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 2h1l_1_B DATA FIRST_RESID 266 DATA SEQUENCE KQVSWKLVTE YAMETKCDDV LLLLGMYLEF QYSFEMCLKC IKKEQPSHYK DATA SEQUENCE YHEKHYANAA IFADSKNQKT ICQQAVDTVL AKKRVDSLQL TREQMLTNRF DATA SEQUENCE NDLLDRMDIM FGSTGSADIE EWMAGVAWLH CLLPKMDSVV YDFLKCMVYN DATA SEQUENCE IPKKRYWLFK GPIDSGKTTL AAALLELCGG KALNVNLPLD RLNFELGVAI DATA SEQUENCE DQFLVVFEDV KGTGGESRDL PSGQGINNLD NLRDYLDGSV KVNLEKKHLN DATA SEQUENCE KRTQIFPPGI VTMNEYSVPK TLQARFVKQI DFRPKDYLKH CLERSEFLLE DATA SEQUENCE KRIIQSGIAL LLMLIWYRPV AEFAQSIQSR IVEWKERLDK EFSLSVYQKM DATA SEQUENCE KFNVAMGIGV LD 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 266 K HA 0.000 nan 4.320 nan 0.000 0.191 266 K C 0.000 176.630 176.600 0.051 0.000 0.988 266 K CA 0.000 56.306 56.287 0.032 0.000 0.838 266 K CB 0.000 32.517 32.500 0.028 0.000 1.064 267 Q N 2.664 122.506 119.800 0.070 0.000 2.235 267 Q HA 0.499 4.839 4.340 -0.000 0.000 0.250 267 Q C 0.038 176.130 176.000 0.153 0.000 0.909 267 Q CA -0.662 55.209 55.803 0.114 0.000 0.910 267 Q CB 2.008 30.817 28.738 0.117 0.000 1.223 267 Q HN -0.145 nan 8.270 nan 0.000 0.432 268 V N 1.940 121.978 119.914 0.208 0.000 2.843 268 V HA 0.001 4.121 4.120 -0.000 0.000 0.305 268 V C 0.587 176.889 176.094 0.348 0.000 1.065 268 V CA -0.073 62.373 62.300 0.243 0.000 1.116 268 V CB 1.357 33.300 31.823 0.199 0.000 0.968 268 V HN 0.933 nan 8.190 nan 0.000 0.487 269 S N 3.501 119.368 115.700 0.278 0.000 2.835 269 S HA 0.126 4.596 4.470 -0.000 0.000 0.286 269 S C 0.637 175.433 174.600 0.327 0.000 1.194 269 S CA -0.665 57.704 58.200 0.281 0.000 1.031 269 S CB -0.382 62.924 63.200 0.176 0.000 1.216 269 S HN 0.619 nan 8.310 nan 0.000 0.502 270 W N 3.534 124.864 121.300 0.051 0.000 2.308 270 W HA -0.129 4.531 4.660 -0.000 0.000 0.301 270 W C 2.269 178.788 176.519 0.000 0.000 1.220 270 W CA 1.165 58.526 57.345 0.027 0.000 1.240 270 W CB -0.649 28.827 29.460 0.028 0.000 1.142 270 W HN 0.532 nan 8.180 nan 0.000 0.521 271 K N 0.317 120.874 120.400 0.261 0.000 2.103 271 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 271 K C 1.845 178.516 176.600 0.118 0.000 1.048 271 K CA 1.326 57.701 56.287 0.146 0.000 0.930 271 K CB -0.934 31.628 32.500 0.103 0.000 0.716 271 K HN 0.077 nan 8.250 nan 0.000 0.444 272 L N 0.086 121.389 121.223 0.133 0.000 2.027 272 L HA -0.070 4.269 4.340 -0.000 0.000 0.206 272 L C 2.161 179.103 176.870 0.119 0.000 1.074 272 L CA 1.334 56.273 54.840 0.164 0.000 0.745 272 L CB -0.658 41.518 42.059 0.194 0.000 0.898 272 L HN 0.051 nan 8.230 nan 0.000 0.433 273 V N -0.913 118.946 119.914 -0.092 0.000 2.392 273 V HA -0.318 3.802 4.120 -0.000 0.000 0.249 273 V C 2.380 178.340 176.094 -0.222 0.000 1.059 273 V CA 2.171 64.186 62.300 -0.474 0.000 1.051 273 V CB -1.179 30.264 31.823 -0.634 0.000 0.658 273 V HN 0.508 nan 8.190 nan 0.000 0.455 274 T N -0.895 113.616 114.554 -0.072 0.000 2.867 274 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 274 T C 1.846 176.539 174.700 -0.012 0.000 1.057 274 T CA 1.393 63.472 62.100 -0.034 0.000 1.136 274 T CB -0.164 68.720 68.868 0.026 0.000 0.874 274 T HN 0.587 nan 8.240 nan 0.000 0.466 275 E N -0.287 119.947 120.200 0.056 0.000 2.204 275 E HA -0.136 4.214 4.350 -0.000 0.000 0.194 275 E C 1.844 178.501 176.600 0.095 0.000 0.989 275 E CA 0.636 57.096 56.400 0.101 0.000 0.824 275 E CB -0.062 29.745 29.700 0.179 0.000 0.756 275 E HN 0.583 nan 8.360 nan 0.000 0.477 276 Y N 0.713 120.953 120.300 -0.100 0.000 2.130 276 Y HA -0.058 4.492 4.550 -0.000 0.000 0.287 276 Y C 2.042 177.776 175.900 -0.276 0.000 1.124 276 Y CA 1.540 59.464 58.100 -0.293 0.000 1.118 276 Y CB -0.824 37.369 38.460 -0.446 0.000 0.994 276 Y HN 0.034 nan 8.280 nan 0.000 0.497 277 A N 0.337 122.921 122.820 -0.393 0.000 2.024 277 A HA -0.207 4.112 4.320 -0.000 0.000 0.220 277 A C 2.193 179.591 177.584 -0.310 0.000 1.164 277 A CA 1.969 53.748 52.037 -0.429 0.000 0.643 277 A CB -0.718 18.133 19.000 -0.248 0.000 0.806 277 A HN 0.531 nan 8.150 nan 0.000 0.451 278 M N -0.521 118.958 119.600 -0.202 0.000 2.254 278 M HA -0.039 4.440 4.480 -0.000 0.000 0.265 278 M C 1.575 177.796 176.300 -0.131 0.000 1.066 278 M CA 1.235 56.461 55.300 -0.124 0.000 1.123 278 M CB -0.985 31.583 32.600 -0.053 0.000 1.388 278 M HN 0.521 nan 8.290 nan 0.000 0.425 279 E N -1.330 118.759 120.200 -0.184 0.000 2.474 279 E HA 0.008 4.358 4.350 -0.000 0.000 0.194 279 E C 1.111 177.560 176.600 -0.251 0.000 1.041 279 E CA 0.599 56.911 56.400 -0.147 0.000 0.874 279 E CB 0.277 29.938 29.700 -0.066 0.000 0.914 279 E HN 0.414 nan 8.360 nan 0.000 0.498 280 T N 0.268 114.574 114.554 -0.414 0.000 3.022 280 T HA 0.033 4.383 4.350 -0.000 0.000 0.250 280 T C 0.446 174.997 174.700 -0.249 0.000 1.060 280 T CA -0.222 61.633 62.100 -0.409 0.000 1.013 280 T CB 0.354 68.794 68.868 -0.713 0.000 0.982 280 T HN -0.062 nan 8.240 nan 0.000 0.508 281 K N 0.239 120.515 120.400 -0.207 0.000 3.088 281 K HA -0.161 4.159 4.320 -0.000 0.000 0.273 281 K C 0.123 176.639 176.600 -0.140 0.000 1.111 281 K CA 0.207 56.413 56.287 -0.135 0.000 0.803 281 K CB -2.737 29.709 32.500 -0.089 0.000 1.226 281 K HN 0.550 nan 8.250 nan 0.000 0.485 282 C N 3.060 122.240 119.300 -0.199 0.000 2.520 282 C HA 0.195 4.655 4.460 -0.000 0.000 0.369 282 C C 0.691 175.604 174.990 -0.127 0.000 1.244 282 C CA -0.088 58.825 59.018 -0.175 0.000 1.677 282 C CB -0.825 26.762 27.740 -0.256 0.000 2.324 282 C HN 0.410 nan 8.230 nan 0.000 0.557 283 D N 2.728 123.077 120.400 -0.085 0.000 2.894 283 D HA 0.217 4.857 4.640 -0.000 0.000 0.273 283 D C -0.410 175.862 176.300 -0.045 0.000 1.328 283 D CA 0.018 53.982 54.000 -0.060 0.000 0.845 283 D CB -0.053 40.721 40.800 -0.043 0.000 1.072 283 D HN 0.506 nan 8.370 nan 0.000 0.484 284 D N 0.589 120.958 120.400 -0.052 0.000 2.473 284 D HA 0.065 4.705 4.640 -0.000 0.000 0.253 284 D C 1.314 177.593 176.300 -0.033 0.000 1.233 284 D CA -0.592 53.387 54.000 -0.035 0.000 0.908 284 D CB 2.271 43.051 40.800 -0.032 0.000 1.170 284 D HN -0.118 nan 8.370 nan 0.000 0.558 285 V N 4.148 124.049 119.914 -0.022 0.000 2.324 285 V HA -0.266 3.853 4.120 -0.000 0.000 0.250 285 V C 2.520 178.610 176.094 -0.005 0.000 1.060 285 V CA 1.498 63.789 62.300 -0.015 0.000 1.042 285 V CB -0.435 31.386 31.823 -0.004 0.000 0.650 285 V HN 0.625 nan 8.190 nan 0.000 0.450 286 L N -1.240 119.981 121.223 -0.002 0.000 2.109 286 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 286 L C 2.375 179.247 176.870 0.003 0.000 1.086 286 L CA 1.091 55.934 54.840 0.005 0.000 0.760 286 L CB -0.388 41.674 42.059 0.004 0.000 0.910 286 L HN 0.321 nan 8.230 nan 0.000 0.437 287 L N -0.234 120.983 121.223 -0.010 0.000 1.973 287 L HA -0.256 4.084 4.340 -0.000 0.000 0.208 287 L C 2.617 179.480 176.870 -0.013 0.000 1.073 287 L CA 1.368 56.199 54.840 -0.014 0.000 0.746 287 L CB -0.215 41.826 42.059 -0.030 0.000 0.891 287 L HN 0.201 nan 8.230 nan 0.000 0.433 288 L N -0.141 121.064 121.223 -0.030 0.000 2.021 288 L HA -0.293 4.047 4.340 -0.000 0.000 0.215 288 L C 2.381 179.255 176.870 0.007 0.000 1.074 288 L CA 1.933 56.759 54.840 -0.024 0.000 0.760 288 L CB -0.644 41.367 42.059 -0.079 0.000 0.889 288 L HN 0.300 nan 8.230 nan 0.000 0.433 289 L N 0.023 121.257 121.223 0.019 0.000 1.971 289 L HA -0.123 4.217 4.340 -0.000 0.000 0.215 289 L C 2.373 179.295 176.870 0.086 0.000 1.072 289 L CA 2.436 57.328 54.840 0.085 0.000 0.758 289 L CB -1.599 40.514 42.059 0.090 0.000 0.889 289 L HN 0.340 nan 8.230 nan 0.000 0.433 290 G N -0.978 107.848 108.800 0.042 0.000 2.418 290 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.217 290 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.217 290 G C 1.522 176.401 174.900 -0.034 0.000 1.158 290 G CA 1.056 46.168 45.100 0.020 0.000 0.771 290 G HN 0.412 nan 8.290 nan 0.000 0.545 291 M N -0.861 118.709 119.600 -0.049 0.000 2.065 291 M HA -0.077 4.403 4.480 -0.000 0.000 0.259 291 M C 2.464 178.484 176.300 -0.468 0.000 1.069 291 M CA 1.387 56.600 55.300 -0.146 0.000 1.110 291 M CB -0.659 31.945 32.600 0.007 0.000 1.328 291 M HN 0.284 nan 8.290 nan 0.000 0.405 292 Y N 1.120 121.129 120.300 -0.485 0.000 2.181 292 Y HA -0.173 4.376 4.550 -0.000 0.000 0.288 292 Y C 2.170 177.794 175.900 -0.460 0.000 1.146 292 Y CA 1.456 59.139 58.100 -0.694 0.000 1.164 292 Y CB -0.493 37.623 38.460 -0.574 0.000 0.982 292 Y HN 0.076 nan 8.280 nan 0.000 0.515 293 L N -0.064 121.091 121.223 -0.114 0.000 2.189 293 L HA -0.267 4.073 4.340 -0.000 0.000 0.214 293 L C 2.223 179.018 176.870 -0.125 0.000 1.097 293 L CA 1.601 56.436 54.840 -0.009 0.000 0.764 293 L CB -0.405 41.709 42.059 0.092 0.000 0.900 293 L HN 0.285 nan 8.230 nan 0.000 0.436 294 E N -0.725 119.358 120.200 -0.196 0.000 2.153 294 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 294 E C 1.890 178.474 176.600 -0.026 0.000 0.988 294 E CA 0.876 57.251 56.400 -0.041 0.000 0.811 294 E CB -0.042 29.638 29.700 -0.034 0.000 0.746 294 E HN 0.397 nan 8.360 nan 0.000 0.466 295 F N 1.579 121.367 119.950 -0.269 0.000 2.546 295 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 295 F C 2.347 178.172 175.800 0.042 0.000 1.120 295 F CA 0.918 58.734 58.000 -0.306 0.000 1.456 295 F CB -0.843 37.882 39.000 -0.459 0.000 1.088 295 F HN 0.123 nan 8.300 nan 0.000 0.572 296 Q N -0.881 118.937 119.800 0.030 0.000 2.439 296 Q HA -0.155 4.185 4.340 -0.000 0.000 0.211 296 Q C -0.262 175.742 176.000 0.006 0.000 0.978 296 Q CA 1.085 56.839 55.803 -0.081 0.000 0.897 296 Q CB -0.400 28.153 28.738 -0.307 0.000 0.956 296 Q HN 0.294 nan 8.270 nan 0.000 0.483 297 Y N 0.968 121.522 120.300 0.424 0.000 2.458 297 Y HA 0.352 4.902 4.550 -0.000 0.000 0.322 297 Y C 0.567 176.791 175.900 0.539 0.000 1.259 297 Y CA -1.659 56.691 58.100 0.417 0.000 1.302 297 Y CB 1.197 39.816 38.460 0.264 0.000 1.314 297 Y HN -0.062 nan 8.280 nan 0.000 0.509 298 S N 2.113 118.107 115.700 0.490 0.000 2.552 298 S HA -0.015 4.454 4.470 -0.000 0.000 0.289 298 S C 0.551 175.225 174.600 0.122 0.000 1.304 298 S CA -0.318 57.943 58.200 0.102 0.000 1.063 298 S CB -0.337 62.906 63.200 0.072 0.000 0.848 298 S HN 0.683 nan 8.310 nan 0.000 0.499 299 F N -0.181 119.443 119.950 -0.543 0.000 2.727 299 F HA 0.374 4.901 4.527 -0.000 0.000 0.302 299 F C 1.615 177.282 175.800 -0.222 0.000 1.097 299 F CA -0.469 57.268 58.000 -0.438 0.000 1.330 299 F CB -0.020 38.491 39.000 -0.816 0.000 1.084 299 F HN 0.402 nan 8.300 nan 0.000 0.578 300 E N 0.951 120.732 120.200 -0.699 0.000 2.047 300 E HA -0.034 4.316 4.350 -0.000 0.000 0.191 300 E C 1.612 178.056 176.600 -0.260 0.000 0.987 300 E CA 1.107 57.145 56.400 -0.603 0.000 0.799 300 E CB -0.051 29.358 29.700 -0.484 0.000 0.752 300 E HN 0.410 nan 8.360 nan 0.000 0.449 301 M N 0.252 119.773 119.600 -0.133 0.000 2.673 301 M HA 0.081 4.561 4.480 -0.000 0.000 0.334 301 M C 0.028 176.339 176.300 0.018 0.000 1.211 301 M CA -0.381 54.887 55.300 -0.053 0.000 0.962 301 M CB -0.467 32.108 32.600 -0.042 0.000 1.343 301 M HN -0.029 nan 8.290 nan 0.000 0.511 302 C N 3.329 122.677 119.300 0.080 0.000 2.616 302 C HA 0.048 4.508 4.460 -0.000 0.000 0.402 302 C C 2.092 177.153 174.990 0.119 0.000 1.436 302 C CA -0.271 58.863 59.018 0.192 0.000 1.521 302 C CB -1.144 26.831 27.740 0.391 0.000 2.413 302 C HN 0.712 nan 8.230 nan 0.000 0.617 303 L N 3.936 125.204 121.223 0.075 0.000 2.217 303 L HA 0.038 4.378 4.340 -0.000 0.000 0.211 303 L C 2.308 179.200 176.870 0.038 0.000 1.107 303 L CA 1.350 56.209 54.840 0.031 0.000 0.783 303 L CB -0.732 41.326 42.059 -0.002 0.000 0.919 303 L HN 0.619 nan 8.230 nan 0.000 0.442 304 K N -0.045 120.391 120.400 0.060 0.000 2.366 304 K HA 0.039 4.359 4.320 -0.000 0.000 0.198 304 K C 1.819 178.530 176.600 0.185 0.000 1.044 304 K CA 1.024 57.338 56.287 0.045 0.000 0.973 304 K CB -0.139 32.236 32.500 -0.207 0.000 0.767 304 K HN 0.450 nan 8.250 nan 0.000 0.475 305 C N 0.484 119.920 119.300 0.228 0.000 2.587 305 C HA 0.050 4.510 4.460 -0.000 0.000 0.287 305 C C 2.233 177.197 174.990 -0.044 0.000 1.374 305 C CA -0.384 58.744 59.018 0.184 0.000 1.770 305 C CB -0.600 27.319 27.740 0.298 0.000 2.137 305 C HN 0.468 nan 8.230 nan 0.000 0.550 306 I N 1.283 121.852 120.570 -0.002 0.000 3.010 306 I HA -0.037 4.133 4.170 -0.000 0.000 0.271 306 I C 1.761 177.836 176.117 -0.070 0.000 1.293 306 I CA 1.588 62.860 61.300 -0.047 0.000 1.452 306 I CB -1.035 36.949 38.000 -0.026 0.000 1.082 306 I HN 0.324 nan 8.210 nan 0.000 0.484 307 K N 1.535 121.897 120.400 -0.064 0.000 2.355 307 K HA 0.163 4.483 4.320 -0.000 0.000 0.198 307 K C -0.017 176.522 176.600 -0.103 0.000 1.039 307 K CA -0.214 56.038 56.287 -0.059 0.000 1.075 307 K CB 0.287 32.774 32.500 -0.022 0.000 0.870 307 K HN 0.122 nan 8.250 nan 0.000 0.540 308 K N 1.752 122.016 120.400 -0.227 0.000 5.095 308 K HA -0.240 4.080 4.320 -0.000 0.000 0.311 308 K C -0.403 176.154 176.600 -0.072 0.000 0.785 308 K CA 0.816 56.816 56.287 -0.477 0.000 0.935 308 K CB -0.607 31.495 32.500 -0.664 0.000 1.912 308 K HN 0.451 nan 8.250 nan 0.000 0.396 309 E N 0.614 120.897 120.200 0.138 0.000 2.306 309 E HA 0.014 4.364 4.350 -0.000 0.000 0.201 309 E C -0.039 176.721 176.600 0.267 0.000 0.874 309 E CA 0.154 56.654 56.400 0.167 0.000 0.972 309 E CB 0.383 30.141 29.700 0.096 0.000 0.957 309 E HN 0.286 nan 8.360 nan 0.000 0.492 310 Q N 0.625 120.648 119.800 0.371 0.000 2.363 310 Q HA 0.222 4.562 4.340 -0.000 0.000 0.265 310 Q C -2.228 173.892 176.000 0.200 0.000 1.032 310 Q CA -2.019 53.952 55.803 0.280 0.000 0.746 310 Q CB 1.586 30.440 28.738 0.194 0.000 1.237 310 Q HN -0.007 nan 8.270 nan 0.000 0.475 311 P HA -0.191 nan 4.420 nan 0.000 0.215 311 P C 1.291 178.460 177.300 -0.218 0.000 1.153 311 P CA 1.524 64.231 63.100 -0.655 0.000 0.853 311 P CB 0.273 31.837 31.700 -0.227 0.000 0.788 312 S N -2.383 113.397 115.700 0.132 0.000 2.528 312 S HA -0.226 4.244 4.470 -0.000 0.000 0.244 312 S C 1.753 176.703 174.600 0.583 0.000 0.982 312 S CA 1.410 59.842 58.200 0.386 0.000 0.953 312 S CB -1.142 62.183 63.200 0.208 0.000 0.754 312 S HN 0.303 nan 8.310 nan 0.000 0.529 313 H N 0.659 119.915 119.070 0.309 0.000 2.311 313 H HA 0.151 4.707 4.556 -0.000 0.000 0.289 313 H C 1.824 177.427 175.328 0.458 0.000 1.022 313 H CA 0.677 57.005 56.048 0.467 0.000 1.416 313 H CB -0.620 29.323 29.762 0.300 0.000 1.480 313 H HN 0.423 nan 8.280 nan 0.000 0.609 314 Y N 0.421 120.952 120.300 0.385 0.000 2.497 314 Y HA 0.138 4.688 4.550 -0.000 0.000 0.292 314 Y C 1.732 177.653 175.900 0.036 0.000 1.137 314 Y CA 0.726 58.959 58.100 0.220 0.000 1.285 314 Y CB -0.322 38.285 38.460 0.245 0.000 0.991 314 Y HN 0.047 nan 8.280 nan 0.000 0.556 315 K N -0.691 119.489 120.400 -0.367 0.000 2.418 315 K HA 0.009 4.329 4.320 -0.000 0.000 0.195 315 K C 0.047 176.223 176.600 -0.707 0.000 1.035 315 K CA 0.883 56.824 56.287 -0.576 0.000 1.003 315 K CB -0.021 31.899 32.500 -0.966 0.000 0.793 315 K HN 0.514 nan 8.250 nan 0.000 0.494 316 Y N -2.722 117.553 120.300 -0.042 0.000 2.476 316 Y HA 0.086 4.636 4.550 -0.000 0.000 0.261 316 Y C 1.762 177.331 175.900 -0.551 0.000 1.077 316 Y CA -0.464 57.573 58.100 -0.104 0.000 1.240 316 Y CB -0.250 38.266 38.460 0.093 0.000 1.317 316 Y HN 0.134 nan 8.280 nan 0.000 0.540 317 H N 1.490 120.085 119.070 -0.793 0.000 2.319 317 H HA -0.226 4.330 4.556 -0.000 0.000 0.297 317 H C 2.109 177.076 175.328 -0.602 0.000 1.097 317 H CA 1.957 57.328 56.048 -1.127 0.000 1.285 317 H CB 0.255 29.715 29.762 -0.502 0.000 1.368 317 H HN 0.502 nan 8.280 nan 0.000 0.495 318 E N 0.683 120.635 120.200 -0.414 0.000 2.033 318 E HA -0.262 4.088 4.350 -0.000 0.000 0.199 318 E C 2.440 178.722 176.600 -0.531 0.000 1.011 318 E CA 1.699 57.749 56.400 -0.582 0.000 0.815 318 E CB -0.110 29.439 29.700 -0.251 0.000 0.755 318 E HN 0.405 nan 8.360 nan 0.000 0.451 319 K N -0.467 119.717 120.400 -0.360 0.000 2.057 319 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 319 K C 1.664 177.997 176.600 -0.445 0.000 1.049 319 K CA 1.574 57.641 56.287 -0.368 0.000 0.931 319 K CB -0.120 32.175 32.500 -0.341 0.000 0.714 319 K HN 0.362 nan 8.250 nan 0.000 0.440 320 H N -1.105 117.754 119.070 -0.352 0.000 2.526 320 H HA -0.045 4.511 4.556 -0.000 0.000 0.274 320 H C 1.109 176.231 175.328 -0.344 0.000 0.999 320 H CA 0.163 56.014 56.048 -0.329 0.000 1.157 320 H CB 0.203 29.688 29.762 -0.461 0.000 1.407 320 H HN 0.313 nan 8.280 nan 0.000 0.568 321 Y N 2.333 122.406 120.300 -0.377 0.000 2.089 321 Y HA -0.212 4.338 4.550 -0.000 0.000 0.282 321 Y C 2.562 178.360 175.900 -0.169 0.000 1.139 321 Y CA 1.618 59.538 58.100 -0.302 0.000 1.123 321 Y CB -0.567 37.517 38.460 -0.627 0.000 0.980 321 Y HN 0.120 nan 8.280 nan 0.000 0.493 322 A N 0.904 123.423 122.820 -0.502 0.000 1.917 322 A HA -0.301 4.019 4.320 -0.000 0.000 0.219 322 A C 2.334 179.753 177.584 -0.275 0.000 1.182 322 A CA 2.089 53.845 52.037 -0.469 0.000 0.633 322 A CB -1.168 17.697 19.000 -0.224 0.000 0.819 322 A HN 0.709 nan 8.150 nan 0.000 0.448 323 N N 0.325 118.944 118.700 -0.135 0.000 2.062 323 N HA -0.125 4.615 4.740 -0.000 0.000 0.191 323 N C 1.968 177.523 175.510 0.076 0.000 1.042 323 N CA 1.772 54.842 53.050 0.034 0.000 0.845 323 N CB -0.388 38.206 38.487 0.179 0.000 1.024 323 N HN 0.347 nan 8.380 nan 0.000 0.424 324 A N 0.993 123.802 122.820 -0.020 0.000 1.978 324 A HA -0.037 4.283 4.320 -0.000 0.000 0.220 324 A C 2.365 179.957 177.584 0.013 0.000 1.170 324 A CA 1.959 53.989 52.037 -0.012 0.000 0.636 324 A CB -0.941 17.893 19.000 -0.276 0.000 0.810 324 A HN 0.494 nan 8.150 nan 0.000 0.448 325 A N -0.501 122.227 122.820 -0.155 0.000 2.076 325 A HA -0.077 4.242 4.320 -0.000 0.000 0.220 325 A C 1.891 179.436 177.584 -0.065 0.000 1.160 325 A CA 1.747 53.674 52.037 -0.183 0.000 0.653 325 A CB -0.364 18.398 19.000 -0.397 0.000 0.801 325 A HN 0.464 nan 8.150 nan 0.000 0.455 326 I N -2.771 117.799 120.570 -0.000 0.000 2.729 326 I HA 0.036 4.205 4.170 -0.000 0.000 0.256 326 I C 2.111 178.271 176.117 0.072 0.000 1.115 326 I CA 0.432 61.751 61.300 0.032 0.000 1.446 326 I CB -1.528 36.503 38.000 0.051 0.000 1.176 326 I HN 0.398 nan 8.210 nan 0.000 0.446 327 F N 2.912 122.868 119.950 0.011 0.000 2.184 327 F HA -0.261 4.266 4.527 -0.000 0.000 0.301 327 F C 2.333 178.125 175.800 -0.013 0.000 1.076 327 F CA 1.671 59.685 58.000 0.023 0.000 1.295 327 F CB -0.060 39.030 39.000 0.149 0.000 1.026 327 F HN 0.050 nan 8.300 nan 0.000 0.494 328 A N -1.110 121.727 122.820 0.028 0.000 2.119 328 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 328 A C 1.687 179.199 177.584 -0.120 0.000 1.153 328 A CA 1.580 53.577 52.037 -0.067 0.000 0.692 328 A CB -0.474 18.503 19.000 -0.038 0.000 0.799 328 A HN 0.431 nan 8.150 nan 0.000 0.458 329 D N -0.853 119.485 120.400 -0.102 0.000 2.395 329 D HA 0.143 4.783 4.640 -0.000 0.000 0.213 329 D C 0.493 176.730 176.300 -0.104 0.000 1.110 329 D CA 0.165 54.114 54.000 -0.084 0.000 0.835 329 D CB 0.409 41.184 40.800 -0.042 0.000 0.965 329 D HN 0.305 nan 8.370 nan 0.000 0.505 330 S N 0.134 115.728 115.700 -0.177 0.000 2.624 330 S HA 0.165 4.635 4.470 -0.000 0.000 0.263 330 S C 0.974 175.463 174.600 -0.184 0.000 1.287 330 S CA -0.120 57.974 58.200 -0.177 0.000 0.990 330 S CB 0.955 63.996 63.200 -0.265 0.000 0.950 330 S HN -0.045 nan 8.310 nan 0.000 0.561 331 K N 1.216 121.538 120.400 -0.130 0.000 2.414 331 K HA 0.265 4.585 4.320 -0.000 0.000 0.204 331 K C -0.167 176.366 176.600 -0.111 0.000 1.026 331 K CA 0.003 56.228 56.287 -0.103 0.000 1.108 331 K CB 0.101 32.572 32.500 -0.048 0.000 0.855 331 K HN 0.500 nan 8.250 nan 0.000 0.517 332 N N 0.952 119.547 118.700 -0.176 0.000 2.466 332 N HA 0.041 4.781 4.740 -0.000 0.000 0.272 332 N C 0.486 175.807 175.510 -0.314 0.000 1.455 332 N CA -0.077 52.865 53.050 -0.181 0.000 0.875 332 N CB 0.765 39.192 38.487 -0.101 0.000 1.372 332 N HN 0.091 nan 8.380 nan 0.000 0.492 333 Q N 0.649 120.203 119.800 -0.409 0.000 2.045 333 Q HA -0.263 4.077 4.340 -0.000 0.000 0.206 333 Q C 1.766 177.686 176.000 -0.134 0.000 0.991 333 Q CA 1.521 57.004 55.803 -0.535 0.000 0.851 333 Q CB -0.108 28.253 28.738 -0.628 0.000 0.911 333 Q HN 0.158 nan 8.270 nan 0.000 0.418 334 K N 0.805 121.139 120.400 -0.110 0.000 2.015 334 K HA -0.180 4.140 4.320 -0.000 0.000 0.216 334 K C 2.064 178.631 176.600 -0.055 0.000 1.052 334 K CA 2.395 58.654 56.287 -0.045 0.000 0.937 334 K CB -0.818 31.658 32.500 -0.040 0.000 0.719 334 K HN 0.219 nan 8.250 nan 0.000 0.446 335 T N 1.442 115.943 114.554 -0.089 0.000 2.595 335 T HA -0.125 4.225 4.350 -0.000 0.000 0.264 335 T C 1.916 176.511 174.700 -0.174 0.000 1.058 335 T CA 1.977 64.033 62.100 -0.072 0.000 1.166 335 T CB -0.445 68.414 68.868 -0.016 0.000 0.863 335 T HN 0.237 nan 8.240 nan 0.000 0.415 336 I N 0.925 121.192 120.570 -0.504 0.000 2.229 336 I HA -0.293 3.877 4.170 -0.000 0.000 0.250 336 I C 2.687 178.648 176.117 -0.260 0.000 1.096 336 I CA 1.012 61.846 61.300 -0.777 0.000 1.358 336 I CB -0.737 36.682 38.000 -0.967 0.000 1.047 336 I HN 0.370 nan 8.210 nan 0.000 0.422 337 C N -0.158 119.069 119.300 -0.120 0.000 2.457 337 C HA -0.107 4.353 4.460 -0.000 0.000 0.278 337 C C 2.841 177.801 174.990 -0.051 0.000 1.309 337 C CA 0.382 59.352 59.018 -0.080 0.000 1.735 337 C CB -0.833 26.896 27.740 -0.019 0.000 1.992 337 C HN 0.515 nan 8.230 nan 0.000 0.493 338 Q N 0.648 120.435 119.800 -0.022 0.000 1.998 338 Q HA -0.288 4.052 4.340 -0.000 0.000 0.209 338 Q C 2.156 178.173 176.000 0.028 0.000 1.002 338 Q CA 1.884 57.693 55.803 0.011 0.000 0.858 338 Q CB -0.844 27.915 28.738 0.034 0.000 0.932 338 Q HN 0.741 nan 8.270 nan 0.000 0.416 339 Q N -0.377 119.468 119.800 0.074 0.000 2.118 339 Q HA -0.253 4.087 4.340 -0.000 0.000 0.211 339 Q C 1.922 177.955 176.000 0.055 0.000 0.998 339 Q CA 2.164 58.031 55.803 0.106 0.000 0.872 339 Q CB -0.214 28.661 28.738 0.228 0.000 0.925 339 Q HN 0.431 nan 8.270 nan 0.000 0.414 340 A N -0.442 122.390 122.820 0.020 0.000 1.892 340 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 340 A C 2.200 179.760 177.584 -0.039 0.000 1.188 340 A CA 1.901 53.921 52.037 -0.028 0.000 0.631 340 A CB -0.874 18.070 19.000 -0.093 0.000 0.822 340 A HN 0.332 nan 8.150 nan 0.000 0.447 341 V N 0.553 120.444 119.914 -0.038 0.000 2.358 341 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 341 V C 2.158 178.241 176.094 -0.018 0.000 1.047 341 V CA 2.118 64.395 62.300 -0.038 0.000 1.035 341 V CB -0.883 30.922 31.823 -0.031 0.000 0.658 341 V HN 0.498 nan 8.190 nan 0.000 0.452 342 D N 0.268 120.669 120.400 0.002 0.000 2.116 342 D HA -0.162 4.478 4.640 -0.000 0.000 0.193 342 D C 2.271 178.575 176.300 0.006 0.000 0.998 342 D CA 2.064 56.071 54.000 0.012 0.000 0.836 342 D CB -0.399 40.419 40.800 0.030 0.000 0.951 342 D HN 0.418 nan 8.370 nan 0.000 0.449 343 T N 0.909 115.466 114.554 0.005 0.000 2.652 343 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 343 T C 2.309 177.001 174.700 -0.013 0.000 1.039 343 T CA 1.079 63.180 62.100 0.001 0.000 1.153 343 T CB -0.454 68.415 68.868 0.002 0.000 0.863 343 T HN -0.018 nan 8.240 nan 0.000 0.428 344 V N 1.459 121.356 119.914 -0.028 0.000 2.392 344 V HA -0.145 3.975 4.120 -0.000 0.000 0.249 344 V C 2.472 178.550 176.094 -0.027 0.000 1.059 344 V CA 1.500 63.776 62.300 -0.040 0.000 1.051 344 V CB -0.734 31.051 31.823 -0.064 0.000 0.658 344 V HN 0.421 nan 8.190 nan 0.000 0.455 345 L N -0.145 121.067 121.223 -0.019 0.000 2.044 345 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 345 L C 2.773 179.640 176.870 -0.006 0.000 1.075 345 L CA 1.406 56.239 54.840 -0.011 0.000 0.747 345 L CB -0.798 41.258 42.059 -0.004 0.000 0.903 345 L HN 0.345 nan 8.230 nan 0.000 0.435 346 A N 0.175 122.993 122.820 -0.003 0.000 1.917 346 A HA -0.300 4.020 4.320 -0.000 0.000 0.219 346 A C 2.285 179.867 177.584 -0.003 0.000 1.182 346 A CA 2.264 54.301 52.037 0.000 0.000 0.633 346 A CB -0.441 18.561 19.000 0.004 0.000 0.819 346 A HN 0.228 nan 8.150 nan 0.000 0.448 347 K N 0.095 120.491 120.400 -0.006 0.000 2.025 347 K HA -0.072 4.248 4.320 -0.000 0.000 0.207 347 K C 1.947 178.542 176.600 -0.008 0.000 1.049 347 K CA 1.856 58.139 56.287 -0.008 0.000 0.933 347 K CB -0.249 32.244 32.500 -0.012 0.000 0.714 347 K HN 0.478 nan 8.250 nan 0.000 0.438 348 K N -0.183 120.211 120.400 -0.011 0.000 2.152 348 K HA -0.209 4.110 4.320 -0.000 0.000 0.206 348 K C 2.217 178.814 176.600 -0.005 0.000 1.048 348 K CA 1.488 57.770 56.287 -0.009 0.000 0.933 348 K CB -0.133 32.361 32.500 -0.011 0.000 0.721 348 K HN 0.005 nan 8.250 nan 0.000 0.447 349 R N 1.189 121.687 120.500 -0.004 0.000 2.060 349 R HA -0.073 4.267 4.340 -0.000 0.000 0.225 349 R C 1.964 178.261 176.300 -0.004 0.000 1.155 349 R CA 1.418 57.516 56.100 -0.003 0.000 0.930 349 R CB -0.897 29.402 30.300 -0.001 0.000 0.829 349 R HN -0.088 nan 8.270 nan 0.000 0.433 350 V N 1.569 121.481 119.914 -0.003 0.000 2.511 350 V HA -0.301 3.819 4.120 -0.000 0.000 0.257 350 V C 1.407 177.499 176.094 -0.003 0.000 1.088 350 V CA 2.424 64.723 62.300 -0.003 0.000 1.098 350 V CB -0.742 31.080 31.823 -0.002 0.000 0.674 350 V HN 0.425 nan 8.190 nan 0.000 0.470 351 D N -0.178 120.220 120.400 -0.003 0.000 2.213 351 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 351 D C 2.222 178.523 176.300 0.001 0.000 0.961 351 D CA 1.180 55.179 54.000 -0.002 0.000 0.853 351 D CB -0.177 40.621 40.800 -0.002 0.000 0.967 351 D HN 0.592 nan 8.370 nan 0.000 0.496 352 S N -0.371 115.329 115.700 0.000 0.000 2.603 352 S HA 0.011 4.481 4.470 -0.000 0.000 0.229 352 S C 1.565 176.159 174.600 -0.010 0.000 0.972 352 S CA 0.418 58.618 58.200 -0.000 0.000 0.935 352 S CB -0.240 62.957 63.200 -0.006 0.000 0.769 352 S HN 0.233 nan 8.310 nan 0.000 0.536 353 L N -0.609 120.609 121.223 -0.008 0.000 2.467 353 L HA 0.240 4.580 4.340 -0.000 0.000 0.213 353 L C 2.737 179.602 176.870 -0.009 0.000 1.053 353 L CA 0.294 55.127 54.840 -0.011 0.000 0.847 353 L CB -0.307 41.746 42.059 -0.010 0.000 1.075 353 L HN 0.260 nan 8.230 nan 0.000 0.479 354 Q N 0.192 119.989 119.800 -0.006 0.000 2.226 354 Q HA 0.197 4.537 4.340 -0.000 0.000 0.199 354 Q C 0.498 176.496 176.000 -0.003 0.000 0.945 354 Q CA 0.297 56.097 55.803 -0.004 0.000 0.861 354 Q CB 0.411 29.147 28.738 -0.003 0.000 0.953 354 Q HN 0.329 nan 8.270 nan 0.000 0.490 355 L N 1.719 122.941 121.223 -0.001 0.000 2.436 355 L HA 0.196 4.536 4.340 -0.000 0.000 0.265 355 L C 0.786 177.658 176.870 0.003 0.000 1.168 355 L CA -0.497 54.343 54.840 0.000 0.000 0.815 355 L CB 0.323 42.382 42.059 -0.000 0.000 1.109 355 L HN 0.108 nan 8.230 nan 0.000 0.462 356 T N -1.234 113.323 114.554 0.004 0.000 2.874 356 T HA 0.233 4.583 4.350 -0.000 0.000 0.281 356 T C 1.312 176.026 174.700 0.023 0.000 0.994 356 T CA -0.606 61.498 62.100 0.008 0.000 1.015 356 T CB 1.226 70.098 68.868 0.007 0.000 1.028 356 T HN 0.542 nan 8.240 nan 0.000 0.523 357 R N 0.623 121.143 120.500 0.033 0.000 2.115 357 R HA -0.160 4.180 4.340 -0.000 0.000 0.239 357 R C 2.299 178.647 176.300 0.080 0.000 1.133 357 R CA 2.261 58.419 56.100 0.096 0.000 0.935 357 R CB -0.819 29.507 30.300 0.043 0.000 0.853 357 R HN 0.913 nan 8.270 nan 0.000 0.433 358 E N 0.921 121.127 120.200 0.010 0.000 2.160 358 E HA -0.203 4.146 4.350 -0.000 0.000 0.195 358 E C 1.551 178.097 176.600 -0.090 0.000 0.991 358 E CA 1.059 57.422 56.400 -0.061 0.000 0.810 358 E CB 0.115 29.788 29.700 -0.044 0.000 0.742 358 E HN 0.436 nan 8.360 nan 0.000 0.466 359 Q N -0.845 118.927 119.800 -0.046 0.000 2.482 359 Q HA -0.019 4.321 4.340 -0.000 0.000 0.209 359 Q C 1.658 177.615 176.000 -0.072 0.000 0.961 359 Q CA 0.465 56.239 55.803 -0.050 0.000 0.945 359 Q CB 0.215 28.941 28.738 -0.019 0.000 1.012 359 Q HN 0.427 nan 8.270 nan 0.000 0.515 360 M N -0.719 118.827 119.600 -0.089 0.000 2.657 360 M HA 0.023 4.503 4.480 -0.000 0.000 0.262 360 M C 1.816 177.925 176.300 -0.319 0.000 1.213 360 M CA 0.595 55.821 55.300 -0.125 0.000 1.182 360 M CB 0.207 32.813 32.600 0.010 0.000 1.303 360 M HN 0.158 nan 8.290 nan 0.000 0.501 361 L N -0.134 120.806 121.223 -0.471 0.000 2.056 361 L HA -0.153 4.187 4.340 -0.000 0.000 0.207 361 L C 2.376 178.788 176.870 -0.764 0.000 1.078 361 L CA 1.290 55.662 54.840 -0.780 0.000 0.749 361 L CB -0.770 40.768 42.059 -0.868 0.000 0.901 361 L HN 0.314 nan 8.230 nan 0.000 0.433 362 T N -0.837 113.438 114.554 -0.465 0.000 2.867 362 T HA -0.156 4.194 4.350 -0.000 0.000 0.268 362 T C 1.619 176.254 174.700 -0.107 0.000 1.057 362 T CA 1.411 63.362 62.100 -0.248 0.000 1.136 362 T CB -0.222 68.579 68.868 -0.111 0.000 0.874 362 T HN 0.266 nan 8.240 nan 0.000 0.466 363 N N 0.383 119.010 118.700 -0.122 0.000 2.216 363 N HA -0.027 4.713 4.740 -0.000 0.000 0.183 363 N C 1.919 177.409 175.510 -0.034 0.000 1.017 363 N CA 0.652 53.668 53.050 -0.057 0.000 0.861 363 N CB -0.037 38.414 38.487 -0.061 0.000 0.986 363 N HN 0.130 nan 8.380 nan 0.000 0.428 364 R N 0.042 120.493 120.500 -0.082 0.000 2.062 364 R HA 0.020 4.360 4.340 -0.000 0.000 0.231 364 R C 1.497 177.908 176.300 0.184 0.000 1.136 364 R CA 1.392 57.492 56.100 -0.000 0.000 0.948 364 R CB -0.975 29.276 30.300 -0.082 0.000 0.845 364 R HN 0.088 nan 8.270 nan 0.000 0.430 365 F N 1.382 121.285 119.950 -0.078 0.000 2.192 365 F HA -0.133 4.393 4.527 -0.000 0.000 0.301 365 F C 1.601 177.374 175.800 -0.045 0.000 1.079 365 F CA 1.034 59.004 58.000 -0.050 0.000 1.303 365 F CB -0.967 38.031 39.000 -0.003 0.000 1.024 365 F HN 0.151 nan 8.300 nan 0.000 0.494 366 N N 0.286 119.088 118.700 0.169 0.000 2.567 366 N HA -0.091 4.648 4.740 -0.000 0.000 0.195 366 N C 0.797 176.340 175.510 0.056 0.000 1.242 366 N CA 0.542 53.648 53.050 0.094 0.000 0.884 366 N CB -0.135 38.397 38.487 0.075 0.000 1.007 366 N HN 0.415 nan 8.380 nan 0.000 0.450 367 D N -0.968 119.458 120.400 0.043 0.000 2.461 367 D HA 0.136 4.775 4.640 -0.000 0.000 0.266 367 D C 1.930 178.215 176.300 -0.025 0.000 1.085 367 D CA -0.052 53.955 54.000 0.012 0.000 0.887 367 D CB 0.693 41.498 40.800 0.009 0.000 1.309 367 D HN 0.140 nan 8.370 nan 0.000 0.498 368 L N 0.889 122.087 121.223 -0.043 0.000 2.044 368 L HA 0.015 4.354 4.340 -0.000 0.000 0.205 368 L C 2.531 179.286 176.870 -0.192 0.000 1.075 368 L CA 0.767 55.532 54.840 -0.125 0.000 0.747 368 L CB -0.378 41.581 42.059 -0.167 0.000 0.903 368 L HN -0.057 nan 8.230 nan 0.000 0.435 369 L N -0.427 120.680 121.223 -0.194 0.000 2.201 369 L HA -0.198 4.141 4.340 -0.000 0.000 0.212 369 L C 2.159 178.990 176.870 -0.065 0.000 1.105 369 L CA 0.924 55.603 54.840 -0.268 0.000 0.775 369 L CB -0.529 41.388 42.059 -0.237 0.000 0.913 369 L HN 0.334 nan 8.230 nan 0.000 0.440 370 D N -0.121 120.269 120.400 -0.017 0.000 2.269 370 D HA -0.149 4.491 4.640 -0.000 0.000 0.208 370 D C 2.233 178.534 176.300 0.002 0.000 0.963 370 D CA 0.744 54.764 54.000 0.033 0.000 0.864 370 D CB 0.306 41.126 40.800 0.034 0.000 0.936 370 D HN 0.250 nan 8.370 nan 0.000 0.505 371 R N -0.272 120.188 120.500 -0.068 0.000 2.128 371 R HA 0.094 4.434 4.340 -0.000 0.000 0.211 371 R C 2.344 178.530 176.300 -0.190 0.000 1.067 371 R CA 0.063 56.099 56.100 -0.106 0.000 1.010 371 R CB 0.101 30.323 30.300 -0.130 0.000 0.922 371 R HN 0.086 nan 8.270 nan 0.000 0.457 372 M N 0.820 120.266 119.600 -0.257 0.000 2.213 372 M HA -0.148 4.332 4.480 -0.000 0.000 0.263 372 M C 0.954 177.264 176.300 0.017 0.000 1.062 372 M CA 1.353 56.425 55.300 -0.380 0.000 1.105 372 M CB -0.129 32.186 32.600 -0.474 0.000 1.385 372 M HN -0.036 nan 8.290 nan 0.000 0.417 373 D N 0.283 120.800 120.400 0.195 0.000 2.351 373 D HA -0.085 4.555 4.640 -0.000 0.000 0.216 373 D C 1.600 177.974 176.300 0.124 0.000 0.968 373 D CA 0.957 55.124 54.000 0.278 0.000 0.899 373 D CB 0.128 41.060 40.800 0.221 0.000 0.907 373 D HN 0.321 nan 8.370 nan 0.000 0.514 374 I N -0.698 119.882 120.570 0.016 0.000 3.196 374 I HA 0.003 4.173 4.170 -0.000 0.000 0.248 374 I C 2.323 178.402 176.117 -0.064 0.000 1.105 374 I CA 0.325 61.629 61.300 0.007 0.000 1.482 374 I CB -1.144 36.862 38.000 0.011 0.000 1.400 374 I HN -0.036 nan 8.210 nan 0.000 0.464 375 M N 1.005 120.445 119.600 -0.268 0.000 2.128 375 M HA -0.230 4.250 4.480 -0.000 0.000 0.253 375 M C 0.255 176.422 176.300 -0.222 0.000 1.079 375 M CA 2.161 57.203 55.300 -0.430 0.000 1.082 375 M CB -0.609 31.356 32.600 -1.059 0.000 1.335 375 M HN 0.044 nan 8.290 nan 0.000 0.401 376 F N 0.584 120.569 119.950 0.058 0.000 2.461 376 F HA 0.616 5.143 4.527 -0.000 0.000 0.321 376 F C 0.660 176.505 175.800 0.074 0.000 1.203 376 F CA -1.054 56.999 58.000 0.089 0.000 1.238 376 F CB -0.433 38.660 39.000 0.155 0.000 1.528 376 F HN -0.064 nan 8.300 nan 0.000 0.554 377 G N -0.339 108.573 108.800 0.186 0.000 2.788 377 G HA2 0.373 4.333 3.960 -0.000 0.000 0.293 377 G HA3 0.373 4.333 3.960 -0.000 0.000 0.293 377 G C 0.106 175.056 174.900 0.084 0.000 1.392 377 G CA -0.529 44.638 45.100 0.113 0.000 0.810 377 G HN 0.096 nan 8.290 nan 0.000 0.508 378 S N -1.367 114.366 115.700 0.054 0.000 2.727 378 S HA 0.110 4.580 4.470 -0.000 0.000 0.226 378 S C 1.073 175.691 174.600 0.030 0.000 0.963 378 S CA 1.394 59.615 58.200 0.035 0.000 0.950 378 S CB 0.038 63.248 63.200 0.017 0.000 0.779 378 S HN 0.457 nan 8.310 nan 0.000 0.532 379 T N -0.015 114.568 114.554 0.048 0.000 3.010 379 T HA 0.345 4.695 4.350 -0.000 0.000 0.253 379 T C 1.240 175.980 174.700 0.066 0.000 0.939 379 T CA 0.144 62.270 62.100 0.043 0.000 0.910 379 T CB 0.093 68.996 68.868 0.058 0.000 1.226 379 T HN 0.533 nan 8.240 nan 0.000 0.508 380 G N 1.172 110.018 108.800 0.076 0.000 2.593 380 G HA2 0.313 4.273 3.960 -0.000 0.000 0.279 380 G HA3 0.313 4.273 3.960 -0.000 0.000 0.279 380 G C 0.187 175.143 174.900 0.094 0.000 1.329 380 G CA 0.084 45.228 45.100 0.073 0.000 1.036 380 G HN 0.322 nan 8.290 nan 0.000 0.555 381 S N -0.965 114.805 115.700 0.116 0.000 3.067 381 S HA 0.509 4.979 4.470 -0.000 0.000 0.253 381 S C 0.219 174.942 174.600 0.207 0.000 0.942 381 S CA 0.202 58.484 58.200 0.137 0.000 1.197 381 S CB 0.651 63.918 63.200 0.112 0.000 1.143 381 S HN 1.034 nan 8.310 nan 0.000 0.638 382 A N 1.433 124.418 122.820 0.275 0.000 2.337 382 A HA 0.679 4.999 4.320 -0.000 0.000 0.329 382 A C -0.947 176.954 177.584 0.528 0.000 1.146 382 A CA -0.411 51.911 52.037 0.476 0.000 0.800 382 A CB 0.746 20.087 19.000 0.568 0.000 1.220 382 A HN 0.111 nan 8.150 nan 0.000 0.472 383 D N 2.379 123.100 120.400 0.534 0.000 2.380 383 D HA 0.141 4.781 4.640 -0.000 0.000 0.230 383 D C 1.053 177.634 176.300 0.468 0.000 1.154 383 D CA -0.338 53.896 54.000 0.390 0.000 0.859 383 D CB 0.626 41.582 40.800 0.260 0.000 1.045 383 D HN 0.380 nan 8.370 nan 0.000 0.495 384 I N 4.015 124.712 120.570 0.212 0.000 2.300 384 I HA -0.246 3.924 4.170 -0.000 0.000 0.252 384 I C 1.883 178.193 176.117 0.321 0.000 1.119 384 I CA 1.682 62.917 61.300 -0.109 0.000 1.384 384 I CB -0.020 37.830 38.000 -0.250 0.000 1.062 384 I HN 0.566 nan 8.210 nan 0.000 0.426 385 E N 0.158 120.601 120.200 0.406 0.000 2.110 385 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 385 E C 2.053 178.876 176.600 0.372 0.000 0.988 385 E CA 1.432 58.138 56.400 0.509 0.000 0.804 385 E CB -0.133 29.709 29.700 0.238 0.000 0.745 385 E HN 0.654 nan 8.360 nan 0.000 0.458 386 E N -0.377 120.039 120.200 0.359 0.000 2.051 386 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 386 E C 1.785 178.538 176.600 0.254 0.000 0.991 386 E CA 1.425 58.076 56.400 0.417 0.000 0.799 386 E CB -0.195 29.753 29.700 0.414 0.000 0.748 386 E HN 0.403 nan 8.360 nan 0.000 0.449 387 W N 0.470 121.872 121.300 0.171 0.000 2.354 387 W HA -0.159 4.501 4.660 -0.000 0.000 0.315 387 W C 2.340 178.854 176.519 -0.009 0.000 1.206 387 W CA 0.602 58.001 57.345 0.090 0.000 1.290 387 W CB -0.520 29.021 29.460 0.136 0.000 1.152 387 W HN 0.071 nan 8.180 nan 0.000 0.489 388 M N 0.169 119.815 119.600 0.077 0.000 2.255 388 M HA -0.212 4.268 4.480 -0.000 0.000 0.259 388 M C 2.020 178.302 176.300 -0.030 0.000 1.071 388 M CA 1.919 57.096 55.300 -0.205 0.000 1.074 388 M CB -1.875 30.242 32.600 -0.805 0.000 1.384 388 M HN 0.155 nan 8.290 nan 0.000 0.415 389 A N -0.314 122.547 122.820 0.068 0.000 1.897 389 A HA 0.056 4.376 4.320 -0.000 0.000 0.215 389 A C 2.420 180.062 177.584 0.097 0.000 1.181 389 A CA 1.727 53.827 52.037 0.104 0.000 0.620 389 A CB -1.346 17.795 19.000 0.235 0.000 0.821 389 A HN 0.486 nan 8.150 nan 0.000 0.443 390 G N -0.260 108.560 108.800 0.034 0.000 2.469 390 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.219 390 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.219 390 G C 1.517 176.527 174.900 0.184 0.000 1.150 390 G CA 1.377 46.491 45.100 0.024 0.000 0.763 390 G HN 0.315 nan 8.290 nan 0.000 0.561 391 V N 1.610 121.629 119.914 0.176 0.000 2.287 391 V HA -0.178 3.942 4.120 -0.000 0.000 0.248 391 V C 3.347 179.620 176.094 0.297 0.000 1.053 391 V CA 2.120 64.561 62.300 0.235 0.000 1.027 391 V CB -1.013 30.917 31.823 0.178 0.000 0.646 391 V HN 0.506 nan 8.190 nan 0.000 0.447 392 A N -0.863 122.087 122.820 0.216 0.000 1.865 392 A HA -0.316 4.004 4.320 -0.000 0.000 0.217 392 A C 1.956 179.633 177.584 0.156 0.000 1.191 392 A CA 2.279 54.371 52.037 0.091 0.000 0.623 392 A CB -1.053 17.856 19.000 -0.151 0.000 0.826 392 A HN 0.719 nan 8.150 nan 0.000 0.444 393 W N 0.570 121.891 121.300 0.034 0.000 2.332 393 W HA -0.214 4.446 4.660 -0.000 0.000 0.321 393 W C 1.952 178.506 176.519 0.060 0.000 1.219 393 W CA 2.175 59.538 57.345 0.029 0.000 1.277 393 W CB -0.534 28.907 29.460 -0.033 0.000 1.161 393 W HN 0.276 nan 8.180 nan 0.000 0.476 394 L N -0.798 120.558 121.223 0.223 0.000 2.013 394 L HA -0.317 4.023 4.340 -0.000 0.000 0.212 394 L C 2.534 179.374 176.870 -0.051 0.000 1.073 394 L CA 1.720 56.605 54.840 0.074 0.000 0.753 394 L CB -1.284 40.904 42.059 0.216 0.000 0.890 394 L HN 0.109 nan 8.230 nan 0.000 0.432 395 H N -1.113 117.962 119.070 0.008 0.000 2.573 395 H HA -0.048 4.508 4.556 -0.000 0.000 0.279 395 H C 1.033 176.329 175.328 -0.053 0.000 1.066 395 H CA 0.594 56.648 56.048 0.010 0.000 1.179 395 H CB 0.159 30.026 29.762 0.175 0.000 1.303 395 H HN 0.418 nan 8.280 nan 0.000 0.626 396 C N -0.786 118.445 119.300 -0.115 0.000 3.724 396 C HA 0.053 4.513 4.460 -0.000 0.000 0.327 396 C C 2.244 177.086 174.990 -0.248 0.000 1.490 396 C CA -0.468 58.472 59.018 -0.129 0.000 1.825 396 C CB -0.397 27.268 27.740 -0.124 0.000 2.613 396 C HN 0.401 nan 8.230 nan 0.000 0.692 397 L N 0.370 121.364 121.223 -0.382 0.000 2.072 397 L HA 0.306 4.645 4.340 -0.000 0.000 0.205 397 L C 0.136 176.837 176.870 -0.281 0.000 1.079 397 L CA 2.274 56.881 54.840 -0.389 0.000 0.752 397 L CB -0.102 41.731 42.059 -0.377 0.000 0.906 397 L HN 0.138 nan 8.230 nan 0.000 0.436 398 L N -0.642 120.421 121.223 -0.266 0.000 2.445 398 L HA 0.522 4.862 4.340 -0.000 0.000 0.262 398 L C -2.376 174.356 176.870 -0.231 0.000 0.974 398 L CA -1.692 52.982 54.840 -0.277 0.000 0.822 398 L CB 1.498 43.370 42.059 -0.312 0.000 1.339 398 L HN -0.176 nan 8.230 nan 0.000 0.409 399 P HA 0.094 nan 4.420 nan 0.000 0.262 399 P C -0.653 176.558 177.300 -0.148 0.000 1.182 399 P CA 0.098 63.119 63.100 -0.132 0.000 0.761 399 P CB 0.205 31.846 31.700 -0.099 0.000 0.795 400 K N 1.152 121.464 120.400 -0.148 0.000 3.077 400 K HA -0.264 4.056 4.320 -0.000 0.000 0.264 400 K C 0.897 177.354 176.600 -0.238 0.000 1.008 400 K CA 0.166 56.364 56.287 -0.149 0.000 0.740 400 K CB -1.516 30.956 32.500 -0.046 0.000 1.273 400 K HN 0.364 nan 8.250 nan 0.000 0.477 401 M N 2.206 121.534 119.600 -0.453 0.000 2.108 401 M HA -0.237 4.243 4.480 -0.000 0.000 0.257 401 M C 1.888 178.053 176.300 -0.225 0.000 1.071 401 M CA 2.612 57.691 55.300 -0.367 0.000 1.093 401 M CB -0.255 32.045 32.600 -0.500 0.000 1.345 401 M HN 0.430 nan 8.290 nan 0.000 0.403 402 D N -1.568 118.644 120.400 -0.312 0.000 2.178 402 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 402 D C 1.551 177.880 176.300 0.047 0.000 0.980 402 D CA 1.814 55.761 54.000 -0.088 0.000 0.842 402 D CB -0.571 40.121 40.800 -0.180 0.000 0.948 402 D HN 0.462 nan 8.370 nan 0.000 0.472 403 S N 0.211 115.928 115.700 0.027 0.000 2.357 403 S HA -0.058 4.412 4.470 -0.000 0.000 0.221 403 S C 2.402 177.134 174.600 0.220 0.000 1.031 403 S CA 0.859 59.144 58.200 0.140 0.000 0.982 403 S CB -0.293 62.961 63.200 0.090 0.000 0.853 403 S HN 0.192 nan 8.310 nan 0.000 0.458 404 V N 1.919 121.925 119.914 0.153 0.000 2.252 404 V HA -0.182 3.938 4.120 -0.000 0.000 0.249 404 V C 2.341 178.651 176.094 0.359 0.000 1.056 404 V CA 1.666 64.121 62.300 0.258 0.000 1.022 404 V CB -0.964 30.953 31.823 0.156 0.000 0.641 404 V HN 0.339 nan 8.190 nan 0.000 0.445 405 V N -0.988 119.073 119.914 0.245 0.000 2.490 405 V HA -0.286 3.833 4.120 -0.000 0.000 0.250 405 V C 2.190 178.442 176.094 0.264 0.000 1.061 405 V CA 2.357 64.802 62.300 0.242 0.000 1.064 405 V CB -0.834 31.093 31.823 0.172 0.000 0.670 405 V HN 0.676 nan 8.190 nan 0.000 0.461 406 Y N 1.480 121.852 120.300 0.120 0.000 2.163 406 Y HA -0.191 4.359 4.550 -0.000 0.000 0.288 406 Y C 2.394 178.326 175.900 0.054 0.000 1.136 406 Y CA 1.785 59.920 58.100 0.058 0.000 1.147 406 Y CB -0.448 38.030 38.460 0.030 0.000 0.987 406 Y HN 0.335 nan 8.280 nan 0.000 0.509 407 D N -0.153 120.277 120.400 0.050 0.000 2.104 407 D HA -0.246 4.394 4.640 -0.000 0.000 0.194 407 D C 2.110 178.354 176.300 -0.093 0.000 0.994 407 D CA 1.678 55.682 54.000 0.008 0.000 0.830 407 D CB -0.914 40.090 40.800 0.340 0.000 0.959 407 D HN 0.420 nan 8.370 nan 0.000 0.452 408 F N 1.771 121.559 119.950 -0.270 0.000 2.120 408 F HA -0.207 4.320 4.527 -0.000 0.000 0.300 408 F C 2.194 177.664 175.800 -0.549 0.000 1.095 408 F CA 1.189 58.647 58.000 -0.902 0.000 1.249 408 F CB -0.372 38.160 39.000 -0.781 0.000 0.995 408 F HN -0.111 nan 8.300 nan 0.000 0.480 409 L N -0.063 120.939 121.223 -0.368 0.000 2.046 409 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 409 L C 2.422 178.974 176.870 -0.529 0.000 1.077 409 L CA 1.291 55.889 54.840 -0.403 0.000 0.747 409 L CB -0.784 41.144 42.059 -0.218 0.000 0.896 409 L HN -0.042 nan 8.230 nan 0.000 0.432 410 K N -0.641 119.385 120.400 -0.623 0.000 2.442 410 K HA -0.113 4.207 4.320 -0.000 0.000 0.198 410 K C 1.928 178.131 176.600 -0.662 0.000 1.042 410 K CA 0.797 56.629 56.287 -0.759 0.000 0.958 410 K CB -0.532 31.488 32.500 -0.800 0.000 0.766 410 K HN 0.380 nan 8.250 nan 0.000 0.474 411 C N 0.201 119.176 119.300 -0.541 0.000 2.674 411 C HA 0.159 4.619 4.460 -0.000 0.000 0.276 411 C C 1.938 176.631 174.990 -0.495 0.000 1.300 411 C CA -0.118 58.656 59.018 -0.406 0.000 1.732 411 C CB -0.229 27.268 27.740 -0.406 0.000 2.076 411 C HN 0.280 nan 8.230 nan 0.000 0.548 412 M N -0.283 118.921 119.600 -0.661 0.000 2.492 412 M HA 0.141 4.621 4.480 -0.000 0.000 0.255 412 M C 1.973 178.025 176.300 -0.413 0.000 1.139 412 M CA 0.739 55.666 55.300 -0.623 0.000 1.096 412 M CB -1.036 31.157 32.600 -0.679 0.000 1.360 412 M HN 0.301 nan 8.290 nan 0.000 0.480 413 V N -0.744 119.007 119.914 -0.271 0.000 2.575 413 V HA -0.129 3.991 4.120 -0.000 0.000 0.242 413 V C 2.124 178.204 176.094 -0.023 0.000 1.045 413 V CA 1.124 63.354 62.300 -0.117 0.000 1.065 413 V CB -0.202 31.538 31.823 -0.138 0.000 0.717 413 V HN 0.184 nan 8.190 nan 0.000 0.467 414 Y N 0.979 121.181 120.300 -0.163 0.000 2.114 414 Y HA -0.033 4.516 4.550 -0.000 0.000 0.284 414 Y C 1.770 177.594 175.900 -0.127 0.000 1.143 414 Y CA 0.872 58.900 58.100 -0.121 0.000 1.135 414 Y CB -1.000 37.401 38.460 -0.100 0.000 0.980 414 Y HN 0.557 nan 8.280 nan 0.000 0.499 415 N N -0.157 118.552 118.700 0.014 0.000 2.746 415 N HA -0.212 4.527 4.740 -0.000 0.000 0.250 415 N C -1.029 174.476 175.510 -0.009 0.000 1.055 415 N CA -0.155 52.860 53.050 -0.059 0.000 0.699 415 N CB -1.157 37.259 38.487 -0.118 0.000 0.919 415 N HN 0.153 nan 8.380 nan 0.000 0.548 416 I N 1.480 122.067 120.570 0.028 0.000 2.452 416 I HA 0.156 4.326 4.170 -0.000 0.000 0.287 416 I C -1.802 174.337 176.117 0.037 0.000 1.079 416 I CA -1.618 59.694 61.300 0.020 0.000 1.387 416 I CB 0.690 38.711 38.000 0.034 0.000 1.404 416 I HN 0.075 nan 8.210 nan 0.000 0.522 417 P HA -0.147 nan 4.420 nan 0.000 0.263 417 P C 0.030 177.357 177.300 0.046 0.000 1.168 417 P CA 0.307 63.426 63.100 0.032 0.000 0.759 417 P CB 0.279 31.985 31.700 0.010 0.000 0.782 418 K N 1.621 122.056 120.400 0.059 0.000 3.069 418 K HA -0.227 4.092 4.320 -0.000 0.000 0.267 418 K C -0.240 176.414 176.600 0.090 0.000 1.082 418 K CA 0.993 57.312 56.287 0.054 0.000 0.782 418 K CB -0.786 31.726 32.500 0.020 0.000 1.230 418 K HN 0.383 nan 8.250 nan 0.000 0.488 419 K N -0.192 120.288 120.400 0.134 0.000 2.887 419 K HA 0.092 4.411 4.320 -0.000 0.000 0.165 419 K C -0.324 176.397 176.600 0.202 0.000 1.121 419 K CA -0.092 56.297 56.287 0.171 0.000 1.128 419 K CB 0.485 33.061 32.500 0.127 0.000 0.763 419 K HN 0.358 nan 8.250 nan 0.000 0.422 420 R N -0.162 120.488 120.500 0.251 0.000 2.633 420 R HA 0.305 4.645 4.340 -0.000 0.000 0.348 420 R C -0.610 175.864 176.300 0.290 0.000 1.100 420 R CA -0.304 55.915 56.100 0.199 0.000 1.068 420 R CB 0.169 30.561 30.300 0.153 0.000 1.351 420 R HN -0.111 nan 8.270 nan 0.000 0.575 421 Y N -0.312 120.150 120.300 0.270 0.000 2.441 421 Y HA 0.318 4.867 4.550 -0.000 0.000 0.334 421 Y C -0.999 175.239 175.900 0.565 0.000 1.061 421 Y CA -1.389 56.942 58.100 0.385 0.000 1.032 421 Y CB 1.363 40.133 38.460 0.515 0.000 1.266 421 Y HN -0.010 nan 8.280 nan 0.000 0.441 422 W N 4.564 125.961 121.300 0.162 0.000 2.570 422 W HA 0.657 5.316 4.660 -0.000 0.000 0.337 422 W C -1.176 175.158 176.519 -0.309 0.000 1.067 422 W CA -1.286 56.056 57.345 -0.006 0.000 1.229 422 W CB 1.575 31.040 29.460 0.007 0.000 1.355 422 W HN 0.291 nan 8.180 nan 0.000 0.555 423 L N 4.158 125.255 121.223 -0.210 0.000 2.349 423 L HA 0.582 4.922 4.340 -0.000 0.000 0.278 423 L C -1.666 175.195 176.870 -0.014 0.000 0.996 423 L CA -0.640 53.957 54.840 -0.405 0.000 0.825 423 L CB 0.457 42.097 42.059 -0.700 0.000 1.243 423 L HN 0.087 nan 8.230 nan 0.000 0.412 424 F N 4.612 124.565 119.950 0.005 0.000 2.334 424 F HA 0.475 5.002 4.527 -0.000 0.000 0.367 424 F C 0.295 176.124 175.800 0.049 0.000 1.115 424 F CA -0.823 57.237 58.000 0.101 0.000 1.116 424 F CB 0.915 39.889 39.000 -0.043 0.000 1.230 424 F HN 0.437 nan 8.300 nan 0.000 0.484 425 K N 2.687 123.268 120.400 0.301 0.000 2.449 425 K HA 0.709 5.029 4.320 -0.000 0.000 0.257 425 K C -0.297 176.415 176.600 0.187 0.000 0.989 425 K CA -0.267 56.130 56.287 0.184 0.000 0.916 425 K CB 0.896 33.473 32.500 0.129 0.000 1.136 425 K HN 0.833 nan 8.250 nan 0.000 0.439 426 G N 3.572 112.456 108.800 0.141 0.000 2.649 426 G HA2 0.424 4.384 3.960 -0.000 0.000 0.290 426 G HA3 0.424 4.384 3.960 -0.000 0.000 0.290 426 G C -3.149 171.789 174.900 0.063 0.000 1.426 426 G CA -1.208 43.964 45.100 0.120 0.000 0.794 426 G HN 0.292 nan 8.290 nan 0.000 0.483 427 P HA 0.222 nan 4.420 nan 0.000 0.272 427 P C 0.118 177.423 177.300 0.007 0.000 1.254 427 P CA -0.331 62.778 63.100 0.015 0.000 0.795 427 P CB 0.503 32.206 31.700 0.006 0.000 1.022 428 I N 0.721 121.291 120.570 0.000 0.000 2.683 428 I HA -0.048 4.122 4.170 -0.000 0.000 0.286 428 I C 0.930 177.038 176.117 -0.014 0.000 1.175 428 I CA 0.581 61.879 61.300 -0.003 0.000 1.429 428 I CB -0.468 37.531 38.000 -0.003 0.000 1.371 428 I HN 0.490 nan 8.210 nan 0.000 0.569 429 D N 4.813 125.200 120.400 -0.022 0.000 2.927 429 D HA -0.165 4.475 4.640 -0.000 0.000 0.236 429 D C 0.563 176.850 176.300 -0.022 0.000 1.163 429 D CA 0.945 54.928 54.000 -0.028 0.000 0.801 429 D CB -0.083 40.700 40.800 -0.028 0.000 0.975 429 D HN 0.809 nan 8.370 nan 0.000 0.413 430 S N 0.088 115.772 115.700 -0.027 0.000 2.666 430 S HA 0.490 4.959 4.470 -0.000 0.000 0.239 430 S C 1.568 176.185 174.600 0.028 0.000 1.031 430 S CA 0.687 58.892 58.200 0.009 0.000 1.015 430 S CB 1.324 64.551 63.200 0.044 0.000 0.981 430 S HN 1.073 nan 8.310 nan 0.000 0.547 431 G N 3.116 111.885 108.800 -0.051 0.000 2.194 431 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.236 431 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.236 431 G C 0.920 175.568 174.900 -0.421 0.000 0.987 431 G CA 0.371 45.440 45.100 -0.053 0.000 0.635 431 G HN 0.658 nan 8.290 nan 0.000 0.520 432 K N -0.219 119.706 120.400 -0.791 0.000 2.032 432 K HA -0.078 4.242 4.320 -0.000 0.000 0.209 432 K C 2.077 178.348 176.600 -0.549 0.000 1.048 432 K CA 2.023 57.521 56.287 -1.314 0.000 0.927 432 K CB -0.801 31.152 32.500 -0.911 0.000 0.712 432 K HN 0.241 nan 8.250 nan 0.000 0.441 433 T N 1.199 115.596 114.554 -0.261 0.000 2.746 433 T HA -0.101 4.248 4.350 -0.000 0.000 0.267 433 T C 1.883 176.535 174.700 -0.079 0.000 1.039 433 T CA 1.974 64.013 62.100 -0.103 0.000 1.142 433 T CB -0.476 68.355 68.868 -0.062 0.000 0.866 433 T HN 0.433 nan 8.240 nan 0.000 0.444 434 T N 2.715 117.215 114.554 -0.091 0.000 2.607 434 T HA -0.114 4.236 4.350 -0.000 0.000 0.267 434 T C 1.886 176.577 174.700 -0.015 0.000 1.049 434 T CA 1.217 63.297 62.100 -0.033 0.000 1.162 434 T CB -0.635 68.247 68.868 0.024 0.000 0.863 434 T HN 0.125 nan 8.240 nan 0.000 0.424 435 L N 1.477 122.665 121.223 -0.059 0.000 2.012 435 L HA -0.041 4.299 4.340 -0.000 0.000 0.210 435 L C 2.624 179.510 176.870 0.027 0.000 1.073 435 L CA 2.103 56.922 54.840 -0.034 0.000 0.748 435 L CB -1.244 40.732 42.059 -0.138 0.000 0.891 435 L HN 0.258 nan 8.230 nan 0.000 0.431 436 A N -0.328 122.545 122.820 0.088 0.000 1.851 436 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 436 A C 2.487 180.101 177.584 0.050 0.000 1.195 436 A CA 2.423 54.572 52.037 0.187 0.000 0.622 436 A CB -1.498 17.636 19.000 0.224 0.000 0.831 436 A HN 0.621 nan 8.150 nan 0.000 0.444 437 A N -0.445 122.392 122.820 0.029 0.000 1.997 437 A HA 0.014 4.334 4.320 -0.000 0.000 0.221 437 A C 2.447 180.043 177.584 0.020 0.000 1.172 437 A CA 2.632 54.678 52.037 0.015 0.000 0.645 437 A CB -1.012 17.989 19.000 0.002 0.000 0.813 437 A HN 1.143 nan 8.150 nan 0.000 0.454 438 A N -0.332 122.503 122.820 0.025 0.000 1.832 438 A HA 0.055 4.375 4.320 -0.000 0.000 0.214 438 A C 2.111 179.715 177.584 0.034 0.000 1.204 438 A CA 1.322 53.382 52.037 0.038 0.000 0.606 438 A CB -0.776 18.255 19.000 0.052 0.000 0.849 438 A HN 0.456 nan 8.150 nan 0.000 0.445 439 L N -0.623 120.603 121.223 0.004 0.000 2.089 439 L HA -0.231 4.109 4.340 -0.000 0.000 0.213 439 L C 2.535 179.438 176.870 0.056 0.000 1.079 439 L CA 1.338 56.168 54.840 -0.017 0.000 0.758 439 L CB -0.691 41.190 42.059 -0.297 0.000 0.891 439 L HN 0.493 nan 8.230 nan 0.000 0.433 440 L N 0.017 121.258 121.223 0.030 0.000 2.131 440 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 440 L C 2.320 179.220 176.870 0.050 0.000 1.092 440 L CA 1.866 56.735 54.840 0.048 0.000 0.759 440 L CB -0.606 41.463 42.059 0.017 0.000 0.903 440 L HN 0.319 nan 8.230 nan 0.000 0.435 441 E N -1.371 118.855 120.200 0.043 0.000 2.299 441 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 441 E C 2.076 178.701 176.600 0.042 0.000 0.998 441 E CA 0.435 56.857 56.400 0.036 0.000 0.851 441 E CB -0.001 29.720 29.700 0.034 0.000 0.795 441 E HN 0.456 nan 8.360 nan 0.000 0.492 442 L N 0.371 121.633 121.223 0.064 0.000 2.027 442 L HA -0.114 4.226 4.340 -0.000 0.000 0.206 442 L C 1.975 178.934 176.870 0.148 0.000 1.074 442 L CA 1.707 56.603 54.840 0.094 0.000 0.745 442 L CB -0.454 41.676 42.059 0.119 0.000 0.898 442 L HN 0.262 nan 8.230 nan 0.000 0.433 443 C N 0.376 119.727 119.300 0.084 0.000 2.563 443 C HA 0.596 5.056 4.460 -0.000 0.000 0.268 443 C C 1.222 176.130 174.990 -0.137 0.000 1.365 443 C CA -0.027 58.916 59.018 -0.125 0.000 1.754 443 C CB -1.795 25.923 27.740 -0.037 0.000 1.932 443 C HN 0.840 nan 8.230 nan 0.000 0.536 444 G N -0.222 108.575 108.800 -0.005 0.000 2.722 444 G HA2 0.445 4.405 3.960 -0.000 0.000 0.686 444 G HA3 0.445 4.405 3.960 -0.000 0.000 0.686 444 G C -0.170 174.758 174.900 0.047 0.000 1.282 444 G CA -0.445 44.657 45.100 0.003 0.000 0.817 444 G HN 1.387 nan 8.290 nan 0.000 0.605 445 G N 1.040 109.856 108.800 0.026 0.000 2.441 445 G HA2 0.648 4.607 3.960 -0.000 0.000 0.222 445 G HA3 0.648 4.607 3.960 -0.000 0.000 0.222 445 G C -1.244 173.648 174.900 -0.013 0.000 1.254 445 G CA 0.268 45.376 45.100 0.013 0.000 0.959 445 G HN 1.179 nan 8.290 nan 0.000 0.474 446 K N -0.648 119.727 120.400 -0.040 0.000 2.536 446 K HA 0.766 5.086 4.320 -0.000 0.000 0.269 446 K C -1.009 175.551 176.600 -0.066 0.000 0.965 446 K CA -0.263 56.002 56.287 -0.037 0.000 0.860 446 K CB 2.316 34.803 32.500 -0.023 0.000 1.423 446 K HN 1.316 nan 8.250 nan 0.000 0.438 447 A N 2.335 125.131 122.820 -0.039 0.000 2.318 447 A HA 0.727 5.047 4.320 -0.000 0.000 0.317 447 A C -0.669 176.913 177.584 -0.003 0.000 1.159 447 A CA -0.737 51.272 52.037 -0.047 0.000 0.799 447 A CB 0.377 19.370 19.000 -0.012 0.000 1.194 447 A HN 0.530 nan 8.150 nan 0.000 0.479 448 L N 1.959 123.180 121.223 -0.002 0.000 2.334 448 L HA 0.505 4.844 4.340 -0.000 0.000 0.273 448 L C 0.391 177.405 176.870 0.240 0.000 1.013 448 L CA -0.689 54.234 54.840 0.137 0.000 0.816 448 L CB 1.759 43.955 42.059 0.227 0.000 1.278 448 L HN 0.843 nan 8.230 nan 0.000 0.431 449 N N 1.441 120.255 118.700 0.190 0.000 2.527 449 N HA 0.161 4.901 4.740 -0.000 0.000 0.236 449 N C -0.298 175.295 175.510 0.138 0.000 0.999 449 N CA -0.280 52.862 53.050 0.153 0.000 0.935 449 N CB 1.774 40.316 38.487 0.093 0.000 1.132 449 N HN 0.480 nan 8.380 nan 0.000 0.511 450 V N 4.443 124.437 119.914 0.134 0.000 3.331 450 V HA 0.161 4.281 4.120 -0.000 0.000 0.332 450 V C 0.651 176.727 176.094 -0.030 0.000 1.341 450 V CA 0.007 62.319 62.300 0.020 0.000 1.218 450 V CB -0.707 31.047 31.823 -0.114 0.000 1.152 450 V HN 0.672 nan 8.190 nan 0.000 0.445 451 N N -0.290 118.410 118.700 -0.000 0.000 2.432 451 N HA 0.188 4.928 4.740 -0.000 0.000 0.174 451 N C 0.878 176.379 175.510 -0.015 0.000 1.037 451 N CA 0.167 53.203 53.050 -0.023 0.000 0.892 451 N CB 0.326 38.805 38.487 -0.013 0.000 1.049 451 N HN 0.382 nan 8.380 nan 0.000 0.442 452 L N 1.696 122.922 121.223 0.005 0.000 2.444 452 L HA 0.071 4.411 4.340 -0.000 0.000 0.251 452 L C -1.596 175.274 176.870 -0.000 0.000 1.247 452 L CA -1.107 53.738 54.840 0.009 0.000 0.825 452 L CB -0.385 41.689 42.059 0.025 0.000 1.129 452 L HN -0.062 nan 8.230 nan 0.000 0.527 453 P HA -0.043 nan 4.420 nan 0.000 0.272 453 P C 0.103 177.404 177.300 0.001 0.000 1.248 453 P CA -0.102 62.999 63.100 0.001 0.000 0.799 453 P CB 0.406 32.111 31.700 0.010 0.000 0.997 454 L N -0.574 120.645 121.223 -0.007 0.000 2.515 454 L HA 0.115 4.454 4.340 -0.000 0.000 0.223 454 L C 1.514 178.391 176.870 0.012 0.000 1.079 454 L CA 1.029 55.861 54.840 -0.015 0.000 0.857 454 L CB -0.976 41.059 42.059 -0.040 0.000 1.050 454 L HN 0.167 nan 8.230 nan 0.000 0.476 455 D N 1.345 121.761 120.400 0.026 0.000 2.265 455 D HA -0.108 4.531 4.640 -0.000 0.000 0.208 455 D C 0.901 177.268 176.300 0.111 0.000 0.977 455 D CA 1.066 55.097 54.000 0.051 0.000 0.871 455 D CB 0.052 40.878 40.800 0.043 0.000 0.925 455 D HN 0.309 nan 8.370 nan 0.000 0.485 456 R N 0.138 120.714 120.500 0.127 0.000 2.647 456 R HA 0.234 4.574 4.340 -0.000 0.000 0.295 456 R C 0.665 177.111 176.300 0.243 0.000 1.267 456 R CA 0.043 56.294 56.100 0.252 0.000 1.386 456 R CB 0.367 30.763 30.300 0.159 0.000 1.309 456 R HN 0.123 nan 8.270 nan 0.000 0.692 457 L N -2.887 118.423 121.223 0.145 0.000 2.858 457 L HA 0.417 4.757 4.340 -0.000 0.000 0.251 457 L C 0.667 177.564 176.870 0.045 0.000 1.149 457 L CA -0.088 54.809 54.840 0.094 0.000 0.955 457 L CB 0.321 42.392 42.059 0.020 0.000 1.289 457 L HN 0.035 nan 8.230 nan 0.000 0.542 458 N N 0.551 119.227 118.700 -0.041 0.000 2.409 458 N HA -0.002 4.738 4.740 -0.000 0.000 0.179 458 N C 1.268 176.629 175.510 -0.249 0.000 1.032 458 N CA 1.289 54.219 53.050 -0.200 0.000 0.898 458 N CB -0.035 38.233 38.487 -0.365 0.000 0.971 458 N HN 0.469 nan 8.380 nan 0.000 0.441 459 F N 0.851 120.824 119.950 0.039 0.000 2.317 459 F HA 0.094 4.621 4.527 -0.000 0.000 0.293 459 F C 2.127 177.960 175.800 0.054 0.000 1.085 459 F CA 0.238 58.260 58.000 0.036 0.000 1.390 459 F CB -0.268 38.739 39.000 0.012 0.000 1.077 459 F HN -0.113 nan 8.300 nan 0.000 0.517 460 E N 0.627 120.979 120.200 0.253 0.000 2.526 460 E HA -0.011 4.338 4.350 -0.000 0.000 0.198 460 E C 1.338 178.049 176.600 0.185 0.000 1.091 460 E CA 0.729 57.240 56.400 0.185 0.000 0.880 460 E CB -0.451 29.343 29.700 0.157 0.000 0.873 460 E HN 0.446 nan 8.360 nan 0.000 0.527 461 L N -2.426 118.904 121.223 0.178 0.000 2.803 461 L HA 0.304 4.644 4.340 -0.000 0.000 0.246 461 L C 1.905 178.922 176.870 0.245 0.000 1.100 461 L CA 0.481 55.468 54.840 0.245 0.000 0.919 461 L CB 0.271 42.446 42.059 0.193 0.000 1.285 461 L HN 0.191 nan 8.230 nan 0.000 0.522 462 G N 0.274 109.168 108.800 0.157 0.000 2.708 462 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.210 462 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.210 462 G C 1.307 176.277 174.900 0.116 0.000 1.141 462 G CA 0.852 46.027 45.100 0.124 0.000 0.788 462 G HN 0.265 nan 8.290 nan 0.000 0.531 463 V N -1.590 118.402 119.914 0.130 0.000 3.217 463 V HA 0.277 4.397 4.120 -0.000 0.000 0.264 463 V C 2.506 178.636 176.094 0.060 0.000 1.135 463 V CA 1.079 63.431 62.300 0.087 0.000 1.142 463 V CB -0.312 31.562 31.823 0.084 0.000 0.754 463 V HN 0.283 nan 8.190 nan 0.000 0.484 464 A N -0.073 122.803 122.820 0.094 0.000 2.251 464 A HA 0.374 4.694 4.320 -0.000 0.000 0.209 464 A C 0.967 178.532 177.584 -0.032 0.000 1.187 464 A CA -0.105 51.924 52.037 -0.013 0.000 0.823 464 A CB -0.567 18.413 19.000 -0.035 0.000 0.846 464 A HN 0.531 nan 8.150 nan 0.000 0.486 465 I N 1.501 122.085 120.570 0.024 0.000 2.662 465 I HA -0.029 4.141 4.170 -0.000 0.000 0.285 465 I C -0.162 175.947 176.117 -0.013 0.000 1.161 465 I CA 0.252 61.559 61.300 0.012 0.000 1.415 465 I CB 0.146 38.163 38.000 0.028 0.000 1.385 465 I HN 0.299 nan 8.210 nan 0.000 0.552 466 D N 3.855 124.239 120.400 -0.027 0.000 2.945 466 D HA -0.162 4.478 4.640 -0.000 0.000 0.225 466 D C -0.093 176.193 176.300 -0.023 0.000 1.158 466 D CA 0.841 54.826 54.000 -0.024 0.000 0.805 466 D CB -0.624 40.171 40.800 -0.009 0.000 1.098 466 D HN 0.495 nan 8.370 nan 0.000 0.426 467 Q N -0.844 118.923 119.800 -0.055 0.000 2.245 467 Q HA 0.319 4.658 4.340 -0.000 0.000 0.256 467 Q C 0.990 176.968 176.000 -0.036 0.000 0.942 467 Q CA -0.638 55.142 55.803 -0.038 0.000 0.896 467 Q CB 1.146 29.839 28.738 -0.075 0.000 1.272 467 Q HN 0.100 nan 8.270 nan 0.000 0.442 468 F N 2.609 122.484 119.950 -0.126 0.000 2.046 468 F HA -0.193 4.334 4.527 -0.000 0.000 0.297 468 F C 0.606 176.293 175.800 -0.188 0.000 1.123 468 F CA 1.319 59.233 58.000 -0.143 0.000 1.199 468 F CB 0.278 39.205 39.000 -0.122 0.000 0.972 468 F HN 0.548 nan 8.300 nan 0.000 0.474 469 L N -2.114 119.109 121.223 0.000 0.000 2.303 469 L HA 0.780 5.119 4.340 -0.000 0.000 0.256 469 L C -1.240 175.511 176.870 -0.198 0.000 1.034 469 L CA -1.215 53.511 54.840 -0.190 0.000 0.832 469 L CB 1.580 43.593 42.059 -0.078 0.000 1.403 469 L HN -0.303 nan 8.230 nan 0.000 0.419 470 V N 0.587 120.325 119.914 -0.293 0.000 2.823 470 V HA 0.772 4.892 4.120 -0.000 0.000 0.312 470 V C -0.829 175.063 176.094 -0.337 0.000 1.072 470 V CA -0.582 61.526 62.300 -0.321 0.000 0.937 470 V CB 2.336 33.904 31.823 -0.425 0.000 1.013 470 V HN 0.664 nan 8.190 nan 0.000 0.430 471 V N 3.904 123.612 119.914 -0.343 0.000 2.588 471 V HA 0.507 4.627 4.120 -0.000 0.000 0.304 471 V C -1.180 174.733 176.094 -0.301 0.000 1.042 471 V CA -0.467 61.683 62.300 -0.250 0.000 0.877 471 V CB 1.810 33.574 31.823 -0.098 0.000 0.996 471 V HN 0.694 nan 8.190 nan 0.000 0.425 472 F N 2.614 122.641 119.950 0.129 0.000 2.300 472 F HA 0.439 4.966 4.527 -0.000 0.000 0.364 472 F C 0.558 176.398 175.800 0.067 0.000 1.090 472 F CA -0.846 57.222 58.000 0.114 0.000 1.200 472 F CB 0.854 39.942 39.000 0.145 0.000 1.493 472 F HN 0.508 nan 8.300 nan 0.000 0.518 473 E N 3.082 123.386 120.200 0.174 0.000 2.351 473 E HA -0.014 4.336 4.350 -0.000 0.000 0.266 473 E C -0.091 176.572 176.600 0.103 0.000 1.031 473 E CA 0.241 56.708 56.400 0.111 0.000 0.911 473 E CB 0.110 29.851 29.700 0.069 0.000 0.986 473 E HN 0.404 nan 8.360 nan 0.000 0.446 474 D N 3.081 123.531 120.400 0.084 0.000 3.666 474 D HA -0.153 4.487 4.640 -0.000 0.000 0.220 474 D C -1.294 175.032 176.300 0.043 0.000 1.105 474 D CA 0.530 54.569 54.000 0.065 0.000 1.111 474 D CB -0.277 40.555 40.800 0.053 0.000 0.790 474 D HN 0.179 nan 8.370 nan 0.000 0.389 475 V N 4.769 124.697 119.914 0.022 0.000 2.407 475 V HA 0.225 4.345 4.120 -0.000 0.000 0.278 475 V C 0.989 176.953 176.094 -0.216 0.000 1.037 475 V CA -0.537 61.730 62.300 -0.055 0.000 0.900 475 V CB 1.632 33.432 31.823 -0.039 0.000 0.983 475 V HN 0.199 nan 8.190 nan 0.000 0.459 476 K N 3.330 123.559 120.400 -0.286 0.000 2.297 476 K HA 0.522 4.842 4.320 -0.000 0.000 0.286 476 K C 0.709 176.897 176.600 -0.687 0.000 1.053 476 K CA 0.076 56.011 56.287 -0.587 0.000 0.940 476 K CB 1.469 33.806 32.500 -0.271 0.000 1.019 476 K HN 0.893 nan 8.250 nan 0.000 0.475 477 G N 1.423 109.441 108.800 -1.303 0.000 3.271 477 G HA2 0.450 4.410 3.960 -0.000 0.000 0.174 477 G HA3 0.450 4.410 3.960 -0.000 0.000 0.174 477 G C -0.387 174.434 174.900 -0.130 0.000 1.385 477 G CA -0.140 44.651 45.100 -0.514 0.000 0.979 477 G HN 0.608 nan 8.290 nan 0.000 0.610 478 T N -4.959 109.704 114.554 0.181 0.000 2.681 478 T HA 0.500 4.850 4.350 -0.000 0.000 0.296 478 T C 0.971 175.803 174.700 0.220 0.000 1.157 478 T CA 0.480 62.701 62.100 0.202 0.000 1.025 478 T CB 1.094 70.008 68.868 0.077 0.000 1.441 478 T HN 2.119 nan 8.240 nan 0.000 0.504 479 G N -0.415 108.457 108.800 0.120 0.000 2.200 479 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.268 479 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.268 479 G C 0.935 175.855 174.900 0.034 0.000 0.986 479 G CA 0.603 45.744 45.100 0.068 0.000 0.677 479 G HN 1.558 nan 8.290 nan 0.000 0.532 480 G N -0.504 108.312 108.800 0.028 0.000 3.042 480 G HA2 0.379 4.339 3.960 -0.000 0.000 0.212 480 G HA3 0.379 4.339 3.960 -0.000 0.000 0.212 480 G C 1.085 175.924 174.900 -0.102 0.000 1.166 480 G CA 1.000 46.010 45.100 -0.150 0.000 0.767 480 G HN 0.508 nan 8.290 nan 0.000 0.546 481 E N 0.727 120.913 120.200 -0.024 0.000 2.114 481 E HA -0.187 4.163 4.350 -0.000 0.000 0.199 481 E C 2.505 179.087 176.600 -0.031 0.000 1.008 481 E CA 1.360 57.751 56.400 -0.015 0.000 0.810 481 E CB -0.366 29.336 29.700 0.004 0.000 0.739 481 E HN 0.311 nan 8.360 nan 0.000 0.456 482 S N -0.393 115.287 115.700 -0.034 0.000 2.442 482 S HA -0.110 4.360 4.470 -0.000 0.000 0.236 482 S C 1.189 175.761 174.600 -0.046 0.000 1.007 482 S CA 0.823 59.004 58.200 -0.033 0.000 0.965 482 S CB -0.036 63.148 63.200 -0.027 0.000 0.773 482 S HN 0.177 nan 8.310 nan 0.000 0.504 483 R N 0.556 121.011 120.500 -0.075 0.000 2.507 483 R HA 0.186 4.526 4.340 -0.000 0.000 0.298 483 R C -0.651 175.599 176.300 -0.084 0.000 0.999 483 R CA 0.175 56.223 56.100 -0.087 0.000 1.082 483 R CB 0.155 30.378 30.300 -0.128 0.000 1.246 483 R HN 0.148 nan 8.270 nan 0.000 0.553 484 D N 1.229 121.593 120.400 -0.060 0.000 2.699 484 D HA -0.169 4.471 4.640 -0.000 0.000 0.239 484 D C -0.949 175.323 176.300 -0.046 0.000 1.136 484 D CA 1.061 55.037 54.000 -0.040 0.000 0.668 484 D CB -1.002 39.781 40.800 -0.028 0.000 1.060 484 D HN 0.288 nan 8.370 nan 0.000 0.429 485 L N 0.308 121.487 121.223 -0.075 0.000 2.324 485 L HA 0.361 4.701 4.340 -0.000 0.000 0.274 485 L C -2.031 174.884 176.870 0.074 0.000 1.012 485 L CA -1.726 53.074 54.840 -0.067 0.000 0.859 485 L CB 1.616 43.435 42.059 -0.400 0.000 1.224 485 L HN -0.273 nan 8.230 nan 0.000 0.429 486 P HA -0.026 nan 4.420 nan 0.000 0.261 486 P C -0.509 176.905 177.300 0.189 0.000 1.173 486 P CA 0.351 63.522 63.100 0.118 0.000 0.760 486 P CB 0.508 32.261 31.700 0.088 0.000 0.783 487 S N 1.589 117.370 115.700 0.133 0.000 2.549 487 S HA 0.546 5.016 4.470 -0.000 0.000 0.279 487 S C 0.591 175.213 174.600 0.037 0.000 1.321 487 S CA 0.078 58.348 58.200 0.117 0.000 1.054 487 S CB 0.662 63.909 63.200 0.078 0.000 0.899 487 S HN 0.637 nan 8.310 nan 0.000 0.497 488 G N 0.980 109.762 108.800 -0.030 0.000 2.659 488 G HA2 0.425 4.385 3.960 -0.000 0.000 0.296 488 G HA3 0.425 4.385 3.960 -0.000 0.000 0.296 488 G C -0.566 174.278 174.900 -0.094 0.000 1.369 488 G CA -0.610 44.450 45.100 -0.067 0.000 0.937 488 G HN 0.470 nan 8.290 nan 0.000 0.485 489 Q N 1.015 120.770 119.800 -0.075 0.000 2.259 489 Q HA 0.125 4.465 4.340 -0.000 0.000 0.228 489 Q C 1.685 177.620 176.000 -0.108 0.000 0.909 489 Q CA 0.372 56.126 55.803 -0.082 0.000 0.948 489 Q CB 0.513 29.213 28.738 -0.062 0.000 1.041 489 Q HN 0.712 nan 8.270 nan 0.000 0.445 490 G N 0.705 109.423 108.800 -0.137 0.000 2.456 490 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.213 490 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.213 490 G C 1.345 176.143 174.900 -0.169 0.000 1.215 490 G CA 0.005 45.015 45.100 -0.151 0.000 0.805 490 G HN 0.323 nan 8.290 nan 0.000 0.537 491 I N 1.598 122.067 120.570 -0.169 0.000 2.151 491 I HA -0.207 3.963 4.170 -0.000 0.000 0.243 491 I C 2.417 178.456 176.117 -0.131 0.000 1.080 491 I CA 1.030 62.252 61.300 -0.130 0.000 1.339 491 I CB -0.357 37.587 38.000 -0.092 0.000 1.039 491 I HN 0.192 nan 8.210 nan 0.000 0.409 492 N N 0.332 118.961 118.700 -0.119 0.000 2.289 492 N HA -0.192 4.547 4.740 -0.000 0.000 0.184 492 N C 1.611 177.036 175.510 -0.142 0.000 1.016 492 N CA 1.117 54.100 53.050 -0.111 0.000 0.872 492 N CB -0.127 38.309 38.487 -0.085 0.000 0.973 492 N HN 0.347 nan 8.380 nan 0.000 0.433 493 N N 0.607 119.209 118.700 -0.163 0.000 2.188 493 N HA 0.030 4.770 4.740 -0.000 0.000 0.184 493 N C 1.822 177.169 175.510 -0.272 0.000 1.018 493 N CA 0.469 53.401 53.050 -0.197 0.000 0.858 493 N CB -0.179 38.196 38.487 -0.186 0.000 0.989 493 N HN 0.223 nan 8.380 nan 0.000 0.426 494 L N 0.060 121.100 121.223 -0.305 0.000 2.046 494 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 494 L C 1.735 178.420 176.870 -0.309 0.000 1.077 494 L CA 1.224 55.834 54.840 -0.384 0.000 0.747 494 L CB -0.394 41.436 42.059 -0.382 0.000 0.896 494 L HN 0.164 nan 8.230 nan 0.000 0.432 495 D N 0.123 120.384 120.400 -0.232 0.000 2.182 495 D HA -0.193 4.447 4.640 -0.000 0.000 0.201 495 D C 1.549 177.738 176.300 -0.187 0.000 0.986 495 D CA 0.901 54.786 54.000 -0.193 0.000 0.847 495 D CB 0.047 40.761 40.800 -0.143 0.000 0.942 495 D HN 0.163 nan 8.370 nan 0.000 0.467 496 N N -0.175 118.405 118.700 -0.202 0.000 2.421 496 N HA 0.030 4.770 4.740 -0.000 0.000 0.201 496 N C -0.046 175.310 175.510 -0.257 0.000 1.198 496 N CA 0.308 53.244 53.050 -0.190 0.000 0.838 496 N CB 0.459 38.842 38.487 -0.174 0.000 1.011 496 N HN 0.336 nan 8.380 nan 0.000 0.463 497 L N -0.253 120.788 121.223 -0.303 0.000 3.425 497 L HA 0.282 4.622 4.340 -0.000 0.000 0.330 497 L C 1.399 178.158 176.870 -0.185 0.000 1.317 497 L CA -0.170 54.426 54.840 -0.407 0.000 0.940 497 L CB 0.564 42.148 42.059 -0.792 0.000 1.378 497 L HN -0.155 nan 8.230 nan 0.000 0.611 498 R N 0.990 121.411 120.500 -0.132 0.000 2.103 498 R HA -0.184 4.156 4.340 -0.000 0.000 0.242 498 R C 1.454 177.735 176.300 -0.032 0.000 1.142 498 R CA 2.049 58.085 56.100 -0.106 0.000 0.960 498 R CB -0.267 29.974 30.300 -0.098 0.000 0.858 498 R HN 0.501 nan 8.270 nan 0.000 0.439 499 D N -0.456 119.965 120.400 0.036 0.000 2.378 499 D HA -0.170 4.470 4.640 -0.000 0.000 0.222 499 D C 1.089 177.414 176.300 0.042 0.000 0.980 499 D CA 1.011 55.031 54.000 0.034 0.000 0.907 499 D CB -0.180 40.630 40.800 0.016 0.000 0.899 499 D HN 0.298 nan 8.370 nan 0.000 0.527 500 Y N 0.728 120.929 120.300 -0.164 0.000 2.266 500 Y HA 0.215 4.765 4.550 -0.000 0.000 0.294 500 Y C 2.492 178.390 175.900 -0.003 0.000 1.127 500 Y CA 0.291 58.273 58.100 -0.197 0.000 1.140 500 Y CB -0.406 37.674 38.460 -0.634 0.000 1.071 500 Y HN -0.131 nan 8.280 nan 0.000 0.525 501 L N -0.286 120.957 121.223 0.033 0.000 2.362 501 L HA -0.160 4.180 4.340 -0.000 0.000 0.219 501 L C 1.549 178.414 176.870 -0.008 0.000 1.134 501 L CA 0.903 55.653 54.840 -0.149 0.000 0.807 501 L CB -0.340 41.467 42.059 -0.419 0.000 0.927 501 L HN 0.240 nan 8.230 nan 0.000 0.447 502 D N 0.463 120.874 120.400 0.017 0.000 2.106 502 D HA -0.044 4.596 4.640 -0.000 0.000 0.203 502 D C 1.711 178.053 176.300 0.070 0.000 0.977 502 D CA 1.678 55.696 54.000 0.029 0.000 0.844 502 D CB 0.021 40.820 40.800 -0.002 0.000 1.002 502 D HN 0.310 nan 8.370 nan 0.000 0.461 503 G N 0.179 109.018 108.800 0.066 0.000 2.131 503 G HA2 -0.262 3.697 3.960 -0.000 0.000 0.223 503 G HA3 -0.262 3.697 3.960 -0.000 0.000 0.223 503 G C 1.128 176.038 174.900 0.016 0.000 0.990 503 G CA 0.758 45.893 45.100 0.059 0.000 0.671 503 G HN 0.297 nan 8.290 nan 0.000 0.521 504 S N -1.421 114.281 115.700 0.003 0.000 2.388 504 S HA 0.337 4.807 4.470 -0.000 0.000 0.223 504 S C 1.251 175.839 174.600 -0.021 0.000 1.034 504 S CA 1.276 59.470 58.200 -0.010 0.000 0.963 504 S CB 0.136 63.329 63.200 -0.012 0.000 0.827 504 S HN 1.482 nan 8.310 nan 0.000 0.481 505 V N 0.296 120.192 119.914 -0.030 0.000 2.715 505 V HA 0.581 4.701 4.120 -0.000 0.000 0.310 505 V C -0.946 175.110 176.094 -0.064 0.000 1.054 505 V CA -1.365 60.909 62.300 -0.043 0.000 0.928 505 V CB 1.584 33.381 31.823 -0.043 0.000 1.007 505 V HN 0.026 nan 8.190 nan 0.000 0.437 506 K N 2.750 123.112 120.400 -0.064 0.000 2.349 506 K HA 0.494 4.814 4.320 -0.000 0.000 0.288 506 K C 0.066 176.588 176.600 -0.129 0.000 1.058 506 K CA -0.318 55.920 56.287 -0.082 0.000 0.953 506 K CB 1.391 33.856 32.500 -0.058 0.000 0.997 506 K HN 0.833 nan 8.250 nan 0.000 0.477 507 V N 0.053 119.834 119.914 -0.221 0.000 3.295 507 V HA 0.311 4.430 4.120 -0.000 0.000 0.308 507 V C -0.144 175.824 176.094 -0.210 0.000 1.068 507 V CA -0.961 61.132 62.300 -0.345 0.000 1.062 507 V CB 1.100 32.347 31.823 -0.960 0.000 1.162 507 V HN 0.618 nan 8.190 nan 0.000 0.456 508 N N 2.015 120.621 118.700 -0.157 0.000 2.476 508 N HA 0.528 5.268 4.740 -0.000 0.000 0.257 508 N C -0.945 174.558 175.510 -0.012 0.000 0.970 508 N CA -0.208 52.805 53.050 -0.062 0.000 0.938 508 N CB 1.579 40.043 38.487 -0.038 0.000 1.144 508 N HN 0.633 nan 8.380 nan 0.000 0.500 509 L N 1.611 122.841 121.223 0.011 0.000 2.334 509 L HA 0.523 4.863 4.340 -0.000 0.000 0.275 509 L C 0.388 177.265 176.870 0.012 0.000 1.036 509 L CA -0.784 54.091 54.840 0.058 0.000 0.807 509 L CB 1.085 43.209 42.059 0.109 0.000 1.231 509 L HN 0.519 nan 8.230 nan 0.000 0.438 510 E N 1.084 121.272 120.200 -0.021 0.000 2.304 510 E HA 0.495 4.845 4.350 -0.000 0.000 0.277 510 E C -1.669 174.908 176.600 -0.038 0.000 0.898 510 E CA -1.059 55.313 56.400 -0.048 0.000 0.764 510 E CB 2.027 31.664 29.700 -0.106 0.000 1.216 510 E HN 0.366 nan 8.360 nan 0.000 0.419 511 K N 1.703 122.124 120.400 0.034 0.000 2.095 511 K HA 0.315 4.635 4.320 -0.000 0.000 0.252 511 K C -0.303 176.382 176.600 0.142 0.000 0.977 511 K CA -1.217 55.134 56.287 0.107 0.000 0.900 511 K CB 0.912 33.449 32.500 0.061 0.000 1.060 511 K HN 0.324 nan 8.250 nan 0.000 0.449 512 K N 3.093 123.613 120.400 0.200 0.000 2.364 512 K HA -0.130 4.189 4.320 -0.000 0.000 0.265 512 K C -0.089 176.266 176.600 -0.410 0.000 1.189 512 K CA 0.812 57.085 56.287 -0.024 0.000 1.224 512 K CB -0.811 31.493 32.500 -0.326 0.000 0.813 512 K HN 0.795 nan 8.250 nan 0.000 0.490 513 H N -0.040 119.148 119.070 0.196 0.000 2.458 513 H HA -0.215 4.341 4.556 -0.000 0.000 0.322 513 H C -0.950 174.426 175.328 0.080 0.000 1.038 513 H CA 0.736 56.852 56.048 0.113 0.000 1.120 513 H CB -1.917 27.897 29.762 0.087 0.000 1.489 513 H HN 0.463 nan 8.280 nan 0.000 0.399 514 L N -0.974 120.309 121.223 0.100 0.000 2.591 514 L HA 0.290 4.630 4.340 -0.000 0.000 0.257 514 L C 0.238 177.141 176.870 0.054 0.000 0.935 514 L CA -0.723 54.173 54.840 0.092 0.000 0.873 514 L CB 1.797 43.895 42.059 0.066 0.000 1.397 514 L HN 0.515 nan 8.230 nan 0.000 0.414 515 N N 1.635 120.365 118.700 0.050 0.000 2.556 515 N HA -0.182 4.557 4.740 -0.000 0.000 0.288 515 N C -0.795 174.731 175.510 0.028 0.000 1.226 515 N CA 0.274 53.344 53.050 0.035 0.000 0.719 515 N CB 0.037 38.542 38.487 0.030 0.000 0.923 515 N HN 0.462 nan 8.380 nan 0.000 0.544 516 K N 2.177 122.591 120.400 0.023 0.000 2.363 516 K HA 0.167 4.487 4.320 -0.000 0.000 0.240 516 K C 0.122 176.725 176.600 0.006 0.000 1.169 516 K CA -0.457 55.837 56.287 0.011 0.000 1.131 516 K CB 0.596 33.102 32.500 0.009 0.000 1.771 516 K HN 0.351 nan 8.250 nan 0.000 0.380 517 R N 0.390 120.895 120.500 0.008 0.000 2.590 517 R HA 0.116 4.456 4.340 -0.000 0.000 0.274 517 R C -0.551 175.745 176.300 -0.006 0.000 1.061 517 R CA 0.546 56.648 56.100 0.003 0.000 1.081 517 R CB 0.433 30.738 30.300 0.008 0.000 0.984 517 R HN 0.217 nan 8.270 nan 0.000 0.448 518 T N 5.799 120.345 114.554 -0.014 0.000 3.254 518 T HA 0.196 4.546 4.350 -0.000 0.000 0.385 518 T C -0.645 174.037 174.700 -0.031 0.000 1.528 518 T CA -0.524 61.560 62.100 -0.027 0.000 1.212 518 T CB 0.090 68.942 68.868 -0.026 0.000 1.145 518 T HN 0.692 nan 8.240 nan 0.000 0.631 519 Q N 1.900 121.682 119.800 -0.031 0.000 2.712 519 Q HA 0.671 5.010 4.340 -0.000 0.000 0.267 519 Q C -0.513 175.463 176.000 -0.040 0.000 1.062 519 Q CA -1.183 54.602 55.803 -0.030 0.000 0.888 519 Q CB 1.492 30.218 28.738 -0.020 0.000 1.374 519 Q HN 0.497 nan 8.270 nan 0.000 0.498 520 I N 1.389 121.940 120.570 -0.032 0.000 2.304 520 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 520 I C -0.895 175.236 176.117 0.023 0.000 1.018 520 I CA -1.012 60.276 61.300 -0.021 0.000 1.260 520 I CB 0.458 38.441 38.000 -0.028 0.000 1.390 520 I HN 0.692 nan 8.210 nan 0.000 0.475 521 F N 9.784 129.666 119.950 -0.112 0.000 2.623 521 F HA 0.128 4.655 4.527 -0.000 0.000 0.381 521 F C -2.023 173.795 175.800 0.030 0.000 1.081 521 F CA -0.767 57.219 58.000 -0.023 0.000 1.293 521 F CB -0.003 39.011 39.000 0.024 0.000 1.006 521 F HN 0.414 nan 8.300 nan 0.000 0.578 522 P HA 0.194 nan 4.420 nan 0.000 0.274 522 P C -2.517 174.606 177.300 -0.295 0.000 1.231 522 P CA -0.967 61.864 63.100 -0.449 0.000 0.790 522 P CB 0.449 31.840 31.700 -0.515 0.000 0.951 523 P HA 0.398 nan 4.420 nan 0.000 0.279 523 P C -0.146 176.648 177.300 -0.843 0.000 1.282 523 P CA 0.122 62.955 63.100 -0.445 0.000 0.788 523 P CB 0.895 32.336 31.700 -0.431 0.000 1.139 524 G N -1.247 106.700 108.800 -1.422 0.000 2.336 524 G HA2 0.439 4.399 3.960 -0.000 0.000 0.286 524 G HA3 0.439 4.399 3.960 -0.000 0.000 0.286 524 G C -1.622 172.962 174.900 -0.527 0.000 1.269 524 G CA -0.694 43.922 45.100 -0.806 0.000 0.873 524 G HN 0.455 nan 8.290 nan 0.000 0.494 525 I N -0.730 119.737 120.570 -0.171 0.000 2.957 525 I HA 0.768 4.938 4.170 -0.000 0.000 0.310 525 I C -0.596 175.568 176.117 0.078 0.000 1.063 525 I CA -1.405 59.836 61.300 -0.098 0.000 1.033 525 I CB 2.209 39.968 38.000 -0.402 0.000 1.230 525 I HN 0.292 nan 8.210 nan 0.000 0.447 526 V N 1.371 121.268 119.914 -0.028 0.000 2.638 526 V HA 0.510 4.630 4.120 -0.000 0.000 0.306 526 V C -0.387 175.691 176.094 -0.025 0.000 1.052 526 V CA -0.443 61.912 62.300 0.091 0.000 0.885 526 V CB 2.180 34.063 31.823 0.101 0.000 0.999 526 V HN 0.927 nan 8.190 nan 0.000 0.424 527 T N 3.178 117.777 114.554 0.076 0.000 2.812 527 T HA 0.887 5.237 4.350 -0.000 0.000 0.282 527 T C -0.706 174.047 174.700 0.089 0.000 0.990 527 T CA -0.678 61.479 62.100 0.095 0.000 0.960 527 T CB 1.520 70.451 68.868 0.106 0.000 0.948 527 T HN 0.710 nan 8.240 nan 0.000 0.438 528 M N 1.566 121.226 119.600 0.100 0.000 2.622 528 M HA 0.532 5.012 4.480 -0.000 0.000 0.276 528 M C -1.087 175.327 176.300 0.190 0.000 1.265 528 M CA -1.006 54.373 55.300 0.132 0.000 0.850 528 M CB 1.852 34.524 32.600 0.121 0.000 1.720 528 M HN 0.369 nan 8.290 nan 0.000 0.465 529 N N 1.298 120.187 118.700 0.315 0.000 3.124 529 N HA 0.157 4.897 4.740 -0.000 0.000 0.284 529 N C -0.969 174.613 175.510 0.119 0.000 1.209 529 N CA -0.206 52.979 53.050 0.224 0.000 1.149 529 N CB -0.012 38.604 38.487 0.214 0.000 1.434 529 N HN 0.739 nan 8.380 nan 0.000 0.529 530 E N -0.062 120.209 120.200 0.120 0.000 2.202 530 E HA -0.295 4.055 4.350 -0.000 0.000 0.214 530 E C -0.621 175.978 176.600 -0.003 0.000 1.303 530 E CA 0.618 57.049 56.400 0.051 0.000 0.714 530 E CB -1.057 28.635 29.700 -0.014 0.000 1.130 530 E HN 0.551 nan 8.360 nan 0.000 0.356 531 Y N -0.055 120.266 120.300 0.035 0.000 2.488 531 Y HA 0.321 4.871 4.550 -0.000 0.000 0.385 531 Y C 1.297 177.218 175.900 0.035 0.000 1.371 531 Y CA -0.461 57.657 58.100 0.030 0.000 1.712 531 Y CB 0.596 39.073 38.460 0.028 0.000 1.715 531 Y HN -0.029 nan 8.280 nan 0.000 0.607 532 S N 0.098 115.940 115.700 0.236 0.000 2.462 532 S HA 0.566 5.036 4.470 -0.000 0.000 0.294 532 S C -1.358 173.315 174.600 0.123 0.000 1.144 532 S CA -0.631 57.650 58.200 0.134 0.000 1.088 532 S CB 0.146 63.403 63.200 0.095 0.000 1.009 532 S HN 0.318 nan 8.310 nan 0.000 0.484 533 V N 7.474 127.454 119.914 0.110 0.000 2.370 533 V HA 0.390 4.510 4.120 -0.000 0.000 0.283 533 V C -2.138 173.993 176.094 0.062 0.000 1.023 533 V CA -1.862 60.503 62.300 0.107 0.000 0.857 533 V CB 1.012 32.939 31.823 0.173 0.000 0.985 533 V HN 0.741 nan 8.190 nan 0.000 0.443 534 P HA 0.104 nan 4.420 nan 0.000 0.266 534 P C 0.793 178.085 177.300 -0.014 0.000 1.195 534 P CA -0.349 62.748 63.100 -0.004 0.000 0.768 534 P CB 0.476 32.157 31.700 -0.031 0.000 0.838 535 K N 0.695 121.088 120.400 -0.012 0.000 2.442 535 K HA -0.128 4.192 4.320 -0.000 0.000 0.199 535 K C 0.909 177.483 176.600 -0.044 0.000 1.044 535 K CA 1.741 58.019 56.287 -0.015 0.000 0.941 535 K CB -0.681 31.814 32.500 -0.009 0.000 0.759 535 K HN 0.467 nan 8.250 nan 0.000 0.472 536 T N -2.107 112.409 114.554 -0.063 0.000 3.081 536 T HA 0.092 4.442 4.350 -0.000 0.000 0.250 536 T C 1.369 175.979 174.700 -0.149 0.000 1.100 536 T CA -0.088 61.958 62.100 -0.090 0.000 1.038 536 T CB 0.231 69.049 68.868 -0.082 0.000 0.962 536 T HN 0.191 nan 8.240 nan 0.000 0.516 537 L N -0.017 121.102 121.223 -0.173 0.000 2.547 537 L HA 0.492 4.832 4.340 -0.000 0.000 0.218 537 L C 2.290 178.880 176.870 -0.466 0.000 1.048 537 L CA 0.890 55.530 54.840 -0.333 0.000 0.859 537 L CB -0.146 41.762 42.059 -0.252 0.000 1.128 537 L HN 0.092 nan 8.230 nan 0.000 0.483 538 Q N 0.113 119.819 119.800 -0.157 0.000 2.439 538 Q HA -0.016 4.324 4.340 -0.000 0.000 0.211 538 Q C 1.815 177.808 176.000 -0.012 0.000 0.978 538 Q CA 1.457 57.279 55.803 0.031 0.000 0.897 538 Q CB -0.070 28.726 28.738 0.096 0.000 0.956 538 Q HN 0.544 nan 8.270 nan 0.000 0.483 539 A N -0.677 122.081 122.820 -0.104 0.000 2.132 539 A HA 0.073 4.393 4.320 -0.000 0.000 0.213 539 A C 1.511 179.044 177.584 -0.084 0.000 1.154 539 A CA 0.376 52.378 52.037 -0.057 0.000 0.753 539 A CB 0.090 19.056 19.000 -0.056 0.000 0.826 539 A HN 0.135 nan 8.150 nan 0.000 0.469 540 R N -0.994 119.352 120.500 -0.256 0.000 2.320 540 R HA 0.307 4.647 4.340 -0.000 0.000 0.211 540 R C -0.915 175.321 176.300 -0.108 0.000 0.931 540 R CA -0.018 55.931 56.100 -0.252 0.000 1.071 540 R CB -0.606 29.439 30.300 -0.425 0.000 1.025 540 R HN 0.505 nan 8.270 nan 0.000 0.495 541 F N -0.094 119.923 119.950 0.111 0.000 2.366 541 F HA 0.157 4.684 4.527 -0.000 0.000 0.366 541 F C 1.348 177.225 175.800 0.128 0.000 1.096 541 F CA -1.063 57.032 58.000 0.158 0.000 1.060 541 F CB 1.377 40.452 39.000 0.125 0.000 1.282 541 F HN -0.276 nan 8.300 nan 0.000 0.450 542 V N 0.746 120.882 119.914 0.369 0.000 2.233 542 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 542 V C 0.966 177.125 176.094 0.108 0.000 1.050 542 V CA 1.352 63.794 62.300 0.237 0.000 1.010 542 V CB -0.479 31.526 31.823 0.303 0.000 0.637 542 V HN 0.499 nan 8.190 nan 0.000 0.444 543 K N 0.521 120.904 120.400 -0.029 0.000 2.316 543 K HA 0.517 4.837 4.320 -0.000 0.000 0.251 543 K C -0.965 175.483 176.600 -0.254 0.000 0.934 543 K CA -0.369 55.746 56.287 -0.287 0.000 0.802 543 K CB 2.417 34.465 32.500 -0.754 0.000 1.171 543 K HN 0.356 nan 8.250 nan 0.000 0.426 544 Q N 3.930 123.638 119.800 -0.154 0.000 2.339 544 Q HA 0.376 4.716 4.340 -0.000 0.000 0.268 544 Q C -1.090 174.882 176.000 -0.047 0.000 1.027 544 Q CA -0.479 55.288 55.803 -0.059 0.000 0.759 544 Q CB 0.960 29.702 28.738 0.007 0.000 1.244 544 Q HN 0.571 nan 8.270 nan 0.000 0.464 545 I N 3.711 124.313 120.570 0.054 0.000 2.315 545 I HA 0.199 4.369 4.170 -0.000 0.000 0.291 545 I C -0.391 175.763 176.117 0.062 0.000 1.006 545 I CA -0.485 60.809 61.300 -0.009 0.000 1.265 545 I CB 1.086 39.080 38.000 -0.010 0.000 1.387 545 I HN 0.447 nan 8.210 nan 0.000 0.475 546 D N 7.455 127.817 120.400 -0.062 0.000 2.347 546 D HA 0.255 4.895 4.640 -0.000 0.000 0.235 546 D C -0.462 175.791 176.300 -0.078 0.000 1.149 546 D CA -0.056 53.953 54.000 0.016 0.000 0.850 546 D CB 1.035 41.830 40.800 -0.007 0.000 1.061 546 D HN 0.115 nan 8.370 nan 0.000 0.487 547 F N 2.141 122.050 119.950 -0.067 0.000 2.384 547 F HA 0.289 4.816 4.527 -0.000 0.000 0.338 547 F C 1.265 177.020 175.800 -0.076 0.000 1.103 547 F CA -0.671 57.269 58.000 -0.100 0.000 1.157 547 F CB 0.943 39.866 39.000 -0.127 0.000 1.167 547 F HN 0.129 nan 8.300 nan 0.000 0.529 548 R N 1.972 122.504 120.500 0.053 0.000 2.561 548 R HA 0.600 4.940 4.340 -0.000 0.000 0.297 548 R C -3.222 173.066 176.300 -0.021 0.000 0.969 548 R CA -2.232 53.871 56.100 0.005 0.000 0.879 548 R CB 1.044 31.323 30.300 -0.034 0.000 1.178 548 R HN 0.226 nan 8.270 nan 0.000 0.445 549 P HA 0.032 nan 4.420 nan 0.000 0.264 549 P C -1.142 176.083 177.300 -0.125 0.000 1.229 549 P CA -0.097 62.964 63.100 -0.064 0.000 0.780 549 P CB 0.491 32.163 31.700 -0.048 0.000 0.808 550 K N 3.310 123.576 120.400 -0.222 0.000 2.281 550 K HA 0.063 4.383 4.320 -0.000 0.000 0.272 550 K C 1.110 177.439 176.600 -0.452 0.000 1.048 550 K CA -0.484 55.565 56.287 -0.398 0.000 0.898 550 K CB 1.015 33.092 32.500 -0.706 0.000 1.128 550 K HN 0.452 nan 8.250 nan 0.000 0.460 551 D N 3.545 123.770 120.400 -0.292 0.000 2.106 551 D HA -0.313 4.327 4.640 -0.000 0.000 0.191 551 D C 1.619 177.747 176.300 -0.285 0.000 0.997 551 D CA 1.972 55.804 54.000 -0.280 0.000 0.834 551 D CB -0.620 40.132 40.800 -0.081 0.000 0.956 551 D HN 0.701 nan 8.370 nan 0.000 0.448 552 Y N 0.461 120.744 120.300 -0.029 0.000 2.193 552 Y HA -0.069 4.481 4.550 -0.000 0.000 0.285 552 Y C 2.600 178.528 175.900 0.047 0.000 1.166 552 Y CA 0.742 58.867 58.100 0.042 0.000 1.181 552 Y CB -1.084 37.383 38.460 0.012 0.000 0.976 552 Y HN -0.026 nan 8.280 nan 0.000 0.520 553 L N 0.370 121.378 121.223 -0.359 0.000 2.093 553 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 553 L C 2.819 179.807 176.870 0.196 0.000 1.085 553 L CA 1.714 56.547 54.840 -0.012 0.000 0.755 553 L CB -0.479 41.409 42.059 -0.286 0.000 0.904 553 L HN 0.280 nan 8.230 nan 0.000 0.435 554 K N -0.650 119.713 120.400 -0.062 0.000 1.973 554 K HA -0.210 4.109 4.320 -0.000 0.000 0.212 554 K C 2.272 178.843 176.600 -0.047 0.000 1.047 554 K CA 1.478 57.703 56.287 -0.102 0.000 0.937 554 K CB -0.114 32.209 32.500 -0.296 0.000 0.721 554 K HN 0.292 nan 8.250 nan 0.000 0.440 555 H N 0.404 119.509 119.070 0.059 0.000 2.353 555 H HA -0.189 4.367 4.556 -0.000 0.000 0.298 555 H C 2.530 177.902 175.328 0.073 0.000 1.103 555 H CA 1.422 57.503 56.048 0.055 0.000 1.293 555 H CB -1.083 28.713 29.762 0.057 0.000 1.372 555 H HN 0.457 nan 8.280 nan 0.000 0.501 556 C N 1.164 120.606 119.300 0.238 0.000 2.391 556 C HA -0.159 4.301 4.460 -0.000 0.000 0.276 556 C C 2.927 177.992 174.990 0.125 0.000 1.217 556 C CA 0.856 60.002 59.018 0.213 0.000 1.766 556 C CB -1.486 26.442 27.740 0.315 0.000 2.046 556 C HN 0.435 nan 8.230 nan 0.000 0.475 557 L N 0.314 121.570 121.223 0.054 0.000 2.093 557 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 557 L C 2.759 179.601 176.870 -0.046 0.000 1.085 557 L CA 1.937 56.706 54.840 -0.118 0.000 0.755 557 L CB -0.774 41.142 42.059 -0.238 0.000 0.904 557 L HN 0.444 nan 8.230 nan 0.000 0.435 558 E N 0.002 120.213 120.200 0.019 0.000 2.160 558 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 558 E C 2.014 178.642 176.600 0.047 0.000 0.991 558 E CA 1.062 57.484 56.400 0.037 0.000 0.810 558 E CB 0.020 29.772 29.700 0.087 0.000 0.742 558 E HN 0.472 nan 8.360 nan 0.000 0.466 559 R N -0.378 120.163 120.500 0.069 0.000 2.334 559 R HA 0.160 4.500 4.340 -0.000 0.000 0.216 559 R C 0.555 176.923 176.300 0.113 0.000 0.905 559 R CA 0.159 56.304 56.100 0.075 0.000 1.064 559 R CB 0.724 31.069 30.300 0.075 0.000 1.046 559 R HN -0.119 nan 8.270 nan 0.000 0.508 560 S N 0.982 116.755 115.700 0.122 0.000 2.592 560 S HA 0.111 4.581 4.470 -0.000 0.000 0.243 560 S C 0.209 174.887 174.600 0.130 0.000 1.160 560 S CA -0.366 57.991 58.200 0.262 0.000 1.145 560 S CB 0.843 64.152 63.200 0.181 0.000 0.909 560 S HN 0.168 nan 8.310 nan 0.000 0.487 561 E N 1.742 122.015 120.200 0.122 0.000 2.136 561 E HA -0.278 4.072 4.350 -0.000 0.000 0.208 561 E C 1.436 178.025 176.600 -0.018 0.000 1.035 561 E CA 2.009 58.422 56.400 0.021 0.000 0.838 561 E CB -0.906 28.821 29.700 0.045 0.000 0.748 561 E HN 0.842 nan 8.360 nan 0.000 0.459 562 F N 0.373 120.258 119.950 -0.109 0.000 2.271 562 F HA -0.174 4.352 4.527 -0.000 0.000 0.302 562 F C 1.708 177.393 175.800 -0.191 0.000 1.063 562 F CA 0.850 58.776 58.000 -0.124 0.000 1.362 562 F CB -0.446 38.496 39.000 -0.096 0.000 1.060 562 F HN -0.054 nan 8.300 nan 0.000 0.521 563 L N 0.116 120.685 121.223 -1.090 0.000 2.362 563 L HA -0.097 4.243 4.340 -0.000 0.000 0.219 563 L C 2.115 178.627 176.870 -0.595 0.000 1.134 563 L CA 0.732 54.982 54.840 -0.983 0.000 0.807 563 L CB -0.346 41.125 42.059 -0.980 0.000 0.927 563 L HN 0.380 nan 8.230 nan 0.000 0.447 564 L N -1.535 119.433 121.223 -0.425 0.000 2.349 564 L HA 0.014 4.354 4.340 -0.000 0.000 0.200 564 L C 2.231 178.979 176.870 -0.204 0.000 1.064 564 L CA 0.314 54.974 54.840 -0.300 0.000 0.821 564 L CB -0.320 41.591 42.059 -0.247 0.000 1.027 564 L HN 0.039 nan 8.230 nan 0.000 0.476 565 E N 0.999 121.108 120.200 -0.152 0.000 2.171 565 E HA -0.249 4.101 4.350 -0.000 0.000 0.197 565 E C 1.514 178.068 176.600 -0.078 0.000 0.997 565 E CA 1.354 57.704 56.400 -0.082 0.000 0.810 565 E CB 0.038 29.720 29.700 -0.031 0.000 0.738 565 E HN 0.365 nan 8.360 nan 0.000 0.467 566 K N -0.212 120.111 120.400 -0.128 0.000 2.358 566 K HA 0.183 4.502 4.320 -0.000 0.000 0.197 566 K C -0.458 176.042 176.600 -0.166 0.000 1.025 566 K CA -0.173 56.044 56.287 -0.116 0.000 1.104 566 K CB 0.555 32.975 32.500 -0.134 0.000 0.855 566 K HN -0.064 nan 8.250 nan 0.000 0.531 567 R N 0.699 121.078 120.500 -0.202 0.000 2.730 567 R HA -0.188 4.152 4.340 -0.000 0.000 0.290 567 R C 0.099 176.248 176.300 -0.251 0.000 0.964 567 R CA 0.180 56.170 56.100 -0.183 0.000 0.782 567 R CB -1.593 28.659 30.300 -0.080 0.000 2.060 567 R HN 0.318 nan 8.270 nan 0.000 0.503 568 I N 1.148 121.488 120.570 -0.383 0.000 4.197 568 I HA -0.056 4.114 4.170 -0.000 0.000 0.307 568 I C 2.086 178.062 176.117 -0.235 0.000 1.236 568 I CA -0.072 60.939 61.300 -0.482 0.000 1.321 568 I CB 0.078 37.556 38.000 -0.870 0.000 1.309 568 I HN 0.433 nan 8.210 nan 0.000 0.450 569 I N 1.049 121.461 120.570 -0.263 0.000 3.083 569 I HA -0.127 4.043 4.170 -0.000 0.000 0.273 569 I C 1.091 177.204 176.117 -0.007 0.000 1.297 569 I CA 1.283 62.519 61.300 -0.106 0.000 1.452 569 I CB -0.868 36.953 38.000 -0.299 0.000 1.078 569 I HN 0.410 nan 8.210 nan 0.000 0.484 570 Q N 1.323 121.094 119.800 -0.049 0.000 2.141 570 Q HA 0.316 4.656 4.340 -0.000 0.000 0.248 570 Q C -0.155 175.860 176.000 0.024 0.000 0.834 570 Q CA -0.179 55.620 55.803 -0.005 0.000 1.096 570 Q CB 0.049 28.765 28.738 -0.036 0.000 1.189 570 Q HN 0.329 nan 8.270 nan 0.000 0.471 571 S N -0.651 115.087 115.700 0.064 0.000 2.509 571 S HA 0.632 5.102 4.470 -0.000 0.000 0.297 571 S C 1.035 175.710 174.600 0.126 0.000 1.118 571 S CA 0.122 58.396 58.200 0.124 0.000 1.074 571 S CB 1.360 64.715 63.200 0.259 0.000 1.038 571 S HN 0.358 nan 8.310 nan 0.000 0.498 572 G N 3.396 112.248 108.800 0.087 0.000 2.418 572 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.217 572 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.217 572 G C 1.255 176.172 174.900 0.027 0.000 1.158 572 G CA 0.770 45.899 45.100 0.047 0.000 0.771 572 G HN 0.780 nan 8.290 nan 0.000 0.545 573 I N 1.520 122.108 120.570 0.032 0.000 2.315 573 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 573 I C 3.235 179.406 176.117 0.090 0.000 1.125 573 I CA 0.907 62.188 61.300 -0.030 0.000 1.392 573 I CB -0.170 37.748 38.000 -0.136 0.000 1.065 573 I HN 0.270 nan 8.210 nan 0.000 0.424 574 A N 1.067 124.037 122.820 0.250 0.000 1.845 574 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 574 A C 2.282 179.967 177.584 0.168 0.000 1.195 574 A CA 1.415 53.623 52.037 0.284 0.000 0.616 574 A CB -0.851 18.309 19.000 0.267 0.000 0.832 574 A HN 0.358 nan 8.150 nan 0.000 0.443 575 L N -0.996 120.302 121.223 0.125 0.000 2.017 575 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 575 L C 2.583 179.498 176.870 0.076 0.000 1.073 575 L CA 1.301 56.208 54.840 0.111 0.000 0.745 575 L CB -0.676 41.438 42.059 0.092 0.000 0.894 575 L HN 0.488 nan 8.230 nan 0.000 0.432 576 L N 0.110 121.314 121.223 -0.031 0.000 2.021 576 L HA -0.268 4.072 4.340 -0.000 0.000 0.215 576 L C 2.371 179.222 176.870 -0.031 0.000 1.074 576 L CA 1.847 56.594 54.840 -0.157 0.000 0.760 576 L CB -0.593 41.246 42.059 -0.367 0.000 0.889 576 L HN 0.113 nan 8.230 nan 0.000 0.433 577 L N -1.404 119.815 121.223 -0.007 0.000 2.042 577 L HA -0.280 4.060 4.340 -0.000 0.000 0.210 577 L C 2.677 179.644 176.870 0.160 0.000 1.076 577 L CA 1.990 56.853 54.840 0.039 0.000 0.749 577 L CB -0.432 41.653 42.059 0.042 0.000 0.893 577 L HN 0.453 nan 8.230 nan 0.000 0.432 578 M N -0.600 119.122 119.600 0.204 0.000 2.202 578 M HA -0.249 4.231 4.480 -0.000 0.000 0.262 578 M C 2.127 178.708 176.300 0.469 0.000 1.063 578 M CA 1.747 57.264 55.300 0.362 0.000 1.097 578 M CB 0.017 32.815 32.600 0.330 0.000 1.382 578 M HN 0.254 nan 8.290 nan 0.000 0.413 579 L N -0.197 121.229 121.223 0.339 0.000 2.095 579 L HA -0.164 4.176 4.340 -0.000 0.000 0.204 579 L C 2.219 179.395 176.870 0.510 0.000 1.080 579 L CA 0.469 55.547 54.840 0.397 0.000 0.759 579 L CB -0.522 41.734 42.059 0.327 0.000 0.914 579 L HN 0.293 nan 8.230 nan 0.000 0.439 580 I N -1.174 119.610 120.570 0.356 0.000 2.567 580 I HA -0.312 3.858 4.170 -0.000 0.000 0.257 580 I C 2.145 178.398 176.117 0.226 0.000 1.184 580 I CA 1.471 62.879 61.300 0.179 0.000 1.451 580 I CB -1.061 36.982 38.000 0.073 0.000 1.089 580 I HN 0.576 nan 8.210 nan 0.000 0.441 581 W N 1.085 122.419 121.300 0.057 0.000 2.519 581 W HA -0.207 4.453 4.660 -0.000 0.000 0.313 581 W C 2.453 178.900 176.519 -0.120 0.000 1.156 581 W CA 1.070 58.355 57.345 -0.101 0.000 1.394 581 W CB -0.298 29.028 29.460 -0.222 0.000 1.154 581 W HN 0.014 nan 8.180 nan 0.000 0.498 582 Y N 0.617 120.970 120.300 0.088 0.000 2.201 582 Y HA 0.080 4.630 4.550 -0.000 0.000 0.292 582 Y C 1.437 177.343 175.900 0.011 0.000 1.119 582 Y CA 0.835 58.926 58.100 -0.014 0.000 1.127 582 Y CB -1.096 37.429 38.460 0.108 0.000 1.019 582 Y HN -0.468 nan 8.280 nan 0.000 0.514 583 R N 2.079 122.753 120.500 0.290 0.000 2.583 583 R HA 0.036 4.376 4.340 -0.000 0.000 0.274 583 R C -2.534 173.915 176.300 0.248 0.000 0.998 583 R CA -1.416 54.800 56.100 0.193 0.000 1.081 583 R CB -0.782 29.622 30.300 0.174 0.000 0.940 583 R HN 0.102 nan 8.270 nan 0.000 0.413 584 P HA 0.008 nan 4.420 nan 0.000 0.272 584 P C 0.853 178.310 177.300 0.262 0.000 1.223 584 P CA -0.283 62.891 63.100 0.124 0.000 0.784 584 P CB 0.591 32.320 31.700 0.047 0.000 0.923 585 V N 1.784 121.792 119.914 0.156 0.000 2.332 585 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 585 V C 2.326 178.577 176.094 0.262 0.000 1.055 585 V CA 2.606 65.005 62.300 0.165 0.000 1.038 585 V CB -1.770 30.084 31.823 0.050 0.000 0.651 585 V HN 0.668 nan 8.190 nan 0.000 0.450 586 A N -0.010 122.911 122.820 0.169 0.000 1.892 586 A HA -0.266 4.054 4.320 -0.000 0.000 0.218 586 A C 2.170 179.853 177.584 0.163 0.000 1.188 586 A CA 1.936 54.056 52.037 0.139 0.000 0.631 586 A CB -0.534 18.517 19.000 0.084 0.000 0.822 586 A HN 0.620 nan 8.150 nan 0.000 0.447 587 E N -0.880 119.404 120.200 0.139 0.000 2.187 587 E HA -0.183 4.167 4.350 -0.000 0.000 0.199 587 E C -0.243 176.365 176.600 0.014 0.000 1.004 587 E CA 0.619 57.034 56.400 0.026 0.000 0.813 587 E CB -0.334 29.243 29.700 -0.205 0.000 0.736 587 E HN 0.645 nan 8.360 nan 0.000 0.468 588 F N 0.678 120.688 119.950 0.099 0.000 2.382 588 F HA 0.303 4.830 4.527 -0.000 0.000 0.331 588 F C 0.969 176.817 175.800 0.079 0.000 1.121 588 F CA -0.771 57.297 58.000 0.114 0.000 1.183 588 F CB 0.371 39.446 39.000 0.125 0.000 1.207 588 F HN -0.173 nan 8.300 nan 0.000 0.555 589 A N 2.290 125.242 122.820 0.219 0.000 2.520 589 A HA 0.035 4.355 4.320 -0.000 0.000 0.235 589 A C 1.259 178.926 177.584 0.138 0.000 1.065 589 A CA -0.240 51.875 52.037 0.130 0.000 0.764 589 A CB 0.131 19.175 19.000 0.073 0.000 1.002 589 A HN 0.941 nan 8.150 nan 0.000 0.502 590 Q N 1.190 121.048 119.800 0.096 0.000 2.045 590 Q HA -0.183 4.156 4.340 -0.000 0.000 0.206 590 Q C 2.055 178.101 176.000 0.077 0.000 0.991 590 Q CA 2.120 57.972 55.803 0.082 0.000 0.851 590 Q CB -0.404 28.370 28.738 0.060 0.000 0.911 590 Q HN 1.021 nan 8.270 nan 0.000 0.418 591 S N -0.445 115.295 115.700 0.068 0.000 2.711 591 S HA -0.062 4.408 4.470 -0.000 0.000 0.237 591 S C 1.281 175.928 174.600 0.078 0.000 0.971 591 S CA 0.616 58.853 58.200 0.062 0.000 0.964 591 S CB 0.085 63.314 63.200 0.048 0.000 0.775 591 S HN 0.256 nan 8.310 nan 0.000 0.540 592 I N -0.206 120.425 120.570 0.102 0.000 4.916 592 I HA 0.199 4.369 4.170 -0.000 0.000 0.335 592 I C 1.806 177.983 176.117 0.100 0.000 1.274 592 I CA 0.106 61.480 61.300 0.122 0.000 1.365 592 I CB -0.027 38.084 38.000 0.185 0.000 1.395 592 I HN 0.041 nan 8.210 nan 0.000 0.485 593 Q N 0.250 120.111 119.800 0.102 0.000 2.217 593 Q HA -0.247 4.093 4.340 -0.000 0.000 0.209 593 Q C 2.238 178.252 176.000 0.024 0.000 0.988 593 Q CA 2.349 58.186 55.803 0.056 0.000 0.878 593 Q CB -0.255 28.531 28.738 0.080 0.000 0.909 593 Q HN 0.695 nan 8.270 nan 0.000 0.424 594 S N 0.470 116.197 115.700 0.045 0.000 2.348 594 S HA -0.204 4.265 4.470 -0.000 0.000 0.221 594 S C 1.876 176.509 174.600 0.056 0.000 1.033 594 S CA 1.058 59.283 58.200 0.041 0.000 1.010 594 S CB -0.315 62.912 63.200 0.045 0.000 0.891 594 S HN 0.305 nan 8.310 nan 0.000 0.442 595 R N 0.294 120.845 120.500 0.085 0.000 2.235 595 R HA 0.098 4.438 4.340 -0.000 0.000 0.213 595 R C 1.786 178.204 176.300 0.197 0.000 1.059 595 R CA 0.670 56.861 56.100 0.152 0.000 0.997 595 R CB -0.182 30.218 30.300 0.167 0.000 0.884 595 R HN 0.411 nan 8.270 nan 0.000 0.462 596 I N 0.718 121.316 120.570 0.047 0.000 2.277 596 I HA -0.192 3.978 4.170 -0.000 0.000 0.243 596 I C 2.410 178.525 176.117 -0.004 0.000 1.094 596 I CA 1.013 62.264 61.300 -0.081 0.000 1.393 596 I CB -1.025 36.715 38.000 -0.432 0.000 1.078 596 I HN 0.072 nan 8.210 nan 0.000 0.417 597 V N -0.593 119.310 119.914 -0.018 0.000 2.407 597 V HA -0.189 3.930 4.120 -0.000 0.000 0.248 597 V C 2.186 178.295 176.094 0.025 0.000 1.055 597 V CA 1.713 64.008 62.300 -0.008 0.000 1.049 597 V CB -1.226 30.588 31.823 -0.015 0.000 0.662 597 V HN 0.422 nan 8.190 nan 0.000 0.455 598 E N -1.028 119.197 120.200 0.043 0.000 2.455 598 E HA -0.216 4.134 4.350 -0.000 0.000 0.202 598 E C 1.646 178.173 176.600 -0.121 0.000 1.045 598 E CA 1.690 58.076 56.400 -0.024 0.000 0.872 598 E CB -0.098 29.603 29.700 0.001 0.000 0.792 598 E HN 0.855 nan 8.360 nan 0.000 0.542 599 W N -0.318 120.969 121.300 -0.022 0.000 3.178 599 W HA 0.210 4.870 4.660 -0.000 0.000 0.241 599 W C 1.927 178.455 176.519 0.016 0.000 1.122 599 W CA -0.178 57.171 57.345 0.006 0.000 1.595 599 W CB 0.358 29.817 29.460 -0.002 0.000 0.918 599 W HN -0.173 nan 8.180 nan 0.000 0.700 600 K N 0.820 121.332 120.400 0.187 0.000 2.362 600 K HA -0.182 4.138 4.320 -0.000 0.000 0.202 600 K C 1.193 177.830 176.600 0.063 0.000 1.045 600 K CA 1.515 57.858 56.287 0.093 0.000 0.936 600 K CB -0.082 32.407 32.500 -0.018 0.000 0.747 600 K HN 0.367 nan 8.250 nan 0.000 0.467 601 E N 0.226 120.452 120.200 0.042 0.000 2.099 601 E HA -0.092 4.258 4.350 -0.000 0.000 0.191 601 E C 1.977 178.593 176.600 0.027 0.000 0.962 601 E CA 0.218 56.624 56.400 0.011 0.000 0.826 601 E CB 0.025 29.709 29.700 -0.026 0.000 0.788 601 E HN 0.063 nan 8.360 nan 0.000 0.461 602 R N 1.321 121.813 120.500 -0.012 0.000 2.105 602 R HA -0.154 4.186 4.340 -0.000 0.000 0.239 602 R C 1.782 178.154 176.300 0.121 0.000 1.135 602 R CA 1.304 57.377 56.100 -0.045 0.000 0.967 602 R CB -0.460 29.668 30.300 -0.286 0.000 0.861 602 R HN 0.093 nan 8.270 nan 0.000 0.442 603 L N 0.497 121.873 121.223 0.254 0.000 2.127 603 L HA 0.030 4.370 4.340 -0.000 0.000 0.203 603 L C 2.008 179.165 176.870 0.478 0.000 1.080 603 L CA 1.957 57.054 54.840 0.427 0.000 0.768 603 L CB -0.928 41.456 42.059 0.541 0.000 0.924 603 L HN 0.237 nan 8.230 nan 0.000 0.444 604 D N -0.130 120.452 120.400 0.302 0.000 2.182 604 D HA -0.247 4.393 4.640 -0.000 0.000 0.201 604 D C 2.158 178.558 176.300 0.167 0.000 0.986 604 D CA 1.188 55.300 54.000 0.187 0.000 0.847 604 D CB 0.278 41.097 40.800 0.031 0.000 0.942 604 D HN 0.081 nan 8.370 nan 0.000 0.467 605 K N 0.633 121.107 120.400 0.123 0.000 2.005 605 K HA -0.017 4.303 4.320 -0.000 0.000 0.206 605 K C 1.987 178.614 176.600 0.044 0.000 1.044 605 K CA 1.172 57.494 56.287 0.058 0.000 0.942 605 K CB -0.381 32.127 32.500 0.013 0.000 0.727 605 K HN -0.083 nan 8.250 nan 0.000 0.439 606 E N -0.674 119.563 120.200 0.062 0.000 2.209 606 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 606 E C -0.023 176.336 176.600 -0.402 0.000 0.993 606 E CA 0.929 57.258 56.400 -0.118 0.000 0.819 606 E CB 0.032 29.738 29.700 0.010 0.000 0.745 606 E HN 0.171 nan 8.360 nan 0.000 0.477 607 F N -1.664 118.339 119.950 0.090 0.000 2.849 607 F HA 0.352 4.879 4.527 -0.000 0.000 0.341 607 F C 0.122 176.023 175.800 0.168 0.000 1.185 607 F CA -0.988 57.081 58.000 0.115 0.000 1.007 607 F CB 1.217 40.270 39.000 0.087 0.000 1.454 607 F HN -0.397 nan 8.300 nan 0.000 0.518 608 S N -0.146 115.816 115.700 0.436 0.000 2.541 608 S HA 0.486 4.956 4.470 -0.000 0.000 0.271 608 S C 0.314 175.114 174.600 0.333 0.000 1.133 608 S CA -0.743 57.632 58.200 0.293 0.000 0.876 608 S CB 0.978 64.282 63.200 0.173 0.000 1.105 608 S HN 0.633 nan 8.310 nan 0.000 0.470 609 L N 2.495 123.855 121.223 0.228 0.000 2.043 609 L HA -0.064 4.276 4.340 -0.000 0.000 0.212 609 L C 2.732 179.736 176.870 0.224 0.000 1.075 609 L CA 1.633 56.602 54.840 0.215 0.000 0.752 609 L CB -1.025 41.077 42.059 0.071 0.000 0.891 609 L HN 0.749 nan 8.230 nan 0.000 0.432 610 S N -0.290 115.502 115.700 0.152 0.000 2.356 610 S HA -0.128 4.341 4.470 -0.000 0.000 0.223 610 S C 2.013 176.694 174.600 0.135 0.000 1.032 610 S CA 1.191 59.457 58.200 0.111 0.000 1.005 610 S CB -0.116 63.124 63.200 0.066 0.000 0.867 610 S HN 0.182 nan 8.310 nan 0.000 0.449 611 V N 0.762 120.781 119.914 0.175 0.000 2.255 611 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 611 V C 2.001 178.216 176.094 0.202 0.000 1.051 611 V CA 2.300 64.711 62.300 0.185 0.000 1.018 611 V CB -0.990 30.976 31.823 0.238 0.000 0.641 611 V HN 0.640 nan 8.190 nan 0.000 0.445 612 Y N 0.930 121.318 120.300 0.147 0.000 2.128 612 Y HA -0.318 4.232 4.550 -0.000 0.000 0.284 612 Y C 2.745 178.704 175.900 0.097 0.000 1.154 612 Y CA 2.142 60.293 58.100 0.084 0.000 1.149 612 Y CB -0.463 38.057 38.460 0.099 0.000 0.976 612 Y HN 0.309 nan 8.280 nan 0.000 0.505 613 Q N -0.144 119.765 119.800 0.182 0.000 2.082 613 Q HA -0.343 3.997 4.340 -0.000 0.000 0.211 613 Q C 2.261 178.275 176.000 0.024 0.000 1.002 613 Q CA 2.296 58.153 55.803 0.091 0.000 0.868 613 Q CB -0.333 28.454 28.738 0.081 0.000 0.931 613 Q HN 0.271 nan 8.270 nan 0.000 0.414 614 K N 0.556 120.979 120.400 0.039 0.000 2.044 614 K HA -0.170 4.150 4.320 -0.000 0.000 0.210 614 K C 1.954 178.624 176.600 0.116 0.000 1.049 614 K CA 1.644 57.984 56.287 0.088 0.000 0.927 614 K CB -0.141 32.407 32.500 0.080 0.000 0.713 614 K HN 0.166 nan 8.250 nan 0.000 0.443 615 M N 0.473 120.066 119.600 -0.012 0.000 2.115 615 M HA -0.248 4.232 4.480 -0.000 0.000 0.258 615 M C 2.059 178.329 176.300 -0.050 0.000 1.071 615 M CA 1.955 57.219 55.300 -0.060 0.000 1.100 615 M CB -0.627 31.843 32.600 -0.215 0.000 1.292 615 M HN 0.073 nan 8.290 nan 0.000 0.415 616 K N -0.482 119.821 120.400 -0.161 0.000 2.211 616 K HA -0.182 4.138 4.320 -0.000 0.000 0.204 616 K C 1.824 178.464 176.600 0.066 0.000 1.047 616 K CA 1.271 57.526 56.287 -0.053 0.000 0.935 616 K CB -0.400 32.070 32.500 -0.050 0.000 0.728 616 K HN 0.194 nan 8.250 nan 0.000 0.452 617 F N 2.931 122.847 119.950 -0.056 0.000 2.113 617 F HA -0.147 4.380 4.527 -0.000 0.000 0.297 617 F C 1.839 177.630 175.800 -0.014 0.000 1.103 617 F CA 1.278 59.259 58.000 -0.032 0.000 1.248 617 F CB -0.287 38.702 39.000 -0.019 0.000 0.999 617 F HN 0.036 nan 8.300 nan 0.000 0.475 618 N N 0.445 119.154 118.700 0.016 0.000 2.084 618 N HA -0.161 4.579 4.740 -0.000 0.000 0.190 618 N C 2.087 177.577 175.510 -0.033 0.000 1.030 618 N CA 1.856 54.877 53.050 -0.048 0.000 0.849 618 N CB -0.816 37.705 38.487 0.057 0.000 1.012 618 N HN 0.234 nan 8.380 nan 0.000 0.423 619 V N 1.939 121.875 119.914 0.036 0.000 2.332 619 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 619 V C 2.536 178.667 176.094 0.063 0.000 1.055 619 V CA 1.849 64.216 62.300 0.111 0.000 1.038 619 V CB -1.019 30.872 31.823 0.113 0.000 0.651 619 V HN 0.301 nan 8.190 nan 0.000 0.450 620 A N -0.893 121.869 122.820 -0.097 0.000 1.972 620 A HA -0.170 4.150 4.320 -0.000 0.000 0.219 620 A C 2.167 179.552 177.584 -0.331 0.000 1.169 620 A CA 1.757 53.610 52.037 -0.306 0.000 0.635 620 A CB -0.395 18.441 19.000 -0.272 0.000 0.810 620 A HN 0.411 nan 8.150 nan 0.000 0.446 621 M N -1.954 117.464 119.600 -0.302 0.000 2.447 621 M HA 0.109 4.589 4.480 -0.000 0.000 0.264 621 M C 1.563 177.824 176.300 -0.064 0.000 1.095 621 M CA 1.123 56.263 55.300 -0.266 0.000 1.125 621 M CB -0.841 31.521 32.600 -0.397 0.000 1.389 621 M HN 0.823 nan 8.290 nan 0.000 0.459 622 G N 1.831 110.655 108.800 0.039 0.000 2.134 622 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.209 622 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.209 622 G C 0.213 175.185 174.900 0.121 0.000 0.993 622 G CA 0.373 45.571 45.100 0.164 0.000 0.669 622 G HN 0.537 nan 8.290 nan 0.000 0.519 623 I N -1.734 118.874 120.570 0.064 0.000 3.217 623 I HA 0.909 5.079 4.170 -0.000 0.000 0.308 623 I C 0.932 177.104 176.117 0.091 0.000 1.091 623 I CA -1.036 60.299 61.300 0.058 0.000 1.013 623 I CB 1.234 39.244 38.000 0.016 0.000 1.250 623 I HN 0.193 nan 8.210 nan 0.000 0.496 624 G N 0.962 109.814 108.800 0.087 0.000 2.432 624 G HA2 0.310 4.270 3.960 -0.000 0.000 0.239 624 G HA3 0.310 4.270 3.960 -0.000 0.000 0.239 624 G C 0.969 175.942 174.900 0.122 0.000 1.291 624 G CA -0.036 45.134 45.100 0.117 0.000 0.863 624 G HN 0.893 nan 8.290 nan 0.000 0.560 625 V N 1.893 121.909 119.914 0.171 0.000 2.295 625 V HA -0.054 4.066 4.120 -0.000 0.000 0.246 625 V C 1.574 177.741 176.094 0.121 0.000 1.049 625 V CA 1.071 63.465 62.300 0.156 0.000 1.024 625 V CB -0.981 30.963 31.823 0.203 0.000 0.648 625 V HN 0.487 nan 8.190 nan 0.000 0.447 626 L N 2.252 123.541 121.223 0.111 0.000 2.404 626 L HA 0.465 4.805 4.340 -0.000 0.000 0.277 626 L C -0.623 176.264 176.870 0.028 0.000 1.184 626 L CA 0.124 54.992 54.840 0.047 0.000 1.013 626 L CB -0.566 41.467 42.059 -0.044 0.000 1.318 626 L HN 0.392 nan 8.230 nan 0.000 0.435 627 D N 0.000 120.429 120.400 0.048 0.000 6.856 627 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 627 D CA 0.000 54.025 54.000 0.042 0.000 0.868 627 D CB 0.000 40.833 40.800 0.054 0.000 0.688 627 D HN 0.000 nan 8.370 nan 0.000 0.683