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 2zc4_1_B DATA FIRST_RESID 254 DATA SEQUENCE RTMDGKDVYT TISSPLQSFM ETQMDAFQEK VKGKYMTATL VSAKTGEILA DATA SEQUENCE TTQRPTFDAD TKEGITEDFV WRDILYQSNY EPGSTMKVMM LAAAIDNNTF DATA SEQUENCE PGGEVFNSSE LKIADATIRD WDVNEGLTGG RMMTFSQGFA HSSNVGMTLL DATA SEQUENCE EQKMGDATWL DYLNRFKFGV PTRFGLTDEY AGQLPADNIV NIAQSSFGQG DATA SEQUENCE ISVTQTQMIR AFTAIANDGV MLEPKFISAI YDPNDQTARK SQKEIVGNPV DATA SEQUENCE SKDAASLTRT NMVLVGTDPV YGTMYNHSTG KPTVTVPGQN VALKSGTAQI DATA SEQUENCE ADEKNGGYLV GLTDYIFSAV SMSPAENPDF ILYVTVQQPE HYSGIQLGEF DATA SEQUENCE ANPILERASA MKDSLN 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 254 R HA 0.000 nan 4.340 nan 0.000 0.208 254 R C 0.000 176.298 176.300 -0.003 0.000 0.893 254 R CA 0.000 56.099 56.100 -0.003 0.000 0.921 254 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 255 T N 2.530 117.082 114.554 -0.003 0.000 3.145 255 T HA 0.319 4.667 4.350 -0.004 0.000 0.348 255 T C 0.511 175.207 174.700 -0.007 0.000 1.299 255 T CA -0.220 61.878 62.100 -0.003 0.000 1.037 255 T CB 0.280 69.147 68.868 -0.001 0.000 1.122 255 T HN 0.107 nan 8.240 nan 0.000 0.600 256 M N 2.912 122.506 119.600 -0.009 0.000 2.217 256 M HA 0.192 4.670 4.480 -0.004 0.000 0.352 256 M C 0.348 176.639 176.300 -0.015 0.000 1.376 256 M CA -0.232 55.059 55.300 -0.015 0.000 1.107 256 M CB 0.271 32.861 32.600 -0.016 0.000 1.723 256 M HN 0.381 nan 8.290 nan 0.000 0.461 257 D N 1.844 122.232 120.400 -0.021 0.000 2.377 257 D HA 0.387 5.025 4.640 -0.004 0.000 0.245 257 D C 0.422 176.708 176.300 -0.023 0.000 1.196 257 D CA 0.250 54.239 54.000 -0.019 0.000 0.962 257 D CB 0.838 41.625 40.800 -0.021 0.000 1.127 257 D HN 0.723 nan 8.370 nan 0.000 0.471 258 G N 0.296 109.087 108.800 -0.014 0.000 2.444 258 G HA2 0.310 4.268 3.960 -0.004 0.000 0.268 258 G HA3 0.310 4.268 3.960 -0.004 0.000 0.268 258 G C -0.280 174.607 174.900 -0.022 0.000 1.203 258 G CA -0.530 44.563 45.100 -0.012 0.000 0.835 258 G HN 0.273 nan 8.290 nan 0.000 0.543 259 K N 1.313 121.701 120.400 -0.021 0.000 2.237 259 K HA 0.175 4.493 4.320 -0.004 0.000 0.270 259 K C -0.706 175.909 176.600 0.025 0.000 1.015 259 K CA -0.516 55.755 56.287 -0.025 0.000 0.949 259 K CB 0.873 33.362 32.500 -0.019 0.000 0.976 259 K HN 0.374 nan 8.250 nan 0.000 0.472 260 D N 1.294 121.740 120.400 0.076 0.000 2.302 260 D HA 0.161 4.799 4.640 -0.004 0.000 0.248 260 D C -0.601 175.790 176.300 0.151 0.000 1.094 260 D CA -0.244 53.828 54.000 0.121 0.000 0.897 260 D CB 1.401 42.347 40.800 0.244 0.000 1.200 260 D HN 0.021 nan 8.370 nan 0.000 0.429 261 V N 3.068 123.015 119.914 0.056 0.000 2.409 261 V HA 0.172 4.290 4.120 -0.004 0.000 0.291 261 V C -0.790 175.308 176.094 0.007 0.000 1.020 261 V CA -0.789 61.565 62.300 0.090 0.000 0.848 261 V CB 0.689 32.554 31.823 0.070 0.000 0.990 261 V HN 0.370 nan 8.190 nan 0.000 0.430 262 Y N 3.365 123.698 120.300 0.054 0.000 2.404 262 Y HA 0.430 4.978 4.550 -0.004 0.000 0.344 262 Y C 1.294 177.219 175.900 0.041 0.000 0.970 262 Y CA -0.376 57.751 58.100 0.045 0.000 1.180 262 Y CB 1.359 39.838 38.460 0.032 0.000 1.138 262 Y HN 0.788 nan 8.280 nan 0.000 0.510 263 T N -2.416 112.220 114.554 0.137 0.000 2.788 263 T HA 0.122 4.470 4.350 -0.004 0.000 0.280 263 T C 1.287 176.068 174.700 0.135 0.000 0.984 263 T CA -0.050 62.131 62.100 0.135 0.000 0.972 263 T CB 1.082 70.025 68.868 0.125 0.000 1.039 263 T HN 0.658 nan 8.240 nan 0.000 0.530 264 T N -1.481 113.154 114.554 0.135 0.000 3.067 264 T HA 0.184 4.532 4.350 -0.004 0.000 0.257 264 T C 1.076 175.851 174.700 0.125 0.000 1.105 264 T CA -0.372 61.801 62.100 0.123 0.000 1.104 264 T CB -0.347 68.598 68.868 0.128 0.000 0.925 264 T HN 0.527 nan 8.240 nan 0.000 0.498 265 I N 3.078 123.723 120.570 0.126 0.000 2.845 265 I HA 0.051 4.219 4.170 -0.004 0.000 0.296 265 I C 0.738 176.913 176.117 0.096 0.000 1.216 265 I CA 0.230 61.596 61.300 0.109 0.000 1.438 265 I CB 0.063 38.117 38.000 0.090 0.000 1.342 265 I HN 0.278 nan 8.210 nan 0.000 0.577 266 S N 4.386 120.142 115.700 0.093 0.000 2.512 266 S HA 0.185 4.652 4.470 -0.004 0.000 0.291 266 S C 1.300 175.940 174.600 0.068 0.000 1.151 266 S CA -0.197 58.052 58.200 0.082 0.000 1.120 266 S CB 0.457 63.710 63.200 0.089 0.000 1.029 266 S HN 0.738 nan 8.310 nan 0.000 0.485 267 S N 5.259 120.994 115.700 0.058 0.000 2.380 267 S HA -0.074 4.393 4.470 -0.004 0.000 0.229 267 S C -0.934 173.696 174.600 0.050 0.000 1.043 267 S CA 1.470 59.700 58.200 0.050 0.000 1.038 267 S CB -1.802 61.421 63.200 0.039 0.000 0.872 267 S HN 0.628 nan 8.310 nan 0.000 0.456 268 P HA 0.030 nan 4.420 nan 0.000 0.216 268 P C 1.609 178.942 177.300 0.056 0.000 1.153 268 P CA 0.853 63.972 63.100 0.033 0.000 0.848 268 P CB -0.176 31.528 31.700 0.005 0.000 0.787 269 L N -1.075 120.182 121.223 0.057 0.000 2.072 269 L HA -0.175 4.163 4.340 -0.004 0.000 0.205 269 L C 2.777 179.711 176.870 0.107 0.000 1.079 269 L CA 1.310 56.198 54.840 0.079 0.000 0.752 269 L CB -0.827 41.261 42.059 0.048 0.000 0.906 269 L HN -0.035 nan 8.230 nan 0.000 0.436 270 Q N 0.544 120.395 119.800 0.085 0.000 2.050 270 Q HA -0.204 4.134 4.340 -0.004 0.000 0.202 270 Q C 2.317 178.363 176.000 0.077 0.000 0.980 270 Q CA 2.513 58.361 55.803 0.076 0.000 0.840 270 Q CB -0.265 28.511 28.738 0.064 0.000 0.898 270 Q HN 0.527 nan 8.270 nan 0.000 0.424 271 S N -0.748 115.003 115.700 0.086 0.000 2.399 271 S HA -0.146 4.322 4.470 -0.004 0.000 0.231 271 S C 1.839 176.515 174.600 0.127 0.000 1.022 271 S CA 1.048 59.300 58.200 0.086 0.000 0.983 271 S CB -0.745 62.503 63.200 0.079 0.000 0.803 271 S HN 0.477 nan 8.310 nan 0.000 0.480 272 F N 2.102 122.042 119.950 -0.015 0.000 2.187 272 F HA 0.220 4.745 4.527 -0.004 0.000 0.295 272 F C 2.350 178.132 175.800 -0.031 0.000 1.091 272 F CA 1.058 59.039 58.000 -0.032 0.000 1.308 272 F CB -0.534 38.430 39.000 -0.059 0.000 1.030 272 F HN 0.231 nan 8.300 nan 0.000 0.487 273 M N 0.291 119.855 119.600 -0.060 0.000 2.108 273 M HA -0.255 4.222 4.480 -0.004 0.000 0.257 273 M C 2.018 178.296 176.300 -0.036 0.000 1.071 273 M CA 2.070 57.304 55.300 -0.109 0.000 1.093 273 M CB -0.357 32.257 32.600 0.022 0.000 1.345 273 M HN 0.072 nan 8.290 nan 0.000 0.403 274 E N 0.227 120.423 120.200 -0.007 0.000 2.058 274 E HA -0.195 4.153 4.350 -0.004 0.000 0.194 274 E C 2.123 178.715 176.600 -0.014 0.000 0.997 274 E CA 2.291 58.697 56.400 0.010 0.000 0.801 274 E CB -0.973 28.732 29.700 0.009 0.000 0.746 274 E HN 0.784 nan 8.360 nan 0.000 0.450 275 T N -0.253 114.259 114.554 -0.069 0.000 2.821 275 T HA -0.122 4.226 4.350 -0.004 0.000 0.267 275 T C 1.868 176.497 174.700 -0.119 0.000 1.046 275 T CA 0.817 62.870 62.100 -0.078 0.000 1.139 275 T CB -0.068 68.765 68.868 -0.058 0.000 0.871 275 T HN -0.051 nan 8.240 nan 0.000 0.454 276 Q N 0.446 120.080 119.800 -0.277 0.000 2.050 276 Q HA -0.023 4.315 4.340 -0.004 0.000 0.202 276 Q C 2.356 178.498 176.000 0.236 0.000 0.980 276 Q CA 1.546 57.234 55.803 -0.191 0.000 0.840 276 Q CB -0.555 27.846 28.738 -0.562 0.000 0.898 276 Q HN 0.526 nan 8.270 nan 0.000 0.424 277 M N 1.493 121.295 119.600 0.337 0.000 2.159 277 M HA -0.148 4.329 4.480 -0.004 0.000 0.263 277 M C 0.919 177.298 176.300 0.131 0.000 1.063 277 M CA 1.656 57.129 55.300 0.288 0.000 1.110 277 M CB -0.445 32.279 32.600 0.206 0.000 1.374 277 M HN -0.020 nan 8.290 nan 0.000 0.411 278 D N 0.220 120.665 120.400 0.076 0.000 2.104 278 D HA -0.095 4.542 4.640 -0.004 0.000 0.194 278 D C 2.003 178.332 176.300 0.048 0.000 0.994 278 D CA 2.030 56.052 54.000 0.037 0.000 0.830 278 D CB -0.463 40.349 40.800 0.020 0.000 0.959 278 D HN 0.510 nan 8.370 nan 0.000 0.452 279 A N 0.117 122.978 122.820 0.068 0.000 1.930 279 A HA -0.151 4.167 4.320 -0.004 0.000 0.217 279 A C 2.047 179.717 177.584 0.144 0.000 1.175 279 A CA 0.765 52.847 52.037 0.075 0.000 0.627 279 A CB -0.841 18.190 19.000 0.050 0.000 0.815 279 A HN 0.209 nan 8.150 nan 0.000 0.443 280 F N 0.877 120.815 119.950 -0.021 0.000 2.095 280 F HA -0.204 4.321 4.527 -0.004 0.000 0.298 280 F C 2.430 178.169 175.800 -0.102 0.000 1.104 280 F CA 1.929 59.885 58.000 -0.075 0.000 1.232 280 F CB -0.858 38.036 39.000 -0.176 0.000 0.987 280 F HN 0.478 nan 8.300 nan 0.000 0.475 281 Q N -0.094 119.644 119.800 -0.104 0.000 2.123 281 Q HA -0.225 4.113 4.340 -0.004 0.000 0.199 281 Q C 2.095 178.032 176.000 -0.105 0.000 0.966 281 Q CA 1.699 57.380 55.803 -0.203 0.000 0.845 281 Q CB -0.321 28.322 28.738 -0.159 0.000 0.907 281 Q HN 0.309 nan 8.270 nan 0.000 0.439 282 E N 0.560 120.740 120.200 -0.032 0.000 2.160 282 E HA -0.184 4.164 4.350 -0.004 0.000 0.195 282 E C 1.363 177.965 176.600 0.003 0.000 0.991 282 E CA 1.511 57.905 56.400 -0.009 0.000 0.810 282 E CB 0.146 29.852 29.700 0.010 0.000 0.742 282 E HN 0.377 nan 8.360 nan 0.000 0.466 283 K N -0.683 119.724 120.400 0.012 0.000 1.991 283 K HA -0.033 4.285 4.320 -0.004 0.000 0.208 283 K C 2.136 178.752 176.600 0.027 0.000 1.038 283 K CA 1.383 57.688 56.287 0.029 0.000 0.943 283 K CB -0.293 32.245 32.500 0.062 0.000 0.736 283 K HN 0.188 nan 8.250 nan 0.000 0.440 284 V N -0.763 119.111 119.914 -0.067 0.000 2.871 284 V HA 0.007 4.124 4.120 -0.004 0.000 0.256 284 V C -0.080 175.922 176.094 -0.154 0.000 1.082 284 V CA 0.318 62.554 62.300 -0.107 0.000 1.105 284 V CB -0.616 31.074 31.823 -0.221 0.000 0.713 284 V HN 0.316 nan 8.190 nan 0.000 0.473 285 K N 1.042 121.350 120.400 -0.155 0.000 3.653 285 K HA -0.138 4.180 4.320 -0.004 0.000 0.275 285 K C 0.562 177.045 176.600 -0.195 0.000 0.962 285 K CA 1.012 57.203 56.287 -0.160 0.000 0.773 285 K CB -2.222 30.203 32.500 -0.125 0.000 1.463 285 K HN 0.916 nan 8.250 nan 0.000 0.450 286 G N 0.966 109.629 108.800 -0.228 0.000 2.406 286 G HA2 0.080 4.037 3.960 -0.004 0.000 0.251 286 G HA3 0.080 4.037 3.960 -0.004 0.000 0.251 286 G C 1.106 175.884 174.900 -0.202 0.000 1.271 286 G CA -0.338 44.640 45.100 -0.203 0.000 0.859 286 G HN 0.319 nan 8.290 nan 0.000 0.540 287 K N 0.937 121.235 120.400 -0.169 0.000 2.009 287 K HA -0.091 4.227 4.320 -0.004 0.000 0.210 287 K C -0.361 175.932 176.600 -0.512 0.000 1.049 287 K CA 1.180 57.306 56.287 -0.268 0.000 0.929 287 K CB -0.104 32.338 32.500 -0.097 0.000 0.714 287 K HN 0.553 nan 8.250 nan 0.000 0.440 288 Y N -0.856 119.359 120.300 -0.143 0.000 2.457 288 Y HA 0.406 4.954 4.550 -0.003 0.000 0.343 288 Y C -0.458 175.330 175.900 -0.186 0.000 0.994 288 Y CA -0.890 57.112 58.100 -0.163 0.000 1.031 288 Y CB 2.058 40.419 38.460 -0.164 0.000 1.246 288 Y HN -0.114 nan 8.280 nan 0.000 0.449 289 M N 2.632 122.202 119.600 -0.050 0.000 2.378 289 M HA 0.567 5.045 4.480 -0.004 0.000 0.289 289 M C -1.060 175.173 176.300 -0.112 0.000 1.136 289 M CA -0.612 54.605 55.300 -0.138 0.000 0.917 289 M CB 2.913 35.368 32.600 -0.241 0.000 1.669 289 M HN 0.707 nan 8.290 nan 0.000 0.461 290 T N -0.172 114.304 114.554 -0.130 0.000 2.909 290 T HA 0.960 5.308 4.350 -0.004 0.000 0.299 290 T C -1.181 173.482 174.700 -0.062 0.000 1.073 290 T CA -0.811 61.240 62.100 -0.082 0.000 0.999 290 T CB 2.102 70.926 68.868 -0.073 0.000 1.098 290 T HN 0.840 nan 8.240 nan 0.000 0.477 291 A N 1.759 124.602 122.820 0.038 0.000 2.449 291 A HA 0.841 5.159 4.320 -0.004 0.000 0.302 291 A C -0.363 177.330 177.584 0.182 0.000 1.048 291 A CA -0.848 51.279 52.037 0.150 0.000 0.708 291 A CB 1.835 21.050 19.000 0.357 0.000 1.274 291 A HN 0.951 nan 8.150 nan 0.000 0.410 292 T N 1.751 116.436 114.554 0.218 0.000 2.916 292 T HA 0.534 4.882 4.350 -0.004 0.000 0.298 292 T C -1.398 173.434 174.700 0.220 0.000 1.031 292 T CA -0.283 61.950 62.100 0.222 0.000 0.993 292 T CB 1.284 70.304 68.868 0.254 0.000 1.045 292 T HN 0.653 nan 8.240 nan 0.000 0.454 293 L N 4.274 125.609 121.223 0.187 0.000 2.313 293 L HA 0.820 5.158 4.340 -0.004 0.000 0.283 293 L C -1.213 175.782 176.870 0.207 0.000 1.013 293 L CA -0.447 54.500 54.840 0.177 0.000 0.816 293 L CB 1.306 43.437 42.059 0.121 0.000 1.236 293 L HN 0.492 nan 8.230 nan 0.000 0.419 294 V N 3.052 123.104 119.914 0.230 0.000 2.656 294 V HA 0.451 4.569 4.120 -0.004 0.000 0.307 294 V C -0.057 176.162 176.094 0.209 0.000 1.051 294 V CA -0.789 61.637 62.300 0.209 0.000 0.893 294 V CB 1.937 33.873 31.823 0.187 0.000 0.999 294 V HN 0.780 nan 8.190 nan 0.000 0.426 295 S N 3.430 119.218 115.700 0.146 0.000 2.429 295 S HA 0.315 4.783 4.470 -0.004 0.000 0.292 295 S C 1.425 176.030 174.600 0.009 0.000 1.183 295 S CA 0.070 58.285 58.200 0.024 0.000 1.088 295 S CB 0.762 63.964 63.200 0.003 0.000 1.018 295 S HN 1.129 nan 8.310 nan 0.000 0.511 296 A N 5.862 128.669 122.820 -0.022 0.000 2.032 296 A HA -0.100 4.218 4.320 -0.004 0.000 0.221 296 A C 2.062 179.645 177.584 -0.003 0.000 1.165 296 A CA 1.402 53.445 52.037 0.010 0.000 0.645 296 A CB -0.289 18.712 19.000 0.002 0.000 0.807 296 A HN 0.893 nan 8.150 nan 0.000 0.453 297 K N -1.252 119.123 120.400 -0.041 0.000 2.379 297 K HA 0.019 4.336 4.320 -0.004 0.000 0.194 297 K C 1.364 177.955 176.600 -0.015 0.000 1.031 297 K CA 1.239 57.506 56.287 -0.033 0.000 1.037 297 K CB 0.209 32.673 32.500 -0.061 0.000 0.824 297 K HN 0.703 nan 8.250 nan 0.000 0.516 298 T N -4.886 109.665 114.554 -0.004 0.000 2.992 298 T HA 0.201 4.549 4.350 -0.004 0.000 0.255 298 T C 1.355 176.074 174.700 0.030 0.000 0.938 298 T CA 0.435 62.540 62.100 0.008 0.000 0.895 298 T CB 0.869 69.739 68.868 0.004 0.000 1.221 298 T HN 0.184 nan 8.240 nan 0.000 0.512 299 G N 1.697 110.526 108.800 0.048 0.000 2.159 299 G HA2 -0.222 3.736 3.960 -0.004 0.000 0.256 299 G HA3 -0.222 3.736 3.960 -0.004 0.000 0.256 299 G C -0.271 174.692 174.900 0.105 0.000 0.977 299 G CA 0.078 45.224 45.100 0.077 0.000 0.652 299 G HN 0.683 nan 8.290 nan 0.000 0.531 300 E N -0.157 120.100 120.200 0.094 0.000 2.360 300 E HA 0.395 4.743 4.350 -0.004 0.000 0.269 300 E C 0.567 177.259 176.600 0.155 0.000 1.022 300 E CA -0.353 56.115 56.400 0.115 0.000 0.887 300 E CB 0.906 30.658 29.700 0.087 0.000 0.990 300 E HN 0.398 nan 8.360 nan 0.000 0.426 301 I N 5.007 125.691 120.570 0.191 0.000 2.294 301 I HA -0.036 4.132 4.170 -0.004 0.000 0.295 301 I C 1.117 177.340 176.117 0.176 0.000 1.098 301 I CA 0.046 61.468 61.300 0.203 0.000 1.277 301 I CB 0.266 38.415 38.000 0.247 0.000 1.434 301 I HN 0.506 nan 8.210 nan 0.000 0.498 302 L N 5.946 127.272 121.223 0.172 0.000 2.162 302 L HA 0.233 4.571 4.340 -0.004 0.000 0.205 302 L C 0.991 177.941 176.870 0.133 0.000 1.086 302 L CA 0.481 55.414 54.840 0.156 0.000 0.778 302 L CB -0.161 42.009 42.059 0.186 0.000 0.928 302 L HN 0.708 nan 8.230 nan 0.000 0.446 303 A N -1.200 121.700 122.820 0.134 0.000 2.547 303 A HA 0.637 4.955 4.320 -0.004 0.000 0.297 303 A C -0.808 176.853 177.584 0.128 0.000 1.056 303 A CA -0.274 51.831 52.037 0.114 0.000 0.688 303 A CB 1.837 20.892 19.000 0.093 0.000 1.282 303 A HN -0.113 nan 8.150 nan 0.000 0.400 304 T N 0.231 114.853 114.554 0.113 0.000 2.982 304 T HA 0.755 5.103 4.350 -0.004 0.000 0.321 304 T C -1.100 173.650 174.700 0.083 0.000 1.229 304 T CA 0.145 62.315 62.100 0.116 0.000 1.044 304 T CB 1.769 70.713 68.868 0.126 0.000 1.184 304 T HN 1.402 nan 8.240 nan 0.000 0.477 305 T N 2.591 117.194 114.554 0.082 0.000 2.889 305 T HA 0.683 5.031 4.350 -0.004 0.000 0.315 305 T C -2.065 172.649 174.700 0.024 0.000 1.291 305 T CA -0.587 61.540 62.100 0.044 0.000 1.028 305 T CB 1.756 70.662 68.868 0.063 0.000 1.235 305 T HN 0.896 nan 8.240 nan 0.000 0.491 306 Q N 2.647 122.443 119.800 -0.007 0.000 2.379 306 Q HA 0.718 5.056 4.340 -0.004 0.000 0.278 306 Q C -1.362 174.627 176.000 -0.020 0.000 1.068 306 Q CA -1.253 54.538 55.803 -0.019 0.000 0.816 306 Q CB 1.791 30.514 28.738 -0.024 0.000 1.387 306 Q HN 0.345 nan 8.270 nan 0.000 0.413 307 R N 1.555 122.032 120.500 -0.040 0.000 2.664 307 R HA 0.584 4.922 4.340 -0.004 0.000 0.286 307 R C -2.588 173.660 176.300 -0.086 0.000 0.967 307 R CA -2.178 53.893 56.100 -0.048 0.000 0.933 307 R CB 1.210 31.457 30.300 -0.088 0.000 1.146 307 R HN 0.580 nan 8.270 nan 0.000 0.468 308 P HA 0.181 nan 4.420 nan 0.000 0.274 308 P C -0.214 177.217 177.300 0.219 0.000 1.231 308 P CA -0.099 62.994 63.100 -0.011 0.000 0.790 308 P CB 0.832 32.480 31.700 -0.087 0.000 0.951 309 T N 0.527 115.298 114.554 0.362 0.000 2.831 309 T HA 0.821 5.168 4.350 -0.004 0.000 0.287 309 T C -1.505 173.404 174.700 0.348 0.000 1.070 309 T CA -0.631 61.669 62.100 0.335 0.000 1.010 309 T CB 0.411 69.295 68.868 0.027 0.000 1.264 309 T HN 0.279 nan 8.240 nan 0.000 0.532 310 F N -0.258 119.740 119.950 0.080 0.000 2.650 310 F HA 0.694 5.218 4.527 -0.004 0.000 0.320 310 F C -0.787 175.015 175.800 0.003 0.000 1.091 310 F CA -1.317 56.663 58.000 -0.033 0.000 0.962 310 F CB 0.810 39.710 39.000 -0.166 0.000 1.363 310 F HN 0.339 nan 8.300 nan 0.000 0.482 311 D N 1.142 121.657 120.400 0.192 0.000 2.316 311 D HA 0.372 5.010 4.640 -0.004 0.000 0.245 311 D C 0.872 177.341 176.300 0.283 0.000 1.171 311 D CA 0.177 54.249 54.000 0.120 0.000 0.856 311 D CB 1.917 42.770 40.800 0.088 0.000 1.090 311 D HN 0.816 nan 8.370 nan 0.000 0.476 312 A N 4.006 126.956 122.820 0.216 0.000 1.972 312 A HA -0.191 4.127 4.320 -0.004 0.000 0.219 312 A C 1.775 179.472 177.584 0.188 0.000 1.169 312 A CA 1.442 53.677 52.037 0.329 0.000 0.635 312 A CB -0.138 18.992 19.000 0.217 0.000 0.810 312 A HN 0.628 nan 8.150 nan 0.000 0.446 313 D N -0.556 119.914 120.400 0.115 0.000 2.084 313 D HA -0.126 4.512 4.640 -0.004 0.000 0.196 313 D C 2.163 178.502 176.300 0.065 0.000 0.985 313 D CA 2.307 56.352 54.000 0.075 0.000 0.826 313 D CB -0.106 40.725 40.800 0.052 0.000 0.978 313 D HN 0.455 nan 8.370 nan 0.000 0.456 314 T N -3.030 111.564 114.554 0.066 0.000 3.081 314 T HA 0.128 4.476 4.350 -0.004 0.000 0.250 314 T C 0.915 175.638 174.700 0.039 0.000 1.100 314 T CA 0.134 62.261 62.100 0.045 0.000 1.038 314 T CB 0.133 69.023 68.868 0.038 0.000 0.962 314 T HN 0.016 nan 8.240 nan 0.000 0.516 315 K N 0.175 120.615 120.400 0.067 0.000 3.529 315 K HA -0.181 4.137 4.320 -0.004 0.000 0.313 315 K C 0.136 176.740 176.600 0.006 0.000 1.316 315 K CA 1.218 57.519 56.287 0.023 0.000 0.988 315 K CB -1.891 30.585 32.500 -0.041 0.000 1.252 315 K HN 0.825 nan 8.250 nan 0.000 0.438 316 E N 0.577 120.802 120.200 0.042 0.000 2.417 316 E HA 0.211 4.559 4.350 -0.004 0.000 0.261 316 E C 1.186 177.820 176.600 0.056 0.000 1.000 316 E CA 1.210 57.628 56.400 0.030 0.000 0.919 316 E CB 0.080 29.801 29.700 0.035 0.000 0.955 316 E HN 0.398 nan 8.360 nan 0.000 0.455 317 G N 4.495 113.300 108.800 0.008 0.000 2.352 317 G HA2 -0.228 3.730 3.960 -0.004 0.000 0.204 317 G HA3 -0.228 3.730 3.960 -0.004 0.000 0.204 317 G C 0.361 175.148 174.900 -0.187 0.000 1.004 317 G CA -0.103 45.004 45.100 0.011 0.000 0.648 317 G HN 0.591 nan 8.290 nan 0.000 0.491 318 I N 3.998 124.383 120.570 -0.307 0.000 2.453 318 I HA 0.271 4.439 4.170 -0.004 0.000 0.300 318 I C 1.381 177.347 176.117 -0.252 0.000 1.159 318 I CA 0.724 61.706 61.300 -0.529 0.000 1.379 318 I CB 0.017 37.698 38.000 -0.531 0.000 1.460 318 I HN 0.372 nan 8.210 nan 0.000 0.601 319 T N 0.470 114.956 114.554 -0.114 0.000 2.897 319 T HA 0.290 4.638 4.350 -0.004 0.000 0.278 319 T C 0.976 175.718 174.700 0.071 0.000 0.981 319 T CA -0.738 61.382 62.100 0.032 0.000 0.973 319 T CB 1.895 70.838 68.868 0.125 0.000 1.092 319 T HN 0.491 nan 8.240 nan 0.000 0.543 320 E N 0.637 120.866 120.200 0.049 0.000 2.031 320 E HA -0.145 4.203 4.350 -0.004 0.000 0.193 320 E C 1.013 177.669 176.600 0.094 0.000 0.994 320 E CA 1.647 58.070 56.400 0.040 0.000 0.800 320 E CB -0.199 29.510 29.700 0.016 0.000 0.752 320 E HN 0.880 nan 8.360 nan 0.000 0.447 321 D N -0.258 120.208 120.400 0.111 0.000 2.395 321 D HA -0.073 4.565 4.640 -0.004 0.000 0.250 321 D C -0.364 176.039 176.300 0.172 0.000 1.203 321 D CA -0.003 54.064 54.000 0.112 0.000 0.872 321 D CB -0.752 40.090 40.800 0.070 0.000 0.941 321 D HN -0.013 nan 8.370 nan 0.000 0.504 322 F N 1.311 121.312 119.950 0.084 0.000 2.375 322 F HA 0.236 4.761 4.527 -0.004 0.000 0.362 322 F C 0.061 176.004 175.800 0.239 0.000 1.129 322 F CA -1.048 57.049 58.000 0.161 0.000 1.154 322 F CB 0.618 39.730 39.000 0.186 0.000 1.205 322 F HN -0.234 nan 8.300 nan 0.000 0.513 323 V N 6.673 126.582 119.914 -0.008 0.000 2.585 323 V HA -0.181 3.937 4.120 -0.004 0.000 0.296 323 V C 0.159 176.367 176.094 0.190 0.000 1.035 323 V CA -0.034 62.325 62.300 0.099 0.000 1.084 323 V CB 0.597 32.461 31.823 0.067 0.000 0.953 323 V HN 0.819 nan 8.190 nan 0.000 0.483 324 W N 6.830 128.155 121.300 0.042 0.000 1.864 324 W HA 0.413 5.070 4.660 -0.004 0.000 0.296 324 W C -0.160 176.377 176.519 0.030 0.000 0.794 324 W CA -0.668 56.739 57.345 0.102 0.000 2.180 324 W CB 0.340 29.872 29.460 0.120 0.000 2.332 324 W HN 0.488 nan 8.180 nan 0.000 0.417 325 R N 1.810 122.257 120.500 -0.087 0.000 2.621 325 R HA 0.125 4.462 4.340 -0.004 0.000 0.284 325 R C -0.790 175.330 176.300 -0.300 0.000 0.998 325 R CA -0.711 55.263 56.100 -0.209 0.000 0.895 325 R CB 1.763 31.940 30.300 -0.205 0.000 1.195 325 R HN 0.149 nan 8.270 nan 0.000 0.450 326 D N 3.486 123.654 120.400 -0.388 0.000 2.338 326 D HA 0.084 4.722 4.640 -0.004 0.000 0.255 326 D C 1.289 177.351 176.300 -0.396 0.000 1.237 326 D CA -0.023 53.767 54.000 -0.349 0.000 0.883 326 D CB 0.713 41.326 40.800 -0.313 0.000 1.087 326 D HN 0.480 nan 8.370 nan 0.000 0.485 327 I N 3.767 124.189 120.570 -0.246 0.000 2.454 327 I HA -0.254 3.914 4.170 -0.004 0.000 0.254 327 I C 2.273 178.308 176.117 -0.136 0.000 1.156 327 I CA 0.281 61.443 61.300 -0.230 0.000 1.433 327 I CB -0.093 37.790 38.000 -0.194 0.000 1.082 327 I HN 0.409 nan 8.210 nan 0.000 0.432 328 L N 1.041 122.250 121.223 -0.022 0.000 2.079 328 L HA -0.239 4.099 4.340 -0.004 0.000 0.210 328 L C 1.973 178.956 176.870 0.188 0.000 1.081 328 L CA 2.082 57.007 54.840 0.142 0.000 0.752 328 L CB -0.379 41.840 42.059 0.267 0.000 0.896 328 L HN 0.538 nan 8.230 nan 0.000 0.433 329 Y N -4.127 116.145 120.300 -0.047 0.000 2.666 329 Y HA 0.437 4.984 4.550 -0.005 0.000 0.260 329 Y C 0.815 176.637 175.900 -0.129 0.000 1.089 329 Y CA -0.687 57.380 58.100 -0.055 0.000 1.246 329 Y CB -0.704 37.765 38.460 0.015 0.000 1.353 329 Y HN 0.155 nan 8.280 nan 0.000 0.558 330 Q N 1.334 120.691 119.800 -0.737 0.000 2.263 330 Q HA 0.457 4.795 4.340 -0.004 0.000 0.337 330 Q C -0.629 174.541 176.000 -1.383 0.000 0.906 330 Q CA -0.311 54.744 55.803 -1.246 0.000 1.124 330 Q CB 1.122 29.230 28.738 -1.050 0.000 1.255 330 Q HN 0.219 nan 8.270 nan 0.000 0.435 331 S N 0.742 116.022 115.700 -0.701 0.000 2.603 331 S HA 0.361 4.829 4.470 -0.004 0.000 0.274 331 S C -1.598 173.079 174.600 0.128 0.000 1.168 331 S CA -0.738 57.311 58.200 -0.253 0.000 0.963 331 S CB 0.717 63.801 63.200 -0.193 0.000 1.078 331 S HN 0.246 nan 8.310 nan 0.000 0.477 332 N N 4.021 122.861 118.700 0.234 0.000 2.437 332 N HA 0.490 5.228 4.740 -0.004 0.000 0.259 332 N C -1.154 174.483 175.510 0.211 0.000 0.983 332 N CA -0.120 53.056 53.050 0.211 0.000 0.937 332 N CB 1.079 39.675 38.487 0.182 0.000 1.122 332 N HN 0.697 nan 8.380 nan 0.000 0.499 333 Y N -1.421 118.898 120.300 0.033 0.000 2.534 333 Y HA 0.467 5.015 4.550 -0.003 0.000 0.345 333 Y C -0.459 175.456 175.900 0.026 0.000 1.031 333 Y CA -1.290 56.821 58.100 0.019 0.000 1.022 333 Y CB 0.795 39.258 38.460 0.004 0.000 1.292 333 Y HN 0.207 nan 8.280 nan 0.000 0.459 334 E N 5.297 125.508 120.200 0.018 0.000 2.265 334 E HA 0.114 4.462 4.350 -0.004 0.000 0.272 334 E C -1.799 174.800 176.600 -0.001 0.000 1.067 334 E CA -1.713 54.654 56.400 -0.055 0.000 0.900 334 E CB 0.949 30.676 29.700 0.044 0.000 1.017 334 E HN 0.525 nan 8.360 nan 0.000 0.431 335 P HA -0.112 nan 4.420 nan 0.000 0.223 335 P C 0.809 178.194 177.300 0.141 0.000 1.151 335 P CA 1.142 64.267 63.100 0.042 0.000 0.787 335 P CB 0.271 31.909 31.700 -0.104 0.000 0.788 336 G N 0.203 109.035 108.800 0.052 0.000 2.562 336 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.250 336 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.250 336 G C 1.054 176.000 174.900 0.077 0.000 1.269 336 G CA 0.257 45.393 45.100 0.060 0.000 0.919 336 G HN 0.151 nan 8.290 nan 0.000 0.574 337 S N 0.415 116.156 115.700 0.069 0.000 2.442 337 S HA -0.126 4.342 4.470 -0.004 0.000 0.236 337 S C 2.646 177.289 174.600 0.071 0.000 1.007 337 S CA 2.669 60.905 58.200 0.059 0.000 0.965 337 S CB -0.641 62.549 63.200 -0.017 0.000 0.773 337 S HN 1.719 nan 8.310 nan 0.000 0.504 338 T N -0.161 114.472 114.554 0.133 0.000 2.929 338 T HA -0.073 4.275 4.350 -0.004 0.000 0.271 338 T C 1.566 176.382 174.700 0.194 0.000 1.085 338 T CA 1.126 63.360 62.100 0.224 0.000 1.125 338 T CB -0.460 68.652 68.868 0.406 0.000 0.874 338 T HN 0.245 nan 8.240 nan 0.000 0.494 339 M N 1.216 120.870 119.600 0.090 0.000 2.358 339 M HA 0.129 4.607 4.480 -0.004 0.000 0.264 339 M C 1.906 178.245 176.300 0.065 0.000 1.064 339 M CA 1.215 56.517 55.300 0.004 0.000 1.093 339 M CB -0.573 31.984 32.600 -0.072 0.000 1.401 339 M HN 0.180 nan 8.290 nan 0.000 0.440 340 K N -1.087 119.381 120.400 0.113 0.000 2.152 340 K HA -0.127 4.190 4.320 -0.004 0.000 0.206 340 K C 1.767 178.558 176.600 0.319 0.000 1.048 340 K CA 1.470 57.861 56.287 0.174 0.000 0.933 340 K CB -0.437 32.135 32.500 0.119 0.000 0.721 340 K HN 0.234 nan 8.250 nan 0.000 0.447 341 V N 1.115 121.232 119.914 0.338 0.000 2.250 341 V HA -0.328 3.790 4.120 -0.004 0.000 0.250 341 V C 2.208 178.365 176.094 0.103 0.000 1.060 341 V CA 1.899 64.389 62.300 0.317 0.000 1.030 341 V CB -0.345 31.689 31.823 0.353 0.000 0.643 341 V HN 0.316 nan 8.190 nan 0.000 0.445 342 M N -1.557 118.045 119.600 0.005 0.000 2.099 342 M HA -0.099 4.379 4.480 -0.004 0.000 0.262 342 M C 2.045 178.348 176.300 0.005 0.000 1.067 342 M CA 1.947 57.149 55.300 -0.164 0.000 1.124 342 M CB -0.798 31.526 32.600 -0.460 0.000 1.353 342 M HN 0.373 nan 8.290 nan 0.000 0.410 343 M N -0.138 119.481 119.600 0.032 0.000 2.080 343 M HA -0.184 4.294 4.480 -0.004 0.000 0.260 343 M C 1.882 178.060 176.300 -0.204 0.000 1.068 343 M CA 1.751 56.939 55.300 -0.187 0.000 1.109 343 M CB -0.719 31.662 32.600 -0.366 0.000 1.342 343 M HN 0.265 nan 8.290 nan 0.000 0.405 344 L N 0.476 121.603 121.223 -0.159 0.000 1.989 344 L HA -0.072 4.266 4.340 -0.004 0.000 0.211 344 L C 2.388 179.033 176.870 -0.375 0.000 1.071 344 L CA 2.456 57.078 54.840 -0.363 0.000 0.749 344 L CB -1.471 40.251 42.059 -0.563 0.000 0.890 344 L HN 0.384 nan 8.230 nan 0.000 0.431 345 A N -0.532 122.163 122.820 -0.209 0.000 1.908 345 A HA -0.167 4.151 4.320 -0.004 0.000 0.218 345 A C 2.451 179.955 177.584 -0.133 0.000 1.181 345 A CA 2.146 54.115 52.037 -0.114 0.000 0.627 345 A CB -1.278 17.761 19.000 0.065 0.000 0.818 345 A HN 0.620 nan 8.150 nan 0.000 0.445 346 A N -0.329 122.388 122.820 -0.173 0.000 1.933 346 A HA 0.169 4.486 4.320 -0.004 0.000 0.218 346 A C 2.476 179.773 177.584 -0.478 0.000 1.175 346 A CA 2.061 53.761 52.037 -0.563 0.000 0.628 346 A CB -0.923 17.786 19.000 -0.485 0.000 0.814 346 A HN 1.082 nan 8.150 nan 0.000 0.444 347 A N -0.271 122.373 122.820 -0.294 0.000 1.969 347 A HA 0.008 4.326 4.320 -0.004 0.000 0.218 347 A C 2.072 179.605 177.584 -0.084 0.000 1.169 347 A CA 1.391 53.321 52.037 -0.178 0.000 0.635 347 A CB -0.518 18.378 19.000 -0.173 0.000 0.810 347 A HN 0.498 nan 8.150 nan 0.000 0.445 348 I N -0.563 119.914 120.570 -0.155 0.000 2.286 348 I HA -0.192 3.976 4.170 -0.004 0.000 0.245 348 I C 2.191 178.309 176.117 0.003 0.000 1.104 348 I CA 1.755 63.028 61.300 -0.045 0.000 1.397 348 I CB -0.351 37.575 38.000 -0.124 0.000 1.072 348 I HN 0.354 nan 8.210 nan 0.000 0.417 349 D N 0.916 121.302 120.400 -0.024 0.000 2.178 349 D HA -0.242 4.396 4.640 -0.004 0.000 0.201 349 D C 1.877 178.249 176.300 0.120 0.000 0.980 349 D CA 1.098 55.133 54.000 0.057 0.000 0.842 349 D CB -0.039 40.820 40.800 0.098 0.000 0.948 349 D HN 0.127 nan 8.370 nan 0.000 0.472 350 N N 0.151 118.910 118.700 0.099 0.000 2.494 350 N HA -0.129 4.609 4.740 -0.004 0.000 0.182 350 N C 0.070 175.640 175.510 0.100 0.000 1.076 350 N CA 0.494 53.644 53.050 0.167 0.000 0.908 350 N CB -0.022 38.577 38.487 0.187 0.000 0.967 350 N HN 0.060 nan 8.380 nan 0.000 0.449 351 N N -0.810 117.933 118.700 0.073 0.000 2.776 351 N HA -0.164 4.573 4.740 -0.004 0.000 0.249 351 N C -1.015 174.518 175.510 0.039 0.000 1.111 351 N CA 1.291 54.377 53.050 0.059 0.000 0.711 351 N CB -1.850 36.667 38.487 0.050 0.000 1.065 351 N HN 0.426 nan 8.380 nan 0.000 0.556 352 T N -2.742 111.836 114.554 0.039 0.000 3.483 352 T HA 0.403 4.750 4.350 -0.004 0.000 0.258 352 T C -0.494 174.207 174.700 0.002 0.000 1.013 352 T CA -0.630 61.466 62.100 -0.006 0.000 1.078 352 T CB -0.692 68.167 68.868 -0.015 0.000 1.111 352 T HN 0.237 nan 8.240 nan 0.000 0.538 353 F N 3.378 123.238 119.950 -0.149 0.000 2.676 353 F HA 0.533 5.058 4.527 -0.003 0.000 0.371 353 F C -2.683 173.038 175.800 -0.131 0.000 1.141 353 F CA -2.705 55.185 58.000 -0.184 0.000 1.133 353 F CB 1.898 40.816 39.000 -0.138 0.000 1.376 353 F HN 0.030 nan 8.300 nan 0.000 0.491 354 P HA 0.264 nan 4.420 nan 0.000 0.241 354 P C 0.991 177.925 177.300 -0.610 0.000 1.780 354 P CA -0.050 62.782 63.100 -0.447 0.000 1.111 354 P CB 0.801 32.362 31.700 -0.232 0.000 1.852 355 G N 2.858 111.023 108.800 -1.058 0.000 2.547 355 G HA2 -0.300 3.658 3.960 -0.004 0.000 0.221 355 G HA3 -0.300 3.658 3.960 -0.004 0.000 0.221 355 G C 1.492 176.261 174.900 -0.218 0.000 1.140 355 G CA 0.958 45.541 45.100 -0.861 0.000 0.760 355 G HN 0.495 nan 8.290 nan 0.000 0.583 356 G N -0.071 108.641 108.800 -0.147 0.000 2.421 356 G HA2 0.030 3.988 3.960 -0.004 0.000 0.217 356 G HA3 0.030 3.988 3.960 -0.004 0.000 0.217 356 G C 0.745 175.644 174.900 -0.002 0.000 1.143 356 G CA 0.445 45.514 45.100 -0.052 0.000 0.784 356 G HN 0.549 nan 8.290 nan 0.000 0.541 357 E N 0.219 120.452 120.200 0.054 0.000 2.437 357 E HA 0.222 4.570 4.350 -0.004 0.000 0.263 357 E C -0.542 176.143 176.600 0.142 0.000 1.030 357 E CA -0.332 56.154 56.400 0.144 0.000 0.934 357 E CB 0.720 30.558 29.700 0.231 0.000 0.943 357 E HN -0.033 nan 8.360 nan 0.000 0.444 358 V N 5.071 124.995 119.914 0.017 0.000 2.612 358 V HA 0.453 4.571 4.120 -0.004 0.000 0.301 358 V C -0.227 175.757 176.094 -0.182 0.000 1.046 358 V CA -0.383 61.805 62.300 -0.187 0.000 0.946 358 V CB 0.802 32.516 31.823 -0.180 0.000 1.003 358 V HN 0.592 nan 8.190 nan 0.000 0.459 359 F N 1.253 120.933 119.950 -0.450 0.000 2.650 359 F HA 0.628 5.153 4.527 -0.003 0.000 0.320 359 F C -0.636 175.009 175.800 -0.258 0.000 1.091 359 F CA -1.136 56.637 58.000 -0.379 0.000 0.962 359 F CB 1.742 40.353 39.000 -0.649 0.000 1.363 359 F HN 0.357 nan 8.300 nan 0.000 0.482 360 N N 0.726 119.460 118.700 0.056 0.000 2.421 360 N HA 0.164 4.902 4.740 -0.004 0.000 0.285 360 N C 0.082 175.679 175.510 0.145 0.000 1.027 360 N CA 0.124 53.168 53.050 -0.011 0.000 0.918 360 N CB 1.922 40.409 38.487 0.000 0.000 1.152 360 N HN 0.843 nan 8.380 nan 0.000 0.485 361 S N 0.977 116.700 115.700 0.038 0.000 2.710 361 S HA 0.114 4.582 4.470 -0.004 0.000 0.224 361 S C 0.443 175.062 174.600 0.033 0.000 0.948 361 S CA -0.504 57.759 58.200 0.106 0.000 0.949 361 S CB -0.172 63.055 63.200 0.046 0.000 0.778 361 S HN 0.355 nan 8.310 nan 0.000 0.498 362 S N 2.628 118.340 115.700 0.020 0.000 2.579 362 S HA 0.125 4.593 4.470 -0.004 0.000 0.275 362 S C 0.314 174.919 174.600 0.009 0.000 1.345 362 S CA -0.510 57.692 58.200 0.003 0.000 1.031 362 S CB 0.272 63.473 63.200 0.001 0.000 0.892 362 S HN 0.612 nan 8.310 nan 0.000 0.529 363 E N 0.920 121.120 120.200 -0.000 0.000 2.508 363 E HA -0.016 4.332 4.350 -0.004 0.000 0.266 363 E C -0.723 175.884 176.600 0.013 0.000 1.010 363 E CA 0.427 56.828 56.400 0.002 0.000 0.955 363 E CB 0.179 29.883 29.700 0.006 0.000 0.946 363 E HN 0.362 nan 8.360 nan 0.000 0.454 364 L N 2.729 123.961 121.223 0.015 0.000 2.322 364 L HA 0.342 4.680 4.340 -0.004 0.000 0.281 364 L C 0.081 176.972 176.870 0.036 0.000 1.014 364 L CA -0.738 54.118 54.840 0.027 0.000 0.815 364 L CB 1.311 43.388 42.059 0.030 0.000 1.247 364 L HN 0.329 nan 8.230 nan 0.000 0.421 365 K N 4.580 125.001 120.400 0.036 0.000 2.211 365 K HA 0.623 4.941 4.320 -0.004 0.000 0.275 365 K C -0.962 175.665 176.600 0.044 0.000 1.024 365 K CA -0.308 56.002 56.287 0.040 0.000 0.887 365 K CB 1.779 34.299 32.500 0.033 0.000 1.084 365 K HN 0.435 nan 8.250 nan 0.000 0.463 366 I N 2.764 123.365 120.570 0.052 0.000 2.478 366 I HA 0.200 4.368 4.170 -0.004 0.000 0.287 366 I C 0.524 176.671 176.117 0.050 0.000 1.042 366 I CA -0.211 61.120 61.300 0.053 0.000 1.067 366 I CB 1.734 39.773 38.000 0.064 0.000 1.233 366 I HN 0.931 nan 8.210 nan 0.000 0.431 367 A N 5.526 128.370 122.820 0.041 0.000 5.324 367 A HA -0.332 3.986 4.320 -0.004 0.000 0.337 367 A C 1.133 178.739 177.584 0.035 0.000 1.730 367 A CA 2.058 54.116 52.037 0.035 0.000 0.711 367 A CB -1.229 17.791 19.000 0.034 0.000 1.434 367 A HN 0.921 nan 8.150 nan 0.000 0.400 368 D N 0.681 121.103 120.400 0.036 0.000 2.342 368 D HA 0.565 5.202 4.640 -0.004 0.000 0.221 368 D C 0.317 176.644 176.300 0.045 0.000 1.101 368 D CA 1.037 55.058 54.000 0.035 0.000 0.837 368 D CB -0.569 40.248 40.800 0.027 0.000 0.938 368 D HN 1.210 nan 8.370 nan 0.000 0.508 369 A N -0.377 122.476 122.820 0.056 0.000 2.387 369 A HA 0.762 5.080 4.320 -0.004 0.000 0.303 369 A C -0.519 177.110 177.584 0.076 0.000 1.145 369 A CA -0.608 51.474 52.037 0.075 0.000 0.801 369 A CB 1.566 20.622 19.000 0.095 0.000 1.342 369 A HN 0.043 nan 8.150 nan 0.000 0.440 370 T N 1.699 116.306 114.554 0.088 0.000 2.881 370 T HA 0.453 4.801 4.350 -0.004 0.000 0.291 370 T C -0.713 174.037 174.700 0.083 0.000 0.990 370 T CA -0.229 61.915 62.100 0.073 0.000 0.976 370 T CB 0.759 69.660 68.868 0.055 0.000 0.970 370 T HN 0.394 nan 8.240 nan 0.000 0.438 371 I N 3.688 124.295 120.570 0.063 0.000 2.297 371 I HA 0.400 4.568 4.170 -0.004 0.000 0.291 371 I C 0.584 176.668 176.117 -0.054 0.000 1.033 371 I CA -0.376 60.930 61.300 0.011 0.000 1.253 371 I CB 0.253 38.270 38.000 0.029 0.000 1.396 371 I HN 0.431 nan 8.210 nan 0.000 0.476 372 R N 3.583 124.033 120.500 -0.084 0.000 2.562 372 R HA 0.411 4.749 4.340 -0.004 0.000 0.298 372 R C -0.814 175.421 176.300 -0.108 0.000 0.961 372 R CA -0.889 55.170 56.100 -0.069 0.000 0.881 372 R CB 2.008 32.296 30.300 -0.021 0.000 1.159 372 R HN 0.432 nan 8.270 nan 0.000 0.450 373 D N 1.764 122.113 120.400 -0.086 0.000 2.329 373 D HA 0.002 4.639 4.640 -0.004 0.000 0.246 373 D C 1.095 177.359 176.300 -0.060 0.000 1.111 373 D CA -0.268 53.684 54.000 -0.079 0.000 0.941 373 D CB 0.532 41.277 40.800 -0.091 0.000 1.169 373 D HN 0.580 nan 8.370 nan 0.000 0.441 374 W N 1.366 122.616 121.300 -0.083 0.000 2.425 374 W HA -0.089 4.568 4.660 -0.004 0.000 0.277 374 W C 0.470 176.972 176.519 -0.029 0.000 1.231 374 W CA 0.899 58.197 57.345 -0.078 0.000 1.248 374 W CB -0.502 28.883 29.460 -0.125 0.000 1.117 374 W HN 0.266 nan 8.180 nan 0.000 0.568 375 D N 0.839 120.802 120.400 -0.729 0.000 2.366 375 D HA -0.055 4.583 4.640 -0.004 0.000 0.205 375 D C 1.887 178.020 176.300 -0.278 0.000 1.022 375 D CA 0.400 54.030 54.000 -0.617 0.000 0.868 375 D CB -0.906 39.276 40.800 -1.030 0.000 0.953 375 D HN 0.143 nan 8.370 nan 0.000 0.514 376 V N 0.561 120.345 119.914 -0.217 0.000 3.217 376 V HA -0.024 4.094 4.120 -0.004 0.000 0.264 376 V C 1.709 177.767 176.094 -0.060 0.000 1.135 376 V CA 1.146 63.378 62.300 -0.113 0.000 1.142 376 V CB -0.662 31.108 31.823 -0.089 0.000 0.754 376 V HN 0.182 nan 8.190 nan 0.000 0.484 377 N N -0.193 118.481 118.700 -0.043 0.000 2.332 377 N HA -0.008 4.730 4.740 -0.004 0.000 0.190 377 N C 1.680 177.213 175.510 0.038 0.000 1.117 377 N CA 0.400 53.455 53.050 0.008 0.000 0.883 377 N CB 0.469 38.973 38.487 0.028 0.000 1.089 377 N HN 0.500 nan 8.380 nan 0.000 0.480 378 E N -0.481 119.747 120.200 0.047 0.000 2.299 378 E HA 0.089 4.436 4.350 -0.004 0.000 0.193 378 E C 0.102 176.728 176.600 0.042 0.000 0.998 378 E CA 0.617 57.063 56.400 0.076 0.000 0.851 378 E CB 0.097 29.883 29.700 0.143 0.000 0.795 378 E HN 0.360 nan 8.360 nan 0.000 0.492 379 G N 0.866 109.670 108.800 0.006 0.000 2.145 379 G HA2 -0.188 3.770 3.960 -0.004 0.000 0.176 379 G HA3 -0.188 3.770 3.960 -0.004 0.000 0.176 379 G C 0.553 175.442 174.900 -0.018 0.000 1.013 379 G CA 0.265 45.363 45.100 -0.004 0.000 0.689 379 G HN 0.239 nan 8.290 nan 0.000 0.506 380 L N -0.368 120.828 121.223 -0.045 0.000 2.585 380 L HA 0.438 4.776 4.340 -0.004 0.000 0.226 380 L C 1.132 177.952 176.870 -0.083 0.000 1.113 380 L CA 1.014 55.819 54.840 -0.059 0.000 0.876 380 L CB 0.464 42.477 42.059 -0.077 0.000 1.072 380 L HN 0.391 nan 8.230 nan 0.000 0.468 381 T N -1.032 113.470 114.554 -0.087 0.000 2.663 381 T HA 0.492 4.840 4.350 -0.004 0.000 0.305 381 T C -1.083 173.574 174.700 -0.072 0.000 1.660 381 T CA 0.101 62.149 62.100 -0.086 0.000 0.976 381 T CB 1.527 70.328 68.868 -0.113 0.000 1.705 381 T HN 0.013 nan 8.240 nan 0.000 0.494 382 G N 0.031 108.793 108.800 -0.064 0.000 4.831 382 G HA2 0.542 4.500 3.960 -0.004 0.000 0.231 382 G HA3 0.542 4.500 3.960 -0.004 0.000 0.231 382 G C 0.520 175.392 174.900 -0.048 0.000 1.006 382 G CA 0.303 45.374 45.100 -0.049 0.000 0.792 382 G HN 1.638 nan 8.290 nan 0.000 0.546 383 G N 0.309 109.074 108.800 -0.058 0.000 2.859 383 G HA2 -0.141 3.817 3.960 -0.004 0.000 0.251 383 G HA3 -0.141 3.817 3.960 -0.004 0.000 0.251 383 G C -0.118 174.736 174.900 -0.076 0.000 0.978 383 G CA -0.697 44.370 45.100 -0.054 0.000 1.270 383 G HN 0.627 nan 8.290 nan 0.000 0.601 384 R N 0.178 120.618 120.500 -0.101 0.000 2.546 384 R HA 0.778 5.116 4.340 -0.004 0.000 0.266 384 R C 0.940 177.124 176.300 -0.194 0.000 1.086 384 R CA -0.442 55.577 56.100 -0.135 0.000 1.160 384 R CB 0.534 30.744 30.300 -0.151 0.000 1.138 384 R HN 0.436 nan 8.270 nan 0.000 0.567 385 M N 3.382 122.849 119.600 -0.222 0.000 2.436 385 M HA 0.465 4.943 4.480 -0.004 0.000 0.331 385 M C -0.599 175.433 176.300 -0.447 0.000 1.135 385 M CA -0.426 54.676 55.300 -0.329 0.000 0.987 385 M CB 1.934 34.397 32.600 -0.227 0.000 1.687 385 M HN 0.604 nan 8.290 nan 0.000 0.445 386 M N 0.087 119.239 119.600 -0.747 0.000 2.790 386 M HA 0.480 4.957 4.480 -0.004 0.000 0.272 386 M C -0.756 174.996 176.300 -0.913 0.000 1.168 386 M CA -0.987 53.834 55.300 -0.798 0.000 0.829 386 M CB 1.773 33.845 32.600 -0.880 0.000 1.675 386 M HN 0.621 nan 8.290 nan 0.000 0.505 387 T N -1.453 112.772 114.554 -0.549 0.000 2.868 387 T HA 0.471 4.819 4.350 -0.004 0.000 0.292 387 T C 0.488 175.145 174.700 -0.071 0.000 1.028 387 T CA -0.243 61.683 62.100 -0.290 0.000 1.059 387 T CB 0.524 69.317 68.868 -0.125 0.000 0.991 387 T HN 0.509 nan 8.240 nan 0.000 0.531 388 F N 0.904 121.003 119.950 0.248 0.000 2.161 388 F HA -0.059 4.466 4.527 -0.003 0.000 0.300 388 F C 3.053 179.090 175.800 0.394 0.000 1.089 388 F CA 1.617 59.865 58.000 0.413 0.000 1.282 388 F CB -0.811 38.304 39.000 0.192 0.000 1.010 388 F HN 0.583 nan 8.300 nan 0.000 0.485 389 S N -0.416 115.538 115.700 0.423 0.000 2.356 389 S HA -0.249 4.218 4.470 -0.004 0.000 0.223 389 S C 1.899 176.679 174.600 0.299 0.000 1.032 389 S CA 1.361 59.805 58.200 0.406 0.000 1.005 389 S CB -0.492 62.872 63.200 0.274 0.000 0.867 389 S HN 0.469 nan 8.310 nan 0.000 0.449 390 Q N 0.488 120.342 119.800 0.089 0.000 2.167 390 Q HA -0.029 4.309 4.340 -0.004 0.000 0.202 390 Q C 2.487 178.502 176.000 0.026 0.000 0.970 390 Q CA 1.148 56.883 55.803 -0.113 0.000 0.855 390 Q CB -0.508 27.824 28.738 -0.677 0.000 0.911 390 Q HN 0.636 nan 8.270 nan 0.000 0.438 391 G N 0.607 109.521 108.800 0.189 0.000 2.446 391 G HA2 -0.294 3.663 3.960 -0.004 0.000 0.217 391 G HA3 -0.294 3.663 3.960 -0.004 0.000 0.217 391 G C 1.162 176.287 174.900 0.375 0.000 1.168 391 G CA 0.612 45.956 45.100 0.407 0.000 0.771 391 G HN 0.346 nan 8.290 nan 0.000 0.551 392 F N 2.446 122.550 119.950 0.257 0.000 2.069 392 F HA -0.034 4.491 4.527 -0.004 0.000 0.298 392 F C 2.856 178.772 175.800 0.194 0.000 1.113 392 F CA 1.743 59.860 58.000 0.195 0.000 1.214 392 F CB -0.398 38.700 39.000 0.163 0.000 0.978 392 F HN 0.233 nan 8.300 nan 0.000 0.474 393 A N -0.993 122.024 122.820 0.329 0.000 1.908 393 A HA -0.311 4.007 4.320 -0.004 0.000 0.218 393 A C 1.969 179.686 177.584 0.222 0.000 1.181 393 A CA 2.148 54.329 52.037 0.240 0.000 0.627 393 A CB -1.358 17.829 19.000 0.311 0.000 0.818 393 A HN 0.661 nan 8.150 nan 0.000 0.445 394 H N -0.905 118.281 119.070 0.194 0.000 2.529 394 H HA 0.131 4.685 4.556 -0.004 0.000 0.277 394 H C 0.888 176.395 175.328 0.299 0.000 0.999 394 H CA 0.848 57.075 56.048 0.297 0.000 1.256 394 H CB -0.052 29.894 29.762 0.306 0.000 1.402 394 H HN 0.368 nan 8.280 nan 0.000 0.566 395 S N -0.467 115.301 115.700 0.113 0.000 3.812 395 S HA -0.226 4.242 4.470 -0.004 0.000 0.341 395 S C 0.102 174.776 174.600 0.124 0.000 1.057 395 S CA 0.551 58.758 58.200 0.010 0.000 1.015 395 S CB -1.932 61.213 63.200 -0.092 0.000 0.893 395 S HN 0.644 nan 8.310 nan 0.000 0.476 396 S N 1.039 116.856 115.700 0.195 0.000 2.443 396 S HA 0.283 4.751 4.470 -0.004 0.000 0.284 396 S C 1.375 175.977 174.600 0.004 0.000 1.206 396 S CA -0.311 57.991 58.200 0.170 0.000 1.074 396 S CB 0.302 63.693 63.200 0.318 0.000 0.963 396 S HN 0.541 nan 8.310 nan 0.000 0.501 397 N N 4.380 122.994 118.700 -0.144 0.000 2.104 397 N HA -0.114 4.624 4.740 -0.004 0.000 0.190 397 N C 1.747 177.087 175.510 -0.284 0.000 1.024 397 N CA 1.196 53.985 53.050 -0.435 0.000 0.853 397 N CB -0.614 37.304 38.487 -0.948 0.000 1.008 397 N HN 0.497 nan 8.380 nan 0.000 0.424 398 V N 0.879 120.681 119.914 -0.186 0.000 2.295 398 V HA -0.171 3.947 4.120 -0.004 0.000 0.246 398 V C 2.475 178.411 176.094 -0.263 0.000 1.049 398 V CA 2.068 64.283 62.300 -0.142 0.000 1.024 398 V CB -1.339 30.456 31.823 -0.046 0.000 0.648 398 V HN 0.345 nan 8.190 nan 0.000 0.447 399 G N -0.078 108.443 108.800 -0.465 0.000 2.491 399 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.218 399 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.218 399 G C 1.499 176.269 174.900 -0.216 0.000 1.180 399 G CA 1.425 45.985 45.100 -0.900 0.000 0.774 399 G HN 0.340 nan 8.290 nan 0.000 0.562 400 M N 0.906 120.466 119.600 -0.066 0.000 2.213 400 M HA -0.028 4.450 4.480 -0.004 0.000 0.263 400 M C 2.616 178.887 176.300 -0.049 0.000 1.062 400 M CA 1.413 56.710 55.300 -0.004 0.000 1.105 400 M CB -1.719 30.916 32.600 0.058 0.000 1.385 400 M HN 0.185 nan 8.290 nan 0.000 0.417 401 T N 1.020 115.565 114.554 -0.014 0.000 2.857 401 T HA 0.016 4.364 4.350 -0.004 0.000 0.266 401 T C 2.057 176.737 174.700 -0.033 0.000 1.048 401 T CA 0.841 62.947 62.100 0.010 0.000 1.139 401 T CB -0.236 68.685 68.868 0.088 0.000 0.874 401 T HN 0.307 nan 8.240 nan 0.000 0.455 402 L N 0.455 121.658 121.223 -0.034 0.000 2.191 402 L HA 0.009 4.347 4.340 -0.004 0.000 0.212 402 L C 2.323 179.162 176.870 -0.052 0.000 1.103 402 L CA 0.851 55.695 54.840 0.007 0.000 0.769 402 L CB -0.584 41.530 42.059 0.091 0.000 0.908 402 L HN 0.246 nan 8.230 nan 0.000 0.438 403 L N -0.710 120.451 121.223 -0.103 0.000 2.109 403 L HA -0.153 4.185 4.340 -0.004 0.000 0.207 403 L C 2.761 179.521 176.870 -0.183 0.000 1.086 403 L CA 0.849 55.569 54.840 -0.200 0.000 0.760 403 L CB -0.448 41.508 42.059 -0.172 0.000 0.910 403 L HN 0.269 nan 8.230 nan 0.000 0.437 404 E N 0.102 120.181 120.200 -0.202 0.000 2.072 404 E HA -0.214 4.134 4.350 -0.004 0.000 0.191 404 E C 2.100 178.648 176.600 -0.087 0.000 0.985 404 E CA 1.155 57.417 56.400 -0.229 0.000 0.801 404 E CB 0.091 29.613 29.700 -0.296 0.000 0.750 404 E HN 0.449 nan 8.360 nan 0.000 0.452 405 Q N 0.492 120.260 119.800 -0.054 0.000 2.124 405 Q HA -0.123 4.215 4.340 -0.004 0.000 0.202 405 Q C 2.149 178.140 176.000 -0.014 0.000 0.977 405 Q CA 0.987 56.782 55.803 -0.012 0.000 0.850 405 Q CB -0.203 28.537 28.738 0.003 0.000 0.901 405 Q HN 0.291 nan 8.270 nan 0.000 0.429 406 K N 0.187 120.559 120.400 -0.047 0.000 2.057 406 K HA -0.066 4.252 4.320 -0.004 0.000 0.207 406 K C 2.072 178.663 176.600 -0.014 0.000 1.049 406 K CA 1.094 57.352 56.287 -0.048 0.000 0.931 406 K CB -0.107 32.326 32.500 -0.112 0.000 0.714 406 K HN 0.162 nan 8.250 nan 0.000 0.440 407 M N 0.091 119.686 119.600 -0.008 0.000 2.236 407 M HA -0.004 4.474 4.480 -0.004 0.000 0.266 407 M C 0.135 176.489 176.300 0.090 0.000 1.070 407 M CA 1.251 56.584 55.300 0.056 0.000 1.137 407 M CB 0.243 32.888 32.600 0.075 0.000 1.378 407 M HN 0.257 nan 8.290 nan 0.000 0.426 408 G N 1.344 110.189 108.800 0.074 0.000 2.764 408 G HA2 -0.211 3.746 3.960 -0.004 0.000 0.686 408 G HA3 -0.211 3.746 3.960 -0.004 0.000 0.686 408 G C -0.337 174.656 174.900 0.155 0.000 1.258 408 G CA -0.230 44.925 45.100 0.092 0.000 0.846 408 G HN 0.485 nan 8.290 nan 0.000 0.596 409 D N 0.931 121.420 120.400 0.148 0.000 2.133 409 D HA -0.206 4.432 4.640 -0.004 0.000 0.192 409 D C 2.764 179.166 176.300 0.170 0.000 1.001 409 D CA 2.613 56.727 54.000 0.190 0.000 0.844 409 D CB -0.581 40.294 40.800 0.125 0.000 0.944 409 D HN 1.065 nan 8.370 nan 0.000 0.447 410 A N 0.717 123.604 122.820 0.111 0.000 1.859 410 A HA -0.232 4.085 4.320 -0.004 0.000 0.217 410 A C 2.444 180.080 177.584 0.087 0.000 1.198 410 A CA 3.053 55.133 52.037 0.072 0.000 0.629 410 A CB -1.180 17.848 19.000 0.047 0.000 0.830 410 A HN 0.334 nan 8.150 nan 0.000 0.446 411 T N -1.486 113.148 114.554 0.133 0.000 2.746 411 T HA -0.211 4.136 4.350 -0.004 0.000 0.267 411 T C 1.685 176.583 174.700 0.330 0.000 1.039 411 T CA 1.157 63.356 62.100 0.165 0.000 1.142 411 T CB -0.499 68.497 68.868 0.213 0.000 0.866 411 T HN 0.699 nan 8.240 nan 0.000 0.444 412 W N 1.649 123.051 121.300 0.169 0.000 2.335 412 W HA -0.119 4.541 4.660 -0.001 0.000 0.311 412 W C 1.824 178.444 176.519 0.169 0.000 1.213 412 W CA 0.548 58.013 57.345 0.200 0.000 1.274 412 W CB -0.422 29.097 29.460 0.099 0.000 1.148 412 W HN 0.201 nan 8.180 nan 0.000 0.498 413 L N 0.950 122.129 121.223 -0.074 0.000 2.079 413 L HA -0.276 4.062 4.340 -0.004 0.000 0.210 413 L C 2.250 179.024 176.870 -0.160 0.000 1.081 413 L CA 2.222 56.922 54.840 -0.234 0.000 0.752 413 L CB -0.847 41.149 42.059 -0.106 0.000 0.896 413 L HN -0.022 nan 8.230 nan 0.000 0.433 414 D N -1.389 118.963 120.400 -0.081 0.000 2.117 414 D HA -0.254 4.383 4.640 -0.004 0.000 0.197 414 D C 1.979 178.190 176.300 -0.148 0.000 0.987 414 D CA 1.480 55.401 54.000 -0.132 0.000 0.829 414 D CB -0.042 40.649 40.800 -0.181 0.000 0.961 414 D HN 0.269 nan 8.370 nan 0.000 0.460 415 Y N 0.283 120.579 120.300 -0.007 0.000 2.181 415 Y HA -0.044 4.504 4.550 -0.003 0.000 0.288 415 Y C 2.235 178.196 175.900 0.102 0.000 1.146 415 Y CA 0.854 59.001 58.100 0.078 0.000 1.164 415 Y CB -0.386 38.247 38.460 0.289 0.000 0.982 415 Y HN 0.042 nan 8.280 nan 0.000 0.515 416 L N -0.222 120.980 121.223 -0.035 0.000 2.127 416 L HA -0.267 4.071 4.340 -0.004 0.000 0.211 416 L C 2.009 178.963 176.870 0.139 0.000 1.089 416 L CA 1.106 55.943 54.840 -0.006 0.000 0.757 416 L CB -0.476 41.329 42.059 -0.423 0.000 0.899 416 L HN 0.307 nan 8.230 nan 0.000 0.434 417 N N 0.169 118.875 118.700 0.010 0.000 2.171 417 N HA -0.105 4.633 4.740 -0.004 0.000 0.184 417 N C 1.917 177.407 175.510 -0.034 0.000 1.021 417 N CA 0.984 54.025 53.050 -0.016 0.000 0.854 417 N CB -0.127 38.324 38.487 -0.060 0.000 0.994 417 N HN 0.326 nan 8.380 nan 0.000 0.426 418 R N -0.171 120.291 120.500 -0.063 0.000 2.127 418 R HA -0.046 4.292 4.340 -0.004 0.000 0.238 418 R C 1.213 177.370 176.300 -0.239 0.000 1.134 418 R CA 0.971 56.971 56.100 -0.167 0.000 0.975 418 R CB -0.242 29.919 30.300 -0.231 0.000 0.865 418 R HN 0.181 nan 8.270 nan 0.000 0.447 419 F N 0.723 120.659 119.950 -0.024 0.000 2.797 419 F HA 0.140 4.665 4.527 -0.004 0.000 0.302 419 F C 0.542 176.102 175.800 -0.400 0.000 1.130 419 F CA 0.231 58.140 58.000 -0.152 0.000 1.387 419 F CB 0.184 39.176 39.000 -0.013 0.000 1.107 419 F HN -0.149 nan 8.300 nan 0.000 0.577 420 K N -0.491 119.848 120.400 -0.102 0.000 3.129 420 K HA -0.229 4.089 4.320 -0.004 0.000 0.273 420 K C -0.445 176.024 176.600 -0.218 0.000 1.123 420 K CA 0.161 56.356 56.287 -0.153 0.000 0.800 420 K CB -2.322 30.080 32.500 -0.164 0.000 1.238 420 K HN 0.168 nan 8.250 nan 0.000 0.492 421 F N 0.880 120.810 119.950 -0.033 0.000 2.459 421 F HA 0.272 4.796 4.527 -0.005 0.000 0.346 421 F C 1.917 177.671 175.800 -0.075 0.000 1.128 421 F CA 1.553 59.507 58.000 -0.077 0.000 1.268 421 F CB 0.898 39.824 39.000 -0.122 0.000 1.161 421 F HN 0.293 nan 8.300 nan 0.000 0.583 422 G N 0.874 109.752 108.800 0.130 0.000 2.267 422 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.257 422 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.257 422 G C -0.392 174.520 174.900 0.020 0.000 0.998 422 G CA 0.088 45.217 45.100 0.048 0.000 0.620 422 G HN 0.617 nan 8.290 nan 0.000 0.529 423 V N 3.328 123.243 119.914 0.002 0.000 2.398 423 V HA 0.558 4.676 4.120 -0.004 0.000 0.286 423 V C -1.520 174.565 176.094 -0.014 0.000 1.026 423 V CA -1.641 60.653 62.300 -0.010 0.000 0.868 423 V CB 1.864 33.671 31.823 -0.027 0.000 0.982 423 V HN 0.205 nan 8.190 nan 0.000 0.443 424 P HA 0.106 nan 4.420 nan 0.000 0.272 424 P C 0.947 178.255 177.300 0.014 0.000 1.230 424 P CA 0.018 63.140 63.100 0.036 0.000 0.788 424 P CB 0.755 32.508 31.700 0.089 0.000 0.949 425 T N -1.199 113.351 114.554 -0.008 0.000 2.857 425 T HA -0.120 4.228 4.350 -0.004 0.000 0.266 425 T C 0.851 175.612 174.700 0.102 0.000 1.048 425 T CA 0.177 62.270 62.100 -0.012 0.000 1.139 425 T CB -0.672 68.119 68.868 -0.127 0.000 0.874 425 T HN 0.519 nan 8.240 nan 0.000 0.455 426 R N 0.899 121.512 120.500 0.190 0.000 3.336 426 R HA -0.143 4.195 4.340 -0.004 0.000 0.260 426 R C 0.482 176.979 176.300 0.328 0.000 1.032 426 R CA 0.651 56.900 56.100 0.249 0.000 0.693 426 R CB -2.674 27.711 30.300 0.142 0.000 1.134 426 R HN 0.683 nan 8.270 nan 0.000 0.433 427 F N -1.868 118.133 119.950 0.085 0.000 2.558 427 F HA 0.299 4.824 4.527 -0.005 0.000 0.298 427 F C 1.429 177.373 175.800 0.240 0.000 1.119 427 F CA 0.836 58.913 58.000 0.129 0.000 1.451 427 F CB -0.058 39.034 39.000 0.154 0.000 1.091 427 F HN 0.247 nan 8.300 nan 0.000 0.563 428 G N 0.388 109.229 108.800 0.068 0.000 3.382 428 G HA2 -0.020 3.938 3.960 -0.004 0.000 0.214 428 G HA3 -0.020 3.938 3.960 -0.004 0.000 0.214 428 G C -0.098 174.786 174.900 -0.027 0.000 1.025 428 G CA -0.180 44.967 45.100 0.078 0.000 0.869 428 G HN 0.254 nan 8.290 nan 0.000 0.458 429 L N 3.302 124.242 121.223 -0.472 0.000 2.426 429 L HA 0.446 4.784 4.340 -0.004 0.000 0.271 429 L C 1.352 178.221 176.870 -0.001 0.000 1.169 429 L CA -0.010 54.588 54.840 -0.403 0.000 0.836 429 L CB 1.015 42.515 42.059 -0.932 0.000 1.112 429 L HN 0.388 nan 8.230 nan 0.000 0.465 430 T N -1.502 113.112 114.554 0.099 0.000 2.898 430 T HA 0.111 4.459 4.350 -0.004 0.000 0.301 430 T C 0.332 175.204 174.700 0.287 0.000 1.049 430 T CA -0.542 61.662 62.100 0.174 0.000 1.095 430 T CB 1.006 69.952 68.868 0.131 0.000 0.976 430 T HN 0.731 nan 8.240 nan 0.000 0.539 431 D N -0.033 120.517 120.400 0.248 0.000 2.739 431 D HA -0.170 4.468 4.640 -0.004 0.000 0.240 431 D C -0.192 176.333 176.300 0.374 0.000 1.114 431 D CA 0.619 54.776 54.000 0.262 0.000 0.695 431 D CB -1.002 39.932 40.800 0.223 0.000 1.078 431 D HN 0.850 nan 8.370 nan 0.000 0.434 432 E N 0.472 120.913 120.200 0.401 0.000 2.229 432 E HA 0.158 4.506 4.350 -0.004 0.000 0.283 432 E C 0.177 177.027 176.600 0.418 0.000 1.030 432 E CA -0.582 56.106 56.400 0.480 0.000 0.836 432 E CB 0.473 30.450 29.700 0.463 0.000 1.068 432 E HN 0.104 nan 8.360 nan 0.000 0.401 433 Y N 1.179 121.543 120.300 0.106 0.000 2.335 433 Y HA 0.139 4.688 4.550 -0.002 0.000 0.348 433 Y C 1.083 177.015 175.900 0.054 0.000 1.280 433 Y CA 0.002 58.136 58.100 0.057 0.000 1.504 433 Y CB 0.778 39.255 38.460 0.028 0.000 1.366 433 Y HN 0.647 nan 8.280 nan 0.000 0.621 434 A N 0.005 122.922 122.820 0.162 0.000 2.456 434 A HA 0.504 4.821 4.320 -0.004 0.000 0.237 434 A C 1.140 178.766 177.584 0.071 0.000 1.217 434 A CA 0.426 52.515 52.037 0.087 0.000 0.962 434 A CB -0.683 18.340 19.000 0.039 0.000 1.079 434 A HN 1.260 nan 8.150 nan 0.000 0.536 435 G N -0.562 108.289 108.800 0.085 0.000 2.692 435 G HA2 -0.118 3.839 3.960 -0.004 0.000 0.248 435 G HA3 -0.118 3.839 3.960 -0.004 0.000 0.248 435 G C -0.280 174.630 174.900 0.017 0.000 1.340 435 G CA 0.244 45.373 45.100 0.048 0.000 0.896 435 G HN 1.071 nan 8.290 nan 0.000 0.570 436 Q N -1.288 118.508 119.800 -0.007 0.000 2.313 436 Q HA 0.514 4.852 4.340 -0.004 0.000 0.260 436 Q C -0.329 175.643 176.000 -0.047 0.000 0.972 436 Q CA -0.847 54.943 55.803 -0.023 0.000 0.886 436 Q CB 1.231 29.951 28.738 -0.028 0.000 1.373 436 Q HN 0.718 nan 8.270 nan 0.000 0.416 437 L N 4.906 126.102 121.223 -0.045 0.000 2.461 437 L HA 0.349 4.687 4.340 -0.004 0.000 0.272 437 L C -1.764 175.058 176.870 -0.079 0.000 1.197 437 L CA -1.544 53.250 54.840 -0.077 0.000 0.836 437 L CB 0.118 42.137 42.059 -0.067 0.000 1.105 437 L HN 0.532 nan 8.230 nan 0.000 0.477 438 P HA 0.036 nan 4.420 nan 0.000 0.266 438 P C -0.581 176.692 177.300 -0.046 0.000 1.195 438 P CA -0.352 62.708 63.100 -0.067 0.000 0.768 438 P CB 0.596 32.259 31.700 -0.061 0.000 0.838 439 A N 2.372 125.172 122.820 -0.032 0.000 2.507 439 A HA -0.042 4.276 4.320 -0.004 0.000 0.235 439 A C 0.636 178.212 177.584 -0.013 0.000 1.070 439 A CA 0.070 52.093 52.037 -0.023 0.000 0.768 439 A CB -0.473 18.516 19.000 -0.019 0.000 1.011 439 A HN 0.542 nan 8.150 nan 0.000 0.502 440 D N 0.491 120.885 120.400 -0.010 0.000 2.688 440 D HA 0.248 4.885 4.640 -0.004 0.000 0.228 440 D C -0.254 176.051 176.300 0.007 0.000 1.116 440 D CA 0.219 54.218 54.000 -0.001 0.000 1.023 440 D CB -0.823 39.975 40.800 -0.004 0.000 1.100 440 D HN 0.641 nan 8.370 nan 0.000 0.487 441 N N -0.709 117.999 118.700 0.012 0.000 2.242 441 N HA 0.205 4.942 4.740 -0.004 0.000 0.292 441 N C 1.126 176.655 175.510 0.032 0.000 1.125 441 N CA -0.994 52.068 53.050 0.019 0.000 0.783 441 N CB 1.184 39.680 38.487 0.015 0.000 1.558 441 N HN 0.020 nan 8.380 nan 0.000 0.472 442 I N -1.195 119.397 120.570 0.038 0.000 2.567 442 I HA -0.145 4.023 4.170 -0.004 0.000 0.257 442 I C 0.682 176.832 176.117 0.055 0.000 1.184 442 I CA 0.765 62.095 61.300 0.050 0.000 1.451 442 I CB -0.180 37.849 38.000 0.048 0.000 1.089 442 I HN 0.356 nan 8.210 nan 0.000 0.441 443 V N 2.418 122.361 119.914 0.049 0.000 2.270 443 V HA -0.270 3.848 4.120 -0.004 0.000 0.245 443 V C 2.211 178.332 176.094 0.046 0.000 1.043 443 V CA 2.767 65.101 62.300 0.056 0.000 1.014 443 V CB -1.211 30.645 31.823 0.054 0.000 0.645 443 V HN 0.523 nan 8.190 nan 0.000 0.447 444 N N -0.166 118.552 118.700 0.030 0.000 2.216 444 N HA -0.010 4.728 4.740 -0.004 0.000 0.183 444 N C 1.805 177.325 175.510 0.016 0.000 1.017 444 N CA 1.054 54.108 53.050 0.007 0.000 0.861 444 N CB -0.142 38.344 38.487 -0.002 0.000 0.986 444 N HN 0.413 nan 8.380 nan 0.000 0.428 445 I N 1.052 121.657 120.570 0.058 0.000 2.226 445 I HA -0.243 3.925 4.170 -0.004 0.000 0.245 445 I C 2.470 178.698 176.117 0.184 0.000 1.100 445 I CA 0.829 62.215 61.300 0.144 0.000 1.374 445 I CB -0.426 37.666 38.000 0.153 0.000 1.057 445 I HN 0.163 nan 8.210 nan 0.000 0.413 446 A N 0.365 123.241 122.820 0.093 0.000 1.877 446 A HA -0.258 4.060 4.320 -0.004 0.000 0.216 446 A C 2.278 179.843 177.584 -0.033 0.000 1.186 446 A CA 1.633 53.702 52.037 0.054 0.000 0.620 446 A CB -0.647 18.401 19.000 0.081 0.000 0.822 446 A HN 0.474 nan 8.150 nan 0.000 0.443 447 Q N 0.081 119.802 119.800 -0.131 0.000 2.119 447 Q HA -0.135 4.203 4.340 -0.004 0.000 0.201 447 Q C 2.359 177.882 176.000 -0.794 0.000 0.972 447 Q CA 1.717 57.156 55.803 -0.606 0.000 0.847 447 Q CB -0.280 28.256 28.738 -0.336 0.000 0.903 447 Q HN 0.862 nan 8.270 nan 0.000 0.433 448 S N 0.486 116.033 115.700 -0.255 0.000 2.465 448 S HA -0.175 4.293 4.470 -0.004 0.000 0.241 448 S C 2.008 176.634 174.600 0.044 0.000 1.000 448 S CA 1.199 59.346 58.200 -0.088 0.000 0.964 448 S CB -0.455 62.790 63.200 0.075 0.000 0.763 448 S HN 0.433 nan 8.310 nan 0.000 0.512 449 S N 2.314 117.969 115.700 -0.076 0.000 2.400 449 S HA -0.117 4.350 4.470 -0.004 0.000 0.232 449 S C 1.311 175.876 174.600 -0.057 0.000 1.025 449 S CA 1.001 59.054 58.200 -0.244 0.000 0.993 449 S CB -1.050 61.962 63.200 -0.313 0.000 0.808 449 S HN 0.897 nan 8.310 nan 0.000 0.478 450 F N -0.727 119.201 119.950 -0.037 0.000 2.698 450 F HA 0.756 5.281 4.527 -0.002 0.000 0.304 450 F C 1.173 176.958 175.800 -0.025 0.000 1.108 450 F CA -0.641 57.340 58.000 -0.033 0.000 1.263 450 F CB -0.011 38.968 39.000 -0.035 0.000 1.013 450 F HN 0.249 nan 8.300 nan 0.000 0.532 451 G N 0.427 109.121 108.800 -0.178 0.000 2.137 451 G HA2 -0.190 3.768 3.960 -0.004 0.000 0.237 451 G HA3 -0.190 3.768 3.960 -0.004 0.000 0.237 451 G C -0.198 174.605 174.900 -0.161 0.000 1.002 451 G CA -0.078 44.939 45.100 -0.138 0.000 0.702 451 G HN 0.443 nan 8.290 nan 0.000 0.515 452 Q N -0.984 118.630 119.800 -0.310 0.000 2.351 452 Q HA 0.612 4.950 4.340 -0.004 0.000 0.273 452 Q C 1.046 176.946 176.000 -0.167 0.000 1.077 452 Q CA -0.103 55.592 55.803 -0.179 0.000 0.843 452 Q CB 1.465 30.123 28.738 -0.132 0.000 1.367 452 Q HN 1.405 nan 8.270 nan 0.000 0.449 453 G N 0.888 109.683 108.800 -0.008 0.000 2.153 453 G HA2 -0.271 3.687 3.960 -0.004 0.000 0.252 453 G HA3 -0.271 3.687 3.960 -0.004 0.000 0.252 453 G C -0.086 174.771 174.900 -0.072 0.000 0.994 453 G CA 0.761 45.848 45.100 -0.023 0.000 0.698 453 G HN 0.544 nan 8.290 nan 0.000 0.521 454 I N 0.346 120.855 120.570 -0.102 0.000 2.752 454 I HA 0.659 4.827 4.170 -0.004 0.000 0.295 454 I C -0.131 175.896 176.117 -0.150 0.000 1.219 454 I CA -0.388 60.826 61.300 -0.144 0.000 1.030 454 I CB 2.075 39.938 38.000 -0.229 0.000 1.259 454 I HN 0.355 nan 8.210 nan 0.000 0.423 455 S N 6.567 122.186 115.700 -0.135 0.000 2.532 455 S HA 0.902 5.370 4.470 -0.004 0.000 0.301 455 S C -0.705 173.798 174.600 -0.162 0.000 1.083 455 S CA -0.470 57.642 58.200 -0.147 0.000 1.025 455 S CB 1.857 65.020 63.200 -0.063 0.000 1.056 455 S HN 0.880 nan 8.310 nan 0.000 0.494 456 V N -1.158 118.590 119.914 -0.276 0.000 3.159 456 V HA 0.905 5.023 4.120 -0.004 0.000 0.308 456 V C -0.106 175.897 176.094 -0.152 0.000 1.190 456 V CA -0.555 61.630 62.300 -0.192 0.000 1.037 456 V CB 1.209 32.891 31.823 -0.235 0.000 1.060 456 V HN 1.207 nan 8.190 nan 0.000 0.437 457 T N -0.798 113.774 114.554 0.031 0.000 2.934 457 T HA 0.433 4.781 4.350 -0.004 0.000 0.283 457 T C 0.682 175.510 174.700 0.214 0.000 1.005 457 T CA -0.197 61.994 62.100 0.152 0.000 1.041 457 T CB 1.649 70.584 68.868 0.111 0.000 1.042 457 T HN 0.797 nan 8.240 nan 0.000 0.505 458 Q N 0.264 120.271 119.800 0.344 0.000 2.167 458 Q HA -0.078 4.260 4.340 -0.004 0.000 0.202 458 Q C 2.487 178.567 176.000 0.132 0.000 0.970 458 Q CA 1.785 57.808 55.803 0.368 0.000 0.855 458 Q CB -0.407 28.576 28.738 0.408 0.000 0.911 458 Q HN 1.004 nan 8.270 nan 0.000 0.438 459 T N -1.646 112.921 114.554 0.021 0.000 2.821 459 T HA -0.166 4.182 4.350 -0.004 0.000 0.267 459 T C 1.774 176.376 174.700 -0.163 0.000 1.046 459 T CA 0.939 62.952 62.100 -0.144 0.000 1.139 459 T CB -0.154 68.452 68.868 -0.436 0.000 0.871 459 T HN 0.196 nan 8.240 nan 0.000 0.454 460 Q N -0.135 119.584 119.800 -0.136 0.000 2.096 460 Q HA -0.071 4.267 4.340 -0.004 0.000 0.204 460 Q C 2.426 178.240 176.000 -0.310 0.000 0.982 460 Q CA 1.562 57.231 55.803 -0.223 0.000 0.850 460 Q CB -0.259 28.399 28.738 -0.132 0.000 0.901 460 Q HN 0.438 nan 8.270 nan 0.000 0.422 461 M N -0.195 119.267 119.600 -0.230 0.000 2.077 461 M HA -0.116 4.362 4.480 -0.004 0.000 0.261 461 M C 2.243 178.128 176.300 -0.691 0.000 1.070 461 M CA 1.351 56.339 55.300 -0.521 0.000 1.125 461 M CB -0.853 31.422 32.600 -0.542 0.000 1.339 461 M HN 0.253 nan 8.290 nan 0.000 0.409 462 I N -0.215 120.210 120.570 -0.242 0.000 2.113 462 I HA -0.391 3.777 4.170 -0.004 0.000 0.242 462 I C 2.801 178.921 176.117 0.005 0.000 1.064 462 I CA 1.607 62.943 61.300 0.061 0.000 1.320 462 I CB -0.508 37.550 38.000 0.097 0.000 1.028 462 I HN 0.352 nan 8.210 nan 0.000 0.406 463 R N 1.110 121.549 120.500 -0.101 0.000 2.082 463 R HA -0.235 4.103 4.340 -0.004 0.000 0.234 463 R C 2.398 178.655 176.300 -0.072 0.000 1.136 463 R CA 1.986 58.034 56.100 -0.086 0.000 0.935 463 R CB -0.418 29.794 30.300 -0.145 0.000 0.842 463 R HN 0.369 nan 8.270 nan 0.000 0.430 464 A N 0.477 123.178 122.820 -0.199 0.000 1.917 464 A HA -0.184 4.134 4.320 -0.004 0.000 0.219 464 A C 1.999 179.589 177.584 0.011 0.000 1.182 464 A CA 1.532 53.512 52.037 -0.096 0.000 0.633 464 A CB -0.802 17.995 19.000 -0.338 0.000 0.819 464 A HN 0.421 nan 8.150 nan 0.000 0.448 465 F N 1.218 121.174 119.950 0.009 0.000 2.161 465 F HA -0.184 4.341 4.527 -0.002 0.000 0.300 465 F C 2.959 178.794 175.800 0.058 0.000 1.089 465 F CA 1.613 59.627 58.000 0.023 0.000 1.282 465 F CB -1.409 37.582 39.000 -0.015 0.000 1.010 465 F HN 0.429 nan 8.300 nan 0.000 0.485 466 T N -1.817 112.875 114.554 0.230 0.000 2.720 466 T HA -0.202 4.146 4.350 -0.004 0.000 0.268 466 T C 2.197 176.979 174.700 0.136 0.000 1.037 466 T CA 1.216 63.407 62.100 0.152 0.000 1.144 466 T CB -0.980 67.947 68.868 0.099 0.000 0.864 466 T HN 0.194 nan 8.240 nan 0.000 0.444 467 A N 1.759 124.673 122.820 0.157 0.000 1.933 467 A HA 0.060 4.378 4.320 -0.004 0.000 0.218 467 A C 2.403 180.090 177.584 0.172 0.000 1.175 467 A CA 1.472 53.600 52.037 0.153 0.000 0.628 467 A CB -0.658 18.460 19.000 0.196 0.000 0.814 467 A HN 0.522 nan 8.150 nan 0.000 0.444 468 I N -0.324 120.379 120.570 0.222 0.000 2.353 468 I HA -0.133 4.035 4.170 -0.004 0.000 0.248 468 I C 2.749 178.945 176.117 0.131 0.000 1.119 468 I CA 1.318 62.732 61.300 0.189 0.000 1.417 468 I CB -1.602 36.535 38.000 0.228 0.000 1.078 468 I HN 0.342 nan 8.210 nan 0.000 0.421 469 A N 0.256 123.154 122.820 0.130 0.000 2.067 469 A HA -0.081 4.237 4.320 -0.004 0.000 0.217 469 A C 1.342 178.962 177.584 0.061 0.000 1.156 469 A CA 0.918 53.008 52.037 0.088 0.000 0.683 469 A CB -0.542 18.511 19.000 0.087 0.000 0.808 469 A HN 0.424 nan 8.150 nan 0.000 0.455 470 N N 0.597 119.336 118.700 0.064 0.000 2.757 470 N HA 0.243 4.981 4.740 -0.004 0.000 0.296 470 N C -1.199 174.333 175.510 0.036 0.000 1.874 470 N CA -0.262 52.812 53.050 0.041 0.000 0.885 470 N CB -0.068 38.441 38.487 0.036 0.000 1.242 470 N HN 0.099 nan 8.380 nan 0.000 0.488 471 D N 1.152 121.574 120.400 0.035 0.000 2.751 471 D HA -0.174 4.463 4.640 -0.004 0.000 0.233 471 D C 0.984 177.302 176.300 0.029 0.000 1.149 471 D CA 1.683 55.700 54.000 0.028 0.000 0.682 471 D CB -1.353 39.457 40.800 0.017 0.000 1.068 471 D HN 0.774 nan 8.370 nan 0.000 0.429 472 G N -2.010 106.817 108.800 0.045 0.000 2.166 472 G HA2 -0.304 3.653 3.960 -0.004 0.000 0.260 472 G HA3 -0.304 3.653 3.960 -0.004 0.000 0.260 472 G C 0.352 175.259 174.900 0.013 0.000 0.986 472 G CA 0.378 45.502 45.100 0.040 0.000 0.683 472 G HN 0.678 nan 8.290 nan 0.000 0.527 473 V N 1.134 121.059 119.914 0.019 0.000 2.370 473 V HA 0.629 4.747 4.120 -0.004 0.000 0.279 473 V C 0.595 176.698 176.094 0.014 0.000 1.029 473 V CA -0.425 61.877 62.300 0.003 0.000 0.870 473 V CB 1.681 33.506 31.823 0.002 0.000 0.984 473 V HN 0.429 nan 8.190 nan 0.000 0.451 474 M N 5.894 125.491 119.600 -0.006 0.000 2.216 474 M HA 0.591 5.068 4.480 -0.004 0.000 0.356 474 M C -1.261 175.040 176.300 0.001 0.000 1.205 474 M CA -0.113 55.189 55.300 0.004 0.000 1.122 474 M CB 0.866 33.448 32.600 -0.031 0.000 1.571 474 M HN 0.529 nan 8.290 nan 0.000 0.464 475 L N 2.753 123.985 121.223 0.015 0.000 2.381 475 L HA 0.487 4.825 4.340 -0.004 0.000 0.268 475 L C -0.648 176.234 176.870 0.020 0.000 0.997 475 L CA -1.012 53.839 54.840 0.017 0.000 0.818 475 L CB 2.089 44.165 42.059 0.028 0.000 1.310 475 L HN 0.581 nan 8.230 nan 0.000 0.416 476 E N 3.441 123.655 120.200 0.025 0.000 2.344 476 E HA 0.188 4.536 4.350 -0.004 0.000 0.270 476 E C -2.377 174.274 176.600 0.086 0.000 1.021 476 E CA -1.354 55.074 56.400 0.047 0.000 0.887 476 E CB 0.806 30.538 29.700 0.054 0.000 0.997 476 E HN 0.147 nan 8.360 nan 0.000 0.429 477 P HA -0.000 nan 4.420 nan 0.000 0.265 477 P C -1.133 176.359 177.300 0.319 0.000 1.193 477 P CA 0.467 63.688 63.100 0.200 0.000 0.765 477 P CB 0.516 32.297 31.700 0.136 0.000 0.823 478 K N 2.337 122.890 120.400 0.257 0.000 2.371 478 K HA 0.419 4.737 4.320 -0.004 0.000 0.251 478 K C -0.026 176.694 176.600 0.200 0.000 0.934 478 K CA -0.406 55.957 56.287 0.127 0.000 0.798 478 K CB 1.497 34.012 32.500 0.025 0.000 1.204 478 K HN 0.419 nan 8.250 nan 0.000 0.427 479 F N -0.302 119.667 119.950 0.031 0.000 2.834 479 F HA 0.435 4.959 4.527 -0.005 0.000 0.332 479 F C 0.075 175.875 175.800 -0.001 0.000 1.056 479 F CA -0.554 57.450 58.000 0.007 0.000 1.178 479 F CB 0.307 39.268 39.000 -0.064 0.000 1.037 479 F HN 0.118 nan 8.300 nan 0.000 0.580 480 I N 1.424 121.704 120.570 -0.482 0.000 2.304 480 I HA 0.248 4.416 4.170 -0.004 0.000 0.291 480 I C 1.181 177.235 176.117 -0.106 0.000 1.018 480 I CA -0.369 60.782 61.300 -0.247 0.000 1.260 480 I CB 1.724 39.511 38.000 -0.354 0.000 1.390 480 I HN 0.214 nan 8.210 nan 0.000 0.475 481 S N 4.805 120.510 115.700 0.010 0.000 2.404 481 S HA 0.384 4.852 4.470 -0.004 0.000 0.223 481 S C 0.520 175.129 174.600 0.016 0.000 1.040 481 S CA 0.638 58.854 58.200 0.027 0.000 0.957 481 S CB 0.293 63.540 63.200 0.078 0.000 0.826 481 S HN 0.796 nan 8.310 nan 0.000 0.491 482 A N -0.061 122.800 122.820 0.068 0.000 2.608 482 A HA 0.674 4.992 4.320 -0.004 0.000 0.292 482 A C -1.791 175.879 177.584 0.144 0.000 1.066 482 A CA -0.704 51.362 52.037 0.050 0.000 0.676 482 A CB 0.747 19.715 19.000 -0.054 0.000 1.277 482 A HN 0.313 nan 8.150 nan 0.000 0.413 483 I N 1.670 122.309 120.570 0.115 0.000 2.411 483 I HA 0.284 4.452 4.170 -0.004 0.000 0.284 483 I C -1.224 175.010 176.117 0.196 0.000 1.012 483 I CA -0.445 60.948 61.300 0.155 0.000 1.119 483 I CB 1.460 39.504 38.000 0.073 0.000 1.261 483 I HN 0.676 nan 8.210 nan 0.000 0.448 484 Y N 6.271 126.652 120.300 0.135 0.000 2.341 484 Y HA 0.370 4.918 4.550 -0.004 0.000 0.340 484 Y C -0.335 175.613 175.900 0.080 0.000 0.997 484 Y CA -0.744 57.416 58.100 0.101 0.000 1.149 484 Y CB 0.818 39.381 38.460 0.172 0.000 1.171 484 Y HN 0.457 nan 8.280 nan 0.000 0.494 485 D N 8.490 128.628 120.400 -0.437 0.000 2.274 485 D HA 0.287 4.925 4.640 -0.004 0.000 0.239 485 D C -2.046 173.740 176.300 -0.858 0.000 1.104 485 D CA -2.526 51.187 54.000 -0.478 0.000 0.840 485 D CB 2.129 42.803 40.800 -0.210 0.000 1.100 485 D HN 0.356 nan 8.370 nan 0.000 0.477 486 P HA 0.025 nan 4.420 nan 0.000 0.235 486 P C 0.478 177.664 177.300 -0.190 0.000 1.177 486 P CA 0.487 63.326 63.100 -0.435 0.000 0.785 486 P CB 0.434 32.010 31.700 -0.208 0.000 0.885 487 N N 0.487 119.091 118.700 -0.160 0.000 2.521 487 N HA -0.054 4.683 4.740 -0.004 0.000 0.188 487 N C 0.321 175.794 175.510 -0.062 0.000 1.146 487 N CA 0.764 53.764 53.050 -0.083 0.000 0.893 487 N CB 0.020 38.467 38.487 -0.067 0.000 0.975 487 N HN 0.297 nan 8.380 nan 0.000 0.451 488 D N -1.047 119.308 120.400 -0.075 0.000 2.523 488 D HA -0.032 4.606 4.640 -0.004 0.000 0.269 488 D C -0.242 176.049 176.300 -0.016 0.000 1.374 488 D CA -0.035 53.944 54.000 -0.036 0.000 0.820 488 D CB -0.395 40.389 40.800 -0.028 0.000 1.211 488 D HN -0.114 nan 8.370 nan 0.000 0.502 489 Q N 0.526 120.303 119.800 -0.038 0.000 2.475 489 Q HA -0.164 4.174 4.340 -0.004 0.000 0.280 489 Q C -0.336 175.755 176.000 0.151 0.000 1.234 489 Q CA 1.336 57.189 55.803 0.083 0.000 0.873 489 Q CB -2.232 26.579 28.738 0.122 0.000 1.256 489 Q HN 0.711 nan 8.270 nan 0.000 0.475 490 T N -3.693 110.900 114.554 0.065 0.000 2.938 490 T HA 0.905 5.253 4.350 -0.004 0.000 0.285 490 T C -0.068 174.730 174.700 0.162 0.000 1.028 490 T CA -0.370 61.786 62.100 0.093 0.000 1.005 490 T CB 2.407 71.293 68.868 0.030 0.000 1.157 490 T HN 0.420 nan 8.240 nan 0.000 0.550 491 A N 0.653 123.546 122.820 0.121 0.000 2.527 491 A HA 0.845 5.163 4.320 -0.004 0.000 0.293 491 A C -0.825 176.789 177.584 0.049 0.000 1.117 491 A CA -1.216 50.892 52.037 0.118 0.000 0.723 491 A CB 1.440 20.490 19.000 0.083 0.000 1.313 491 A HN 0.819 nan 8.150 nan 0.000 0.411 492 R N 1.100 121.624 120.500 0.039 0.000 2.483 492 R HA 0.423 4.761 4.340 -0.004 0.000 0.303 492 R C -1.287 175.012 176.300 -0.002 0.000 0.987 492 R CA -0.521 55.585 56.100 0.011 0.000 0.881 492 R CB 2.233 32.537 30.300 0.007 0.000 1.177 492 R HN 0.708 nan 8.270 nan 0.000 0.451 493 K N 0.955 121.345 120.400 -0.018 0.000 2.208 493 K HA 0.386 4.704 4.320 -0.004 0.000 0.247 493 K C -0.117 176.464 176.600 -0.032 0.000 0.953 493 K CA -0.731 55.537 56.287 -0.031 0.000 0.837 493 K CB 2.120 34.594 32.500 -0.044 0.000 1.131 493 K HN 0.536 nan 8.250 nan 0.000 0.431 494 S N 1.521 117.200 115.700 -0.035 0.000 2.565 494 S HA 0.361 4.828 4.470 -0.004 0.000 0.290 494 S C -0.570 174.012 174.600 -0.029 0.000 1.150 494 S CA -0.684 57.494 58.200 -0.037 0.000 1.058 494 S CB 1.261 64.431 63.200 -0.050 0.000 1.032 494 S HN 0.571 nan 8.310 nan 0.000 0.510 495 Q N 1.036 120.820 119.800 -0.026 0.000 2.421 495 Q HA 0.355 4.692 4.340 -0.004 0.000 0.280 495 Q C -1.030 174.960 176.000 -0.017 0.000 1.085 495 Q CA -1.146 54.645 55.803 -0.020 0.000 0.807 495 Q CB 2.315 31.042 28.738 -0.019 0.000 1.405 495 Q HN 0.880 nan 8.270 nan 0.000 0.419 496 K N 0.656 121.050 120.400 -0.011 0.000 2.559 496 K HA -0.077 4.241 4.320 -0.004 0.000 0.279 496 K C -0.516 176.080 176.600 -0.006 0.000 0.967 496 K CA 0.568 56.852 56.287 -0.005 0.000 1.000 496 K CB 0.570 33.069 32.500 -0.003 0.000 0.890 496 K HN 0.575 nan 8.250 nan 0.000 0.501 497 E N 3.877 124.076 120.200 -0.001 0.000 2.141 497 E HA 0.195 4.543 4.350 -0.004 0.000 0.259 497 E C -0.799 175.800 176.600 -0.001 0.000 0.883 497 E CA -0.689 55.710 56.400 -0.003 0.000 0.744 497 E CB 0.809 30.509 29.700 -0.001 0.000 1.150 497 E HN 0.553 nan 8.360 nan 0.000 0.420 498 I N 5.377 125.943 120.570 -0.007 0.000 2.517 498 I HA -0.031 4.137 4.170 -0.004 0.000 0.285 498 I C 1.326 177.433 176.117 -0.017 0.000 1.106 498 I CA -0.050 61.243 61.300 -0.011 0.000 1.402 498 I CB 0.996 38.987 38.000 -0.014 0.000 1.399 498 I HN 0.532 nan 8.210 nan 0.000 0.535 499 V N 2.975 122.875 119.914 -0.022 0.000 3.085 499 V HA 0.569 4.687 4.120 -0.004 0.000 0.245 499 V C 0.803 176.868 176.094 -0.048 0.000 1.114 499 V CA 0.594 62.875 62.300 -0.031 0.000 1.108 499 V CB -0.192 31.612 31.823 -0.032 0.000 0.798 499 V HN 0.824 nan 8.190 nan 0.000 0.471 500 G N -0.110 108.656 108.800 -0.056 0.000 2.550 500 G HA2 0.373 4.331 3.960 -0.004 0.000 0.293 500 G HA3 0.373 4.331 3.960 -0.004 0.000 0.293 500 G C -1.676 173.173 174.900 -0.084 0.000 1.402 500 G CA -0.297 44.757 45.100 -0.078 0.000 0.784 500 G HN 0.124 nan 8.290 nan 0.000 0.482 501 N N 0.912 119.551 118.700 -0.101 0.000 2.813 501 N HA 0.309 5.046 4.740 -0.004 0.000 0.282 501 N C -1.389 174.034 175.510 -0.144 0.000 1.748 501 N CA -1.845 51.148 53.050 -0.094 0.000 0.860 501 N CB 1.595 40.045 38.487 -0.061 0.000 1.204 501 N HN 0.194 nan 8.380 nan 0.000 0.490 502 P HA -0.080 nan 4.420 nan 0.000 0.217 502 P C 0.551 177.732 177.300 -0.200 0.000 1.150 502 P CA 1.122 63.963 63.100 -0.432 0.000 0.832 502 P CB 0.256 31.274 31.700 -1.137 0.000 0.787 503 V N -4.166 115.688 119.914 -0.100 0.000 3.167 503 V HA 0.683 4.801 4.120 -0.004 0.000 0.310 503 V C -0.025 176.088 176.094 0.031 0.000 1.207 503 V CA -1.028 61.295 62.300 0.039 0.000 1.059 503 V CB 1.296 33.178 31.823 0.099 0.000 1.079 503 V HN 0.156 nan 8.190 nan 0.000 0.446 504 S N 0.069 115.797 115.700 0.047 0.000 2.614 504 S HA 0.304 4.772 4.470 -0.004 0.000 0.265 504 S C 0.961 175.579 174.600 0.030 0.000 1.303 504 S CA 0.415 58.634 58.200 0.033 0.000 1.000 504 S CB 1.055 64.277 63.200 0.036 0.000 0.935 504 S HN 1.091 nan 8.310 nan 0.000 0.551 505 K N 0.618 121.032 120.400 0.023 0.000 2.044 505 K HA -0.200 4.118 4.320 -0.004 0.000 0.210 505 K C 1.260 177.874 176.600 0.023 0.000 1.049 505 K CA 2.101 58.401 56.287 0.022 0.000 0.927 505 K CB -0.382 32.129 32.500 0.017 0.000 0.713 505 K HN 0.710 nan 8.250 nan 0.000 0.443 506 D N -0.019 120.395 120.400 0.023 0.000 2.144 506 D HA -0.103 4.535 4.640 -0.004 0.000 0.200 506 D C 1.828 178.138 176.300 0.017 0.000 0.978 506 D CA 1.182 55.196 54.000 0.022 0.000 0.833 506 D CB -0.066 40.749 40.800 0.025 0.000 0.961 506 D HN 0.385 nan 8.370 nan 0.000 0.470 507 A N 1.423 124.253 122.820 0.017 0.000 1.908 507 A HA -0.132 4.186 4.320 -0.004 0.000 0.218 507 A C 2.354 179.932 177.584 -0.011 0.000 1.181 507 A CA 2.320 54.355 52.037 -0.002 0.000 0.627 507 A CB -0.659 18.348 19.000 0.013 0.000 0.818 507 A HN 0.249 nan 8.150 nan 0.000 0.445 508 A N -0.387 122.444 122.820 0.020 0.000 1.877 508 A HA -0.067 4.250 4.320 -0.004 0.000 0.216 508 A C 2.464 180.055 177.584 0.012 0.000 1.186 508 A CA 2.151 54.207 52.037 0.032 0.000 0.620 508 A CB -0.973 18.059 19.000 0.054 0.000 0.822 508 A HN 0.507 nan 8.150 nan 0.000 0.443 509 S N -0.164 115.543 115.700 0.013 0.000 2.351 509 S HA -0.177 4.291 4.470 -0.004 0.000 0.220 509 S C 1.867 176.467 174.600 -0.001 0.000 1.035 509 S CA 1.513 59.721 58.200 0.013 0.000 1.031 509 S CB -0.624 62.587 63.200 0.018 0.000 0.928 509 S HN 0.435 nan 8.310 nan 0.000 0.433 510 L N 2.072 123.288 121.223 -0.011 0.000 2.079 510 L HA -0.119 4.219 4.340 -0.004 0.000 0.210 510 L C 2.273 179.083 176.870 -0.100 0.000 1.081 510 L CA 1.898 56.724 54.840 -0.024 0.000 0.752 510 L CB -1.657 40.402 42.059 0.001 0.000 0.896 510 L HN 0.272 nan 8.230 nan 0.000 0.433 511 T N -0.291 114.171 114.554 -0.152 0.000 2.652 511 T HA -0.224 4.124 4.350 -0.004 0.000 0.267 511 T C 1.962 176.579 174.700 -0.137 0.000 1.039 511 T CA 1.797 63.750 62.100 -0.245 0.000 1.153 511 T CB -0.235 68.526 68.868 -0.179 0.000 0.863 511 T HN 0.377 nan 8.240 nan 0.000 0.428 512 R N 0.627 121.106 120.500 -0.035 0.000 2.091 512 R HA -0.099 4.239 4.340 -0.004 0.000 0.238 512 R C 2.739 179.060 176.300 0.034 0.000 1.136 512 R CA 1.735 57.849 56.100 0.023 0.000 0.959 512 R CB -0.971 29.351 30.300 0.037 0.000 0.856 512 R HN 0.402 nan 8.270 nan 0.000 0.437 513 T N 1.063 115.627 114.554 0.017 0.000 2.665 513 T HA -0.156 4.192 4.350 -0.004 0.000 0.268 513 T C 1.438 176.173 174.700 0.058 0.000 1.035 513 T CA 1.924 64.047 62.100 0.039 0.000 1.151 513 T CB -0.390 68.499 68.868 0.037 0.000 0.862 513 T HN 0.392 nan 8.240 nan 0.000 0.438 514 N N 0.532 119.237 118.700 0.007 0.000 2.309 514 N HA 0.084 4.822 4.740 -0.004 0.000 0.182 514 N C 1.846 177.495 175.510 0.231 0.000 1.018 514 N CA 0.824 53.898 53.050 0.041 0.000 0.876 514 N CB -0.272 38.070 38.487 -0.241 0.000 0.972 514 N HN 0.365 nan 8.380 nan 0.000 0.434 515 M N -0.276 119.447 119.600 0.205 0.000 2.229 515 M HA -0.090 4.388 4.480 -0.004 0.000 0.264 515 M C 1.657 178.087 176.300 0.217 0.000 1.063 515 M CA 0.863 56.358 55.300 0.326 0.000 1.114 515 M CB -0.022 32.716 32.600 0.229 0.000 1.387 515 M HN 0.027 nan 8.290 nan 0.000 0.420 516 V N 0.746 120.754 119.914 0.156 0.000 2.343 516 V HA -0.256 3.861 4.120 -0.004 0.000 0.247 516 V C 2.239 178.422 176.094 0.149 0.000 1.051 516 V CA 1.609 63.986 62.300 0.129 0.000 1.036 516 V CB -0.741 31.142 31.823 0.100 0.000 0.654 516 V HN 0.466 nan 8.190 nan 0.000 0.451 517 L N -0.281 121.045 121.223 0.172 0.000 2.191 517 L HA -0.140 4.198 4.340 -0.004 0.000 0.212 517 L C 2.427 179.416 176.870 0.199 0.000 1.103 517 L CA 0.780 55.728 54.840 0.179 0.000 0.769 517 L CB -0.574 41.600 42.059 0.193 0.000 0.908 517 L HN 0.204 nan 8.230 nan 0.000 0.438 518 V N 0.055 120.100 119.914 0.219 0.000 2.392 518 V HA -0.262 3.856 4.120 -0.004 0.000 0.249 518 V C 2.416 178.601 176.094 0.153 0.000 1.059 518 V CA 2.112 64.513 62.300 0.168 0.000 1.051 518 V CB -1.011 30.884 31.823 0.120 0.000 0.658 518 V HN 0.608 nan 8.190 nan 0.000 0.455 519 G N -0.754 108.137 108.800 0.152 0.000 2.492 519 G HA2 -0.113 3.845 3.960 -0.004 0.000 0.214 519 G HA3 -0.113 3.845 3.960 -0.004 0.000 0.214 519 G C 1.675 176.720 174.900 0.241 0.000 1.147 519 G CA 1.115 46.308 45.100 0.155 0.000 0.809 519 G HN 0.567 nan 8.290 nan 0.000 0.533 520 T N -2.553 112.120 114.554 0.199 0.000 3.040 520 T HA 0.094 4.442 4.350 -0.004 0.000 0.252 520 T C 0.786 175.495 174.700 0.015 0.000 1.064 520 T CA 0.192 62.408 62.100 0.192 0.000 1.110 520 T CB 0.094 69.040 68.868 0.130 0.000 0.921 520 T HN 0.046 nan 8.240 nan 0.000 0.480 521 D N 4.193 124.595 120.400 0.004 0.000 2.363 521 D HA 0.093 4.731 4.640 -0.004 0.000 0.263 521 D C -1.474 174.600 176.300 -0.375 0.000 1.258 521 D CA -1.723 52.227 54.000 -0.083 0.000 0.907 521 D CB 1.694 42.558 40.800 0.107 0.000 1.107 521 D HN 0.170 nan 8.370 nan 0.000 0.495 522 P HA -0.044 nan 4.420 nan 0.000 0.242 522 P C 0.985 178.096 177.300 -0.316 0.000 1.197 522 P CA 0.226 62.734 63.100 -0.985 0.000 0.765 522 P CB 0.701 31.995 31.700 -0.676 0.000 0.936 523 V N -2.598 117.169 119.914 -0.244 0.000 3.090 523 V HA 0.058 4.175 4.120 -0.004 0.000 0.237 523 V C 1.724 177.614 176.094 -0.341 0.000 1.209 523 V CA 1.002 63.101 62.300 -0.336 0.000 1.209 523 V CB -0.418 31.034 31.823 -0.617 0.000 0.971 523 V HN -0.096 nan 8.190 nan 0.000 0.477 524 Y N 0.902 121.252 120.300 0.083 0.000 2.539 524 Y HA 0.496 5.043 4.550 -0.004 0.000 0.284 524 Y C 1.927 178.022 175.900 0.324 0.000 1.134 524 Y CA -0.116 58.106 58.100 0.203 0.000 1.251 524 Y CB -0.675 37.839 38.460 0.090 0.000 1.260 524 Y HN 0.219 nan 8.280 nan 0.000 0.528 525 G N 1.056 110.053 108.800 0.330 0.000 2.150 525 G HA2 0.094 4.051 3.960 -0.004 0.000 0.250 525 G HA3 0.094 4.051 3.960 -0.004 0.000 0.250 525 G C 1.024 176.063 174.900 0.231 0.000 1.179 525 G CA 0.638 45.888 45.100 0.250 0.000 0.934 525 G HN 0.435 nan 8.290 nan 0.000 0.453 526 T N 0.492 115.143 114.554 0.162 0.000 3.035 526 T HA -0.012 4.336 4.350 -0.004 0.000 0.268 526 T C 1.677 176.404 174.700 0.045 0.000 1.109 526 T CA 0.792 62.933 62.100 0.068 0.000 1.119 526 T CB 0.001 68.820 68.868 -0.081 0.000 0.900 526 T HN 0.421 nan 8.240 nan 0.000 0.503 527 M N 0.181 119.826 119.600 0.074 0.000 2.484 527 M HA 0.346 4.824 4.480 -0.004 0.000 0.307 527 M C -0.507 175.823 176.300 0.050 0.000 1.149 527 M CA -0.572 54.756 55.300 0.048 0.000 0.972 527 M CB 0.410 33.038 32.600 0.045 0.000 1.400 527 M HN 0.229 nan 8.290 nan 0.000 0.508 528 Y N 1.725 121.983 120.300 -0.070 0.000 2.336 528 Y HA 0.281 4.829 4.550 -0.004 0.000 0.335 528 Y C -0.051 175.681 175.900 -0.280 0.000 1.046 528 Y CA -0.433 57.574 58.100 -0.156 0.000 1.198 528 Y CB 0.461 38.815 38.460 -0.176 0.000 1.182 528 Y HN 0.052 nan 8.280 nan 0.000 0.502 529 N N 4.527 122.757 118.700 -0.784 0.000 2.420 529 N HA 0.081 4.819 4.740 -0.004 0.000 0.249 529 N C 0.219 175.212 175.510 -0.861 0.000 1.033 529 N CA 0.055 52.736 53.050 -0.616 0.000 0.944 529 N CB 0.303 38.585 38.487 -0.341 0.000 1.113 529 N HN 0.840 nan 8.380 nan 0.000 0.502 530 H N 0.866 119.766 119.070 -0.283 0.000 2.389 530 H HA 0.007 4.561 4.556 -0.004 0.000 0.299 530 H C 1.645 176.928 175.328 -0.074 0.000 1.081 530 H CA 1.411 57.428 56.048 -0.052 0.000 1.345 530 H CB 0.402 30.235 29.762 0.119 0.000 1.393 530 H HN 0.445 nan 8.280 nan 0.000 0.520 531 S N -0.425 115.285 115.700 0.016 0.000 2.399 531 S HA -0.141 4.327 4.470 -0.004 0.000 0.231 531 S C 2.122 176.694 174.600 -0.047 0.000 1.022 531 S CA 1.655 59.852 58.200 -0.005 0.000 0.983 531 S CB -0.225 62.968 63.200 -0.013 0.000 0.803 531 S HN 0.764 nan 8.310 nan 0.000 0.480 532 T N -2.877 111.606 114.554 -0.119 0.000 3.001 532 T HA 0.414 4.762 4.350 -0.004 0.000 0.251 532 T C 1.533 176.161 174.700 -0.120 0.000 1.040 532 T CA 0.910 62.943 62.100 -0.111 0.000 0.985 532 T CB 0.327 69.119 68.868 -0.127 0.000 1.011 532 T HN 0.459 nan 8.240 nan 0.000 0.509 533 G N 1.494 110.181 108.800 -0.189 0.000 2.196 533 G HA2 -0.281 3.677 3.960 -0.004 0.000 0.268 533 G HA3 -0.281 3.677 3.960 -0.004 0.000 0.268 533 G C 0.048 174.874 174.900 -0.123 0.000 0.975 533 G CA 0.759 45.803 45.100 -0.094 0.000 0.648 533 G HN 0.689 nan 8.290 nan 0.000 0.538 534 K N 0.295 120.549 120.400 -0.243 0.000 2.295 534 K HA 0.519 4.837 4.320 -0.004 0.000 0.239 534 K C -2.605 173.857 176.600 -0.228 0.000 0.991 534 K CA -2.325 53.880 56.287 -0.136 0.000 0.845 534 K CB 1.869 34.326 32.500 -0.072 0.000 1.197 534 K HN -0.102 nan 8.250 nan 0.000 0.441 535 P HA -0.058 nan 4.420 nan 0.000 0.268 535 P C 0.500 177.743 177.300 -0.094 0.000 1.208 535 P CA 0.166 63.233 63.100 -0.055 0.000 0.777 535 P CB 0.395 32.109 31.700 0.023 0.000 0.875 536 T N -1.692 112.809 114.554 -0.088 0.000 2.881 536 T HA -0.037 4.311 4.350 -0.004 0.000 0.270 536 T C 0.724 175.384 174.700 -0.067 0.000 1.068 536 T CA 0.870 62.917 62.100 -0.088 0.000 1.131 536 T CB -0.398 68.424 68.868 -0.077 0.000 0.871 536 T HN 0.152 nan 8.240 nan 0.000 0.479 537 V N 2.882 122.772 119.914 -0.039 0.000 2.326 537 V HA 0.543 4.661 4.120 -0.004 0.000 0.281 537 V C -0.117 175.965 176.094 -0.021 0.000 1.015 537 V CA -0.641 61.639 62.300 -0.032 0.000 0.823 537 V CB 0.985 32.801 31.823 -0.010 0.000 1.009 537 V HN 0.695 nan 8.190 nan 0.000 0.436 538 T N 1.892 116.426 114.554 -0.032 0.000 2.883 538 T HA 0.816 5.164 4.350 -0.004 0.000 0.296 538 T C -0.924 173.760 174.700 -0.025 0.000 1.117 538 T CA -0.845 61.244 62.100 -0.019 0.000 1.006 538 T CB 2.221 71.078 68.868 -0.018 0.000 1.191 538 T HN 0.162 nan 8.240 nan 0.000 0.508 539 V N 2.382 122.290 119.914 -0.011 0.000 2.638 539 V HA 0.501 4.619 4.120 -0.004 0.000 0.306 539 V C -2.412 173.679 176.094 -0.004 0.000 1.052 539 V CA -2.259 60.033 62.300 -0.014 0.000 0.885 539 V CB 1.957 33.777 31.823 -0.006 0.000 0.999 539 V HN 0.855 nan 8.190 nan 0.000 0.424 540 P HA 0.042 nan 4.420 nan 0.000 0.255 540 P C 1.059 178.363 177.300 0.006 0.000 1.161 540 P CA 1.700 64.798 63.100 -0.004 0.000 0.768 540 P CB 0.270 31.964 31.700 -0.010 0.000 0.746 541 G N 2.899 111.706 108.800 0.011 0.000 2.377 541 G HA2 -0.293 3.664 3.960 -0.004 0.000 0.250 541 G HA3 -0.293 3.664 3.960 -0.004 0.000 0.250 541 G C 0.241 175.155 174.900 0.024 0.000 1.039 541 G CA -0.047 45.064 45.100 0.017 0.000 0.625 541 G HN 0.591 nan 8.290 nan 0.000 0.526 542 Q N 1.109 120.926 119.800 0.027 0.000 2.327 542 Q HA 0.364 4.702 4.340 -0.004 0.000 0.254 542 Q C -0.161 175.862 176.000 0.038 0.000 0.952 542 Q CA -0.514 55.311 55.803 0.037 0.000 0.884 542 Q CB 0.465 29.230 28.738 0.045 0.000 1.224 542 Q HN 0.390 nan 8.270 nan 0.000 0.422 543 N N 1.157 119.884 118.700 0.044 0.000 2.514 543 N HA 0.194 4.932 4.740 -0.004 0.000 0.277 543 N C -1.098 174.445 175.510 0.055 0.000 1.126 543 N CA -0.022 53.058 53.050 0.050 0.000 0.978 543 N CB 1.305 39.824 38.487 0.052 0.000 1.106 543 N HN 0.204 nan 8.380 nan 0.000 0.461 544 V N 1.057 121.005 119.914 0.056 0.000 2.409 544 V HA 0.492 4.609 4.120 -0.004 0.000 0.291 544 V C 0.325 176.460 176.094 0.068 0.000 1.020 544 V CA -1.267 61.068 62.300 0.058 0.000 0.848 544 V CB 1.208 33.058 31.823 0.045 0.000 0.990 544 V HN 0.712 nan 8.190 nan 0.000 0.430 545 A N 6.535 129.396 122.820 0.070 0.000 2.409 545 A HA 0.760 5.078 4.320 -0.004 0.000 0.267 545 A C -0.477 177.154 177.584 0.078 0.000 1.127 545 A CA 0.021 52.108 52.037 0.083 0.000 0.795 545 A CB 0.022 19.067 19.000 0.076 0.000 1.061 545 A HN 0.826 nan 8.150 nan 0.000 0.502 546 L N 1.663 122.950 121.223 0.107 0.000 2.371 546 L HA 0.737 5.075 4.340 -0.004 0.000 0.262 546 L C -0.355 176.581 176.870 0.111 0.000 1.006 546 L CA -0.954 53.940 54.840 0.089 0.000 0.818 546 L CB 2.533 44.640 42.059 0.079 0.000 1.354 546 L HN 0.679 nan 8.230 nan 0.000 0.415 547 K N 0.989 121.434 120.400 0.075 0.000 2.565 547 K HA 0.479 4.797 4.320 -0.004 0.000 0.251 547 K C -0.959 175.672 176.600 0.053 0.000 0.956 547 K CA -0.361 55.953 56.287 0.045 0.000 0.809 547 K CB 1.917 34.467 32.500 0.084 0.000 1.267 547 K HN 0.623 nan 8.250 nan 0.000 0.438 548 S N 1.158 116.863 115.700 0.009 0.000 2.654 548 S HA 0.887 5.354 4.470 -0.004 0.000 0.283 548 S C 0.130 174.730 174.600 -0.000 0.000 1.180 548 S CA -0.507 57.708 58.200 0.025 0.000 1.021 548 S CB 1.657 64.855 63.200 -0.003 0.000 1.018 548 S HN 0.701 nan 8.310 nan 0.000 0.532 549 G N 0.023 108.831 108.800 0.013 0.000 2.701 549 G HA2 0.570 4.528 3.960 -0.004 0.000 0.300 549 G HA3 0.570 4.528 3.960 -0.004 0.000 0.300 549 G C -1.277 173.544 174.900 -0.132 0.000 1.410 549 G CA -0.719 44.364 45.100 -0.028 0.000 1.014 549 G HN 0.708 nan 8.290 nan 0.000 0.509 550 T N 1.192 115.601 114.554 -0.241 0.000 3.068 550 T HA 0.600 4.947 4.350 -0.004 0.000 0.364 550 T C 0.235 174.749 174.700 -0.310 0.000 1.161 550 T CA -0.154 61.653 62.100 -0.489 0.000 1.155 550 T CB 1.004 69.485 68.868 -0.646 0.000 1.060 550 T HN 0.963 nan 8.240 nan 0.000 0.513 551 A N 3.078 125.788 122.820 -0.183 0.000 2.310 551 A HA 0.603 4.921 4.320 -0.004 0.000 0.299 551 A C 0.273 177.891 177.584 0.057 0.000 1.147 551 A CA -0.633 51.383 52.037 -0.035 0.000 0.818 551 A CB 0.575 19.590 19.000 0.024 0.000 1.096 551 A HN 0.712 nan 8.150 nan 0.000 0.495 552 Q N 0.617 120.412 119.800 -0.008 0.000 2.299 552 Q HA 0.424 4.761 4.340 -0.004 0.000 0.246 552 Q C -0.866 175.126 176.000 -0.013 0.000 0.935 552 Q CA 0.087 55.830 55.803 -0.101 0.000 0.887 552 Q CB 1.220 29.722 28.738 -0.393 0.000 1.223 552 Q HN 0.681 nan 8.270 nan 0.000 0.439 553 I N 1.500 122.084 120.570 0.023 0.000 2.359 553 I HA 0.325 4.493 4.170 -0.004 0.000 0.294 553 I C 0.071 176.334 176.117 0.243 0.000 0.987 553 I CA -0.722 60.644 61.300 0.110 0.000 1.225 553 I CB 1.536 39.534 38.000 -0.003 0.000 1.366 553 I HN 0.563 nan 8.210 nan 0.000 0.466 554 A N 4.166 127.106 122.820 0.200 0.000 2.488 554 A HA 0.105 4.423 4.320 -0.004 0.000 0.249 554 A C -0.209 177.345 177.584 -0.049 0.000 1.083 554 A CA -0.132 51.895 52.037 -0.017 0.000 0.768 554 A CB 0.047 18.983 19.000 -0.107 0.000 1.017 554 A HN 0.718 nan 8.150 nan 0.000 0.496 555 D N 2.034 122.373 120.400 -0.102 0.000 2.339 555 D HA 0.171 4.809 4.640 -0.004 0.000 0.241 555 D C 0.994 177.246 176.300 -0.080 0.000 1.183 555 D CA -0.174 53.785 54.000 -0.069 0.000 0.859 555 D CB 0.670 41.436 40.800 -0.056 0.000 1.067 555 D HN 0.516 nan 8.370 nan 0.000 0.484 556 E N 3.528 123.695 120.200 -0.055 0.000 2.072 556 E HA -0.160 4.188 4.350 -0.004 0.000 0.190 556 E C 1.485 178.059 176.600 -0.043 0.000 0.982 556 E CA 0.657 57.027 56.400 -0.049 0.000 0.803 556 E CB 0.037 29.717 29.700 -0.033 0.000 0.755 556 E HN 0.524 nan 8.360 nan 0.000 0.453 557 K N 0.817 121.196 120.400 -0.034 0.000 2.000 557 K HA -0.198 4.120 4.320 -0.004 0.000 0.218 557 K C 1.583 178.164 176.600 -0.031 0.000 1.053 557 K CA 2.189 58.460 56.287 -0.028 0.000 0.946 557 K CB -0.021 32.466 32.500 -0.022 0.000 0.723 557 K HN -0.006 nan 8.250 nan 0.000 0.446 558 N N -1.211 117.467 118.700 -0.037 0.000 2.356 558 N HA 0.154 4.892 4.740 -0.004 0.000 0.178 558 N C -0.154 175.325 175.510 -0.052 0.000 1.075 558 N CA 0.601 53.630 53.050 -0.036 0.000 0.889 558 N CB 1.439 39.910 38.487 -0.027 0.000 0.999 558 N HN 0.426 nan 8.380 nan 0.000 0.464 559 G N -0.877 107.877 108.800 -0.077 0.000 2.746 559 G HA2 0.306 4.264 3.960 -0.004 0.000 0.685 559 G HA3 0.306 4.264 3.960 -0.004 0.000 0.685 559 G C 0.413 175.218 174.900 -0.160 0.000 1.350 559 G CA -0.453 44.578 45.100 -0.115 0.000 0.837 559 G HN 0.791 nan 8.290 nan 0.000 0.564 560 G N -0.481 108.157 108.800 -0.269 0.000 2.531 560 G HA2 0.144 4.102 3.960 -0.004 0.000 0.274 560 G HA3 0.144 4.102 3.960 -0.004 0.000 0.274 560 G C -0.001 174.497 174.900 -0.670 0.000 1.159 560 G CA 1.226 46.084 45.100 -0.405 0.000 0.969 560 G HN 2.059 nan 8.290 nan 0.000 0.554 561 Y N -0.562 119.733 120.300 -0.008 0.000 2.512 561 Y HA 0.670 5.218 4.550 -0.004 0.000 0.348 561 Y C 0.810 176.678 175.900 -0.053 0.000 0.990 561 Y CA -1.002 57.081 58.100 -0.028 0.000 1.033 561 Y CB 1.493 39.944 38.460 -0.014 0.000 1.259 561 Y HN 0.601 nan 8.280 nan 0.000 0.461 562 L N 2.407 123.677 121.223 0.077 0.000 2.483 562 L HA 0.147 4.484 4.340 -0.004 0.000 0.276 562 L C 0.952 177.783 176.870 -0.065 0.000 1.213 562 L CA -0.118 54.709 54.840 -0.022 0.000 0.843 562 L CB 0.477 42.495 42.059 -0.069 0.000 1.107 562 L HN 0.729 nan 8.230 nan 0.000 0.487 563 V N -1.189 118.692 119.914 -0.054 0.000 3.477 563 V HA 0.313 4.431 4.120 -0.004 0.000 0.297 563 V C 0.923 176.992 176.094 -0.042 0.000 1.433 563 V CA -0.001 62.277 62.300 -0.038 0.000 1.052 563 V CB -0.162 31.670 31.823 0.015 0.000 0.895 563 V HN 0.767 nan 8.190 nan 0.000 0.438 564 G N 0.414 109.171 108.800 -0.071 0.000 2.562 564 G HA2 0.244 4.202 3.960 -0.004 0.000 0.233 564 G HA3 0.244 4.202 3.960 -0.004 0.000 0.233 564 G C 0.763 175.657 174.900 -0.010 0.000 1.266 564 G CA -0.056 45.021 45.100 -0.038 0.000 0.852 564 G HN 0.293 nan 8.290 nan 0.000 0.581 565 L N 0.861 122.123 121.223 0.065 0.000 2.043 565 L HA -0.130 4.208 4.340 -0.004 0.000 0.212 565 L C 2.716 179.745 176.870 0.265 0.000 1.075 565 L CA 2.094 57.029 54.840 0.157 0.000 0.752 565 L CB -0.562 41.573 42.059 0.127 0.000 0.891 565 L HN 0.748 nan 8.230 nan 0.000 0.432 566 T N -5.648 109.009 114.554 0.172 0.000 3.174 566 T HA 0.118 4.466 4.350 -0.004 0.000 0.269 566 T C 0.362 175.128 174.700 0.110 0.000 1.017 566 T CA -0.443 61.816 62.100 0.266 0.000 0.899 566 T CB -0.066 68.907 68.868 0.176 0.000 1.077 566 T HN -0.035 nan 8.240 nan 0.000 0.552 567 D N 2.505 122.792 120.400 -0.190 0.000 2.671 567 D HA 0.240 4.878 4.640 -0.004 0.000 0.228 567 D C -1.004 174.858 176.300 -0.729 0.000 1.102 567 D CA 0.276 54.058 54.000 -0.363 0.000 1.044 567 D CB -0.444 40.159 40.800 -0.329 0.000 1.113 567 D HN 0.500 nan 8.370 nan 0.000 0.480 568 Y N -0.647 119.564 120.300 -0.148 0.000 2.534 568 Y HA 0.402 4.950 4.550 -0.004 0.000 0.345 568 Y C 0.249 175.935 175.900 -0.357 0.000 1.031 568 Y CA -1.045 56.836 58.100 -0.365 0.000 1.022 568 Y CB 1.391 39.383 38.460 -0.781 0.000 1.292 568 Y HN -0.090 nan 8.280 nan 0.000 0.459 569 I N 3.689 124.160 120.570 -0.165 0.000 2.301 569 I HA 0.216 4.384 4.170 -0.004 0.000 0.292 569 I C -0.974 174.958 176.117 -0.307 0.000 1.046 569 I CA -0.195 61.011 61.300 -0.157 0.000 1.282 569 I CB 0.173 38.123 38.000 -0.083 0.000 1.409 569 I HN 0.372 nan 8.210 nan 0.000 0.484 570 F N 5.205 124.991 119.950 -0.273 0.000 2.420 570 F HA 0.334 4.859 4.527 -0.003 0.000 0.352 570 F C 0.935 176.555 175.800 -0.301 0.000 1.108 570 F CA -0.095 57.641 58.000 -0.440 0.000 1.162 570 F CB 1.086 39.416 39.000 -1.117 0.000 1.118 570 F HN 0.469 nan 8.300 nan 0.000 0.510 571 S N 2.121 117.810 115.700 -0.019 0.000 2.704 571 S HA 0.989 5.457 4.470 -0.004 0.000 0.296 571 S C -0.971 173.686 174.600 0.095 0.000 1.138 571 S CA -0.763 57.438 58.200 0.002 0.000 0.875 571 S CB 2.142 65.367 63.200 0.041 0.000 1.151 571 S HN 1.036 nan 8.310 nan 0.000 0.500 572 A N -0.027 122.858 122.820 0.109 0.000 2.577 572 A HA 0.726 5.043 4.320 -0.004 0.000 0.297 572 A C -1.455 176.254 177.584 0.208 0.000 1.060 572 A CA -0.555 51.575 52.037 0.155 0.000 0.697 572 A CB 1.280 20.363 19.000 0.139 0.000 1.281 572 A HN 1.700 nan 8.150 nan 0.000 0.402 573 V N 2.033 122.027 119.914 0.133 0.000 2.604 573 V HA 0.867 4.984 4.120 -0.004 0.000 0.305 573 V C -0.100 175.958 176.094 -0.060 0.000 1.043 573 V CA 0.349 62.618 62.300 -0.051 0.000 0.888 573 V CB 1.952 33.432 31.823 -0.572 0.000 0.995 573 V HN 1.833 nan 8.190 nan 0.000 0.429 574 S N 7.477 123.147 115.700 -0.051 0.000 2.500 574 S HA 0.817 5.285 4.470 -0.004 0.000 0.301 574 S C -0.913 173.681 174.600 -0.011 0.000 1.092 574 S CA -0.814 57.381 58.200 -0.007 0.000 1.030 574 S CB 1.691 64.907 63.200 0.027 0.000 1.031 574 S HN 0.727 nan 8.310 nan 0.000 0.483 575 M N 3.350 122.961 119.600 0.019 0.000 2.197 575 M HA 0.501 4.979 4.480 -0.004 0.000 0.301 575 M C -0.900 175.447 176.300 0.077 0.000 0.987 575 M CA -0.457 54.872 55.300 0.049 0.000 0.921 575 M CB 2.394 35.015 32.600 0.036 0.000 1.569 575 M HN 0.905 nan 8.290 nan 0.000 0.431 576 S N 2.709 118.480 115.700 0.119 0.000 2.546 576 S HA 0.760 5.228 4.470 -0.004 0.000 0.272 576 S C -3.166 171.533 174.600 0.166 0.000 1.140 576 S CA -1.376 56.903 58.200 0.132 0.000 0.920 576 S CB 2.213 65.492 63.200 0.131 0.000 1.083 576 S HN 0.409 nan 8.310 nan 0.000 0.476 577 P HA 0.289 nan 4.420 nan 0.000 0.275 577 P C 0.911 178.247 177.300 0.061 0.000 1.228 577 P CA -0.323 62.824 63.100 0.079 0.000 0.786 577 P CB 0.917 32.655 31.700 0.063 0.000 0.927 578 A N 3.003 125.858 122.820 0.058 0.000 1.986 578 A HA -0.234 4.084 4.320 -0.004 0.000 0.220 578 A C 1.869 179.481 177.584 0.046 0.000 1.171 578 A CA 1.903 53.973 52.037 0.055 0.000 0.640 578 A CB -1.044 17.991 19.000 0.058 0.000 0.811 578 A HN 0.544 nan 8.150 nan 0.000 0.451 579 E N -0.620 119.604 120.200 0.040 0.000 2.076 579 E HA -0.009 4.339 4.350 -0.004 0.000 0.190 579 E C 0.678 177.294 176.600 0.026 0.000 0.979 579 E CA 0.983 57.402 56.400 0.032 0.000 0.807 579 E CB 0.067 29.784 29.700 0.029 0.000 0.761 579 E HN 0.463 nan 8.360 nan 0.000 0.454 580 N N 0.122 118.836 118.700 0.023 0.000 2.733 580 N HA 0.198 4.936 4.740 -0.004 0.000 0.271 580 N C -2.902 172.608 175.510 0.001 0.000 1.720 580 N CA -1.969 51.088 53.050 0.011 0.000 0.803 580 N CB 0.727 39.217 38.487 0.004 0.000 1.208 580 N HN -0.159 nan 8.380 nan 0.000 0.498 581 P HA 0.049 nan 4.420 nan 0.000 0.261 581 P C 0.131 177.391 177.300 -0.067 0.000 1.173 581 P CA 0.314 63.417 63.100 0.005 0.000 0.760 581 P CB 0.949 32.665 31.700 0.028 0.000 0.783 582 D N 1.807 122.121 120.400 -0.145 0.000 2.379 582 D HA 0.108 4.746 4.640 -0.004 0.000 0.218 582 D C 0.216 176.119 176.300 -0.661 0.000 1.006 582 D CA 1.076 54.797 54.000 -0.465 0.000 0.893 582 D CB 0.146 40.520 40.800 -0.709 0.000 1.019 582 D HN 0.297 nan 8.370 nan 0.000 0.503 583 F N 0.282 120.251 119.950 0.032 0.000 2.563 583 F HA 0.498 5.023 4.527 -0.004 0.000 0.316 583 F C -0.100 175.720 175.800 0.034 0.000 1.076 583 F CA -0.969 57.052 58.000 0.036 0.000 0.921 583 F CB 2.023 41.040 39.000 0.029 0.000 1.209 583 F HN -0.383 nan 8.300 nan 0.000 0.462 584 I N 3.689 124.398 120.570 0.231 0.000 2.389 584 I HA 0.394 4.562 4.170 -0.004 0.000 0.288 584 I C -1.317 174.892 176.117 0.153 0.000 0.999 584 I CA -0.816 60.565 61.300 0.136 0.000 1.129 584 I CB 1.949 40.011 38.000 0.103 0.000 1.288 584 I HN 0.369 nan 8.210 nan 0.000 0.444 585 L N 7.741 129.030 121.223 0.110 0.000 2.313 585 L HA 0.494 4.832 4.340 -0.004 0.000 0.283 585 L C -1.530 175.453 176.870 0.189 0.000 1.013 585 L CA -0.338 54.587 54.840 0.141 0.000 0.816 585 L CB 1.139 43.255 42.059 0.095 0.000 1.236 585 L HN 0.436 nan 8.230 nan 0.000 0.419 586 Y N 5.039 125.395 120.300 0.093 0.000 2.331 586 Y HA 0.700 5.248 4.550 -0.004 0.000 0.334 586 Y C -1.291 174.704 175.900 0.160 0.000 0.960 586 Y CA -1.017 57.152 58.100 0.116 0.000 1.130 586 Y CB 1.591 40.174 38.460 0.204 0.000 1.164 586 Y HN 0.360 nan 8.280 nan 0.000 0.458 587 V N 5.090 124.905 119.914 -0.165 0.000 2.604 587 V HA 0.645 4.763 4.120 -0.004 0.000 0.305 587 V C -0.503 175.383 176.094 -0.348 0.000 1.043 587 V CA -0.677 61.534 62.300 -0.149 0.000 0.888 587 V CB 1.962 33.839 31.823 0.090 0.000 0.995 587 V HN 0.822 nan 8.190 nan 0.000 0.429 588 T N 1.031 115.398 114.554 -0.312 0.000 2.881 588 T HA 0.805 5.153 4.350 -0.004 0.000 0.290 588 T C -1.011 173.580 174.700 -0.182 0.000 1.000 588 T CA -0.727 61.203 62.100 -0.283 0.000 0.978 588 T CB 1.718 70.345 68.868 -0.401 0.000 0.997 588 T HN 0.347 nan 8.240 nan 0.000 0.443 589 V N 3.152 122.986 119.914 -0.135 0.000 2.483 589 V HA 0.511 4.629 4.120 -0.004 0.000 0.297 589 V C -0.309 175.759 176.094 -0.044 0.000 1.027 589 V CA -0.792 61.431 62.300 -0.129 0.000 0.855 589 V CB 1.582 33.312 31.823 -0.155 0.000 0.995 589 V HN 1.039 nan 8.190 nan 0.000 0.424 590 Q N 3.286 123.064 119.800 -0.036 0.000 2.307 590 Q HA 0.477 4.815 4.340 -0.004 0.000 0.262 590 Q C -0.328 175.699 176.000 0.044 0.000 0.961 590 Q CA -0.427 55.385 55.803 0.014 0.000 0.882 590 Q CB 1.007 29.754 28.738 0.015 0.000 1.264 590 Q HN 0.728 nan 8.270 nan 0.000 0.446 591 Q N 2.283 122.136 119.800 0.088 0.000 2.443 591 Q HA -0.179 4.159 4.340 -0.004 0.000 0.337 591 Q C -2.292 173.718 176.000 0.017 0.000 1.401 591 Q CA 0.285 56.132 55.803 0.074 0.000 0.943 591 Q CB -1.041 27.712 28.738 0.026 0.000 1.177 591 Q HN 0.534 nan 8.270 nan 0.000 0.394 592 P HA -0.008 nan 4.420 nan 0.000 0.277 592 P C 0.012 177.224 177.300 -0.146 0.000 1.240 592 P CA -0.015 63.025 63.100 -0.100 0.000 0.798 592 P CB 0.878 32.503 31.700 -0.124 0.000 0.979 593 E N 0.188 120.202 120.200 -0.309 0.000 2.107 593 E HA -0.111 4.237 4.350 -0.004 0.000 0.191 593 E C 0.096 176.273 176.600 -0.705 0.000 0.982 593 E CA 1.065 57.110 56.400 -0.591 0.000 0.809 593 E CB -0.063 29.095 29.700 -0.903 0.000 0.756 593 E HN 0.574 nan 8.360 nan 0.000 0.459 594 H N -1.122 117.920 119.070 -0.047 0.000 2.562 594 H HA 0.097 4.651 4.556 -0.003 0.000 0.230 594 H C -1.491 173.774 175.328 -0.104 0.000 1.415 594 H CA -0.541 55.472 56.048 -0.059 0.000 1.454 594 H CB -0.818 28.911 29.762 -0.055 0.000 1.716 594 H HN 0.073 nan 8.280 nan 0.000 0.538 595 Y N 2.719 122.864 120.300 -0.258 0.000 2.346 595 Y HA 0.317 4.865 4.550 -0.003 0.000 0.330 595 Y C 0.434 176.175 175.900 -0.265 0.000 1.178 595 Y CA 0.084 57.935 58.100 -0.416 0.000 1.331 595 Y CB 0.922 38.748 38.460 -1.057 0.000 1.253 595 Y HN 0.487 nan 8.280 nan 0.000 0.529 596 S N 2.526 117.767 115.700 -0.765 0.000 2.579 596 S HA 0.511 4.979 4.470 -0.004 0.000 0.272 596 S C 0.431 174.660 174.600 -0.619 0.000 1.141 596 S CA -0.355 57.556 58.200 -0.483 0.000 0.843 596 S CB 1.266 64.325 63.200 -0.235 0.000 1.122 596 S HN 0.948 nan 8.310 nan 0.000 0.468 597 G N 1.181 109.812 108.800 -0.282 0.000 2.403 597 G HA2 0.031 3.989 3.960 -0.004 0.000 0.216 597 G HA3 0.031 3.989 3.960 -0.004 0.000 0.216 597 G C 1.154 175.952 174.900 -0.169 0.000 1.154 597 G CA 0.680 45.677 45.100 -0.173 0.000 0.784 597 G HN 0.725 nan 8.290 nan 0.000 0.538 598 I N 0.385 120.863 120.570 -0.153 0.000 2.163 598 I HA -0.260 3.908 4.170 -0.004 0.000 0.243 598 I C 3.013 179.040 176.117 -0.149 0.000 1.085 598 I CA 1.327 62.550 61.300 -0.129 0.000 1.347 598 I CB -0.231 37.708 38.000 -0.102 0.000 1.044 598 I HN 0.215 nan 8.210 nan 0.000 0.408 599 Q N -0.002 119.694 119.800 -0.173 0.000 2.119 599 Q HA -0.221 4.117 4.340 -0.004 0.000 0.201 599 Q C 2.278 178.114 176.000 -0.274 0.000 0.972 599 Q CA 1.237 56.953 55.803 -0.145 0.000 0.847 599 Q CB -0.235 28.467 28.738 -0.060 0.000 0.903 599 Q HN 0.397 nan 8.270 nan 0.000 0.433 600 L N 0.567 121.610 121.223 -0.300 0.000 2.012 600 L HA -0.112 4.226 4.340 -0.004 0.000 0.210 600 L C 2.077 178.788 176.870 -0.266 0.000 1.073 600 L CA 2.411 57.046 54.840 -0.342 0.000 0.748 600 L CB -1.064 40.946 42.059 -0.082 0.000 0.891 600 L HN 0.165 nan 8.230 nan 0.000 0.431 601 G N -1.369 107.325 108.800 -0.177 0.000 2.422 601 G HA2 -0.252 3.706 3.960 -0.004 0.000 0.218 601 G HA3 -0.252 3.706 3.960 -0.004 0.000 0.218 601 G C 1.441 176.248 174.900 -0.155 0.000 1.146 601 G CA 0.763 45.781 45.100 -0.137 0.000 0.769 601 G HN 0.555 nan 8.290 nan 0.000 0.547 602 E N -0.743 119.356 120.200 -0.167 0.000 2.265 602 E HA -0.051 4.297 4.350 -0.004 0.000 0.196 602 E C 1.863 178.357 176.600 -0.177 0.000 0.996 602 E CA 0.563 56.877 56.400 -0.143 0.000 0.832 602 E CB -0.124 29.513 29.700 -0.105 0.000 0.756 602 E HN 0.563 nan 8.360 nan 0.000 0.491 603 F N 0.576 120.245 119.950 -0.468 0.000 2.220 603 F HA 0.133 4.657 4.527 -0.004 0.000 0.290 603 F C 2.064 177.660 175.800 -0.340 0.000 1.080 603 F CA 1.145 58.831 58.000 -0.524 0.000 1.318 603 F CB -0.277 38.073 39.000 -1.083 0.000 1.063 603 F HN -0.063 nan 8.300 nan 0.000 0.498 604 A N 0.735 123.332 122.820 -0.371 0.000 1.898 604 A HA -0.088 4.230 4.320 -0.004 0.000 0.214 604 A C 2.020 179.437 177.584 -0.279 0.000 1.183 604 A CA 1.480 53.304 52.037 -0.356 0.000 0.622 604 A CB -0.943 18.004 19.000 -0.089 0.000 0.824 604 A HN 0.487 nan 8.150 nan 0.000 0.444 605 N N 0.399 118.985 118.700 -0.189 0.000 2.025 605 N HA -0.121 4.617 4.740 -0.004 0.000 0.194 605 N C -0.705 174.741 175.510 -0.106 0.000 1.044 605 N CA 1.932 54.906 53.050 -0.126 0.000 0.851 605 N CB -1.864 36.566 38.487 -0.095 0.000 1.036 605 N HN 0.270 nan 8.380 nan 0.000 0.422 606 P HA -0.086 nan 4.420 nan 0.000 0.216 606 P C 1.582 178.933 177.300 0.085 0.000 1.150 606 P CA 0.980 64.110 63.100 0.050 0.000 0.843 606 P CB -0.022 31.804 31.700 0.209 0.000 0.787 607 I N -1.737 118.815 120.570 -0.030 0.000 2.202 607 I HA -0.201 3.967 4.170 -0.004 0.000 0.242 607 I C 2.253 178.264 176.117 -0.177 0.000 1.091 607 I CA 1.295 62.554 61.300 -0.068 0.000 1.368 607 I CB -0.631 37.200 38.000 -0.281 0.000 1.058 607 I HN -0.106 nan 8.210 nan 0.000 0.410 608 L N 0.311 121.410 121.223 -0.206 0.000 2.093 608 L HA -0.179 4.159 4.340 -0.004 0.000 0.208 608 L C 2.577 179.310 176.870 -0.229 0.000 1.085 608 L CA 1.201 55.888 54.840 -0.255 0.000 0.755 608 L CB -0.543 41.419 42.059 -0.162 0.000 0.904 608 L HN 0.284 nan 8.230 nan 0.000 0.435 609 E N 0.501 120.612 120.200 -0.148 0.000 2.031 609 E HA -0.284 4.064 4.350 -0.004 0.000 0.193 609 E C 2.330 178.846 176.600 -0.139 0.000 0.994 609 E CA 1.327 57.658 56.400 -0.115 0.000 0.800 609 E CB 0.104 29.751 29.700 -0.087 0.000 0.752 609 E HN 0.174 nan 8.360 nan 0.000 0.447 610 R N 0.071 120.472 120.500 -0.166 0.000 2.083 610 R HA -0.106 4.232 4.340 -0.004 0.000 0.237 610 R C 2.205 178.394 176.300 -0.185 0.000 1.137 610 R CA 1.641 57.626 56.100 -0.191 0.000 0.951 610 R CB -0.524 29.621 30.300 -0.258 0.000 0.851 610 R HN 0.275 nan 8.270 nan 0.000 0.434 611 A N -0.877 121.774 122.820 -0.282 0.000 1.933 611 A HA -0.181 4.136 4.320 -0.004 0.000 0.218 611 A C 2.198 179.586 177.584 -0.327 0.000 1.175 611 A CA 1.997 53.775 52.037 -0.432 0.000 0.628 611 A CB -0.866 17.592 19.000 -0.905 0.000 0.814 611 A HN 0.410 nan 8.150 nan 0.000 0.444 612 S N -0.574 114.965 115.700 -0.269 0.000 2.368 612 S HA 0.002 4.470 4.470 -0.004 0.000 0.224 612 S C 2.146 176.796 174.600 0.084 0.000 1.029 612 S CA 1.388 59.634 58.200 0.077 0.000 0.988 612 S CB -0.421 62.807 63.200 0.048 0.000 0.838 612 S HN 0.799 nan 8.310 nan 0.000 0.462 613 A N 0.815 123.634 122.820 -0.002 0.000 2.015 613 A HA 0.101 4.418 4.320 -0.004 0.000 0.219 613 A C 2.032 179.625 177.584 0.016 0.000 1.163 613 A CA 1.248 53.283 52.037 -0.003 0.000 0.646 613 A CB -0.456 18.518 19.000 -0.043 0.000 0.806 613 A HN 0.627 nan 8.150 nan 0.000 0.448 614 M N -1.056 118.559 119.600 0.026 0.000 2.495 614 M HA 0.059 4.536 4.480 -0.004 0.000 0.237 614 M C 1.799 178.163 176.300 0.107 0.000 1.131 614 M CA 0.310 55.637 55.300 0.045 0.000 1.032 614 M CB 0.064 32.678 32.600 0.023 0.000 1.513 614 M HN 0.448 nan 8.290 nan 0.000 0.488 615 K N 1.353 121.851 120.400 0.164 0.000 2.015 615 K HA -0.240 4.077 4.320 -0.004 0.000 0.216 615 K C 1.041 177.692 176.600 0.085 0.000 1.052 615 K CA 2.117 58.516 56.287 0.187 0.000 0.937 615 K CB -0.026 32.577 32.500 0.172 0.000 0.719 615 K HN 0.262 nan 8.250 nan 0.000 0.446 616 D N 0.094 120.527 120.400 0.055 0.000 2.219 616 D HA -0.100 4.538 4.640 -0.004 0.000 0.205 616 D C 1.359 177.675 176.300 0.027 0.000 0.970 616 D CA 0.772 54.789 54.000 0.029 0.000 0.851 616 D CB -0.140 40.672 40.800 0.020 0.000 0.943 616 D HN 0.147 nan 8.370 nan 0.000 0.488 617 S N -0.496 115.226 115.700 0.036 0.000 2.942 617 S HA 0.151 4.619 4.470 -0.004 0.000 0.244 617 S C 0.884 175.508 174.600 0.041 0.000 1.011 617 S CA -0.131 58.087 58.200 0.031 0.000 1.102 617 S CB -0.555 62.661 63.200 0.026 0.000 0.812 617 S HN 0.103 nan 8.310 nan 0.000 0.486 618 L N 0.080 121.327 121.223 0.041 0.000 3.909 618 L HA 0.421 4.758 4.340 -0.004 0.000 0.209 618 L C 0.582 177.467 176.870 0.026 0.000 1.206 618 L CA -0.697 54.171 54.840 0.047 0.000 1.361 618 L CB -0.090 42.015 42.059 0.077 0.000 1.798 618 L HN 0.297 nan 8.230 nan 0.000 0.767 619 N N 0.000 118.709 118.700 0.015 0.000 1.763 619 N HA 0.000 4.738 4.740 -0.004 0.000 0.220 619 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 619 N CB 0.000 38.485 38.487 -0.003 0.000 1.341 619 N HN 0.000 nan 8.380 nan 0.000 0.667