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 1rzt_1_M DATA FIRST_RESID 249 DATA SEQUENCE ATNHNLHITE KLEVLAKAYS VQGDKWRALG YAKAINALKS FHKPVTSYQE DATA SEQUENCE ACSIPGIGKR MAEKIIEILE SGHLRKLDHI SESVPVLELF SNIWGAGTKT DATA SEQUENCE AQMWYQQGFR SLEDIRSQAS LTTQQAIGLK HYSDFLERMP REEATEIEQT DATA SEQUENCE VQKAAQAFNS GLLCVACGSY RRGKATCGDV DVLITHPDGR SHRGIFSRLL DATA SEQUENCE DSLRQEGFLT DDLVSQEENG QQQKYLGVCR LPGPGRRHRR LDIIVVPYSE DATA SEQUENCE FACALLYFTG SAHFNRSMRA LAKTKGMSLS EHALSTAVVR NTHGCKVGPG DATA SEQUENCE RVLPTPTEKD VFRLLGLPYR EPAERDW 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 249 A HA 0.000 nan 4.320 nan 0.000 0.244 249 A C 0.000 177.562 177.584 -0.036 0.000 1.274 249 A CA 0.000 52.022 52.037 -0.026 0.000 0.836 249 A CB 0.000 18.992 19.000 -0.014 0.000 0.831 250 T N 0.299 114.811 114.554 -0.070 0.000 1.616 250 T HA -0.115 4.235 4.350 0.000 0.000 0.650 250 T C -0.798 173.714 174.700 -0.314 0.000 0.943 250 T CA 0.555 62.544 62.100 -0.185 0.000 3.446 250 T CB -1.113 67.620 68.868 -0.226 0.000 2.003 250 T HN 0.983 nan 8.240 nan 0.000 0.436 251 N N 2.331 120.911 118.700 -0.200 0.000 2.406 251 N HA 0.163 4.903 4.740 0.000 0.000 0.251 251 N C 0.982 176.391 175.510 -0.168 0.000 1.069 251 N CA -0.347 52.628 53.050 -0.124 0.000 0.947 251 N CB 0.420 38.899 38.487 -0.013 0.000 1.111 251 N HN 0.633 nan 8.380 nan 0.000 0.497 252 H N 2.112 121.223 119.070 0.068 0.000 2.539 252 H HA 0.177 4.733 4.556 0.000 0.000 0.267 252 H C -0.162 175.222 175.328 0.093 0.000 0.982 252 H CA 0.247 56.343 56.048 0.078 0.000 1.146 252 H CB 0.474 30.271 29.762 0.058 0.000 1.382 252 H HN 0.538 nan 8.280 nan 0.000 0.577 253 N N 0.879 119.630 118.700 0.085 0.000 2.433 253 N HA -0.002 4.738 4.740 0.000 0.000 0.270 253 N C 1.273 176.638 175.510 -0.242 0.000 1.354 253 N CA 0.008 52.970 53.050 -0.147 0.000 0.889 253 N CB 0.924 39.337 38.487 -0.123 0.000 1.285 253 N HN 0.139 nan 8.380 nan 0.000 0.503 254 L N 2.112 123.298 121.223 -0.061 0.000 2.083 254 L HA -0.150 4.190 4.340 0.000 0.000 0.209 254 L C 2.429 179.277 176.870 -0.036 0.000 1.083 254 L CA 1.958 56.783 54.840 -0.025 0.000 0.752 254 L CB -0.558 41.527 42.059 0.042 0.000 0.899 254 L HN 0.361 nan 8.230 nan 0.000 0.433 255 H N -1.612 117.462 119.070 0.006 0.000 2.518 255 H HA -0.103 4.453 4.556 0.000 0.000 0.289 255 H C 1.977 177.301 175.328 -0.007 0.000 1.051 255 H CA 1.782 57.827 56.048 -0.005 0.000 1.280 255 H CB -0.457 29.299 29.762 -0.009 0.000 1.380 255 H HN 0.469 nan 8.280 nan 0.000 0.566 256 I N 1.403 121.745 120.570 -0.380 0.000 2.685 256 I HA -0.149 4.021 4.170 0.000 0.000 0.251 256 I C 2.787 178.830 176.117 -0.123 0.000 1.102 256 I CA 1.104 62.264 61.300 -0.233 0.000 1.442 256 I CB -0.269 37.544 38.000 -0.312 0.000 1.194 256 I HN 0.273 nan 8.210 nan 0.000 0.448 257 T N -1.201 113.273 114.554 -0.133 0.000 2.803 257 T HA -0.205 4.146 4.350 0.000 0.000 0.269 257 T C 1.589 176.271 174.700 -0.030 0.000 1.052 257 T CA 1.500 63.554 62.100 -0.077 0.000 1.136 257 T CB -0.502 68.317 68.868 -0.081 0.000 0.864 257 T HN 0.327 nan 8.240 nan 0.000 0.467 258 E N 0.894 121.081 120.200 -0.022 0.000 2.049 258 E HA -0.173 4.177 4.350 0.000 0.000 0.198 258 E C 2.491 179.098 176.600 0.013 0.000 1.007 258 E CA 1.308 57.710 56.400 0.004 0.000 0.809 258 E CB -0.006 29.703 29.700 0.015 0.000 0.749 258 E HN 0.426 nan 8.360 nan 0.000 0.450 259 K N 0.603 121.012 120.400 0.015 0.000 2.002 259 K HA -0.117 4.203 4.320 0.000 0.000 0.209 259 K C 2.302 178.930 176.600 0.048 0.000 1.048 259 K CA 0.921 57.227 56.287 0.031 0.000 0.930 259 K CB -0.679 31.844 32.500 0.039 0.000 0.714 259 K HN 0.218 nan 8.250 nan 0.000 0.438 260 L N 1.030 122.291 121.223 0.063 0.000 2.127 260 L HA -0.196 4.144 4.340 0.000 0.000 0.211 260 L C 2.494 179.443 176.870 0.132 0.000 1.089 260 L CA 1.169 56.099 54.840 0.149 0.000 0.757 260 L CB -0.465 41.663 42.059 0.115 0.000 0.899 260 L HN 0.175 nan 8.230 nan 0.000 0.434 261 E N 0.268 120.503 120.200 0.059 0.000 2.085 261 E HA -0.170 4.181 4.350 0.000 0.000 0.194 261 E C 2.131 178.734 176.600 0.005 0.000 0.994 261 E CA 1.192 57.614 56.400 0.036 0.000 0.801 261 E CB -0.132 29.580 29.700 0.020 0.000 0.743 261 E HN 0.217 nan 8.360 nan 0.000 0.453 262 V N 0.421 120.331 119.914 -0.007 0.000 2.287 262 V HA -0.247 3.873 4.120 0.000 0.000 0.248 262 V C 2.328 178.358 176.094 -0.107 0.000 1.053 262 V CA 1.597 63.871 62.300 -0.043 0.000 1.027 262 V CB -0.546 31.257 31.823 -0.034 0.000 0.646 262 V HN 0.267 nan 8.190 nan 0.000 0.447 263 L N 0.503 121.653 121.223 -0.121 0.000 2.017 263 L HA -0.067 4.274 4.340 0.000 0.000 0.208 263 L C 2.556 179.197 176.870 -0.381 0.000 1.073 263 L CA 2.242 56.904 54.840 -0.296 0.000 0.745 263 L CB -1.136 40.793 42.059 -0.217 0.000 0.894 263 L HN 0.258 nan 8.230 nan 0.000 0.432 264 A N -0.887 121.800 122.820 -0.222 0.000 1.892 264 A HA -0.303 4.017 4.320 0.000 0.000 0.218 264 A C 2.467 180.013 177.584 -0.064 0.000 1.188 264 A CA 2.194 54.163 52.037 -0.113 0.000 0.631 264 A CB -0.639 18.401 19.000 0.066 0.000 0.822 264 A HN 0.429 nan 8.150 nan 0.000 0.447 265 K N -0.512 119.849 120.400 -0.065 0.000 2.097 265 K HA -0.078 4.242 4.320 0.000 0.000 0.206 265 K C 2.206 178.752 176.600 -0.090 0.000 1.049 265 K CA 1.100 57.356 56.287 -0.051 0.000 0.933 265 K CB -0.306 32.172 32.500 -0.038 0.000 0.717 265 K HN 0.402 nan 8.250 nan 0.000 0.442 266 A N 0.479 123.195 122.820 -0.173 0.000 1.858 266 A HA -0.181 4.139 4.320 0.000 0.000 0.216 266 A C 1.900 179.359 177.584 -0.208 0.000 1.190 266 A CA 1.380 53.275 52.037 -0.238 0.000 0.617 266 A CB -0.882 17.893 19.000 -0.376 0.000 0.827 266 A HN 0.370 nan 8.150 nan 0.000 0.443 267 Y N 0.066 120.265 120.300 -0.169 0.000 2.293 267 Y HA -0.119 4.432 4.550 0.000 0.000 0.291 267 Y C 3.134 178.961 175.900 -0.121 0.000 1.137 267 Y CA 0.943 58.951 58.100 -0.154 0.000 1.202 267 Y CB -0.707 37.630 38.460 -0.206 0.000 0.990 267 Y HN 0.368 nan 8.280 nan 0.000 0.537 268 S N -0.142 115.583 115.700 0.042 0.000 2.348 268 S HA -0.151 4.319 4.470 0.000 0.000 0.221 268 S C 2.228 176.809 174.600 -0.031 0.000 1.033 268 S CA 1.697 59.892 58.200 -0.009 0.000 1.010 268 S CB -0.835 62.357 63.200 -0.013 0.000 0.891 268 S HN 0.314 nan 8.310 nan 0.000 0.442 269 V N -0.110 119.784 119.914 -0.035 0.000 2.809 269 V HA 0.035 4.155 4.120 0.000 0.000 0.256 269 V C 1.864 177.932 176.094 -0.043 0.000 1.080 269 V CA 1.542 63.820 62.300 -0.036 0.000 1.102 269 V CB -1.008 30.794 31.823 -0.035 0.000 0.705 269 V HN 0.503 nan 8.190 nan 0.000 0.475 270 Q N 0.936 120.710 119.800 -0.044 0.000 2.425 270 Q HA 0.321 4.661 4.340 0.000 0.000 0.204 270 Q C 1.731 177.714 176.000 -0.029 0.000 0.933 270 Q CA 0.665 56.443 55.803 -0.043 0.000 0.939 270 Q CB 0.508 29.224 28.738 -0.036 0.000 1.044 270 Q HN 0.919 nan 8.270 nan 0.000 0.513 271 G N 1.445 110.223 108.800 -0.036 0.000 2.179 271 G HA2 -0.197 3.763 3.960 0.000 0.000 0.220 271 G HA3 -0.197 3.763 3.960 0.000 0.000 0.220 271 G C -0.141 174.714 174.900 -0.075 0.000 0.990 271 G CA 0.008 45.070 45.100 -0.062 0.000 0.646 271 G HN 0.307 nan 8.290 nan 0.000 0.517 272 D N 1.485 121.864 120.400 -0.034 0.000 2.631 272 D HA 0.252 4.892 4.640 0.000 0.000 0.227 272 D C 1.948 178.181 176.300 -0.112 0.000 1.146 272 D CA 0.136 54.104 54.000 -0.054 0.000 1.009 272 D CB -0.096 40.692 40.800 -0.020 0.000 1.057 272 D HN 0.650 nan 8.370 nan 0.000 0.509 273 K N 0.276 120.528 120.400 -0.247 0.000 2.103 273 K HA -0.172 4.148 4.320 0.000 0.000 0.207 273 K C 1.609 178.030 176.600 -0.299 0.000 1.048 273 K CA 0.892 56.962 56.287 -0.362 0.000 0.930 273 K CB -0.344 31.780 32.500 -0.628 0.000 0.716 273 K HN 0.331 nan 8.250 nan 0.000 0.444 274 W N 1.516 122.798 121.300 -0.029 0.000 2.381 274 W HA 0.031 4.691 4.660 0.000 0.000 0.301 274 W C 2.744 179.239 176.519 -0.040 0.000 1.205 274 W CA 0.409 57.736 57.345 -0.030 0.000 1.285 274 W CB -0.046 29.391 29.460 -0.038 0.000 1.133 274 W HN 0.088 nan 8.180 nan 0.000 0.521 275 R N 0.835 121.398 120.500 0.105 0.000 2.092 275 R HA -0.101 4.239 4.340 0.000 0.000 0.231 275 R C 2.238 178.570 176.300 0.054 0.000 1.119 275 R CA 1.587 57.666 56.100 -0.033 0.000 0.970 275 R CB -0.482 29.578 30.300 -0.399 0.000 0.864 275 R HN 0.099 nan 8.270 nan 0.000 0.440 276 A N 0.830 123.666 122.820 0.027 0.000 1.930 276 A HA -0.127 4.193 4.320 0.000 0.000 0.217 276 A C 1.969 179.643 177.584 0.150 0.000 1.175 276 A CA 1.053 53.143 52.037 0.089 0.000 0.627 276 A CB -0.501 18.521 19.000 0.037 0.000 0.815 276 A HN 0.382 nan 8.150 nan 0.000 0.443 277 L N 0.232 121.540 121.223 0.141 0.000 2.046 277 L HA -0.000 4.340 4.340 0.000 0.000 0.208 277 L C 2.353 179.312 176.870 0.147 0.000 1.077 277 L CA 2.334 57.276 54.840 0.170 0.000 0.747 277 L CB -1.164 41.044 42.059 0.248 0.000 0.896 277 L HN 0.282 nan 8.230 nan 0.000 0.432 278 G N -1.556 107.335 108.800 0.152 0.000 2.440 278 G HA2 -0.344 3.616 3.960 0.000 0.000 0.218 278 G HA3 -0.344 3.616 3.960 0.000 0.000 0.218 278 G C 1.415 176.327 174.900 0.020 0.000 1.154 278 G CA 1.182 46.321 45.100 0.066 0.000 0.767 278 G HN 0.468 nan 8.290 nan 0.000 0.552 279 Y N 1.240 121.530 120.300 -0.017 0.000 2.145 279 Y HA 0.032 4.582 4.550 0.000 0.000 0.286 279 Y C 3.185 179.042 175.900 -0.072 0.000 1.145 279 Y CA 0.938 59.024 58.100 -0.024 0.000 1.148 279 Y CB -0.558 37.926 38.460 0.040 0.000 0.981 279 Y HN 0.262 nan 8.280 nan 0.000 0.507 280 A N 0.113 122.993 122.820 0.101 0.000 1.908 280 A HA -0.241 4.079 4.320 0.000 0.000 0.218 280 A C 2.182 179.622 177.584 -0.240 0.000 1.181 280 A CA 2.033 54.042 52.037 -0.046 0.000 0.627 280 A CB -0.530 18.508 19.000 0.064 0.000 0.818 280 A HN 0.436 nan 8.150 nan 0.000 0.445 281 K N -0.510 119.786 120.400 -0.173 0.000 2.097 281 K HA 0.025 4.345 4.320 0.000 0.000 0.205 281 K C 2.342 178.783 176.600 -0.265 0.000 1.050 281 K CA 0.947 57.093 56.287 -0.234 0.000 0.938 281 K CB -0.286 32.146 32.500 -0.113 0.000 0.718 281 K HN 0.441 nan 8.250 nan 0.000 0.442 282 A N 1.667 124.352 122.820 -0.224 0.000 1.877 282 A HA -0.145 4.175 4.320 0.000 0.000 0.216 282 A C 2.127 179.553 177.584 -0.263 0.000 1.186 282 A CA 1.253 53.142 52.037 -0.246 0.000 0.620 282 A CB -0.607 18.223 19.000 -0.283 0.000 0.822 282 A HN 0.156 nan 8.150 nan 0.000 0.443 283 I N 0.211 120.631 120.570 -0.250 0.000 2.208 283 I HA -0.294 3.877 4.170 0.000 0.000 0.245 283 I C 2.099 177.975 176.117 -0.401 0.000 1.097 283 I CA 1.289 62.436 61.300 -0.255 0.000 1.363 283 I CB -0.468 37.419 38.000 -0.188 0.000 1.051 283 I HN 0.327 nan 8.210 nan 0.000 0.413 284 N N 1.078 119.403 118.700 -0.624 0.000 2.166 284 N HA -0.127 4.613 4.740 0.000 0.000 0.186 284 N C 1.902 177.027 175.510 -0.641 0.000 1.019 284 N CA 1.580 53.955 53.050 -1.126 0.000 0.856 284 N CB -0.381 37.156 38.487 -1.584 0.000 0.993 284 N HN 0.362 nan 8.380 nan 0.000 0.426 285 A N 1.050 123.643 122.820 -0.379 0.000 1.902 285 A HA -0.088 4.232 4.320 0.000 0.000 0.217 285 A C 2.114 179.645 177.584 -0.089 0.000 1.181 285 A CA 0.965 52.902 52.037 -0.166 0.000 0.623 285 A CB -0.525 18.372 19.000 -0.171 0.000 0.818 285 A HN 0.104 nan 8.150 nan 0.000 0.443 286 L N -0.071 121.059 121.223 -0.156 0.000 2.017 286 L HA -0.120 4.220 4.340 0.000 0.000 0.208 286 L C 2.303 179.185 176.870 0.021 0.000 1.073 286 L CA 1.975 56.759 54.840 -0.093 0.000 0.745 286 L CB -1.055 40.915 42.059 -0.149 0.000 0.894 286 L HN 0.382 nan 8.230 nan 0.000 0.432 287 K N -0.639 119.746 120.400 -0.025 0.000 2.152 287 K HA -0.122 4.198 4.320 0.000 0.000 0.206 287 K C 1.831 178.569 176.600 0.231 0.000 1.048 287 K CA 1.614 57.952 56.287 0.085 0.000 0.933 287 K CB -0.089 32.456 32.500 0.075 0.000 0.721 287 K HN 0.453 nan 8.250 nan 0.000 0.447 288 S N -0.433 115.442 115.700 0.292 0.000 2.540 288 S HA 0.101 4.571 4.470 0.000 0.000 0.218 288 S C 0.433 175.232 174.600 0.331 0.000 0.977 288 S CA -0.726 57.679 58.200 0.343 0.000 0.918 288 S CB -0.284 63.188 63.200 0.454 0.000 0.806 288 S HN 0.167 nan 8.310 nan 0.000 0.496 289 F N 4.058 124.088 119.950 0.134 0.000 2.595 289 F HA 0.081 4.608 4.527 0.000 0.000 0.359 289 F C 1.938 177.828 175.800 0.150 0.000 1.147 289 F CA 0.084 58.150 58.000 0.109 0.000 1.341 289 F CB 0.638 39.647 39.000 0.016 0.000 1.104 289 F HN 0.402 nan 8.300 nan 0.000 0.603 290 H N 2.202 121.014 119.070 -0.430 0.000 2.563 290 H HA 0.154 4.710 4.556 0.000 0.000 0.272 290 H C -0.436 174.630 175.328 -0.437 0.000 1.005 290 H CA 0.690 56.551 56.048 -0.312 0.000 1.171 290 H CB -0.150 29.392 29.762 -0.367 0.000 1.351 290 H HN 0.504 nan 8.280 nan 0.000 0.602 291 K N -2.020 117.892 120.400 -0.813 0.000 2.711 291 K HA 0.339 4.659 4.320 0.000 0.000 0.294 291 K C -3.464 173.060 176.600 -0.127 0.000 1.037 291 K CA -2.026 53.848 56.287 -0.688 0.000 0.858 291 K CB 0.931 33.005 32.500 -0.710 0.000 1.521 291 K HN -0.172 nan 8.250 nan 0.000 0.386 292 P HA 0.036 nan 4.420 nan 0.000 0.271 292 P C -0.094 177.291 177.300 0.143 0.000 1.216 292 P CA -0.366 62.823 63.100 0.149 0.000 0.771 292 P CB 0.824 32.634 31.700 0.183 0.000 0.864 293 V N 3.897 123.895 119.914 0.140 0.000 2.585 293 V HA 0.050 4.170 4.120 0.000 0.000 0.296 293 V C 1.749 177.888 176.094 0.074 0.000 1.035 293 V CA 1.032 63.376 62.300 0.073 0.000 1.084 293 V CB 0.238 32.011 31.823 -0.083 0.000 0.953 293 V HN 0.774 nan 8.190 nan 0.000 0.483 294 T N -0.809 113.786 114.554 0.069 0.000 3.040 294 T HA 0.264 4.614 4.350 0.000 0.000 0.266 294 T C 0.403 175.138 174.700 0.058 0.000 1.005 294 T CA 0.356 62.494 62.100 0.063 0.000 0.906 294 T CB 0.239 69.141 68.868 0.057 0.000 1.082 294 T HN 0.774 nan 8.240 nan 0.000 0.531 295 S N -0.633 115.099 115.700 0.054 0.000 2.607 295 S HA 0.509 4.979 4.470 0.000 0.000 0.273 295 S C 0.154 174.804 174.600 0.084 0.000 1.148 295 S CA -0.940 57.306 58.200 0.077 0.000 0.833 295 S CB 1.197 64.445 63.200 0.080 0.000 1.130 295 S HN 0.094 nan 8.310 nan 0.000 0.470 296 Y N 1.093 121.386 120.300 -0.013 0.000 2.181 296 Y HA -0.155 4.395 4.550 0.000 0.000 0.288 296 Y C 2.739 178.620 175.900 -0.031 0.000 1.146 296 Y CA 2.310 60.395 58.100 -0.026 0.000 1.164 296 Y CB -0.129 38.321 38.460 -0.017 0.000 0.982 296 Y HN 0.914 nan 8.280 nan 0.000 0.515 297 Q N 0.354 120.313 119.800 0.264 0.000 2.084 297 Q HA -0.281 4.060 4.340 0.000 0.000 0.202 297 Q C 2.291 178.316 176.000 0.043 0.000 0.978 297 Q CA 2.021 57.921 55.803 0.161 0.000 0.844 297 Q CB -0.299 28.514 28.738 0.124 0.000 0.898 297 Q HN 0.682 nan 8.270 nan 0.000 0.426 298 E N -0.474 119.745 120.200 0.031 0.000 2.110 298 E HA -0.211 4.139 4.350 0.000 0.000 0.193 298 E C 1.808 178.330 176.600 -0.130 0.000 0.988 298 E CA 0.939 57.342 56.400 0.005 0.000 0.804 298 E CB -0.171 29.563 29.700 0.058 0.000 0.745 298 E HN 0.484 nan 8.360 nan 0.000 0.458 299 A N 0.602 123.314 122.820 -0.180 0.000 1.883 299 A HA -0.217 4.103 4.320 0.000 0.000 0.217 299 A C 2.444 179.851 177.584 -0.295 0.000 1.186 299 A CA 1.532 53.392 52.037 -0.296 0.000 0.624 299 A CB -0.986 17.820 19.000 -0.324 0.000 0.822 299 A HN 0.537 nan 8.150 nan 0.000 0.444 300 C N 0.325 119.468 119.300 -0.262 0.000 2.432 300 C HA -0.018 4.442 4.460 0.000 0.000 0.282 300 C C 3.121 178.039 174.990 -0.120 0.000 1.388 300 C CA 1.174 60.072 59.018 -0.200 0.000 1.777 300 C CB -1.342 26.315 27.740 -0.138 0.000 1.882 300 C HN 0.784 nan 8.230 nan 0.000 0.520 301 S N -0.094 115.549 115.700 -0.095 0.000 2.561 301 S HA 0.162 4.632 4.470 0.000 0.000 0.225 301 S C 0.352 174.918 174.600 -0.057 0.000 0.977 301 S CA 0.386 58.561 58.200 -0.041 0.000 0.926 301 S CB -0.538 62.671 63.200 0.016 0.000 0.769 301 S HN 0.609 nan 8.310 nan 0.000 0.533 302 I N 2.832 123.312 120.570 -0.150 0.000 2.342 302 I HA 0.338 4.508 4.170 0.000 0.000 0.291 302 I C -2.595 173.451 176.117 -0.119 0.000 1.010 302 I CA -2.712 58.489 61.300 -0.164 0.000 1.308 302 I CB 1.114 38.898 38.000 -0.360 0.000 1.400 302 I HN -0.081 nan 8.210 nan 0.000 0.488 303 P HA 0.100 nan 4.420 nan 0.000 0.266 303 P C 0.756 178.005 177.300 -0.084 0.000 1.215 303 P CA 0.596 63.663 63.100 -0.054 0.000 0.763 303 P CB 0.676 32.368 31.700 -0.013 0.000 0.806 304 G N 2.950 111.690 108.800 -0.100 0.000 2.218 304 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 304 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 304 G C -0.001 174.800 174.900 -0.165 0.000 0.994 304 G CA -0.509 44.517 45.100 -0.124 0.000 0.637 304 G HN 0.478 nan 8.290 nan 0.000 0.505 305 I N 1.882 122.345 120.570 -0.178 0.000 2.382 305 I HA 0.603 4.773 4.170 0.000 0.000 0.286 305 I C 1.000 176.997 176.117 -0.199 0.000 1.002 305 I CA -0.288 60.881 61.300 -0.218 0.000 1.135 305 I CB 1.587 39.430 38.000 -0.261 0.000 1.288 305 I HN 0.181 nan 8.210 nan 0.000 0.448 306 G N 4.521 113.205 108.800 -0.194 0.000 2.828 306 G HA2 0.346 4.306 3.960 0.000 0.000 0.244 306 G HA3 0.346 4.306 3.960 0.000 0.000 0.244 306 G C 0.501 175.286 174.900 -0.192 0.000 1.365 306 G CA -0.395 44.609 45.100 -0.159 0.000 1.041 306 G HN 0.539 nan 8.290 nan 0.000 0.560 307 K N -0.550 119.782 120.400 -0.113 0.000 2.057 307 K HA -0.026 4.295 4.320 0.000 0.000 0.206 307 K C 2.669 179.231 176.600 -0.062 0.000 1.050 307 K CA 0.626 56.877 56.287 -0.061 0.000 0.935 307 K CB -0.068 32.481 32.500 0.082 0.000 0.715 307 K HN 0.165 nan 8.250 nan 0.000 0.439 308 R N 0.401 120.866 120.500 -0.057 0.000 2.081 308 R HA -0.080 4.260 4.340 0.000 0.000 0.235 308 R C 2.216 178.458 176.300 -0.097 0.000 1.131 308 R CA 1.238 57.312 56.100 -0.043 0.000 0.960 308 R CB -0.341 29.936 30.300 -0.037 0.000 0.856 308 R HN 0.178 nan 8.270 nan 0.000 0.436 309 M N 0.229 119.720 119.600 -0.182 0.000 2.123 309 M HA 0.015 4.495 4.480 0.000 0.000 0.263 309 M C 2.171 178.334 176.300 -0.228 0.000 1.069 309 M CA 1.542 56.699 55.300 -0.238 0.000 1.133 309 M CB -0.602 31.818 32.600 -0.299 0.000 1.356 309 M HN 0.126 nan 8.290 nan 0.000 0.415 310 A N -0.715 121.916 122.820 -0.315 0.000 1.908 310 A HA -0.259 4.061 4.320 0.000 0.000 0.218 310 A C 2.131 179.552 177.584 -0.271 0.000 1.181 310 A CA 2.191 53.952 52.037 -0.459 0.000 0.627 310 A CB -1.006 17.404 19.000 -0.985 0.000 0.818 310 A HN 0.637 nan 8.150 nan 0.000 0.445 311 E N -0.167 119.966 120.200 -0.110 0.000 2.085 311 E HA -0.233 4.117 4.350 0.000 0.000 0.194 311 E C 1.961 178.595 176.600 0.057 0.000 0.994 311 E CA 1.641 58.108 56.400 0.111 0.000 0.801 311 E CB -0.086 29.697 29.700 0.138 0.000 0.743 311 E HN 0.657 nan 8.360 nan 0.000 0.453 312 K N 0.005 120.408 120.400 0.005 0.000 2.103 312 K HA -0.064 4.256 4.320 0.000 0.000 0.204 312 K C 2.194 178.797 176.600 0.004 0.000 1.052 312 K CA 0.958 57.258 56.287 0.021 0.000 0.945 312 K CB -0.029 32.483 32.500 0.021 0.000 0.722 312 K HN 0.220 nan 8.250 nan 0.000 0.443 313 I N 1.280 121.823 120.570 -0.045 0.000 2.179 313 I HA -0.291 3.879 4.170 0.000 0.000 0.242 313 I C 2.116 178.238 176.117 0.008 0.000 1.088 313 I CA 1.007 62.278 61.300 -0.048 0.000 1.357 313 I CB -0.249 37.684 38.000 -0.111 0.000 1.051 313 I HN 0.115 nan 8.210 nan 0.000 0.409 314 I N 0.633 121.223 120.570 0.032 0.000 2.286 314 I HA -0.279 3.891 4.170 0.000 0.000 0.248 314 I C 2.507 178.666 176.117 0.070 0.000 1.115 314 I CA 1.515 62.859 61.300 0.074 0.000 1.392 314 I CB -1.253 36.830 38.000 0.138 0.000 1.065 314 I HN 0.406 nan 8.210 nan 0.000 0.418 315 E N 1.239 121.480 120.200 0.069 0.000 2.077 315 E HA -0.208 4.142 4.350 0.000 0.000 0.193 315 E C 2.386 179.026 176.600 0.068 0.000 0.989 315 E CA 1.201 57.643 56.400 0.070 0.000 0.800 315 E CB 0.021 29.767 29.700 0.076 0.000 0.746 315 E HN 0.445 nan 8.360 nan 0.000 0.452 316 I N 0.475 121.082 120.570 0.062 0.000 2.252 316 I HA -0.253 3.918 4.170 0.000 0.000 0.245 316 I C 2.300 178.458 176.117 0.068 0.000 1.102 316 I CA 0.410 61.746 61.300 0.061 0.000 1.385 316 I CB -0.147 37.888 38.000 0.058 0.000 1.064 316 I HN 0.201 nan 8.210 nan 0.000 0.414 317 L N 0.591 121.860 121.223 0.078 0.000 2.046 317 L HA -0.189 4.151 4.340 0.000 0.000 0.208 317 L C 2.445 179.340 176.870 0.042 0.000 1.077 317 L CA 1.897 56.782 54.840 0.075 0.000 0.747 317 L CB -0.680 41.427 42.059 0.080 0.000 0.896 317 L HN 0.235 nan 8.230 nan 0.000 0.432 318 E N -1.635 118.592 120.200 0.045 0.000 2.086 318 E HA -0.088 4.262 4.350 0.000 0.000 0.190 318 E C 2.084 178.705 176.600 0.035 0.000 0.975 318 E CA 1.226 57.648 56.400 0.037 0.000 0.813 318 E CB -0.041 29.684 29.700 0.042 0.000 0.768 318 E HN 0.536 nan 8.360 nan 0.000 0.457 319 S N -1.085 114.644 115.700 0.047 0.000 2.483 319 S HA 0.226 4.696 4.470 0.000 0.000 0.221 319 S C 1.725 176.346 174.600 0.036 0.000 1.030 319 S CA 0.449 58.687 58.200 0.063 0.000 0.925 319 S CB 0.829 64.088 63.200 0.098 0.000 0.795 319 S HN 0.355 nan 8.310 nan 0.000 0.511 320 G N 0.830 109.619 108.800 -0.017 0.000 2.175 320 G HA2 -0.169 3.791 3.960 0.000 0.000 0.244 320 G HA3 -0.169 3.791 3.960 0.000 0.000 0.244 320 G C 0.069 174.764 174.900 -0.341 0.000 0.982 320 G CA 0.353 45.359 45.100 -0.156 0.000 0.641 320 G HN 0.653 nan 8.290 nan 0.000 0.527 321 H N -1.732 117.360 119.070 0.036 0.000 2.906 321 H HA 0.728 5.284 4.556 0.000 0.000 0.337 321 H C -1.017 174.333 175.328 0.036 0.000 1.257 321 H CA -0.693 55.373 56.048 0.030 0.000 1.192 321 H CB 1.747 31.521 29.762 0.019 0.000 1.912 321 H HN 0.317 nan 8.280 nan 0.000 0.573 322 L N 1.658 122.997 121.223 0.194 0.000 2.492 322 L HA 0.306 4.646 4.340 0.000 0.000 0.258 322 L C 0.765 177.695 176.870 0.100 0.000 1.028 322 L CA -0.245 54.669 54.840 0.122 0.000 0.900 322 L CB 0.738 42.856 42.059 0.098 0.000 1.191 322 L HN 0.452 nan 8.230 nan 0.000 0.459 323 R N 1.065 121.622 120.500 0.096 0.000 2.174 323 R HA -0.237 4.103 4.340 0.000 0.000 0.253 323 R C 1.698 178.063 176.300 0.108 0.000 1.165 323 R CA 1.847 57.994 56.100 0.077 0.000 0.984 323 R CB -0.203 30.166 30.300 0.115 0.000 0.873 323 R HN 0.463 nan 8.270 nan 0.000 0.456 324 K N 0.912 121.389 120.400 0.128 0.000 2.160 324 K HA -0.100 4.220 4.320 0.000 0.000 0.206 324 K C 1.493 178.125 176.600 0.054 0.000 1.047 324 K CA 1.294 57.661 56.287 0.134 0.000 0.930 324 K CB -0.204 32.361 32.500 0.109 0.000 0.720 324 K HN 0.189 nan 8.250 nan 0.000 0.450 325 L N 0.433 121.663 121.223 0.013 0.000 2.456 325 L HA -0.115 4.225 4.340 0.000 0.000 0.224 325 L C 0.888 177.703 176.870 -0.093 0.000 1.148 325 L CA 0.803 55.623 54.840 -0.034 0.000 0.825 325 L CB -0.207 41.849 42.059 -0.005 0.000 0.937 325 L HN 0.191 nan 8.230 nan 0.000 0.450 326 D N -1.539 118.757 120.400 -0.174 0.000 2.340 326 D HA 0.020 4.660 4.640 0.000 0.000 0.217 326 D C 0.999 176.981 176.300 -0.529 0.000 1.081 326 D CA 0.471 54.266 54.000 -0.341 0.000 0.842 326 D CB 0.365 40.912 40.800 -0.423 0.000 0.934 326 D HN 0.405 nan 8.370 nan 0.000 0.511 327 H N -0.254 118.791 119.070 -0.042 0.000 2.916 327 H HA 0.262 4.818 4.556 0.000 0.000 0.262 327 H C 0.626 175.914 175.328 -0.066 0.000 1.178 327 H CA -0.244 55.778 56.048 -0.043 0.000 1.090 327 H CB 1.396 31.141 29.762 -0.029 0.000 1.657 327 H HN 0.072 nan 8.280 nan 0.000 0.601 328 I N 2.009 122.563 120.570 -0.026 0.000 2.533 328 I HA -0.076 4.094 4.170 0.000 0.000 0.284 328 I C 1.106 177.184 176.117 -0.066 0.000 1.109 328 I CA 0.139 61.390 61.300 -0.081 0.000 1.412 328 I CB 0.698 38.627 38.000 -0.118 0.000 1.396 328 I HN 0.062 nan 8.210 nan 0.000 0.543 329 S N 4.967 120.621 115.700 -0.076 0.000 2.558 329 S HA -0.072 4.398 4.470 0.000 0.000 0.291 329 S C 1.335 175.891 174.600 -0.074 0.000 1.306 329 S CA -0.287 57.873 58.200 -0.068 0.000 1.056 329 S CB 0.378 63.520 63.200 -0.096 0.000 0.836 329 S HN 0.724 nan 8.310 nan 0.000 0.504 330 E N 2.653 122.827 120.200 -0.043 0.000 2.516 330 E HA -0.048 4.302 4.350 0.000 0.000 0.199 330 E C 1.452 178.031 176.600 -0.036 0.000 1.069 330 E CA 0.850 57.233 56.400 -0.028 0.000 0.876 330 E CB -0.193 29.510 29.700 0.006 0.000 0.843 330 E HN 0.665 nan 8.360 nan 0.000 0.530 331 S N 0.182 115.814 115.700 -0.113 0.000 2.496 331 S HA -0.017 4.453 4.470 0.000 0.000 0.224 331 S C 1.962 176.416 174.600 -0.243 0.000 0.996 331 S CA 0.259 58.300 58.200 -0.265 0.000 0.927 331 S CB -0.156 62.628 63.200 -0.693 0.000 0.774 331 S HN 0.144 nan 8.310 nan 0.000 0.524 332 V N 3.509 123.319 119.914 -0.174 0.000 2.250 332 V HA -0.140 3.980 4.120 0.000 0.000 0.250 332 V C -0.300 175.726 176.094 -0.113 0.000 1.060 332 V CA 2.363 64.577 62.300 -0.143 0.000 1.030 332 V CB -1.730 30.017 31.823 -0.126 0.000 0.643 332 V HN 0.390 nan 8.190 nan 0.000 0.445 333 P HA -0.110 nan 4.420 nan 0.000 0.216 333 P C 1.833 179.066 177.300 -0.111 0.000 1.150 333 P CA 1.276 64.333 63.100 -0.071 0.000 0.837 333 P CB -0.046 31.625 31.700 -0.050 0.000 0.786 334 V N -0.840 118.983 119.914 -0.152 0.000 2.379 334 V HA -0.172 3.948 4.120 0.000 0.000 0.245 334 V C 2.369 178.200 176.094 -0.438 0.000 1.044 334 V CA 1.440 63.545 62.300 -0.325 0.000 1.036 334 V CB -1.114 30.613 31.823 -0.160 0.000 0.664 334 V HN 0.070 nan 8.190 nan 0.000 0.453 335 L N 0.027 121.124 121.223 -0.210 0.000 2.083 335 L HA -0.195 4.145 4.340 0.000 0.000 0.209 335 L C 2.563 179.437 176.870 0.006 0.000 1.083 335 L CA 1.945 56.747 54.840 -0.063 0.000 0.752 335 L CB -0.493 41.517 42.059 -0.082 0.000 0.899 335 L HN 0.457 nan 8.230 nan 0.000 0.433 336 E N 0.545 120.728 120.200 -0.029 0.000 2.072 336 E HA -0.252 4.098 4.350 0.000 0.000 0.191 336 E C 2.246 178.907 176.600 0.102 0.000 0.985 336 E CA 0.834 57.253 56.400 0.031 0.000 0.801 336 E CB 0.019 29.724 29.700 0.009 0.000 0.750 336 E HN 0.282 nan 8.360 nan 0.000 0.452 337 L N 0.394 121.641 121.223 0.040 0.000 1.989 337 L HA -0.164 4.176 4.340 0.000 0.000 0.211 337 L C 2.089 179.174 176.870 0.358 0.000 1.071 337 L CA 1.842 56.757 54.840 0.126 0.000 0.749 337 L CB -0.595 41.408 42.059 -0.093 0.000 0.890 337 L HN 0.255 nan 8.230 nan 0.000 0.431 338 F N -0.694 119.411 119.950 0.259 0.000 2.146 338 F HA -0.192 4.336 4.527 0.000 0.000 0.298 338 F C 2.534 178.536 175.800 0.337 0.000 1.096 338 F CA 0.658 58.879 58.000 0.369 0.000 1.275 338 F CB -0.544 38.748 39.000 0.488 0.000 1.008 338 F HN 0.308 nan 8.300 nan 0.000 0.480 339 S N -0.596 115.340 115.700 0.393 0.000 2.607 339 S HA -0.068 4.402 4.470 0.000 0.000 0.224 339 S C 1.180 175.901 174.600 0.202 0.000 0.969 339 S CA 0.400 58.734 58.200 0.224 0.000 0.927 339 S CB -0.461 62.804 63.200 0.108 0.000 0.772 339 S HN 0.249 nan 8.310 nan 0.000 0.533 340 N N 1.329 120.200 118.700 0.286 0.000 2.515 340 N HA 0.261 5.001 4.740 0.000 0.000 0.185 340 N C -0.076 175.575 175.510 0.235 0.000 1.109 340 N CA 0.198 53.376 53.050 0.213 0.000 0.903 340 N CB -0.208 38.409 38.487 0.218 0.000 0.969 340 N HN 0.544 nan 8.380 nan 0.000 0.450 341 I N 0.500 121.301 120.570 0.384 0.000 2.352 341 I HA 0.042 4.212 4.170 0.000 0.000 0.290 341 I C 0.222 176.549 176.117 0.350 0.000 1.036 341 I CA -0.747 60.806 61.300 0.421 0.000 1.336 341 I CB 0.534 38.818 38.000 0.474 0.000 1.407 341 I HN 0.082 nan 8.210 nan 0.000 0.497 342 W N 7.127 128.566 121.300 0.231 0.000 2.322 342 W HA 0.329 4.989 4.660 0.000 0.000 0.328 342 W C 1.224 177.834 176.519 0.151 0.000 1.395 342 W CA 1.423 58.874 57.345 0.177 0.000 1.267 342 W CB 0.527 30.117 29.460 0.218 0.000 1.259 342 W HN 0.788 nan 8.180 nan 0.000 0.560 343 G N 3.119 111.750 108.800 -0.282 0.000 2.213 343 G HA2 -0.104 3.856 3.960 0.000 0.000 0.226 343 G HA3 -0.104 3.856 3.960 0.000 0.000 0.226 343 G C -0.219 174.626 174.900 -0.092 0.000 0.992 343 G CA -0.198 44.802 45.100 -0.167 0.000 0.632 343 G HN 1.309 nan 8.290 nan 0.000 0.511 344 A N 0.554 123.350 122.820 -0.040 0.000 2.267 344 A HA 0.854 5.174 4.320 0.000 0.000 0.315 344 A C 0.775 178.299 177.584 -0.101 0.000 1.297 344 A CA 0.881 52.870 52.037 -0.080 0.000 0.865 344 A CB 0.855 19.893 19.000 0.063 0.000 1.165 344 A HN 1.566 nan 8.150 nan 0.000 0.513 345 G N 0.115 108.819 108.800 -0.161 0.000 2.543 345 G HA2 0.372 4.332 3.960 0.000 0.000 0.267 345 G HA3 0.372 4.332 3.960 0.000 0.000 0.267 345 G C 1.052 175.891 174.900 -0.102 0.000 1.406 345 G CA 0.668 45.689 45.100 -0.132 0.000 1.048 345 G HN 0.620 nan 8.290 nan 0.000 0.548 346 T N -0.681 113.818 114.554 -0.091 0.000 2.788 346 T HA -0.078 4.273 4.350 0.000 0.000 0.268 346 T C 2.259 176.912 174.700 -0.078 0.000 1.044 346 T CA 1.684 63.744 62.100 -0.066 0.000 1.139 346 T CB -0.278 68.546 68.868 -0.072 0.000 0.867 346 T HN 0.248 nan 8.240 nan 0.000 0.454 347 K N 0.616 120.949 120.400 -0.112 0.000 2.057 347 K HA 0.016 4.336 4.320 0.000 0.000 0.206 347 K C 2.464 178.953 176.600 -0.186 0.000 1.050 347 K CA 1.415 57.630 56.287 -0.120 0.000 0.935 347 K CB -1.027 31.403 32.500 -0.117 0.000 0.715 347 K HN 0.367 nan 8.250 nan 0.000 0.439 348 T N 1.509 115.887 114.554 -0.294 0.000 2.777 348 T HA -0.081 4.270 4.350 0.000 0.000 0.266 348 T C 1.986 176.338 174.700 -0.580 0.000 1.040 348 T CA 1.405 63.146 62.100 -0.599 0.000 1.141 348 T CB -0.210 68.185 68.868 -0.789 0.000 0.868 348 T HN 0.302 nan 8.240 nan 0.000 0.444 349 A N 1.532 124.232 122.820 -0.199 0.000 1.883 349 A HA -0.210 4.110 4.320 0.000 0.000 0.217 349 A C 2.290 180.051 177.584 0.296 0.000 1.186 349 A CA 1.723 53.900 52.037 0.234 0.000 0.624 349 A CB -0.746 18.421 19.000 0.277 0.000 0.822 349 A HN 0.547 nan 8.150 nan 0.000 0.444 350 Q N -1.358 118.507 119.800 0.108 0.000 2.061 350 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 350 Q C 2.234 178.324 176.000 0.149 0.000 0.984 350 Q CA 1.777 57.650 55.803 0.116 0.000 0.846 350 Q CB -0.297 28.455 28.738 0.023 0.000 0.902 350 Q HN 0.816 nan 8.270 nan 0.000 0.421 351 M N -0.347 119.270 119.600 0.028 0.000 2.067 351 M HA -0.205 4.275 4.480 0.000 0.000 0.260 351 M C 1.391 177.779 176.300 0.147 0.000 1.069 351 M CA 1.621 56.931 55.300 0.016 0.000 1.117 351 M CB -0.116 32.415 32.600 -0.116 0.000 1.334 351 M HN 0.279 nan 8.290 nan 0.000 0.407 352 W N -0.174 121.181 121.300 0.093 0.000 2.338 352 W HA -0.224 4.437 4.660 0.000 0.000 0.304 352 W C 2.359 178.944 176.519 0.111 0.000 1.212 352 W CA 1.197 58.595 57.345 0.087 0.000 1.264 352 W CB -1.622 27.814 29.460 -0.041 0.000 1.142 352 W HN 0.409 nan 8.180 nan 0.000 0.512 353 Y N 1.352 121.912 120.300 0.433 0.000 2.224 353 Y HA -0.255 4.295 4.550 0.000 0.000 0.289 353 Y C 2.757 178.718 175.900 0.101 0.000 1.146 353 Y CA 2.399 60.695 58.100 0.326 0.000 1.182 353 Y CB -0.580 38.044 38.460 0.272 0.000 0.983 353 Y HN -0.124 nan 8.280 nan 0.000 0.524 354 Q N 0.602 120.525 119.800 0.205 0.000 2.224 354 Q HA -0.203 4.137 4.340 0.000 0.000 0.203 354 Q C 1.397 177.329 176.000 -0.114 0.000 0.970 354 Q CA 1.616 57.456 55.803 0.062 0.000 0.865 354 Q CB -0.125 28.657 28.738 0.072 0.000 0.922 354 Q HN 0.661 nan 8.270 nan 0.000 0.445 355 Q N -1.244 118.412 119.800 -0.240 0.000 2.415 355 Q HA 0.105 4.445 4.340 0.000 0.000 0.206 355 Q C 0.684 176.269 176.000 -0.692 0.000 0.946 355 Q CA 0.438 55.935 55.803 -0.510 0.000 0.951 355 Q CB 0.297 28.582 28.738 -0.755 0.000 1.026 355 Q HN 0.583 nan 8.270 nan 0.000 0.510 356 G N 0.513 109.035 108.800 -0.463 0.000 2.157 356 G HA2 -0.276 3.684 3.960 0.000 0.000 0.248 356 G HA3 -0.276 3.684 3.960 0.000 0.000 0.248 356 G C -0.046 174.771 174.900 -0.139 0.000 0.979 356 G CA -0.409 44.495 45.100 -0.326 0.000 0.650 356 G HN 0.372 nan 8.290 nan 0.000 0.529 357 F N 0.116 120.059 119.950 -0.011 0.000 2.429 357 F HA 0.575 5.102 4.527 0.000 0.000 0.348 357 F C 1.702 177.670 175.800 0.279 0.000 1.109 357 F CA -0.882 57.156 58.000 0.063 0.000 1.232 357 F CB 0.800 39.752 39.000 -0.081 0.000 1.157 357 F HN -0.130 nan 8.300 nan 0.000 0.564 358 R N 0.451 121.219 120.500 0.447 0.000 2.568 358 R HA 0.112 4.453 4.340 0.000 0.000 0.254 358 R C -0.145 176.274 176.300 0.197 0.000 0.925 358 R CA 0.251 56.512 56.100 0.268 0.000 1.025 358 R CB 0.683 31.034 30.300 0.085 0.000 1.428 358 R HN 0.645 nan 8.270 nan 0.000 0.573 359 S N -0.899 114.947 115.700 0.243 0.000 2.634 359 S HA 0.425 4.895 4.470 0.000 0.000 0.296 359 S C 1.027 175.700 174.600 0.122 0.000 1.104 359 S CA -0.783 57.492 58.200 0.124 0.000 0.920 359 S CB 1.685 64.895 63.200 0.017 0.000 1.111 359 S HN -0.003 nan 8.310 nan 0.000 0.493 360 L N 0.407 121.629 121.223 -0.001 0.000 2.275 360 L HA -0.018 4.322 4.340 0.000 0.000 0.215 360 L C 2.704 179.460 176.870 -0.190 0.000 1.119 360 L CA 1.487 56.255 54.840 -0.120 0.000 0.790 360 L CB -0.494 41.410 42.059 -0.257 0.000 0.919 360 L HN 0.842 nan 8.230 nan 0.000 0.443 361 E N 0.632 120.743 120.200 -0.149 0.000 2.072 361 E HA -0.206 4.144 4.350 0.000 0.000 0.191 361 E C 1.646 178.108 176.600 -0.230 0.000 0.985 361 E CA 1.404 57.705 56.400 -0.165 0.000 0.801 361 E CB -0.047 29.585 29.700 -0.113 0.000 0.750 361 E HN 0.330 nan 8.360 nan 0.000 0.452 362 D N 0.318 120.582 120.400 -0.226 0.000 2.104 362 D HA -0.159 4.481 4.640 0.000 0.000 0.194 362 D C 1.926 177.785 176.300 -0.735 0.000 0.994 362 D CA 1.097 54.876 54.000 -0.368 0.000 0.830 362 D CB -0.180 40.504 40.800 -0.194 0.000 0.959 362 D HN 0.236 nan 8.370 nan 0.000 0.452 363 I N 0.921 121.046 120.570 -0.743 0.000 2.099 363 I HA -0.233 3.937 4.170 0.000 0.000 0.239 363 I C 2.528 178.232 176.117 -0.689 0.000 1.066 363 I CA 1.043 61.747 61.300 -0.993 0.000 1.324 363 I CB -1.101 36.319 38.000 -0.967 0.000 1.037 363 I HN 0.068 nan 8.210 nan 0.000 0.401 364 R N 0.554 120.783 120.500 -0.453 0.000 2.096 364 R HA -0.210 4.130 4.340 0.000 0.000 0.240 364 R C 2.565 178.688 176.300 -0.295 0.000 1.139 364 R CA 2.307 58.219 56.100 -0.314 0.000 0.952 364 R CB -0.262 29.901 30.300 -0.229 0.000 0.854 364 R HN 0.306 nan 8.270 nan 0.000 0.436 365 S N -0.633 114.883 115.700 -0.308 0.000 2.387 365 S HA -0.095 4.375 4.470 0.000 0.000 0.226 365 S C 1.404 175.842 174.600 -0.270 0.000 1.026 365 S CA 1.299 59.350 58.200 -0.248 0.000 0.972 365 S CB 0.160 63.236 63.200 -0.206 0.000 0.814 365 S HN 0.538 nan 8.310 nan 0.000 0.477 366 Q N -0.534 119.003 119.800 -0.438 0.000 2.179 366 Q HA 0.473 4.814 4.340 0.000 0.000 0.244 366 Q C 0.198 175.943 176.000 -0.424 0.000 0.808 366 Q CA 0.045 55.623 55.803 -0.376 0.000 0.955 366 Q CB 0.956 29.517 28.738 -0.295 0.000 1.141 366 Q HN 0.467 nan 8.270 nan 0.000 0.485 367 A N 1.199 123.583 122.820 -0.727 0.000 2.304 367 A HA 0.445 4.765 4.320 0.000 0.000 0.271 367 A C -0.001 177.509 177.584 -0.124 0.000 1.091 367 A CA -0.249 51.490 52.037 -0.497 0.000 0.812 367 A CB 0.961 19.274 19.000 -1.146 0.000 1.056 367 A HN 0.081 nan 8.150 nan 0.000 0.489 368 S N 0.602 116.396 115.700 0.157 0.000 2.499 368 S HA 0.555 5.026 4.470 0.000 0.000 0.275 368 S C -0.590 174.166 174.600 0.260 0.000 1.257 368 S CA -0.367 57.939 58.200 0.177 0.000 1.050 368 S CB -0.590 62.736 63.200 0.210 0.000 0.937 368 S HN 0.483 nan 8.310 nan 0.000 0.490 369 L N 4.445 125.761 121.223 0.155 0.000 2.365 369 L HA 0.475 4.816 4.340 0.000 0.000 0.273 369 L C 0.748 177.703 176.870 0.142 0.000 1.000 369 L CA -0.898 54.059 54.840 0.195 0.000 0.819 369 L CB 2.395 44.511 42.059 0.094 0.000 1.284 369 L HN 0.766 nan 8.230 nan 0.000 0.418 370 T N -2.282 112.366 114.554 0.156 0.000 2.754 370 T HA 0.106 4.456 4.350 0.000 0.000 0.286 370 T C 1.142 175.908 174.700 0.111 0.000 0.997 370 T CA -0.290 61.879 62.100 0.114 0.000 0.982 370 T CB 0.935 69.868 68.868 0.109 0.000 1.027 370 T HN 0.609 nan 8.240 nan 0.000 0.529 371 T N 0.773 115.385 114.554 0.095 0.000 2.708 371 T HA -0.145 4.205 4.350 0.000 0.000 0.266 371 T C 2.169 176.937 174.700 0.114 0.000 1.037 371 T CA 1.750 63.901 62.100 0.084 0.000 1.146 371 T CB -0.380 68.530 68.868 0.071 0.000 0.865 371 T HN 0.650 nan 8.240 nan 0.000 0.435 372 Q N 0.763 120.661 119.800 0.165 0.000 2.050 372 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 372 Q C 2.606 178.782 176.000 0.292 0.000 0.980 372 Q CA 1.363 57.318 55.803 0.254 0.000 0.840 372 Q CB -0.238 28.750 28.738 0.418 0.000 0.898 372 Q HN 0.600 nan 8.270 nan 0.000 0.424 373 Q N 0.178 120.137 119.800 0.265 0.000 2.135 373 Q HA -0.171 4.169 4.340 0.000 0.000 0.204 373 Q C 2.099 178.216 176.000 0.195 0.000 0.981 373 Q CA 1.394 57.363 55.803 0.277 0.000 0.856 373 Q CB -0.239 28.676 28.738 0.295 0.000 0.902 373 Q HN 0.401 nan 8.270 nan 0.000 0.425 374 A N 0.545 123.437 122.820 0.119 0.000 1.972 374 A HA -0.160 4.160 4.320 0.000 0.000 0.219 374 A C 1.975 179.552 177.584 -0.012 0.000 1.169 374 A CA 1.079 53.135 52.037 0.031 0.000 0.635 374 A CB -0.494 18.509 19.000 0.006 0.000 0.810 374 A HN 0.321 nan 8.150 nan 0.000 0.446 375 I N -0.672 119.920 120.570 0.036 0.000 2.286 375 I HA -0.126 4.044 4.170 0.000 0.000 0.245 375 I C 2.690 178.824 176.117 0.030 0.000 1.104 375 I CA 0.983 62.277 61.300 -0.009 0.000 1.397 375 I CB -0.581 37.465 38.000 0.076 0.000 1.072 375 I HN 0.385 nan 8.210 nan 0.000 0.417 376 G N 1.135 110.065 108.800 0.216 0.000 2.422 376 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 376 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 376 G C 1.656 176.655 174.900 0.166 0.000 1.146 376 G CA 0.569 45.867 45.100 0.329 0.000 0.769 376 G HN 0.246 nan 8.290 nan 0.000 0.547 377 L N 1.516 122.809 121.223 0.116 0.000 2.027 377 L HA 0.036 4.376 4.340 0.000 0.000 0.206 377 L C 2.875 179.718 176.870 -0.045 0.000 1.074 377 L CA 2.575 57.461 54.840 0.076 0.000 0.745 377 L CB -0.515 41.544 42.059 -0.001 0.000 0.898 377 L HN 0.410 nan 8.230 nan 0.000 0.433 378 K N -2.330 117.947 120.400 -0.205 0.000 2.362 378 K HA -0.155 4.165 4.320 0.000 0.000 0.200 378 K C 0.629 176.967 176.600 -0.436 0.000 1.046 378 K CA 1.421 57.505 56.287 -0.339 0.000 0.952 378 K CB -0.403 31.821 32.500 -0.460 0.000 0.753 378 K HN 0.450 nan 8.250 nan 0.000 0.466 379 H N -0.719 118.135 119.070 -0.359 0.000 2.528 379 H HA 0.068 4.624 4.556 0.000 0.000 0.282 379 H C 0.573 175.587 175.328 -0.523 0.000 1.097 379 H CA -0.678 54.974 56.048 -0.659 0.000 1.121 379 H CB -0.195 28.702 29.762 -1.442 0.000 1.590 379 H HN 0.252 nan 8.280 nan 0.000 0.553 380 Y N 2.056 122.249 120.300 -0.180 0.000 2.002 380 Y HA -0.373 4.177 4.550 0.000 0.000 0.268 380 Y C 2.342 178.259 175.900 0.028 0.000 1.177 380 Y CA 2.392 60.478 58.100 -0.024 0.000 1.111 380 Y CB -0.066 38.400 38.460 0.011 0.000 0.952 380 Y HN 0.071 nan 8.280 nan 0.000 0.491 381 S N 0.148 115.986 115.700 0.230 0.000 2.359 381 S HA -0.215 4.255 4.470 0.000 0.000 0.224 381 S C 1.543 176.188 174.600 0.074 0.000 1.035 381 S CA 1.420 59.717 58.200 0.161 0.000 1.018 381 S CB -0.516 62.780 63.200 0.160 0.000 0.876 381 S HN 0.542 nan 8.310 nan 0.000 0.448 382 D N 0.866 121.297 120.400 0.051 0.000 2.104 382 D HA -0.057 4.583 4.640 0.000 0.000 0.194 382 D C 1.536 177.981 176.300 0.241 0.000 0.994 382 D CA 0.926 54.987 54.000 0.103 0.000 0.830 382 D CB -0.333 40.505 40.800 0.063 0.000 0.959 382 D HN 0.287 nan 8.370 nan 0.000 0.452 383 F N 0.333 120.283 119.950 0.001 0.000 2.365 383 F HA 0.038 4.565 4.527 0.000 0.000 0.300 383 F C 2.250 178.022 175.800 -0.046 0.000 1.090 383 F CA 0.201 58.189 58.000 -0.019 0.000 1.408 383 F CB -0.805 38.199 39.000 0.007 0.000 1.060 383 F HN 0.018 nan 8.300 nan 0.000 0.534 384 L N -0.705 120.566 121.223 0.080 0.000 2.418 384 L HA -0.003 4.337 4.340 0.000 0.000 0.218 384 L C 1.139 178.038 176.870 0.048 0.000 1.125 384 L CA 0.305 55.146 54.840 0.002 0.000 0.835 384 L CB -0.113 41.885 42.059 -0.102 0.000 0.953 384 L HN 0.036 nan 8.230 nan 0.000 0.454 385 E N 0.870 121.115 120.200 0.074 0.000 2.349 385 E HA 0.148 4.498 4.350 0.000 0.000 0.265 385 E C -0.346 176.295 176.600 0.068 0.000 1.064 385 E CA -0.597 55.846 56.400 0.070 0.000 0.886 385 E CB 0.815 30.560 29.700 0.076 0.000 1.036 385 E HN 0.059 nan 8.360 nan 0.000 0.413 386 R N 3.471 124.006 120.500 0.059 0.000 2.474 386 R HA 0.312 4.652 4.340 0.000 0.000 0.295 386 R C 0.153 176.486 176.300 0.055 0.000 0.980 386 R CA -0.570 55.563 56.100 0.055 0.000 0.934 386 R CB 1.225 31.556 30.300 0.052 0.000 1.101 386 R HN 0.623 nan 8.270 nan 0.000 0.469 387 M N 1.135 120.768 119.600 0.056 0.000 2.409 387 M HA 0.525 5.005 4.480 0.000 0.000 0.329 387 M C -2.436 173.901 176.300 0.062 0.000 1.180 387 M CA -2.066 53.267 55.300 0.056 0.000 1.053 387 M CB 1.313 33.943 32.600 0.051 0.000 1.586 387 M HN 0.065 nan 8.290 nan 0.000 0.461 388 P HA 0.096 nan 4.420 nan 0.000 0.268 388 P C -0.072 177.280 177.300 0.088 0.000 1.205 388 P CA -0.202 62.934 63.100 0.060 0.000 0.771 388 P CB 0.454 32.183 31.700 0.049 0.000 0.858 389 R N 2.274 122.834 120.500 0.101 0.000 2.159 389 R HA -0.204 4.136 4.340 0.000 0.000 0.237 389 R C 0.915 177.335 176.300 0.201 0.000 1.131 389 R CA 1.620 57.830 56.100 0.182 0.000 0.982 389 R CB -0.655 29.713 30.300 0.113 0.000 0.868 389 R HN 0.257 nan 8.270 nan 0.000 0.453 390 E N 1.207 121.478 120.200 0.117 0.000 2.110 390 E HA -0.191 4.159 4.350 0.000 0.000 0.193 390 E C 1.742 178.392 176.600 0.083 0.000 0.988 390 E CA 1.607 58.065 56.400 0.097 0.000 0.804 390 E CB -0.114 29.621 29.700 0.059 0.000 0.745 390 E HN 0.603 nan 8.360 nan 0.000 0.458 391 E N -0.268 119.975 120.200 0.072 0.000 2.152 391 E HA -0.100 4.250 4.350 0.000 0.000 0.192 391 E C 1.895 178.519 176.600 0.038 0.000 0.983 391 E CA 0.763 57.193 56.400 0.051 0.000 0.818 391 E CB -0.036 29.692 29.700 0.046 0.000 0.758 391 E HN 0.245 nan 8.360 nan 0.000 0.467 392 A N 0.350 123.200 122.820 0.049 0.000 1.933 392 A HA -0.159 4.161 4.320 0.000 0.000 0.218 392 A C 2.325 179.807 177.584 -0.169 0.000 1.175 392 A CA 1.905 53.908 52.037 -0.056 0.000 0.628 392 A CB -0.856 18.132 19.000 -0.020 0.000 0.814 392 A HN 0.297 nan 8.150 nan 0.000 0.444 393 T N 0.208 114.749 114.554 -0.023 0.000 2.708 393 T HA -0.161 4.189 4.350 0.000 0.000 0.266 393 T C 1.734 176.411 174.700 -0.038 0.000 1.037 393 T CA 1.687 63.781 62.100 -0.011 0.000 1.146 393 T CB -0.313 68.641 68.868 0.143 0.000 0.865 393 T HN 0.671 nan 8.240 nan 0.000 0.435 394 E N 0.557 120.750 120.200 -0.011 0.000 2.085 394 E HA -0.083 4.267 4.350 0.000 0.000 0.194 394 E C 2.214 178.785 176.600 -0.050 0.000 0.994 394 E CA 0.931 57.315 56.400 -0.027 0.000 0.801 394 E CB -0.317 29.381 29.700 -0.003 0.000 0.743 394 E HN 0.469 nan 8.360 nan 0.000 0.453 395 I N 1.259 121.826 120.570 -0.004 0.000 2.179 395 I HA -0.261 3.909 4.170 0.000 0.000 0.242 395 I C 2.786 178.888 176.117 -0.025 0.000 1.088 395 I CA 1.052 62.399 61.300 0.078 0.000 1.357 395 I CB -0.229 37.846 38.000 0.124 0.000 1.051 395 I HN 0.121 nan 8.210 nan 0.000 0.409 396 E N 0.790 120.932 120.200 -0.097 0.000 2.085 396 E HA -0.262 4.088 4.350 0.000 0.000 0.194 396 E C 2.088 178.628 176.600 -0.100 0.000 0.994 396 E CA 1.528 57.859 56.400 -0.116 0.000 0.801 396 E CB -0.084 29.498 29.700 -0.197 0.000 0.743 396 E HN 0.458 nan 8.360 nan 0.000 0.453 397 Q N -0.208 119.531 119.800 -0.102 0.000 2.124 397 Q HA -0.083 4.257 4.340 0.000 0.000 0.202 397 Q C 2.232 178.133 176.000 -0.165 0.000 0.977 397 Q CA 1.669 57.410 55.803 -0.104 0.000 0.850 397 Q CB -0.506 28.184 28.738 -0.081 0.000 0.901 397 Q HN 0.315 nan 8.270 nan 0.000 0.429 398 T N 0.837 115.244 114.554 -0.246 0.000 2.746 398 T HA -0.080 4.270 4.350 0.000 0.000 0.267 398 T C 2.097 176.575 174.700 -0.371 0.000 1.039 398 T CA 1.263 63.112 62.100 -0.419 0.000 1.142 398 T CB -0.159 68.201 68.868 -0.845 0.000 0.866 398 T HN 0.035 nan 8.240 nan 0.000 0.444 399 V N 1.515 121.274 119.914 -0.259 0.000 2.358 399 V HA -0.182 3.938 4.120 0.000 0.000 0.246 399 V C 2.639 178.666 176.094 -0.113 0.000 1.047 399 V CA 1.790 64.004 62.300 -0.142 0.000 1.035 399 V CB -0.694 31.109 31.823 -0.034 0.000 0.658 399 V HN 0.495 nan 8.190 nan 0.000 0.452 400 Q N 0.247 119.988 119.800 -0.098 0.000 2.096 400 Q HA -0.268 4.072 4.340 0.000 0.000 0.204 400 Q C 2.274 178.213 176.000 -0.103 0.000 0.982 400 Q CA 1.940 57.699 55.803 -0.073 0.000 0.850 400 Q CB -0.067 28.638 28.738 -0.054 0.000 0.901 400 Q HN 0.610 nan 8.270 nan 0.000 0.422 401 K N -0.020 120.297 120.400 -0.138 0.000 2.026 401 K HA -0.104 4.216 4.320 0.000 0.000 0.208 401 K C 2.133 178.607 176.600 -0.211 0.000 1.048 401 K CA 1.175 57.367 56.287 -0.158 0.000 0.929 401 K CB -0.221 32.182 32.500 -0.162 0.000 0.713 401 K HN 0.272 nan 8.250 nan 0.000 0.439 402 A N 1.422 124.101 122.820 -0.235 0.000 1.933 402 A HA -0.134 4.186 4.320 0.000 0.000 0.218 402 A C 2.320 179.664 177.584 -0.401 0.000 1.175 402 A CA 1.911 53.759 52.037 -0.316 0.000 0.628 402 A CB -0.620 18.242 19.000 -0.229 0.000 0.814 402 A HN 0.353 nan 8.150 nan 0.000 0.444 403 A N -0.722 121.989 122.820 -0.182 0.000 1.872 403 A HA -0.130 4.190 4.320 0.000 0.000 0.214 403 A C 2.031 179.580 177.584 -0.057 0.000 1.187 403 A CA 1.326 53.344 52.037 -0.031 0.000 0.614 403 A CB -0.504 18.522 19.000 0.042 0.000 0.826 403 A HN 0.611 nan 8.150 nan 0.000 0.442 404 Q N -0.427 119.315 119.800 -0.096 0.000 2.437 404 Q HA 0.031 4.371 4.340 0.000 0.000 0.210 404 Q C 2.075 178.008 176.000 -0.112 0.000 0.972 404 Q CA 0.689 56.451 55.803 -0.068 0.000 0.903 404 Q CB -0.292 28.407 28.738 -0.066 0.000 0.967 404 Q HN 0.687 nan 8.270 nan 0.000 0.486 405 A N 0.142 122.804 122.820 -0.264 0.000 2.014 405 A HA -0.083 4.237 4.320 0.000 0.000 0.218 405 A C 1.601 179.057 177.584 -0.214 0.000 1.163 405 A CA 0.794 52.646 52.037 -0.307 0.000 0.652 405 A CB -0.441 18.262 19.000 -0.495 0.000 0.808 405 A HN 0.329 nan 8.150 nan 0.000 0.449 406 F N -0.892 119.051 119.950 -0.013 0.000 2.219 406 F HA 0.107 4.634 4.527 0.000 0.000 0.294 406 F C 1.023 176.828 175.800 0.009 0.000 1.086 406 F CA 0.568 58.565 58.000 -0.005 0.000 1.330 406 F CB 0.324 39.322 39.000 -0.004 0.000 1.047 406 F HN 0.192 nan 8.300 nan 0.000 0.495 407 N N -0.460 118.357 118.700 0.195 0.000 2.572 407 N HA 0.017 4.758 4.740 0.000 0.000 0.287 407 N C 0.306 175.871 175.510 0.092 0.000 1.136 407 N CA 0.211 53.349 53.050 0.148 0.000 0.900 407 N CB 1.546 40.153 38.487 0.199 0.000 1.484 407 N HN -0.015 nan 8.380 nan 0.000 0.526 408 S N 1.029 116.758 115.700 0.049 0.000 2.469 408 S HA -0.052 4.418 4.470 0.000 0.000 0.238 408 S C 1.667 176.248 174.600 -0.032 0.000 0.998 408 S CA 1.159 59.360 58.200 0.002 0.000 0.957 408 S CB -0.161 63.036 63.200 -0.005 0.000 0.764 408 S HN 0.561 nan 8.310 nan 0.000 0.514 409 G N 0.952 109.738 108.800 -0.024 0.000 2.712 409 G HA2 0.259 4.219 3.960 0.000 0.000 0.212 409 G HA3 0.259 4.219 3.960 0.000 0.000 0.212 409 G C 0.430 175.048 174.900 -0.471 0.000 1.142 409 G CA -0.409 44.544 45.100 -0.245 0.000 0.789 409 G HN 0.487 nan 8.290 nan 0.000 0.535 410 L N 1.123 122.224 121.223 -0.203 0.000 2.525 410 L HA 0.144 4.484 4.340 0.000 0.000 0.278 410 L C 0.090 176.872 176.870 -0.147 0.000 1.218 410 L CA -0.020 54.736 54.840 -0.141 0.000 0.878 410 L CB 0.736 42.815 42.059 0.034 0.000 1.127 410 L HN 0.011 nan 8.230 nan 0.000 0.492 411 L N 3.382 124.508 121.223 -0.163 0.000 2.282 411 L HA 0.393 4.733 4.340 0.000 0.000 0.288 411 L C -0.673 176.191 176.870 -0.011 0.000 1.033 411 L CA -0.397 54.386 54.840 -0.096 0.000 0.807 411 L CB 1.526 43.487 42.059 -0.163 0.000 1.209 411 L HN 0.642 nan 8.230 nan 0.000 0.423 412 C N 3.520 122.849 119.300 0.048 0.000 2.369 412 C HA 0.748 5.208 4.460 0.000 0.000 0.322 412 C C -0.080 174.986 174.990 0.127 0.000 1.258 412 C CA -0.736 58.331 59.018 0.080 0.000 1.487 412 C CB 1.564 29.325 27.740 0.036 0.000 2.165 412 C HN 0.523 nan 8.230 nan 0.000 0.483 413 V N 2.782 122.797 119.914 0.169 0.000 2.668 413 V HA 0.685 4.805 4.120 0.000 0.000 0.304 413 V C 0.197 176.373 176.094 0.137 0.000 1.071 413 V CA -0.418 61.990 62.300 0.180 0.000 0.894 413 V CB 1.721 33.700 31.823 0.259 0.000 1.008 413 V HN 1.051 nan 8.190 nan 0.000 0.425 414 A N 3.294 126.175 122.820 0.103 0.000 2.409 414 A HA 0.593 4.913 4.320 0.000 0.000 0.262 414 A C 0.349 178.042 177.584 0.183 0.000 1.113 414 A CA -0.045 52.014 52.037 0.036 0.000 0.790 414 A CB 0.236 19.067 19.000 -0.282 0.000 1.046 414 A HN 0.940 nan 8.150 nan 0.000 0.496 415 C N 1.224 120.619 119.300 0.158 0.000 2.496 415 C HA 0.890 5.351 4.460 0.000 0.000 0.148 415 C C 1.829 176.935 174.990 0.194 0.000 2.859 415 C CA 0.537 59.672 59.018 0.195 0.000 1.950 415 C CB -0.577 27.297 27.740 0.223 0.000 2.862 415 C HN 1.735 nan 8.230 nan 0.000 0.345 416 G N 1.000 109.898 108.800 0.164 0.000 2.578 416 G HA2 -0.311 3.649 3.960 0.000 0.000 0.284 416 G HA3 -0.311 3.649 3.960 0.000 0.000 0.284 416 G C 1.037 176.002 174.900 0.109 0.000 1.283 416 G CA 1.251 46.427 45.100 0.126 0.000 0.944 416 G HN 1.535 nan 8.290 nan 0.000 0.558 417 S N -1.427 114.331 115.700 0.096 0.000 2.419 417 S HA -0.188 4.282 4.470 0.000 0.000 0.233 417 S C 2.011 176.661 174.600 0.083 0.000 1.016 417 S CA 2.192 60.432 58.200 0.067 0.000 0.974 417 S CB -0.445 62.793 63.200 0.064 0.000 0.786 417 S HN 1.213 nan 8.310 nan 0.000 0.492 418 Y N 2.683 122.992 120.300 0.015 0.000 2.128 418 Y HA -0.122 4.428 4.550 0.000 0.000 0.284 418 Y C 2.743 178.648 175.900 0.009 0.000 1.154 418 Y CA 2.032 60.141 58.100 0.015 0.000 1.149 418 Y CB -0.402 38.073 38.460 0.025 0.000 0.976 418 Y HN 0.223 nan 8.280 nan 0.000 0.505 419 R N 0.410 121.000 120.500 0.150 0.000 2.148 419 R HA -0.034 4.307 4.340 0.000 0.000 0.227 419 R C 1.736 178.000 176.300 -0.060 0.000 1.103 419 R CA 0.943 57.070 56.100 0.045 0.000 0.983 419 R CB -0.103 30.277 30.300 0.132 0.000 0.874 419 R HN 0.297 nan 8.270 nan 0.000 0.451 420 R N -0.451 120.014 120.500 -0.059 0.000 2.325 420 R HA 0.090 4.430 4.340 0.000 0.000 0.214 420 R C 0.639 176.864 176.300 -0.125 0.000 0.961 420 R CA 0.621 56.660 56.100 -0.101 0.000 1.086 420 R CB 0.425 30.667 30.300 -0.096 0.000 1.037 420 R HN 0.473 nan 8.270 nan 0.000 0.493 421 G N 1.780 110.483 108.800 -0.162 0.000 2.148 421 G HA2 -0.264 3.696 3.960 0.000 0.000 0.254 421 G HA3 -0.264 3.696 3.960 0.000 0.000 0.254 421 G C -0.081 174.740 174.900 -0.133 0.000 0.981 421 G CA -0.034 44.960 45.100 -0.177 0.000 0.670 421 G HN 0.116 nan 8.290 nan 0.000 0.528 422 K N 0.129 120.471 120.400 -0.097 0.000 2.355 422 K HA 0.559 4.879 4.320 0.000 0.000 0.270 422 K C 1.595 178.172 176.600 -0.039 0.000 1.003 422 K CA 0.276 56.534 56.287 -0.049 0.000 0.957 422 K CB 0.719 33.212 32.500 -0.010 0.000 0.939 422 K HN 0.460 nan 8.250 nan 0.000 0.482 423 A N 1.846 124.654 122.820 -0.020 0.000 2.015 423 A HA -0.080 4.240 4.320 0.000 0.000 0.219 423 A C 0.896 178.494 177.584 0.024 0.000 1.163 423 A CA 1.742 53.776 52.037 -0.005 0.000 0.646 423 A CB -0.321 18.678 19.000 -0.001 0.000 0.806 423 A HN 0.791 nan 8.150 nan 0.000 0.448 424 T N -4.413 110.161 114.554 0.035 0.000 2.903 424 T HA 0.571 4.921 4.350 0.000 0.000 0.299 424 T C -0.891 173.850 174.700 0.068 0.000 1.093 424 T CA -0.778 61.356 62.100 0.055 0.000 1.002 424 T CB 1.499 70.395 68.868 0.047 0.000 1.127 424 T HN 0.276 nan 8.240 nan 0.000 0.488 425 C N 1.103 120.452 119.300 0.082 0.000 2.626 425 C HA 0.815 5.276 4.460 0.000 0.000 0.310 425 C C 1.860 176.885 174.990 0.059 0.000 1.191 425 C CA -0.416 58.652 59.018 0.085 0.000 1.517 425 C CB 1.149 28.964 27.740 0.125 0.000 2.102 425 C HN 1.215 nan 8.230 nan 0.000 0.479 426 G N 0.681 109.511 108.800 0.050 0.000 2.511 426 G HA2 0.263 4.223 3.960 0.000 0.000 0.217 426 G HA3 0.263 4.223 3.960 0.000 0.000 0.217 426 G C 0.015 174.914 174.900 -0.001 0.000 1.133 426 G CA 1.168 46.288 45.100 0.032 0.000 0.792 426 G HN 0.922 nan 8.290 nan 0.000 0.539 427 D N -2.328 118.074 120.400 0.003 0.000 2.713 427 D HA 0.440 5.081 4.640 0.000 0.000 0.306 427 D C -1.296 174.998 176.300 -0.010 0.000 1.299 427 D CA -0.733 53.246 54.000 -0.036 0.000 0.823 427 D CB 1.288 42.053 40.800 -0.059 0.000 1.353 427 D HN -0.034 nan 8.370 nan 0.000 0.447 428 V N 0.097 119.990 119.914 -0.034 0.000 2.638 428 V HA 0.520 4.640 4.120 0.000 0.000 0.306 428 V C -1.329 174.752 176.094 -0.021 0.000 1.052 428 V CA -0.752 61.525 62.300 -0.038 0.000 0.885 428 V CB 1.829 33.609 31.823 -0.071 0.000 0.999 428 V HN 0.571 nan 8.190 nan 0.000 0.424 429 D N 3.617 124.014 120.400 -0.005 0.000 2.471 429 D HA 0.402 5.042 4.640 0.000 0.000 0.245 429 D C -0.707 175.586 176.300 -0.012 0.000 1.116 429 D CA -0.201 53.796 54.000 -0.005 0.000 0.853 429 D CB 2.523 43.339 40.800 0.027 0.000 1.123 429 D HN 0.233 nan 8.370 nan 0.000 0.540 430 V N 2.958 122.865 119.914 -0.013 0.000 2.383 430 V HA 0.213 4.334 4.120 0.000 0.000 0.275 430 V C 0.057 176.162 176.094 0.018 0.000 1.036 430 V CA -0.755 61.551 62.300 0.009 0.000 0.889 430 V CB 1.454 33.285 31.823 0.014 0.000 0.985 430 V HN 0.353 nan 8.190 nan 0.000 0.459 431 L N 7.608 128.873 121.223 0.069 0.000 2.289 431 L HA 0.673 5.013 4.340 0.000 0.000 0.285 431 L C -0.506 176.472 176.870 0.179 0.000 1.049 431 L CA 0.371 55.283 54.840 0.119 0.000 0.804 431 L CB 0.975 43.170 42.059 0.227 0.000 1.195 431 L HN 0.529 nan 8.230 nan 0.000 0.428 432 I N 4.253 124.917 120.570 0.156 0.000 2.608 432 I HA 0.636 4.806 4.170 0.000 0.000 0.295 432 I C -0.108 176.056 176.117 0.078 0.000 1.049 432 I CA -0.349 61.022 61.300 0.117 0.000 1.063 432 I CB 2.267 40.340 38.000 0.122 0.000 1.248 432 I HN 0.669 nan 8.210 nan 0.000 0.424 433 T N 2.480 117.011 114.554 -0.037 0.000 2.665 433 T HA 0.392 4.742 4.350 0.000 0.000 0.303 433 T C -2.035 172.627 174.700 -0.063 0.000 1.334 433 T CA -0.447 61.604 62.100 -0.081 0.000 1.011 433 T CB 1.559 70.257 68.868 -0.283 0.000 1.573 433 T HN 0.638 nan 8.240 nan 0.000 0.492 434 H N 0.510 119.496 119.070 -0.139 0.000 2.865 434 H HA 0.409 4.965 4.556 0.000 0.000 0.362 434 H C -2.365 172.690 175.328 -0.455 0.000 1.114 434 H CA -1.768 54.167 56.048 -0.188 0.000 1.208 434 H CB 2.623 32.369 29.762 -0.028 0.000 1.727 434 H HN 0.302 nan 8.280 nan 0.000 0.534 435 P HA -0.119 nan 4.420 nan 0.000 0.219 435 P C 0.703 177.758 177.300 -0.408 0.000 1.146 435 P CA 1.329 63.836 63.100 -0.990 0.000 0.808 435 P CB 0.259 31.603 31.700 -0.594 0.000 0.779 436 D N -1.638 118.806 120.400 0.075 0.000 2.349 436 D HA 0.055 4.695 4.640 0.000 0.000 0.224 436 D C 1.480 177.791 176.300 0.018 0.000 1.029 436 D CA 0.635 54.640 54.000 0.009 0.000 0.879 436 D CB -1.160 39.620 40.800 -0.034 0.000 0.906 436 D HN 0.197 nan 8.370 nan 0.000 0.528 437 G N -0.613 108.223 108.800 0.059 0.000 2.189 437 G HA2 -0.380 3.580 3.960 0.000 0.000 0.267 437 G HA3 -0.380 3.580 3.960 0.000 0.000 0.267 437 G C 1.250 176.287 174.900 0.228 0.000 0.975 437 G CA 1.063 46.254 45.100 0.151 0.000 0.644 437 G HN 0.882 nan 8.290 nan 0.000 0.537 438 R N -1.128 119.458 120.500 0.143 0.000 2.646 438 R HA 0.617 4.957 4.340 0.000 0.000 0.226 438 R C 2.157 178.363 176.300 -0.157 0.000 0.928 438 R CA 1.518 57.643 56.100 0.040 0.000 1.010 438 R CB -0.627 29.653 30.300 -0.034 0.000 1.516 438 R HN 0.670 nan 8.270 nan 0.000 0.621 439 S N 1.470 117.034 115.700 -0.227 0.000 2.595 439 S HA -0.076 4.394 4.470 0.000 0.000 0.235 439 S C 1.533 176.060 174.600 -0.123 0.000 0.974 439 S CA 0.748 58.755 58.200 -0.321 0.000 0.942 439 S CB -0.494 62.261 63.200 -0.742 0.000 0.766 439 S HN 0.848 nan 8.310 nan 0.000 0.536 440 H N 0.618 119.673 119.070 -0.026 0.000 2.535 440 H HA 0.218 4.774 4.556 0.000 0.000 0.273 440 H C 0.526 175.878 175.328 0.040 0.000 0.983 440 H CA -0.006 56.076 56.048 0.057 0.000 1.238 440 H CB -0.238 29.574 29.762 0.083 0.000 1.412 440 H HN 0.234 nan 8.280 nan 0.000 0.562 441 R N 0.669 120.788 120.500 -0.633 0.000 2.543 441 R HA 0.233 4.573 4.340 0.000 0.000 0.277 441 R C 0.860 177.055 176.300 -0.174 0.000 1.074 441 R CA 0.683 56.545 56.100 -0.396 0.000 1.076 441 R CB 0.377 30.431 30.300 -0.410 0.000 0.993 441 R HN 0.542 nan 8.270 nan 0.000 0.459 442 G N 2.128 110.870 108.800 -0.097 0.000 2.160 442 G HA2 -0.262 3.698 3.960 0.000 0.000 0.251 442 G HA3 -0.262 3.698 3.960 0.000 0.000 0.251 442 G C 0.457 175.299 174.900 -0.096 0.000 1.008 442 G CA 0.271 45.322 45.100 -0.081 0.000 0.724 442 G HN 0.641 nan 8.290 nan 0.000 0.514 443 I N -1.755 118.803 120.570 -0.021 0.000 3.565 443 I HA 0.196 4.366 4.170 0.000 0.000 0.287 443 I C 2.211 178.360 176.117 0.052 0.000 1.193 443 I CA 0.144 61.434 61.300 -0.017 0.000 1.402 443 I CB -0.315 37.743 38.000 0.097 0.000 1.284 443 I HN 0.159 nan 8.210 nan 0.000 0.454 444 F N 2.258 122.200 119.950 -0.014 0.000 2.024 444 F HA -0.361 4.166 4.527 0.000 0.000 0.296 444 F C 2.693 178.480 175.800 -0.021 0.000 1.137 444 F CA 2.379 60.384 58.000 0.008 0.000 1.200 444 F CB -0.402 38.618 39.000 0.034 0.000 0.954 444 F HN -0.075 nan 8.300 nan 0.000 0.497 445 S N 0.749 116.531 115.700 0.137 0.000 2.365 445 S HA -0.259 4.211 4.470 0.000 0.000 0.225 445 S C 1.885 176.412 174.600 -0.121 0.000 1.039 445 S CA 1.750 59.944 58.200 -0.010 0.000 1.033 445 S CB -0.584 62.660 63.200 0.074 0.000 0.887 445 S HN 0.531 nan 8.310 nan 0.000 0.447 446 R N 0.769 121.168 120.500 -0.167 0.000 2.193 446 R HA 0.126 4.466 4.340 0.000 0.000 0.213 446 R C 2.140 178.396 176.300 -0.074 0.000 1.055 446 R CA 0.667 56.622 56.100 -0.241 0.000 0.995 446 R CB -0.560 29.396 30.300 -0.573 0.000 0.893 446 R HN 0.337 nan 8.270 nan 0.000 0.459 447 L N 1.454 122.667 121.223 -0.016 0.000 2.072 447 L HA 0.007 4.347 4.340 0.000 0.000 0.205 447 L C 2.042 178.878 176.870 -0.057 0.000 1.079 447 L CA 1.433 56.368 54.840 0.158 0.000 0.752 447 L CB -0.300 41.801 42.059 0.070 0.000 0.906 447 L HN 0.151 nan 8.230 nan 0.000 0.436 448 L N -0.646 120.426 121.223 -0.253 0.000 2.083 448 L HA -0.203 4.137 4.340 0.000 0.000 0.209 448 L C 2.379 179.154 176.870 -0.159 0.000 1.083 448 L CA 1.478 56.113 54.840 -0.341 0.000 0.752 448 L CB -0.865 40.893 42.059 -0.500 0.000 0.899 448 L HN 0.372 nan 8.230 nan 0.000 0.433 449 D N -0.511 119.835 120.400 -0.091 0.000 2.097 449 D HA -0.199 4.441 4.640 0.000 0.000 0.195 449 D C 2.330 178.640 176.300 0.015 0.000 0.989 449 D CA 1.818 55.802 54.000 -0.027 0.000 0.827 449 D CB 0.250 41.040 40.800 -0.016 0.000 0.966 449 D HN 0.186 nan 8.370 nan 0.000 0.456 450 S N 0.101 115.843 115.700 0.070 0.000 2.356 450 S HA -0.113 4.357 4.470 0.000 0.000 0.223 450 S C 2.320 176.927 174.600 0.013 0.000 1.032 450 S CA 0.739 58.983 58.200 0.073 0.000 1.005 450 S CB -0.330 62.950 63.200 0.133 0.000 0.867 450 S HN 0.225 nan 8.310 nan 0.000 0.449 451 L N 0.695 121.917 121.223 -0.002 0.000 2.191 451 L HA -0.021 4.319 4.340 0.000 0.000 0.212 451 L C 2.917 179.824 176.870 0.062 0.000 1.103 451 L CA 1.333 56.191 54.840 0.030 0.000 0.769 451 L CB -0.419 41.666 42.059 0.043 0.000 0.908 451 L HN 0.349 nan 8.230 nan 0.000 0.438 452 R N -0.001 120.507 120.500 0.012 0.000 2.075 452 R HA -0.122 4.218 4.340 0.000 0.000 0.226 452 R C 2.275 178.594 176.300 0.031 0.000 1.114 452 R CA 1.078 57.189 56.100 0.019 0.000 0.972 452 R CB 0.002 30.299 30.300 -0.004 0.000 0.869 452 R HN 0.384 nan 8.270 nan 0.000 0.437 453 Q N -0.135 119.679 119.800 0.024 0.000 2.291 453 Q HA -0.183 4.158 4.340 0.000 0.000 0.205 453 Q C 1.550 177.564 176.000 0.023 0.000 0.970 453 Q CA 1.313 57.129 55.803 0.022 0.000 0.876 453 Q CB 0.102 28.851 28.738 0.019 0.000 0.935 453 Q HN 0.448 nan 8.270 nan 0.000 0.455 454 E N -0.266 119.951 120.200 0.027 0.000 2.427 454 E HA -0.065 4.285 4.350 0.000 0.000 0.196 454 E C 0.833 177.469 176.600 0.059 0.000 1.028 454 E CA 0.557 56.972 56.400 0.025 0.000 0.864 454 E CB 0.052 29.752 29.700 -0.000 0.000 0.813 454 E HN 0.419 nan 8.360 nan 0.000 0.514 455 G N 0.494 109.338 108.800 0.073 0.000 2.159 455 G HA2 -0.334 3.626 3.960 0.000 0.000 0.256 455 G HA3 -0.334 3.626 3.960 0.000 0.000 0.256 455 G C 0.414 175.387 174.900 0.122 0.000 0.977 455 G CA 0.360 45.507 45.100 0.077 0.000 0.652 455 G HN 0.444 nan 8.290 nan 0.000 0.531 456 F N 0.681 120.611 119.950 -0.034 0.000 2.163 456 F HA 0.392 4.919 4.527 0.000 0.000 0.297 456 F C 1.397 177.181 175.800 -0.027 0.000 1.094 456 F CA 0.620 58.593 58.000 -0.045 0.000 1.290 456 F CB 0.072 39.035 39.000 -0.062 0.000 1.017 456 F HN 0.121 nan 8.300 nan 0.000 0.483 457 L N 1.383 122.590 121.223 -0.026 0.000 2.265 457 L HA 0.197 4.537 4.340 0.000 0.000 0.288 457 L C 1.332 178.198 176.870 -0.008 0.000 1.058 457 L CA 0.197 54.982 54.840 -0.092 0.000 0.809 457 L CB 1.219 43.262 42.059 -0.025 0.000 1.179 457 L HN 0.160 nan 8.230 nan 0.000 0.429 458 T N -2.474 112.086 114.554 0.011 0.000 3.015 458 T HA 0.193 4.543 4.350 0.000 0.000 0.250 458 T C 0.382 175.148 174.700 0.110 0.000 1.057 458 T CA 0.017 62.173 62.100 0.093 0.000 1.066 458 T CB 0.505 69.495 68.868 0.203 0.000 0.959 458 T HN 0.444 nan 8.240 nan 0.000 0.488 459 D N 0.533 120.995 120.400 0.104 0.000 2.663 459 D HA 0.410 5.050 4.640 0.000 0.000 0.233 459 D C -1.967 174.372 176.300 0.065 0.000 1.240 459 D CA -0.396 53.657 54.000 0.089 0.000 0.774 459 D CB 2.417 43.281 40.800 0.107 0.000 1.443 459 D HN 0.039 nan 8.370 nan 0.000 0.441 460 D N 1.271 121.694 120.400 0.038 0.000 2.192 460 D HA 0.367 5.007 4.640 0.000 0.000 0.246 460 D C 0.994 177.225 176.300 -0.115 0.000 1.042 460 D CA -0.424 53.550 54.000 -0.044 0.000 0.847 460 D CB 2.284 43.121 40.800 0.061 0.000 1.186 460 D HN 0.176 nan 8.370 nan 0.000 0.461 461 L N 0.626 121.690 121.223 -0.265 0.000 2.286 461 L HA 0.210 4.550 4.340 0.000 0.000 0.203 461 L C 0.171 176.990 176.870 -0.085 0.000 1.068 461 L CA 0.519 55.226 54.840 -0.222 0.000 0.811 461 L CB 0.474 42.188 42.059 -0.575 0.000 0.989 461 L HN 0.130 nan 8.230 nan 0.000 0.467 462 V N -0.777 119.042 119.914 -0.158 0.000 2.555 462 V HA 0.143 4.263 4.120 0.000 0.000 0.283 462 V C 0.645 176.703 176.094 -0.060 0.000 1.020 462 V CA -0.248 62.029 62.300 -0.038 0.000 0.883 462 V CB 1.544 33.386 31.823 0.032 0.000 1.030 462 V HN 0.045 nan 8.190 nan 0.000 0.448 463 S N 2.495 118.228 115.700 0.055 0.000 2.383 463 S HA -0.121 4.349 4.470 0.000 0.000 0.229 463 S C 0.671 175.487 174.600 0.360 0.000 1.030 463 S CA 1.455 59.776 58.200 0.202 0.000 1.002 463 S CB -0.018 63.289 63.200 0.179 0.000 0.829 463 S HN 0.809 nan 8.310 nan 0.000 0.467 464 Q N -0.181 119.786 119.800 0.278 0.000 2.378 464 Q HA 0.299 4.639 4.340 0.000 0.000 0.262 464 Q C -1.997 174.091 176.000 0.147 0.000 0.978 464 Q CA -0.355 55.642 55.803 0.323 0.000 0.918 464 Q CB 1.500 30.442 28.738 0.339 0.000 1.415 464 Q HN 0.217 nan 8.270 nan 0.000 0.409 465 E N 3.280 123.534 120.200 0.089 0.000 2.191 465 E HA 0.298 4.648 4.350 0.000 0.000 0.263 465 E C -1.348 175.239 176.600 -0.021 0.000 0.881 465 E CA -0.316 56.114 56.400 0.050 0.000 0.757 465 E CB 1.540 31.289 29.700 0.082 0.000 1.147 465 E HN 0.555 nan 8.360 nan 0.000 0.414 466 E N 3.319 123.513 120.200 -0.009 0.000 2.114 466 E HA 0.187 4.538 4.350 0.000 0.000 0.266 466 E C -0.964 175.651 176.600 0.026 0.000 0.896 466 E CA -0.632 55.752 56.400 -0.025 0.000 0.750 466 E CB 0.963 30.644 29.700 -0.031 0.000 1.121 466 E HN 0.242 nan 8.360 nan 0.000 0.413 467 N N 3.307 122.044 118.700 0.062 0.000 2.626 467 N HA 0.270 5.010 4.740 0.000 0.000 0.242 467 N C 0.297 175.918 175.510 0.185 0.000 1.005 467 N CA 0.598 53.727 53.050 0.131 0.000 0.905 467 N CB 0.810 39.388 38.487 0.151 0.000 1.128 467 N HN 0.674 nan 8.380 nan 0.000 0.512 468 G N 2.990 111.824 108.800 0.058 0.000 2.591 468 G HA2 -0.340 3.620 3.960 0.000 0.000 0.298 468 G HA3 -0.340 3.620 3.960 0.000 0.000 0.298 468 G C 0.376 175.284 174.900 0.014 0.000 1.195 468 G CA 0.375 45.446 45.100 -0.048 0.000 0.989 468 G HN 0.592 nan 8.290 nan 0.000 0.551 469 Q N 0.876 120.694 119.800 0.031 0.000 2.320 469 Q HA 0.164 4.504 4.340 0.000 0.000 0.201 469 Q C 0.895 176.965 176.000 0.116 0.000 0.910 469 Q CA 0.193 56.041 55.803 0.075 0.000 0.946 469 Q CB 0.317 29.105 28.738 0.084 0.000 1.062 469 Q HN 0.598 nan 8.270 nan 0.000 0.503 470 Q N 0.813 120.705 119.800 0.153 0.000 2.230 470 Q HA 0.282 4.622 4.340 0.000 0.000 0.253 470 Q C -0.687 175.311 176.000 -0.003 0.000 0.919 470 Q CA -0.039 55.836 55.803 0.120 0.000 0.908 470 Q CB 1.328 30.174 28.738 0.180 0.000 1.245 470 Q HN 0.099 nan 8.270 nan 0.000 0.437 471 Q N 1.813 121.542 119.800 -0.117 0.000 2.331 471 Q HA 0.421 4.761 4.340 0.000 0.000 0.267 471 Q C -1.180 174.614 176.000 -0.344 0.000 1.006 471 Q CA -0.440 55.090 55.803 -0.456 0.000 0.818 471 Q CB 2.322 30.503 28.738 -0.929 0.000 1.276 471 Q HN 0.283 nan 8.270 nan 0.000 0.450 472 K N 2.267 122.556 120.400 -0.186 0.000 2.378 472 K HA 0.399 4.719 4.320 0.000 0.000 0.252 472 K C -1.987 174.870 176.600 0.430 0.000 0.931 472 K CA -0.695 55.688 56.287 0.159 0.000 0.794 472 K CB 1.431 34.000 32.500 0.116 0.000 1.181 472 K HN 0.596 nan 8.250 nan 0.000 0.425 473 Y N 4.871 125.409 120.300 0.397 0.000 2.364 473 Y HA 0.468 5.018 4.550 0.000 0.000 0.340 473 Y C -1.692 174.272 175.900 0.105 0.000 0.975 473 Y CA -0.864 57.402 58.100 0.276 0.000 1.089 473 Y CB 1.093 39.626 38.460 0.123 0.000 1.192 473 Y HN 0.427 nan 8.280 nan 0.000 0.454 474 L N 7.477 128.354 121.223 -0.577 0.000 2.316 474 L HA 0.764 5.104 4.340 0.000 0.000 0.280 474 L C 0.122 176.429 176.870 -0.939 0.000 1.006 474 L CA -0.444 54.085 54.840 -0.518 0.000 0.836 474 L CB 1.166 43.097 42.059 -0.213 0.000 1.221 474 L HN 0.941 nan 8.230 nan 0.000 0.418 475 G N 2.459 110.789 108.800 -0.783 0.000 2.846 475 G HA2 0.686 4.646 3.960 0.000 0.000 0.299 475 G HA3 0.686 4.646 3.960 0.000 0.000 0.299 475 G C -1.601 173.152 174.900 -0.246 0.000 1.242 475 G CA -0.388 44.391 45.100 -0.534 0.000 0.800 475 G HN 0.144 nan 8.290 nan 0.000 0.538 476 V N 0.136 120.004 119.914 -0.077 0.000 2.588 476 V HA 0.575 4.695 4.120 0.000 0.000 0.304 476 V C 0.094 176.113 176.094 -0.125 0.000 1.042 476 V CA -0.749 61.514 62.300 -0.062 0.000 0.877 476 V CB 0.695 32.567 31.823 0.082 0.000 0.996 476 V HN 1.268 nan 8.190 nan 0.000 0.425 477 C N 3.817 122.955 119.300 -0.269 0.000 2.848 477 C HA 0.985 5.445 4.460 0.000 0.000 0.317 477 C C -0.549 174.141 174.990 -0.501 0.000 1.260 477 C CA -0.924 57.727 59.018 -0.611 0.000 1.656 477 C CB 1.963 28.980 27.740 -1.205 0.000 2.174 477 C HN 1.066 nan 8.230 nan 0.000 0.479 478 R N 2.026 122.185 120.500 -0.568 0.000 2.518 478 R HA 0.560 4.900 4.340 0.000 0.000 0.287 478 R C -1.359 174.904 176.300 -0.062 0.000 1.135 478 R CA -0.563 55.333 56.100 -0.340 0.000 0.967 478 R CB 0.953 30.939 30.300 -0.522 0.000 1.212 478 R HN 0.964 nan 8.270 nan 0.000 0.422 479 L N 4.840 126.113 121.223 0.083 0.000 2.482 479 L HA 0.259 4.599 4.340 0.000 0.000 0.273 479 L C -1.780 175.138 176.870 0.080 0.000 1.228 479 L CA -1.540 53.419 54.840 0.198 0.000 0.827 479 L CB 0.247 42.382 42.059 0.126 0.000 1.099 479 L HN 0.476 nan 8.230 nan 0.000 0.494 480 P HA 0.343 nan 4.420 nan 0.000 0.272 480 P C -0.352 176.954 177.300 0.010 0.000 1.230 480 P CA 0.050 63.166 63.100 0.027 0.000 0.788 480 P CB 0.865 32.572 31.700 0.012 0.000 0.949 481 G N 1.051 109.853 108.800 0.003 0.000 2.539 481 G HA2 0.048 4.008 3.960 0.000 0.000 0.686 481 G HA3 0.048 4.008 3.960 0.000 0.000 0.686 481 G C -3.096 171.804 174.900 -0.000 0.000 1.258 481 G CA -1.038 44.063 45.100 0.001 0.000 0.846 481 G HN 0.523 nan 8.290 nan 0.000 0.647 482 P HA 0.433 nan 4.420 nan 0.000 0.271 482 P C 1.106 178.410 177.300 0.006 0.000 1.216 482 P CA 1.470 64.573 63.100 0.005 0.000 0.771 482 P CB 0.965 32.669 31.700 0.007 0.000 0.864 483 G N 2.339 111.144 108.800 0.009 0.000 2.155 483 G HA2 -0.225 3.736 3.960 0.000 0.000 0.257 483 G HA3 -0.225 3.736 3.960 0.000 0.000 0.257 483 G C 0.357 175.261 174.900 0.007 0.000 0.983 483 G CA -0.311 44.797 45.100 0.013 0.000 0.676 483 G HN 0.595 nan 8.290 nan 0.000 0.528 484 R N 0.208 120.700 120.500 -0.013 0.000 2.543 484 R HA 0.400 4.740 4.340 0.000 0.000 0.277 484 R C 1.029 177.297 176.300 -0.055 0.000 1.074 484 R CA -0.108 55.974 56.100 -0.030 0.000 1.076 484 R CB 0.421 30.693 30.300 -0.047 0.000 0.993 484 R HN 0.464 nan 8.270 nan 0.000 0.459 485 R N 1.035 121.517 120.500 -0.031 0.000 2.532 485 R HA 0.223 4.563 4.340 0.000 0.000 0.272 485 R C -0.296 175.950 176.300 -0.089 0.000 1.032 485 R CA -0.673 55.428 56.100 0.001 0.000 1.089 485 R CB 0.527 30.860 30.300 0.054 0.000 1.098 485 R HN 0.493 nan 8.270 nan 0.000 0.526 486 H N 1.001 120.020 119.070 -0.084 0.000 2.582 486 H HA 0.289 4.845 4.556 0.000 0.000 0.345 486 H C -0.067 175.273 175.328 0.019 0.000 1.104 486 H CA 0.087 56.040 56.048 -0.159 0.000 1.390 486 H CB 0.670 30.102 29.762 -0.550 0.000 1.461 486 H HN 0.080 nan 8.280 nan 0.000 0.551 487 R N 1.974 122.515 120.500 0.068 0.000 2.807 487 R HA 0.427 4.767 4.340 0.000 0.000 0.276 487 R C -0.282 175.912 176.300 -0.176 0.000 0.979 487 R CA -1.134 54.973 56.100 0.012 0.000 0.928 487 R CB 1.660 31.931 30.300 -0.048 0.000 1.191 487 R HN 0.540 nan 8.270 nan 0.000 0.471 488 R N 1.500 121.754 120.500 -0.411 0.000 2.298 488 R HA 0.302 4.642 4.340 0.000 0.000 0.310 488 R C -0.414 175.727 176.300 -0.266 0.000 1.068 488 R CA -0.651 55.128 56.100 -0.534 0.000 0.957 488 R CB 0.367 30.250 30.300 -0.695 0.000 1.003 488 R HN 0.326 nan 8.270 nan 0.000 0.454 489 L N 3.056 124.155 121.223 -0.207 0.000 2.410 489 L HA 0.463 4.803 4.340 0.000 0.000 0.270 489 L C -1.341 175.528 176.870 -0.003 0.000 0.983 489 L CA -0.450 54.347 54.840 -0.071 0.000 0.822 489 L CB 2.120 44.164 42.059 -0.026 0.000 1.285 489 L HN 0.426 nan 8.230 nan 0.000 0.409 490 D N 5.060 125.478 120.400 0.030 0.000 2.481 490 D HA 0.613 5.253 4.640 0.000 0.000 0.244 490 D C -0.777 175.587 176.300 0.108 0.000 1.057 490 D CA 0.238 54.281 54.000 0.072 0.000 0.848 490 D CB 2.461 43.268 40.800 0.012 0.000 1.388 490 D HN 0.455 nan 8.370 nan 0.000 0.475 491 I N 2.090 122.782 120.570 0.204 0.000 2.466 491 I HA 0.400 4.570 4.170 0.000 0.000 0.289 491 I C -0.902 175.329 176.117 0.190 0.000 1.026 491 I CA -0.815 60.580 61.300 0.158 0.000 1.078 491 I CB 1.589 39.665 38.000 0.126 0.000 1.249 491 I HN 0.108 nan 8.210 nan 0.000 0.429 492 I N 7.019 127.624 120.570 0.058 0.000 2.466 492 I HA 0.410 4.580 4.170 0.000 0.000 0.289 492 I C -0.464 175.719 176.117 0.110 0.000 1.026 492 I CA -0.642 60.668 61.300 0.017 0.000 1.078 492 I CB 1.925 39.725 38.000 -0.333 0.000 1.249 492 I HN 0.088 nan 8.210 nan 0.000 0.429 493 V N 6.626 126.638 119.914 0.164 0.000 2.448 493 V HA 0.744 4.864 4.120 0.000 0.000 0.295 493 V C -0.242 175.941 176.094 0.148 0.000 1.025 493 V CA -0.670 61.742 62.300 0.188 0.000 0.859 493 V CB 1.878 33.865 31.823 0.274 0.000 0.988 493 V HN 0.584 nan 8.190 nan 0.000 0.431 494 V N 3.852 123.841 119.914 0.125 0.000 2.962 494 V HA 0.810 4.930 4.120 0.000 0.000 0.313 494 V C -2.775 173.201 176.094 -0.197 0.000 1.099 494 V CA -2.560 59.781 62.300 0.068 0.000 0.971 494 V CB 2.579 34.499 31.823 0.162 0.000 1.028 494 V HN 0.646 nan 8.190 nan 0.000 0.430 495 P HA 0.103 nan 4.420 nan 0.000 0.274 495 P C -0.080 177.136 177.300 -0.141 0.000 1.231 495 P CA 0.116 62.845 63.100 -0.618 0.000 0.790 495 P CB 0.760 32.342 31.700 -0.196 0.000 0.951 496 Y N 2.764 122.930 120.300 -0.223 0.000 2.193 496 Y HA -0.263 4.287 4.550 0.000 0.000 0.285 496 Y C 2.619 178.556 175.900 0.062 0.000 1.166 496 Y CA 2.641 60.703 58.100 -0.064 0.000 1.181 496 Y CB -1.006 37.435 38.460 -0.031 0.000 0.976 496 Y HN 0.427 nan 8.280 nan 0.000 0.520 497 S N -0.809 114.937 115.700 0.076 0.000 2.469 497 S HA -0.165 4.305 4.470 0.000 0.000 0.238 497 S C 1.389 176.002 174.600 0.022 0.000 0.998 497 S CA 1.478 59.688 58.200 0.018 0.000 0.957 497 S CB -0.401 62.829 63.200 0.050 0.000 0.764 497 S HN 0.671 nan 8.310 nan 0.000 0.514 498 E N -0.598 119.642 120.200 0.068 0.000 2.498 498 E HA 0.215 4.565 4.350 0.000 0.000 0.203 498 E C 0.838 177.539 176.600 0.169 0.000 1.013 498 E CA -0.360 56.105 56.400 0.108 0.000 0.927 498 E CB -0.068 29.720 29.700 0.147 0.000 1.012 498 E HN 0.489 nan 8.360 nan 0.000 0.482 499 F N 2.505 122.425 119.950 -0.049 0.000 2.069 499 F HA -0.238 4.289 4.527 0.000 0.000 0.298 499 F C 2.252 178.061 175.800 0.014 0.000 1.113 499 F CA 1.664 59.653 58.000 -0.018 0.000 1.214 499 F CB -0.622 38.303 39.000 -0.124 0.000 0.978 499 F HN 0.020 nan 8.300 nan 0.000 0.474 500 A N -0.702 122.078 122.820 -0.067 0.000 1.883 500 A HA -0.254 4.066 4.320 0.000 0.000 0.217 500 A C 2.444 179.998 177.584 -0.050 0.000 1.186 500 A CA 1.993 53.953 52.037 -0.128 0.000 0.624 500 A CB -1.640 17.327 19.000 -0.054 0.000 0.822 500 A HN 0.550 nan 8.150 nan 0.000 0.444 501 C N -1.207 118.091 119.300 -0.003 0.000 2.446 501 C HA 0.185 4.645 4.460 0.000 0.000 0.279 501 C C 3.270 178.273 174.990 0.022 0.000 1.366 501 C CA 0.462 59.481 59.018 0.001 0.000 1.763 501 C CB -1.301 26.433 27.740 -0.010 0.000 1.929 501 C HN 0.699 nan 8.230 nan 0.000 0.509 502 A N 0.419 123.287 122.820 0.081 0.000 1.873 502 A HA -0.067 4.253 4.320 0.000 0.000 0.215 502 A C 2.107 179.854 177.584 0.271 0.000 1.186 502 A CA 1.257 53.424 52.037 0.217 0.000 0.616 502 A CB -0.599 18.630 19.000 0.382 0.000 0.823 502 A HN 0.558 nan 8.150 nan 0.000 0.442 503 L N -1.118 120.167 121.223 0.104 0.000 2.012 503 L HA -0.214 4.126 4.340 0.000 0.000 0.210 503 L C 2.585 179.514 176.870 0.098 0.000 1.073 503 L CA 1.411 56.279 54.840 0.046 0.000 0.748 503 L CB -0.462 41.468 42.059 -0.215 0.000 0.891 503 L HN 0.450 nan 8.230 nan 0.000 0.431 504 L N -1.250 120.018 121.223 0.075 0.000 2.017 504 L HA -0.278 4.062 4.340 0.000 0.000 0.208 504 L C 2.376 179.309 176.870 0.105 0.000 1.073 504 L CA 1.812 56.720 54.840 0.113 0.000 0.745 504 L CB -0.721 41.391 42.059 0.088 0.000 0.894 504 L HN 0.184 nan 8.230 nan 0.000 0.432 505 Y N -0.748 119.486 120.300 -0.111 0.000 2.133 505 Y HA -0.257 4.293 4.550 0.000 0.000 0.287 505 Y C 2.172 177.907 175.900 -0.276 0.000 1.134 505 Y CA 1.972 59.912 58.100 -0.268 0.000 1.133 505 Y CB -0.542 37.606 38.460 -0.519 0.000 0.987 505 Y HN 0.186 nan 8.280 nan 0.000 0.502 506 F N -0.892 119.146 119.950 0.146 0.000 2.451 506 F HA -0.140 4.387 4.527 0.000 0.000 0.299 506 F C 2.255 178.066 175.800 0.018 0.000 1.101 506 F CA 1.319 59.355 58.000 0.059 0.000 1.436 506 F CB -0.418 38.668 39.000 0.143 0.000 1.074 506 F HN -0.018 nan 8.300 nan 0.000 0.553 507 T N -0.761 113.878 114.554 0.143 0.000 2.937 507 T HA 0.210 4.560 4.350 0.000 0.000 0.260 507 T C 1.534 176.255 174.700 0.035 0.000 1.051 507 T CA 0.896 63.052 62.100 0.094 0.000 1.141 507 T CB -0.650 68.261 68.868 0.071 0.000 0.879 507 T HN 0.503 nan 8.240 nan 0.000 0.459 508 G N 1.549 110.357 108.800 0.013 0.000 2.552 508 G HA2 -0.278 3.683 3.960 0.000 0.000 0.265 508 G HA3 -0.278 3.683 3.960 0.000 0.000 0.265 508 G C 0.395 175.352 174.900 0.096 0.000 1.234 508 G CA 0.043 45.161 45.100 0.029 0.000 0.944 508 G HN 0.998 nan 8.290 nan 0.000 0.568 509 S N -0.115 115.650 115.700 0.107 0.000 2.641 509 S HA 0.640 5.110 4.470 0.000 0.000 0.261 509 S C 1.990 176.628 174.600 0.062 0.000 1.257 509 S CA 0.793 59.044 58.200 0.084 0.000 0.983 509 S CB 1.094 64.372 63.200 0.131 0.000 0.990 509 S HN 2.337 nan 8.310 nan 0.000 0.572 510 A N 0.407 123.186 122.820 -0.067 0.000 1.908 510 A HA -0.138 4.183 4.320 0.000 0.000 0.218 510 A C 2.146 179.679 177.584 -0.085 0.000 1.181 510 A CA 1.683 53.627 52.037 -0.155 0.000 0.627 510 A CB -1.484 17.363 19.000 -0.254 0.000 0.818 510 A HN 0.934 nan 8.150 nan 0.000 0.445 511 H N -2.060 117.091 119.070 0.135 0.000 2.357 511 H HA -0.103 4.453 4.556 0.000 0.000 0.301 511 H C 1.988 177.428 175.328 0.188 0.000 1.082 511 H CA 1.570 57.717 56.048 0.167 0.000 1.342 511 H CB -0.677 29.235 29.762 0.251 0.000 1.389 511 H HN 0.647 nan 8.280 nan 0.000 0.511 512 F N 2.378 122.448 119.950 0.199 0.000 2.102 512 F HA -0.210 4.317 4.527 0.000 0.000 0.298 512 F C 2.064 177.889 175.800 0.042 0.000 1.105 512 F CA 1.062 59.132 58.000 0.117 0.000 1.239 512 F CB -0.024 39.016 39.000 0.067 0.000 0.991 512 F HN -0.014 nan 8.300 nan 0.000 0.474 513 N N 0.596 119.279 118.700 -0.029 0.000 2.104 513 N HA -0.185 4.555 4.740 0.000 0.000 0.190 513 N C 1.986 177.415 175.510 -0.136 0.000 1.024 513 N CA 1.230 54.190 53.050 -0.150 0.000 0.853 513 N CB -0.568 37.840 38.487 -0.132 0.000 1.008 513 N HN 0.337 nan 8.380 nan 0.000 0.424 514 R N 0.619 121.090 120.500 -0.048 0.000 2.083 514 R HA -0.097 4.243 4.340 0.000 0.000 0.237 514 R C 2.291 178.563 176.300 -0.048 0.000 1.137 514 R CA 1.781 57.875 56.100 -0.010 0.000 0.951 514 R CB -0.213 30.125 30.300 0.064 0.000 0.851 514 R HN 0.395 nan 8.270 nan 0.000 0.434 515 S N -0.240 115.421 115.700 -0.065 0.000 2.423 515 S HA -0.101 4.369 4.470 0.000 0.000 0.231 515 S C 1.995 176.488 174.600 -0.180 0.000 1.014 515 S CA 0.819 58.968 58.200 -0.084 0.000 0.965 515 S CB -0.047 63.137 63.200 -0.028 0.000 0.785 515 S HN 0.163 nan 8.310 nan 0.000 0.495 516 M N 1.542 120.945 119.600 -0.328 0.000 2.200 516 M HA 0.110 4.590 4.480 0.000 0.000 0.265 516 M C 2.417 178.594 176.300 -0.204 0.000 1.066 516 M CA 1.163 56.248 55.300 -0.360 0.000 1.127 516 M CB -1.029 31.234 32.600 -0.561 0.000 1.379 516 M HN 0.406 nan 8.290 nan 0.000 0.420 517 R N -0.065 120.347 120.500 -0.147 0.000 2.075 517 R HA -0.036 4.304 4.340 0.000 0.000 0.232 517 R C 2.251 178.509 176.300 -0.070 0.000 1.126 517 R CA 1.446 57.494 56.100 -0.086 0.000 0.963 517 R CB -0.479 29.793 30.300 -0.046 0.000 0.858 517 R HN 0.355 nan 8.270 nan 0.000 0.435 518 A N 1.235 124.016 122.820 -0.065 0.000 1.972 518 A HA -0.125 4.195 4.320 0.000 0.000 0.219 518 A C 2.102 179.656 177.584 -0.051 0.000 1.169 518 A CA 0.913 52.921 52.037 -0.048 0.000 0.635 518 A CB -0.384 18.594 19.000 -0.037 0.000 0.810 518 A HN 0.315 nan 8.150 nan 0.000 0.446 519 L N -0.926 120.256 121.223 -0.068 0.000 2.072 519 L HA -0.029 4.311 4.340 0.000 0.000 0.205 519 L C 2.781 179.618 176.870 -0.055 0.000 1.079 519 L CA 1.352 56.157 54.840 -0.058 0.000 0.752 519 L CB -0.377 41.638 42.059 -0.073 0.000 0.906 519 L HN 0.356 nan 8.230 nan 0.000 0.436 520 A N 0.043 122.820 122.820 -0.072 0.000 1.908 520 A HA -0.299 4.021 4.320 0.000 0.000 0.218 520 A C 2.377 179.935 177.584 -0.042 0.000 1.181 520 A CA 2.157 54.158 52.037 -0.060 0.000 0.627 520 A CB -0.611 18.346 19.000 -0.071 0.000 0.818 520 A HN 0.485 nan 8.150 nan 0.000 0.445 521 K N -0.419 119.957 120.400 -0.041 0.000 2.032 521 K HA -0.181 4.139 4.320 0.000 0.000 0.209 521 K C 2.163 178.747 176.600 -0.027 0.000 1.048 521 K CA 2.088 58.356 56.287 -0.032 0.000 0.927 521 K CB -0.421 32.060 32.500 -0.033 0.000 0.712 521 K HN 0.647 nan 8.250 nan 0.000 0.441 522 T N -1.153 113.384 114.554 -0.027 0.000 2.897 522 T HA -0.118 4.232 4.350 0.000 0.000 0.271 522 T C 1.298 175.988 174.700 -0.017 0.000 1.084 522 T CA 1.228 63.316 62.100 -0.021 0.000 1.123 522 T CB -0.111 68.746 68.868 -0.018 0.000 0.865 522 T HN 0.233 nan 8.240 nan 0.000 0.496 523 K N 0.687 121.076 120.400 -0.019 0.000 2.437 523 K HA 0.412 4.732 4.320 0.000 0.000 0.205 523 K C 1.108 177.699 176.600 -0.014 0.000 1.026 523 K CA 0.137 56.415 56.287 -0.014 0.000 1.153 523 K CB 0.296 32.788 32.500 -0.014 0.000 0.863 523 K HN 0.451 nan 8.250 nan 0.000 0.502 524 G N 2.031 110.821 108.800 -0.016 0.000 2.221 524 G HA2 -0.292 3.669 3.960 0.000 0.000 0.265 524 G HA3 -0.292 3.669 3.960 0.000 0.000 0.265 524 G C -0.090 174.801 174.900 -0.016 0.000 1.041 524 G CA 0.507 45.598 45.100 -0.015 0.000 0.807 524 G HN 0.233 nan 8.290 nan 0.000 0.502 525 M N -0.428 119.159 119.600 -0.021 0.000 2.691 525 M HA 0.669 5.150 4.480 0.000 0.000 0.293 525 M C 0.140 176.423 176.300 -0.029 0.000 1.259 525 M CA -0.498 54.787 55.300 -0.024 0.000 0.827 525 M CB 2.577 35.161 32.600 -0.027 0.000 1.753 525 M HN 0.617 nan 8.290 nan 0.000 0.465 526 S N 1.083 116.766 115.700 -0.030 0.000 2.541 526 S HA 0.841 5.311 4.470 0.000 0.000 0.280 526 S C -1.617 172.959 174.600 -0.040 0.000 1.112 526 S CA -0.846 57.335 58.200 -0.032 0.000 0.925 526 S CB 2.081 65.267 63.200 -0.023 0.000 1.067 526 S HN 0.624 nan 8.310 nan 0.000 0.479 527 L N 2.700 123.893 121.223 -0.049 0.000 2.381 527 L HA 0.857 5.197 4.340 0.000 0.000 0.274 527 L C -0.298 176.535 176.870 -0.062 0.000 0.988 527 L CA 0.281 55.085 54.840 -0.061 0.000 0.824 527 L CB 1.897 43.904 42.059 -0.087 0.000 1.263 527 L HN 1.155 nan 8.230 nan 0.000 0.410 528 S N 2.432 118.079 115.700 -0.089 0.000 2.806 528 S HA 0.476 4.946 4.470 0.000 0.000 0.306 528 S C 0.463 174.866 174.600 -0.329 0.000 1.167 528 S CA -0.073 58.008 58.200 -0.199 0.000 0.847 528 S CB 1.068 64.184 63.200 -0.141 0.000 1.216 528 S HN 0.676 nan 8.310 nan 0.000 0.532 529 E N 0.531 120.291 120.200 -0.734 0.000 2.338 529 E HA -0.174 4.176 4.350 0.000 0.000 0.197 529 E C 0.898 177.264 176.600 -0.389 0.000 1.007 529 E CA 1.208 57.141 56.400 -0.779 0.000 0.849 529 E CB -0.550 28.390 29.700 -1.265 0.000 0.774 529 E HN 0.768 nan 8.360 nan 0.000 0.506 530 H N 1.065 120.034 119.070 -0.169 0.000 2.418 530 H HA 0.482 5.039 4.556 0.000 0.000 0.300 530 H C 1.071 176.370 175.328 -0.049 0.000 1.041 530 H CA 1.155 57.160 56.048 -0.072 0.000 1.364 530 H CB 0.661 30.384 29.762 -0.065 0.000 1.439 530 H HN 0.333 nan 8.280 nan 0.000 0.540 531 A N 0.273 123.132 122.820 0.065 0.000 2.515 531 A HA 0.376 4.696 4.320 0.000 0.000 0.292 531 A C -1.967 175.612 177.584 -0.008 0.000 1.065 531 A CA -0.719 51.333 52.037 0.024 0.000 0.641 531 A CB 0.595 19.614 19.000 0.032 0.000 1.306 531 A HN 0.072 nan 8.150 nan 0.000 0.441 532 L N 1.191 122.406 121.223 -0.014 0.000 2.272 532 L HA 0.786 5.126 4.340 0.000 0.000 0.289 532 L C -0.330 176.531 176.870 -0.015 0.000 1.032 532 L CA 0.387 55.211 54.840 -0.026 0.000 0.810 532 L CB 1.066 43.106 42.059 -0.031 0.000 1.205 532 L HN 0.655 nan 8.230 nan 0.000 0.422 533 S N 1.614 117.303 115.700 -0.018 0.000 2.570 533 S HA 0.674 5.144 4.470 0.000 0.000 0.286 533 S C -0.296 174.296 174.600 -0.014 0.000 1.099 533 S CA -0.448 57.745 58.200 -0.013 0.000 0.913 533 S CB 1.686 64.879 63.200 -0.011 0.000 1.085 533 S HN 0.820 nan 8.310 nan 0.000 0.480 534 T N 0.104 114.651 114.554 -0.010 0.000 2.701 534 T HA 0.612 4.962 4.350 0.000 0.000 0.303 534 T C 0.614 175.307 174.700 -0.011 0.000 1.030 534 T CA -0.451 61.643 62.100 -0.010 0.000 1.010 534 T CB 0.076 68.941 68.868 -0.006 0.000 1.007 534 T HN 0.833 nan 8.240 nan 0.000 0.532 535 A N 0.840 123.654 122.820 -0.010 0.000 2.507 535 A HA 0.443 4.763 4.320 0.000 0.000 0.235 535 A C 0.600 178.179 177.584 -0.008 0.000 1.070 535 A CA -0.644 51.387 52.037 -0.010 0.000 0.768 535 A CB -0.331 18.664 19.000 -0.009 0.000 1.011 535 A HN 0.847 nan 8.150 nan 0.000 0.502 536 V N 1.789 121.699 119.914 -0.008 0.000 2.740 536 V HA 0.098 4.218 4.120 0.000 0.000 0.303 536 V C 0.406 176.498 176.094 -0.003 0.000 1.054 536 V CA -0.083 62.214 62.300 -0.006 0.000 1.106 536 V CB 1.371 33.191 31.823 -0.005 0.000 0.957 536 V HN 0.554 nan 8.190 nan 0.000 0.486 537 V N 6.864 126.776 119.914 -0.002 0.000 2.322 537 V HA 0.308 4.428 4.120 0.000 0.000 0.258 537 V C 0.497 176.594 176.094 0.005 0.000 1.074 537 V CA -0.403 61.898 62.300 0.001 0.000 0.909 537 V CB -0.163 31.661 31.823 0.000 0.000 1.090 537 V HN 0.950 nan 8.190 nan 0.000 0.486 538 R N 2.973 123.478 120.500 0.008 0.000 2.643 538 R HA 0.629 4.969 4.340 0.000 0.000 0.272 538 R C 0.103 176.420 176.300 0.027 0.000 0.995 538 R CA -0.885 55.225 56.100 0.017 0.000 1.032 538 R CB 0.958 31.268 30.300 0.018 0.000 1.126 538 R HN 0.593 nan 8.270 nan 0.000 0.505 539 N N 0.217 118.945 118.700 0.048 0.000 2.385 539 N HA 0.051 4.791 4.740 0.000 0.000 0.291 539 N C 0.454 176.010 175.510 0.078 0.000 1.298 539 N CA -0.203 52.891 53.050 0.073 0.000 0.955 539 N CB -0.498 38.057 38.487 0.114 0.000 1.096 539 N HN 0.537 nan 8.380 nan 0.000 0.543 540 T N -0.727 113.881 114.554 0.089 0.000 2.652 540 T HA -0.148 4.203 4.350 0.000 0.000 0.267 540 T C 0.952 175.614 174.700 -0.064 0.000 1.039 540 T CA 1.821 63.902 62.100 -0.032 0.000 1.153 540 T CB -0.789 67.983 68.868 -0.160 0.000 0.863 540 T HN 0.532 nan 8.240 nan 0.000 0.428 541 H N 0.755 119.821 119.070 -0.007 0.000 2.568 541 H HA 0.380 4.936 4.556 0.000 0.000 0.275 541 H C 1.416 176.739 175.328 -0.009 0.000 1.028 541 H CA 0.014 56.058 56.048 -0.008 0.000 1.173 541 H CB -0.925 28.833 29.762 -0.007 0.000 1.335 541 H HN 0.456 nan 8.280 nan 0.000 0.614 542 G N 0.462 109.320 108.800 0.097 0.000 2.381 542 G HA2 -0.246 3.715 3.960 0.000 0.000 0.281 542 G HA3 -0.246 3.715 3.960 0.000 0.000 0.281 542 G C -0.458 174.473 174.900 0.051 0.000 0.984 542 G CA 0.234 45.365 45.100 0.052 0.000 1.339 542 G HN 0.520 nan 8.290 nan 0.000 0.485 543 C N 0.053 119.382 119.300 0.049 0.000 2.888 543 C HA 0.881 5.341 4.460 0.000 0.000 0.308 543 C C 0.723 175.720 174.990 0.011 0.000 1.213 543 C CA -0.644 58.388 59.018 0.024 0.000 1.461 543 C CB 1.409 29.157 27.740 0.014 0.000 1.934 543 C HN 1.426 nan 8.230 nan 0.000 0.474 544 K N 0.414 120.816 120.400 0.002 0.000 2.320 544 K HA 0.395 4.715 4.320 0.000 0.000 0.269 544 K C 0.353 176.951 176.600 -0.004 0.000 1.182 544 K CA 1.136 57.422 56.287 -0.002 0.000 1.190 544 K CB -1.025 31.473 32.500 -0.004 0.000 0.850 544 K HN 1.440 nan 8.250 nan 0.000 0.467 545 V N 1.008 120.921 119.914 -0.001 0.000 3.455 545 V HA 0.603 4.723 4.120 0.000 0.000 0.250 545 V C 1.047 177.138 176.094 -0.004 0.000 1.230 545 V CA 1.288 63.587 62.300 -0.002 0.000 1.105 545 V CB 0.259 32.085 31.823 0.005 0.000 0.850 545 V HN 1.127 nan 8.190 nan 0.000 0.461 546 G N 0.114 108.912 108.800 -0.004 0.000 2.703 546 G HA2 0.576 4.536 3.960 0.000 0.000 0.294 546 G HA3 0.576 4.536 3.960 0.000 0.000 0.294 546 G C -3.563 171.332 174.900 -0.008 0.000 1.451 546 G CA -0.711 44.385 45.100 -0.006 0.000 0.869 546 G HN 0.023 nan 8.290 nan 0.000 0.516 547 P HA 0.373 nan 4.420 nan 0.000 0.277 547 P C 0.634 177.927 177.300 -0.011 0.000 1.240 547 P CA -0.005 63.087 63.100 -0.014 0.000 0.798 547 P CB 1.642 33.330 31.700 -0.020 0.000 0.979 548 G N 1.802 110.595 108.800 -0.011 0.000 2.572 548 G HA2 0.209 4.170 3.960 0.000 0.000 0.261 548 G HA3 0.209 4.170 3.960 0.000 0.000 0.261 548 G C -0.243 174.651 174.900 -0.010 0.000 1.197 548 G CA -0.631 44.464 45.100 -0.009 0.000 0.870 548 G HN 0.536 nan 8.290 nan 0.000 0.548 549 R N -0.221 120.275 120.500 -0.007 0.000 2.441 549 R HA 0.315 4.656 4.340 0.000 0.000 0.284 549 R C -0.178 176.119 176.300 -0.005 0.000 1.070 549 R CA -0.532 55.565 56.100 -0.006 0.000 1.047 549 R CB 0.792 31.091 30.300 -0.003 0.000 1.016 549 R HN 0.238 nan 8.270 nan 0.000 0.477 550 V N 6.057 125.968 119.914 -0.005 0.000 2.614 550 V HA 0.104 4.225 4.120 0.000 0.000 0.291 550 V C 0.362 176.457 176.094 0.002 0.000 1.049 550 V CA -0.090 62.209 62.300 -0.002 0.000 1.038 550 V CB 1.109 32.932 31.823 -0.001 0.000 0.980 550 V HN 0.598 nan 8.190 nan 0.000 0.481 551 L N 7.290 128.513 121.223 0.001 0.000 2.257 551 L HA 0.385 4.725 4.340 0.000 0.000 0.290 551 L C -2.243 174.631 176.870 0.007 0.000 1.044 551 L CA -1.805 53.037 54.840 0.004 0.000 0.810 551 L CB 1.236 43.296 42.059 0.002 0.000 1.193 551 L HN 0.443 nan 8.230 nan 0.000 0.425 552 P HA -0.021 nan 4.420 nan 0.000 0.260 552 P C -0.387 176.920 177.300 0.012 0.000 1.172 552 P CA 0.241 63.349 63.100 0.013 0.000 0.760 552 P CB 0.374 32.084 31.700 0.017 0.000 0.773 553 T N 0.559 115.117 114.554 0.006 0.000 3.198 553 T HA 0.351 4.701 4.350 0.000 0.000 0.352 553 T C -2.336 172.358 174.700 -0.010 0.000 1.197 553 T CA -1.908 60.197 62.100 0.007 0.000 1.427 553 T CB 0.999 69.872 68.868 0.008 0.000 0.983 553 T HN 0.030 nan 8.240 nan 0.000 0.560 554 P HA -0.037 nan 4.420 nan 0.000 0.216 554 P C 0.869 178.144 177.300 -0.041 0.000 1.150 554 P CA 1.387 64.465 63.100 -0.037 0.000 0.837 554 P CB 0.152 31.852 31.700 0.000 0.000 0.786 555 T N -5.598 108.952 114.554 -0.007 0.000 2.865 555 T HA 0.310 4.660 4.350 0.000 0.000 0.294 555 T C 0.828 175.557 174.700 0.049 0.000 1.119 555 T CA -0.840 61.258 62.100 -0.002 0.000 1.007 555 T CB 1.675 70.541 68.868 -0.004 0.000 1.225 555 T HN -0.121 nan 8.240 nan 0.000 0.515 556 E N 0.426 120.679 120.200 0.089 0.000 2.097 556 E HA -0.183 4.167 4.350 0.000 0.000 0.196 556 E C 1.858 178.716 176.600 0.429 0.000 1.000 556 E CA 1.329 57.884 56.400 0.258 0.000 0.804 556 E CB -0.125 29.811 29.700 0.393 0.000 0.740 556 E HN 0.611 nan 8.360 nan 0.000 0.454 557 K N 0.684 121.250 120.400 0.278 0.000 2.113 557 K HA -0.184 4.136 4.320 0.000 0.000 0.208 557 K C 1.756 178.512 176.600 0.259 0.000 1.047 557 K CA 1.422 57.863 56.287 0.256 0.000 0.928 557 K CB -0.043 32.404 32.500 -0.089 0.000 0.716 557 K HN 0.155 nan 8.250 nan 0.000 0.446 558 D N 0.338 120.831 120.400 0.155 0.000 2.144 558 D HA -0.126 4.514 4.640 0.000 0.000 0.199 558 D C 1.952 178.323 176.300 0.118 0.000 0.984 558 D CA 1.054 55.119 54.000 0.110 0.000 0.834 558 D CB -0.011 40.824 40.800 0.059 0.000 0.955 558 D HN -0.010 nan 8.370 nan 0.000 0.465 559 V N 0.815 120.802 119.914 0.121 0.000 2.295 559 V HA -0.230 3.890 4.120 0.000 0.000 0.246 559 V C 2.198 178.296 176.094 0.007 0.000 1.049 559 V CA 1.353 63.663 62.300 0.015 0.000 1.024 559 V CB -0.659 31.117 31.823 -0.078 0.000 0.648 559 V HN 0.055 nan 8.190 nan 0.000 0.447 560 F N 0.297 120.307 119.950 0.100 0.000 2.134 560 F HA -0.125 4.402 4.527 0.000 0.000 0.299 560 F C 2.643 178.488 175.800 0.074 0.000 1.097 560 F CA 2.024 60.084 58.000 0.099 0.000 1.264 560 F CB -0.504 38.591 39.000 0.159 0.000 1.001 560 F HN -0.043 nan 8.300 nan 0.000 0.479 561 R N 0.783 121.446 120.500 0.273 0.000 2.091 561 R HA -0.167 4.173 4.340 0.000 0.000 0.238 561 R C 1.988 178.347 176.300 0.099 0.000 1.136 561 R CA 1.486 57.681 56.100 0.157 0.000 0.959 561 R CB -0.530 29.841 30.300 0.118 0.000 0.856 561 R HN 0.323 nan 8.270 nan 0.000 0.437 562 L N 0.516 121.785 121.223 0.076 0.000 2.376 562 L HA -0.045 4.295 4.340 0.000 0.000 0.219 562 L C 1.661 178.547 176.870 0.027 0.000 1.133 562 L CA 0.447 55.312 54.840 0.040 0.000 0.816 562 L CB 0.044 42.118 42.059 0.024 0.000 0.933 562 L HN 0.273 nan 8.230 nan 0.000 0.449 563 L N -0.495 120.746 121.223 0.031 0.000 2.628 563 L HA 0.222 4.562 4.340 0.000 0.000 0.229 563 L C 1.314 178.208 176.870 0.039 0.000 1.137 563 L CA 0.270 55.115 54.840 0.008 0.000 0.909 563 L CB -0.180 41.854 42.059 -0.042 0.000 1.137 563 L HN 0.406 nan 8.230 nan 0.000 0.470 564 G N 0.989 109.828 108.800 0.064 0.000 2.179 564 G HA2 -0.278 3.682 3.960 0.000 0.000 0.257 564 G HA3 -0.278 3.682 3.960 0.000 0.000 0.257 564 G C -0.021 174.936 174.900 0.095 0.000 1.010 564 G CA 0.204 45.344 45.100 0.068 0.000 0.736 564 G HN 0.275 nan 8.290 nan 0.000 0.513 565 L N -0.338 120.976 121.223 0.152 0.000 2.322 565 L HA 0.621 4.961 4.340 0.000 0.000 0.269 565 L C -2.039 174.967 176.870 0.226 0.000 1.012 565 L CA -2.634 52.331 54.840 0.208 0.000 0.815 565 L CB 1.912 44.157 42.059 0.310 0.000 1.295 565 L HN -0.129 nan 8.230 nan 0.000 0.438 566 P HA 0.103 nan 4.420 nan 0.000 0.278 566 P C -1.312 175.935 177.300 -0.088 0.000 1.238 566 P CA -0.292 62.842 63.100 0.056 0.000 0.794 566 P CB 0.365 32.078 31.700 0.022 0.000 0.955 567 Y N 2.506 122.622 120.300 -0.307 0.000 2.497 567 Y HA 0.174 4.724 4.550 0.000 0.000 0.334 567 Y C 0.461 175.958 175.900 -0.671 0.000 1.199 567 Y CA 0.223 57.875 58.100 -0.746 0.000 1.425 567 Y CB 0.623 38.822 38.460 -0.434 0.000 1.291 567 Y HN 0.210 nan 8.280 nan 0.000 0.562 568 R N 4.997 124.376 120.500 -1.868 0.000 2.409 568 R HA 0.148 4.488 4.340 0.000 0.000 0.313 568 R C -0.768 174.811 176.300 -1.202 0.000 0.953 568 R CA -0.986 54.470 56.100 -1.073 0.000 0.849 568 R CB 1.409 31.388 30.300 -0.536 0.000 1.171 568 R HN 0.759 nan 8.270 nan 0.000 0.458 569 E N 2.943 122.746 120.200 -0.662 0.000 2.436 569 E HA -0.022 4.328 4.350 0.000 0.000 0.262 569 E C -1.619 174.781 176.600 -0.334 0.000 1.063 569 E CA -1.123 55.081 56.400 -0.327 0.000 0.944 569 E CB 0.673 30.299 29.700 -0.123 0.000 0.950 569 E HN 0.254 nan 8.360 nan 0.000 0.444 570 P HA -0.231 nan 4.420 nan 0.000 0.216 570 P C 0.496 177.656 177.300 -0.235 0.000 1.153 570 P CA 2.124 65.103 63.100 -0.202 0.000 0.858 570 P CB 0.118 31.763 31.700 -0.093 0.000 0.789 571 A N -0.291 122.413 122.820 -0.193 0.000 2.125 571 A HA -0.164 4.156 4.320 0.000 0.000 0.219 571 A C 1.636 179.074 177.584 -0.243 0.000 1.156 571 A CA 1.393 53.316 52.037 -0.190 0.000 0.671 571 A CB -0.737 18.175 19.000 -0.147 0.000 0.794 571 A HN 0.129 nan 8.150 nan 0.000 0.459 572 E N -0.487 119.537 120.200 -0.293 0.000 2.451 572 E HA 0.085 4.435 4.350 0.000 0.000 0.194 572 E C 0.267 176.611 176.600 -0.426 0.000 1.027 572 E CA 0.007 56.213 56.400 -0.324 0.000 0.914 572 E CB 0.164 29.700 29.700 -0.273 0.000 1.054 572 E HN 0.594 nan 8.360 nan 0.000 0.461 573 R N 0.836 121.030 120.500 -0.511 0.000 2.694 573 R HA 0.127 4.467 4.340 0.000 0.000 0.334 573 R C 0.240 176.305 176.300 -0.390 0.000 1.143 573 R CA -0.135 55.523 56.100 -0.737 0.000 1.073 573 R CB 0.314 29.915 30.300 -1.166 0.000 1.366 573 R HN -0.083 nan 8.270 nan 0.000 0.577 574 D N 0.723 120.892 120.400 -0.384 0.000 2.264 574 D HA -0.082 4.558 4.640 0.000 0.000 0.208 574 D C 0.336 176.707 176.300 0.120 0.000 0.966 574 D CA 1.231 55.079 54.000 -0.253 0.000 0.864 574 D CB 0.201 40.647 40.800 -0.589 0.000 0.933 574 D HN 0.304 nan 8.370 nan 0.000 0.499 575 W N 0.000 121.397 121.300 0.161 0.000 2.388 575 W HA 0.000 4.660 4.660 0.000 0.000 0.303 575 W CA 0.000 57.492 57.345 0.246 0.000 1.226 575 W CB 0.000 29.527 29.460 0.112 0.000 1.126 575 W HN 0.000 nan 8.180 nan 0.000 0.535