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_K 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 0.000 176.640 176.600 0.066 0.000 0.988 266 K CA 0.000 56.319 56.287 0.053 0.000 0.838 266 K CB 0.000 32.526 32.500 0.044 0.000 1.064 267 Q N 2.595 122.441 119.800 0.077 0.000 2.259 267 Q HA 0.379 4.718 4.340 -0.000 0.000 0.246 267 Q C -0.439 175.647 176.000 0.144 0.000 0.920 267 Q CA -0.487 55.378 55.803 0.103 0.000 0.895 267 Q CB 1.811 30.608 28.738 0.099 0.000 1.220 267 Q HN 0.201 nan 8.270 nan 0.000 0.439 268 V N 3.185 123.211 119.914 0.186 0.000 2.901 268 V HA 0.122 4.241 4.120 -0.000 0.000 0.307 268 V C -0.316 175.964 176.094 0.310 0.000 1.084 268 V CA 0.781 63.226 62.300 0.241 0.000 1.184 268 V CB 1.223 33.201 31.823 0.258 0.000 0.941 268 V HN 0.862 nan 8.190 nan 0.000 0.493 269 S N 6.316 122.186 115.700 0.284 0.000 2.423 269 S HA 0.231 4.701 4.470 -0.000 0.000 0.317 269 S C 0.301 175.107 174.600 0.343 0.000 1.065 269 S CA -0.620 57.753 58.200 0.289 0.000 1.111 269 S CB 0.154 63.473 63.200 0.199 0.000 0.968 269 S HN 0.748 nan 8.310 nan 0.000 0.474 270 W N 4.415 125.750 121.300 0.058 0.000 2.333 270 W HA -0.059 4.600 4.660 -0.000 0.000 0.316 270 W C 2.376 178.901 176.519 0.010 0.000 1.215 270 W CA 1.201 58.566 57.345 0.033 0.000 1.278 270 W CB -0.711 28.764 29.460 0.026 0.000 1.154 270 W HN 0.694 nan 8.180 nan 0.000 0.486 271 K N -0.015 120.549 120.400 0.275 0.000 2.059 271 K HA -0.262 4.057 4.320 -0.000 0.000 0.212 271 K C 2.015 178.695 176.600 0.135 0.000 1.050 271 K CA 2.022 58.406 56.287 0.162 0.000 0.927 271 K CB -0.697 31.877 32.500 0.123 0.000 0.714 271 K HN 0.008 nan 8.250 nan 0.000 0.447 272 L N 0.560 121.882 121.223 0.165 0.000 2.079 272 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 272 L C 2.202 179.166 176.870 0.155 0.000 1.081 272 L CA 1.237 56.216 54.840 0.232 0.000 0.752 272 L CB -0.351 41.883 42.059 0.292 0.000 0.896 272 L HN 0.093 nan 8.230 nan 0.000 0.433 273 V N -1.498 118.384 119.914 -0.054 0.000 2.343 273 V HA -0.310 3.810 4.120 -0.000 0.000 0.247 273 V C 2.394 178.345 176.094 -0.238 0.000 1.051 273 V CA 2.165 64.204 62.300 -0.436 0.000 1.036 273 V CB -1.107 30.395 31.823 -0.536 0.000 0.654 273 V HN 0.483 nan 8.190 nan 0.000 0.451 274 T N -0.452 114.053 114.554 -0.082 0.000 2.708 274 T HA -0.212 4.138 4.350 -0.000 0.000 0.266 274 T C 1.835 176.517 174.700 -0.030 0.000 1.037 274 T CA 1.741 63.814 62.100 -0.046 0.000 1.146 274 T CB -0.266 68.615 68.868 0.022 0.000 0.865 274 T HN 0.579 nan 8.240 nan 0.000 0.435 275 E N -0.052 120.175 120.200 0.045 0.000 2.065 275 E HA -0.226 4.124 4.350 -0.000 0.000 0.201 275 E C 1.978 178.599 176.600 0.035 0.000 1.016 275 E CA 1.651 58.102 56.400 0.085 0.000 0.818 275 E CB -0.322 29.497 29.700 0.199 0.000 0.749 275 E HN 0.568 nan 8.360 nan 0.000 0.453 276 Y N 0.919 121.141 120.300 -0.130 0.000 2.207 276 Y HA -0.242 4.308 4.550 -0.000 0.000 0.287 276 Y C 2.065 177.796 175.900 -0.283 0.000 1.156 276 Y CA 1.318 59.238 58.100 -0.300 0.000 1.182 276 Y CB -0.450 37.740 38.460 -0.449 0.000 0.979 276 Y HN 0.017 nan 8.280 nan 0.000 0.521 277 A N 0.342 122.966 122.820 -0.328 0.000 1.877 277 A HA -0.186 4.133 4.320 -0.000 0.000 0.216 277 A C 2.250 179.663 177.584 -0.286 0.000 1.186 277 A CA 2.021 53.854 52.037 -0.340 0.000 0.620 277 A CB -0.664 18.217 19.000 -0.198 0.000 0.822 277 A HN 0.473 nan 8.150 nan 0.000 0.443 278 M N -0.496 118.996 119.600 -0.180 0.000 2.086 278 M HA -0.105 4.374 4.480 -0.000 0.000 0.261 278 M C 1.971 178.189 176.300 -0.135 0.000 1.067 278 M CA 1.282 56.511 55.300 -0.119 0.000 1.116 278 M CB -1.403 31.167 32.600 -0.050 0.000 1.348 278 M HN 0.382 nan 8.290 nan 0.000 0.407 279 E N 0.184 120.289 120.200 -0.159 0.000 2.118 279 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 279 E C 1.852 178.342 176.600 -0.184 0.000 0.992 279 E CA 1.969 58.301 56.400 -0.113 0.000 0.804 279 E CB -0.436 29.216 29.700 -0.079 0.000 0.741 279 E HN 0.632 nan 8.360 nan 0.000 0.458 280 T N -2.162 112.151 114.554 -0.403 0.000 3.069 280 T HA 0.178 4.528 4.350 -0.000 0.000 0.252 280 T C 0.438 174.993 174.700 -0.242 0.000 1.053 280 T CA -0.305 61.582 62.100 -0.356 0.000 0.964 280 T CB 0.024 68.512 68.868 -0.634 0.000 1.005 280 T HN 0.008 nan 8.240 nan 0.000 0.532 281 K N 0.239 120.514 120.400 -0.208 0.000 3.451 281 K HA -0.167 4.153 4.320 -0.000 0.000 0.273 281 K C -0.302 176.210 176.600 -0.147 0.000 0.944 281 K CA 0.037 56.240 56.287 -0.140 0.000 0.734 281 K CB -2.280 30.168 32.500 -0.086 0.000 1.437 281 K HN 0.583 nan 8.250 nan 0.000 0.454 282 C N 2.297 121.480 119.300 -0.195 0.000 2.265 282 C HA 0.223 4.682 4.460 -0.000 0.000 0.332 282 C C 0.974 175.894 174.990 -0.117 0.000 1.248 282 C CA -0.151 58.768 59.018 -0.166 0.000 1.727 282 C CB -0.125 27.480 27.740 -0.225 0.000 2.348 282 C HN 0.634 nan 8.230 nan 0.000 0.519 283 D N 2.219 122.570 120.400 -0.082 0.000 2.440 283 D HA 0.135 4.774 4.640 -0.000 0.000 0.216 283 D C -0.123 176.148 176.300 -0.049 0.000 1.150 283 D CA 0.089 54.054 54.000 -0.059 0.000 0.832 283 D CB -0.053 40.722 40.800 -0.042 0.000 0.992 283 D HN 0.519 nan 8.370 nan 0.000 0.502 284 D N 1.022 121.389 120.400 -0.055 0.000 2.441 284 D HA 0.086 4.726 4.640 -0.000 0.000 0.231 284 D C 1.391 177.662 176.300 -0.048 0.000 1.073 284 D CA -0.502 53.471 54.000 -0.044 0.000 0.850 284 D CB 2.053 42.829 40.800 -0.040 0.000 1.062 284 D HN -0.177 nan 8.370 nan 0.000 0.524 285 V N 4.677 124.565 119.914 -0.043 0.000 2.252 285 V HA -0.286 3.834 4.120 -0.000 0.000 0.249 285 V C 2.630 178.700 176.094 -0.039 0.000 1.056 285 V CA 1.471 63.744 62.300 -0.045 0.000 1.022 285 V CB -0.552 31.248 31.823 -0.039 0.000 0.641 285 V HN 0.631 nan 8.190 nan 0.000 0.445 286 L N -1.022 120.181 121.223 -0.034 0.000 1.970 286 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 286 L C 2.535 179.387 176.870 -0.030 0.000 1.071 286 L CA 1.794 56.617 54.840 -0.029 0.000 0.751 286 L CB -0.744 41.299 42.059 -0.027 0.000 0.889 286 L HN 0.349 nan 8.230 nan 0.000 0.432 287 L N -0.026 121.177 121.223 -0.033 0.000 1.978 287 L HA -0.289 4.050 4.340 -0.000 0.000 0.218 287 L C 2.474 179.322 176.870 -0.036 0.000 1.075 287 L CA 1.921 56.741 54.840 -0.034 0.000 0.767 287 L CB -0.664 41.373 42.059 -0.037 0.000 0.890 287 L HN 0.154 nan 8.230 nan 0.000 0.434 288 L N -0.835 120.361 121.223 -0.045 0.000 1.978 288 L HA -0.260 4.079 4.340 -0.000 0.000 0.218 288 L C 2.419 179.258 176.870 -0.053 0.000 1.075 288 L CA 2.400 57.214 54.840 -0.044 0.000 0.767 288 L CB -1.034 40.972 42.059 -0.088 0.000 0.890 288 L HN 0.438 nan 8.230 nan 0.000 0.434 289 L N -0.201 121.002 121.223 -0.033 0.000 2.043 289 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 289 L C 2.308 179.175 176.870 -0.005 0.000 1.075 289 L CA 2.244 57.104 54.840 0.033 0.000 0.752 289 L CB -1.289 40.802 42.059 0.054 0.000 0.891 289 L HN 0.402 nan 8.230 nan 0.000 0.432 290 G N -0.147 108.631 108.800 -0.037 0.000 2.421 290 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.216 290 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.216 290 G C 1.451 176.266 174.900 -0.143 0.000 1.171 290 G CA 1.149 46.210 45.100 -0.065 0.000 0.775 290 G HN 0.567 nan 8.290 nan 0.000 0.543 291 M N -1.437 118.065 119.600 -0.164 0.000 2.419 291 M HA 0.262 4.742 4.480 -0.000 0.000 0.264 291 M C 2.290 178.124 176.300 -0.777 0.000 1.082 291 M CA 0.865 55.986 55.300 -0.299 0.000 1.119 291 M CB -0.261 32.279 32.600 -0.100 0.000 1.398 291 M HN 0.143 nan 8.290 nan 0.000 0.453 292 Y N 1.658 121.453 120.300 -0.840 0.000 2.544 292 Y HA 0.185 4.735 4.550 -0.000 0.000 0.286 292 Y C 1.769 177.126 175.900 -0.905 0.000 1.141 292 Y CA 0.747 58.104 58.100 -1.239 0.000 1.299 292 Y CB 0.095 37.979 38.460 -0.960 0.000 1.030 292 Y HN 0.166 nan 8.280 nan 0.000 0.543 293 L N -0.565 120.360 121.223 -0.497 0.000 2.341 293 L HA -0.068 4.272 4.340 -0.000 0.000 0.214 293 L C 1.698 178.278 176.870 -0.482 0.000 1.115 293 L CA 0.790 55.426 54.840 -0.340 0.000 0.820 293 L CB -0.178 41.798 42.059 -0.139 0.000 0.944 293 L HN 0.211 nan 8.230 nan 0.000 0.452 294 E N -0.178 119.730 120.200 -0.487 0.000 2.347 294 E HA -0.129 4.221 4.350 -0.000 0.000 0.196 294 E C 1.350 177.818 176.600 -0.221 0.000 1.008 294 E CA 0.664 56.893 56.400 -0.285 0.000 0.852 294 E CB 0.103 29.714 29.700 -0.147 0.000 0.783 294 E HN 0.370 nan 8.360 nan 0.000 0.505 295 F N 1.483 121.062 119.950 -0.619 0.000 2.811 295 F HA 0.024 4.551 4.527 -0.000 0.000 0.301 295 F C 2.279 177.795 175.800 -0.473 0.000 1.151 295 F CA 0.294 57.775 58.000 -0.864 0.000 1.412 295 F CB -0.587 37.912 39.000 -0.836 0.000 1.113 295 F HN 0.107 nan 8.300 nan 0.000 0.579 296 Q N -0.706 118.904 119.800 -0.317 0.000 2.212 296 Q HA -0.101 4.239 4.340 -0.000 0.000 0.199 296 Q C 0.270 176.246 176.000 -0.041 0.000 0.950 296 Q CA 0.888 56.522 55.803 -0.281 0.000 0.863 296 Q CB -0.454 28.062 28.738 -0.369 0.000 0.944 296 Q HN 0.205 nan 8.270 nan 0.000 0.465 297 Y N 2.687 123.133 120.300 0.244 0.000 2.220 297 Y HA 0.108 4.658 4.550 -0.000 0.000 0.347 297 Y C 0.954 177.273 175.900 0.699 0.000 1.311 297 Y CA -1.152 57.170 58.100 0.371 0.000 1.593 297 Y CB 0.065 38.698 38.460 0.289 0.000 1.419 297 Y HN 0.145 nan 8.280 nan 0.000 0.614 298 S N 0.953 117.068 115.700 0.692 0.000 2.537 298 S HA 0.038 4.508 4.470 -0.000 0.000 0.286 298 S C 0.344 175.073 174.600 0.214 0.000 1.299 298 S CA -0.482 57.962 58.200 0.406 0.000 1.067 298 S CB -0.619 62.655 63.200 0.123 0.000 0.864 298 S HN 0.627 nan 8.310 nan 0.000 0.494 299 F N 0.766 120.477 119.950 -0.397 0.000 2.698 299 F HA 0.341 4.868 4.527 -0.000 0.000 0.295 299 F C 1.832 177.417 175.800 -0.359 0.000 1.124 299 F CA -0.385 57.185 58.000 -0.717 0.000 1.426 299 F CB -0.327 38.068 39.000 -1.008 0.000 1.120 299 F HN 0.461 nan 8.300 nan 0.000 0.583 300 E N 1.236 120.745 120.200 -1.152 0.000 2.085 300 E HA -0.104 4.245 4.350 -0.000 0.000 0.194 300 E C 1.353 177.716 176.600 -0.396 0.000 0.994 300 E CA 1.237 57.099 56.400 -0.897 0.000 0.801 300 E CB -0.149 29.107 29.700 -0.740 0.000 0.743 300 E HN 0.477 nan 8.360 nan 0.000 0.453 301 M N 0.279 119.738 119.600 -0.236 0.000 3.002 301 M HA 0.102 4.582 4.480 -0.000 0.000 0.398 301 M C -0.292 176.011 176.300 0.005 0.000 1.366 301 M CA -0.390 54.849 55.300 -0.102 0.000 0.824 301 M CB 0.410 32.959 32.600 -0.085 0.000 1.414 301 M HN -0.015 nan 8.290 nan 0.000 0.501 302 C N 2.168 121.505 119.300 0.061 0.000 2.663 302 C HA 0.172 4.631 4.460 -0.000 0.000 0.398 302 C C 1.830 176.926 174.990 0.176 0.000 1.356 302 C CA -0.264 58.883 59.018 0.216 0.000 1.629 302 C CB -0.895 27.100 27.740 0.426 0.000 2.402 302 C HN 0.748 nan 8.230 nan 0.000 0.598 303 L N 4.042 125.351 121.223 0.143 0.000 2.261 303 L HA -0.103 4.236 4.340 -0.000 0.000 0.216 303 L C 2.534 179.493 176.870 0.148 0.000 1.114 303 L CA 1.377 56.282 54.840 0.108 0.000 0.777 303 L CB -0.493 41.612 42.059 0.076 0.000 0.910 303 L HN 0.738 nan 8.230 nan 0.000 0.440 304 K N -1.037 119.498 120.400 0.225 0.000 2.487 304 K HA 0.023 4.343 4.320 -0.000 0.000 0.192 304 K C 1.620 178.460 176.600 0.401 0.000 1.027 304 K CA 0.347 56.796 56.287 0.270 0.000 1.054 304 K CB 0.157 32.772 32.500 0.191 0.000 0.824 304 K HN 0.415 nan 8.250 nan 0.000 0.510 305 C N -0.208 119.284 119.300 0.319 0.000 2.406 305 C HA 0.071 4.530 4.460 -0.000 0.000 0.343 305 C C 2.302 177.335 174.990 0.073 0.000 1.397 305 C CA -0.448 58.716 59.018 0.243 0.000 2.069 305 C CB -0.446 27.415 27.740 0.202 0.000 2.374 305 C HN 0.498 nan 8.230 nan 0.000 0.545 306 I N 0.193 120.797 120.570 0.057 0.000 2.567 306 I HA -0.043 4.127 4.170 -0.000 0.000 0.257 306 I C 1.857 177.976 176.117 0.002 0.000 1.184 306 I CA 1.997 63.299 61.300 0.003 0.000 1.451 306 I CB -0.514 37.487 38.000 0.002 0.000 1.089 306 I HN 0.021 nan 8.210 nan 0.000 0.441 307 K N 1.347 121.774 120.400 0.047 0.000 2.352 307 K HA 0.164 4.483 4.320 -0.000 0.000 0.194 307 K C 0.085 176.717 176.600 0.054 0.000 1.038 307 K CA 0.065 56.381 56.287 0.049 0.000 1.023 307 K CB -0.015 32.530 32.500 0.076 0.000 0.840 307 K HN 0.404 nan 8.250 nan 0.000 0.519 308 K N 1.473 121.912 120.400 0.065 0.000 5.294 308 K HA -0.226 4.093 4.320 -0.000 0.000 0.344 308 K C 0.068 176.859 176.600 0.318 0.000 0.909 308 K CA 0.576 56.895 56.287 0.054 0.000 1.081 308 K CB -0.692 31.572 32.500 -0.394 0.000 1.814 308 K HN 0.312 nan 8.250 nan 0.000 0.407 309 E N 0.680 121.141 120.200 0.435 0.000 2.279 309 E HA 0.016 4.365 4.350 -0.000 0.000 0.199 309 E C -0.075 176.671 176.600 0.243 0.000 0.893 309 E CA 0.046 56.613 56.400 0.279 0.000 0.978 309 E CB 0.278 30.085 29.700 0.179 0.000 0.964 309 E HN 0.292 nan 8.360 nan 0.000 0.486 310 Q N 1.094 121.007 119.800 0.189 0.000 2.372 310 Q HA 0.201 4.541 4.340 -0.000 0.000 0.259 310 Q C -2.152 173.620 176.000 -0.380 0.000 0.993 310 Q CA -2.022 53.787 55.803 0.011 0.000 0.854 310 Q CB 1.335 30.121 28.738 0.081 0.000 1.231 310 Q HN 0.024 nan 8.270 nan 0.000 0.462 311 P HA -0.172 nan 4.420 nan 0.000 0.218 311 P C 1.081 178.180 177.300 -0.336 0.000 1.148 311 P CA 1.342 63.943 63.100 -0.832 0.000 0.822 311 P CB 0.336 31.890 31.700 -0.243 0.000 0.784 312 S N -2.850 112.846 115.700 -0.007 0.000 2.555 312 S HA -0.133 4.336 4.470 -0.000 0.000 0.230 312 S C 1.684 176.619 174.600 0.558 0.000 0.978 312 S CA 0.912 59.292 58.200 0.300 0.000 0.934 312 S CB -0.955 62.362 63.200 0.196 0.000 0.766 312 S HN 0.276 nan 8.310 nan 0.000 0.533 313 H N 1.094 120.296 119.070 0.221 0.000 2.317 313 H HA 0.147 4.703 4.556 -0.000 0.000 0.291 313 H C 1.740 177.203 175.328 0.226 0.000 0.999 313 H CA 0.836 57.103 56.048 0.366 0.000 1.336 313 H CB -0.698 29.242 29.762 0.296 0.000 1.485 313 H HN 0.391 nan 8.280 nan 0.000 0.597 314 Y N 0.640 120.994 120.300 0.090 0.000 2.483 314 Y HA 0.136 4.685 4.550 -0.000 0.000 0.291 314 Y C 1.544 177.375 175.900 -0.115 0.000 1.143 314 Y CA 0.621 58.690 58.100 -0.052 0.000 1.289 314 Y CB -0.530 37.972 38.460 0.069 0.000 0.983 314 Y HN 0.080 nan 8.280 nan 0.000 0.556 315 K N -0.935 119.498 120.400 0.054 0.000 2.361 315 K HA 0.044 4.364 4.320 -0.000 0.000 0.196 315 K C 0.201 176.489 176.600 -0.520 0.000 1.039 315 K CA 0.831 56.993 56.287 -0.209 0.000 1.001 315 K CB -0.017 32.189 32.500 -0.490 0.000 0.795 315 K HN 0.465 nan 8.250 nan 0.000 0.495 316 Y N -2.215 118.024 120.300 -0.103 0.000 2.425 316 Y HA 0.100 4.650 4.550 -0.000 0.000 0.261 316 Y C 1.855 177.400 175.900 -0.591 0.000 1.084 316 Y CA -0.456 57.535 58.100 -0.183 0.000 1.248 316 Y CB -0.193 38.329 38.460 0.103 0.000 1.270 316 Y HN 0.120 nan 8.280 nan 0.000 0.524 317 H N 1.502 119.999 119.070 -0.955 0.000 2.280 317 H HA -0.285 4.271 4.556 -0.000 0.000 0.294 317 H C 2.242 177.299 175.328 -0.453 0.000 1.064 317 H CA 2.129 57.578 56.048 -0.997 0.000 1.208 317 H CB 0.059 29.440 29.762 -0.634 0.000 1.365 317 H HN 0.406 nan 8.280 nan 0.000 0.511 318 E N 0.468 120.530 120.200 -0.231 0.000 2.197 318 E HA -0.313 4.036 4.350 -0.000 0.000 0.205 318 E C 2.264 178.587 176.600 -0.461 0.000 1.029 318 E CA 2.099 58.216 56.400 -0.471 0.000 0.828 318 E CB -0.154 29.440 29.700 -0.177 0.000 0.737 318 E HN 0.465 nan 8.360 nan 0.000 0.464 319 K N -1.039 119.191 120.400 -0.284 0.000 2.167 319 K HA -0.113 4.207 4.320 -0.000 0.000 0.203 319 K C 1.524 177.902 176.600 -0.369 0.000 1.052 319 K CA 1.128 57.239 56.287 -0.293 0.000 0.956 319 K CB 0.078 32.442 32.500 -0.227 0.000 0.735 319 K HN 0.317 nan 8.250 nan 0.000 0.451 320 H N -1.264 117.719 119.070 -0.146 0.000 2.586 320 H HA -0.028 4.528 4.556 -0.000 0.000 0.273 320 H C 1.108 176.382 175.328 -0.091 0.000 0.997 320 H CA 0.104 56.095 56.048 -0.094 0.000 1.177 320 H CB 0.269 29.973 29.762 -0.097 0.000 1.471 320 H HN 0.271 nan 8.280 nan 0.000 0.538 321 Y N 2.101 122.352 120.300 -0.082 0.000 2.151 321 Y HA -0.312 4.238 4.550 -0.000 0.000 0.284 321 Y C 2.447 178.330 175.900 -0.027 0.000 1.166 321 Y CA 1.812 59.913 58.100 0.002 0.000 1.163 321 Y CB -0.136 38.177 38.460 -0.245 0.000 0.974 321 Y HN 0.155 nan 8.280 nan 0.000 0.511 322 A N 0.379 123.187 122.820 -0.019 0.000 1.845 322 A HA -0.267 4.053 4.320 -0.000 0.000 0.215 322 A C 2.288 179.839 177.584 -0.054 0.000 1.195 322 A CA 1.952 53.963 52.037 -0.044 0.000 0.616 322 A CB -1.248 17.767 19.000 0.024 0.000 0.832 322 A HN 0.702 nan 8.150 nan 0.000 0.443 323 N N -0.196 118.520 118.700 0.027 0.000 2.244 323 N HA -0.080 4.660 4.740 -0.000 0.000 0.183 323 N C 1.846 177.415 175.510 0.098 0.000 1.016 323 N CA 0.899 54.021 53.050 0.121 0.000 0.866 323 N CB -0.155 38.490 38.487 0.263 0.000 0.980 323 N HN 0.408 nan 8.380 nan 0.000 0.430 324 A N 0.762 123.536 122.820 -0.077 0.000 2.070 324 A HA -0.024 4.296 4.320 -0.000 0.000 0.220 324 A C 2.198 179.723 177.584 -0.098 0.000 1.159 324 A CA 1.538 53.429 52.037 -0.244 0.000 0.656 324 A CB -0.492 18.242 19.000 -0.443 0.000 0.800 324 A HN 0.468 nan 8.150 nan 0.000 0.453 325 A N 0.460 123.199 122.820 -0.136 0.000 1.832 325 A HA 0.019 4.339 4.320 -0.000 0.000 0.214 325 A C 1.924 179.514 177.584 0.011 0.000 1.204 325 A CA 1.397 53.365 52.037 -0.115 0.000 0.606 325 A CB -0.539 18.350 19.000 -0.186 0.000 0.849 325 A HN 0.362 nan 8.150 nan 0.000 0.445 326 I N -0.885 119.714 120.570 0.048 0.000 2.236 326 I HA -0.261 3.909 4.170 -0.000 0.000 0.249 326 I C 2.346 178.537 176.117 0.123 0.000 1.102 326 I CA 1.492 62.843 61.300 0.084 0.000 1.365 326 I CB -1.716 36.349 38.000 0.109 0.000 1.051 326 I HN 0.405 nan 8.210 nan 0.000 0.420 327 F N 2.132 122.086 119.950 0.006 0.000 2.065 327 F HA -0.241 4.286 4.527 -0.000 0.000 0.298 327 F C 2.548 178.327 175.800 -0.034 0.000 1.112 327 F CA 1.959 59.961 58.000 0.003 0.000 1.212 327 F CB -0.364 38.679 39.000 0.071 0.000 0.975 327 F HN 0.067 nan 8.300 nan 0.000 0.476 328 A N -0.971 121.921 122.820 0.120 0.000 2.186 328 A HA -0.162 4.157 4.320 -0.000 0.000 0.219 328 A C 1.236 178.780 177.584 -0.067 0.000 1.159 328 A CA 1.874 53.904 52.037 -0.011 0.000 0.680 328 A CB -0.675 18.323 19.000 -0.004 0.000 0.787 328 A HN 0.500 nan 8.150 nan 0.000 0.467 329 D N -1.048 119.319 120.400 -0.055 0.000 2.501 329 D HA 0.193 4.833 4.640 -0.000 0.000 0.224 329 D C -0.029 176.229 176.300 -0.071 0.000 1.202 329 D CA 0.148 54.119 54.000 -0.048 0.000 0.829 329 D CB 0.418 41.212 40.800 -0.009 0.000 1.023 329 D HN 0.219 nan 8.370 nan 0.000 0.499 330 S N 0.117 115.729 115.700 -0.147 0.000 2.654 330 S HA 0.294 4.763 4.470 -0.000 0.000 0.283 330 S C 0.885 175.380 174.600 -0.177 0.000 1.180 330 S CA -0.489 57.621 58.200 -0.150 0.000 1.021 330 S CB 1.188 64.261 63.200 -0.211 0.000 1.018 330 S HN -0.074 nan 8.310 nan 0.000 0.532 331 K N 1.823 122.155 120.400 -0.113 0.000 2.399 331 K HA 0.292 4.612 4.320 -0.000 0.000 0.204 331 K C -0.238 176.298 176.600 -0.108 0.000 1.023 331 K CA -0.134 56.093 56.287 -0.100 0.000 1.127 331 K CB 0.168 32.639 32.500 -0.047 0.000 0.856 331 K HN 0.338 nan 8.250 nan 0.000 0.514 332 N N 1.177 119.783 118.700 -0.156 0.000 2.365 332 N HA 0.051 4.791 4.740 -0.000 0.000 0.257 332 N C 0.509 175.838 175.510 -0.302 0.000 1.287 332 N CA -0.011 52.944 53.050 -0.157 0.000 0.882 332 N CB 0.854 39.312 38.487 -0.048 0.000 1.250 332 N HN 0.167 nan 8.380 nan 0.000 0.507 333 Q N 0.954 120.519 119.800 -0.392 0.000 2.133 333 Q HA -0.182 4.158 4.340 -0.000 0.000 0.208 333 Q C 1.772 177.620 176.000 -0.253 0.000 0.991 333 Q CA 1.684 57.166 55.803 -0.534 0.000 0.867 333 Q CB 0.107 28.492 28.738 -0.588 0.000 0.911 333 Q HN 0.298 nan 8.270 nan 0.000 0.417 334 K N -0.504 119.787 120.400 -0.181 0.000 2.186 334 K HA -0.038 4.282 4.320 -0.000 0.000 0.202 334 K C 1.891 178.412 176.600 -0.132 0.000 1.052 334 K CA 1.141 57.359 56.287 -0.116 0.000 0.965 334 K CB 0.271 32.722 32.500 -0.082 0.000 0.746 334 K HN 0.082 nan 8.250 nan 0.000 0.457 335 T N 1.342 115.802 114.554 -0.157 0.000 2.867 335 T HA -0.054 4.296 4.350 -0.000 0.000 0.268 335 T C 1.707 176.220 174.700 -0.310 0.000 1.057 335 T CA 0.994 63.015 62.100 -0.131 0.000 1.136 335 T CB -0.023 68.821 68.868 -0.039 0.000 0.874 335 T HN 0.161 nan 8.240 nan 0.000 0.466 336 I N 0.462 120.697 120.570 -0.558 0.000 2.235 336 I HA -0.122 4.048 4.170 -0.000 0.000 0.241 336 I C 2.511 178.398 176.117 -0.383 0.000 1.085 336 I CA 0.699 61.471 61.300 -0.879 0.000 1.378 336 I CB -0.378 37.079 38.000 -0.905 0.000 1.076 336 I HN 0.264 nan 8.210 nan 0.000 0.415 337 C N 0.344 119.517 119.300 -0.211 0.000 2.403 337 C HA -0.165 4.294 4.460 -0.000 0.000 0.282 337 C C 2.814 177.738 174.990 -0.110 0.000 1.297 337 C CA 0.678 59.612 59.018 -0.140 0.000 1.785 337 C CB -1.040 26.657 27.740 -0.072 0.000 1.963 337 C HN 0.524 nan 8.230 nan 0.000 0.507 338 Q N 0.538 120.281 119.800 -0.095 0.000 1.965 338 Q HA -0.208 4.131 4.340 -0.000 0.000 0.200 338 Q C 2.212 178.205 176.000 -0.012 0.000 0.981 338 Q CA 1.599 57.377 55.803 -0.041 0.000 0.834 338 Q CB -0.767 27.961 28.738 -0.016 0.000 0.900 338 Q HN 0.761 nan 8.270 nan 0.000 0.426 339 Q N -0.397 119.418 119.800 0.025 0.000 2.248 339 Q HA -0.188 4.152 4.340 -0.000 0.000 0.208 339 Q C 1.657 177.682 176.000 0.042 0.000 0.984 339 Q CA 1.511 57.369 55.803 0.091 0.000 0.875 339 Q CB -0.019 28.871 28.738 0.253 0.000 0.910 339 Q HN 0.374 nan 8.270 nan 0.000 0.433 340 A N -0.585 122.224 122.820 -0.018 0.000 1.832 340 A HA -0.100 4.220 4.320 -0.000 0.000 0.214 340 A C 2.146 179.698 177.584 -0.052 0.000 1.204 340 A CA 1.307 53.313 52.037 -0.051 0.000 0.606 340 A CB -0.809 18.118 19.000 -0.122 0.000 0.849 340 A HN 0.266 nan 8.150 nan 0.000 0.445 341 V N 0.973 120.851 119.914 -0.060 0.000 2.332 341 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 341 V C 2.108 178.185 176.094 -0.028 0.000 1.055 341 V CA 2.462 64.731 62.300 -0.052 0.000 1.038 341 V CB -1.031 30.763 31.823 -0.048 0.000 0.651 341 V HN 0.493 nan 8.190 nan 0.000 0.450 342 D N -0.344 120.050 120.400 -0.011 0.000 2.221 342 D HA -0.124 4.515 4.640 -0.000 0.000 0.204 342 D C 2.249 178.552 176.300 0.004 0.000 0.982 342 D CA 1.609 55.612 54.000 0.004 0.000 0.857 342 D CB -0.182 40.631 40.800 0.022 0.000 0.934 342 D HN 0.411 nan 8.370 nan 0.000 0.475 343 T N -0.679 113.875 114.554 0.000 0.000 2.937 343 T HA -0.012 4.337 4.350 -0.000 0.000 0.260 343 T C 2.074 176.765 174.700 -0.015 0.000 1.051 343 T CA 0.262 62.361 62.100 -0.000 0.000 1.141 343 T CB 0.008 68.880 68.868 0.006 0.000 0.879 343 T HN -0.034 nan 8.240 nan 0.000 0.459 344 V N 1.667 121.563 119.914 -0.031 0.000 2.759 344 V HA -0.027 4.093 4.120 -0.000 0.000 0.256 344 V C 2.186 178.263 176.094 -0.029 0.000 1.080 344 V CA 1.242 63.517 62.300 -0.042 0.000 1.101 344 V CB -0.590 31.194 31.823 -0.065 0.000 0.698 344 V HN 0.447 nan 8.190 nan 0.000 0.477 345 L N -0.437 120.774 121.223 -0.020 0.000 2.221 345 L HA 0.101 4.441 4.340 -0.000 0.000 0.202 345 L C 2.712 179.579 176.870 -0.006 0.000 1.074 345 L CA 1.096 55.930 54.840 -0.011 0.000 0.795 345 L CB -0.768 41.288 42.059 -0.005 0.000 0.960 345 L HN 0.306 nan 8.230 nan 0.000 0.458 346 A N 0.604 123.422 122.820 -0.003 0.000 1.978 346 A HA -0.271 4.048 4.320 -0.000 0.000 0.220 346 A C 2.246 179.828 177.584 -0.002 0.000 1.170 346 A CA 2.138 54.175 52.037 0.000 0.000 0.636 346 A CB -0.345 18.657 19.000 0.004 0.000 0.810 346 A HN 0.243 nan 8.150 nan 0.000 0.448 347 K N 0.339 120.735 120.400 -0.006 0.000 1.984 347 K HA -0.064 4.256 4.320 -0.000 0.000 0.209 347 K C 1.898 178.493 176.600 -0.007 0.000 1.046 347 K CA 1.933 58.216 56.287 -0.007 0.000 0.934 347 K CB -0.379 32.114 32.500 -0.011 0.000 0.717 347 K HN 0.375 nan 8.250 nan 0.000 0.438 348 K N 0.150 120.544 120.400 -0.009 0.000 2.113 348 K HA -0.224 4.095 4.320 -0.000 0.000 0.208 348 K C 2.255 178.853 176.600 -0.003 0.000 1.047 348 K CA 1.584 57.867 56.287 -0.007 0.000 0.928 348 K CB -0.214 32.282 32.500 -0.008 0.000 0.716 348 K HN 0.035 nan 8.250 nan 0.000 0.446 349 R N 1.368 121.866 120.500 -0.003 0.000 2.083 349 R HA -0.120 4.220 4.340 -0.000 0.000 0.237 349 R C 1.984 178.282 176.300 -0.004 0.000 1.137 349 R CA 1.547 57.645 56.100 -0.003 0.000 0.951 349 R CB -0.807 29.492 30.300 -0.001 0.000 0.851 349 R HN -0.003 nan 8.270 nan 0.000 0.434 350 V N 1.054 120.966 119.914 -0.004 0.000 2.358 350 V HA -0.183 3.937 4.120 -0.000 0.000 0.246 350 V C 1.715 177.806 176.094 -0.005 0.000 1.047 350 V CA 2.133 64.430 62.300 -0.004 0.000 1.035 350 V CB -0.637 31.184 31.823 -0.003 0.000 0.658 350 V HN 0.290 nan 8.190 nan 0.000 0.452 351 D N 0.783 121.181 120.400 -0.004 0.000 2.182 351 D HA -0.116 4.524 4.640 -0.000 0.000 0.201 351 D C 2.297 178.596 176.300 -0.001 0.000 0.986 351 D CA 1.745 55.743 54.000 -0.003 0.000 0.847 351 D CB -0.188 40.611 40.800 -0.003 0.000 0.942 351 D HN 0.615 nan 8.370 nan 0.000 0.467 352 S N -1.011 114.689 115.700 -0.001 0.000 2.603 352 S HA 0.089 4.559 4.470 -0.000 0.000 0.220 352 S C 1.626 176.217 174.600 -0.015 0.000 0.967 352 S CA 0.064 58.262 58.200 -0.003 0.000 0.920 352 S CB 0.036 63.233 63.200 -0.006 0.000 0.773 352 S HN 0.208 nan 8.310 nan 0.000 0.529 353 L N -0.437 120.778 121.223 -0.013 0.000 2.781 353 L HA 0.341 4.681 4.340 -0.000 0.000 0.245 353 L C 2.093 178.954 176.870 -0.016 0.000 1.118 353 L CA 0.180 55.010 54.840 -0.017 0.000 0.918 353 L CB 0.236 42.287 42.059 -0.014 0.000 1.246 353 L HN 0.263 nan 8.230 nan 0.000 0.526 354 Q N -0.727 119.065 119.800 -0.013 0.000 2.342 354 Q HA 0.290 4.630 4.340 -0.000 0.000 0.261 354 Q C 0.345 176.336 176.000 -0.015 0.000 0.841 354 Q CA -0.047 55.748 55.803 -0.013 0.000 0.969 354 Q CB 1.375 30.107 28.738 -0.009 0.000 1.136 354 Q HN 0.298 nan 8.270 nan 0.000 0.528 355 L N 2.102 123.317 121.223 -0.013 0.000 2.439 355 L HA 0.254 4.593 4.340 -0.000 0.000 0.261 355 L C 0.664 177.522 176.870 -0.022 0.000 1.153 355 L CA -0.446 54.384 54.840 -0.016 0.000 0.808 355 L CB 0.826 42.877 42.059 -0.013 0.000 1.126 355 L HN 0.106 nan 8.230 nan 0.000 0.460 356 T N -1.989 112.547 114.554 -0.031 0.000 2.904 356 T HA 0.208 4.557 4.350 -0.000 0.000 0.290 356 T C 1.128 175.809 174.700 -0.032 0.000 1.018 356 T CA -0.739 61.334 62.100 -0.046 0.000 1.075 356 T CB 1.016 69.846 68.868 -0.063 0.000 0.986 356 T HN 0.494 nan 8.240 nan 0.000 0.523 357 R N 0.616 121.091 120.500 -0.041 0.000 2.211 357 R HA -0.158 4.182 4.340 -0.000 0.000 0.240 357 R C 2.135 178.473 176.300 0.063 0.000 1.144 357 R CA 1.709 57.833 56.100 0.039 0.000 0.992 357 R CB -0.198 30.056 30.300 -0.076 0.000 0.869 357 R HN 0.873 nan 8.270 nan 0.000 0.462 358 E N 0.898 121.056 120.200 -0.069 0.000 2.122 358 E HA -0.123 4.227 4.350 -0.000 0.000 0.190 358 E C 1.731 178.250 176.600 -0.136 0.000 0.977 358 E CA 0.420 56.742 56.400 -0.129 0.000 0.820 358 E CB 0.217 29.822 29.700 -0.158 0.000 0.770 358 E HN 0.298 nan 8.360 nan 0.000 0.462 359 Q N -0.308 119.438 119.800 -0.090 0.000 2.291 359 Q HA -0.149 4.191 4.340 -0.000 0.000 0.206 359 Q C 1.961 177.906 176.000 -0.092 0.000 0.976 359 Q CA 1.307 57.062 55.803 -0.079 0.000 0.875 359 Q CB 0.039 28.749 28.738 -0.047 0.000 0.927 359 Q HN 0.428 nan 8.270 nan 0.000 0.450 360 M N -0.537 119.012 119.600 -0.086 0.000 2.248 360 M HA -0.067 4.413 4.480 -0.000 0.000 0.265 360 M C 1.967 178.085 176.300 -0.304 0.000 1.079 360 M CA 0.676 55.909 55.300 -0.111 0.000 1.150 360 M CB -0.052 32.571 32.600 0.038 0.000 1.366 360 M HN 0.173 nan 8.290 nan 0.000 0.433 361 L N 0.315 121.287 121.223 -0.419 0.000 2.275 361 L HA -0.112 4.227 4.340 -0.000 0.000 0.215 361 L C 1.784 178.259 176.870 -0.658 0.000 1.119 361 L CA 1.647 56.087 54.840 -0.667 0.000 0.790 361 L CB -0.766 40.916 42.059 -0.629 0.000 0.919 361 L HN 0.341 nan 8.230 nan 0.000 0.443 362 T N -0.213 114.094 114.554 -0.412 0.000 2.809 362 T HA -0.068 4.282 4.350 -0.000 0.000 0.260 362 T C 1.647 176.282 174.700 -0.109 0.000 1.039 362 T CA 0.948 62.878 62.100 -0.283 0.000 1.141 362 T CB -0.083 68.699 68.868 -0.144 0.000 0.869 362 T HN 0.290 nan 8.240 nan 0.000 0.437 363 N N 1.105 119.749 118.700 -0.094 0.000 2.289 363 N HA -0.049 4.691 4.740 -0.000 0.000 0.184 363 N C 1.960 177.468 175.510 -0.004 0.000 1.016 363 N CA 0.696 53.727 53.050 -0.031 0.000 0.872 363 N CB -0.218 38.247 38.487 -0.038 0.000 0.973 363 N HN 0.193 nan 8.380 nan 0.000 0.433 364 R N 0.089 120.565 120.500 -0.040 0.000 2.148 364 R HA 0.070 4.410 4.340 -0.000 0.000 0.223 364 R C 1.516 177.954 176.300 0.230 0.000 1.088 364 R CA 0.888 57.008 56.100 0.034 0.000 0.985 364 R CB -0.556 29.708 30.300 -0.060 0.000 0.880 364 R HN 0.021 nan 8.270 nan 0.000 0.451 365 F N 0.638 120.551 119.950 -0.062 0.000 2.187 365 F HA 0.078 4.605 4.527 -0.000 0.000 0.295 365 F C 1.765 177.555 175.800 -0.017 0.000 1.091 365 F CA 0.777 58.762 58.000 -0.025 0.000 1.308 365 F CB -0.681 38.334 39.000 0.025 0.000 1.030 365 F HN 0.090 nan 8.300 nan 0.000 0.487 366 N N 0.343 119.163 118.700 0.201 0.000 2.519 366 N HA -0.140 4.600 4.740 -0.000 0.000 0.186 366 N C 1.041 176.597 175.510 0.078 0.000 1.062 366 N CA 0.999 54.119 53.050 0.118 0.000 0.910 366 N CB -0.188 38.352 38.487 0.087 0.000 0.958 366 N HN 0.316 nan 8.380 nan 0.000 0.445 367 D N -0.049 120.390 120.400 0.066 0.000 2.323 367 D HA 0.102 4.741 4.640 -0.000 0.000 0.218 367 D C 2.133 178.436 176.300 0.004 0.000 0.973 367 D CA 0.053 54.073 54.000 0.033 0.000 0.890 367 D CB 0.130 40.942 40.800 0.021 0.000 1.011 367 D HN 0.166 nan 8.370 nan 0.000 0.499 368 L N 0.605 121.820 121.223 -0.013 0.000 2.093 368 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 368 L C 2.425 179.223 176.870 -0.120 0.000 1.085 368 L CA 0.680 55.470 54.840 -0.084 0.000 0.755 368 L CB -0.257 41.714 42.059 -0.147 0.000 0.904 368 L HN 0.025 nan 8.230 nan 0.000 0.435 369 L N -0.775 120.391 121.223 -0.096 0.000 2.023 369 L HA -0.192 4.147 4.340 -0.000 0.000 0.205 369 L C 2.260 179.156 176.870 0.044 0.000 1.073 369 L CA 1.010 55.794 54.840 -0.094 0.000 0.745 369 L CB -0.727 41.313 42.059 -0.031 0.000 0.900 369 L HN 0.225 nan 8.230 nan 0.000 0.435 370 D N 0.023 120.461 120.400 0.062 0.000 2.191 370 D HA -0.254 4.386 4.640 -0.000 0.000 0.195 370 D C 2.214 178.548 176.300 0.057 0.000 1.003 370 D CA 1.347 55.395 54.000 0.081 0.000 0.867 370 D CB -0.144 40.695 40.800 0.064 0.000 0.926 370 D HN 0.253 nan 8.370 nan 0.000 0.450 371 R N -0.088 120.414 120.500 0.003 0.000 2.093 371 R HA 0.016 4.356 4.340 -0.000 0.000 0.224 371 R C 2.354 178.608 176.300 -0.077 0.000 1.101 371 R CA 0.554 56.629 56.100 -0.041 0.000 0.979 371 R CB -0.060 30.193 30.300 -0.079 0.000 0.877 371 R HN 0.136 nan 8.270 nan 0.000 0.441 372 M N 0.690 120.256 119.600 -0.057 0.000 2.159 372 M HA -0.152 4.327 4.480 -0.000 0.000 0.263 372 M C 1.385 177.878 176.300 0.322 0.000 1.063 372 M CA 1.440 56.752 55.300 0.019 0.000 1.110 372 M CB -0.206 32.347 32.600 -0.078 0.000 1.374 372 M HN 0.064 nan 8.290 nan 0.000 0.411 373 D N 0.716 121.322 120.400 0.343 0.000 2.116 373 D HA -0.168 4.472 4.640 -0.000 0.000 0.193 373 D C 1.833 178.245 176.300 0.187 0.000 0.998 373 D CA 1.358 55.554 54.000 0.327 0.000 0.836 373 D CB -0.116 40.819 40.800 0.224 0.000 0.951 373 D HN 0.267 nan 8.370 nan 0.000 0.449 374 I N -0.014 120.618 120.570 0.103 0.000 2.400 374 I HA -0.085 4.085 4.170 -0.000 0.000 0.248 374 I C 2.463 178.569 176.117 -0.019 0.000 1.109 374 I CA 0.486 61.825 61.300 0.065 0.000 1.425 374 I CB -1.054 36.992 38.000 0.076 0.000 1.094 374 I HN 0.062 nan 8.210 nan 0.000 0.425 375 M N 0.831 120.329 119.600 -0.168 0.000 2.539 375 M HA -0.256 4.224 4.480 -0.000 0.000 0.265 375 M C 1.791 177.860 176.300 -0.385 0.000 1.064 375 M CA 2.331 57.363 55.300 -0.447 0.000 1.077 375 M CB -0.642 31.326 32.600 -1.053 0.000 1.246 375 M HN 0.076 nan 8.290 nan 0.000 0.470 376 F N 0.094 120.081 119.950 0.062 0.000 2.693 376 F HA 0.260 4.786 4.527 -0.000 0.000 0.303 376 F C 1.540 177.389 175.800 0.081 0.000 1.143 376 F CA -0.331 57.727 58.000 0.097 0.000 1.389 376 F CB -1.573 37.529 39.000 0.169 0.000 1.060 376 F HN 0.059 nan 8.300 nan 0.000 0.535 377 G N 0.242 109.140 108.800 0.163 0.000 2.468 377 G HA2 0.206 4.166 3.960 -0.000 0.000 0.264 377 G HA3 0.206 4.166 3.960 -0.000 0.000 0.264 377 G C 0.675 175.621 174.900 0.077 0.000 1.460 377 G CA 0.053 45.218 45.100 0.108 0.000 1.060 377 G HN 0.251 nan 8.290 nan 0.000 0.543 378 S N -2.468 113.260 115.700 0.047 0.000 2.573 378 S HA 0.295 4.765 4.470 -0.000 0.000 0.244 378 S C 0.754 175.368 174.600 0.024 0.000 0.984 378 S CA 0.517 58.735 58.200 0.029 0.000 1.001 378 S CB 0.579 63.784 63.200 0.009 0.000 0.788 378 S HN 0.726 nan 8.310 nan 0.000 0.456 379 T N -0.641 113.937 114.554 0.039 0.000 3.259 379 T HA 0.343 4.693 4.350 -0.000 0.000 0.287 379 T C 0.696 175.433 174.700 0.062 0.000 0.874 379 T CA 0.423 62.547 62.100 0.040 0.000 0.878 379 T CB -0.114 68.772 68.868 0.030 0.000 1.223 379 T HN 0.501 nan 8.240 nan 0.000 0.630 380 G N 0.114 108.947 108.800 0.054 0.000 2.502 380 G HA2 0.489 4.449 3.960 -0.000 0.000 0.305 380 G HA3 0.489 4.449 3.960 -0.000 0.000 0.305 380 G C 0.029 174.960 174.900 0.053 0.000 1.190 380 G CA -0.162 44.960 45.100 0.037 0.000 0.933 380 G HN 0.179 nan 8.290 nan 0.000 0.503 381 S N -0.753 114.980 115.700 0.055 0.000 2.624 381 S HA 0.540 5.010 4.470 -0.000 0.000 0.246 381 S C 0.386 175.068 174.600 0.137 0.000 1.072 381 S CA -0.031 58.222 58.200 0.090 0.000 1.045 381 S CB -0.575 62.675 63.200 0.083 0.000 0.851 381 S HN 0.979 nan 8.310 nan 0.000 0.480 382 A N 1.310 124.213 122.820 0.137 0.000 2.287 382 A HA 0.567 4.887 4.320 -0.000 0.000 0.317 382 A C -0.721 177.123 177.584 0.433 0.000 1.220 382 A CA -0.576 51.634 52.037 0.289 0.000 0.835 382 A CB 0.648 19.674 19.000 0.044 0.000 1.180 382 A HN 0.359 nan 8.150 nan 0.000 0.500 383 D N 2.683 123.385 120.400 0.504 0.000 2.339 383 D HA 0.168 4.808 4.640 -0.000 0.000 0.241 383 D C 1.058 177.740 176.300 0.637 0.000 1.183 383 D CA -0.303 53.971 54.000 0.458 0.000 0.859 383 D CB 0.566 41.547 40.800 0.302 0.000 1.067 383 D HN 0.388 nan 8.370 nan 0.000 0.484 384 I N 3.760 124.659 120.570 0.548 0.000 2.300 384 I HA -0.234 3.936 4.170 -0.000 0.000 0.252 384 I C 1.858 178.282 176.117 0.512 0.000 1.119 384 I CA 1.603 63.117 61.300 0.356 0.000 1.384 384 I CB -0.003 38.098 38.000 0.168 0.000 1.062 384 I HN 0.610 nan 8.210 nan 0.000 0.426 385 E N 0.041 120.543 120.200 0.503 0.000 2.208 385 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 385 E C 1.919 178.762 176.600 0.405 0.000 0.988 385 E CA 0.986 57.706 56.400 0.534 0.000 0.828 385 E CB -0.046 29.870 29.700 0.360 0.000 0.763 385 E HN 0.633 nan 8.360 nan 0.000 0.478 386 E N -0.599 119.866 120.200 0.442 0.000 2.158 386 E HA -0.147 4.203 4.350 -0.000 0.000 0.191 386 E C 1.599 178.380 176.600 0.302 0.000 0.982 386 E CA 0.754 57.463 56.400 0.516 0.000 0.823 386 E CB -0.069 29.952 29.700 0.535 0.000 0.766 386 E HN 0.419 nan 8.360 nan 0.000 0.468 387 W N 0.392 121.833 121.300 0.235 0.000 2.443 387 W HA -0.014 4.645 4.660 -0.000 0.000 0.296 387 W C 2.249 178.772 176.519 0.007 0.000 1.202 387 W CA 0.358 57.782 57.345 0.132 0.000 1.312 387 W CB -0.217 29.366 29.460 0.205 0.000 1.120 387 W HN 0.016 nan 8.180 nan 0.000 0.536 388 M N 0.153 119.820 119.600 0.112 0.000 2.213 388 M HA -0.097 4.383 4.480 -0.000 0.000 0.263 388 M C 2.142 178.436 176.300 -0.010 0.000 1.062 388 M CA 1.684 56.875 55.300 -0.181 0.000 1.105 388 M CB -1.769 30.358 32.600 -0.788 0.000 1.385 388 M HN 0.099 nan 8.290 nan 0.000 0.417 389 A N -0.158 122.711 122.820 0.081 0.000 1.972 389 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 389 A C 2.371 180.007 177.584 0.087 0.000 1.169 389 A CA 1.884 53.993 52.037 0.120 0.000 0.635 389 A CB -1.216 17.935 19.000 0.252 0.000 0.810 389 A HN 0.525 nan 8.150 nan 0.000 0.446 390 G N -0.904 107.916 108.800 0.033 0.000 2.408 390 G HA2 0.017 3.977 3.960 -0.000 0.000 0.215 390 G HA3 0.017 3.977 3.960 -0.000 0.000 0.215 390 G C 1.440 176.452 174.900 0.187 0.000 1.156 390 G CA 0.979 46.095 45.100 0.028 0.000 0.793 390 G HN 0.285 nan 8.290 nan 0.000 0.535 391 V N 1.604 121.627 119.914 0.181 0.000 2.343 391 V HA -0.141 3.978 4.120 -0.000 0.000 0.247 391 V C 3.298 179.599 176.094 0.344 0.000 1.051 391 V CA 2.001 64.443 62.300 0.237 0.000 1.036 391 V CB -0.749 31.157 31.823 0.138 0.000 0.654 391 V HN 0.457 nan 8.190 nan 0.000 0.451 392 A N -0.949 122.060 122.820 0.315 0.000 1.858 392 A HA -0.282 4.038 4.320 -0.000 0.000 0.216 392 A C 1.963 179.687 177.584 0.234 0.000 1.190 392 A CA 2.014 54.182 52.037 0.219 0.000 0.617 392 A CB -0.968 18.016 19.000 -0.028 0.000 0.827 392 A HN 0.695 nan 8.150 nan 0.000 0.443 393 W N 0.564 121.901 121.300 0.062 0.000 2.333 393 W HA -0.168 4.492 4.660 -0.000 0.000 0.316 393 W C 1.845 178.408 176.519 0.073 0.000 1.215 393 W CA 2.016 59.389 57.345 0.046 0.000 1.278 393 W CB -0.378 29.071 29.460 -0.018 0.000 1.154 393 W HN 0.245 nan 8.180 nan 0.000 0.486 394 L N -0.463 120.985 121.223 0.375 0.000 2.261 394 L HA -0.254 4.086 4.340 -0.000 0.000 0.216 394 L C 2.387 179.270 176.870 0.021 0.000 1.114 394 L CA 1.209 56.161 54.840 0.187 0.000 0.777 394 L CB -0.928 41.291 42.059 0.267 0.000 0.910 394 L HN 0.170 nan 8.230 nan 0.000 0.440 395 H N -1.376 117.710 119.070 0.027 0.000 2.547 395 H HA 0.037 4.593 4.556 -0.000 0.000 0.266 395 H C 1.266 176.561 175.328 -0.055 0.000 0.988 395 H CA 0.445 56.498 56.048 0.008 0.000 1.147 395 H CB 0.388 30.233 29.762 0.140 0.000 1.365 395 H HN 0.363 nan 8.280 nan 0.000 0.589 396 C N 0.067 119.321 119.300 -0.077 0.000 3.183 396 C HA 0.106 4.565 4.460 -0.000 0.000 0.285 396 C C 2.232 177.056 174.990 -0.276 0.000 1.313 396 C CA -0.428 58.509 59.018 -0.135 0.000 1.711 396 C CB -0.567 27.083 27.740 -0.150 0.000 2.135 396 C HN 0.395 nan 8.230 nan 0.000 0.651 397 L N 0.123 121.125 121.223 -0.370 0.000 2.127 397 L HA 0.376 4.715 4.340 -0.000 0.000 0.203 397 L C 0.142 176.836 176.870 -0.293 0.000 1.080 397 L CA 2.045 56.652 54.840 -0.388 0.000 0.768 397 L CB 0.016 41.862 42.059 -0.354 0.000 0.924 397 L HN 0.102 nan 8.230 nan 0.000 0.444 398 L N -0.462 120.596 121.223 -0.275 0.000 2.401 398 L HA 0.521 4.861 4.340 -0.000 0.000 0.266 398 L C -2.366 174.359 176.870 -0.242 0.000 0.991 398 L CA -1.572 53.096 54.840 -0.288 0.000 0.818 398 L CB 1.507 43.375 42.059 -0.317 0.000 1.321 398 L HN -0.176 nan 8.230 nan 0.000 0.413 399 P HA 0.156 nan 4.420 nan 0.000 0.267 399 P C -0.662 176.554 177.300 -0.140 0.000 1.209 399 P CA -0.021 62.999 63.100 -0.133 0.000 0.763 399 P CB 0.281 31.918 31.700 -0.105 0.000 0.816 400 K N 1.368 121.689 120.400 -0.132 0.000 3.117 400 K HA -0.251 4.068 4.320 -0.000 0.000 0.269 400 K C 0.923 177.395 176.600 -0.213 0.000 1.098 400 K CA 0.192 56.410 56.287 -0.115 0.000 0.785 400 K CB -1.539 30.944 32.500 -0.027 0.000 1.242 400 K HN 0.361 nan 8.250 nan 0.000 0.491 401 M N 2.097 121.437 119.600 -0.434 0.000 2.108 401 M HA -0.236 4.244 4.480 -0.000 0.000 0.257 401 M C 1.878 178.032 176.300 -0.243 0.000 1.071 401 M CA 2.630 57.710 55.300 -0.366 0.000 1.093 401 M CB -0.199 32.101 32.600 -0.499 0.000 1.345 401 M HN 0.395 nan 8.290 nan 0.000 0.403 402 D N -1.686 118.504 120.400 -0.350 0.000 2.178 402 D HA -0.134 4.506 4.640 -0.000 0.000 0.201 402 D C 1.528 177.841 176.300 0.021 0.000 0.980 402 D CA 1.876 55.790 54.000 -0.143 0.000 0.842 402 D CB -0.573 40.044 40.800 -0.304 0.000 0.948 402 D HN 0.462 nan 8.370 nan 0.000 0.472 403 S N 0.021 115.736 115.700 0.026 0.000 2.414 403 S HA -0.014 4.456 4.470 -0.000 0.000 0.227 403 S C 2.346 177.068 174.600 0.203 0.000 1.022 403 S CA 0.429 58.704 58.200 0.126 0.000 0.958 403 S CB 0.014 63.270 63.200 0.094 0.000 0.797 403 S HN 0.175 nan 8.310 nan 0.000 0.493 404 V N 1.683 121.687 119.914 0.151 0.000 2.343 404 V HA -0.136 3.984 4.120 -0.000 0.000 0.247 404 V C 2.315 178.619 176.094 0.350 0.000 1.051 404 V CA 1.385 63.846 62.300 0.268 0.000 1.036 404 V CB -0.770 31.153 31.823 0.167 0.000 0.654 404 V HN 0.332 nan 8.190 nan 0.000 0.451 405 V N -1.073 118.978 119.914 0.228 0.000 2.407 405 V HA -0.284 3.836 4.120 -0.000 0.000 0.248 405 V C 2.198 178.453 176.094 0.269 0.000 1.055 405 V CA 2.361 64.796 62.300 0.224 0.000 1.049 405 V CB -0.707 31.214 31.823 0.164 0.000 0.662 405 V HN 0.662 nan 8.190 nan 0.000 0.455 406 Y N 1.129 121.511 120.300 0.137 0.000 2.263 406 Y HA -0.164 4.386 4.550 -0.000 0.000 0.292 406 Y C 2.292 178.274 175.900 0.137 0.000 1.130 406 Y CA 1.647 59.806 58.100 0.099 0.000 1.179 406 Y CB -0.205 38.288 38.460 0.054 0.000 0.998 406 Y HN 0.319 nan 8.280 nan 0.000 0.532 407 D N -0.449 120.112 120.400 0.269 0.000 2.178 407 D HA -0.201 4.438 4.640 -0.000 0.000 0.201 407 D C 1.913 178.330 176.300 0.194 0.000 0.980 407 D CA 1.209 55.373 54.000 0.272 0.000 0.842 407 D CB -0.597 40.473 40.800 0.449 0.000 0.948 407 D HN 0.417 nan 8.370 nan 0.000 0.472 408 F N 1.136 121.015 119.950 -0.119 0.000 2.128 408 F HA -0.053 4.474 4.527 -0.001 0.000 0.295 408 F C 2.098 177.670 175.800 -0.379 0.000 1.100 408 F CA 0.960 58.553 58.000 -0.679 0.000 1.260 408 F CB -0.341 38.181 39.000 -0.797 0.000 1.009 408 F HN -0.142 nan 8.300 nan 0.000 0.476 409 L N 0.026 121.130 121.223 -0.198 0.000 2.042 409 L HA -0.258 4.081 4.340 -0.000 0.000 0.210 409 L C 2.469 179.138 176.870 -0.334 0.000 1.076 409 L CA 1.515 56.201 54.840 -0.257 0.000 0.749 409 L CB -0.696 41.273 42.059 -0.150 0.000 0.893 409 L HN 0.078 nan 8.230 nan 0.000 0.432 410 K N -0.331 119.861 120.400 -0.347 0.000 2.002 410 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 410 K C 2.256 178.839 176.600 -0.028 0.000 1.048 410 K CA 1.623 57.806 56.287 -0.173 0.000 0.930 410 K CB -0.972 31.444 32.500 -0.140 0.000 0.714 410 K HN 0.376 nan 8.250 nan 0.000 0.438 411 C N 0.458 119.675 119.300 -0.137 0.000 2.393 411 C HA -0.164 4.296 4.460 -0.000 0.000 0.276 411 C C 2.453 177.296 174.990 -0.246 0.000 1.215 411 C CA 1.163 60.104 59.018 -0.130 0.000 1.743 411 C CB -0.813 26.830 27.740 -0.161 0.000 2.044 411 C HN 0.453 nan 8.230 nan 0.000 0.464 412 M N 0.649 119.943 119.600 -0.510 0.000 2.086 412 M HA -0.080 4.400 4.480 -0.000 0.000 0.261 412 M C 2.197 178.287 176.300 -0.350 0.000 1.067 412 M CA 1.555 56.539 55.300 -0.527 0.000 1.116 412 M CB -1.721 30.509 32.600 -0.617 0.000 1.348 412 M HN 0.366 nan 8.290 nan 0.000 0.407 413 V N -0.825 118.962 119.914 -0.213 0.000 2.295 413 V HA -0.280 3.840 4.120 -0.000 0.000 0.246 413 V C 2.231 178.174 176.094 -0.251 0.000 1.049 413 V CA 1.738 63.925 62.300 -0.188 0.000 1.024 413 V CB -1.061 30.621 31.823 -0.235 0.000 0.648 413 V HN 0.287 nan 8.190 nan 0.000 0.447 414 Y N -0.110 120.100 120.300 -0.149 0.000 2.333 414 Y HA -0.096 4.454 4.550 -0.000 0.000 0.290 414 Y C 1.592 177.424 175.900 -0.114 0.000 1.144 414 Y CA 1.271 59.306 58.100 -0.108 0.000 1.228 414 Y CB -0.473 37.938 38.460 -0.082 0.000 0.985 414 Y HN 0.386 nan 8.280 nan 0.000 0.542 415 N N 1.104 119.785 118.700 -0.031 0.000 2.686 415 N HA -0.239 4.501 4.740 -0.000 0.000 0.261 415 N C -0.952 174.555 175.510 -0.006 0.000 1.001 415 N CA -0.273 52.727 53.050 -0.083 0.000 0.764 415 N CB -1.017 37.380 38.487 -0.149 0.000 0.898 415 N HN 0.272 nan 8.380 nan 0.000 0.544 416 I N 1.277 121.869 120.570 0.037 0.000 2.441 416 I HA 0.198 4.367 4.170 -0.000 0.000 0.287 416 I C -1.862 174.282 176.117 0.045 0.000 1.049 416 I CA -1.850 59.478 61.300 0.046 0.000 1.381 416 I CB 0.877 38.904 38.000 0.046 0.000 1.409 416 I HN 0.068 nan 8.210 nan 0.000 0.523 417 P HA -0.096 nan 4.420 nan 0.000 0.262 417 P C 0.045 177.376 177.300 0.052 0.000 1.182 417 P CA 0.220 63.347 63.100 0.044 0.000 0.761 417 P CB 0.341 32.058 31.700 0.028 0.000 0.795 418 K N 1.678 122.118 120.400 0.067 0.000 3.209 418 K HA -0.215 4.104 4.320 -0.000 0.000 0.289 418 K C -0.666 175.987 176.600 0.087 0.000 1.191 418 K CA 1.466 57.789 56.287 0.060 0.000 0.851 418 K CB -2.027 30.490 32.500 0.028 0.000 1.242 418 K HN 0.576 nan 8.250 nan 0.000 0.480 419 K N -0.406 120.066 120.400 0.120 0.000 3.481 419 K HA 0.245 4.565 4.320 -0.000 0.000 0.166 419 K C 0.087 176.786 176.600 0.164 0.000 1.032 419 K CA -0.274 56.101 56.287 0.146 0.000 0.776 419 K CB 0.505 33.063 32.500 0.098 0.000 0.797 419 K HN 0.160 nan 8.250 nan 0.000 0.516 420 R N -0.553 120.079 120.500 0.220 0.000 2.513 420 R HA 0.186 4.525 4.340 -0.000 0.000 0.245 420 R C -0.099 176.250 176.300 0.081 0.000 0.908 420 R CA -0.068 56.100 56.100 0.114 0.000 1.023 420 R CB 0.602 30.955 30.300 0.089 0.000 1.338 420 R HN 0.023 nan 8.270 nan 0.000 0.575 421 Y N -0.508 119.984 120.300 0.321 0.000 2.419 421 Y HA 0.322 4.872 4.550 -0.000 0.000 0.328 421 Y C -0.295 176.036 175.900 0.719 0.000 1.162 421 Y CA -0.855 57.529 58.100 0.474 0.000 1.174 421 Y CB 1.063 39.869 38.460 0.576 0.000 1.228 421 Y HN -0.131 nan 8.280 nan 0.000 0.473 422 W N 3.388 124.899 121.300 0.352 0.000 2.736 422 W HA 0.562 5.222 4.660 -0.000 0.000 0.335 422 W C -1.456 175.086 176.519 0.038 0.000 1.059 422 W CA -1.236 56.271 57.345 0.271 0.000 1.226 422 W CB 1.561 31.232 29.460 0.352 0.000 1.416 422 W HN 0.184 nan 8.180 nan 0.000 0.505 423 L N 4.729 126.025 121.223 0.122 0.000 2.319 423 L HA 0.581 4.921 4.340 -0.000 0.000 0.281 423 L C -1.452 175.599 176.870 0.302 0.000 1.005 423 L CA -0.526 54.200 54.840 -0.190 0.000 0.828 423 L CB 0.166 41.793 42.059 -0.720 0.000 1.227 423 L HN 0.057 nan 8.230 nan 0.000 0.415 424 F N 4.361 124.319 119.950 0.014 0.000 2.408 424 F HA 0.563 5.090 4.527 -0.001 0.000 0.344 424 F C 0.318 176.138 175.800 0.033 0.000 1.112 424 F CA -0.899 57.160 58.000 0.098 0.000 1.096 424 F CB 1.212 40.153 39.000 -0.097 0.000 1.129 424 F HN 0.395 nan 8.300 nan 0.000 0.486 425 K N 1.253 121.837 120.400 0.306 0.000 2.427 425 K HA 0.780 5.100 4.320 -0.000 0.000 0.252 425 K C -0.468 176.243 176.600 0.186 0.000 0.931 425 K CA -0.727 55.666 56.287 0.177 0.000 0.793 425 K CB 2.602 35.175 32.500 0.121 0.000 1.211 425 K HN 0.874 nan 8.250 nan 0.000 0.426 426 G N 2.926 111.790 108.800 0.107 0.000 2.355 426 G HA2 0.233 4.193 3.960 -0.000 0.000 0.296 426 G HA3 0.233 4.193 3.960 -0.000 0.000 0.296 426 G C -3.269 171.653 174.900 0.036 0.000 1.507 426 G CA -0.894 44.260 45.100 0.091 0.000 0.823 426 G HN 0.290 nan 8.290 nan 0.000 0.569 427 P HA 0.301 nan 4.420 nan 0.000 0.310 427 P C 0.351 177.650 177.300 -0.001 0.000 1.309 427 P CA -0.470 62.626 63.100 -0.006 0.000 0.753 427 P CB 0.444 32.136 31.700 -0.012 0.000 1.491 428 I N 0.507 121.072 120.570 -0.007 0.000 2.581 428 I HA 0.007 4.177 4.170 -0.000 0.000 0.288 428 I C 0.772 176.886 176.117 -0.005 0.000 1.047 428 I CA 0.409 61.706 61.300 -0.005 0.000 1.374 428 I CB -0.653 37.342 38.000 -0.007 0.000 1.423 428 I HN 0.531 nan 8.210 nan 0.000 0.549 429 D N 3.353 123.751 120.400 -0.003 0.000 2.686 429 D HA -0.150 4.489 4.640 -0.000 0.000 0.235 429 D C 1.102 177.410 176.300 0.013 0.000 1.160 429 D CA 1.065 55.066 54.000 0.002 0.000 0.645 429 D CB -0.125 40.669 40.800 -0.009 0.000 1.039 429 D HN 0.737 nan 8.370 nan 0.000 0.423 430 S N -1.745 113.967 115.700 0.021 0.000 2.517 430 S HA 0.372 4.842 4.470 -0.000 0.000 0.214 430 S C 1.733 176.404 174.600 0.119 0.000 0.991 430 S CA 0.716 58.952 58.200 0.060 0.000 0.906 430 S CB 1.512 64.760 63.200 0.080 0.000 0.789 430 S HN 0.672 nan 8.310 nan 0.000 0.513 431 G N 1.936 110.772 108.800 0.060 0.000 2.218 431 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.216 431 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.216 431 G C 0.874 175.684 174.900 -0.151 0.000 0.994 431 G CA 0.214 45.370 45.100 0.094 0.000 0.637 431 G HN 0.458 nan 8.290 nan 0.000 0.505 432 K N 0.284 120.382 120.400 -0.503 0.000 2.000 432 K HA -0.135 4.185 4.320 -0.000 0.000 0.218 432 K C 2.526 179.011 176.600 -0.192 0.000 1.053 432 K CA 2.181 58.031 56.287 -0.729 0.000 0.946 432 K CB -0.844 31.387 32.500 -0.449 0.000 0.723 432 K HN 0.369 nan 8.250 nan 0.000 0.446 433 T N 1.325 115.819 114.554 -0.101 0.000 2.624 433 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 433 T C 2.106 176.805 174.700 -0.002 0.000 1.041 433 T CA 2.317 64.398 62.100 -0.032 0.000 1.159 433 T CB -0.856 67.999 68.868 -0.022 0.000 0.863 433 T HN 0.359 nan 8.240 nan 0.000 0.434 434 T N 2.580 117.143 114.554 0.015 0.000 2.607 434 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 434 T C 1.912 176.660 174.700 0.081 0.000 1.049 434 T CA 1.359 63.490 62.100 0.052 0.000 1.162 434 T CB -0.728 68.205 68.868 0.108 0.000 0.863 434 T HN 0.141 nan 8.240 nan 0.000 0.424 435 L N 1.477 122.770 121.223 0.116 0.000 2.079 435 L HA -0.021 4.318 4.340 -0.000 0.000 0.210 435 L C 2.591 179.555 176.870 0.156 0.000 1.081 435 L CA 1.934 56.873 54.840 0.164 0.000 0.752 435 L CB -1.163 41.033 42.059 0.228 0.000 0.896 435 L HN 0.272 nan 8.230 nan 0.000 0.433 436 A N -0.650 122.259 122.820 0.149 0.000 1.873 436 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 436 A C 2.468 180.033 177.584 -0.032 0.000 1.186 436 A CA 1.804 53.844 52.037 0.004 0.000 0.616 436 A CB -1.186 17.779 19.000 -0.058 0.000 0.823 436 A HN 0.567 nan 8.150 nan 0.000 0.442 437 A N -0.065 122.754 122.820 -0.001 0.000 1.883 437 A HA 0.114 4.434 4.320 -0.000 0.000 0.217 437 A C 2.524 180.114 177.584 0.010 0.000 1.186 437 A CA 2.328 54.364 52.037 -0.001 0.000 0.624 437 A CB -1.087 17.915 19.000 0.004 0.000 0.822 437 A HN 1.054 nan 8.150 nan 0.000 0.444 438 A N -0.234 122.603 122.820 0.028 0.000 1.858 438 A HA -0.054 4.265 4.320 -0.000 0.000 0.216 438 A C 2.177 179.773 177.584 0.020 0.000 1.190 438 A CA 1.533 53.594 52.037 0.041 0.000 0.617 438 A CB -0.750 18.290 19.000 0.067 0.000 0.827 438 A HN 0.470 nan 8.150 nan 0.000 0.443 439 L N -0.926 120.284 121.223 -0.022 0.000 2.081 439 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 439 L C 2.561 179.436 176.870 0.009 0.000 1.080 439 L CA 1.228 56.024 54.840 -0.074 0.000 0.754 439 L CB -0.613 41.223 42.059 -0.372 0.000 0.893 439 L HN 0.476 nan 8.230 nan 0.000 0.433 440 L N 0.053 121.271 121.223 -0.009 0.000 2.012 440 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 440 L C 2.430 179.322 176.870 0.037 0.000 1.073 440 L CA 1.904 56.757 54.840 0.021 0.000 0.748 440 L CB -0.633 41.421 42.059 -0.008 0.000 0.891 440 L HN 0.273 nan 8.230 nan 0.000 0.431 441 E N -1.033 119.184 120.200 0.028 0.000 2.107 441 E HA -0.223 4.127 4.350 -0.000 0.000 0.191 441 E C 2.203 178.822 176.600 0.031 0.000 0.982 441 E CA 0.982 57.398 56.400 0.026 0.000 0.809 441 E CB -0.158 29.559 29.700 0.029 0.000 0.756 441 E HN 0.429 nan 8.360 nan 0.000 0.459 442 L N 0.834 122.084 121.223 0.044 0.000 1.978 442 L HA -0.269 4.071 4.340 -0.000 0.000 0.218 442 L C 2.198 179.133 176.870 0.109 0.000 1.075 442 L CA 2.239 57.114 54.840 0.058 0.000 0.767 442 L CB -0.671 41.444 42.059 0.093 0.000 0.890 442 L HN 0.378 nan 8.230 nan 0.000 0.434 443 C N -0.413 118.941 119.300 0.090 0.000 2.799 443 C HA 0.717 5.176 4.460 -0.000 0.000 0.267 443 C C 1.181 176.102 174.990 -0.116 0.000 1.257 443 C CA -0.500 58.471 59.018 -0.079 0.000 1.702 443 C CB -1.653 26.000 27.740 -0.146 0.000 1.934 443 C HN 0.917 nan 8.230 nan 0.000 0.594 444 G N -0.119 108.682 108.800 0.002 0.000 2.733 444 G HA2 0.467 4.426 3.960 -0.000 0.000 0.686 444 G HA3 0.467 4.426 3.960 -0.000 0.000 0.686 444 G C -0.208 174.725 174.900 0.056 0.000 1.373 444 G CA -0.469 44.636 45.100 0.009 0.000 0.838 444 G HN 1.861 nan 8.290 nan 0.000 0.588 445 G N 0.581 109.402 108.800 0.034 0.000 2.373 445 G HA2 0.614 4.574 3.960 -0.000 0.000 0.250 445 G HA3 0.614 4.574 3.960 -0.000 0.000 0.250 445 G C -1.431 173.462 174.900 -0.011 0.000 1.304 445 G CA 0.227 45.341 45.100 0.024 0.000 0.948 445 G HN 1.145 nan 8.290 nan 0.000 0.474 446 K N -0.537 119.838 120.400 -0.042 0.000 2.512 446 K HA 0.796 5.115 4.320 -0.000 0.000 0.263 446 K C -0.885 175.661 176.600 -0.089 0.000 0.966 446 K CA -0.274 55.982 56.287 -0.052 0.000 0.851 446 K CB 2.242 34.715 32.500 -0.044 0.000 1.395 446 K HN 1.321 nan 8.250 nan 0.000 0.440 447 A N 3.173 125.948 122.820 -0.076 0.000 2.267 447 A HA 0.594 4.914 4.320 -0.000 0.000 0.315 447 A C -0.280 177.246 177.584 -0.096 0.000 1.297 447 A CA -0.657 51.319 52.037 -0.102 0.000 0.865 447 A CB 0.075 19.041 19.000 -0.057 0.000 1.165 447 A HN 0.547 nan 8.150 nan 0.000 0.513 448 L N 1.697 122.812 121.223 -0.180 0.000 2.431 448 L HA 0.503 4.842 4.340 -0.000 0.000 0.260 448 L C 0.480 177.361 176.870 0.018 0.000 1.098 448 L CA -0.944 53.848 54.840 -0.080 0.000 0.800 448 L CB 0.797 42.791 42.059 -0.108 0.000 1.210 448 L HN 0.720 nan 8.230 nan 0.000 0.465 449 N N 0.585 119.338 118.700 0.088 0.000 2.573 449 N HA 0.201 4.940 4.740 -0.000 0.000 0.262 449 N C -0.218 175.374 175.510 0.137 0.000 1.029 449 N CA -0.298 52.819 53.050 0.111 0.000 0.882 449 N CB 2.028 40.555 38.487 0.068 0.000 1.204 449 N HN 0.480 nan 8.380 nan 0.000 0.519 450 V N 1.095 121.119 119.914 0.183 0.000 3.514 450 V HA 0.278 4.398 4.120 -0.000 0.000 0.301 450 V C 1.015 177.129 176.094 0.034 0.000 1.346 450 V CA 0.157 62.525 62.300 0.112 0.000 1.156 450 V CB -0.834 31.050 31.823 0.103 0.000 1.029 450 V HN 0.468 nan 8.190 nan 0.000 0.428 451 N N 0.628 119.350 118.700 0.037 0.000 2.333 451 N HA 0.217 4.957 4.740 -0.000 0.000 0.178 451 N C 0.595 176.105 175.510 0.000 0.000 1.018 451 N CA 0.129 53.181 53.050 0.002 0.000 0.882 451 N CB -0.032 38.460 38.487 0.008 0.000 0.984 451 N HN 0.423 nan 8.380 nan 0.000 0.434 452 L N 1.818 123.052 121.223 0.018 0.000 2.482 452 L HA 0.121 4.461 4.340 -0.000 0.000 0.273 452 L C -1.968 174.907 176.870 0.008 0.000 1.228 452 L CA -1.601 53.250 54.840 0.018 0.000 0.827 452 L CB -0.216 41.864 42.059 0.035 0.000 1.099 452 L HN -0.121 nan 8.230 nan 0.000 0.494 453 P HA -0.087 nan 4.420 nan 0.000 0.266 453 P C 0.661 177.960 177.300 -0.003 0.000 1.186 453 P CA -0.252 62.847 63.100 -0.001 0.000 0.767 453 P CB 0.360 32.064 31.700 0.007 0.000 0.820 454 L N 1.704 122.914 121.223 -0.021 0.000 2.189 454 L HA -0.213 4.127 4.340 -0.000 0.000 0.214 454 L C 1.729 178.585 176.870 -0.023 0.000 1.097 454 L CA 1.872 56.691 54.840 -0.036 0.000 0.764 454 L CB -1.558 40.471 42.059 -0.051 0.000 0.900 454 L HN 0.458 nan 8.230 nan 0.000 0.436 455 D N 0.565 120.964 120.400 -0.002 0.000 2.230 455 D HA -0.245 4.395 4.640 -0.000 0.000 0.189 455 D C 1.812 178.137 176.300 0.042 0.000 1.006 455 D CA 1.768 55.780 54.000 0.019 0.000 0.853 455 D CB 0.055 40.877 40.800 0.037 0.000 0.959 455 D HN 0.207 nan 8.370 nan 0.000 0.449 456 R N -0.440 120.112 120.500 0.086 0.000 2.609 456 R HA 0.187 4.527 4.340 -0.000 0.000 0.326 456 R C 1.108 177.478 176.300 0.117 0.000 1.090 456 R CA -0.275 55.935 56.100 0.184 0.000 1.072 456 R CB 0.247 30.720 30.300 0.288 0.000 1.330 456 R HN 0.178 nan 8.270 nan 0.000 0.572 457 L N 0.716 121.953 121.223 0.023 0.000 2.201 457 L HA -0.087 4.253 4.340 -0.000 0.000 0.212 457 L C 0.930 177.784 176.870 -0.026 0.000 1.105 457 L CA 1.884 56.725 54.840 0.001 0.000 0.775 457 L CB -0.137 41.895 42.059 -0.046 0.000 0.913 457 L HN 0.128 nan 8.230 nan 0.000 0.440 458 N N -0.643 117.986 118.700 -0.117 0.000 2.084 458 N HA -0.182 4.558 4.740 -0.000 0.000 0.190 458 N C 1.653 177.078 175.510 -0.141 0.000 1.030 458 N CA 2.062 54.994 53.050 -0.196 0.000 0.849 458 N CB -0.623 37.636 38.487 -0.380 0.000 1.012 458 N HN 0.337 nan 8.380 nan 0.000 0.423 459 F N 0.652 120.632 119.950 0.050 0.000 2.216 459 F HA -0.100 4.426 4.527 -0.000 0.000 0.300 459 F C 2.210 178.051 175.800 0.067 0.000 1.085 459 F CA 0.778 58.812 58.000 0.057 0.000 1.326 459 F CB -0.107 38.918 39.000 0.042 0.000 1.027 459 F HN 0.050 nan 8.300 nan 0.000 0.497 460 E N 0.493 120.827 120.200 0.224 0.000 2.516 460 E HA -0.055 4.295 4.350 -0.000 0.000 0.199 460 E C 1.530 178.236 176.600 0.178 0.000 1.069 460 E CA 0.635 57.138 56.400 0.171 0.000 0.876 460 E CB -0.290 29.493 29.700 0.137 0.000 0.843 460 E HN 0.443 nan 8.360 nan 0.000 0.530 461 L N -2.070 119.265 121.223 0.187 0.000 2.575 461 L HA 0.301 4.641 4.340 -0.000 0.000 0.228 461 L C 2.094 179.132 176.870 0.280 0.000 1.075 461 L CA 0.475 55.475 54.840 0.267 0.000 0.867 461 L CB 0.132 42.324 42.059 0.221 0.000 1.097 461 L HN 0.220 nan 8.230 nan 0.000 0.485 462 G N 0.122 109.046 108.800 0.207 0.000 2.471 462 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.219 462 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.219 462 G C 1.458 176.449 174.900 0.152 0.000 1.125 462 G CA 0.737 45.946 45.100 0.182 0.000 0.775 462 G HN 0.183 nan 8.290 nan 0.000 0.548 463 V N 1.289 121.292 119.914 0.147 0.000 2.568 463 V HA -0.150 3.970 4.120 -0.000 0.000 0.253 463 V C 3.128 179.262 176.094 0.067 0.000 1.072 463 V CA 1.653 64.010 62.300 0.095 0.000 1.084 463 V CB -0.894 30.977 31.823 0.079 0.000 0.676 463 V HN 0.424 nan 8.190 nan 0.000 0.469 464 A N -0.349 122.531 122.820 0.101 0.000 2.119 464 A HA 0.094 4.414 4.320 -0.000 0.000 0.217 464 A C 1.150 178.725 177.584 -0.016 0.000 1.153 464 A CA 0.263 52.305 52.037 0.009 0.000 0.692 464 A CB -0.575 18.451 19.000 0.043 0.000 0.799 464 A HN 0.526 nan 8.150 nan 0.000 0.458 465 I N 1.292 121.889 120.570 0.045 0.000 2.906 465 I HA -0.126 4.044 4.170 -0.000 0.000 0.302 465 I C -0.009 176.106 176.117 -0.004 0.000 1.220 465 I CA 0.479 61.795 61.300 0.027 0.000 1.441 465 I CB 0.051 38.079 38.000 0.047 0.000 1.336 465 I HN 0.345 nan 8.210 nan 0.000 0.565 466 D N 3.800 124.189 120.400 -0.018 0.000 2.811 466 D HA -0.177 4.462 4.640 -0.000 0.000 0.231 466 D C -0.033 176.256 176.300 -0.018 0.000 1.157 466 D CA 0.915 54.904 54.000 -0.019 0.000 0.716 466 D CB -0.502 40.296 40.800 -0.004 0.000 1.077 466 D HN 0.509 nan 8.370 nan 0.000 0.428 467 Q N -1.047 118.725 119.800 -0.048 0.000 2.266 467 Q HA 0.316 4.655 4.340 -0.000 0.000 0.261 467 Q C 0.907 176.887 176.000 -0.034 0.000 0.985 467 Q CA -0.669 55.115 55.803 -0.032 0.000 0.873 467 Q CB 1.122 29.817 28.738 -0.072 0.000 1.306 467 Q HN 0.098 nan 8.270 nan 0.000 0.447 468 F N 1.963 121.844 119.950 -0.115 0.000 2.163 468 F HA -0.075 4.452 4.527 -0.000 0.000 0.297 468 F C 0.435 176.135 175.800 -0.167 0.000 1.094 468 F CA 0.798 58.721 58.000 -0.129 0.000 1.290 468 F CB 0.490 39.429 39.000 -0.102 0.000 1.017 468 F HN 0.515 nan 8.300 nan 0.000 0.483 469 L N -1.709 119.501 121.223 -0.021 0.000 2.568 469 L HA 0.686 5.026 4.340 -0.000 0.000 0.257 469 L C -1.070 175.723 176.870 -0.128 0.000 1.024 469 L CA -1.361 53.393 54.840 -0.143 0.000 0.854 469 L CB 1.545 43.595 42.059 -0.015 0.000 1.460 469 L HN -0.161 nan 8.230 nan 0.000 0.409 470 V N -1.231 118.578 119.914 -0.175 0.000 3.126 470 V HA 0.992 5.112 4.120 -0.000 0.000 0.314 470 V C -0.892 175.113 176.094 -0.149 0.000 1.138 470 V CA -0.860 61.326 62.300 -0.190 0.000 1.034 470 V CB 1.974 33.626 31.823 -0.285 0.000 1.075 470 V HN 0.795 nan 8.190 nan 0.000 0.442 471 V N 1.071 120.838 119.914 -0.245 0.000 2.612 471 V HA 0.484 4.604 4.120 -0.000 0.000 0.301 471 V C -1.217 174.717 176.094 -0.267 0.000 1.059 471 V CA -0.147 62.059 62.300 -0.157 0.000 0.886 471 V CB 1.529 33.294 31.823 -0.097 0.000 1.007 471 V HN 0.773 nan 8.190 nan 0.000 0.426 472 F N 2.616 122.638 119.950 0.120 0.000 2.351 472 F HA 0.430 4.957 4.527 -0.000 0.000 0.362 472 F C 0.936 176.762 175.800 0.044 0.000 1.131 472 F CA -0.299 57.760 58.000 0.099 0.000 1.187 472 F CB 0.609 39.687 39.000 0.129 0.000 1.434 472 F HN 0.429 nan 8.300 nan 0.000 0.553 473 E N 2.745 123.015 120.200 0.116 0.000 2.373 473 E HA -0.029 4.321 4.350 -0.000 0.000 0.267 473 E C 0.170 176.823 176.600 0.088 0.000 1.032 473 E CA 0.123 56.567 56.400 0.073 0.000 0.889 473 E CB 0.479 30.197 29.700 0.030 0.000 0.984 473 E HN 0.519 nan 8.360 nan 0.000 0.425 474 D N 1.553 121.997 120.400 0.072 0.000 2.894 474 D HA -0.177 4.462 4.640 -0.000 0.000 0.216 474 D C -0.665 175.681 176.300 0.076 0.000 1.245 474 D CA 0.399 54.447 54.000 0.079 0.000 0.728 474 D CB -0.322 40.517 40.800 0.064 0.000 0.924 474 D HN 0.056 nan 8.370 nan 0.000 0.395 475 V N 2.762 122.721 119.914 0.075 0.000 2.530 475 V HA 0.058 4.177 4.120 -0.000 0.000 0.282 475 V C 0.982 177.020 176.094 -0.094 0.000 1.048 475 V CA -0.058 62.252 62.300 0.016 0.000 0.997 475 V CB 1.658 33.495 31.823 0.025 0.000 0.987 475 V HN 0.067 nan 8.190 nan 0.000 0.477 476 K N 3.454 123.733 120.400 -0.203 0.000 2.174 476 K HA 0.586 4.905 4.320 -0.000 0.000 0.275 476 K C 0.378 176.566 176.600 -0.685 0.000 1.015 476 K CA 0.003 55.990 56.287 -0.500 0.000 0.933 476 K CB 1.909 34.255 32.500 -0.257 0.000 1.025 476 K HN 0.878 nan 8.250 nan 0.000 0.463 477 G N 0.509 108.476 108.800 -1.388 0.000 3.247 477 G HA2 0.521 4.481 3.960 -0.000 0.000 0.199 477 G HA3 0.521 4.481 3.960 -0.000 0.000 0.199 477 G C -0.590 174.103 174.900 -0.347 0.000 1.172 477 G CA -0.213 44.462 45.100 -0.708 0.000 0.844 477 G HN 0.581 nan 8.290 nan 0.000 0.619 478 T N -5.433 109.138 114.554 0.028 0.000 2.716 478 T HA 0.569 4.919 4.350 -0.000 0.000 0.286 478 T C 1.094 175.923 174.700 0.214 0.000 1.052 478 T CA 0.523 62.707 62.100 0.141 0.000 1.024 478 T CB 1.280 70.175 68.868 0.045 0.000 1.349 478 T HN 2.422 nan 8.240 nan 0.000 0.525 479 G N -0.311 108.569 108.800 0.133 0.000 2.245 479 G HA2 -0.184 3.775 3.960 -0.000 0.000 0.264 479 G HA3 -0.184 3.775 3.960 -0.000 0.000 0.264 479 G C 1.030 175.975 174.900 0.074 0.000 0.985 479 G CA 0.397 45.551 45.100 0.091 0.000 0.625 479 G HN 1.688 nan 8.290 nan 0.000 0.536 480 G N -0.011 108.855 108.800 0.110 0.000 3.279 480 G HA2 0.406 4.366 3.960 -0.000 0.000 0.230 480 G HA3 0.406 4.366 3.960 -0.000 0.000 0.230 480 G C 0.968 175.861 174.900 -0.012 0.000 1.230 480 G CA 0.991 46.074 45.100 -0.029 0.000 0.891 480 G HN 0.535 nan 8.290 nan 0.000 0.518 481 E N 0.691 120.908 120.200 0.028 0.000 2.265 481 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 481 E C 2.693 179.293 176.600 -0.000 0.000 0.996 481 E CA 1.236 57.649 56.400 0.021 0.000 0.832 481 E CB 0.082 29.798 29.700 0.026 0.000 0.756 481 E HN 0.548 nan 8.360 nan 0.000 0.491 482 S N 0.459 116.153 115.700 -0.010 0.000 2.336 482 S HA -0.023 4.447 4.470 -0.000 0.000 0.216 482 S C 1.702 176.284 174.600 -0.029 0.000 1.032 482 S CA 0.352 58.542 58.200 -0.016 0.000 0.973 482 S CB -0.090 63.101 63.200 -0.015 0.000 0.888 482 S HN 0.010 nan 8.310 nan 0.000 0.455 483 R N 2.063 122.531 120.500 -0.052 0.000 2.340 483 R HA 0.142 4.482 4.340 -0.000 0.000 0.215 483 R C -0.524 175.736 176.300 -0.066 0.000 1.017 483 R CA 0.276 56.336 56.100 -0.066 0.000 1.111 483 R CB -1.676 28.565 30.300 -0.099 0.000 1.049 483 R HN 0.498 nan 8.270 nan 0.000 0.490 484 D N 0.463 120.837 120.400 -0.044 0.000 2.699 484 D HA -0.205 4.434 4.640 -0.000 0.000 0.239 484 D C -0.634 175.646 176.300 -0.033 0.000 1.136 484 D CA 0.767 54.751 54.000 -0.027 0.000 0.668 484 D CB -1.215 39.573 40.800 -0.020 0.000 1.060 484 D HN 0.263 nan 8.370 nan 0.000 0.429 485 L N 0.346 121.537 121.223 -0.053 0.000 2.294 485 L HA 0.357 4.697 4.340 -0.000 0.000 0.283 485 L C -2.039 174.904 176.870 0.122 0.000 1.015 485 L CA -1.739 53.067 54.840 -0.056 0.000 0.831 485 L CB 1.468 43.287 42.059 -0.400 0.000 1.217 485 L HN -0.339 nan 8.230 nan 0.000 0.420 486 P HA 0.032 nan 4.420 nan 0.000 0.264 486 P C -0.395 177.034 177.300 0.215 0.000 1.183 486 P CA 0.278 63.468 63.100 0.151 0.000 0.763 486 P CB 0.684 32.447 31.700 0.105 0.000 0.807 487 S N 0.920 116.695 115.700 0.125 0.000 2.614 487 S HA 0.715 5.185 4.470 -0.000 0.000 0.265 487 S C 0.544 175.131 174.600 -0.021 0.000 1.303 487 S CA 0.327 58.566 58.200 0.064 0.000 1.000 487 S CB 0.876 64.105 63.200 0.048 0.000 0.935 487 S HN 0.725 nan 8.310 nan 0.000 0.551 488 G N -0.057 108.686 108.800 -0.096 0.000 2.488 488 G HA2 0.367 4.327 3.960 -0.000 0.000 0.301 488 G HA3 0.367 4.327 3.960 -0.000 0.000 0.301 488 G C -0.510 174.316 174.900 -0.122 0.000 1.339 488 G CA -0.413 44.627 45.100 -0.100 0.000 0.803 488 G HN 0.439 nan 8.290 nan 0.000 0.482 489 Q N -0.423 119.317 119.800 -0.100 0.000 1.940 489 Q HA 0.167 4.507 4.340 -0.000 0.000 0.200 489 Q C 2.529 178.454 176.000 -0.126 0.000 0.977 489 Q CA 1.774 57.517 55.803 -0.100 0.000 0.841 489 Q CB -1.142 27.549 28.738 -0.078 0.000 0.901 489 Q HN 1.389 nan 8.270 nan 0.000 0.446 490 G N 1.915 110.649 108.800 -0.110 0.000 3.159 490 G HA2 -0.428 3.532 3.960 -0.000 0.000 0.338 490 G HA3 -0.428 3.532 3.960 -0.000 0.000 0.338 490 G C 1.306 176.122 174.900 -0.140 0.000 1.618 490 G CA 1.569 46.602 45.100 -0.113 0.000 1.726 490 G HN 0.369 nan 8.290 nan 0.000 0.932 491 I N 2.299 122.781 120.570 -0.147 0.000 2.236 491 I HA -0.193 3.977 4.170 -0.000 0.000 0.249 491 I C 2.526 178.570 176.117 -0.122 0.000 1.102 491 I CA 2.279 63.508 61.300 -0.118 0.000 1.365 491 I CB -0.502 37.438 38.000 -0.100 0.000 1.051 491 I HN 0.538 nan 8.210 nan 0.000 0.420 492 N N -0.135 118.493 118.700 -0.120 0.000 2.106 492 N HA -0.150 4.590 4.740 -0.000 0.000 0.188 492 N C 1.489 176.916 175.510 -0.138 0.000 1.029 492 N CA 1.419 54.402 53.050 -0.112 0.000 0.848 492 N CB -0.339 38.092 38.487 -0.093 0.000 1.007 492 N HN 0.533 nan 8.380 nan 0.000 0.423 493 N N 0.974 119.585 118.700 -0.149 0.000 2.381 493 N HA -0.044 4.696 4.740 -0.000 0.000 0.182 493 N C 1.667 177.024 175.510 -0.255 0.000 1.025 493 N CA 0.328 53.269 53.050 -0.182 0.000 0.888 493 N CB 0.084 38.478 38.487 -0.155 0.000 0.965 493 N HN 0.201 nan 8.380 nan 0.000 0.438 494 L N 0.390 121.454 121.223 -0.265 0.000 2.072 494 L HA -0.123 4.217 4.340 -0.000 0.000 0.205 494 L C 1.790 178.478 176.870 -0.304 0.000 1.079 494 L CA 1.104 55.731 54.840 -0.355 0.000 0.752 494 L CB -0.312 41.544 42.059 -0.338 0.000 0.906 494 L HN 0.102 nan 8.230 nan 0.000 0.436 495 D N -0.154 120.112 120.400 -0.222 0.000 2.351 495 D HA -0.156 4.484 4.640 -0.000 0.000 0.216 495 D C 1.746 177.937 176.300 -0.181 0.000 0.968 495 D CA 0.692 54.580 54.000 -0.187 0.000 0.899 495 D CB 0.163 40.881 40.800 -0.136 0.000 0.907 495 D HN 0.175 nan 8.370 nan 0.000 0.514 496 N N -0.524 118.051 118.700 -0.209 0.000 2.392 496 N HA 0.055 4.795 4.740 -0.000 0.000 0.177 496 N C 0.314 175.665 175.510 -0.266 0.000 1.066 496 N CA 0.199 53.128 53.050 -0.203 0.000 0.895 496 N CB 0.561 38.932 38.487 -0.193 0.000 0.988 496 N HN 0.286 nan 8.380 nan 0.000 0.457 497 L N 1.250 122.259 121.223 -0.357 0.000 3.084 497 L HA 0.312 4.652 4.340 -0.000 0.000 0.238 497 L C 1.499 178.215 176.870 -0.256 0.000 1.327 497 L CA -0.163 54.379 54.840 -0.496 0.000 1.094 497 L CB 0.294 41.879 42.059 -0.790 0.000 1.477 497 L HN -0.126 nan 8.230 nan 0.000 0.514 498 R N 0.626 121.030 120.500 -0.160 0.000 2.073 498 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 498 R C 1.678 177.963 176.300 -0.026 0.000 1.134 498 R CA 1.745 57.775 56.100 -0.117 0.000 0.952 498 R CB -0.214 30.023 30.300 -0.105 0.000 0.850 498 R HN 0.531 nan 8.270 nan 0.000 0.433 499 D N -0.153 120.276 120.400 0.048 0.000 2.350 499 D HA -0.186 4.454 4.640 -0.000 0.000 0.216 499 D C 1.173 177.535 176.300 0.103 0.000 0.968 499 D CA 1.079 55.120 54.000 0.070 0.000 0.894 499 D CB -0.166 40.673 40.800 0.064 0.000 0.909 499 D HN 0.260 nan 8.370 nan 0.000 0.520 500 Y N 0.900 121.121 120.300 -0.132 0.000 2.177 500 Y HA 0.159 4.708 4.550 -0.000 0.000 0.291 500 Y C 2.610 178.548 175.900 0.064 0.000 1.117 500 Y CA 0.437 58.453 58.100 -0.140 0.000 1.114 500 Y CB -0.518 37.621 38.460 -0.535 0.000 1.017 500 Y HN -0.116 nan 8.280 nan 0.000 0.505 501 L N -0.476 120.804 121.223 0.096 0.000 2.083 501 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 501 L C 1.832 178.799 176.870 0.161 0.000 1.083 501 L CA 1.335 56.192 54.840 0.028 0.000 0.752 501 L CB -0.552 41.295 42.059 -0.353 0.000 0.899 501 L HN 0.144 nan 8.230 nan 0.000 0.433 502 D N 0.600 121.045 120.400 0.075 0.000 2.123 502 D HA -0.119 4.521 4.640 -0.000 0.000 0.196 502 D C 1.710 178.073 176.300 0.104 0.000 0.992 502 D CA 1.634 55.675 54.000 0.069 0.000 0.833 502 D CB -0.277 40.538 40.800 0.024 0.000 0.954 502 D HN 0.395 nan 8.370 nan 0.000 0.455 503 G N -0.604 108.263 108.800 0.112 0.000 2.147 503 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.244 503 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.244 503 G C 1.207 176.129 174.900 0.037 0.000 1.005 503 G CA 0.854 46.008 45.100 0.089 0.000 0.713 503 G HN 0.337 nan 8.290 nan 0.000 0.515 504 S N -1.555 114.159 115.700 0.023 0.000 2.387 504 S HA 0.320 4.789 4.470 -0.000 0.000 0.221 504 S C 1.312 175.908 174.600 -0.007 0.000 1.041 504 S CA 1.061 59.265 58.200 0.007 0.000 0.959 504 S CB 0.220 63.423 63.200 0.005 0.000 0.843 504 S HN 1.470 nan 8.310 nan 0.000 0.488 505 V N 0.716 120.621 119.914 -0.016 0.000 2.732 505 V HA 0.557 4.676 4.120 -0.000 0.000 0.310 505 V C -0.777 175.286 176.094 -0.051 0.000 1.053 505 V CA -1.348 60.934 62.300 -0.029 0.000 0.957 505 V CB 1.278 33.084 31.823 -0.028 0.000 1.018 505 V HN 0.084 nan 8.190 nan 0.000 0.452 506 K N 2.786 123.155 120.400 -0.051 0.000 2.379 506 K HA 0.468 4.788 4.320 -0.000 0.000 0.284 506 K C 0.027 176.561 176.600 -0.109 0.000 1.044 506 K CA -0.309 55.937 56.287 -0.068 0.000 0.974 506 K CB 1.310 33.781 32.500 -0.048 0.000 0.962 506 K HN 0.831 nan 8.250 nan 0.000 0.474 507 V N -0.165 119.634 119.914 -0.191 0.000 3.262 507 V HA 0.324 4.443 4.120 -0.000 0.000 0.313 507 V C -0.218 175.781 176.094 -0.159 0.000 1.070 507 V CA -1.052 61.074 62.300 -0.290 0.000 1.049 507 V CB 1.223 32.560 31.823 -0.810 0.000 1.157 507 V HN 0.622 nan 8.190 nan 0.000 0.454 508 N N 2.233 120.873 118.700 -0.099 0.000 2.511 508 N HA 0.582 5.322 4.740 -0.000 0.000 0.249 508 N C -0.902 174.621 175.510 0.022 0.000 0.971 508 N CA -0.176 52.859 53.050 -0.025 0.000 0.938 508 N CB 1.473 39.955 38.487 -0.009 0.000 1.131 508 N HN 0.660 nan 8.380 nan 0.000 0.505 509 L N 1.101 122.347 121.223 0.039 0.000 2.334 509 L HA 0.615 4.954 4.340 -0.000 0.000 0.270 509 L C 0.467 177.374 176.870 0.062 0.000 1.018 509 L CA -0.905 53.985 54.840 0.083 0.000 0.811 509 L CB 1.411 43.548 42.059 0.131 0.000 1.271 509 L HN 0.496 nan 8.230 nan 0.000 0.443 510 E N -0.127 120.114 120.200 0.068 0.000 2.413 510 E HA 0.459 4.809 4.350 -0.000 0.000 0.277 510 E C -1.510 175.188 176.600 0.163 0.000 0.958 510 E CA -1.058 55.393 56.400 0.084 0.000 0.779 510 E CB 2.098 31.828 29.700 0.050 0.000 1.278 510 E HN 0.429 nan 8.360 nan 0.000 0.456 511 K N 1.886 122.402 120.400 0.194 0.000 3.167 511 K HA 0.190 4.510 4.320 -0.000 0.000 0.208 511 K C -0.530 176.229 176.600 0.266 0.000 1.159 511 K CA -0.588 55.848 56.287 0.247 0.000 1.018 511 K CB 0.620 33.208 32.500 0.146 0.000 0.927 511 K HN 0.603 nan 8.250 nan 0.000 0.476 512 K N 0.260 120.929 120.400 0.447 0.000 1.941 512 K HA -0.327 3.993 4.320 -0.000 0.000 0.187 512 K C 0.902 177.641 176.600 0.231 0.000 1.490 512 K CA 2.017 58.531 56.287 0.379 0.000 0.446 512 K CB -1.216 31.322 32.500 0.063 0.000 0.688 512 K HN 0.417 nan 8.250 nan 0.000 0.803 513 H N 0.414 119.521 119.070 0.062 0.000 2.489 513 H HA 0.118 4.674 4.556 -0.000 0.000 0.295 513 H C 1.198 176.550 175.328 0.041 0.000 1.082 513 H CA 1.834 57.906 56.048 0.040 0.000 1.295 513 H CB -0.108 29.660 29.762 0.010 0.000 1.380 513 H HN 0.236 nan 8.280 nan 0.000 0.548 514 L N -0.771 120.528 121.223 0.127 0.000 2.362 514 L HA -0.046 4.294 4.340 -0.000 0.000 0.200 514 L C 1.146 178.043 176.870 0.045 0.000 1.229 514 L CA 0.469 55.355 54.840 0.076 0.000 2.770 514 L CB -0.332 41.774 42.059 0.078 0.000 2.643 514 L HN 0.249 nan 8.230 nan 0.000 1.032 515 N N -0.170 118.561 118.700 0.051 0.000 2.314 515 N HA 0.211 4.951 4.740 -0.000 0.000 0.304 515 N C -1.634 173.905 175.510 0.048 0.000 1.073 515 N CA -0.544 52.528 53.050 0.037 0.000 0.822 515 N CB 1.707 40.211 38.487 0.028 0.000 1.280 515 N HN 0.285 nan 8.380 nan 0.000 0.489 516 K N 2.262 122.683 120.400 0.035 0.000 2.432 516 K HA 0.324 4.644 4.320 -0.000 0.000 0.226 516 K C 0.054 176.668 176.600 0.023 0.000 1.057 516 K CA -0.629 55.680 56.287 0.036 0.000 1.034 516 K CB 1.359 33.876 32.500 0.027 0.000 1.561 516 K HN 0.338 nan 8.250 nan 0.000 0.492 517 R N 1.109 121.625 120.500 0.026 0.000 2.490 517 R HA 0.219 4.559 4.340 -0.000 0.000 0.278 517 R C -0.767 175.537 176.300 0.008 0.000 1.069 517 R CA -0.130 55.978 56.100 0.014 0.000 1.080 517 R CB 0.854 31.163 30.300 0.014 0.000 1.030 517 R HN 0.355 nan 8.270 nan 0.000 0.491 518 T N 4.621 119.172 114.554 -0.004 0.000 2.756 518 T HA 0.310 4.659 4.350 -0.000 0.000 0.290 518 T C -1.084 173.602 174.700 -0.023 0.000 0.985 518 T CA -0.577 61.513 62.100 -0.017 0.000 0.955 518 T CB 1.297 70.153 68.868 -0.019 0.000 0.930 518 T HN 0.688 nan 8.240 nan 0.000 0.451 519 Q N 2.028 121.808 119.800 -0.032 0.000 2.737 519 Q HA 0.569 4.909 4.340 -0.000 0.000 0.307 519 Q C -1.020 174.954 176.000 -0.043 0.000 0.905 519 Q CA -1.126 54.656 55.803 -0.034 0.000 0.753 519 Q CB 1.257 29.979 28.738 -0.027 0.000 1.463 519 Q HN 0.629 nan 8.270 nan 0.000 0.455 520 I N 1.400 121.948 120.570 -0.037 0.000 2.352 520 I HA 0.354 4.524 4.170 -0.000 0.000 0.290 520 I C -0.895 175.232 176.117 0.016 0.000 1.036 520 I CA -0.759 60.528 61.300 -0.022 0.000 1.336 520 I CB 0.325 38.309 38.000 -0.026 0.000 1.407 520 I HN 0.703 nan 8.210 nan 0.000 0.497 521 F N 9.967 129.847 119.950 -0.117 0.000 2.629 521 F HA 0.195 4.721 4.527 -0.000 0.000 0.377 521 F C -1.995 173.825 175.800 0.033 0.000 1.101 521 F CA -1.068 56.913 58.000 -0.031 0.000 1.301 521 F CB -0.004 39.004 39.000 0.013 0.000 1.062 521 F HN 0.430 nan 8.300 nan 0.000 0.583 522 P HA 0.134 nan 4.420 nan 0.000 0.271 522 P C -2.492 174.641 177.300 -0.277 0.000 1.218 522 P CA -0.806 62.024 63.100 -0.450 0.000 0.780 522 P CB 0.245 31.636 31.700 -0.516 0.000 0.901 523 P HA 0.348 nan 4.420 nan 0.000 0.279 523 P C -0.119 176.779 177.300 -0.669 0.000 1.282 523 P CA 0.148 62.972 63.100 -0.460 0.000 0.788 523 P CB 0.952 32.391 31.700 -0.434 0.000 1.139 524 G N -1.091 107.013 108.800 -1.160 0.000 2.364 524 G HA2 0.463 4.423 3.960 -0.000 0.000 0.286 524 G HA3 0.463 4.423 3.960 -0.000 0.000 0.286 524 G C -1.690 173.042 174.900 -0.281 0.000 1.241 524 G CA -0.633 44.132 45.100 -0.558 0.000 0.887 524 G HN 0.433 nan 8.290 nan 0.000 0.484 525 I N -0.346 120.256 120.570 0.053 0.000 2.892 525 I HA 0.684 4.854 4.170 -0.000 0.000 0.306 525 I C -0.779 175.480 176.117 0.235 0.000 1.078 525 I CA -1.266 60.064 61.300 0.049 0.000 1.032 525 I CB 2.384 40.168 38.000 -0.359 0.000 1.229 525 I HN 0.250 nan 8.210 nan 0.000 0.435 526 V N 1.948 121.925 119.914 0.104 0.000 2.569 526 V HA 0.389 4.509 4.120 -0.000 0.000 0.301 526 V C -0.297 175.785 176.094 -0.020 0.000 1.044 526 V CA -0.502 61.892 62.300 0.156 0.000 0.874 526 V CB 2.063 33.980 31.823 0.157 0.000 1.002 526 V HN 0.876 nan 8.190 nan 0.000 0.424 527 T N 4.567 119.138 114.554 0.029 0.000 2.792 527 T HA 0.846 5.195 4.350 -0.000 0.000 0.280 527 T C -0.641 174.104 174.700 0.074 0.000 0.990 527 T CA -0.638 61.486 62.100 0.039 0.000 0.960 527 T CB 1.346 70.221 68.868 0.011 0.000 0.939 527 T HN 0.723 nan 8.240 nan 0.000 0.439 528 M N 2.207 121.863 119.600 0.093 0.000 2.572 528 M HA 0.593 5.072 4.480 -0.000 0.000 0.299 528 M C -0.488 175.909 176.300 0.161 0.000 1.205 528 M CA -0.972 54.417 55.300 0.149 0.000 0.876 528 M CB 1.710 34.416 32.600 0.176 0.000 1.728 528 M HN 0.323 nan 8.290 nan 0.000 0.458 529 N N 1.314 120.152 118.700 0.230 0.000 2.551 529 N HA 0.009 4.749 4.740 -0.000 0.000 0.199 529 N C -0.826 174.654 175.510 -0.051 0.000 1.277 529 N CA 0.737 53.844 53.050 0.095 0.000 0.870 529 N CB -0.100 38.449 38.487 0.104 0.000 1.028 529 N HN 0.851 nan 8.380 nan 0.000 0.452 530 E N -1.112 119.117 120.200 0.047 0.000 2.432 530 E HA -0.219 4.131 4.350 -0.000 0.000 0.212 530 E C -1.183 175.329 176.600 -0.147 0.000 1.268 530 E CA 0.041 56.425 56.400 -0.025 0.000 0.692 530 E CB -1.339 28.322 29.700 -0.065 0.000 1.169 530 E HN 0.319 nan 8.360 nan 0.000 0.411 531 Y N -0.231 120.085 120.300 0.027 0.000 2.699 531 Y HA 0.517 5.067 4.550 -0.001 0.000 0.326 531 Y C 0.992 176.908 175.900 0.028 0.000 1.141 531 Y CA -0.114 58.001 58.100 0.023 0.000 1.246 531 Y CB 0.940 39.412 38.460 0.021 0.000 1.426 531 Y HN 0.218 nan 8.280 nan 0.000 0.559 532 S N 0.417 116.248 115.700 0.218 0.000 2.523 532 S HA 0.531 5.001 4.470 -0.000 0.000 0.275 532 S C -0.813 173.856 174.600 0.116 0.000 1.281 532 S CA -0.762 57.514 58.200 0.126 0.000 1.050 532 S CB 0.513 63.767 63.200 0.090 0.000 0.937 532 S HN 0.338 nan 8.310 nan 0.000 0.492 533 V N 4.610 124.587 119.914 0.106 0.000 2.370 533 V HA 0.376 4.496 4.120 -0.000 0.000 0.283 533 V C -2.151 173.985 176.094 0.070 0.000 1.023 533 V CA -1.839 60.525 62.300 0.107 0.000 0.857 533 V CB 0.904 32.830 31.823 0.172 0.000 0.985 533 V HN 0.759 nan 8.190 nan 0.000 0.443 534 P HA 0.116 nan 4.420 nan 0.000 0.268 534 P C 0.791 178.090 177.300 -0.002 0.000 1.204 534 P CA -0.364 62.739 63.100 0.005 0.000 0.768 534 P CB 0.460 32.146 31.700 -0.023 0.000 0.842 535 K N 0.751 121.148 120.400 -0.004 0.000 2.442 535 K HA -0.143 4.177 4.320 -0.000 0.000 0.199 535 K C 0.890 177.466 176.600 -0.040 0.000 1.044 535 K CA 1.814 58.095 56.287 -0.009 0.000 0.941 535 K CB -0.734 31.762 32.500 -0.007 0.000 0.759 535 K HN 0.457 nan 8.250 nan 0.000 0.472 536 T N -1.373 113.146 114.554 -0.058 0.000 3.067 536 T HA 0.037 4.386 4.350 -0.000 0.000 0.257 536 T C 1.545 176.154 174.700 -0.151 0.000 1.105 536 T CA 0.225 62.271 62.100 -0.089 0.000 1.104 536 T CB 0.120 68.939 68.868 -0.082 0.000 0.925 536 T HN 0.195 nan 8.240 nan 0.000 0.498 537 L N 0.181 121.308 121.223 -0.161 0.000 2.388 537 L HA 0.436 4.776 4.340 -0.000 0.000 0.209 537 L C 2.331 178.932 176.870 -0.449 0.000 1.061 537 L CA 0.954 55.614 54.840 -0.300 0.000 0.834 537 L CB -0.255 41.706 42.059 -0.163 0.000 1.029 537 L HN 0.056 nan 8.230 nan 0.000 0.473 538 Q N 0.073 119.802 119.800 -0.118 0.000 2.439 538 Q HA -0.009 4.330 4.340 -0.000 0.000 0.211 538 Q C 1.792 177.778 176.000 -0.023 0.000 0.978 538 Q CA 1.383 57.226 55.803 0.068 0.000 0.897 538 Q CB -0.108 28.703 28.738 0.121 0.000 0.956 538 Q HN 0.566 nan 8.270 nan 0.000 0.483 539 A N -0.478 122.257 122.820 -0.142 0.000 2.030 539 A HA 0.027 4.347 4.320 -0.000 0.000 0.215 539 A C 1.577 179.072 177.584 -0.148 0.000 1.164 539 A CA 0.264 52.245 52.037 -0.094 0.000 0.697 539 A CB 0.004 18.956 19.000 -0.079 0.000 0.827 539 A HN 0.180 nan 8.150 nan 0.000 0.457 540 R N -0.505 119.768 120.500 -0.378 0.000 2.307 540 R HA 0.100 4.440 4.340 -0.000 0.000 0.199 540 R C -0.674 175.510 176.300 -0.195 0.000 1.000 540 R CA 0.153 56.040 56.100 -0.356 0.000 1.023 540 R CB -0.702 29.268 30.300 -0.549 0.000 0.908 540 R HN 0.559 nan 8.270 nan 0.000 0.473 541 F N 0.322 120.357 119.950 0.141 0.000 2.391 541 F HA 0.128 4.655 4.527 -0.000 0.000 0.359 541 F C 1.705 177.598 175.800 0.156 0.000 1.122 541 F CA -0.989 57.134 58.000 0.205 0.000 1.120 541 F CB 1.349 40.453 39.000 0.174 0.000 1.142 541 F HN -0.366 nan 8.300 nan 0.000 0.483 542 V N 0.908 121.052 119.914 0.384 0.000 2.453 542 V HA -0.087 4.033 4.120 -0.000 0.000 0.247 542 V C 0.608 176.766 176.094 0.106 0.000 1.048 542 V CA 1.131 63.572 62.300 0.235 0.000 1.049 542 V CB -0.579 31.418 31.823 0.289 0.000 0.672 542 V HN 0.678 nan 8.190 nan 0.000 0.457 543 K N 0.235 120.635 120.400 0.001 0.000 2.464 543 K HA 0.480 4.800 4.320 -0.000 0.000 0.253 543 K C -1.318 175.163 176.600 -0.199 0.000 0.933 543 K CA -0.600 55.520 56.287 -0.278 0.000 0.801 543 K CB 2.434 34.443 32.500 -0.818 0.000 1.271 543 K HN 0.241 nan 8.250 nan 0.000 0.430 544 Q N 4.565 124.280 119.800 -0.141 0.000 2.337 544 Q HA 0.448 4.788 4.340 -0.000 0.000 0.270 544 Q C -1.405 174.544 176.000 -0.085 0.000 1.043 544 Q CA -0.729 55.048 55.803 -0.044 0.000 0.794 544 Q CB 1.460 30.205 28.738 0.011 0.000 1.281 544 Q HN 0.606 nan 8.270 nan 0.000 0.446 545 I N 3.046 123.612 120.570 -0.006 0.000 2.433 545 I HA 0.320 4.490 4.170 -0.000 0.000 0.292 545 I C -0.830 175.266 176.117 -0.034 0.000 1.001 545 I CA -0.835 60.383 61.300 -0.137 0.000 1.119 545 I CB 1.843 39.664 38.000 -0.298 0.000 1.289 545 I HN 0.508 nan 8.210 nan 0.000 0.438 546 D N 6.709 127.016 120.400 -0.154 0.000 2.329 546 D HA 0.345 4.984 4.640 -0.000 0.000 0.232 546 D C -0.712 175.489 176.300 -0.164 0.000 1.088 546 D CA -0.088 53.884 54.000 -0.047 0.000 0.835 546 D CB 1.428 42.193 40.800 -0.058 0.000 1.078 546 D HN 0.073 nan 8.370 nan 0.000 0.495 547 F N 1.731 121.616 119.950 -0.109 0.000 2.397 547 F HA 0.443 4.970 4.527 -0.001 0.000 0.331 547 F C 1.153 176.900 175.800 -0.087 0.000 1.090 547 F CA -0.421 57.508 58.000 -0.119 0.000 1.065 547 F CB 1.273 40.205 39.000 -0.113 0.000 1.184 547 F HN -0.095 nan 8.300 nan 0.000 0.499 548 R N 1.742 122.262 120.500 0.032 0.000 2.698 548 R HA 0.404 4.744 4.340 -0.000 0.000 0.275 548 R C -2.871 173.409 176.300 -0.033 0.000 1.001 548 R CA -1.991 54.107 56.100 -0.004 0.000 0.896 548 R CB 2.050 32.325 30.300 -0.042 0.000 1.218 548 R HN 0.294 nan 8.270 nan 0.000 0.462 549 P HA 0.076 nan 4.420 nan 0.000 0.266 549 P C -1.068 176.148 177.300 -0.141 0.000 1.195 549 P CA 0.128 63.183 63.100 -0.075 0.000 0.768 549 P CB 0.544 32.209 31.700 -0.058 0.000 0.838 550 K N 1.991 122.250 120.400 -0.235 0.000 2.613 550 K HA 0.115 4.434 4.320 -0.000 0.000 0.248 550 K C 0.246 176.562 176.600 -0.474 0.000 0.959 550 K CA -0.410 55.622 56.287 -0.426 0.000 0.855 550 K CB 1.420 33.483 32.500 -0.728 0.000 1.143 550 K HN 0.396 nan 8.250 nan 0.000 0.437 551 D N 1.931 122.138 120.400 -0.323 0.000 2.126 551 D HA -0.350 4.290 4.640 -0.000 0.000 0.190 551 D C 1.656 177.750 176.300 -0.343 0.000 1.001 551 D CA 1.864 55.666 54.000 -0.330 0.000 0.841 551 D CB -0.590 40.190 40.800 -0.033 0.000 0.949 551 D HN 0.688 nan 8.370 nan 0.000 0.446 552 Y N 0.383 120.680 120.300 -0.005 0.000 2.165 552 Y HA -0.060 4.489 4.550 -0.000 0.000 0.286 552 Y C 2.222 178.166 175.900 0.074 0.000 1.155 552 Y CA 0.660 58.806 58.100 0.076 0.000 1.164 552 Y CB -0.907 37.574 38.460 0.034 0.000 0.978 552 Y HN 0.006 nan 8.280 nan 0.000 0.513 553 L N 0.524 121.532 121.223 -0.359 0.000 2.083 553 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 553 L C 2.830 179.835 176.870 0.225 0.000 1.083 553 L CA 1.959 56.814 54.840 0.025 0.000 0.752 553 L CB -0.491 41.407 42.059 -0.269 0.000 0.899 553 L HN 0.321 nan 8.230 nan 0.000 0.433 554 K N -0.789 119.576 120.400 -0.058 0.000 2.007 554 K HA -0.163 4.157 4.320 -0.000 0.000 0.206 554 K C 2.189 178.762 176.600 -0.045 0.000 1.047 554 K CA 1.027 57.258 56.287 -0.092 0.000 0.937 554 K CB -0.047 32.296 32.500 -0.262 0.000 0.718 554 K HN 0.318 nan 8.250 nan 0.000 0.438 555 H N 0.196 119.305 119.070 0.067 0.000 2.456 555 H HA -0.137 4.419 4.556 -0.000 0.000 0.296 555 H C 2.365 177.742 175.328 0.081 0.000 1.079 555 H CA 1.172 57.259 56.048 0.064 0.000 1.322 555 H CB -0.693 29.110 29.762 0.069 0.000 1.388 555 H HN 0.374 nan 8.280 nan 0.000 0.538 556 C N 0.671 120.111 119.300 0.232 0.000 2.440 556 C HA -0.036 4.424 4.460 -0.000 0.000 0.278 556 C C 2.803 177.854 174.990 0.101 0.000 1.295 556 C CA 0.226 59.366 59.018 0.204 0.000 1.738 556 C CB -1.349 26.582 27.740 0.319 0.000 1.987 556 C HN 0.424 nan 8.230 nan 0.000 0.492 557 L N 0.506 121.745 121.223 0.026 0.000 2.141 557 L HA -0.093 4.247 4.340 -0.000 0.000 0.209 557 L C 2.671 179.521 176.870 -0.033 0.000 1.094 557 L CA 1.591 56.362 54.840 -0.115 0.000 0.763 557 L CB -0.741 41.187 42.059 -0.218 0.000 0.908 557 L HN 0.444 nan 8.230 nan 0.000 0.437 558 E N 0.279 120.496 120.200 0.028 0.000 2.118 558 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 558 E C 1.736 178.369 176.600 0.055 0.000 0.992 558 E CA 1.082 57.510 56.400 0.046 0.000 0.804 558 E CB 0.019 29.774 29.700 0.091 0.000 0.741 558 E HN 0.413 nan 8.360 nan 0.000 0.458 559 R N -0.416 120.129 120.500 0.074 0.000 2.427 559 R HA 0.194 4.534 4.340 -0.000 0.000 0.262 559 R C 0.106 176.479 176.300 0.122 0.000 0.943 559 R CA 0.051 56.201 56.100 0.082 0.000 1.081 559 R CB 0.900 31.248 30.300 0.080 0.000 1.166 559 R HN -0.143 nan 8.270 nan 0.000 0.534 560 S N 0.014 115.793 115.700 0.131 0.000 2.825 560 S HA 0.097 4.567 4.470 -0.000 0.000 0.242 560 S C 0.282 174.975 174.600 0.154 0.000 0.980 560 S CA -0.462 57.903 58.200 0.276 0.000 1.107 560 S CB 0.557 63.856 63.200 0.165 0.000 1.172 560 S HN 0.246 nan 8.310 nan 0.000 0.483 561 E N 1.036 121.320 120.200 0.141 0.000 2.284 561 E HA -0.231 4.119 4.350 -0.000 0.000 0.200 561 E C 1.352 177.972 176.600 0.033 0.000 1.008 561 E CA 1.587 58.011 56.400 0.040 0.000 0.829 561 E CB -0.414 29.315 29.700 0.048 0.000 0.744 561 E HN 0.898 nan 8.360 nan 0.000 0.491 562 F N -0.517 119.367 119.950 -0.111 0.000 2.365 562 F HA -0.029 4.498 4.527 -0.000 0.000 0.300 562 F C 1.798 177.479 175.800 -0.198 0.000 1.090 562 F CA 0.377 58.301 58.000 -0.126 0.000 1.408 562 F CB -0.342 38.600 39.000 -0.096 0.000 1.060 562 F HN -0.122 nan 8.300 nan 0.000 0.534 563 L N 0.362 120.979 121.223 -1.009 0.000 2.456 563 L HA -0.088 4.252 4.340 -0.000 0.000 0.224 563 L C 1.919 178.441 176.870 -0.580 0.000 1.148 563 L CA 0.719 54.992 54.840 -0.944 0.000 0.825 563 L CB -0.292 41.180 42.059 -0.978 0.000 0.937 563 L HN 0.405 nan 8.230 nan 0.000 0.450 564 L N -1.782 119.201 121.223 -0.400 0.000 2.515 564 L HA 0.032 4.372 4.340 -0.000 0.000 0.202 564 L C 2.268 179.028 176.870 -0.183 0.000 1.056 564 L CA 0.204 54.877 54.840 -0.278 0.000 0.847 564 L CB -0.112 41.812 42.059 -0.225 0.000 1.131 564 L HN 0.078 nan 8.230 nan 0.000 0.484 565 E N 0.830 120.952 120.200 -0.129 0.000 2.118 565 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 565 E C 1.606 178.163 176.600 -0.071 0.000 0.992 565 E CA 0.974 57.334 56.400 -0.067 0.000 0.804 565 E CB 0.033 29.724 29.700 -0.015 0.000 0.741 565 E HN 0.299 nan 8.360 nan 0.000 0.458 566 K N 0.360 120.690 120.400 -0.117 0.000 2.418 566 K HA 0.072 4.392 4.320 -0.000 0.000 0.195 566 K C 0.126 176.617 176.600 -0.182 0.000 1.035 566 K CA 0.080 56.289 56.287 -0.129 0.000 1.003 566 K CB 0.234 32.620 32.500 -0.190 0.000 0.793 566 K HN 0.038 nan 8.250 nan 0.000 0.494 567 R N 0.501 120.875 120.500 -0.209 0.000 3.152 567 R HA -0.165 4.175 4.340 -0.000 0.000 0.252 567 R C 0.717 176.869 176.300 -0.246 0.000 0.930 567 R CA 0.119 56.110 56.100 -0.182 0.000 0.642 567 R CB -2.143 28.108 30.300 -0.083 0.000 1.205 567 R HN 0.241 nan 8.270 nan 0.000 0.452 568 I N 0.297 120.614 120.570 -0.420 0.000 2.899 568 I HA -0.090 4.080 4.170 -0.000 0.000 0.257 568 I C 2.283 178.229 176.117 -0.286 0.000 1.115 568 I CA 0.302 61.251 61.300 -0.585 0.000 1.451 568 I CB -0.194 37.220 38.000 -0.977 0.000 1.251 568 I HN 0.353 nan 8.210 nan 0.000 0.456 569 I N 1.329 121.722 120.570 -0.294 0.000 3.010 569 I HA -0.219 3.951 4.170 -0.000 0.000 0.271 569 I C 1.428 177.543 176.117 -0.004 0.000 1.293 569 I CA 1.507 62.737 61.300 -0.117 0.000 1.452 569 I CB -1.482 36.361 38.000 -0.262 0.000 1.082 569 I HN 0.539 nan 8.210 nan 0.000 0.484 570 Q N 0.701 120.473 119.800 -0.047 0.000 2.165 570 Q HA 0.366 4.706 4.340 -0.000 0.000 0.245 570 Q C 0.330 176.350 176.000 0.034 0.000 0.841 570 Q CA -0.350 55.456 55.803 0.006 0.000 1.078 570 Q CB 0.139 28.862 28.738 -0.025 0.000 1.169 570 Q HN 0.351 nan 8.270 nan 0.000 0.475 571 S N -1.193 114.552 115.700 0.073 0.000 2.681 571 S HA 0.681 5.151 4.470 -0.000 0.000 0.299 571 S C 0.856 175.540 174.600 0.140 0.000 1.113 571 S CA -0.108 58.176 58.200 0.140 0.000 1.013 571 S CB 1.369 64.748 63.200 0.299 0.000 1.076 571 S HN 0.358 nan 8.310 nan 0.000 0.534 572 G N 1.715 110.581 108.800 0.110 0.000 2.408 572 G HA2 0.012 3.972 3.960 -0.000 0.000 0.213 572 G HA3 0.012 3.972 3.960 -0.000 0.000 0.213 572 G C 1.187 176.112 174.900 0.042 0.000 1.177 572 G CA 0.429 45.562 45.100 0.055 0.000 0.802 572 G HN 0.614 nan 8.290 nan 0.000 0.533 573 I N 2.271 122.869 120.570 0.046 0.000 2.181 573 I HA -0.261 3.909 4.170 -0.000 0.000 0.247 573 I C 3.173 179.337 176.117 0.078 0.000 1.081 573 I CA 1.325 62.601 61.300 -0.040 0.000 1.340 573 I CB -0.449 37.424 38.000 -0.211 0.000 1.036 573 I HN 0.230 nan 8.210 nan 0.000 0.417 574 A N -0.006 123.003 122.820 0.315 0.000 1.865 574 A HA -0.201 4.119 4.320 -0.000 0.000 0.217 574 A C 2.356 180.041 177.584 0.168 0.000 1.191 574 A CA 1.837 54.076 52.037 0.337 0.000 0.623 574 A CB -1.039 18.168 19.000 0.345 0.000 0.826 574 A HN 0.414 nan 8.150 nan 0.000 0.444 575 L N -1.136 120.163 121.223 0.127 0.000 2.012 575 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 575 L C 2.604 179.505 176.870 0.052 0.000 1.073 575 L CA 1.368 56.266 54.840 0.096 0.000 0.748 575 L CB -0.601 41.504 42.059 0.076 0.000 0.891 575 L HN 0.496 nan 8.230 nan 0.000 0.431 576 L N -0.076 121.118 121.223 -0.049 0.000 2.042 576 L HA -0.237 4.103 4.340 -0.000 0.000 0.210 576 L C 2.320 179.147 176.870 -0.071 0.000 1.076 576 L CA 1.734 56.475 54.840 -0.167 0.000 0.749 576 L CB -0.473 41.373 42.059 -0.356 0.000 0.893 576 L HN 0.116 nan 8.230 nan 0.000 0.432 577 L N -1.413 119.773 121.223 -0.061 0.000 2.046 577 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 577 L C 2.643 179.589 176.870 0.127 0.000 1.077 577 L CA 1.870 56.688 54.840 -0.036 0.000 0.747 577 L CB -0.397 41.620 42.059 -0.069 0.000 0.896 577 L HN 0.421 nan 8.230 nan 0.000 0.432 578 M N -0.462 119.242 119.600 0.173 0.000 2.149 578 M HA -0.261 4.218 4.480 -0.000 0.000 0.261 578 M C 2.144 178.692 176.300 0.413 0.000 1.064 578 M CA 1.794 57.286 55.300 0.321 0.000 1.102 578 M CB -0.001 32.752 32.600 0.256 0.000 1.369 578 M HN 0.217 nan 8.290 nan 0.000 0.408 579 L N -0.310 121.097 121.223 0.307 0.000 2.156 579 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 579 L C 2.227 179.415 176.870 0.531 0.000 1.095 579 L CA 0.897 55.965 54.840 0.380 0.000 0.770 579 L CB -0.415 41.843 42.059 0.332 0.000 0.914 579 L HN 0.365 nan 8.230 nan 0.000 0.439 580 I N -1.488 119.315 120.570 0.389 0.000 2.353 580 I HA -0.299 3.870 4.170 -0.000 0.000 0.248 580 I C 2.325 178.609 176.117 0.278 0.000 1.119 580 I CA 1.201 62.654 61.300 0.255 0.000 1.417 580 I CB -0.315 37.750 38.000 0.107 0.000 1.078 580 I HN 0.508 nan 8.210 nan 0.000 0.421 581 W N 0.702 122.057 121.300 0.091 0.000 2.436 581 W HA -0.190 4.470 4.660 -0.000 0.000 0.284 581 W C 1.727 178.180 176.519 -0.110 0.000 1.225 581 W CA 1.327 58.638 57.345 -0.058 0.000 1.271 581 W CB 0.096 29.452 29.460 -0.173 0.000 1.114 581 W HN 0.115 nan 8.180 nan 0.000 0.559 582 Y N 0.074 120.440 120.300 0.109 0.000 2.488 582 Y HA 0.184 4.734 4.550 -0.000 0.000 0.262 582 Y C 1.311 177.239 175.900 0.047 0.000 1.108 582 Y CA 0.366 58.480 58.100 0.023 0.000 1.299 582 Y CB -1.138 37.403 38.460 0.136 0.000 1.231 582 Y HN -0.555 nan 8.280 nan 0.000 0.507 583 R N 2.096 122.788 120.500 0.320 0.000 2.547 583 R HA -0.071 4.268 4.340 -0.000 0.000 0.269 583 R C -2.613 173.840 176.300 0.255 0.000 0.968 583 R CA -0.584 55.641 56.100 0.208 0.000 1.101 583 R CB -1.076 29.337 30.300 0.189 0.000 0.898 583 R HN 0.130 nan 8.270 nan 0.000 0.416 584 P HA 0.063 nan 4.420 nan 0.000 0.278 584 P C 0.829 178.287 177.300 0.264 0.000 1.238 584 P CA -0.394 62.787 63.100 0.135 0.000 0.794 584 P CB 0.663 32.395 31.700 0.053 0.000 0.955 585 V N 2.192 122.206 119.914 0.166 0.000 2.453 585 V HA -0.304 3.816 4.120 -0.000 0.000 0.252 585 V C 2.182 178.429 176.094 0.256 0.000 1.068 585 V CA 2.714 65.106 62.300 0.154 0.000 1.070 585 V CB -1.519 30.330 31.823 0.044 0.000 0.664 585 V HN 0.693 nan 8.190 nan 0.000 0.461 586 A N -0.695 122.237 122.820 0.186 0.000 2.066 586 A HA -0.157 4.162 4.320 -0.000 0.000 0.218 586 A C 2.065 179.758 177.584 0.182 0.000 1.157 586 A CA 1.236 53.367 52.037 0.157 0.000 0.670 586 A CB -0.366 18.690 19.000 0.093 0.000 0.804 586 A HN 0.623 nan 8.150 nan 0.000 0.453 587 E N -1.388 118.918 120.200 0.176 0.000 2.482 587 E HA 0.036 4.386 4.350 -0.000 0.000 0.196 587 E C -0.694 175.961 176.600 0.092 0.000 1.047 587 E CA -0.069 56.358 56.400 0.045 0.000 0.869 587 E CB -0.001 29.467 29.700 -0.386 0.000 0.836 587 E HN 0.642 nan 8.360 nan 0.000 0.520 588 F N 0.443 120.476 119.950 0.139 0.000 2.440 588 F HA 0.440 4.967 4.527 -0.000 0.000 0.328 588 F C 0.649 176.501 175.800 0.086 0.000 1.070 588 F CA -1.362 56.726 58.000 0.146 0.000 1.011 588 F CB 0.640 39.738 39.000 0.163 0.000 1.226 588 F HN -0.232 nan 8.300 nan 0.000 0.491 589 A N 1.357 124.321 122.820 0.240 0.000 2.498 589 A HA 0.081 4.401 4.320 -0.000 0.000 0.239 589 A C 1.435 179.094 177.584 0.124 0.000 1.068 589 A CA -0.109 52.000 52.037 0.119 0.000 0.766 589 A CB 0.138 19.161 19.000 0.039 0.000 1.003 589 A HN 0.981 nan 8.150 nan 0.000 0.497 590 Q N 2.327 122.178 119.800 0.085 0.000 2.096 590 Q HA -0.226 4.114 4.340 -0.000 0.000 0.208 590 Q C 1.728 177.766 176.000 0.063 0.000 0.993 590 Q CA 2.508 58.354 55.803 0.072 0.000 0.862 590 Q CB -0.293 28.476 28.738 0.051 0.000 0.915 590 Q HN 1.017 nan 8.270 nan 0.000 0.416 591 S N -0.827 114.904 115.700 0.052 0.000 2.723 591 S HA -0.044 4.426 4.470 -0.000 0.000 0.231 591 S C 1.299 175.935 174.600 0.061 0.000 0.967 591 S CA 0.688 58.917 58.200 0.047 0.000 0.958 591 S CB -0.011 63.209 63.200 0.033 0.000 0.778 591 S HN 0.569 nan 8.310 nan 0.000 0.537 592 I N -0.772 119.846 120.570 0.081 0.000 4.620 592 I HA 0.129 4.298 4.170 -0.000 0.000 0.347 592 I C 1.577 177.735 176.117 0.069 0.000 1.302 592 I CA -0.123 61.234 61.300 0.095 0.000 1.277 592 I CB 0.256 38.344 38.000 0.145 0.000 1.566 592 I HN 0.170 nan 8.210 nan 0.000 0.547 593 Q N 0.310 120.146 119.800 0.060 0.000 2.124 593 Q HA -0.197 4.142 4.340 -0.000 0.000 0.202 593 Q C 2.221 178.223 176.000 0.002 0.000 0.977 593 Q CA 1.955 57.770 55.803 0.020 0.000 0.850 593 Q CB -0.199 28.569 28.738 0.050 0.000 0.901 593 Q HN 0.591 nan 8.270 nan 0.000 0.429 594 S N 1.124 116.840 115.700 0.026 0.000 2.365 594 S HA -0.219 4.251 4.470 -0.000 0.000 0.225 594 S C 1.962 176.584 174.600 0.037 0.000 1.039 594 S CA 1.182 59.398 58.200 0.026 0.000 1.033 594 S CB -0.147 63.072 63.200 0.033 0.000 0.887 594 S HN 0.296 nan 8.310 nan 0.000 0.447 595 R N 0.014 120.552 120.500 0.064 0.000 2.115 595 R HA 0.068 4.408 4.340 -0.000 0.000 0.230 595 R C 2.311 178.700 176.300 0.148 0.000 1.111 595 R CA 1.341 57.520 56.100 0.131 0.000 0.976 595 R CB -0.365 30.033 30.300 0.164 0.000 0.870 595 R HN 0.452 nan 8.270 nan 0.000 0.445 596 I N 0.362 120.931 120.570 -0.002 0.000 2.226 596 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 596 I C 2.388 178.484 176.117 -0.035 0.000 1.100 596 I CA 1.233 62.451 61.300 -0.137 0.000 1.374 596 I CB -1.029 36.649 38.000 -0.538 0.000 1.057 596 I HN -0.050 nan 8.210 nan 0.000 0.413 597 V N 1.067 120.963 119.914 -0.031 0.000 2.261 597 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 597 V C 2.480 178.584 176.094 0.018 0.000 1.047 597 V CA 1.742 64.036 62.300 -0.010 0.000 1.015 597 V CB -0.707 31.108 31.823 -0.013 0.000 0.642 597 V HN 0.408 nan 8.190 nan 0.000 0.446 598 E N -1.202 119.012 120.200 0.022 0.000 2.114 598 E HA -0.303 4.047 4.350 -0.000 0.000 0.199 598 E C 1.999 178.552 176.600 -0.079 0.000 1.008 598 E CA 2.137 58.515 56.400 -0.037 0.000 0.810 598 E CB -0.252 29.420 29.700 -0.047 0.000 0.739 598 E HN 0.731 nan 8.360 nan 0.000 0.456 599 W N 0.862 122.149 121.300 -0.022 0.000 2.476 599 W HA -0.017 4.643 4.660 -0.000 0.000 0.281 599 W C 2.173 178.704 176.519 0.020 0.000 1.230 599 W CA 0.614 57.957 57.345 -0.004 0.000 1.287 599 W CB 0.146 29.596 29.460 -0.016 0.000 1.108 599 W HN -0.078 nan 8.180 nan 0.000 0.567 600 K N 0.201 120.716 120.400 0.191 0.000 2.211 600 K HA -0.151 4.168 4.320 -0.000 0.000 0.203 600 K C 1.596 178.245 176.600 0.081 0.000 1.050 600 K CA 1.413 57.773 56.287 0.122 0.000 0.945 600 K CB -0.115 32.399 32.500 0.024 0.000 0.732 600 K HN 0.254 nan 8.250 nan 0.000 0.451 601 E N 0.189 120.411 120.200 0.036 0.000 2.076 601 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 601 E C 2.024 178.628 176.600 0.007 0.000 0.979 601 E CA 0.606 57.008 56.400 0.004 0.000 0.807 601 E CB 0.037 29.720 29.700 -0.029 0.000 0.761 601 E HN 0.090 nan 8.360 nan 0.000 0.454 602 R N 1.267 121.744 120.500 -0.039 0.000 2.083 602 R HA -0.157 4.182 4.340 -0.000 0.000 0.237 602 R C 1.985 178.316 176.300 0.052 0.000 1.137 602 R CA 1.263 57.309 56.100 -0.090 0.000 0.951 602 R CB -0.614 29.486 30.300 -0.333 0.000 0.851 602 R HN 0.074 nan 8.270 nan 0.000 0.434 603 L N 1.033 122.384 121.223 0.213 0.000 2.201 603 L HA -0.062 4.278 4.340 -0.000 0.000 0.212 603 L C 1.829 179.006 176.870 0.512 0.000 1.105 603 L CA 1.971 57.068 54.840 0.428 0.000 0.775 603 L CB -0.849 41.551 42.059 0.569 0.000 0.913 603 L HN 0.345 nan 8.230 nan 0.000 0.440 604 D N -0.201 120.391 120.400 0.321 0.000 2.085 604 D HA -0.219 4.420 4.640 -0.000 0.000 0.199 604 D C 2.148 178.544 176.300 0.160 0.000 0.981 604 D CA 1.142 55.290 54.000 0.247 0.000 0.834 604 D CB 0.031 40.883 40.800 0.085 0.000 0.992 604 D HN 0.108 nan 8.370 nan 0.000 0.457 605 K N -0.253 120.190 120.400 0.071 0.000 2.442 605 K HA -0.132 4.188 4.320 -0.000 0.000 0.199 605 K C 1.435 178.011 176.600 -0.039 0.000 1.044 605 K CA 0.860 57.152 56.287 0.008 0.000 0.941 605 K CB 0.213 32.699 32.500 -0.023 0.000 0.759 605 K HN 0.085 nan 8.250 nan 0.000 0.472 606 E N -0.589 119.588 120.200 -0.038 0.000 2.099 606 E HA 0.072 4.422 4.350 -0.000 0.000 0.191 606 E C -0.212 176.052 176.600 -0.560 0.000 0.962 606 E CA 0.680 56.884 56.400 -0.326 0.000 0.826 606 E CB 0.296 29.773 29.700 -0.371 0.000 0.788 606 E HN 0.060 nan 8.360 nan 0.000 0.461 607 F N -0.086 119.929 119.950 0.108 0.000 2.563 607 F HA 0.321 4.848 4.527 -0.000 0.000 0.316 607 F C 0.459 176.396 175.800 0.229 0.000 1.076 607 F CA -1.221 56.856 58.000 0.129 0.000 0.921 607 F CB 1.530 40.545 39.000 0.026 0.000 1.209 607 F HN -0.317 nan 8.300 nan 0.000 0.462 608 S N 2.256 118.171 115.700 0.357 0.000 2.617 608 S HA 0.347 4.817 4.470 -0.000 0.000 0.283 608 S C 0.804 175.606 174.600 0.337 0.000 1.189 608 S CA -0.719 57.644 58.200 0.271 0.000 1.036 608 S CB 1.239 64.538 63.200 0.165 0.000 1.014 608 S HN 0.890 nan 8.310 nan 0.000 0.522 609 L N 2.967 124.336 121.223 0.243 0.000 2.187 609 L HA -0.102 4.237 4.340 -0.000 0.000 0.213 609 L C 2.297 179.307 176.870 0.234 0.000 1.100 609 L CA 1.994 56.972 54.840 0.229 0.000 0.765 609 L CB -0.440 41.662 42.059 0.071 0.000 0.904 609 L HN 0.959 nan 8.230 nan 0.000 0.437 610 S N -2.784 113.020 115.700 0.173 0.000 2.470 610 S HA -0.006 4.464 4.470 -0.000 0.000 0.222 610 S C 1.726 176.410 174.600 0.139 0.000 1.024 610 S CA 0.505 58.779 58.200 0.124 0.000 0.931 610 S CB -0.211 63.029 63.200 0.067 0.000 0.791 610 S HN 0.205 nan 8.310 nan 0.000 0.513 611 V N 1.311 121.340 119.914 0.191 0.000 2.295 611 V HA -0.154 3.965 4.120 -0.000 0.000 0.246 611 V C 2.239 178.458 176.094 0.208 0.000 1.049 611 V CA 2.084 64.501 62.300 0.195 0.000 1.024 611 V CB -0.916 31.054 31.823 0.244 0.000 0.648 611 V HN 0.616 nan 8.190 nan 0.000 0.447 612 Y N 0.837 121.231 120.300 0.156 0.000 2.114 612 Y HA -0.279 4.271 4.550 -0.000 0.000 0.284 612 Y C 2.727 178.687 175.900 0.101 0.000 1.143 612 Y CA 2.278 60.421 58.100 0.072 0.000 1.135 612 Y CB -0.478 38.031 38.460 0.081 0.000 0.980 612 Y HN 0.236 nan 8.280 nan 0.000 0.499 613 Q N 0.544 120.389 119.800 0.075 0.000 2.248 613 Q HA -0.274 4.066 4.340 -0.000 0.000 0.208 613 Q C 2.225 178.202 176.000 -0.038 0.000 0.984 613 Q CA 1.915 57.706 55.803 -0.021 0.000 0.875 613 Q CB -0.211 28.585 28.738 0.097 0.000 0.910 613 Q HN 0.536 nan 8.270 nan 0.000 0.433 614 K N -0.327 120.075 120.400 0.003 0.000 2.217 614 K HA -0.092 4.227 4.320 -0.000 0.000 0.202 614 K C 1.839 178.498 176.600 0.098 0.000 1.051 614 K CA 0.841 57.165 56.287 0.061 0.000 0.952 614 K CB 0.081 32.617 32.500 0.060 0.000 0.736 614 K HN 0.257 nan 8.250 nan 0.000 0.453 615 M N 0.370 119.946 119.600 -0.041 0.000 2.123 615 M HA -0.086 4.394 4.480 -0.000 0.000 0.263 615 M C 1.938 178.202 176.300 -0.060 0.000 1.069 615 M CA 1.378 56.648 55.300 -0.050 0.000 1.133 615 M CB -0.083 32.433 32.600 -0.140 0.000 1.356 615 M HN -0.043 nan 8.290 nan 0.000 0.415 616 K N -0.169 120.115 120.400 -0.194 0.000 2.280 616 K HA -0.148 4.172 4.320 -0.000 0.000 0.202 616 K C 1.806 178.420 176.600 0.023 0.000 1.047 616 K CA 1.179 57.407 56.287 -0.099 0.000 0.942 616 K CB -0.249 32.167 32.500 -0.139 0.000 0.739 616 K HN 0.217 nan 8.250 nan 0.000 0.457 617 F N 2.821 122.723 119.950 -0.080 0.000 2.084 617 F HA -0.153 4.374 4.527 -0.000 0.000 0.296 617 F C 1.625 177.409 175.800 -0.026 0.000 1.111 617 F CA 1.450 59.421 58.000 -0.048 0.000 1.224 617 F CB -0.418 38.562 39.000 -0.034 0.000 0.991 617 F HN -0.009 nan 8.300 nan 0.000 0.471 618 N N 0.378 119.051 118.700 -0.046 0.000 2.137 618 N HA -0.177 4.563 4.740 -0.000 0.000 0.190 618 N C 1.951 177.415 175.510 -0.076 0.000 1.017 618 N CA 1.676 54.667 53.050 -0.098 0.000 0.859 618 N CB -0.725 37.797 38.487 0.059 0.000 1.002 618 N HN 0.259 nan 8.380 nan 0.000 0.428 619 V N 0.900 120.810 119.914 -0.007 0.000 2.244 619 V HA -0.162 3.958 4.120 -0.000 0.000 0.244 619 V C 2.244 178.337 176.094 -0.002 0.000 1.042 619 V CA 1.809 64.159 62.300 0.083 0.000 1.006 619 V CB -1.120 30.769 31.823 0.110 0.000 0.641 619 V HN 0.338 nan 8.190 nan 0.000 0.446 620 A N -0.753 121.952 122.820 -0.191 0.000 2.139 620 A HA -0.211 4.108 4.320 -0.000 0.000 0.221 620 A C 2.146 179.436 177.584 -0.490 0.000 1.159 620 A CA 1.818 53.556 52.037 -0.498 0.000 0.662 620 A CB -0.400 18.363 19.000 -0.396 0.000 0.796 620 A HN 0.442 nan 8.150 nan 0.000 0.463 621 M N -2.569 116.830 119.600 -0.335 0.000 2.257 621 M HA 0.172 4.652 4.480 -0.000 0.000 0.260 621 M C 1.790 178.058 176.300 -0.053 0.000 1.102 621 M CA 1.718 56.856 55.300 -0.271 0.000 1.169 621 M CB -1.271 31.094 32.600 -0.391 0.000 1.323 621 M HN 0.777 nan 8.290 nan 0.000 0.447 622 G N 0.347 109.172 108.800 0.042 0.000 2.370 622 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.174 622 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.174 622 G C 0.062 175.037 174.900 0.124 0.000 1.002 622 G CA -0.111 45.097 45.100 0.179 0.000 0.730 622 G HN 0.416 nan 8.290 nan 0.000 0.497 623 I N 1.489 122.092 120.570 0.054 0.000 2.793 623 I HA 0.722 4.892 4.170 -0.000 0.000 0.313 623 I C 1.149 177.316 176.117 0.084 0.000 0.998 623 I CA -0.432 60.899 61.300 0.051 0.000 1.140 623 I CB 1.293 39.300 38.000 0.011 0.000 1.327 623 I HN 0.171 nan 8.210 nan 0.000 0.491 624 G N 2.879 111.732 108.800 0.088 0.000 2.568 624 G HA2 0.147 4.107 3.960 -0.000 0.000 0.231 624 G HA3 0.147 4.107 3.960 -0.000 0.000 0.231 624 G C 0.915 175.891 174.900 0.127 0.000 1.261 624 G CA 0.136 45.306 45.100 0.117 0.000 0.855 624 G HN 0.785 nan 8.290 nan 0.000 0.576 625 V N 0.834 120.851 119.914 0.171 0.000 2.453 625 V HA 0.024 4.144 4.120 -0.000 0.000 0.247 625 V C 2.161 178.343 176.094 0.147 0.000 1.048 625 V CA 1.080 63.478 62.300 0.164 0.000 1.049 625 V CB -0.667 31.273 31.823 0.196 0.000 0.672 625 V HN 0.545 nan 8.190 nan 0.000 0.457 626 L N 0.881 122.193 121.223 0.149 0.000 2.715 626 L HA 0.304 4.644 4.340 -0.000 0.000 0.238 626 L C 0.283 177.195 176.870 0.070 0.000 1.212 626 L CA -0.138 54.762 54.840 0.100 0.000 1.017 626 L CB -0.829 41.256 42.059 0.044 0.000 1.269 626 L HN 0.350 nan 8.230 nan 0.000 0.452 627 D N 0.000 120.449 120.400 0.081 0.000 6.856 627 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 627 D CA 0.000 54.042 54.000 0.070 0.000 0.868 627 D CB 0.000 40.843 40.800 0.072 0.000 0.688 627 D HN 0.000 nan 8.370 nan 0.000 0.683