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 2hz0_1_B DATA FIRST_RESID 228 DATA SEQUENCE VSPNYDKWEM ERTDITMKHK LXXXXXXEVY EGVWKKYSLT VAVKTLXXXX DATA SEQUENCE MEVEEFLKEA AVMKEIKHPN LVQLLGVCTR EPPFYIITEF MTYGNLLDYL DATA SEQUENCE RECNRQEVNA VVLLYMATQI SSAMEYLEKK NFIHRDLAAR NCLVGENHLV DATA SEQUENCE KVADFGLXXX XXXXXXXXXX XXXXPIKWTA PESLAYNKFS IKSDVWAFGV DATA SEQUENCE LLWEIATYGM SPYPGIDLSQ VYELLEKDYR MERPEGCPEK VYELMRACWQ DATA SEQUENCE WNPSDRPSFA EIHQAFETMF 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 228 V HA 0.000 nan 4.120 nan 0.000 0.244 228 V C 0.000 176.088 176.094 -0.010 0.000 1.182 228 V CA 0.000 62.294 62.300 -0.011 0.000 1.235 228 V CB 0.000 31.819 31.823 -0.007 0.000 1.184 229 S N 3.680 119.370 115.700 -0.017 0.000 2.599 229 S HA 0.976 5.445 4.470 -0.000 0.000 0.294 229 S C -2.881 171.704 174.600 -0.026 0.000 1.094 229 S CA -1.625 56.565 58.200 -0.018 0.000 0.931 229 S CB 1.962 65.148 63.200 -0.022 0.000 1.093 229 S HN 0.533 nan 8.310 nan 0.000 0.488 230 P HA 0.361 nan 4.420 nan 0.000 0.268 230 P C 0.155 177.406 177.300 -0.080 0.000 1.204 230 P CA -0.304 62.787 63.100 -0.016 0.000 0.768 230 P CB 0.357 32.067 31.700 0.017 0.000 0.842 231 N N 1.168 119.805 118.700 -0.106 0.000 2.080 231 N HA -0.102 4.638 4.740 -0.000 0.000 0.189 231 N C -0.129 174.993 175.510 -0.645 0.000 1.036 231 N CA 1.358 54.208 53.050 -0.334 0.000 0.846 231 N CB -0.273 38.097 38.487 -0.196 0.000 1.015 231 N HN 0.525 nan 8.380 nan 0.000 0.423 232 Y N -0.440 119.869 120.300 0.015 0.000 2.513 232 Y HA 0.327 4.877 4.550 -0.000 0.000 0.341 232 Y C -0.886 175.023 175.900 0.015 0.000 1.075 232 Y CA -0.878 57.228 58.100 0.009 0.000 1.190 232 Y CB 0.843 39.307 38.460 0.006 0.000 1.111 232 Y HN -0.187 nan 8.280 nan 0.000 0.644 233 D N 2.007 122.465 120.400 0.097 0.000 2.620 233 D HA 0.174 4.814 4.640 -0.000 0.000 0.252 233 D C 0.492 176.812 176.300 0.033 0.000 1.207 233 D CA -0.485 53.571 54.000 0.093 0.000 0.884 233 D CB 1.564 42.426 40.800 0.103 0.000 1.262 233 D HN 0.589 nan 8.370 nan 0.000 0.552 234 K N 1.954 122.311 120.400 -0.071 0.000 2.296 234 K HA -0.004 4.316 4.320 -0.000 0.000 0.200 234 K C 1.148 177.604 176.600 -0.239 0.000 1.048 234 K CA 0.619 56.757 56.287 -0.248 0.000 0.966 234 K CB 0.086 32.292 32.500 -0.490 0.000 0.754 234 K HN 0.343 nan 8.250 nan 0.000 0.466 235 W N 1.579 122.902 121.300 0.038 0.000 2.704 235 W HA 0.180 4.840 4.660 -0.000 0.000 0.266 235 W C 0.318 176.837 176.519 -0.001 0.000 1.266 235 W CA -0.675 56.679 57.345 0.015 0.000 1.377 235 W CB 0.186 29.643 29.460 -0.005 0.000 1.082 235 W HN -0.011 nan 8.180 nan 0.000 0.608 236 E N 2.016 122.356 120.200 0.232 0.000 2.351 236 E HA 0.100 4.449 4.350 -0.000 0.000 0.266 236 E C -0.022 176.631 176.600 0.088 0.000 1.031 236 E CA 0.534 57.011 56.400 0.129 0.000 0.911 236 E CB 0.048 29.802 29.700 0.092 0.000 0.986 236 E HN 0.053 nan 8.360 nan 0.000 0.446 237 M N 2.158 121.789 119.600 0.052 0.000 2.819 237 M HA 0.519 4.998 4.480 -0.000 0.000 0.300 237 M C 0.021 176.320 176.300 -0.003 0.000 1.237 237 M CA -1.112 54.203 55.300 0.027 0.000 0.813 237 M CB 1.210 33.784 32.600 -0.042 0.000 1.755 237 M HN 0.173 nan 8.290 nan 0.000 0.484 238 E N 0.517 120.713 120.200 -0.007 0.000 2.248 238 E HA 0.350 4.700 4.350 -0.000 0.000 0.272 238 E C 0.268 176.824 176.600 -0.072 0.000 1.008 238 E CA -0.384 55.993 56.400 -0.038 0.000 0.856 238 E CB 2.018 31.710 29.700 -0.012 0.000 1.120 238 E HN 0.568 nan 8.360 nan 0.000 0.397 239 R N 0.074 120.478 120.500 -0.160 0.000 2.096 239 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 239 R C 2.008 178.294 176.300 -0.023 0.000 1.127 239 R CA 1.885 57.852 56.100 -0.221 0.000 0.968 239 R CB -0.307 29.712 30.300 -0.468 0.000 0.861 239 R HN 0.587 nan 8.270 nan 0.000 0.440 240 T N -1.248 113.290 114.554 -0.027 0.000 3.163 240 T HA -0.029 4.320 4.350 -0.000 0.000 0.260 240 T C 0.815 175.542 174.700 0.045 0.000 1.156 240 T CA 0.752 62.859 62.100 0.011 0.000 1.072 240 T CB -0.045 68.822 68.868 -0.002 0.000 0.937 240 T HN 0.021 nan 8.240 nan 0.000 0.528 241 D N 0.792 121.225 120.400 0.055 0.000 2.317 241 D HA 0.236 4.876 4.640 -0.000 0.000 0.211 241 D C 0.254 176.645 176.300 0.153 0.000 0.966 241 D CA 0.342 54.414 54.000 0.119 0.000 0.876 241 D CB 0.075 40.944 40.800 0.116 0.000 0.927 241 D HN 0.481 nan 8.370 nan 0.000 0.519 242 I N -0.032 120.597 120.570 0.098 0.000 2.474 242 I HA 0.150 4.320 4.170 -0.000 0.000 0.294 242 I C -0.069 176.097 176.117 0.082 0.000 1.005 242 I CA -0.404 60.957 61.300 0.102 0.000 1.113 242 I CB 2.293 40.334 38.000 0.068 0.000 1.289 242 I HN -0.388 nan 8.210 nan 0.000 0.436 243 T N 6.802 121.401 114.554 0.075 0.000 2.747 243 T HA 0.342 4.692 4.350 -0.000 0.000 0.301 243 T C 0.164 174.875 174.700 0.018 0.000 0.952 243 T CA -0.530 61.596 62.100 0.045 0.000 0.983 243 T CB 0.141 69.037 68.868 0.047 0.000 0.930 243 T HN 0.240 nan 8.240 nan 0.000 0.494 244 M N 4.301 123.890 119.600 -0.019 0.000 2.251 244 M HA 0.230 4.709 4.480 -0.000 0.000 0.346 244 M C 0.814 177.111 176.300 -0.005 0.000 1.499 244 M CA 0.371 55.619 55.300 -0.087 0.000 1.128 244 M CB 0.074 32.527 32.600 -0.245 0.000 1.809 244 M HN 0.563 nan 8.290 nan 0.000 0.464 245 K N 2.303 122.738 120.400 0.057 0.000 4.253 245 K HA 0.297 4.617 4.320 -0.000 0.000 0.209 245 K C 0.484 177.236 176.600 0.254 0.000 1.106 245 K CA -0.482 55.887 56.287 0.138 0.000 1.876 245 K CB 0.111 32.696 32.500 0.140 0.000 2.732 245 K HN 0.691 nan 8.250 nan 0.000 0.648 246 H N 1.280 120.441 119.070 0.151 0.000 2.523 246 H HA 0.322 4.878 4.556 -0.000 0.000 0.345 246 H C -0.795 174.591 175.328 0.097 0.000 1.261 246 H CA -0.592 55.545 56.048 0.147 0.000 1.343 246 H CB 0.575 30.381 29.762 0.072 0.000 1.650 246 H HN 0.132 nan 8.280 nan 0.000 0.591 247 K N 1.000 121.357 120.400 -0.072 0.000 2.218 247 K HA 0.546 4.866 4.320 -0.000 0.000 0.276 247 K C -0.286 176.243 176.600 -0.119 0.000 1.022 247 K CA -0.369 55.697 56.287 -0.368 0.000 0.946 247 K CB 0.910 33.156 32.500 -0.423 0.000 1.000 247 K HN 0.473 nan 8.250 nan 0.000 0.468 256 V N 1.760 121.657 119.914 -0.028 0.000 2.398 256 V HA 0.476 4.596 4.120 -0.000 0.000 0.286 256 V C -0.518 175.502 176.094 -0.123 0.000 1.026 256 V CA -0.310 61.999 62.300 0.016 0.000 0.868 256 V CB 0.532 32.384 31.823 0.049 0.000 0.982 256 V HN 0.186 nan 8.190 nan 0.000 0.443 257 Y N 1.775 122.030 120.300 -0.075 0.000 2.587 257 Y HA 0.513 5.063 4.550 -0.000 0.000 0.337 257 Y C 0.347 176.173 175.900 -0.122 0.000 1.065 257 Y CA -0.971 57.060 58.100 -0.114 0.000 1.126 257 Y CB 1.554 39.930 38.460 -0.140 0.000 1.279 257 Y HN 0.672 nan 8.280 nan 0.000 0.489 258 E N 0.670 120.836 120.200 -0.057 0.000 2.231 258 E HA 0.662 5.012 4.350 -0.000 0.000 0.277 258 E C -0.641 175.925 176.600 -0.056 0.000 0.999 258 E CA -0.536 55.810 56.400 -0.090 0.000 0.827 258 E CB 1.216 30.729 29.700 -0.311 0.000 1.101 258 E HN 0.830 nan 8.360 nan 0.000 0.393 259 G N 1.260 110.036 108.800 -0.041 0.000 2.727 259 G HA2 0.504 4.464 3.960 -0.000 0.000 0.289 259 G HA3 0.504 4.464 3.960 -0.000 0.000 0.289 259 G C -1.510 173.395 174.900 0.008 0.000 1.418 259 G CA -0.603 44.490 45.100 -0.012 0.000 0.818 259 G HN 0.436 nan 8.290 nan 0.000 0.486 260 V N 0.340 120.288 119.914 0.056 0.000 2.444 260 V HA 0.351 4.471 4.120 -0.000 0.000 0.294 260 V C -1.078 175.153 176.094 0.228 0.000 1.022 260 V CA -0.735 61.632 62.300 0.111 0.000 0.850 260 V CB 1.851 33.716 31.823 0.070 0.000 0.992 260 V HN 0.700 nan 8.190 nan 0.000 0.426 261 W N 6.049 127.389 121.300 0.066 0.000 2.290 261 W HA 0.330 4.990 4.660 -0.000 0.000 0.408 261 W C 1.211 177.783 176.519 0.089 0.000 0.966 261 W CA -1.247 56.163 57.345 0.109 0.000 1.579 261 W CB -0.058 29.509 29.460 0.179 0.000 1.662 261 W HN 0.720 nan 8.180 nan 0.000 0.341 262 K N 2.767 123.354 120.400 0.313 0.000 2.030 262 K HA -0.346 3.974 4.320 -0.000 0.000 0.222 262 K C 1.914 178.492 176.600 -0.037 0.000 1.056 262 K CA 2.304 58.660 56.287 0.115 0.000 0.957 262 K CB -0.254 32.306 32.500 0.101 0.000 0.727 262 K HN 0.301 nan 8.250 nan 0.000 0.452 263 K N -0.026 120.295 120.400 -0.132 0.000 2.242 263 K HA -0.211 4.109 4.320 -0.000 0.000 0.206 263 K C 0.892 177.013 176.600 -0.798 0.000 1.045 263 K CA 1.769 57.757 56.287 -0.499 0.000 0.930 263 K CB 0.014 32.117 32.500 -0.661 0.000 0.726 263 K HN 0.342 nan 8.250 nan 0.000 0.462 264 Y N -1.348 118.739 120.300 -0.355 0.000 2.626 264 Y HA 0.183 4.733 4.550 -0.000 0.000 0.248 264 Y C 0.510 176.313 175.900 -0.161 0.000 1.147 264 Y CA -0.331 57.576 58.100 -0.321 0.000 1.219 264 Y CB 1.019 39.157 38.460 -0.537 0.000 1.279 264 Y HN -0.113 nan 8.280 nan 0.000 0.541 265 S N 1.047 116.758 115.700 0.018 0.000 3.477 265 S HA -0.226 4.244 4.470 -0.000 0.000 0.357 265 S C -0.169 174.474 174.600 0.071 0.000 1.083 265 S CA 0.486 58.712 58.200 0.043 0.000 1.042 265 S CB -1.396 61.813 63.200 0.016 0.000 0.911 265 S HN 0.341 nan 8.310 nan 0.000 0.490 266 L N 1.997 123.296 121.223 0.126 0.000 2.312 266 L HA 0.493 4.833 4.340 -0.000 0.000 0.281 266 L C 0.499 177.462 176.870 0.155 0.000 1.070 266 L CA 0.399 55.324 54.840 0.141 0.000 0.805 266 L CB 1.154 43.324 42.059 0.185 0.000 1.174 266 L HN 0.128 nan 8.230 nan 0.000 0.434 267 T N 4.810 119.407 114.554 0.071 0.000 2.869 267 T HA 0.562 4.912 4.350 -0.000 0.000 0.295 267 T C -0.197 174.559 174.700 0.093 0.000 0.987 267 T CA -0.096 61.984 62.100 -0.034 0.000 1.109 267 T CB 0.759 69.451 68.868 -0.294 0.000 0.932 267 T HN 0.588 nan 8.240 nan 0.000 0.518 268 V N -0.276 119.693 119.914 0.091 0.000 3.167 268 V HA 1.019 5.139 4.120 -0.000 0.000 0.310 268 V C -0.787 175.414 176.094 0.179 0.000 1.207 268 V CA -1.639 60.771 62.300 0.183 0.000 1.059 268 V CB 1.695 33.605 31.823 0.146 0.000 1.079 268 V HN 0.959 nan 8.190 nan 0.000 0.446 269 A N 0.844 123.755 122.820 0.152 0.000 2.303 269 A HA 0.856 5.176 4.320 -0.000 0.000 0.320 269 A C -0.819 176.766 177.584 0.002 0.000 1.192 269 A CA -0.634 51.457 52.037 0.091 0.000 0.821 269 A CB 1.354 20.370 19.000 0.026 0.000 1.188 269 A HN 1.353 nan 8.150 nan 0.000 0.492 270 V N 3.322 123.229 119.914 -0.012 0.000 2.407 270 V HA 0.347 4.467 4.120 -0.000 0.000 0.291 270 V C 0.051 176.122 176.094 -0.038 0.000 1.018 270 V CA -0.627 61.623 62.300 -0.084 0.000 0.842 270 V CB 1.570 33.257 31.823 -0.228 0.000 0.996 270 V HN 0.905 nan 8.190 nan 0.000 0.426 271 K N 3.266 123.668 120.400 0.003 0.000 2.211 271 K HA 0.615 4.935 4.320 -0.000 0.000 0.275 271 K C -0.320 176.410 176.600 0.216 0.000 1.024 271 K CA -0.208 56.154 56.287 0.124 0.000 0.887 271 K CB 1.068 33.659 32.500 0.151 0.000 1.084 271 K HN 0.769 nan 8.250 nan 0.000 0.463 272 T N 3.414 118.052 114.554 0.140 0.000 2.950 272 T HA 0.473 4.823 4.350 -0.000 0.000 0.288 272 T C -0.816 173.786 174.700 -0.164 0.000 1.035 272 T CA -0.759 61.383 62.100 0.069 0.000 1.028 272 T CB 1.421 70.287 68.868 -0.004 0.000 1.109 272 T HN 0.507 nan 8.240 nan 0.000 0.514 279 E N -0.703 119.514 120.200 0.029 0.000 2.346 279 E HA 0.237 4.587 4.350 -0.000 0.000 0.317 279 E C 0.902 177.562 176.600 0.101 0.000 1.404 279 E CA -0.205 56.226 56.400 0.052 0.000 1.534 279 E CB -0.181 29.546 29.700 0.044 0.000 1.309 279 E HN 0.455 nan 8.360 nan 0.000 0.499 280 V N 0.777 120.762 119.914 0.119 0.000 2.332 280 V HA -0.268 3.851 4.120 -0.000 0.000 0.248 280 V C 3.171 179.376 176.094 0.185 0.000 1.055 280 V CA 2.783 65.212 62.300 0.215 0.000 1.038 280 V CB -1.022 30.961 31.823 0.266 0.000 0.651 280 V HN 0.820 nan 8.190 nan 0.000 0.450 281 E N -0.662 119.599 120.200 0.102 0.000 2.097 281 E HA -0.321 4.028 4.350 -0.000 0.000 0.196 281 E C 2.089 178.705 176.600 0.026 0.000 1.000 281 E CA 1.820 58.248 56.400 0.046 0.000 0.804 281 E CB -0.824 28.889 29.700 0.022 0.000 0.740 281 E HN 0.649 nan 8.360 nan 0.000 0.454 282 E N -1.365 118.862 120.200 0.045 0.000 2.274 282 E HA 0.040 4.390 4.350 -0.000 0.000 0.194 282 E C 1.690 178.298 176.600 0.014 0.000 0.996 282 E CA 0.679 57.083 56.400 0.007 0.000 0.840 282 E CB -0.470 29.238 29.700 0.013 0.000 0.772 282 E HN 0.712 nan 8.360 nan 0.000 0.491 283 F N 0.477 120.401 119.950 -0.044 0.000 2.149 283 F HA 0.115 4.642 4.527 -0.000 0.000 0.294 283 F C 1.937 177.675 175.800 -0.104 0.000 1.095 283 F CA 1.198 59.174 58.000 -0.040 0.000 1.276 283 F CB -0.087 38.942 39.000 0.048 0.000 1.023 283 F HN 0.076 nan 8.300 nan 0.000 0.480 284 L N 0.340 121.548 121.223 -0.025 0.000 2.201 284 L HA -0.194 4.146 4.340 -0.000 0.000 0.212 284 L C 2.366 179.104 176.870 -0.220 0.000 1.105 284 L CA 1.617 56.344 54.840 -0.188 0.000 0.775 284 L CB -0.730 41.216 42.059 -0.188 0.000 0.913 284 L HN 0.146 nan 8.230 nan 0.000 0.440 285 K N 0.804 121.096 120.400 -0.180 0.000 2.103 285 K HA -0.216 4.104 4.320 -0.000 0.000 0.204 285 K C 2.014 178.447 176.600 -0.277 0.000 1.052 285 K CA 1.378 57.546 56.287 -0.199 0.000 0.945 285 K CB -0.031 32.376 32.500 -0.156 0.000 0.722 285 K HN 0.257 nan 8.250 nan 0.000 0.443 286 E N 0.250 120.255 120.200 -0.325 0.000 2.051 286 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 286 E C 1.861 178.215 176.600 -0.411 0.000 0.991 286 E CA 1.177 57.347 56.400 -0.382 0.000 0.799 286 E CB -0.232 29.201 29.700 -0.444 0.000 0.748 286 E HN 0.456 nan 8.360 nan 0.000 0.449 287 A N 1.247 123.791 122.820 -0.460 0.000 1.917 287 A HA -0.188 4.132 4.320 -0.000 0.000 0.219 287 A C 2.411 179.771 177.584 -0.373 0.000 1.182 287 A CA 2.131 53.915 52.037 -0.421 0.000 0.633 287 A CB -0.891 17.874 19.000 -0.392 0.000 0.819 287 A HN 0.445 nan 8.150 nan 0.000 0.448 288 A N -0.941 121.694 122.820 -0.308 0.000 1.930 288 A HA 0.072 4.392 4.320 -0.000 0.000 0.217 288 A C 2.202 179.639 177.584 -0.244 0.000 1.175 288 A CA 1.648 53.536 52.037 -0.248 0.000 0.627 288 A CB -0.722 18.166 19.000 -0.186 0.000 0.815 288 A HN 0.385 nan 8.150 nan 0.000 0.443 289 V N -0.141 119.592 119.914 -0.302 0.000 2.453 289 V HA -0.208 3.912 4.120 -0.000 0.000 0.247 289 V C 2.570 178.522 176.094 -0.237 0.000 1.048 289 V CA 1.673 63.761 62.300 -0.355 0.000 1.049 289 V CB -0.549 30.956 31.823 -0.529 0.000 0.672 289 V HN 0.481 nan 8.190 nan 0.000 0.457 290 M N -0.424 119.007 119.600 -0.281 0.000 2.229 290 M HA -0.118 4.362 4.480 -0.000 0.000 0.264 290 M C 2.050 178.174 176.300 -0.293 0.000 1.063 290 M CA 1.498 56.645 55.300 -0.254 0.000 1.114 290 M CB -1.050 31.354 32.600 -0.327 0.000 1.387 290 M HN 0.302 nan 8.290 nan 0.000 0.420 291 K N 0.104 120.256 120.400 -0.414 0.000 2.283 291 K HA -0.106 4.214 4.320 -0.000 0.000 0.202 291 K C 0.977 177.546 176.600 -0.053 0.000 1.048 291 K CA 0.692 56.690 56.287 -0.482 0.000 0.948 291 K CB 0.120 32.316 32.500 -0.507 0.000 0.742 291 K HN 0.279 nan 8.250 nan 0.000 0.458 292 E N 0.314 120.530 120.200 0.027 0.000 2.451 292 E HA 0.160 4.510 4.350 -0.000 0.000 0.194 292 E C -0.180 176.580 176.600 0.267 0.000 1.027 292 E CA 0.150 56.655 56.400 0.174 0.000 0.914 292 E CB 0.364 30.209 29.700 0.241 0.000 1.054 292 E HN 0.262 nan 8.360 nan 0.000 0.461 293 I N 1.155 121.860 120.570 0.226 0.000 2.436 293 I HA 0.275 4.445 4.170 -0.000 0.000 0.289 293 I C -0.243 175.990 176.117 0.194 0.000 1.010 293 I CA -0.617 60.877 61.300 0.323 0.000 1.098 293 I CB 1.644 39.796 38.000 0.253 0.000 1.266 293 I HN -0.263 nan 8.210 nan 0.000 0.434 294 K N 6.090 126.574 120.400 0.139 0.000 2.668 294 K HA 0.517 4.837 4.320 -0.000 0.000 0.246 294 K C -1.646 174.795 176.600 -0.264 0.000 0.976 294 K CA -0.619 55.665 56.287 -0.005 0.000 0.902 294 K CB 1.260 33.796 32.500 0.060 0.000 1.172 294 K HN 0.747 nan 8.250 nan 0.000 0.452 295 H N 3.180 122.035 119.070 -0.359 0.000 3.094 295 H HA 0.269 4.825 4.556 -0.000 0.000 0.346 295 H C -2.263 172.918 175.328 -0.245 0.000 1.238 295 H CA -1.245 54.518 56.048 -0.475 0.000 1.209 295 H CB 2.045 31.298 29.762 -0.849 0.000 1.911 295 H HN 0.339 nan 8.280 nan 0.000 0.540 296 P HA -0.055 nan 4.420 nan 0.000 0.223 296 P C -0.151 177.150 177.300 0.002 0.000 1.151 296 P CA 0.894 63.887 63.100 -0.179 0.000 0.787 296 P CB 0.448 31.994 31.700 -0.257 0.000 0.788 297 N N -0.128 118.728 118.700 0.260 0.000 2.389 297 N HA 0.225 4.965 4.740 -0.000 0.000 0.260 297 N C -0.216 175.319 175.510 0.042 0.000 1.191 297 N CA 0.004 53.130 53.050 0.125 0.000 0.885 297 N CB 0.961 39.496 38.487 0.081 0.000 1.162 297 N HN 0.226 nan 8.380 nan 0.000 0.512 298 L N 0.752 122.002 121.223 0.045 0.000 2.381 298 L HA 0.353 4.693 4.340 -0.000 0.000 0.274 298 L C 0.204 177.069 176.870 -0.007 0.000 0.988 298 L CA -0.813 54.023 54.840 -0.006 0.000 0.824 298 L CB 2.889 44.941 42.059 -0.013 0.000 1.263 298 L HN -0.195 nan 8.230 nan 0.000 0.410 299 V N 3.260 123.159 119.914 -0.026 0.000 2.681 299 V HA -0.128 3.991 4.120 -0.000 0.000 0.306 299 V C 0.258 176.336 176.094 -0.026 0.000 1.077 299 V CA 0.345 62.622 62.300 -0.039 0.000 1.224 299 V CB 1.210 32.987 31.823 -0.077 0.000 0.879 299 V HN 0.836 nan 8.190 nan 0.000 0.494 300 Q N 5.006 124.804 119.800 -0.003 0.000 2.295 300 Q HA 0.362 4.702 4.340 -0.000 0.000 0.259 300 Q C -0.723 175.298 176.000 0.035 0.000 0.976 300 Q CA -0.163 55.658 55.803 0.030 0.000 0.923 300 Q CB 1.259 30.032 28.738 0.059 0.000 1.185 300 Q HN 0.751 nan 8.270 nan 0.000 0.410 301 L N 4.900 126.136 121.223 0.023 0.000 2.416 301 L HA 0.173 4.513 4.340 -0.000 0.000 0.272 301 L C -0.365 176.627 176.870 0.204 0.000 1.161 301 L CA 0.743 55.569 54.840 -0.022 0.000 0.845 301 L CB 0.462 42.360 42.059 -0.269 0.000 1.119 301 L HN 0.969 nan 8.230 nan 0.000 0.464 302 L N 4.070 125.399 121.223 0.177 0.000 2.577 302 L HA 0.541 4.881 4.340 -0.000 0.000 0.225 302 L C 0.879 177.909 176.870 0.267 0.000 1.053 302 L CA 0.341 55.335 54.840 0.257 0.000 0.866 302 L CB 0.123 42.258 42.059 0.127 0.000 1.132 302 L HN 0.820 nan 8.230 nan 0.000 0.486 303 G N -0.132 108.752 108.800 0.140 0.000 2.451 303 G HA2 0.492 4.452 3.960 -0.000 0.000 0.292 303 G HA3 0.492 4.452 3.960 -0.000 0.000 0.292 303 G C -1.897 173.018 174.900 0.024 0.000 1.427 303 G CA 0.041 45.226 45.100 0.142 0.000 0.792 303 G HN -0.102 nan 8.290 nan 0.000 0.498 304 V N -3.908 116.036 119.914 0.051 0.000 3.120 304 V HA 0.773 4.893 4.120 -0.000 0.000 0.303 304 V C -0.762 175.364 176.094 0.054 0.000 1.238 304 V CA -1.113 61.203 62.300 0.026 0.000 1.008 304 V CB 1.429 33.218 31.823 -0.057 0.000 1.064 304 V HN 1.256 nan 8.190 nan 0.000 0.434 305 C N 2.714 122.066 119.300 0.087 0.000 2.335 305 C HA 0.728 5.188 4.460 -0.000 0.000 0.318 305 C C 1.059 176.135 174.990 0.143 0.000 1.150 305 C CA 0.354 59.402 59.018 0.050 0.000 1.466 305 C CB 0.128 27.812 27.740 -0.094 0.000 2.024 305 C HN 1.122 nan 8.230 nan 0.000 0.429 306 T N -1.200 113.400 114.554 0.077 0.000 3.288 306 T HA 0.168 4.518 4.350 -0.000 0.000 0.293 306 T C 1.194 175.953 174.700 0.099 0.000 1.008 306 T CA -0.229 61.841 62.100 -0.050 0.000 0.929 306 T CB -0.115 68.608 68.868 -0.242 0.000 1.152 306 T HN 0.590 nan 8.240 nan 0.000 0.517 307 R N 1.678 122.285 120.500 0.178 0.000 2.062 307 R HA 0.083 4.423 4.340 -0.000 0.000 0.226 307 R C 0.442 176.870 176.300 0.214 0.000 1.125 307 R CA 1.315 57.497 56.100 0.138 0.000 0.966 307 R CB 0.205 30.543 30.300 0.062 0.000 0.861 307 R HN 0.685 nan 8.270 nan 0.000 0.433 308 E N -0.186 120.156 120.200 0.237 0.000 2.380 308 E HA 0.272 4.622 4.350 -0.000 0.000 0.281 308 E C -3.042 173.414 176.600 -0.239 0.000 0.999 308 E CA -2.488 53.964 56.400 0.086 0.000 0.800 308 E CB 1.820 31.514 29.700 -0.010 0.000 1.228 308 E HN -0.165 nan 8.360 nan 0.000 0.436 309 P HA 0.185 nan 4.420 nan 0.000 0.268 309 P C -2.328 174.720 177.300 -0.420 0.000 1.208 309 P CA -0.644 61.892 63.100 -0.941 0.000 0.777 309 P CB -0.434 30.781 31.700 -0.809 0.000 0.875 310 P HA 0.141 nan 4.420 nan 0.000 0.271 310 P C -0.692 176.479 177.300 -0.214 0.000 1.216 310 P CA 0.291 63.218 63.100 -0.288 0.000 0.771 310 P CB 0.239 31.899 31.700 -0.066 0.000 0.864 311 F N 1.841 121.766 119.950 -0.042 0.000 2.375 311 F HA 0.374 4.901 4.527 -0.000 0.000 0.333 311 F C 0.786 176.809 175.800 0.372 0.000 1.104 311 F CA -0.472 57.580 58.000 0.086 0.000 1.149 311 F CB 0.919 40.016 39.000 0.162 0.000 1.190 311 F HN 0.244 nan 8.300 nan 0.000 0.533 312 Y N 2.293 122.813 120.300 0.366 0.000 2.536 312 Y HA 0.636 5.186 4.550 -0.000 0.000 0.347 312 Y C -0.406 175.616 175.900 0.202 0.000 1.000 312 Y CA -1.364 56.895 58.100 0.265 0.000 1.051 312 Y CB 2.578 41.093 38.460 0.092 0.000 1.259 312 Y HN 0.235 nan 8.280 nan 0.000 0.468 313 I N 4.126 124.857 120.570 0.268 0.000 2.478 313 I HA 0.373 4.543 4.170 -0.000 0.000 0.287 313 I C -1.138 174.973 176.117 -0.011 0.000 1.042 313 I CA -0.511 60.789 61.300 0.001 0.000 1.067 313 I CB 2.004 39.882 38.000 -0.203 0.000 1.233 313 I HN 0.373 nan 8.210 nan 0.000 0.431 314 I N 5.572 126.116 120.570 -0.044 0.000 2.406 314 I HA 0.478 4.648 4.170 -0.000 0.000 0.290 314 I C 0.286 176.368 176.117 -0.058 0.000 0.999 314 I CA -0.173 61.091 61.300 -0.059 0.000 1.124 314 I CB 2.159 40.095 38.000 -0.107 0.000 1.289 314 I HN 0.609 nan 8.210 nan 0.000 0.441 315 T N 1.062 115.594 114.554 -0.037 0.000 2.858 315 T HA 0.521 4.871 4.350 -0.000 0.000 0.285 315 T C -0.408 174.320 174.700 0.047 0.000 1.052 315 T CA -0.976 61.117 62.100 -0.012 0.000 1.009 315 T CB 1.452 70.284 68.868 -0.061 0.000 1.241 315 T HN 0.629 nan 8.240 nan 0.000 0.542 316 E N 0.321 120.559 120.200 0.063 0.000 2.408 316 E HA 0.316 4.666 4.350 -0.000 0.000 0.259 316 E C -1.137 175.530 176.600 0.111 0.000 1.110 316 E CA -0.847 55.620 56.400 0.111 0.000 0.929 316 E CB 0.362 30.112 29.700 0.083 0.000 0.971 316 E HN 0.528 nan 8.360 nan 0.000 0.438 317 F N 2.665 122.627 119.950 0.020 0.000 2.408 317 F HA 0.310 4.837 4.527 -0.000 0.000 0.344 317 F C -0.556 175.254 175.800 0.016 0.000 1.112 317 F CA -1.077 56.928 58.000 0.007 0.000 1.096 317 F CB 1.146 40.160 39.000 0.024 0.000 1.129 317 F HN 0.343 nan 8.300 nan 0.000 0.486 318 M N 6.229 125.434 119.600 -0.659 0.000 2.088 318 M HA 0.158 4.638 4.480 -0.000 0.000 0.346 318 M C 1.196 177.155 176.300 -0.569 0.000 1.111 318 M CA -0.214 54.852 55.300 -0.389 0.000 1.017 318 M CB 0.991 33.439 32.600 -0.253 0.000 1.568 318 M HN 0.736 nan 8.290 nan 0.000 0.445 319 T N 2.030 116.486 114.554 -0.163 0.000 2.653 319 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 319 T C 1.093 175.684 174.700 -0.181 0.000 1.035 319 T CA 2.127 64.198 62.100 -0.049 0.000 1.154 319 T CB -0.291 68.590 68.868 0.022 0.000 0.862 319 T HN 0.562 nan 8.240 nan 0.000 0.441 320 Y N 1.503 121.754 120.300 -0.082 0.000 2.471 320 Y HA 0.385 4.935 4.550 -0.000 0.000 0.286 320 Y C 1.799 177.696 175.900 -0.005 0.000 1.188 320 Y CA -0.092 57.995 58.100 -0.022 0.000 1.286 320 Y CB -0.607 37.782 38.460 -0.117 0.000 1.072 320 Y HN 0.463 nan 8.280 nan 0.000 0.517 321 G N 1.362 110.152 108.800 -0.017 0.000 2.601 321 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.261 321 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.261 321 G C -0.164 174.795 174.900 0.098 0.000 1.289 321 G CA -0.208 44.900 45.100 0.013 0.000 0.920 321 G HN 0.673 nan 8.290 nan 0.000 0.571 322 N N -0.189 118.615 118.700 0.172 0.000 2.492 322 N HA 0.342 5.082 4.740 -0.000 0.000 0.260 322 N C 1.340 176.948 175.510 0.163 0.000 1.215 322 N CA 0.220 53.377 53.050 0.178 0.000 0.923 322 N CB 1.006 39.569 38.487 0.126 0.000 1.092 322 N HN 0.998 nan 8.380 nan 0.000 0.448 323 L N 2.169 123.475 121.223 0.139 0.000 2.131 323 L HA -0.027 4.313 4.340 -0.000 0.000 0.210 323 L C 1.709 178.693 176.870 0.189 0.000 1.092 323 L CA 1.321 56.258 54.840 0.162 0.000 0.759 323 L CB -0.848 41.269 42.059 0.095 0.000 0.903 323 L HN 0.842 nan 8.230 nan 0.000 0.435 324 L N -0.522 120.781 121.223 0.135 0.000 1.994 324 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 324 L C 2.057 179.005 176.870 0.130 0.000 1.071 324 L CA 1.967 56.883 54.840 0.127 0.000 0.745 324 L CB -0.979 41.138 42.059 0.096 0.000 0.892 324 L HN 0.269 nan 8.230 nan 0.000 0.431 325 D N -1.673 118.799 120.400 0.120 0.000 2.144 325 D HA -0.243 4.397 4.640 -0.000 0.000 0.199 325 D C 1.998 178.385 176.300 0.145 0.000 0.984 325 D CA 1.390 55.459 54.000 0.115 0.000 0.834 325 D CB -0.225 40.638 40.800 0.106 0.000 0.955 325 D HN 0.501 nan 8.370 nan 0.000 0.465 326 Y N 1.138 121.501 120.300 0.104 0.000 2.181 326 Y HA -0.131 4.419 4.550 -0.000 0.000 0.288 326 Y C 2.127 178.106 175.900 0.130 0.000 1.146 326 Y CA 1.244 59.422 58.100 0.130 0.000 1.164 326 Y CB -0.357 38.185 38.460 0.136 0.000 0.982 326 Y HN -0.086 nan 8.280 nan 0.000 0.515 327 L N -0.302 121.000 121.223 0.131 0.000 2.093 327 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 327 L C 2.495 179.414 176.870 0.081 0.000 1.085 327 L CA 1.445 56.344 54.840 0.100 0.000 0.755 327 L CB -0.402 41.731 42.059 0.124 0.000 0.904 327 L HN 0.088 nan 8.230 nan 0.000 0.435 328 R N -0.167 120.371 120.500 0.065 0.000 2.148 328 R HA -0.070 4.269 4.340 -0.000 0.000 0.223 328 R C 1.166 177.464 176.300 -0.002 0.000 1.088 328 R CA 0.872 57.002 56.100 0.050 0.000 0.985 328 R CB 0.047 30.384 30.300 0.062 0.000 0.880 328 R HN 0.430 nan 8.270 nan 0.000 0.451 329 E N -0.171 120.007 120.200 -0.037 0.000 2.548 329 E HA 0.049 4.399 4.350 -0.000 0.000 0.206 329 E C 0.153 176.675 176.600 -0.131 0.000 1.005 329 E CA -0.360 56.007 56.400 -0.055 0.000 0.951 329 E CB 0.564 30.261 29.700 -0.004 0.000 1.035 329 E HN 0.306 nan 8.360 nan 0.000 0.470 330 C N -0.145 119.013 119.300 -0.237 0.000 2.580 330 C HA 0.299 4.758 4.460 -0.000 0.000 0.371 330 C C 0.749 175.643 174.990 -0.161 0.000 1.308 330 C CA -0.973 57.849 59.018 -0.327 0.000 2.428 330 C CB -0.106 27.304 27.740 -0.551 0.000 2.529 330 C HN 0.322 nan 8.230 nan 0.000 0.657 331 N N 0.848 119.487 118.700 -0.100 0.000 2.402 331 N HA 0.148 4.888 4.740 -0.000 0.000 0.259 331 N C 1.237 176.707 175.510 -0.066 0.000 1.167 331 N CA -0.366 52.653 53.050 -0.052 0.000 0.949 331 N CB 0.281 38.773 38.487 0.008 0.000 1.212 331 N HN 0.602 nan 8.380 nan 0.000 0.493 332 R N 1.579 121.996 120.500 -0.139 0.000 2.293 332 R HA -0.183 4.157 4.340 -0.000 0.000 0.219 332 R C 1.762 177.998 176.300 -0.107 0.000 1.091 332 R CA 1.114 57.084 56.100 -0.218 0.000 1.004 332 R CB 0.059 30.086 30.300 -0.456 0.000 0.865 332 R HN 0.771 nan 8.270 nan 0.000 0.469 333 Q N 0.188 119.957 119.800 -0.052 0.000 2.339 333 Q HA -0.086 4.253 4.340 -0.000 0.000 0.205 333 Q C 1.738 177.752 176.000 0.023 0.000 0.925 333 Q CA 0.891 56.685 55.803 -0.015 0.000 0.898 333 Q CB 0.147 28.876 28.738 -0.014 0.000 1.013 333 Q HN 0.333 nan 8.270 nan 0.000 0.504 334 E N 0.525 120.750 120.200 0.042 0.000 2.112 334 E HA -0.026 4.324 4.350 -0.000 0.000 0.190 334 E C -0.032 176.622 176.600 0.091 0.000 0.979 334 E CA 0.726 57.179 56.400 0.089 0.000 0.814 334 E CB 0.493 30.268 29.700 0.125 0.000 0.762 334 E HN 0.220 nan 8.360 nan 0.000 0.460 335 V N 4.236 124.199 119.914 0.081 0.000 2.162 335 V HA 0.085 4.205 4.120 -0.000 0.000 0.255 335 V C -0.264 175.916 176.094 0.143 0.000 1.304 335 V CA -0.427 61.910 62.300 0.062 0.000 1.198 335 V CB -0.795 31.124 31.823 0.161 0.000 1.333 335 V HN 0.319 nan 8.190 nan 0.000 0.493 336 N N 3.017 121.759 118.700 0.071 0.000 2.495 336 N HA 0.483 5.223 4.740 -0.000 0.000 0.294 336 N C 1.346 176.899 175.510 0.072 0.000 1.276 336 N CA -0.096 53.010 53.050 0.092 0.000 0.973 336 N CB 0.654 39.172 38.487 0.053 0.000 1.143 336 N HN 0.166 nan 8.380 nan 0.000 0.589 337 A N -0.624 122.236 122.820 0.066 0.000 2.019 337 A HA -0.042 4.278 4.320 -0.000 0.000 0.219 337 A C 1.970 179.584 177.584 0.050 0.000 1.164 337 A CA 1.362 53.430 52.037 0.051 0.000 0.644 337 A CB -1.019 18.014 19.000 0.054 0.000 0.805 337 A HN 0.408 nan 8.150 nan 0.000 0.449 338 V N -0.714 119.228 119.914 0.046 0.000 2.488 338 V HA -0.156 3.964 4.120 -0.000 0.000 0.246 338 V C 2.518 178.648 176.094 0.061 0.000 1.046 338 V CA 1.655 63.987 62.300 0.053 0.000 1.053 338 V CB -0.279 31.561 31.823 0.030 0.000 0.679 338 V HN 0.373 nan 8.190 nan 0.000 0.458 339 V N -0.108 119.819 119.914 0.022 0.000 2.358 339 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 339 V C 2.310 178.402 176.094 -0.004 0.000 1.047 339 V CA 1.720 64.016 62.300 -0.006 0.000 1.035 339 V CB -0.477 31.212 31.823 -0.224 0.000 0.658 339 V HN 0.432 nan 8.190 nan 0.000 0.452 340 L N -0.698 120.500 121.223 -0.042 0.000 2.042 340 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 340 L C 2.501 179.345 176.870 -0.044 0.000 1.076 340 L CA 1.598 56.381 54.840 -0.096 0.000 0.749 340 L CB -0.634 41.343 42.059 -0.137 0.000 0.893 340 L HN 0.359 nan 8.230 nan 0.000 0.432 341 L N -1.005 120.243 121.223 0.042 0.000 2.046 341 L HA -0.272 4.068 4.340 -0.000 0.000 0.208 341 L C 2.529 179.444 176.870 0.074 0.000 1.077 341 L CA 1.685 56.586 54.840 0.102 0.000 0.747 341 L CB -0.676 41.493 42.059 0.183 0.000 0.896 341 L HN 0.188 nan 8.230 nan 0.000 0.432 342 Y N -0.305 119.974 120.300 -0.035 0.000 2.200 342 Y HA -0.209 4.341 4.550 -0.000 0.000 0.290 342 Y C 2.280 178.146 175.900 -0.055 0.000 1.137 342 Y CA 1.951 60.032 58.100 -0.030 0.000 1.163 342 Y CB -0.386 38.068 38.460 -0.009 0.000 0.988 342 Y HN 0.217 nan 8.280 nan 0.000 0.518 343 M N -0.352 119.143 119.600 -0.174 0.000 2.117 343 M HA -0.163 4.317 4.480 -0.000 0.000 0.262 343 M C 2.454 178.616 176.300 -0.231 0.000 1.065 343 M CA 1.785 56.922 55.300 -0.273 0.000 1.114 343 M CB -0.449 32.052 32.600 -0.166 0.000 1.361 343 M HN 0.373 nan 8.290 nan 0.000 0.408 344 A N -0.297 122.368 122.820 -0.258 0.000 1.898 344 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 344 A C 2.167 179.494 177.584 -0.428 0.000 1.181 344 A CA 2.105 53.908 52.037 -0.390 0.000 0.620 344 A CB -1.121 17.439 19.000 -0.734 0.000 0.819 344 A HN 0.447 nan 8.150 nan 0.000 0.442 345 T N 0.091 114.423 114.554 -0.370 0.000 2.746 345 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 345 T C 2.067 176.793 174.700 0.043 0.000 1.039 345 T CA 1.806 63.855 62.100 -0.085 0.000 1.142 345 T CB -0.264 68.651 68.868 0.079 0.000 0.866 345 T HN 0.617 nan 8.240 nan 0.000 0.444 346 Q N 0.051 119.803 119.800 -0.081 0.000 2.079 346 Q HA 0.032 4.372 4.340 -0.000 0.000 0.200 346 Q C 2.357 178.315 176.000 -0.070 0.000 0.974 346 Q CA 1.130 56.884 55.803 -0.082 0.000 0.840 346 Q CB -0.293 28.297 28.738 -0.246 0.000 0.898 346 Q HN 0.510 nan 8.270 nan 0.000 0.430 347 I N 0.637 121.170 120.570 -0.061 0.000 2.315 347 I HA -0.261 3.909 4.170 -0.000 0.000 0.248 347 I C 2.544 178.600 176.117 -0.101 0.000 1.117 347 I CA 1.204 62.488 61.300 -0.026 0.000 1.404 347 I CB -0.280 37.794 38.000 0.125 0.000 1.071 347 I HN 0.224 nan 8.210 nan 0.000 0.419 348 S N -0.743 114.914 115.700 -0.072 0.000 2.402 348 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 348 S C 2.125 176.577 174.600 -0.246 0.000 1.021 348 S CA 1.471 59.547 58.200 -0.206 0.000 0.974 348 S CB -0.468 62.729 63.200 -0.006 0.000 0.800 348 S HN 0.418 nan 8.310 nan 0.000 0.484 349 S N 1.809 117.350 115.700 -0.266 0.000 2.371 349 S HA 0.113 4.582 4.470 -0.000 0.000 0.224 349 S C 2.172 176.505 174.600 -0.445 0.000 1.029 349 S CA 1.070 58.968 58.200 -0.503 0.000 0.978 349 S CB -0.940 62.096 63.200 -0.274 0.000 0.833 349 S HN 0.784 nan 8.310 nan 0.000 0.466 350 A N 1.890 124.442 122.820 -0.447 0.000 1.908 350 A HA -0.053 4.267 4.320 -0.000 0.000 0.218 350 A C 2.236 179.541 177.584 -0.465 0.000 1.181 350 A CA 1.756 53.408 52.037 -0.643 0.000 0.627 350 A CB -0.583 18.206 19.000 -0.352 0.000 0.818 350 A HN 0.553 nan 8.150 nan 0.000 0.445 351 M N -0.753 118.528 119.600 -0.531 0.000 2.254 351 M HA -0.052 4.427 4.480 -0.000 0.000 0.265 351 M C 1.960 177.922 176.300 -0.564 0.000 1.066 351 M CA 1.468 56.283 55.300 -0.808 0.000 1.123 351 M CB -1.303 30.188 32.600 -1.848 0.000 1.388 351 M HN 0.716 nan 8.290 nan 0.000 0.425 352 E N -0.445 119.543 120.200 -0.353 0.000 2.153 352 E HA -0.249 4.101 4.350 -0.000 0.000 0.194 352 E C 2.016 178.577 176.600 -0.065 0.000 0.988 352 E CA 1.137 57.483 56.400 -0.090 0.000 0.811 352 E CB -0.157 29.500 29.700 -0.071 0.000 0.746 352 E HN 0.506 nan 8.360 nan 0.000 0.466 353 Y N 0.964 121.106 120.300 -0.263 0.000 2.200 353 Y HA -0.114 4.436 4.550 -0.000 0.000 0.290 353 Y C 1.882 177.679 175.900 -0.172 0.000 1.137 353 Y CA 1.472 59.454 58.100 -0.198 0.000 1.163 353 Y CB -0.104 38.191 38.460 -0.275 0.000 0.988 353 Y HN 0.009 nan 8.280 nan 0.000 0.518 354 L N 0.221 121.365 121.223 -0.132 0.000 2.141 354 L HA -0.163 4.177 4.340 -0.000 0.000 0.209 354 L C 2.491 179.288 176.870 -0.122 0.000 1.094 354 L CA 1.700 56.463 54.840 -0.129 0.000 0.763 354 L CB -0.593 41.489 42.059 0.038 0.000 0.908 354 L HN 0.324 nan 8.230 nan 0.000 0.437 355 E N 0.936 121.100 120.200 -0.061 0.000 2.058 355 E HA -0.252 4.098 4.350 -0.000 0.000 0.194 355 E C 2.098 178.656 176.600 -0.070 0.000 0.997 355 E CA 1.325 57.746 56.400 0.035 0.000 0.801 355 E CB 0.121 29.915 29.700 0.156 0.000 0.746 355 E HN 0.363 nan 8.360 nan 0.000 0.450 356 K N 0.155 120.462 120.400 -0.155 0.000 2.147 356 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 356 K C 1.915 178.345 176.600 -0.283 0.000 1.049 356 K CA 1.299 57.474 56.287 -0.188 0.000 0.936 356 K CB 0.001 32.382 32.500 -0.198 0.000 0.722 356 K HN 0.083 nan 8.250 nan 0.000 0.446 357 K N 0.497 120.617 120.400 -0.466 0.000 2.444 357 K HA 0.016 4.336 4.320 -0.000 0.000 0.193 357 K C 0.197 176.550 176.600 -0.412 0.000 1.024 357 K CA -0.087 55.806 56.287 -0.657 0.000 1.077 357 K CB 0.079 31.786 32.500 -1.321 0.000 0.833 357 K HN 0.034 nan 8.250 nan 0.000 0.517 358 N N 0.899 119.498 118.700 -0.169 0.000 2.727 358 N HA -0.186 4.554 4.740 -0.000 0.000 0.249 358 N C -1.559 174.076 175.510 0.208 0.000 1.048 358 N CA 0.627 53.690 53.050 0.020 0.000 0.714 358 N CB -1.031 37.472 38.487 0.027 0.000 0.959 358 N HN 0.039 nan 8.380 nan 0.000 0.544 359 F N 0.774 120.703 119.950 -0.035 0.000 2.385 359 F HA 0.473 5.000 4.527 -0.000 0.000 0.360 359 F C 1.012 176.826 175.800 0.022 0.000 1.122 359 F CA -1.273 56.709 58.000 -0.030 0.000 1.090 359 F CB 0.545 39.506 39.000 -0.064 0.000 1.150 359 F HN -0.069 nan 8.300 nan 0.000 0.472 360 I N 4.526 125.208 120.570 0.186 0.000 2.331 360 I HA 0.127 4.297 4.170 -0.000 0.000 0.292 360 I C 1.498 177.701 176.117 0.143 0.000 0.998 360 I CA -0.292 61.118 61.300 0.183 0.000 1.267 360 I CB 1.156 39.258 38.000 0.169 0.000 1.386 360 I HN 0.580 nan 8.210 nan 0.000 0.476 361 H N 6.837 125.971 119.070 0.107 0.000 2.317 361 H HA 0.068 4.624 4.556 -0.000 0.000 0.304 361 H C 1.145 176.493 175.328 0.032 0.000 1.067 361 H CA 1.748 57.829 56.048 0.055 0.000 1.352 361 H CB 0.437 30.250 29.762 0.084 0.000 1.398 361 H HN 0.650 nan 8.280 nan 0.000 0.510 362 R N -0.891 119.812 120.500 0.338 0.000 3.426 362 R HA -0.157 4.182 4.340 -0.000 0.000 0.478 362 R C -0.605 175.849 176.300 0.257 0.000 0.673 362 R CA 1.182 57.403 56.100 0.201 0.000 1.455 362 R CB -1.386 28.837 30.300 -0.128 0.000 2.122 362 R HN 0.358 nan 8.270 nan 0.000 0.418 363 D N 0.289 120.972 120.400 0.472 0.000 3.256 363 D HA 0.140 4.780 4.640 -0.000 0.000 0.332 363 D C -1.308 175.052 176.300 0.101 0.000 1.327 363 D CA -0.393 53.759 54.000 0.254 0.000 0.735 363 D CB 0.394 41.288 40.800 0.156 0.000 1.280 363 D HN 0.049 nan 8.370 nan 0.000 0.572 364 L N 1.683 122.884 121.223 -0.037 0.000 2.369 364 L HA 0.700 5.040 4.340 -0.000 0.000 0.279 364 L C -0.503 176.353 176.870 -0.024 0.000 1.108 364 L CA 0.334 55.037 54.840 -0.229 0.000 0.852 364 L CB 0.358 42.370 42.059 -0.078 0.000 1.169 364 L HN 0.274 nan 8.230 nan 0.000 0.452 365 A N 3.900 126.666 122.820 -0.091 0.000 2.586 365 A HA 0.688 5.008 4.320 -0.000 0.000 0.291 365 A C 0.491 178.075 177.584 0.001 0.000 1.062 365 A CA -0.152 51.821 52.037 -0.107 0.000 0.666 365 A CB 0.346 18.936 19.000 -0.684 0.000 1.281 365 A HN 0.972 nan 8.150 nan 0.000 0.421 366 A N 0.579 123.464 122.820 0.108 0.000 1.940 366 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 366 A C 1.903 179.521 177.584 0.057 0.000 1.176 366 A CA 2.072 54.169 52.037 0.100 0.000 0.631 366 A CB -0.628 18.468 19.000 0.160 0.000 0.814 366 A HN 1.104 nan 8.150 nan 0.000 0.446 367 R N -1.043 119.450 120.500 -0.012 0.000 2.285 367 R HA 0.025 4.365 4.340 -0.000 0.000 0.213 367 R C 0.593 176.894 176.300 0.001 0.000 1.068 367 R CA 1.411 57.471 56.100 -0.067 0.000 1.004 367 R CB -0.360 29.829 30.300 -0.185 0.000 0.873 367 R HN 0.316 nan 8.270 nan 0.000 0.467 368 N N -0.025 118.717 118.700 0.070 0.000 2.230 368 N HA 0.112 4.852 4.740 -0.000 0.000 0.202 368 N C -0.716 174.914 175.510 0.200 0.000 1.119 368 N CA -0.084 53.111 53.050 0.241 0.000 0.851 368 N CB 0.516 39.126 38.487 0.205 0.000 0.990 368 N HN 0.146 nan 8.380 nan 0.000 0.497 369 C N 0.830 120.209 119.300 0.132 0.000 2.365 369 C HA 0.624 5.084 4.460 -0.000 0.000 0.349 369 C C 0.349 175.393 174.990 0.090 0.000 1.191 369 C CA -0.737 58.328 59.018 0.077 0.000 2.114 369 C CB 0.767 28.530 27.740 0.037 0.000 2.367 369 C HN 0.165 nan 8.230 nan 0.000 0.530 370 L N 1.646 122.885 121.223 0.026 0.000 2.354 370 L HA 0.732 5.072 4.340 -0.000 0.000 0.264 370 L C -0.906 175.929 176.870 -0.058 0.000 1.008 370 L CA -0.631 54.209 54.840 -0.000 0.000 0.819 370 L CB 1.721 43.749 42.059 -0.052 0.000 1.339 370 L HN 0.316 nan 8.230 nan 0.000 0.420 371 V N 1.050 120.917 119.914 -0.078 0.000 2.409 371 V HA 0.689 4.809 4.120 -0.000 0.000 0.291 371 V C 0.472 176.518 176.094 -0.080 0.000 1.020 371 V CA -0.347 61.857 62.300 -0.160 0.000 0.848 371 V CB 1.180 32.777 31.823 -0.377 0.000 0.990 371 V HN 0.908 nan 8.190 nan 0.000 0.430 372 G N 2.841 111.591 108.800 -0.083 0.000 2.795 372 G HA2 0.522 4.481 3.960 -0.000 0.000 0.267 372 G HA3 0.522 4.481 3.960 -0.000 0.000 0.267 372 G C -0.402 174.489 174.900 -0.014 0.000 1.362 372 G CA -0.549 44.564 45.100 0.022 0.000 1.048 372 G HN 0.524 nan 8.290 nan 0.000 0.547 373 E N 0.376 120.612 120.200 0.060 0.000 2.415 373 E HA -0.015 4.335 4.350 -0.000 0.000 0.262 373 E C 0.334 176.843 176.600 -0.152 0.000 1.038 373 E CA 0.225 56.610 56.400 -0.024 0.000 0.921 373 E CB 0.545 30.285 29.700 0.067 0.000 0.950 373 E HN 0.538 nan 8.360 nan 0.000 0.438 374 N N 1.558 120.080 118.700 -0.296 0.000 2.735 374 N HA -0.269 4.471 4.740 -0.000 0.000 0.248 374 N C -0.826 174.578 175.510 -0.176 0.000 1.083 374 N CA 1.455 54.343 53.050 -0.270 0.000 0.703 374 N CB -1.894 36.554 38.487 -0.066 0.000 1.005 374 N HN 0.775 nan 8.380 nan 0.000 0.550 375 H N -4.094 114.907 119.070 -0.114 0.000 2.921 375 H HA -0.245 4.311 4.556 -0.000 0.000 0.281 375 H C 0.461 175.742 175.328 -0.078 0.000 1.165 375 H CA 0.735 56.727 56.048 -0.094 0.000 1.151 375 H CB -1.375 28.436 29.762 0.082 0.000 1.311 375 H HN 0.375 nan 8.280 nan 0.000 0.361 376 L N 0.962 122.183 121.223 -0.002 0.000 2.490 376 L HA 0.339 4.678 4.340 -0.000 0.000 0.274 376 L C -0.080 176.707 176.870 -0.138 0.000 1.201 376 L CA 0.126 54.939 54.840 -0.045 0.000 0.869 376 L CB 0.741 42.791 42.059 -0.014 0.000 1.123 376 L HN 0.085 nan 8.230 nan 0.000 0.484 377 V N 5.402 125.202 119.914 -0.190 0.000 2.656 377 V HA 0.547 4.667 4.120 -0.000 0.000 0.307 377 V C -0.258 175.773 176.094 -0.105 0.000 1.051 377 V CA -0.880 61.328 62.300 -0.153 0.000 0.893 377 V CB 1.835 33.548 31.823 -0.184 0.000 0.999 377 V HN 0.780 nan 8.190 nan 0.000 0.426 378 K N 2.705 123.062 120.400 -0.071 0.000 2.318 378 K HA 0.708 5.028 4.320 -0.000 0.000 0.249 378 K C -1.230 175.351 176.600 -0.031 0.000 0.942 378 K CA -0.857 55.401 56.287 -0.047 0.000 0.808 378 K CB 2.763 35.239 32.500 -0.041 0.000 1.189 378 K HN 0.398 nan 8.250 nan 0.000 0.428 379 V N 2.091 121.991 119.914 -0.024 0.000 2.583 379 V HA 0.461 4.581 4.120 -0.000 0.000 0.287 379 V C 0.174 176.292 176.094 0.042 0.000 1.051 379 V CA 0.057 62.365 62.300 0.014 0.000 1.010 379 V CB 0.910 32.729 31.823 -0.006 0.000 0.988 379 V HN 1.004 nan 8.190 nan 0.000 0.478 380 A N 3.675 126.551 122.820 0.093 0.000 2.566 380 A HA 0.860 5.180 4.320 -0.000 0.000 0.291 380 A C -1.360 176.316 177.584 0.154 0.000 1.278 380 A CA -0.411 51.650 52.037 0.039 0.000 0.711 380 A CB 1.834 20.781 19.000 -0.089 0.000 1.332 380 A HN 0.646 nan 8.150 nan 0.000 0.478 381 D N -1.463 118.941 120.400 0.008 0.000 2.452 381 D HA 0.403 5.043 4.640 -0.000 0.000 0.226 381 D C -0.775 175.541 176.300 0.027 0.000 1.366 381 D CA -0.392 53.643 54.000 0.058 0.000 0.986 381 D CB 0.381 41.090 40.800 -0.151 0.000 1.420 381 D HN 0.175 nan 8.370 nan 0.000 0.583 382 F N 2.159 122.102 119.950 -0.012 0.000 2.451 382 F HA 0.153 4.680 4.527 -0.000 0.000 0.299 382 F C 2.291 178.081 175.800 -0.017 0.000 1.101 382 F CA 1.262 59.251 58.000 -0.019 0.000 1.436 382 F CB 0.051 39.038 39.000 -0.021 0.000 1.074 382 F HN 0.687 nan 8.300 nan 0.000 0.553 383 G N 1.298 110.186 108.800 0.145 0.000 2.321 383 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.287 383 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.287 383 G C -0.064 174.887 174.900 0.084 0.000 1.018 383 G CA 0.801 45.943 45.100 0.071 0.000 0.855 383 G HN 0.398 nan 8.290 nan 0.000 0.507 403 I N 0.372 121.091 120.570 0.248 0.000 2.181 403 I HA -0.365 3.805 4.170 -0.000 0.000 0.247 403 I C 1.839 178.064 176.117 0.180 0.000 1.081 403 I CA 1.503 62.900 61.300 0.162 0.000 1.340 403 I CB -0.148 37.894 38.000 0.070 0.000 1.036 403 I HN 0.257 nan 8.210 nan 0.000 0.417 404 K N -0.500 120.057 120.400 0.263 0.000 2.362 404 K HA -0.145 4.175 4.320 -0.000 0.000 0.200 404 K C 1.499 178.164 176.600 0.108 0.000 1.046 404 K CA 1.060 57.400 56.287 0.087 0.000 0.952 404 K CB -0.098 32.355 32.500 -0.079 0.000 0.753 404 K HN 0.538 nan 8.250 nan 0.000 0.466 405 W N 1.545 122.981 121.300 0.227 0.000 3.177 405 W HA 0.100 4.760 4.660 -0.000 0.000 0.309 405 W C -0.031 176.691 176.519 0.338 0.000 1.224 405 W CA -0.193 57.343 57.345 0.319 0.000 1.718 405 W CB 0.504 30.118 29.460 0.257 0.000 1.078 405 W HN -0.190 nan 8.180 nan 0.000 0.618 406 T N 1.932 116.692 114.554 0.343 0.000 2.729 406 T HA 0.428 4.778 4.350 -0.000 0.000 0.296 406 T C 0.521 174.969 174.700 -0.419 0.000 0.928 406 T CA -0.218 61.914 62.100 0.054 0.000 1.045 406 T CB 1.461 70.377 68.868 0.081 0.000 0.902 406 T HN -0.004 nan 8.240 nan 0.000 0.500 407 A N 6.291 128.714 122.820 -0.661 0.000 2.466 407 A HA 0.339 4.659 4.320 -0.000 0.000 0.238 407 A C -0.771 176.200 177.584 -1.021 0.000 1.074 407 A CA -1.178 50.033 52.037 -1.376 0.000 0.774 407 A CB -0.040 18.541 19.000 -0.698 0.000 1.015 407 A HN 0.506 nan 8.150 nan 0.000 0.498 408 P HA -0.199 nan 4.420 nan 0.000 0.218 408 P C 1.148 178.063 177.300 -0.643 0.000 1.148 408 P CA 1.630 64.269 63.100 -0.768 0.000 0.822 408 P CB 0.043 31.070 31.700 -1.122 0.000 0.784 409 E N 0.084 119.819 120.200 -0.775 0.000 2.208 409 E HA -0.067 4.283 4.350 -0.000 0.000 0.193 409 E C 1.562 177.770 176.600 -0.653 0.000 0.988 409 E CA 1.137 57.085 56.400 -0.753 0.000 0.828 409 E CB -0.981 28.483 29.700 -0.393 0.000 0.763 409 E HN 0.163 nan 8.360 nan 0.000 0.478 410 S N 1.273 116.575 115.700 -0.663 0.000 2.377 410 S HA 0.071 4.541 4.470 -0.000 0.000 0.223 410 S C 2.150 176.418 174.600 -0.552 0.000 1.030 410 S CA 0.518 58.212 58.200 -0.843 0.000 0.970 410 S CB -0.246 62.178 63.200 -1.293 0.000 0.830 410 S HN 0.151 nan 8.310 nan 0.000 0.473 411 L N 1.181 122.144 121.223 -0.432 0.000 1.970 411 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 411 L C 2.830 179.513 176.870 -0.312 0.000 1.071 411 L CA 1.563 56.247 54.840 -0.261 0.000 0.751 411 L CB -0.648 41.309 42.059 -0.169 0.000 0.889 411 L HN 0.361 nan 8.230 nan 0.000 0.432 412 A N -1.021 121.514 122.820 -0.475 0.000 1.872 412 A HA -0.169 4.150 4.320 -0.000 0.000 0.214 412 A C 1.817 179.237 177.584 -0.275 0.000 1.187 412 A CA 1.278 52.987 52.037 -0.547 0.000 0.614 412 A CB -0.664 17.869 19.000 -0.779 0.000 0.826 412 A HN 0.539 nan 8.150 nan 0.000 0.442 413 Y N -2.616 117.600 120.300 -0.141 0.000 2.449 413 Y HA 0.200 4.750 4.550 -0.000 0.000 0.254 413 Y C 1.068 176.919 175.900 -0.082 0.000 1.140 413 Y CA -0.044 57.996 58.100 -0.100 0.000 1.272 413 Y CB 0.213 38.618 38.460 -0.093 0.000 1.114 413 Y HN 0.402 nan 8.280 nan 0.000 0.525 414 N N 1.233 119.905 118.700 -0.046 0.000 2.741 414 N HA -0.220 4.520 4.740 -0.000 0.000 0.251 414 N C -0.440 175.108 175.510 0.062 0.000 1.112 414 N CA 0.533 53.606 53.050 0.039 0.000 0.750 414 N CB -0.640 37.931 38.487 0.139 0.000 1.119 414 N HN 0.216 nan 8.380 nan 0.000 0.561 415 K N 0.657 120.996 120.400 -0.102 0.000 2.234 415 K HA 0.308 4.627 4.320 -0.000 0.000 0.277 415 K C -0.917 175.542 176.600 -0.234 0.000 1.038 415 K CA -0.263 56.014 56.287 -0.017 0.000 0.888 415 K CB 0.191 32.704 32.500 0.022 0.000 1.091 415 K HN 0.042 nan 8.250 nan 0.000 0.467 416 F N 1.258 121.226 119.950 0.030 0.000 2.469 416 F HA 0.323 4.850 4.527 -0.000 0.000 0.332 416 F C 0.609 176.443 175.800 0.056 0.000 1.103 416 F CA -0.177 57.848 58.000 0.041 0.000 0.979 416 F CB 2.040 41.069 39.000 0.048 0.000 1.137 416 F HN 0.553 nan 8.300 nan 0.000 0.463 417 S N 1.529 117.371 115.700 0.236 0.000 2.672 417 S HA 0.488 4.958 4.470 -0.000 0.000 0.271 417 S C 0.257 174.979 174.600 0.202 0.000 1.171 417 S CA -0.809 57.497 58.200 0.177 0.000 0.817 417 S CB 0.770 64.032 63.200 0.104 0.000 1.150 417 S HN 0.463 nan 8.310 nan 0.000 0.478 418 I N 1.183 121.862 120.570 0.181 0.000 2.361 418 I HA -0.099 4.071 4.170 -0.000 0.000 0.251 418 I C 2.109 178.329 176.117 0.172 0.000 1.133 418 I CA 1.001 62.438 61.300 0.229 0.000 1.413 418 I CB -0.159 37.964 38.000 0.205 0.000 1.073 418 I HN 0.514 nan 8.210 nan 0.000 0.424 419 K N 0.406 120.862 120.400 0.092 0.000 2.211 419 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 419 K C 2.291 178.958 176.600 0.112 0.000 1.050 419 K CA 1.574 57.885 56.287 0.040 0.000 0.945 419 K CB -0.558 31.955 32.500 0.022 0.000 0.732 419 K HN 0.455 nan 8.250 nan 0.000 0.451 420 S N 0.517 116.301 115.700 0.140 0.000 2.446 420 S HA -0.053 4.417 4.470 -0.000 0.000 0.225 420 S C 1.403 176.200 174.600 0.327 0.000 1.016 420 S CA 0.624 58.925 58.200 0.169 0.000 0.943 420 S CB 0.023 63.233 63.200 0.016 0.000 0.786 420 S HN 0.079 nan 8.310 nan 0.000 0.508 421 D N 1.772 122.386 120.400 0.357 0.000 2.144 421 D HA -0.006 4.633 4.640 -0.000 0.000 0.200 421 D C 2.086 178.721 176.300 0.558 0.000 0.978 421 D CA 0.800 55.095 54.000 0.491 0.000 0.833 421 D CB -0.459 40.677 40.800 0.559 0.000 0.961 421 D HN 0.308 nan 8.370 nan 0.000 0.470 422 V N 0.911 120.948 119.914 0.205 0.000 2.287 422 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 422 V C 2.210 178.464 176.094 0.267 0.000 1.053 422 V CA 1.475 63.715 62.300 -0.100 0.000 1.027 422 V CB -0.495 31.082 31.823 -0.409 0.000 0.646 422 V HN 0.403 nan 8.190 nan 0.000 0.447 423 W N 1.087 122.491 121.300 0.173 0.000 2.333 423 W HA -0.265 4.395 4.660 -0.000 0.000 0.316 423 W C 2.511 179.283 176.519 0.421 0.000 1.215 423 W CA 2.572 60.105 57.345 0.312 0.000 1.278 423 W CB -0.567 29.026 29.460 0.221 0.000 1.154 423 W HN 0.302 nan 8.180 nan 0.000 0.486 424 A N 0.200 123.462 122.820 0.737 0.000 1.940 424 A HA -0.258 4.062 4.320 -0.000 0.000 0.219 424 A C 1.905 179.815 177.584 0.543 0.000 1.176 424 A CA 1.709 54.154 52.037 0.681 0.000 0.631 424 A CB -1.597 17.764 19.000 0.602 0.000 0.814 424 A HN 0.388 nan 8.150 nan 0.000 0.446 425 F N 1.269 121.457 119.950 0.397 0.000 2.126 425 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 425 F C 2.294 178.225 175.800 0.219 0.000 1.096 425 F CA 1.505 59.706 58.000 0.335 0.000 1.255 425 F CB -0.779 38.501 39.000 0.468 0.000 0.997 425 F HN 0.197 nan 8.300 nan 0.000 0.479 426 G N -0.335 108.518 108.800 0.088 0.000 2.450 426 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.220 426 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.220 426 G C 1.686 176.623 174.900 0.061 0.000 1.130 426 G CA 1.211 46.140 45.100 -0.285 0.000 0.760 426 G HN 0.367 nan 8.290 nan 0.000 0.557 427 V N 0.576 120.700 119.914 0.350 0.000 2.488 427 V HA -0.031 4.089 4.120 -0.000 0.000 0.246 427 V C 2.561 178.796 176.094 0.235 0.000 1.046 427 V CA 1.239 63.700 62.300 0.270 0.000 1.053 427 V CB -0.220 31.554 31.823 -0.081 0.000 0.679 427 V HN 0.360 nan 8.190 nan 0.000 0.458 428 L N -0.074 121.289 121.223 0.233 0.000 2.079 428 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 428 L C 2.127 178.973 176.870 -0.039 0.000 1.081 428 L CA 1.825 56.761 54.840 0.160 0.000 0.752 428 L CB -0.715 41.407 42.059 0.106 0.000 0.896 428 L HN 0.198 nan 8.230 nan 0.000 0.433 429 L N -2.031 119.059 121.223 -0.222 0.000 2.083 429 L HA -0.247 4.093 4.340 -0.000 0.000 0.209 429 L C 2.387 179.252 176.870 -0.009 0.000 1.083 429 L CA 1.763 56.475 54.840 -0.213 0.000 0.752 429 L CB -0.526 41.376 42.059 -0.261 0.000 0.899 429 L HN 0.540 nan 8.230 nan 0.000 0.433 430 W N 1.094 122.357 121.300 -0.062 0.000 2.418 430 W HA -0.160 4.500 4.660 -0.000 0.000 0.292 430 W C 2.370 178.875 176.519 -0.023 0.000 1.213 430 W CA 1.252 58.595 57.345 -0.003 0.000 1.283 430 W CB 0.114 29.620 29.460 0.076 0.000 1.119 430 W HN 0.085 nan 8.180 nan 0.000 0.542 431 E N 0.165 120.538 120.200 0.289 0.000 2.077 431 E HA -0.241 4.108 4.350 -0.000 0.000 0.193 431 E C 2.085 178.646 176.600 -0.065 0.000 0.989 431 E CA 1.714 58.220 56.400 0.176 0.000 0.800 431 E CB -0.422 29.453 29.700 0.291 0.000 0.746 431 E HN 0.371 nan 8.360 nan 0.000 0.452 432 I N 1.024 121.535 120.570 -0.098 0.000 2.252 432 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 432 I C 2.494 178.395 176.117 -0.360 0.000 1.102 432 I CA 0.857 62.033 61.300 -0.207 0.000 1.385 432 I CB -0.224 37.670 38.000 -0.177 0.000 1.064 432 I HN 0.065 nan 8.210 nan 0.000 0.414 433 A N 0.306 122.941 122.820 -0.307 0.000 2.019 433 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 433 A C 2.133 179.492 177.584 -0.376 0.000 1.164 433 A CA 2.076 53.911 52.037 -0.337 0.000 0.644 433 A CB -0.911 17.930 19.000 -0.265 0.000 0.805 433 A HN 0.527 nan 8.150 nan 0.000 0.449 434 T N -6.313 107.971 114.554 -0.451 0.000 3.145 434 T HA 0.277 4.627 4.350 -0.000 0.000 0.255 434 T C 0.154 174.825 174.700 -0.048 0.000 1.039 434 T CA -0.021 61.867 62.100 -0.353 0.000 0.928 434 T CB -0.768 67.662 68.868 -0.730 0.000 1.029 434 T HN 0.493 nan 8.240 nan 0.000 0.554 435 Y N 1.305 121.514 120.300 -0.152 0.000 3.168 435 Y HA -0.104 4.446 4.550 -0.000 0.000 0.207 435 Y C 1.379 177.252 175.900 -0.045 0.000 1.280 435 Y CA 0.774 58.825 58.100 -0.082 0.000 1.235 435 Y CB -2.157 36.254 38.460 -0.081 0.000 1.370 435 Y HN 0.721 nan 8.280 nan 0.000 0.537 436 G N -0.528 108.301 108.800 0.047 0.000 2.171 436 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.238 436 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.238 436 G C 0.200 175.182 174.900 0.137 0.000 1.039 436 G CA 0.057 45.225 45.100 0.113 0.000 0.759 436 G HN 0.461 nan 8.290 nan 0.000 0.501 437 M N 0.618 120.279 119.600 0.102 0.000 2.228 437 M HA 0.376 4.856 4.480 -0.000 0.000 0.326 437 M C 0.885 177.412 176.300 0.378 0.000 1.122 437 M CA 0.045 55.454 55.300 0.180 0.000 1.161 437 M CB 0.853 33.508 32.600 0.092 0.000 1.437 437 M HN 0.135 nan 8.290 nan 0.000 0.465 438 S N 2.686 118.583 115.700 0.328 0.000 2.499 438 S HA 0.326 4.796 4.470 -0.000 0.000 0.275 438 S C -2.221 172.479 174.600 0.166 0.000 1.257 438 S CA -1.207 57.156 58.200 0.271 0.000 1.050 438 S CB 0.212 63.532 63.200 0.200 0.000 0.937 438 S HN 0.343 nan 8.310 nan 0.000 0.490 439 P HA 0.108 nan 4.420 nan 0.000 0.270 439 P C -0.625 176.400 177.300 -0.459 0.000 1.223 439 P CA -0.192 62.453 63.100 -0.759 0.000 0.785 439 P CB -0.089 31.041 31.700 -0.949 0.000 0.923 440 Y N -2.010 117.948 120.300 -0.569 0.000 3.037 440 Y HA -0.177 4.373 4.550 -0.000 0.000 0.204 440 Y C -1.458 174.367 175.900 -0.125 0.000 1.275 440 Y CA -0.398 57.542 58.100 -0.267 0.000 1.066 440 Y CB -2.278 36.051 38.460 -0.218 0.000 1.305 440 Y HN 0.373 nan 8.280 nan 0.000 0.499 441 P HA 0.121 nan 4.420 nan 0.000 0.264 441 P C 1.235 178.569 177.300 0.057 0.000 1.193 441 P CA 1.714 64.853 63.100 0.065 0.000 0.763 441 P CB 1.324 33.090 31.700 0.110 0.000 0.810 442 G N 2.954 111.783 108.800 0.049 0.000 2.284 442 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.261 442 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.261 442 G C 0.184 175.090 174.900 0.011 0.000 0.997 442 G CA 0.011 45.129 45.100 0.029 0.000 0.621 442 G HN 0.530 nan 8.290 nan 0.000 0.534 443 I N 2.631 123.212 120.570 0.019 0.000 2.441 443 I HA 0.247 4.417 4.170 -0.000 0.000 0.287 443 I C 0.615 176.721 176.117 -0.018 0.000 1.049 443 I CA -0.449 60.841 61.300 -0.016 0.000 1.381 443 I CB 0.960 38.946 38.000 -0.023 0.000 1.409 443 I HN 0.338 nan 8.210 nan 0.000 0.523 444 D N 7.069 127.448 120.400 -0.034 0.000 2.351 444 D HA 0.056 4.696 4.640 -0.000 0.000 0.251 444 D C 1.062 177.337 176.300 -0.041 0.000 1.137 444 D CA -0.380 53.605 54.000 -0.025 0.000 0.879 444 D CB 1.384 42.172 40.800 -0.020 0.000 1.181 444 D HN 0.504 nan 8.370 nan 0.000 0.448 445 L N 3.014 124.222 121.223 -0.025 0.000 2.089 445 L HA -0.299 4.041 4.340 -0.000 0.000 0.213 445 L C 2.715 179.561 176.870 -0.039 0.000 1.079 445 L CA 1.830 56.650 54.840 -0.032 0.000 0.758 445 L CB -0.758 41.304 42.059 0.004 0.000 0.891 445 L HN 0.574 nan 8.230 nan 0.000 0.433 446 S N -0.910 114.774 115.700 -0.027 0.000 2.447 446 S HA -0.201 4.269 4.470 -0.000 0.000 0.233 446 S C 1.708 176.294 174.600 -0.024 0.000 1.006 446 S CA 0.905 59.092 58.200 -0.022 0.000 0.957 446 S CB -0.158 63.032 63.200 -0.017 0.000 0.773 446 S HN 0.570 nan 8.310 nan 0.000 0.507 447 Q N 0.105 119.879 119.800 -0.043 0.000 2.282 447 Q HA 0.256 4.596 4.340 -0.000 0.000 0.206 447 Q C 1.778 177.734 176.000 -0.073 0.000 0.878 447 Q CA 0.108 55.882 55.803 -0.048 0.000 0.944 447 Q CB 0.236 28.934 28.738 -0.067 0.000 1.100 447 Q HN 0.448 nan 8.270 nan 0.000 0.509 448 V N 0.385 120.232 119.914 -0.111 0.000 2.255 448 V HA -0.323 3.797 4.120 -0.000 0.000 0.247 448 V C 1.877 177.907 176.094 -0.105 0.000 1.051 448 V CA 2.093 64.270 62.300 -0.206 0.000 1.018 448 V CB -0.653 30.966 31.823 -0.339 0.000 0.641 448 V HN 0.416 nan 8.190 nan 0.000 0.445 449 Y N 0.976 121.201 120.300 -0.125 0.000 2.114 449 Y HA -0.316 4.234 4.550 -0.000 0.000 0.282 449 Y C 2.771 178.668 175.900 -0.005 0.000 1.165 449 Y CA 2.459 60.522 58.100 -0.063 0.000 1.148 449 Y CB -0.204 38.214 38.460 -0.071 0.000 0.972 449 Y HN 0.387 nan 8.280 nan 0.000 0.504 450 E N -0.024 120.253 120.200 0.129 0.000 2.085 450 E HA -0.241 4.109 4.350 -0.000 0.000 0.194 450 E C 2.088 178.663 176.600 -0.041 0.000 0.994 450 E CA 1.742 58.175 56.400 0.054 0.000 0.801 450 E CB -0.354 29.375 29.700 0.047 0.000 0.743 450 E HN 0.610 nan 8.360 nan 0.000 0.453 451 L N 0.531 121.727 121.223 -0.045 0.000 2.027 451 L HA -0.181 4.159 4.340 -0.000 0.000 0.206 451 L C 2.692 179.593 176.870 0.051 0.000 1.074 451 L CA 0.798 55.635 54.840 -0.006 0.000 0.745 451 L CB -0.404 41.634 42.059 -0.035 0.000 0.898 451 L HN 0.226 nan 8.230 nan 0.000 0.433 452 L N -0.461 120.774 121.223 0.019 0.000 1.990 452 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 452 L C 2.762 179.622 176.870 -0.016 0.000 1.072 452 L CA 1.315 56.209 54.840 0.090 0.000 0.755 452 L CB -0.696 41.402 42.059 0.065 0.000 0.889 452 L HN 0.346 nan 8.230 nan 0.000 0.432 453 E N 1.075 121.125 120.200 -0.249 0.000 2.219 453 E HA -0.233 4.117 4.350 -0.000 0.000 0.198 453 E C 1.492 177.811 176.600 -0.469 0.000 0.998 453 E CA 1.355 57.366 56.400 -0.649 0.000 0.818 453 E CB 0.088 29.482 29.700 -0.509 0.000 0.741 453 E HN 0.466 nan 8.360 nan 0.000 0.477 454 K N 0.354 120.624 120.400 -0.216 0.000 2.410 454 K HA 0.014 4.334 4.320 -0.000 0.000 0.200 454 K C -0.385 176.174 176.600 -0.070 0.000 1.023 454 K CA 0.349 56.554 56.287 -0.137 0.000 1.149 454 K CB 0.582 33.046 32.500 -0.060 0.000 0.859 454 K HN -0.053 nan 8.250 nan 0.000 0.514 455 D N -0.863 119.500 120.400 -0.062 0.000 3.099 455 D HA -0.222 4.418 4.640 -0.000 0.000 0.213 455 D C -0.601 175.735 176.300 0.059 0.000 1.121 455 D CA 0.835 54.840 54.000 0.008 0.000 0.951 455 D CB -1.686 39.104 40.800 -0.018 0.000 1.102 455 D HN 0.338 nan 8.370 nan 0.000 0.423 456 Y N 1.790 122.093 120.300 0.004 0.000 2.359 456 Y HA 0.466 5.016 4.550 -0.000 0.000 0.330 456 Y C 0.323 176.248 175.900 0.043 0.000 1.143 456 Y CA 0.107 58.219 58.100 0.021 0.000 1.318 456 Y CB 0.583 39.047 38.460 0.006 0.000 1.234 456 Y HN -0.172 nan 8.280 nan 0.000 0.522 457 R N 5.650 125.524 120.500 -1.042 0.000 2.740 457 R HA 0.320 4.660 4.340 -0.000 0.000 0.273 457 R C -0.876 174.840 176.300 -0.973 0.000 0.998 457 R CA -1.188 54.447 56.100 -0.776 0.000 0.900 457 R CB 1.785 31.928 30.300 -0.261 0.000 1.223 457 R HN 0.882 nan 8.270 nan 0.000 0.466 458 M N 2.208 121.341 119.600 -0.777 0.000 2.245 458 M HA -0.041 4.439 4.480 -0.000 0.000 0.335 458 M C 1.085 177.391 176.300 0.010 0.000 1.155 458 M CA 0.937 55.954 55.300 -0.472 0.000 1.055 458 M CB 0.229 32.328 32.600 -0.836 0.000 1.670 458 M HN 0.431 nan 8.290 nan 0.000 0.447 459 E N 3.414 123.659 120.200 0.075 0.000 2.345 459 E HA 0.214 4.564 4.350 -0.000 0.000 0.259 459 E C -0.389 176.193 176.600 -0.031 0.000 1.117 459 E CA -0.890 55.553 56.400 0.071 0.000 0.913 459 E CB 0.707 30.423 29.700 0.027 0.000 1.057 459 E HN 0.578 nan 8.360 nan 0.000 0.432 460 R N 1.968 122.059 120.500 -0.681 0.000 2.480 460 R HA 0.074 4.414 4.340 -0.000 0.000 0.303 460 R C -2.032 174.105 176.300 -0.272 0.000 0.985 460 R CA -0.982 54.586 56.100 -0.886 0.000 1.051 460 R CB 0.012 29.630 30.300 -1.137 0.000 0.935 460 R HN 0.408 nan 8.270 nan 0.000 0.410 461 P HA 0.008 nan 4.420 nan 0.000 0.272 461 P C -0.981 176.220 177.300 -0.165 0.000 1.230 461 P CA -0.178 62.807 63.100 -0.192 0.000 0.788 461 P CB 0.522 31.974 31.700 -0.413 0.000 0.949 462 E N 1.009 121.132 120.200 -0.129 0.000 2.480 462 E HA 0.142 4.491 4.350 -0.000 0.000 0.258 462 E C 1.510 178.064 176.600 -0.077 0.000 0.984 462 E CA 1.367 57.712 56.400 -0.090 0.000 0.930 462 E CB -0.341 29.320 29.700 -0.066 0.000 0.936 462 E HN 0.818 nan 8.360 nan 0.000 0.466 463 G N 2.637 111.399 108.800 -0.063 0.000 2.253 463 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.251 463 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.251 463 G C 0.614 175.487 174.900 -0.046 0.000 0.998 463 G CA 0.150 45.227 45.100 -0.040 0.000 0.621 463 G HN 0.697 nan 8.290 nan 0.000 0.524 464 C N 3.671 122.925 119.300 -0.076 0.000 2.648 464 C HA 0.583 5.043 4.460 -0.000 0.000 0.419 464 C C -1.149 173.809 174.990 -0.054 0.000 1.352 464 C CA -1.254 57.726 59.018 -0.063 0.000 1.816 464 C CB 0.042 27.735 27.740 -0.078 0.000 2.598 464 C HN 0.404 nan 8.230 nan 0.000 0.598 465 P HA 0.187 nan 4.420 nan 0.000 0.275 465 P C 0.549 177.797 177.300 -0.086 0.000 1.228 465 P CA 0.045 63.106 63.100 -0.066 0.000 0.786 465 P CB 0.472 32.130 31.700 -0.071 0.000 0.927 466 E N 1.448 121.592 120.200 -0.093 0.000 2.085 466 E HA -0.239 4.110 4.350 -0.000 0.000 0.194 466 E C 1.324 177.845 176.600 -0.131 0.000 0.994 466 E CA 1.446 57.806 56.400 -0.067 0.000 0.801 466 E CB -0.015 29.647 29.700 -0.064 0.000 0.743 466 E HN 0.429 nan 8.360 nan 0.000 0.453 467 K N 0.044 120.260 120.400 -0.307 0.000 2.211 467 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 467 K C 2.040 178.300 176.600 -0.567 0.000 1.050 467 K CA 0.765 56.734 56.287 -0.530 0.000 0.945 467 K CB 0.169 32.105 32.500 -0.941 0.000 0.732 467 K HN 0.039 nan 8.250 nan 0.000 0.451 468 V N 0.389 120.051 119.914 -0.421 0.000 2.591 468 V HA -0.209 3.911 4.120 -0.000 0.000 0.249 468 V C 1.940 177.983 176.094 -0.086 0.000 1.053 468 V CA 1.271 63.452 62.300 -0.199 0.000 1.068 468 V CB -0.499 31.323 31.823 -0.002 0.000 0.689 468 V HN 0.242 nan 8.190 nan 0.000 0.462 469 Y N 1.538 121.729 120.300 -0.182 0.000 2.220 469 Y HA -0.197 4.353 4.550 -0.000 0.000 0.291 469 Y C 2.627 178.410 175.900 -0.194 0.000 1.129 469 Y CA 1.981 59.987 58.100 -0.155 0.000 1.161 469 Y CB -0.312 38.088 38.460 -0.100 0.000 0.997 469 Y HN 0.443 nan 8.280 nan 0.000 0.522 470 E N 0.103 120.166 120.200 -0.228 0.000 2.070 470 E HA -0.288 4.062 4.350 -0.000 0.000 0.197 470 E C 2.257 178.660 176.600 -0.329 0.000 1.004 470 E CA 1.863 58.090 56.400 -0.288 0.000 0.805 470 E CB -0.587 29.001 29.700 -0.186 0.000 0.744 470 E HN 0.613 nan 8.360 nan 0.000 0.451 471 L N -0.063 120.990 121.223 -0.283 0.000 2.093 471 L HA -0.107 4.233 4.340 -0.000 0.000 0.208 471 L C 2.642 179.304 176.870 -0.346 0.000 1.085 471 L CA 1.131 55.828 54.840 -0.238 0.000 0.755 471 L CB -0.160 41.805 42.059 -0.155 0.000 0.904 471 L HN 0.330 nan 8.230 nan 0.000 0.435 472 M N -0.878 118.437 119.600 -0.474 0.000 2.080 472 M HA -0.218 4.262 4.480 -0.000 0.000 0.260 472 M C 2.334 177.868 176.300 -1.275 0.000 1.068 472 M CA 1.612 56.377 55.300 -0.892 0.000 1.109 472 M CB -0.181 31.911 32.600 -0.846 0.000 1.342 472 M HN 0.197 nan 8.290 nan 0.000 0.405 473 R N -0.193 119.751 120.500 -0.928 0.000 2.120 473 R HA -0.039 4.301 4.340 -0.000 0.000 0.234 473 R C 2.093 178.166 176.300 -0.378 0.000 1.123 473 R CA 1.504 57.245 56.100 -0.598 0.000 0.975 473 R CB -1.134 28.849 30.300 -0.529 0.000 0.866 473 R HN 0.454 nan 8.270 nan 0.000 0.446 474 A N 0.235 122.844 122.820 -0.352 0.000 1.930 474 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 474 A C 2.464 179.922 177.584 -0.210 0.000 1.175 474 A CA 1.347 53.258 52.037 -0.211 0.000 0.627 474 A CB -0.704 18.195 19.000 -0.169 0.000 0.815 474 A HN 0.382 nan 8.150 nan 0.000 0.443 475 C N -2.251 116.834 119.300 -0.358 0.000 2.432 475 C HA -0.058 4.402 4.460 -0.000 0.000 0.282 475 C C 1.266 176.100 174.990 -0.260 0.000 1.388 475 C CA -0.212 58.618 59.018 -0.314 0.000 1.777 475 C CB -1.399 26.078 27.740 -0.439 0.000 1.882 475 C HN 0.803 nan 8.230 nan 0.000 0.520 476 W N 0.754 121.785 121.300 -0.449 0.000 3.151 476 W HA 0.324 4.984 4.660 -0.000 0.000 0.424 476 W C 0.544 176.958 176.519 -0.175 0.000 1.012 476 W CA -0.683 56.163 57.345 -0.832 0.000 2.018 476 W CB -1.125 27.717 29.460 -1.030 0.000 1.087 476 W HN 0.330 nan 8.180 nan 0.000 0.740 477 Q N 0.323 120.236 119.800 0.187 0.000 2.337 477 Q HA -0.099 4.241 4.340 -0.000 0.000 0.270 477 Q C 1.456 177.704 176.000 0.414 0.000 1.002 477 Q CA 0.135 56.086 55.803 0.246 0.000 0.888 477 Q CB 0.940 29.763 28.738 0.142 0.000 1.222 477 Q HN 0.369 nan 8.270 nan 0.000 0.400 478 W N 4.295 125.732 121.300 0.228 0.000 2.315 478 W HA -0.203 4.456 4.660 -0.000 0.000 0.323 478 W C -0.155 176.444 176.519 0.133 0.000 1.233 478 W CA 1.076 58.532 57.345 0.185 0.000 1.267 478 W CB 0.261 29.775 29.460 0.090 0.000 1.160 478 W HN 0.519 nan 8.180 nan 0.000 0.474 479 N N 1.241 120.027 118.700 0.143 0.000 2.497 479 N HA 0.056 4.796 4.740 -0.000 0.000 0.271 479 N C -1.742 173.771 175.510 0.006 0.000 1.142 479 N CA -1.098 51.959 53.050 0.012 0.000 0.965 479 N CB 0.689 39.245 38.487 0.116 0.000 1.077 479 N HN -0.058 nan 8.380 nan 0.000 0.462 480 P HA -0.159 nan 4.420 nan 0.000 0.217 480 P C 1.187 178.496 177.300 0.014 0.000 1.148 480 P CA 1.394 64.490 63.100 -0.007 0.000 0.828 480 P CB 0.224 31.904 31.700 -0.032 0.000 0.783 481 S N -1.847 113.863 115.700 0.017 0.000 2.489 481 S HA -0.066 4.404 4.470 -0.000 0.000 0.228 481 S C 1.410 176.023 174.600 0.020 0.000 0.995 481 S CA 0.791 59.001 58.200 0.017 0.000 0.934 481 S CB -0.896 62.317 63.200 0.022 0.000 0.771 481 S HN 0.034 nan 8.310 nan 0.000 0.522 482 D N 1.466 121.887 120.400 0.036 0.000 2.349 482 D HA 0.147 4.787 4.640 -0.000 0.000 0.224 482 D C 0.528 176.839 176.300 0.018 0.000 1.029 482 D CA 0.240 54.261 54.000 0.036 0.000 0.879 482 D CB 0.024 40.862 40.800 0.064 0.000 0.906 482 D HN 0.499 nan 8.370 nan 0.000 0.528 483 R N 1.508 122.016 120.500 0.013 0.000 2.490 483 R HA 0.280 4.620 4.340 -0.000 0.000 0.278 483 R C -2.201 174.064 176.300 -0.059 0.000 1.069 483 R CA -1.460 54.630 56.100 -0.017 0.000 1.080 483 R CB 0.388 30.690 30.300 0.003 0.000 1.030 483 R HN -0.018 nan 8.270 nan 0.000 0.491 484 P HA -0.033 nan 4.420 nan 0.000 0.270 484 P C -0.463 176.750 177.300 -0.144 0.000 1.223 484 P CA -0.239 62.803 63.100 -0.096 0.000 0.785 484 P CB 0.679 32.323 31.700 -0.093 0.000 0.923 485 S N 0.324 115.965 115.700 -0.099 0.000 2.645 485 S HA 0.242 4.712 4.470 -0.000 0.000 0.266 485 S C 0.964 175.498 174.600 -0.109 0.000 1.258 485 S CA -0.332 57.803 58.200 -0.108 0.000 0.990 485 S CB -0.084 63.107 63.200 -0.015 0.000 0.967 485 S HN 0.204 nan 8.310 nan 0.000 0.556 486 F N 0.727 120.654 119.950 -0.039 0.000 2.293 486 F HA 0.123 4.650 4.527 -0.000 0.000 0.300 486 F C 2.684 178.470 175.800 -0.023 0.000 1.086 486 F CA 0.618 58.567 58.000 -0.085 0.000 1.375 486 F CB -1.273 37.664 39.000 -0.105 0.000 1.045 486 F HN 0.777 nan 8.300 nan 0.000 0.516 487 A N 0.103 123.024 122.820 0.168 0.000 1.883 487 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 487 A C 2.163 179.817 177.584 0.117 0.000 1.186 487 A CA 1.956 54.071 52.037 0.130 0.000 0.624 487 A CB -0.770 18.278 19.000 0.079 0.000 0.822 487 A HN 0.427 nan 8.150 nan 0.000 0.444 488 E N -0.471 119.767 120.200 0.064 0.000 2.106 488 E HA -0.107 4.243 4.350 -0.000 0.000 0.192 488 E C 1.904 178.522 176.600 0.031 0.000 0.984 488 E CA 1.066 57.484 56.400 0.029 0.000 0.806 488 E CB -0.265 29.433 29.700 -0.004 0.000 0.750 488 E HN 0.697 nan 8.360 nan 0.000 0.458 489 I N 0.580 121.185 120.570 0.059 0.000 2.202 489 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 489 I C 2.592 178.823 176.117 0.190 0.000 1.091 489 I CA 1.324 62.677 61.300 0.088 0.000 1.368 489 I CB -0.262 37.782 38.000 0.074 0.000 1.058 489 I HN 0.149 nan 8.210 nan 0.000 0.410 490 H N 0.735 119.877 119.070 0.121 0.000 2.319 490 H HA -0.240 4.316 4.556 -0.000 0.000 0.299 490 H C 2.348 177.727 175.328 0.085 0.000 1.092 490 H CA 2.378 58.507 56.048 0.134 0.000 1.302 490 H CB -0.355 29.453 29.762 0.076 0.000 1.373 490 H HN 0.161 nan 8.280 nan 0.000 0.497 491 Q N -0.059 119.724 119.800 -0.029 0.000 2.061 491 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 491 Q C 2.622 178.498 176.000 -0.206 0.000 0.984 491 Q CA 1.788 57.516 55.803 -0.125 0.000 0.846 491 Q CB -1.166 27.553 28.738 -0.032 0.000 0.902 491 Q HN 0.730 nan 8.270 nan 0.000 0.421 492 A N -0.739 121.964 122.820 -0.194 0.000 1.940 492 A HA -0.054 4.266 4.320 -0.000 0.000 0.219 492 A C 1.924 179.049 177.584 -0.766 0.000 1.176 492 A CA 1.717 53.545 52.037 -0.348 0.000 0.631 492 A CB -0.773 18.106 19.000 -0.200 0.000 0.814 492 A HN 0.624 nan 8.150 nan 0.000 0.446 493 F N -0.430 119.266 119.950 -0.422 0.000 2.074 493 F HA -0.055 4.472 4.527 -0.000 0.000 0.293 493 F C 2.357 177.890 175.800 -0.446 0.000 1.116 493 F CA 1.592 59.317 58.000 -0.459 0.000 1.212 493 F CB -0.748 38.170 39.000 -0.135 0.000 0.998 493 F HN 0.349 nan 8.300 nan 0.000 0.471 494 E N -0.586 119.466 120.200 -0.246 0.000 2.114 494 E HA -0.258 4.092 4.350 -0.000 0.000 0.199 494 E C 1.882 178.365 176.600 -0.196 0.000 1.008 494 E CA 1.788 58.041 56.400 -0.245 0.000 0.810 494 E CB -0.254 29.204 29.700 -0.404 0.000 0.739 494 E HN 0.210 nan 8.360 nan 0.000 0.456 495 T N 0.945 115.348 114.554 -0.251 0.000 3.160 495 T HA -0.035 4.315 4.350 -0.000 0.000 0.257 495 T C 0.971 175.517 174.700 -0.257 0.000 1.147 495 T CA 0.714 62.689 62.100 -0.208 0.000 1.064 495 T CB -0.367 68.388 68.868 -0.187 0.000 0.949 495 T HN 0.483 nan 8.240 nan 0.000 0.526 496 M N 0.366 119.716 119.600 -0.417 0.000 2.322 496 M HA -0.248 4.232 4.480 -0.000 0.000 0.197 496 M C -1.266 174.886 176.300 -0.247 0.000 0.385 496 M CA 1.012 56.026 55.300 -0.476 0.000 0.418 496 M CB -2.444 30.082 32.600 -0.123 0.000 1.388 496 M HN 0.274 nan 8.290 nan 0.000 0.887 497 F N 0.000 119.914 119.950 -0.060 0.000 2.286 497 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 497 F CA 0.000 57.962 58.000 -0.063 0.000 1.383 497 F CB 0.000 38.944 39.000 -0.094 0.000 1.145 497 F HN 0.000 nan 8.300 nan 0.000 0.574