4.207 4.340 0.028 0.000 0.207 458 L C 2.638 179.573 176.870 0.108 0.000 1.086 458 L CA 1.546 56.432 54.840 0.076 0.000 0.760 458 L CB -0.850 41.250 42.059 0.069 0.000 0.910 458 L HN 0.428 nan 8.230 nan 0.000 0.437 459 H N 0.944 119.977 119.070 -0.062 0.000 2.321 459 H HA -0.144 4.428 4.556 0.027 0.000 0.300 459 H C 2.039 177.376 175.328 0.015 0.000 1.087 459 H CA 1.772 57.790 56.048 -0.050 0.000 1.319 459 H CB -0.059 29.660 29.762 -0.072 0.000 1.379 459 H HN 0.201 nan 8.280 nan 0.000 0.501 460 N N 0.368 119.073 118.700 0.009 0.000 2.142 460 N HA -0.081 4.676 4.740 0.028 0.000 0.186 460 N C 2.036 177.584 175.510 0.063 0.000 1.023 460 N CA 0.944 53.954 53.050 -0.066 0.000 0.852 460 N CB -0.284 38.148 38.487 -0.091 0.000 0.998 460 N HN 0.384 nan 8.380 nan 0.000 0.424 461 L N 0.276 121.551 121.223 0.086 0.000 2.622 461 L HA 0.055 4.412 4.340 0.028 0.000 0.233 461 L C 0.911 177.868 176.870 0.145 0.000 1.156 461 L CA 0.468 55.373 54.840 0.109 0.000 0.866 461 L CB -0.082 42.038 42.059 0.102 0.000 0.980 461 L HN 0.013 nan 8.230 nan 0.000 0.448 462 S N -1.759 114.049 115.700 0.181 0.000 2.557 462 S HA 0.061 4.548 4.470 0.028 0.000 0.223 462 S C 0.245 174.961 174.600 0.193 0.000 0.969 462 S CA -0.427 57.889 58.200 0.193 0.000 0.927 462 S CB -0.150 63.190 63.200 0.234 0.000 0.806 462 S HN 0.298 nan 8.310 nan 0.000 0.489 463 Y N 3.237 123.567 120.300 0.050 0.000 2.359 463 Y HA 0.221 4.787 4.550 0.027 0.000 0.334 463 Y C 0.632 176.541 175.900 0.016 0.000 1.058 463 Y CA -0.487 57.627 58.100 0.023 0.000 1.244 463 Y CB 0.215 38.662 38.460 -0.022 0.000 1.187 463 Y HN 0.071 nan 8.280 nan 0.000 0.510 464 R N 4.814 124.945 120.500 -0.614 0.000 3.251 464 R HA -0.263 4.093 4.340 0.028 0.000 0.249 464 R C 0.493 176.656 176.300 -0.228 0.000 0.949 464 R CA 0.654 56.453 56.100 -0.501 0.000 0.645 464 R CB -1.646 28.233 30.300 -0.702 0.000 1.065 464 R HN 0.818 nan 8.270 nan 0.000 0.452 465 L N 0.536 121.678 121.223 -0.136 0.000 2.044 465 L HA -0.073 4.284 4.340 0.028 0.000 0.205 465 L C 1.965 178.758 176.870 -0.128 0.000 1.075 465 L CA 2.378 57.160 54.840 -0.097 0.000 0.747 465 L CB -0.224 41.802 42.059 -0.055 0.000 0.903 465 L HN 0.194 nan 8.230 nan 0.000 0.435 466 D N -0.823 119.498 120.400 -0.131 0.000 2.350 466 D HA -0.102 4.555 4.640 0.028 0.000 0.216 466 D C 1.871 178.113 176.300 -0.097 0.000 0.968 466 D CA 0.999 54.924 54.000 -0.126 0.000 0.894 466 D CB 0.226 40.957 40.800 -0.114 0.000 0.909 466 D HN 0.438 nan 8.370 nan 0.000 0.520 467 A N -0.559 122.201 122.820 -0.101 0.000 2.095 467 A HA 0.113 4.450 4.320 0.028 0.000 0.212 467 A C 1.882 179.429 177.584 -0.062 0.000 1.162 467 A CA 0.539 52.529 52.037 -0.079 0.000 0.753 467 A CB 0.107 19.044 19.000 -0.105 0.000 0.840 467 A HN 0.206 nan 8.150 nan 0.000 0.468 468 E N -0.564 119.593 120.200 -0.071 0.000 2.290 468 E HA 0.149 4.516 4.350 0.028 0.000 0.195 468 E C -0.237 176.340 176.600 -0.039 0.000 0.938 468 E CA 0.189 56.563 56.400 -0.044 0.000 1.018 468 E CB 0.255 29.932 29.700 -0.038 0.000 1.042 468 E HN 0.278 nan 8.360 nan 0.000 0.483 469 V N 3.192 123.069 119.914 -0.062 0.000 2.555 469 V HA 0.196 4.333 4.120 0.028 0.000 0.286 469 V C -2.381 173.651 176.094 -0.103 0.000 1.044 469 V CA -1.653 60.605 62.300 -0.069 0.000 1.026 469 V CB 0.203 31.971 31.823 -0.091 0.000 0.981 469 V HN 0.033 nan 8.190 nan 0.000 0.480 470 P HA 0.539 nan 4.420 nan 0.000 0.278 470 P C -0.193 177.057 177.300 -0.082 0.000 1.238 470 P CA 0.069 63.138 63.100 -0.052 0.000 0.794 470 P CB 1.023 32.724 31.700 0.001 0.000 0.955 471 T N 0.883 115.389 114.554 -0.079 0.000 2.645 471 T HA 0.268 4.635 4.350 0.028 0.000 0.300 471 T C 0.939 175.597 174.700 -0.070 0.000 1.210 471 T CA -0.731 61.339 62.100 -0.052 0.000 1.034 471 T CB 1.021 69.851 68.868 -0.064 0.000 1.537 471 T HN 0.065 nan 8.240 nan 0.000 0.492 472 R N -0.454 119.973 120.500 -0.123 0.000 2.092 472 R HA 0.078 4.434 4.340 0.028 0.000 0.231 472 R C 1.899 178.004 176.300 -0.324 0.000 1.119 472 R CA 1.410 57.361 56.100 -0.249 0.000 0.970 472 R CB -0.918 29.168 30.300 -0.357 0.000 0.864 472 R HN 0.540 nan 8.270 nan 0.000 0.440 473 Y N 0.725 120.968 120.300 -0.094 0.000 2.114 473 Y HA -0.174 4.392 4.550 0.027 0.000 0.282 473 Y C 2.405 178.191 175.900 -0.190 0.000 1.165 473 Y CA 1.351 59.380 58.100 -0.119 0.000 1.148 473 Y CB -0.277 38.118 38.460 -0.107 0.000 0.972 473 Y HN -0.042 nan 8.280 nan 0.000 0.504 474 R N 0.238 120.671 120.500 -0.111 0.000 2.148 474 R HA -0.171 4.185 4.340 0.028 0.000 0.227 474 R C 2.059 177.973 176.300 -0.644 0.000 1.103 474 R CA 1.364 57.256 56.100 -0.346 0.000 0.983 474 R CB -0.094 30.030 30.300 -0.294 0.000 0.874 474 R HN 0.552 nan 8.270 nan 0.000 0.451 475 Q N -0.024 119.554 119.800 -0.369 0.000 1.994 475 Q HA -0.090 4.266 4.340 0.028 0.000 0.198 475 Q C 1.969 177.851 176.000 -0.197 0.000 0.976 475 Q CA 0.684 56.331 55.803 -0.259 0.000 0.828 475 Q CB -0.065 28.612 28.738 -0.102 0.000 0.894 475 Q HN 0.242 nan 8.270 nan 0.000 0.432 476 L N 1.309 122.434 121.223 -0.164 0.000 2.450 476 L HA -0.196 4.160 4.340 0.028 0.000 0.225 476 L C 1.928 178.746 176.870 -0.086 0.000 1.145 476 L CA 1.493 56.269 54.840 -0.106 0.000 0.801 476 L CB -0.482 41.505 42.059 -0.119 0.000 0.924 476 L HN 0.316 nan 8.230 nan 0.000 0.447 477 E N -1.310 118.788 120.200 -0.169 0.000 2.216 477 E HA -0.128 4.239 4.350 0.028 0.000 0.192 477 E C 1.907 178.487 176.600 -0.035 0.000 0.973 477 E CA 0.756 57.076 56.400 -0.133 0.000 0.851 477 E CB 0.016 29.593 29.700 -0.205 0.000 0.804 477 E HN 0.361 nan 8.360 nan 0.000 0.477 478 Y N 1.296 121.598 120.300 0.005 0.000 2.206 478 Y HA 0.032 4.599 4.550 0.027 0.000 0.292 478 Y C 1.102 177.002 175.900 0.001 0.000 1.123 478 Y CA 1.200 59.301 58.100 0.002 0.000 1.142 478 Y CB -0.604 37.855 38.460 -0.002 0.000 1.006 478 Y HN 0.148 nan 8.280 nan 0.000 0.518 479 N N 0.852 119.646 118.700 0.156 0.000 3.131 479 N HA 0.515 5.272 4.740 0.028 0.000 0.312 479 N C -0.415 175.123 175.510 0.047 0.000 1.433 479 N CA 0.571 53.671 53.050 0.084 0.000 1.141 479 N CB 0.586 39.112 38.487 0.065 0.000 1.431 479 N HN 0.203 nan 8.380 nan 0.000 0.523 510 P HA 0.081 nan 4.420 nan 0.000 0.268 510 P C 0.507 177.720 177.300 -0.146 0.000 1.189 510 P CA 0.638 63.580 63.100 -0.264 0.000 0.771 510 P CB 0.476 31.796 31.700 -0.633 0.000 0.822 511 E N 1.516 121.635 120.200 -0.134 0.000 1.997 511 E HA -0.061 4.306 4.350 0.028 0.000 0.196 511 E C -0.237 176.299 176.600 -0.108 0.000 0.990 511 E CA 0.199 56.540 56.400 -0.098 0.000 0.845 511 E CB -0.026 29.623 29.700 -0.086 0.000 0.795 511 E HN 0.590 nan 8.360 nan 0.000 0.479 512 E N 0.312 120.439 120.200 -0.122 0.000 6.778 512 E HA -0.070 4.297 4.350 0.028 0.000 0.254 512 E C -1.346 175.158 176.600 -0.161 0.000 0.954 512 E CA -0.144 56.152 56.400 -0.173 0.000 1.438 512 E CB -0.177 29.368 29.700 -0.258 0.000 0.922 512 E HN 0.299 nan 8.360 nan 0.000 0.430 513 E N 2.224 122.340 120.200 -0.140 0.000 3.048 513 E HA -0.142 4.225 4.350 0.028 0.000 0.280 513 E C 0.519 177.075 176.600 -0.072 0.000 0.905 513 E CA 1.650 57.987 56.400 -0.105 0.000 0.977 513 E CB 0.663 30.279 29.700 -0.140 0.000 0.954 513 E HN 0.530 nan 8.360 nan 0.000 0.500 514 T N 2.464 116.984 114.554 -0.056 0.000 2.937 514 T HA -0.026 4.341 4.350 0.028 0.000 0.260 514 T C 0.547 175.211 174.700 -0.059 0.000 1.051 514 T CA 0.555 62.636 62.100 -0.032 0.000 1.141 514 T CB 0.193 69.046 68.868 -0.025 0.000 0.879 514 T HN 0.315 nan 8.240 nan 0.000 0.459 515 N N 2.531 121.176 118.700 -0.092 0.000 2.904 515 N HA 0.234 4.991 4.740 0.028 0.000 0.257 515 N C -2.980 172.391 175.510 -0.231 0.000 1.363 515 N CA -1.129 51.850 53.050 -0.118 0.000 0.856 515 N CB 1.290 39.760 38.487 -0.029 0.000 1.166 515 N HN 0.314 nan 8.380 nan 0.000 0.499 516 P HA 0.045 nan 4.420 nan 0.000 0.264 516 P C -0.137 176.790 177.300 -0.621 0.000 1.193 516 P CA 0.097 62.715 63.100 -0.804 0.000 0.763 516 P CB 1.132 31.901 31.700 -1.552 0.000 0.810 517 K N 2.417 122.670 120.400 -0.246 0.000 2.281 517 K HA 0.556 4.892 4.320 0.028 0.000 0.242 517 K C 1.392 178.106 176.600 0.190 0.000 0.971 517 K CA -0.050 56.302 56.287 0.108 0.000 0.834 517 K CB 0.845 33.419 32.500 0.124 0.000 1.181 517 K HN 0.520 nan 8.250 nan 0.000 0.435 518 G N 1.212 110.210 108.800 0.330 0.000 3.562 518 G HA2 -0.454 3.522 3.960 0.028 0.000 0.296 518 G HA3 -0.454 3.522 3.960 0.028 0.000 0.296 518 G C 1.253 176.342 174.900 0.314 0.000 0.884 518 G CA 1.601 46.880 45.100 0.297 0.000 0.739 518 G HN 0.681 nan 8.290 nan 0.000 1.278 519 S N 0.682 116.521 115.700 0.232 0.000 2.428 519 S HA -0.131 4.356 4.470 0.028 0.000 0.240 519 S C 2.405 177.218 174.600 0.355 0.000 1.036 519 S CA 2.028 60.377 58.200 0.249 0.000 1.009 519 S CB -0.932 62.382 63.200 0.190 0.000 0.803 519 S HN 1.204 nan 8.310 nan 0.000 0.486 520 G N -0.755 108.199 108.800 0.256 0.000 2.432 520 G HA2 -0.189 3.788 3.960 0.028 0.000 0.219 520 G HA3 -0.189 3.788 3.960 0.028 0.000 0.219 520 G C 0.974 175.735 174.900 -0.232 0.000 1.135 520 G CA 0.754 45.893 45.100 0.065 0.000 0.767 520 G HN 0.653 nan 8.290 nan 0.000 0.550 521 W N 0.857 122.132 121.300 -0.042 0.000 2.355 521 W HA 0.070 4.746 4.660 0.026 0.000 0.309 521 W C 2.486 179.014 176.519 0.015 0.000 1.206 521 W CA 0.307 57.605 57.345 -0.079 0.000 1.284 521 W CB -0.701 28.700 29.460 -0.099 0.000 1.145 521 W HN 0.050 nan 8.180 nan 0.000 0.502 522 L N -0.103 121.353 121.223 0.388 0.000 2.302 522 L HA -0.261 4.096 4.340 0.028 0.000 0.218 522 L C 1.492 178.592 176.870 0.383 0.000 1.100 522 L CA 1.620 56.690 54.840 0.383 0.000 0.774 522 L CB -1.170 41.109 42.059 0.368 0.000 0.896 522 L HN 0.357 nan 8.230 nan 0.000 0.439 523 Y N -4.567 115.814 120.300 0.135 0.000 2.706 523 Y HA 0.406 4.972 4.550 0.027 0.000 0.255 523 Y C 0.705 176.640 175.900 0.058 0.000 1.163 523 Y CA -1.045 57.099 58.100 0.074 0.000 1.174 523 Y CB -0.437 38.051 38.460 0.047 0.000 1.200 523 Y HN -0.009 nan 8.280 nan 0.000 0.544 524 H N 1.812 120.755 119.070 -0.211 0.000 2.472 524 H HA 0.207 4.780 4.556 0.029 0.000 0.335 524 H C 0.984 176.236 175.328 -0.126 0.000 1.136 524 H CA 0.359 56.261 56.048 -0.243 0.000 1.264 524 H CB 2.268 31.832 29.762 -0.330 0.000 1.486 524 H HN 0.375 nan 8.280 nan 0.000 0.517 525 S N 2.049 117.697 115.700 -0.086 0.000 2.507 525 S HA -0.136 4.351 4.470 0.028 0.000 0.235 525 S C 1.144 175.826 174.600 0.136 0.000 0.988 525 S CA 1.187 59.390 58.200 0.005 0.000 0.944 525 S CB 0.082 63.239 63.200 -0.071 0.000 0.762 525 S HN 0.595 nan 8.310 nan 0.000 0.526 526 D N 2.229 122.892 120.400 0.438 0.000 2.117 526 D HA 0.151 4.807 4.640 0.028 0.000 0.198 526 D C 2.177 178.499 176.300 0.038 0.000 0.982 526 D CA 1.355 55.474 54.000 0.199 0.000 0.828 526 D CB -0.385 40.464 40.800 0.082 0.000 0.967 526 D HN 0.517 nan 8.370 nan 0.000 0.464 527 A N 0.015 122.822 122.820 -0.020 0.000 1.898 527 A HA -0.037 4.300 4.320 0.028 0.000 0.214 527 A C 2.229 179.330 177.584 -0.806 0.000 1.183 527 A CA 0.563 52.368 52.037 -0.388 0.000 0.622 527 A CB -0.623 18.183 19.000 -0.323 0.000 0.824 527 A HN 0.195 nan 8.150 nan 0.000 0.444 528 I N -0.581 119.718 120.570 -0.452 0.000 2.151 528 I HA -0.314 3.872 4.170 0.028 0.000 0.243 528 I C 2.753 178.778 176.117 -0.154 0.000 1.080 528 I CA 1.894 63.021 61.300 -0.289 0.000 1.339 528 I CB -0.303 37.645 38.000 -0.086 0.000 1.039 528 I HN 0.405 nan 8.210 nan 0.000 0.409 529 R N 0.525 120.965 120.500 -0.100 0.000 2.073 529 R HA -0.167 4.189 4.340 0.028 0.000 0.234 529 R C 2.255 178.545 176.300 -0.017 0.000 1.134 529 R CA 2.184 58.265 56.100 -0.030 0.000 0.952 529 R CB -0.388 29.907 30.300 -0.007 0.000 0.850 529 R HN 0.254 nan 8.270 nan 0.000 0.433 530 T N 0.462 114.980 114.554 -0.060 0.000 2.759 530 T HA -0.160 4.206 4.350 0.028 0.000 0.269 530 T C 1.572 176.360 174.700 0.146 0.000 1.042 530 T CA 1.639 63.743 62.100 0.006 0.000 1.140 530 T CB -0.376 68.477 68.868 -0.024 0.000 0.864 530 T HN 0.406 nan 8.240 nan 0.000 0.455 531 Y N 0.879 121.190 120.300 0.019 0.000 2.109 531 Y HA -0.026 4.540 4.550 0.027 0.000 0.285 531 Y C 2.474 178.377 175.900 0.006 0.000 1.131 531 Y CA 0.339 58.446 58.100 0.011 0.000 1.121 531 Y CB -0.379 38.090 38.460 0.015 0.000 0.987 531 Y HN 0.065 nan 8.280 nan 0.000 0.495 532 L N 0.203 121.537 121.223 0.184 0.000 2.187 532 L HA -0.274 4.083 4.340 0.028 0.000 0.213 532 L C 1.792 178.703 176.870 0.070 0.000 1.100 532 L CA 1.167 56.067 54.840 0.099 0.000 0.765 532 L CB -0.506 41.590 42.059 0.063 0.000 0.904 532 L HN 0.326 nan 8.230 nan 0.000 0.437 533 N N -0.220 118.521 118.700 0.069 0.000 2.109 533 N HA -0.122 4.635 4.740 0.028 0.000 0.188 533 N C 1.862 177.398 175.510 0.044 0.000 1.034 533 N CA 0.954 54.031 53.050 0.044 0.000 0.846 533 N CB -0.091 38.416 38.487 0.033 0.000 1.010 533 N HN 0.142 nan 8.380 nan 0.000 0.425 534 L N 0.176 121.436 121.223 0.062 0.000 2.012 534 L HA -0.212 4.144 4.340 0.028 0.000 0.210 534 L C 2.410 179.301 176.870 0.035 0.000 1.073 534 L CA 1.126 55.992 54.840 0.045 0.000 0.748 534 L CB -0.383 41.709 42.059 0.055 0.000 0.891 534 L HN 0.356 nan 8.230 nan 0.000 0.431 535 M N -0.343 119.284 119.600 0.044 0.000 2.089 535 M HA -0.229 4.267 4.480 0.028 0.000 0.257 535 M C 1.937 178.252 176.300 0.025 0.000 1.071 535 M CA 2.398 57.716 55.300 0.030 0.000 1.096 535 M CB -0.473 32.150 32.600 0.038 0.000 1.330 535 M HN 0.300 nan 8.290 nan 0.000 0.403 536 G N -0.835 107.981 108.800 0.027 0.000 2.572 536 G HA2 -0.089 3.888 3.960 0.028 0.000 0.216 536 G HA3 -0.089 3.888 3.960 0.028 0.000 0.216 536 G C 1.517 176.428 174.900 0.019 0.000 1.133 536 G CA 0.345 45.458 45.100 0.022 0.000 0.791 536 G HN 0.299 nan 8.290 nan 0.000 0.538 537 K N 0.299 120.710 120.400 0.018 0.000 2.365 537 K HA 0.183 4.520 4.320 0.028 0.000 0.195 537 K C 1.317 177.926 176.600 0.015 0.000 1.079 537 K CA -0.094 56.202 56.287 0.014 0.000 0.979 537 K CB 0.084 32.590 32.500 0.010 0.000 0.929 537 K HN 0.195 nan 8.250 nan 0.000 0.523 538 S N 1.357 117.068 115.700 0.017 0.000 2.566 538 S HA 0.007 4.494 4.470 0.028 0.000 0.280 538 S C 0.919 175.531 174.600 0.021 0.000 1.343 538 S CA 0.284 58.495 58.200 0.020 0.000 1.036 538 S CB 0.501 63.714 63.200 0.022 0.000 0.866 538 S HN 0.042 nan 8.310 nan 0.000 0.526 539 K N 1.859 122.273 120.400 0.023 0.000 2.373 539 K HA 0.196 4.533 4.320 0.028 0.000 0.200 539 K C -0.316 176.301 176.600 0.028 0.000 1.054 539 K CA 0.180 56.481 56.287 0.024 0.000 1.065 539 K CB 0.383 32.896 32.500 0.022 0.000 0.886 539 K HN 0.509 nan 8.250 nan 0.000 0.546 540 K N 1.822 122.242 120.400 0.033 0.000 2.234 540 K HA 0.126 4.463 4.320 0.028 0.000 0.277 540 K C 0.036 176.656 176.600 0.034 0.000 1.038 540 K CA -0.340 55.971 56.287 0.039 0.000 0.888 540 K CB 1.460 33.992 32.500 0.052 0.000 1.091 540 K HN -0.146 nan 8.250 nan 0.000 0.467 541 D N 2.447 122.867 120.400 0.033 0.000 2.123 541 D HA -0.192 4.465 4.640 0.028 0.000 0.196 541 D C 1.804 178.122 176.300 0.029 0.000 0.992 541 D CA 1.411 55.428 54.000 0.028 0.000 0.833 541 D CB -0.025 40.793 40.800 0.030 0.000 0.954 541 D HN 0.681 nan 8.370 nan 0.000 0.455 542 A N 0.480 123.324 122.820 0.040 0.000 1.884 542 A HA -0.271 4.066 4.320 0.028 0.000 0.219 542 A C 2.438 180.044 177.584 0.037 0.000 1.197 542 A CA 2.771 54.837 52.037 0.047 0.000 0.637 542 A CB -1.180 17.860 19.000 0.065 0.000 0.827 542 A HN 0.260 nan 8.150 nan 0.000 0.450 543 T N 0.288 114.864 114.554 0.036 0.000 2.746 543 T HA -0.064 4.303 4.350 0.028 0.000 0.267 543 T C 1.816 176.510 174.700 -0.010 0.000 1.039 543 T CA 1.389 63.500 62.100 0.019 0.000 1.142 543 T CB -0.404 68.483 68.868 0.032 0.000 0.866 543 T HN 0.371 nan 8.240 nan 0.000 0.444 544 L N 0.741 121.963 121.223 -0.001 0.000 2.042 544 L HA -0.150 4.207 4.340 0.028 0.000 0.210 544 L C 2.735 179.581 176.870 -0.039 0.000 1.076 544 L CA 1.599 56.431 54.840 -0.014 0.000 0.749 544 L CB -0.555 41.505 42.059 0.002 0.000 0.893 544 L HN 0.374 nan 8.230 nan 0.000 0.432 545 E N 0.076 120.260 120.200 -0.027 0.000 2.153 545 E HA -0.217 4.150 4.350 0.028 0.000 0.194 545 E C 2.149 178.673 176.600 -0.127 0.000 0.988 545 E CA 1.037 57.413 56.400 -0.041 0.000 0.811 545 E CB 0.102 29.807 29.700 0.009 0.000 0.746 545 E HN 0.484 nan 8.360 nan 0.000 0.466 546 A N 0.344 123.088 122.820 -0.126 0.000 1.854 546 A HA -0.154 4.183 4.320 0.028 0.000 0.214 546 A C 2.484 179.828 177.584 -0.400 0.000 1.192 546 A CA 1.172 53.060 52.037 -0.248 0.000 0.611 546 A CB -0.932 18.008 19.000 -0.100 0.000 0.832 546 A HN 0.497 nan 8.150 nan 0.000 0.442 547 C N -0.688 118.451 119.300 -0.267 0.000 2.367 547 C HA -0.096 4.380 4.460 0.028 0.000 0.276 547 C C 3.322 178.190 174.990 -0.203 0.000 1.195 547 C CA 1.186 60.050 59.018 -0.256 0.000 1.756 547 C CB -1.514 26.172 27.740 -0.090 0.000 2.046 547 C HN 0.699 nan 8.230 nan 0.000 0.453 548 A N 0.747 123.479 122.820 -0.146 0.000 1.892 548 A HA -0.001 4.336 4.320 0.028 0.000 0.218 548 A C 2.392 179.870 177.584 -0.177 0.000 1.188 548 A CA 2.427 54.401 52.037 -0.105 0.000 0.631 548 A CB -1.429 17.530 19.000 -0.068 0.000 0.822 548 A HN 0.611 nan 8.150 nan 0.000 0.447 549 G N -0.469 108.110 108.800 -0.368 0.000 2.514 549 G HA2 -0.091 3.886 3.960 0.028 0.000 0.217 549 G HA3 -0.091 3.886 3.960 0.028 0.000 0.217 549 G C 1.830 176.416 174.900 -0.522 0.000 1.198 549 G CA 1.952 46.656 45.100 -0.660 0.000 0.780 549 G HN 0.943 nan 8.290 nan 0.000 0.565 550 A N 0.491 122.977 122.820 -0.557 0.000 1.908 550 A HA 0.003 4.339 4.320 0.028 0.000 0.218 550 A C 2.493 180.110 177.584 0.055 0.000 1.181 550 A CA 1.584 53.565 52.037 -0.095 0.000 0.627 550 A CB -0.453 18.437 19.000 -0.184 0.000 0.818 550 A HN 0.385 nan 8.150 nan 0.000 0.445 551 L N -0.717 120.527 121.223 0.035 0.000 2.046 551 L HA -0.270 4.087 4.340 0.028 0.000 0.208 551 L C 2.932 179.842 176.870 0.067 0.000 1.077 551 L CA 1.903 56.798 54.840 0.092 0.000 0.747 551 L CB -0.730 41.378 42.059 0.081 0.000 0.896 551 L HN 0.667 nan 8.230 nan 0.000 0.432 552 Q N 1.012 120.836 119.800 0.041 0.000 2.014 552 Q HA -0.268 4.089 4.340 0.028 0.000 0.207 552 Q C 1.853 177.914 176.000 0.101 0.000 0.993 552 Q CA 2.338 58.180 55.803 0.065 0.000 0.850 552 Q CB -0.222 28.552 28.738 0.061 0.000 0.916 552 Q HN 0.600 nan 8.270 nan 0.000 0.417 553 N N 0.092 118.882 118.700 0.151 0.000 2.069 553 N HA -0.154 4.602 4.740 0.028 0.000 0.191 553 N C 2.024 177.593 175.510 0.098 0.000 1.031 553 N CA 1.216 54.371 53.050 0.175 0.000 0.852 553 N CB -0.146 38.505 38.487 0.273 0.000 1.018 553 N HN 0.269 nan 8.380 nan 0.000 0.423 554 L N -0.137 121.145 121.223 0.099 0.000 2.265 554 L HA -0.106 4.250 4.340 0.028 0.000 0.215 554 L C 1.979 178.857 176.870 0.013 0.000 1.117 554 L CA 0.905 55.780 54.840 0.059 0.000 0.782 554 L CB -0.215 41.899 42.059 0.091 0.000 0.914 554 L HN 0.197 nan 8.230 nan 0.000 0.441 555 T N -1.630 112.947 114.554 0.038 0.000 3.215 555 T HA 0.347 4.714 4.350 0.028 0.000 0.271 555 T C 1.270 176.008 174.700 0.063 0.000 1.012 555 T CA 0.516 62.643 62.100 0.044 0.000 0.899 555 T CB 0.340 69.245 68.868 0.062 0.000 1.089 555 T HN 0.275 nan 8.240 nan 0.000 0.552 556 A N 0.826 123.670 122.820 0.040 0.000 1.935 556 A HA 0.132 4.469 4.320 0.028 0.000 0.214 556 A C 2.348 179.940 177.584 0.013 0.000 1.178 556 A CA 1.301 53.358 52.037 0.032 0.000 0.640 556 A CB -0.814 18.204 19.000 0.031 0.000 0.825 556 A HN 0.715 nan 8.150 nan 0.000 0.447 557 S N 1.263 116.958 115.700 -0.008 0.000 2.490 557 S HA -0.307 4.179 4.470 0.028 0.000 0.264 557 S C 1.058 175.662 174.600 0.007 0.000 0.992 557 S CA 1.432 59.620 58.200 -0.020 0.000 0.970 557 S CB -0.859 62.312 63.200 -0.048 0.000 0.739 557 S HN 0.657 nan 8.310 nan 0.000 0.518 558 K N -0.095 120.327 120.400 0.038 0.000 2.790 558 K HA -0.226 4.111 4.320 0.028 0.000 0.244 558 K C 0.725 177.360 176.600 0.059 0.000 0.948 558 K CA 1.233 57.549 56.287 0.048 0.000 0.719 558 K CB -2.747 29.765 32.500 0.020 0.000 1.222 558 K HN 0.671 nan 8.250 nan 0.000 0.476 559 G N 0.536 109.366 108.800 0.050 0.000 3.134 559 G HA2 0.437 4.414 3.960 0.028 0.000 0.158 559 G HA3 0.437 4.414 3.960 0.028 0.000 0.158 559 G C 0.684 175.613 174.900 0.047 0.000 1.334 559 G CA -0.178 44.942 45.100 0.034 0.000 1.001 559 G HN 0.095 nan 8.290 nan 0.000 0.600 560 L N -0.536 120.695 121.223 0.013 0.000 2.425 560 L HA 0.419 4.776 4.340 0.028 0.000 0.215 560 L C 2.525 179.334 176.870 -0.101 0.000 1.065 560 L CA 0.778 55.631 54.840 0.022 0.000 0.842 560 L CB -0.090 42.027 42.059 0.096 0.000 1.033 560 L HN 0.482 nan 8.230 nan 0.000 0.474 561 M N -1.705 117.761 119.600 -0.224 0.000 2.296 561 M HA -0.165 4.331 4.480 0.028 0.000 0.265 561 M C 2.181 178.189 176.300 -0.487 0.000 1.064 561 M CA 1.547 56.430 55.300 -0.695 0.000 1.109 561 M CB 0.000 32.304 32.600 -0.494 0.000 1.396 561 M HN 0.345 nan 8.290 nan 0.000 0.430 562 S N -0.571 114.982 115.700 -0.246 0.000 2.383 562 S HA -0.124 4.363 4.470 0.028 0.000 0.227 562 S C 1.960 176.309 174.600 -0.419 0.000 1.026 562 S CA 1.699 59.809 58.200 -0.151 0.000 0.981 562 S CB -0.190 63.059 63.200 0.081 0.000 0.818 562 S HN 0.662 nan 8.310 nan 0.000 0.472 563 S N -0.015 115.323 115.700 -0.604 0.000 2.387 563 S HA 0.042 4.529 4.470 0.028 0.000 0.226 563 S C 1.917 176.226 174.600 -0.484 0.000 1.026 563 S CA 1.489 59.103 58.200 -0.977 0.000 0.972 563 S CB -0.825 62.096 63.200 -0.464 0.000 0.814 563 S HN 0.659 nan 8.310 nan 0.000 0.477 564 G N 0.953 109.552 108.800 -0.335 0.000 2.404 564 G HA2 -0.137 3.840 3.960 0.028 0.000 0.215 564 G HA3 -0.137 3.840 3.960 0.028 0.000 0.215 564 G C 1.380 176.156 174.900 -0.207 0.000 1.174 564 G CA 0.977 45.960 45.100 -0.195 0.000 0.780 564 G HN 0.436 nan 8.290 nan 0.000 0.537 565 M N 1.409 120.842 119.600 -0.278 0.000 2.108 565 M HA -0.024 4.473 4.480 0.028 0.000 0.261 565 M C 2.821 179.051 176.300 -0.116 0.000 1.066 565 M CA 1.291 56.492 55.300 -0.164 0.000 1.107 565 M CB -0.458 32.054 32.600 -0.145 0.000 1.356 565 M HN 0.186 nan 8.290 nan 0.000 0.406 566 S N -0.334 115.270 115.700 -0.160 0.000 2.359 566 S HA -0.220 4.267 4.470 0.028 0.000 0.224 566 S C 1.892 176.447 174.600 -0.076 0.000 1.035 566 S CA 1.336 59.483 58.200 -0.088 0.000 1.018 566 S CB -0.393 62.756 63.200 -0.084 0.000 0.876 566 S HN 0.549 nan 8.310 nan 0.000 0.448 567 Q N -0.017 119.715 119.800 -0.114 0.000 2.084 567 Q HA -0.065 4.292 4.340 0.028 0.000 0.202 567 Q C 2.106 178.076 176.000 -0.050 0.000 0.978 567 Q CA 1.009 56.767 55.803 -0.075 0.000 0.844 567 Q CB -0.276 28.414 28.738 -0.080 0.000 0.898 567 Q HN 0.316 nan 8.270 nan 0.000 0.426 568 L N 0.170 121.360 121.223 -0.055 0.000 2.201 568 L HA -0.145 4.212 4.340 0.028 0.000 0.212 568 L C 1.816 178.670 176.870 -0.027 0.000 1.105 568 L CA 1.348 56.162 54.840 -0.042 0.000 0.775 568 L CB -0.107 41.922 42.059 -0.051 0.000 0.913 568 L HN 0.217 nan 8.230 nan 0.000 0.440 569 I N -1.929 118.628 120.570 -0.022 0.000 2.272 569 I HA -0.063 4.123 4.170 0.028 0.000 0.235 569 I C 2.298 178.414 176.117 -0.001 0.000 1.071 569 I CA 1.122 62.420 61.300 -0.003 0.000 1.374 569 I CB -0.950 37.056 38.000 0.009 0.000 1.121 569 I HN 0.211 nan 8.210 nan 0.000 0.420 570 G N 0.377 109.174 108.800 -0.005 0.000 2.534 570 G HA2 -0.005 3.972 3.960 0.028 0.000 0.217 570 G HA3 -0.005 3.972 3.960 0.028 0.000 0.217 570 G C 1.509 176.406 174.900 -0.005 0.000 1.128 570 G CA 0.432 45.531 45.100 -0.002 0.000 0.784 570 G HN 0.218 nan 8.290 nan 0.000 0.542 571 L N -1.320 119.896 121.223 -0.011 0.000 2.588 571 L HA 0.293 4.649 4.340 0.028 0.000 0.194 571 L C 2.443 179.308 176.870 -0.009 0.000 1.070 571 L CA 0.247 55.081 54.840 -0.010 0.000 0.852 571 L CB -0.191 41.858 42.059 -0.016 0.000 1.199 571 L HN 0.026 nan 8.230 nan 0.000 0.486 572 K N 0.628 121.020 120.400 -0.014 0.000 1.991 572 K HA -0.106 4.231 4.320 0.028 0.000 0.207 572 K C 1.349 177.945 176.600 -0.007 0.000 1.045 572 K CA 1.207 57.486 56.287 -0.013 0.000 0.937 572 K CB 0.270 32.757 32.500 -0.023 0.000 0.720 572 K HN 0.067 nan 8.250 nan 0.000 0.438 573 E N 1.253 121.450 120.200 -0.006 0.000 2.445 573 E HA -0.009 4.358 4.350 0.028 0.000 0.189 573 E C -0.585 176.018 176.600 0.006 0.000 1.069 573 E CA 0.127 56.528 56.400 0.001 0.000 0.871 573 E CB 0.133 29.834 29.700 0.001 0.000 0.991 573 E HN 0.214 nan 8.360 nan 0.000 0.481 574 K N 0.277 120.680 120.400 0.004 0.000 3.903 574 K HA -0.217 4.120 4.320 0.028 0.000 0.275 574 K C 0.982 177.589 176.600 0.011 0.000 0.825 574 K CA 0.437 56.728 56.287 0.007 0.000 0.684 574 K CB -1.330 31.175 32.500 0.008 0.000 1.707 574 K HN 0.308 nan 8.250 nan 0.000 0.435 575 G N 0.031 108.839 108.800 0.013 0.000 3.088 575 G HA2 0.004 3.981 3.960 0.028 0.000 0.217 575 G HA3 0.004 3.981 3.960 0.028 0.000 0.217 575 G C 1.200 176.110 174.900 0.017 0.000 1.159 575 G CA -0.266 44.844 45.100 0.018 0.000 0.760 575 G HN 0.306 nan 8.290 nan 0.000 0.550 576 L N 0.631 121.861 121.223 0.012 0.000 2.064 576 L HA -0.147 4.209 4.340 0.028 0.000 0.216 576 L C 0.172 177.048 176.870 0.010 0.000 1.077 576 L CA 1.645 56.490 54.840 0.008 0.000 0.766 576 L CB -1.160 40.902 42.059 0.004 0.000 0.890 576 L HN 0.162 nan 8.230 nan 0.000 0.435 577 P HA -0.219 nan 4.420 nan 0.000 0.213 577 P C 1.375 178.686 177.300 0.017 0.000 1.176 577 P CA 1.346 64.457 63.100 0.017 0.000 0.919 577 P CB 0.005 31.716 31.700 0.019 0.000 0.791 578 Q N -1.205 118.606 119.800 0.019 0.000 2.291 578 Q HA -0.095 4.261 4.340 0.028 0.000 0.206 578 Q C 2.048 178.059 176.000 0.017 0.000 0.976 578 Q CA 1.191 57.006 55.803 0.020 0.000 0.875 578 Q CB -0.851 27.902 28.738 0.025 0.000 0.927 578 Q HN 0.341 nan 8.270 nan 0.000 0.450 579 I N -0.551 120.028 120.570 0.015 0.000 2.270 579 I HA -0.116 4.070 4.170 0.028 0.000 0.239 579 I C 1.908 178.028 176.117 0.005 0.000 1.080 579 I CA 0.780 62.086 61.300 0.010 0.000 1.383 579 I CB -0.419 37.586 38.000 0.009 0.000 1.097 579 I HN 0.109 nan 8.210 nan 0.000 0.420 580 A N 0.382 123.203 122.820 0.003 0.000 2.225 580 A HA -0.167 4.170 4.320 0.028 0.000 0.215 580 A C 2.324 179.913 177.584 0.009 0.000 1.164 580 A CA 1.155 53.192 52.037 0.000 0.000 0.710 580 A CB -0.672 18.328 19.000 -0.001 0.000 0.780 580 A HN 0.314 nan 8.150 nan 0.000 0.473 581 R N -0.768 119.740 120.500 0.013 0.000 2.140 581 R HA 0.175 4.532 4.340 0.028 0.000 0.213 581 R C 1.595 177.905 176.300 0.016 0.000 1.059 581 R CA 0.427 56.538 56.100 0.018 0.000 1.000 581 R CB -0.203 30.109 30.300 0.019 0.000 0.910 581 R HN 0.557 nan 8.270 nan 0.000 0.455 582 L N 0.994 122.224 121.223 0.012 0.000 2.265 582 L HA -0.140 4.217 4.340 0.028 0.000 0.215 582 L C 2.052 178.928 176.870 0.010 0.000 1.117 582 L CA 0.820 55.666 54.840 0.011 0.000 0.782 582 L CB -0.232 41.831 42.059 0.006 0.000 0.914 582 L HN 0.216 nan 8.230 nan 0.000 0.441 583 L N -0.713 120.513 121.223 0.004 0.000 2.450 583 L HA -0.210 4.147 4.340 0.028 0.000 0.224 583 L C 1.899 178.776 176.870 0.012 0.000 1.149 583 L CA 0.962 55.799 54.840 -0.005 0.000 0.816 583 L CB -0.365 41.684 42.059 -0.016 0.000 0.932 583 L HN 0.415 nan 8.230 nan 0.000 0.449 584 Q N -1.145 118.670 119.800 0.025 0.000 2.319 584 Q HA 0.091 4.447 4.340 0.028 0.000 0.209 584 Q C 1.002 177.027 176.000 0.041 0.000 0.884 584 Q CA -0.199 55.627 55.803 0.038 0.000 0.938 584 Q CB 0.651 29.411 28.738 0.037 0.000 1.098 584 Q HN 0.265 nan 8.270 nan 0.000 0.517 585 S N -0.118 115.603 115.700 0.035 0.000 2.536 585 S HA -0.043 4.443 4.470 0.028 0.000 0.290 585 S C 1.120 175.746 174.600 0.044 0.000 1.302 585 S CA 0.568 58.789 58.200 0.036 0.000 1.037 585 S CB 0.554 63.773 63.200 0.032 0.000 0.804 585 S HN 0.489 nan 8.310 nan 0.000 0.506 586 G N 3.031 111.854 108.800 0.038 0.000 3.383 586 G HA2 0.135 4.112 3.960 0.028 0.000 0.251 586 G HA3 0.135 4.112 3.960 0.028 0.000 0.251 586 G C 0.172 175.094 174.900 0.037 0.000 1.203 586 G CA -0.327 44.795 45.100 0.038 0.000 0.852 586 G HN 0.693 nan 8.290 nan 0.000 0.531 587 N N 0.417 119.142 118.700 0.041 0.000 2.399 587 N HA 0.110 4.866 4.740 0.028 0.000 0.284 587 N C 1.416 176.957 175.510 0.051 0.000 1.025 587 N CA 0.099 53.172 53.050 0.039 0.000 0.885 587 N CB 2.005 40.511 38.487 0.032 0.000 1.339 587 N HN -0.011 nan 8.380 nan 0.000 0.487 588 S N 2.509 118.243 115.700 0.055 0.000 2.402 588 S HA -0.121 4.365 4.470 0.028 0.000 0.229 588 S C 0.811 175.445 174.600 0.057 0.000 1.021 588 S CA 1.212 59.457 58.200 0.075 0.000 0.974 588 S CB -0.147 63.095 63.200 0.070 0.000 0.800 588 S HN 0.596 nan 8.310 nan 0.000 0.484 589 D N 1.220 121.644 120.400 0.041 0.000 2.219 589 D HA -0.003 4.654 4.640 0.028 0.000 0.205 589 D C 1.852 178.171 176.300 0.031 0.000 0.970 589 D CA 0.862 54.883 54.000 0.034 0.000 0.851 589 D CB -0.169 40.649 40.800 0.030 0.000 0.943 589 D HN 0.304 nan 8.370 nan 0.000 0.488 590 V N 0.174 120.106 119.914 0.030 0.000 2.283 590 V HA -0.170 3.966 4.120 0.028 0.000 0.243 590 V C 2.372 178.477 176.094 0.018 0.000 1.039 590 V CA 0.970 63.283 62.300 0.021 0.000 1.016 590 V CB -0.303 31.534 31.823 0.022 0.000 0.650 590 V HN 0.117 nan 8.190 nan 0.000 0.449 591 V N -0.115 119.815 119.914 0.027 0.000 2.469 591 V HA -0.235 3.901 4.120 0.028 0.000 0.251 591 V C 2.640 178.734 176.094 0.001 0.000 1.064 591 V CA 1.701 64.007 62.300 0.010 0.000 1.066 591 V CB -0.904 30.930 31.823 0.019 0.000 0.667 591 V HN 0.412 nan 8.190 nan 0.000 0.461 592 R N 0.521 121.032 120.500 0.018 0.000 2.103 592 R HA -0.161 4.196 4.340 0.028 0.000 0.234 592 R C 2.620 178.926 176.300 0.010 0.000 1.132 592 R CA 2.160 58.271 56.100 0.017 0.000 0.925 592 R CB -0.879 29.438 30.300 0.028 0.000 0.842 592 R HN 0.561 nan 8.270 nan 0.000 0.430 593 S N -0.303 115.403 115.700 0.010 0.000 2.365 593 S HA -0.157 4.330 4.470 0.028 0.000 0.225 593 S C 1.965 176.563 174.600 -0.003 0.000 1.039 593 S CA 1.420 59.621 58.200 0.002 0.000 1.033 593 S CB -0.720 62.470 63.200 -0.016 0.000 0.887 593 S HN 0.638 nan 8.310 nan 0.000 0.447 594 G N 1.667 110.463 108.800 -0.006 0.000 2.545 594 G HA2 -0.163 3.813 3.960 0.028 0.000 0.217 594 G HA3 -0.163 3.813 3.960 0.028 0.000 0.217 594 G C 1.630 176.526 174.900 -0.007 0.000 1.218 594 G CA 1.180 46.276 45.100 -0.007 0.000 0.787 594 G HN 0.621 nan 8.290 nan 0.000 0.571 595 A N 0.190 123.000 122.820 -0.016 0.000 1.940 595 A HA -0.071 4.266 4.320 0.028 0.000 0.219 595 A C 2.660 180.246 177.584 0.004 0.000 1.176 595 A CA 2.554 54.581 52.037 -0.018 0.000 0.631 595 A CB -0.831 18.146 19.000 -0.038 0.000 0.814 595 A HN 0.521 nan 8.150 nan 0.000 0.446 596 S N -0.965 114.740 115.700 0.008 0.000 2.382 596 S HA -0.131 4.356 4.470 0.028 0.000 0.228 596 S C 1.902 176.520 174.600 0.030 0.000 1.027 596 S CA 1.507 59.718 58.200 0.019 0.000 0.991 596 S CB -0.415 62.798 63.200 0.022 0.000 0.823 596 S HN 0.504 nan 8.310 nan 0.000 0.469 597 L N 1.823 123.059 121.223 0.023 0.000 2.005 597 L HA 0.141 4.497 4.340 0.028 0.000 0.207 597 L C 2.172 179.062 176.870 0.032 0.000 1.072 597 L CA 1.677 56.534 54.840 0.029 0.000 0.744 597 L CB -0.954 41.115 42.059 0.018 0.000 0.895 597 L HN 0.374 nan 8.230 nan 0.000 0.433 598 L N -0.318 120.915 121.223 0.016 0.000 2.021 598 L HA -0.310 4.046 4.340 0.028 0.000 0.215 598 L C 2.792 179.676 176.870 0.024 0.000 1.074 598 L CA 1.881 56.724 54.840 0.005 0.000 0.760 598 L CB -1.217 40.828 42.059 -0.024 0.000 0.889 598 L HN 0.604 nan 8.230 nan 0.000 0.433 599 S N 0.407 116.138 115.700 0.052 0.000 2.377 599 S HA -0.300 4.186 4.470 0.028 0.000 0.224 599 S C 1.599 176.294 174.600 0.158 0.000 1.042 599 S CA 2.033 60.313 58.200 0.133 0.000 1.086 599 S CB -1.168 62.138 63.200 0.175 0.000 0.995 599 S HN 0.530 nan 8.310 nan 0.000 0.428 600 N N 1.616 120.390 118.700 0.123 0.000 2.061 600 N HA -0.149 4.607 4.740 0.028 0.000 0.193 600 N C 2.103 177.676 175.510 0.105 0.000 1.030 600 N CA 1.887 55.005 53.050 0.113 0.000 0.856 600 N CB -0.434 38.111 38.487 0.097 0.000 1.023 600 N HN 0.458 nan 8.380 nan 0.000 0.424 601 M N 1.059 120.724 119.600 0.110 0.000 2.108 601 M HA -0.139 4.357 4.480 0.028 0.000 0.261 601 M C 2.480 178.829 176.300 0.082 0.000 1.066 601 M CA 1.467 56.850 55.300 0.138 0.000 1.107 601 M CB -0.604 32.039 32.600 0.073 0.000 1.356 601 M HN 0.244 nan 8.290 nan 0.000 0.406 602 S N 0.341 116.060 115.700 0.033 0.000 2.493 602 S HA -0.183 4.303 4.470 0.028 0.000 0.243 602 S C 1.811 176.415 174.600 0.007 0.000 0.991 602 S CA 1.134 59.346 58.200 0.020 0.000 0.957 602 S CB -0.722 62.451 63.200 -0.045 0.000 0.756 602 S HN 0.513 nan 8.310 nan 0.000 0.521 603 R N 1.137 121.570 120.500 -0.111 0.000 2.148 603 R HA -0.029 4.328 4.340 0.028 0.000 0.223 603 R C -0.027 176.042 176.300 -0.386 0.000 1.088 603 R CA 0.761 56.709 56.100 -0.253 0.000 0.985 603 R CB -0.158 29.949 30.300 -0.321 0.000 0.880 603 R HN 0.560 nan 8.270 nan 0.000 0.451 604 H N 0.501 119.513 119.070 -0.097 0.000 2.517 604 H HA 0.169 4.742 4.556 0.028 0.000 0.317 604 H C -1.953 173.080 175.328 -0.493 0.000 1.080 604 H CA -2.484 53.453 56.048 -0.185 0.000 1.301 604 H CB 1.718 31.406 29.762 -0.123 0.000 1.425 604 H HN 0.006 nan 8.280 nan 0.000 0.471 605 P HA -0.182 nan 4.420 nan 0.000 0.216 605 P C 1.631 178.728 177.300 -0.339 0.000 1.150 605 P CA 0.782 63.582 63.100 -0.500 0.000 0.843 605 P CB 0.381 32.036 31.700 -0.074 0.000 0.787 606 L N -1.695 119.430 121.223 -0.164 0.000 2.353 606 L HA -0.086 4.271 4.340 0.028 0.000 0.220 606 L C 1.852 178.670 176.870 -0.088 0.000 1.133 606 L CA 1.598 56.385 54.840 -0.089 0.000 0.798 606 L CB -1.365 40.662 42.059 -0.054 0.000 0.922 606 L HN 0.151 nan 8.230 nan 0.000 0.445 607 L N -2.346 118.789 121.223 -0.147 0.000 2.693 607 L HA 0.059 4.416 4.340 0.028 0.000 0.235 607 L C 2.200 179.061 176.870 -0.015 0.000 1.127 607 L CA -0.227 54.571 54.840 -0.070 0.000 0.914 607 L CB -0.346 41.690 42.059 -0.038 0.000 1.193 607 L HN 0.209 nan 8.230 nan 0.000 0.502 608 H N 0.656 119.730 119.070 0.008 0.000 2.321 608 H HA -0.138 4.434 4.556 0.028 0.000 0.300 608 H C 2.249 177.588 175.328 0.018 0.000 1.087 608 H CA 1.467 57.515 56.048 0.000 0.000 1.319 608 H CB -0.002 29.766 29.762 0.010 0.000 1.379 608 H HN 0.184 nan 8.280 nan 0.000 0.501 609 R N 0.577 121.168 120.500 0.150 0.000 2.096 609 R HA -0.106 4.250 4.340 0.028 0.000 0.229 609 R C 2.510 178.854 176.300 0.073 0.000 1.134 609 R CA 1.555 57.713 56.100 0.098 0.000 0.917 609 R CB -1.062 29.278 30.300 0.066 0.000 0.832 609 R HN 0.127 nan 8.270 nan 0.000 0.430 610 V N 0.667 120.610 119.914 0.048 0.000 2.313 610 V HA -0.355 3.782 4.120 0.028 0.000 0.253 610 V C 2.169 178.280 176.094 0.028 0.000 1.070 610 V CA 2.523 64.842 62.300 0.032 0.000 1.057 610 V CB -0.295 31.538 31.823 0.017 0.000 0.653 610 V HN 0.487 nan 8.190 nan 0.000 0.450 611 M N -0.576 119.038 119.600 0.024 0.000 2.229 611 M HA -0.032 4.465 4.480 0.028 0.000 0.264 611 M C 2.110 178.397 176.300 -0.022 0.000 1.063 611 M CA 1.729 57.020 55.300 -0.015 0.000 1.114 611 M CB -0.732 31.847 32.600 -0.035 0.000 1.387 611 M HN 0.510 nan 8.290 nan 0.000 0.420 612 G N 0.386 109.224 108.800 0.064 0.000 2.408 612 G HA2 -0.185 3.792 3.960 0.028 0.000 0.217 612 G HA3 -0.185 3.792 3.960 0.028 0.000 0.217 612 G C 1.129 176.115 174.900 0.145 0.000 1.150 612 G CA 0.795 46.024 45.100 0.215 0.000 0.776 612 G HN 0.393 nan 8.290 nan 0.000 0.542 613 N N 0.423 119.173 118.700 0.082 0.000 2.459 613 N HA 0.013 4.769 4.740 0.028 0.000 0.181 613 N C 1.947 177.490 175.510 0.055 0.000 1.046 613 N CA 1.108 54.198 53.050 0.066 0.000 0.904 613 N CB 0.098 38.617 38.487 0.054 0.000 0.964 613 N HN 0.661 nan 8.380 nan 0.000 0.444 614 Q N -1.778 118.043 119.800 0.035 0.000 2.081 614 Q HA 0.294 4.650 4.340 0.028 0.000 0.220 614 Q C 0.399 176.401 176.000 0.003 0.000 0.775 614 Q CA 0.110 55.928 55.803 0.026 0.000 0.983 614 Q CB 0.683 29.434 28.738 0.023 0.000 1.188 614 Q HN 0.072 nan 8.270 nan 0.000 0.458 615 V N -0.610 119.284 119.914 -0.033 0.000 3.219 615 V HA 0.043 4.180 4.120 0.028 0.000 0.240 615 V C 1.533 177.566 176.094 -0.102 0.000 1.222 615 V CA 0.285 62.540 62.300 -0.076 0.000 1.181 615 V CB -0.241 31.507 31.823 -0.125 0.000 0.941 615 V HN 0.103 nan 8.190 nan 0.000 0.471 616 F N 2.278 122.102 119.950 -0.211 0.000 2.063 616 F HA -0.172 4.372 4.527 0.028 0.000 0.298 616 F C 0.348 175.940 175.800 -0.348 0.000 1.105 616 F CA 2.742 60.529 58.000 -0.355 0.000 1.215 616 F CB -1.702 36.890 39.000 -0.679 0.000 0.972 616 F HN 0.246 nan 8.300 nan 0.000 0.483 617 P HA -0.215 nan 4.420 nan 0.000 0.215 617 P C 1.497 178.906 177.300 0.181 0.000 1.157 617 P CA 1.898 65.131 63.100 0.221 0.000 0.868 617 P CB -0.019 31.901 31.700 0.367 0.000 0.788 618 E N -0.092 120.166 120.200 0.097 0.000 2.208 618 E HA -0.065 4.302 4.350 0.028 0.000 0.193 618 E C 1.996 178.622 176.600 0.045 0.000 0.988 618 E CA 0.548 56.990 56.400 0.070 0.000 0.828 618 E CB -1.165 28.561 29.700 0.042 0.000 0.763 618 E HN -0.030 nan 8.360 nan 0.000 0.478 619 V N -0.214 119.716 119.914 0.026 0.000 2.407 619 V HA -0.191 3.946 4.120 0.028 0.000 0.245 619 V C 2.207 178.337 176.094 0.059 0.000 1.041 619 V CA 1.955 64.257 62.300 0.002 0.000 1.040 619 V CB -0.548 31.241 31.823 -0.056 0.000 0.671 619 V HN 0.309 nan 8.190 nan 0.000 0.455 620 T N -0.129 114.514 114.554 0.148 0.000 2.622 620 T HA -0.285 4.081 4.350 0.028 0.000 0.266 620 T C 2.036 176.823 174.700 0.144 0.000 1.047 620 T CA 2.192 64.417 62.100 0.208 0.000 1.159 620 T CB -0.302 68.781 68.868 0.359 0.000 0.863 620 T HN 0.421 nan 8.240 nan 0.000 0.422 621 R N 0.477 121.062 120.500 0.142 0.000 2.119 621 R HA -0.104 4.253 4.340 0.028 0.000 0.246 621 R C 1.667 178.017 176.300 0.084 0.000 1.146 621 R CA 1.311 57.477 56.100 0.111 0.000 0.962 621 R CB -0.587 29.775 30.300 0.103 0.000 0.863 621 R HN 0.303 nan 8.270 nan 0.000 0.442 622 L N 1.225 122.475 121.223 0.046 0.000 2.855 622 L HA 0.149 4.505 4.340 0.028 0.000 0.245 622 L C 0.128 176.972 176.870 -0.043 0.000 1.276 622 L CA 0.581 55.401 54.840 -0.034 0.000 1.118 622 L CB 0.462 42.453 42.059 -0.113 0.000 1.444 622 L HN 0.345 nan 8.230 nan 0.000 0.440 623 L N -1.967 119.279 121.223 0.038 0.000 4.070 623 L HA 0.140 4.497 4.340 0.028 0.000 0.398 623 L C 1.107 178.008 176.870 0.051 0.000 1.215 623 L CA 0.871 55.732 54.840 0.035 0.000 1.332 623 L CB 0.100 42.171 42.059 0.020 0.000 1.499 623 L HN 0.272 nan 8.230 nan 0.000 0.613 624 T N -5.782 108.818 114.554 0.076 0.000 2.975 624 T HA 0.271 4.638 4.350 0.028 0.000 0.257 624 T C 1.208 175.954 174.700 0.076 0.000 1.003 624 T CA 0.777 62.916 62.100 0.066 0.000 0.932 624 T CB 0.362 69.273 68.868 0.072 0.000 1.087 624 T HN 0.061 nan 8.240 nan 0.000 0.512 625 S N -0.066 115.706 115.700 0.120 0.000 2.599 625 S HA 0.243 4.730 4.470 0.028 0.000 0.236 625 S C -0.071 174.596 174.600 0.113 0.000 1.077 625 S CA -0.286 57.984 58.200 0.117 0.000 0.906 625 S CB -0.098 63.187 63.200 0.142 0.000 0.804 625 S HN 0.552 nan 8.310 nan 0.000 0.497 626 H N 2.590 121.668 119.070 0.013 0.000 3.160 626 H HA 0.154 4.726 4.556 0.028 0.000 0.257 626 H C 1.583 176.913 175.328 0.003 0.000 1.140 626 H CA 0.438 56.491 56.048 0.008 0.000 1.492 626 H CB 0.429 30.198 29.762 0.010 0.000 1.529 626 H HN 0.286 nan 8.280 nan 0.000 0.490 627 T N -0.082 114.477 114.554 0.008 0.000 2.951 627 T HA 0.004 4.371 4.350 0.028 0.000 0.268 627 T C 1.580 176.286 174.700 0.010 0.000 1.073 627 T CA 0.467 62.569 62.100 0.003 0.000 1.134 627 T CB -0.106 68.747 68.868 -0.025 0.000 0.884 627 T HN 0.782 nan 8.240 nan 0.000 0.479 628 G N 2.403 111.211 108.800 0.014 0.000 2.325 628 G HA2 -0.226 3.750 3.960 0.028 0.000 0.248 628 G HA3 -0.226 3.750 3.960 0.028 0.000 0.248 628 G C 0.160 175.060 174.900 -0.001 0.000 1.108 628 G CA 0.214 45.327 45.100 0.020 0.000 0.881 628 G HN 0.852 nan 8.290 nan 0.000 0.494 629 N N -1.364 117.325 118.700 -0.018 0.000 2.205 629 N HA 0.238 4.995 4.740 0.028 0.000 0.201 629 N C 0.666 176.164 175.510 -0.020 0.000 1.128 629 N CA 0.768 53.805 53.050 -0.022 0.000 0.867 629 N CB 0.669 39.136 38.487 -0.033 0.000 0.996 629 N HN 0.284 nan 8.380 nan 0.000 0.503 630 T N -1.086 113.458 114.554 -0.015 0.000 2.950 630 T HA 0.243 4.610 4.350 0.028 0.000 0.288 630 T C 0.805 175.508 174.700 0.005 0.000 1.035 630 T CA -0.700 61.395 62.100 -0.008 0.000 1.028 630 T CB 1.706 70.569 68.868 -0.009 0.000 1.109 630 T HN 0.040 nan 8.240 nan 0.000 0.514 631 S N 0.550 116.253 115.700 0.004 0.000 2.402 631 S HA -0.115 4.371 4.470 0.028 0.000 0.229 631 S C 1.672 176.282 174.600 0.017 0.000 1.021 631 S CA 1.332 59.536 58.200 0.007 0.000 0.974 631 S CB -0.338 62.864 63.200 0.002 0.000 0.800 631 S HN 0.523 nan 8.310 nan 0.000 0.484 632 N N 1.035 119.751 118.700 0.026 0.000 2.124 632 N HA 0.001 4.758 4.740 0.028 0.000 0.188 632 N C 1.949 177.502 175.510 0.072 0.000 1.045 632 N CA 1.391 54.467 53.050 0.044 0.000 0.846 632 N CB -1.158 37.360 38.487 0.052 0.000 1.020 632 N HN 0.397 nan 8.380 nan 0.000 0.432 633 S N 0.860 116.620 115.700 0.099 0.000 2.428 633 S HA -0.206 4.281 4.470 0.028 0.000 0.240 633 S C 1.705 176.373 174.600 0.113 0.000 1.036 633 S CA 1.411 59.720 58.200 0.182 0.000 1.009 633 S CB -0.194 63.070 63.200 0.107 0.000 0.803 633 S HN 0.345 nan 8.310 nan 0.000 0.486 634 E N -0.270 119.965 120.200 0.058 0.000 2.150 634 E HA -0.126 4.240 4.350 0.028 0.000 0.193 634 E C 1.558 178.176 176.600 0.031 0.000 0.985 634 E CA 1.149 57.571 56.400 0.036 0.000 0.814 634 E CB -0.010 29.701 29.700 0.018 0.000 0.752 634 E HN 0.552 nan 8.360 nan 0.000 0.466 635 D N 0.129 120.548 120.400 0.033 0.000 2.120 635 D HA -0.072 4.585 4.640 0.028 0.000 0.202 635 D C 2.047 178.359 176.300 0.020 0.000 0.972 635 D CA 0.622 54.634 54.000 0.020 0.000 0.837 635 D CB -0.003 40.809 40.800 0.020 0.000 0.989 635 D HN 0.219 nan 8.370 nan 0.000 0.469 636 I N 1.035 121.625 120.570 0.034 0.000 2.248 636 I HA -0.271 3.916 4.170 0.028 0.000 0.248 636 I C 2.459 178.563 176.117 -0.021 0.000 1.107 636 I CA 0.736 62.031 61.300 -0.009 0.000 1.373 636 I CB -0.107 37.874 38.000 -0.032 0.000 1.055 636 I HN 0.019 nan 8.210 nan 0.000 0.418 637 L N -0.461 120.774 121.223 0.020 0.000 2.007 637 L HA -0.203 4.154 4.340 0.028 0.000 0.205 637 L C 2.720 179.601 176.870 0.019 0.000 1.073 637 L CA 1.406 56.258 54.840 0.020 0.000 0.744 637 L CB -0.636 41.448 42.059 0.042 0.000 0.898 637 L HN 0.173 nan 8.230 nan 0.000 0.435 638 S N -1.052 114.659 115.700 0.017 0.000 2.423 638 S HA -0.232 4.255 4.470 0.028 0.000 0.238 638 S C 2.118 176.736 174.600 0.031 0.000 1.028 638 S CA 1.938 60.146 58.200 0.014 0.000 1.000 638 S CB -0.078 63.117 63.200 -0.009 0.000 0.797 638 S HN 0.377 nan 8.310 nan 0.000 0.487 639 S N -0.047 115.668 115.700 0.025 0.000 2.412 639 S HA 0.351 4.838 4.470 0.028 0.000 0.223 639 S C 1.977 176.609 174.600 0.054 0.000 1.048 639 S CA 0.543 58.771 58.200 0.047 0.000 0.954 639 S CB -0.281 62.931 63.200 0.019 0.000 0.840 639 S HN 0.636 nan 8.310 nan 0.000 0.503 640 A N -0.291 122.535 122.820 0.009 0.000 2.248 640 A HA -0.031 4.305 4.320 0.028 0.000 0.210 640 A C 1.942 179.534 177.584 0.013 0.000 1.174 640 A CA 0.839 52.871 52.037 -0.009 0.000 0.750 640 A CB -0.820 18.155 19.000 -0.042 0.000 0.780 640 A HN 0.609 nan 8.150 nan 0.000 0.478 641 C N -3.407 115.919 119.300 0.044 0.000 2.543 641 C HA 0.117 4.594 4.460 0.028 0.000 0.289 641 C C 2.225 177.263 174.990 0.080 0.000 1.368 641 C CA 0.629 59.676 59.018 0.048 0.000 1.778 641 C CB -1.313 26.454 27.740 0.044 0.000 2.155 641 C HN 0.765 nan 8.230 nan 0.000 0.529 642 Y N 1.935 122.223 120.300 -0.020 0.000 2.114 642 Y HA -0.307 4.260 4.550 0.028 0.000 0.282 642 Y C 2.612 178.496 175.900 -0.026 0.000 1.165 642 Y CA 2.393 60.482 58.100 -0.018 0.000 1.148 642 Y CB -0.423 38.025 38.460 -0.021 0.000 0.972 642 Y HN 0.286 nan 8.280 nan 0.000 0.504 643 T N -0.259 114.303 114.554 0.014 0.000 2.607 643 T HA -0.252 4.115 4.350 0.028 0.000 0.267 643 T C 1.893 176.487 174.700 -0.177 0.000 1.049 643 T CA 2.175 64.214 62.100 -0.103 0.000 1.162 643 T CB -0.792 68.031 68.868 -0.074 0.000 0.863 643 T HN 0.232 nan 8.240 nan 0.000 0.424 644 V N 1.302 121.161 119.914 -0.091 0.000 2.343 644 V HA -0.193 3.944 4.120 0.028 0.000 0.247 644 V C 2.596 178.724 176.094 0.056 0.000 1.051 644 V CA 1.704 64.013 62.300 0.015 0.000 1.036 644 V CB -0.635 31.321 31.823 0.221 0.000 0.654 644 V HN 0.380 nan 8.190 nan 0.000 0.451 645 R N 0.247 120.744 120.500 -0.005 0.000 2.097 645 R HA -0.182 4.174 4.340 0.028 0.000 0.236 645 R C 2.356 178.582 176.300 -0.124 0.000 1.135 645 R CA 1.882 57.963 56.100 -0.031 0.000 0.934 645 R CB -0.610 29.651 30.300 -0.064 0.000 0.846 645 R HN 0.519 nan 8.270 nan 0.000 0.431 646 N N 0.596 119.132 118.700 -0.273 0.000 2.060 646 N HA -0.191 4.566 4.740 0.028 0.000 0.195 646 N C 1.732 177.036 175.510 -0.344 0.000 1.028 646 N CA 1.318 54.186 53.050 -0.304 0.000 0.861 646 N CB -0.214 38.065 38.487 -0.346 0.000 1.029 646 N HN 0.059 nan 8.380 nan 0.000 0.428 647 L N 1.354 122.419 121.223 -0.264 0.000 2.044 647 L HA -0.010 4.346 4.340 0.028 0.000 0.205 647 L C 2.463 179.317 176.870 -0.027 0.000 1.075 647 L CA 1.226 55.923 54.840 -0.237 0.000 0.747 647 L CB -0.882 40.980 42.059 -0.328 0.000 0.903 647 L HN 0.265 nan 8.230 nan 0.000 0.435 648 M N -2.411 117.289 119.600 0.167 0.000 2.279 648 M HA -0.058 4.439 4.480 0.028 0.000 0.264 648 M C 2.097 178.408 176.300 0.019 0.000 1.062 648 M CA 1.769 57.165 55.300 0.159 0.000 1.099 648 M CB -0.863 31.879 32.600 0.235 0.000 1.394 648 M HN 0.068 nan 8.290 nan 0.000 0.426 649 A N 1.470 124.266 122.820 -0.040 0.000 1.940 649 A HA -0.170 4.167 4.320 0.028 0.000 0.219 649 A C 2.461 180.006 177.584 -0.065 0.000 1.176 649 A CA 2.339 54.345 52.037 -0.052 0.000 0.631 649 A CB -1.035 17.913 19.000 -0.086 0.000 0.814 649 A HN 0.769 nan 8.150 nan 0.000 0.446 650 S N -0.766 114.860 115.700 -0.123 0.000 2.496 650 S HA -0.002 4.485 4.470 0.028 0.000 0.224 650 S C 0.733 175.313 174.600 -0.033 0.000 0.996 650 S CA 0.628 58.780 58.200 -0.080 0.000 0.927 650 S CB -0.130 62.997 63.200 -0.122 0.000 0.774 650 S HN 0.775 nan 8.310 nan 0.000 0.524 651 Q N -0.772 119.007 119.800 -0.034 0.000 3.345 651 Q HA 0.347 4.704 4.340 0.028 0.000 0.204 651 Q C -2.963 172.986 176.000 -0.087 0.000 0.847 651 Q CA -1.628 54.151 55.803 -0.041 0.000 0.780 651 Q CB 0.979 29.702 28.738 -0.025 0.000 1.426 651 Q HN 0.055 nan 8.270 nan 0.000 0.460 652 P HA -0.299 nan 4.420 nan 0.000 0.217 652 P C 1.369 178.562 177.300 -0.178 0.000 1.158 652 P CA 1.763 64.801 63.100 -0.104 0.000 0.887 652 P CB 0.320 31.983 31.700 -0.061 0.000 0.792 653 Q N -1.038 118.678 119.800 -0.140 0.000 2.224 653 Q HA -0.217 4.139 4.340 0.028 0.000 0.213 653 Q C 1.961 177.821 176.000 -0.233 0.000 0.998 653 Q CA 1.526 57.239 55.803 -0.149 0.000 0.895 653 Q CB -1.047 27.632 28.738 -0.099 0.000 0.926 653 Q HN 0.104 nan 8.270 nan 0.000 0.417 654 L N -0.732 120.288 121.223 -0.338 0.000 2.191 654 L HA -0.130 4.227 4.340 0.028 0.000 0.212 654 L C 2.081 178.467 176.870 -0.806 0.000 1.103 654 L CA 1.777 56.256 54.840 -0.602 0.000 0.769 654 L CB -1.748 39.730 42.059 -0.969 0.000 0.908 654 L HN 0.374 nan 8.230 nan 0.000 0.438 655 A N 0.094 122.426 122.820 -0.814 0.000 1.832 655 A HA -0.201 4.136 4.320 0.028 0.000 0.214 655 A C 2.213 179.399 177.584 -0.662 0.000 1.200 655 A CA 1.277 52.558 52.037 -1.260 0.000 0.610 655 A CB -0.411 18.087 19.000 -0.836 0.000 0.842 655 A HN 0.305 nan 8.150 nan 0.000 0.444 656 K N -0.168 120.030 120.400 -0.337 0.000 2.242 656 K HA -0.267 4.070 4.320 0.028 0.000 0.206 656 K C 2.070 178.574 176.600 -0.161 0.000 1.045 656 K CA 1.972 58.157 56.287 -0.170 0.000 0.930 656 K CB -0.248 32.179 32.500 -0.123 0.000 0.726 656 K HN 0.714 nan 8.250 nan 0.000 0.462 657 Q N -1.380 118.301 119.800 -0.198 0.000 2.297 657 Q HA -0.023 4.333 4.340 0.028 0.000 0.203 657 Q C 0.893 176.667 176.000 -0.377 0.000 0.931 657 Q CA 0.849 56.506 55.803 -0.244 0.000 0.885 657 Q CB 0.268 28.889 28.738 -0.195 0.000 0.991 657 Q HN 0.385 nan 8.270 nan 0.000 0.498 658 Y N -1.427 118.743 120.300 -0.216 0.000 2.430 658 Y HA 0.243 4.810 4.550 0.028 0.000 0.254 658 Y C 0.176 176.206 175.900 0.216 0.000 1.088 658 Y CA -0.844 57.244 58.100 -0.020 0.000 1.267 658 Y CB 0.655 39.111 38.460 -0.006 0.000 1.204 658 Y HN -0.054 nan 8.280 nan 0.000 0.515 659 F N 2.793 122.809 119.950 0.109 0.000 2.556 659 F HA 0.087 4.630 4.527 0.028 0.000 0.344 659 F C 0.958 176.788 175.800 0.050 0.000 1.255 659 F CA -0.730 57.321 58.000 0.085 0.000 1.091 659 F CB 0.039 39.079 39.000 0.067 0.000 1.325 659 F HN -0.036 nan 8.300 nan 0.000 0.627 660 S N 1.158 116.994 115.700 0.227 0.000 2.580 660 S HA 0.050 4.537 4.470 0.028 0.000 0.274 660 S C 1.329 175.985 174.600 0.093 0.000 1.329 660 S CA -0.327 57.945 58.200 0.121 0.000 1.036 660 S CB 1.709 64.964 63.200 0.092 0.000 0.919 660 S HN 0.710 nan 8.310 nan 0.000 0.515 661 S N 3.099 118.839 115.700 0.067 0.000 2.390 661 S HA -0.293 4.194 4.470 0.028 0.000 0.234 661 S C 2.081 176.705 174.600 0.040 0.000 1.063 661 S CA 2.070 60.300 58.200 0.050 0.000 1.108 661 S CB -1.943 61.279 63.200 0.037 0.000 0.975 661 S HN 1.302 nan 8.310 nan 0.000 0.442 662 S N 2.634 118.357 115.700 0.039 0.000 2.351 662 S HA -0.127 4.360 4.470 0.028 0.000 0.220 662 S C 2.031 176.647 174.600 0.027 0.000 1.035 662 S CA 1.475 59.693 58.200 0.031 0.000 1.031 662 S CB -0.993 62.228 63.200 0.035 0.000 0.928 662 S HN 0.520 nan 8.310 nan 0.000 0.433 663 M N 1.578 121.201 119.600 0.039 0.000 2.143 663 M HA -0.142 4.355 4.480 0.028 0.000 0.258 663 M C 2.039 178.322 176.300 -0.029 0.000 1.071 663 M CA 1.667 56.978 55.300 0.019 0.000 1.088 663 M CB -0.741 31.892 32.600 0.055 0.000 1.360 663 M HN 0.444 nan 8.290 nan 0.000 0.404 664 L N -0.602 120.615 121.223 -0.011 0.000 2.005 664 L HA -0.252 4.105 4.340 0.028 0.000 0.207 664 L C 2.309 179.167 176.870 -0.020 0.000 1.072 664 L CA 1.218 56.043 54.840 -0.026 0.000 0.744 664 L CB -1.514 40.559 42.059 0.023 0.000 0.895 664 L HN 0.344 nan 8.230 nan 0.000 0.433 665 N N 1.330 120.030 118.700 -0.001 0.000 2.004 665 N HA -0.199 4.558 4.740 0.028 0.000 0.196 665 N C 1.435 176.939 175.510 -0.010 0.000 1.064 665 N CA 1.870 54.920 53.050 -0.001 0.000 0.855 665 N CB -0.822 37.669 38.487 0.007 0.000 1.056 665 N HN 0.328 nan 8.380 nan 0.000 0.423 666 N N 1.170 119.867 118.700 -0.005 0.000 2.659 666 N HA -0.141 4.616 4.740 0.028 0.000 0.199 666 N C 1.238 176.738 175.510 -0.016 0.000 1.116 666 N CA 0.328 53.375 53.050 -0.005 0.000 0.940 666 N CB -0.042 38.450 38.487 0.008 0.000 0.962 666 N HN 0.420 nan 8.380 nan 0.000 0.451 667 I N -1.169 119.381 120.570 -0.034 0.000 4.139 667 I HA 0.139 4.326 4.170 0.028 0.000 0.320 667 I C 1.053 177.142 176.117 -0.047 0.000 1.290 667 I CA 0.296 61.568 61.300 -0.047 0.000 1.253 667 I CB 0.119 38.068 38.000 -0.084 0.000 1.122 667 I HN -0.124 nan 8.210 nan 0.000 0.421 668 I N 2.583 123.127 120.570 -0.043 0.000 2.090 668 I HA -0.277 3.909 4.170 0.028 0.000 0.236 668 I C 2.087 178.184 176.117 -0.035 0.000 1.064 668 I CA 1.939 63.213 61.300 -0.044 0.000 1.324 668 I CB -1.108 36.871 38.000 -0.035 0.000 1.044 668 I HN 0.228 nan 8.210 nan 0.000 0.399 669 N N 1.174 119.859 118.700 -0.025 0.000 2.064 669 N HA -0.254 4.503 4.740 0.028 0.000 0.200 669 N C 1.808 177.306 175.510 -0.020 0.000 1.028 669 N CA 1.539 54.578 53.050 -0.019 0.000 0.880 669 N CB -0.920 37.559 38.487 -0.013 0.000 1.062 669 N HN 0.141 nan 8.380 nan 0.000 0.454 670 L N 0.680 121.891 121.223 -0.019 0.000 2.058 670 L HA -0.337 4.020 4.340 0.028 0.000 0.226 670 L C 2.221 179.079 176.870 -0.021 0.000 1.089 670 L CA 1.822 56.651 54.840 -0.017 0.000 0.799 670 L CB -1.566 40.483 42.059 -0.017 0.000 0.900 670 L HN 0.440 nan 8.230 nan 0.000 0.442 671 C N -1.170 118.112 119.300 -0.030 0.000 2.410 671 C HA -0.151 4.325 4.460 0.028 0.000 0.281 671 C C 2.761 177.734 174.990 -0.028 0.000 1.318 671 C CA 0.486 59.484 59.018 -0.033 0.000 1.776 671 C CB -1.066 26.645 27.740 -0.048 0.000 1.942 671 C HN 0.479 nan 8.230 nan 0.000 0.508 672 R N 0.725 121.210 120.500 -0.025 0.000 2.046 672 R HA -0.001 4.356 4.340 0.028 0.000 0.223 672 R C 1.462 177.753 176.300 -0.016 0.000 1.179 672 R CA 0.802 56.890 56.100 -0.020 0.000 0.952 672 R CB -0.980 29.309 30.300 -0.019 0.000 0.843 672 R HN 0.284 nan 8.270 nan 0.000 0.439 673 S N 1.597 117.289 115.700 -0.014 0.000 3.731 673 S HA -0.147 4.340 4.470 0.028 0.000 0.394 673 S C 1.196 175.790 174.600 -0.011 0.000 0.700 673 S CA 0.251 58.444 58.200 -0.011 0.000 1.881 673 S CB -0.328 62.867 63.200 -0.010 0.000 1.196 673 S HN 0.419 nan 8.310 nan 0.000 0.566 674 S N 3.681 119.375 115.700 -0.011 0.000 2.547 674 S HA 0.070 4.557 4.470 0.028 0.000 0.235 674 S C 1.615 176.210 174.600 -0.009 0.000 0.980 674 S CA 0.655 58.849 58.200 -0.010 0.000 0.941 674 S CB -0.265 62.929 63.200 -0.010 0.000 0.763 674 S HN 0.934 nan 8.310 nan 0.000 0.532 675 A N 0.028 122.843 122.820 -0.008 0.000 2.276 675 A HA 0.488 4.824 4.320 0.028 0.000 0.212 675 A C 0.721 178.301 177.584 -0.007 0.000 1.230 675 A CA -0.028 52.004 52.037 -0.008 0.000 0.844 675 A CB -0.067 18.928 19.000 -0.008 0.000 0.860 675 A HN 0.360 nan 8.150 nan 0.000 0.486 676 S N -0.341 115.355 115.700 -0.006 0.000 2.680 676 S HA 0.274 4.760 4.470 0.028 0.000 0.140 676 S C -2.372 172.225 174.600 -0.006 0.000 1.357 676 S CA -0.553 57.644 58.200 -0.004 0.000 1.201 676 S CB 0.997 64.197 63.200 -0.001 0.000 1.547 676 S HN 0.103 nan 8.310 nan 0.000 0.411 677 P HA -0.213 nan 4.420 nan 0.000 0.215 677 P C 1.617 178.912 177.300 -0.008 0.000 1.163 677 P CA 1.240 64.335 63.100 -0.009 0.000 0.894 677 P CB 0.248 31.943 31.700 -0.009 0.000 0.791 678 K N -0.568 119.828 120.400 -0.007 0.000 1.987 678 K HA -0.232 4.105 4.320 0.028 0.000 0.216 678 K C 2.054 178.652 176.600 -0.004 0.000 1.051 678 K CA 2.061 58.344 56.287 -0.007 0.000 0.942 678 K CB -0.851 31.645 32.500 -0.006 0.000 0.722 678 K HN -0.015 nan 8.250 nan 0.000 0.444 679 A N 0.877 123.698 122.820 0.001 0.000 1.865 679 A HA -0.159 4.178 4.320 0.028 0.000 0.217 679 A C 2.329 179.912 177.584 -0.001 0.000 1.191 679 A CA 2.220 54.261 52.037 0.006 0.000 0.623 679 A CB -1.182 17.825 19.000 0.012 0.000 0.826 679 A HN 0.551 nan 8.150 nan 0.000 0.444 680 A N -0.349 122.467 122.820 -0.006 0.000 1.863 680 A HA -0.336 4.000 4.320 0.028 0.000 0.218 680 A C 2.012 179.587 177.584 -0.014 0.000 1.233 680 A CA 2.400 54.429 52.037 -0.013 0.000 0.655 680 A CB -1.108 17.884 19.000 -0.014 0.000 0.839 680 A HN 0.683 nan 8.150 nan 0.000 0.454 681 E N -0.660 119.533 120.200 -0.012 0.000 2.055 681 E HA -0.271 4.096 4.350 0.028 0.000 0.209 681 E C 2.174 178.772 176.600 -0.004 0.000 1.036 681 E CA 1.705 58.099 56.400 -0.010 0.000 0.849 681 E CB -0.352 29.343 29.700 -0.008 0.000 0.767 681 E HN 0.578 nan 8.360 nan 0.000 0.461 682 A N 0.568 123.391 122.820 0.005 0.000 2.019 682 A HA -0.092 4.245 4.320 0.028 0.000 0.219 682 A C 2.257 179.847 177.584 0.010 0.000 1.164 682 A CA 1.821 53.872 52.037 0.023 0.000 0.644 682 A CB -0.569 18.451 19.000 0.034 0.000 0.805 682 A HN 0.443 nan 8.150 nan 0.000 0.449 683 A N 0.854 123.670 122.820 -0.007 0.000 1.872 683 A HA -0.122 4.215 4.320 0.028 0.000 0.214 683 A C 2.226 179.785 177.584 -0.043 0.000 1.187 683 A CA 1.545 53.567 52.037 -0.025 0.000 0.614 683 A CB -0.431 18.553 19.000 -0.026 0.000 0.826 683 A HN 0.712 nan 8.150 nan 0.000 0.442 684 R N -0.646 119.829 120.500 -0.043 0.000 2.119 684 R HA 0.209 4.565 4.340 0.028 0.000 0.222 684 R C 1.883 178.148 176.300 -0.059 0.000 1.088 684 R CA 1.116 57.177 56.100 -0.064 0.000 0.984 684 R CB -0.639 29.624 30.300 -0.062 0.000 0.884 684 R HN 0.370 nan 8.270 nan 0.000 0.447 685 L N 1.054 122.260 121.223 -0.028 0.000 2.131 685 L HA -0.054 4.303 4.340 0.028 0.000 0.210 685 L C 2.336 179.204 176.870 -0.003 0.000 1.092 685 L CA 0.929 55.764 54.840 -0.008 0.000 0.759 685 L CB -0.050 42.022 42.059 0.020 0.000 0.903 685 L HN 0.325 nan 8.230 nan 0.000 0.435 686 L N -1.147 120.070 121.223 -0.009 0.000 2.313 686 L HA -0.144 4.213 4.340 0.028 0.000 0.214 686 L C 2.089 178.944 176.870 -0.024 0.000 1.119 686 L CA 0.573 55.411 54.840 -0.004 0.000 0.809 686 L CB 0.104 42.154 42.059 -0.015 0.000 0.933 686 L HN 0.292 nan 8.230 nan 0.000 0.449 687 L N -1.146 120.036 121.223 -0.068 0.000 2.102 687 L HA -0.095 4.262 4.340 0.028 0.000 0.202 687 L C 2.676 179.442 176.870 -0.173 0.000 1.076 687 L CA 1.574 56.340 54.840 -0.125 0.000 0.761 687 L CB -0.350 41.606 42.059 -0.171 0.000 0.921 687 L HN 0.480 nan 8.230 nan 0.000 0.444 688 S N -1.169 114.440 115.700 -0.152 0.000 2.368 688 S HA -0.244 4.243 4.470 0.028 0.000 0.225 688 S C 1.512 176.105 174.600 -0.010 0.000 1.030 688 S CA 1.394 59.513 58.200 -0.135 0.000 0.999 688 S CB -0.634 62.513 63.200 -0.088 0.000 0.844 688 S HN 0.459 nan 8.310 nan 0.000 0.459 689 D N 0.170 120.578 120.400 0.014 0.000 2.358 689 D HA 0.099 4.756 4.640 0.028 0.000 0.241 689 D C 0.973 177.331 176.300 0.098 0.000 1.094 689 D CA 0.384 54.416 54.000 0.054 0.000 0.907 689 D CB -0.244 40.579 40.800 0.038 0.000 0.893 689 D HN 0.356 nan 8.370 nan 0.000 0.528 690 M N -1.022 118.653 119.600 0.124 0.000 2.496 690 M HA 0.114 4.610 4.480 0.028 0.000 0.330 690 M C -0.491 176.089 176.300 0.466 0.000 1.133 690 M CA -0.011 55.426 55.300 0.229 0.000 0.964 690 M CB 0.341 33.055 32.600 0.190 0.000 1.401 690 M HN 0.077 nan 8.290 nan 0.000 0.520 691 W N -0.647 120.673 121.300 0.035 0.000 2.036 691 W HA 0.250 4.927 4.660 0.028 0.000 0.298 691 W C 1.534 178.066 176.519 0.021 0.000 0.885 691 W CA -0.185 57.176 57.345 0.027 0.000 1.488 691 W CB -0.318 29.155 29.460 0.023 0.000 1.079 691 W HN 0.273 nan 8.180 nan 0.000 0.506 692 S N -0.571 115.261 115.700 0.220 0.000 2.631 692 S HA 0.211 4.698 4.470 0.028 0.000 0.217 692 S C 0.694 175.343 174.600 0.082 0.000 0.958 692 S CA 0.329 58.606 58.200 0.129 0.000 0.920 692 S CB -0.141 63.117 63.200 0.096 0.000 0.776 692 S HN 0.005 nan 8.310 nan 0.000 0.517 693 S N -0.527 115.218 115.700 0.074 0.000 2.569 693 S HA 0.578 5.065 4.470 0.028 0.000 0.280 693 S C 0.355 174.954 174.600 -0.002 0.000 1.111 693 S CA -0.854 57.365 58.200 0.032 0.000 0.887 693 S CB 1.777 64.995 63.200 0.030 0.000 1.095 693 S HN -0.100 nan 8.310 nan 0.000 0.476 694 K N 1.189 121.578 120.400 -0.019 0.000 2.097 694 K HA -0.036 4.301 4.320 0.028 0.000 0.206 694 K C 1.051 177.615 176.600 -0.060 0.000 1.049 694 K CA 1.702 57.962 56.287 -0.045 0.000 0.933 694 K CB -0.434 32.046 32.500 -0.035 0.000 0.717 694 K HN 0.869 nan 8.250 nan 0.000 0.442 695 E N 0.286 120.461 120.200 -0.040 0.000 2.445 695 E HA 0.017 4.383 4.350 0.028 0.000 0.189 695 E C -0.220 176.359 176.600 -0.034 0.000 1.069 695 E CA -0.111 56.263 56.400 -0.042 0.000 0.871 695 E CB 0.295 29.975 29.700 -0.034 0.000 0.991 695 E HN -0.036 nan 8.360 nan 0.000 0.481 696 L N 1.552 122.753 121.223 -0.036 0.000 2.294 696 L HA 0.258 4.615 4.340 0.028 0.000 0.283 696 L C 0.440 177.242 176.870 -0.114 0.000 1.015 696 L CA 0.616 55.463 54.840 0.011 0.000 0.831 696 L CB 0.988 43.117 42.059 0.116 0.000 1.217 696 L HN 0.244 nan 8.230 nan 0.000 0.420 697 Q N 2.092 121.864 119.800 -0.046 0.000 5.163 697 Q HA -0.059 4.298 4.340 0.028 0.000 0.259 697 Q C 1.263 177.280 176.000 0.028 0.000 0.852 697 Q CA 0.706 56.457 55.803 -0.087 0.000 0.670 697 Q CB -0.490 28.026 28.738 -0.370 0.000 0.841 697 Q HN 0.691 nan 8.270 nan 0.000 0.619 698 G N 2.109 110.901 108.800 -0.013 0.000 3.376 698 G HA2 -0.491 3.486 3.960 0.028 0.000 0.286 698 G HA3 -0.491 3.486 3.960 0.028 0.000 0.286 698 G C 1.038 175.959 174.900 0.035 0.000 0.909 698 G CA 2.829 47.932 45.100 0.005 0.000 0.769 698 G HN 0.451 nan 8.290 nan 0.000 1.194 699 V N 1.483 121.438 119.914 0.069 0.000 2.254 699 V HA -0.156 3.980 4.120 0.028 0.000 0.242 699 V C 2.273 178.418 176.094 0.085 0.000 1.024 699 V CA 2.090 64.438 62.300 0.080 0.000 1.009 699 V CB -1.178 30.718 31.823 0.122 0.000 0.653 699 V HN 0.567 nan 8.190 nan 0.000 0.474 700 L N 0.000 121.296 121.223 0.121 0.000 2.949 700 L HA 0.000 4.357 4.340 0.028 0.000 0.249 700 L CA 0.000 54.915 54.840 0.124 0.000 0.813 700 L CB 0.000 42.170 42.059 0.185 0.000 0.961 700 L HN 0.000 nan 8.230 nan 0.000 0.502