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 1j3j_1_D DATA FIRST_RESID 283 DATA SEQUENCE DDEEEDDFVY FNFNKEKEEK NKNSIHPNDF QIYNSLKYKY HPEYQYLNII DATA SEQUENCE YDIMMNGNKQ SDRTGVGVLS KFGYIMKFDL SQYFPLLTTK KLFLRGIIEE DATA SEQUENCE LLWFIRGETN GNTLLNKNVR IWEANGTREF LDNRKLFHRE VNDLGPIYGF DATA SEQUENCE QWRHFGAEYT NMYDNYENKG VDQLKNIINL IKNDPTSRRI LLCAWNVKDL DATA SEQUENCE DQMALPPCHI LCQFYVFDGK LSCIMYQRSC DLGLGVPFNI ASYSIFTHMI DATA SEQUENCE AQVCNLQPAQ FIHVLGNAHV YNNHIDSLKI QLNRIPYPFP TLKLNPDIKN DATA SEQUENCE IEDFTISDFT IQNYVHHEKI SMDMAA 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 283 D HA 0.000 nan 4.640 nan 0.000 0.175 283 D C 0.000 176.278 176.300 -0.036 0.000 2.045 283 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 283 D CB 0.000 40.786 40.800 -0.024 0.000 0.688 284 D N 0.978 121.357 120.400 -0.035 0.000 2.348 284 D HA 0.035 4.699 4.640 0.041 0.000 0.211 284 D C 1.498 177.770 176.300 -0.048 0.000 0.998 284 D CA 0.415 54.389 54.000 -0.043 0.000 0.873 284 D CB 0.307 41.086 40.800 -0.035 0.000 0.925 284 D HN 0.205 nan 8.370 nan 0.000 0.524 285 E N 1.136 121.314 120.200 -0.036 0.000 2.055 285 E HA -0.231 4.144 4.350 0.041 0.000 0.209 285 E C 1.379 177.947 176.600 -0.053 0.000 1.036 285 E CA 1.464 57.845 56.400 -0.032 0.000 0.849 285 E CB -0.065 29.622 29.700 -0.022 0.000 0.767 285 E HN 0.123 nan 8.360 nan 0.000 0.461 286 E N -0.220 119.946 120.200 -0.057 0.000 2.511 286 E HA -0.060 4.314 4.350 0.041 0.000 0.196 286 E C 1.547 178.092 176.600 -0.092 0.000 1.066 286 E CA 0.464 56.817 56.400 -0.077 0.000 0.871 286 E CB 0.063 29.727 29.700 -0.058 0.000 0.863 286 E HN 0.393 nan 8.360 nan 0.000 0.520 287 E N 0.668 120.814 120.200 -0.089 0.000 2.072 287 E HA -0.191 4.183 4.350 0.041 0.000 0.190 287 E C 0.970 177.502 176.600 -0.114 0.000 0.982 287 E CA 1.014 57.362 56.400 -0.087 0.000 0.803 287 E CB 0.131 29.781 29.700 -0.083 0.000 0.755 287 E HN 0.115 nan 8.360 nan 0.000 0.453 288 D N 0.955 121.236 120.400 -0.198 0.000 2.178 288 D HA -0.139 4.525 4.640 0.041 0.000 0.201 288 D C 1.374 177.213 176.300 -0.769 0.000 0.980 288 D CA 0.782 54.541 54.000 -0.401 0.000 0.842 288 D CB -0.242 40.334 40.800 -0.374 0.000 0.948 288 D HN 0.225 nan 8.370 nan 0.000 0.472 289 D N -0.284 119.800 120.400 -0.527 0.000 2.221 289 D HA -0.165 4.500 4.640 0.041 0.000 0.204 289 D C 1.763 177.833 176.300 -0.384 0.000 0.982 289 D CA 0.317 54.016 54.000 -0.501 0.000 0.857 289 D CB -0.363 40.238 40.800 -0.332 0.000 0.934 289 D HN 0.239 nan 8.370 nan 0.000 0.475 290 F N 1.287 121.041 119.950 -0.328 0.000 2.102 290 F HA -0.207 4.344 4.527 0.041 0.000 0.298 290 F C 2.194 177.959 175.800 -0.059 0.000 1.105 290 F CA 0.963 58.874 58.000 -0.148 0.000 1.239 290 F CB -0.230 38.710 39.000 -0.100 0.000 0.991 290 F HN -0.207 nan 8.300 nan 0.000 0.474 291 V N -0.373 119.510 119.914 -0.052 0.000 2.407 291 V HA -0.327 3.818 4.120 0.041 0.000 0.248 291 V C 2.193 178.349 176.094 0.104 0.000 1.055 291 V CA 1.873 64.159 62.300 -0.024 0.000 1.049 291 V CB -1.170 30.637 31.823 -0.026 0.000 0.662 291 V HN 0.339 nan 8.190 nan 0.000 0.455 292 Y N -1.323 119.028 120.300 0.086 0.000 2.181 292 Y HA -0.083 4.492 4.550 0.041 0.000 0.288 292 Y C 2.286 178.421 175.900 0.391 0.000 1.146 292 Y CA 0.362 58.564 58.100 0.171 0.000 1.164 292 Y CB -1.168 37.347 38.460 0.093 0.000 0.982 292 Y HN 0.197 nan 8.280 nan 0.000 0.515 293 F N 0.244 120.286 119.950 0.154 0.000 2.546 293 F HA -0.088 4.463 4.527 0.041 0.000 0.298 293 F C 1.423 177.257 175.800 0.056 0.000 1.120 293 F CA 0.578 58.645 58.000 0.111 0.000 1.456 293 F CB -0.593 38.395 39.000 -0.021 0.000 1.088 293 F HN 0.154 nan 8.300 nan 0.000 0.572 294 N N -0.287 118.491 118.700 0.129 0.000 2.235 294 N HA -0.027 4.738 4.740 0.041 0.000 0.209 294 N C 1.669 177.176 175.510 -0.006 0.000 1.122 294 N CA 0.009 53.030 53.050 -0.049 0.000 0.845 294 N CB -0.219 38.151 38.487 -0.196 0.000 1.004 294 N HN 0.290 nan 8.380 nan 0.000 0.499 295 F N 0.948 120.919 119.950 0.036 0.000 2.202 295 F HA -0.064 4.488 4.527 0.042 0.000 0.301 295 F C 1.218 177.025 175.800 0.012 0.000 1.082 295 F CA 0.990 59.016 58.000 0.044 0.000 1.313 295 F CB -0.595 38.447 39.000 0.070 0.000 1.024 295 F HN -0.136 nan 8.300 nan 0.000 0.495 296 N N 0.433 118.289 118.700 -1.407 0.000 2.279 296 N HA 0.088 4.852 4.740 0.041 0.000 0.226 296 N C -0.852 174.381 175.510 -0.461 0.000 1.126 296 N CA -0.169 52.261 53.050 -1.034 0.000 0.846 296 N CB -0.035 37.710 38.487 -1.237 0.000 1.050 296 N HN 0.247 nan 8.380 nan 0.000 0.502 297 K N 0.644 120.863 120.400 -0.302 0.000 2.130 297 K HA 0.179 4.524 4.320 0.041 0.000 0.268 297 K C -0.238 176.297 176.600 -0.109 0.000 0.983 297 K CA -0.626 55.558 56.287 -0.172 0.000 0.893 297 K CB 1.289 33.715 32.500 -0.125 0.000 1.066 297 K HN 0.240 nan 8.250 nan 0.000 0.450 298 E N 2.555 122.704 120.200 -0.085 0.000 2.558 298 E HA -0.108 4.266 4.350 0.041 0.000 0.255 298 E C 0.656 177.236 176.600 -0.033 0.000 0.968 298 E CA 0.216 56.583 56.400 -0.056 0.000 0.939 298 E CB 0.619 30.290 29.700 -0.048 0.000 0.921 298 E HN 0.310 nan 8.360 nan 0.000 0.477 299 K N 2.294 122.680 120.400 -0.024 0.000 2.097 299 K HA -0.090 4.254 4.320 0.041 0.000 0.206 299 K C 0.233 176.833 176.600 0.001 0.000 1.049 299 K CA 1.386 57.669 56.287 -0.006 0.000 0.933 299 K CB 0.136 32.635 32.500 -0.001 0.000 0.717 299 K HN 0.436 nan 8.250 nan 0.000 0.442 300 E N -0.421 119.775 120.200 -0.006 0.000 2.336 300 E HA 0.235 4.610 4.350 0.041 0.000 0.267 300 E C -1.139 175.454 176.600 -0.013 0.000 0.906 300 E CA -0.528 55.871 56.400 -0.003 0.000 0.781 300 E CB 1.593 31.288 29.700 -0.007 0.000 1.261 300 E HN -0.002 nan 8.360 nan 0.000 0.436 301 E N 1.522 121.715 120.200 -0.012 0.000 2.392 301 E HA 0.002 4.377 4.350 0.041 0.000 0.264 301 E C 0.637 177.211 176.600 -0.044 0.000 1.024 301 E CA -0.080 56.302 56.400 -0.029 0.000 0.903 301 E CB 0.916 30.595 29.700 -0.035 0.000 0.963 301 E HN 0.408 nan 8.360 nan 0.000 0.432 302 K N 2.662 123.033 120.400 -0.049 0.000 2.032 302 K HA -0.234 4.111 4.320 0.041 0.000 0.218 302 K C 0.590 177.156 176.600 -0.055 0.000 1.054 302 K CA 1.798 58.056 56.287 -0.049 0.000 0.941 302 K CB 0.062 32.534 32.500 -0.046 0.000 0.720 302 K HN 0.465 nan 8.250 nan 0.000 0.449 303 N N 0.353 119.014 118.700 -0.065 0.000 2.328 303 N HA -0.018 4.746 4.740 0.041 0.000 0.247 303 N C 0.654 176.111 175.510 -0.089 0.000 1.165 303 N CA 0.023 53.032 53.050 -0.067 0.000 0.873 303 N CB 0.933 39.389 38.487 -0.052 0.000 1.125 303 N HN 0.304 nan 8.380 nan 0.000 0.513 304 K N 1.859 122.203 120.400 -0.093 0.000 2.103 304 K HA -0.116 4.228 4.320 0.041 0.000 0.207 304 K C 1.110 177.577 176.600 -0.221 0.000 1.048 304 K CA 1.286 57.513 56.287 -0.101 0.000 0.930 304 K CB 0.071 32.533 32.500 -0.064 0.000 0.716 304 K HN 0.108 nan 8.250 nan 0.000 0.444 305 N N 0.933 119.503 118.700 -0.217 0.000 2.149 305 N HA -0.165 4.600 4.740 0.041 0.000 0.188 305 N C 1.860 177.141 175.510 -0.382 0.000 1.019 305 N CA 1.940 54.809 53.050 -0.301 0.000 0.857 305 N CB -0.272 38.131 38.487 -0.140 0.000 0.997 305 N HN 0.432 nan 8.380 nan 0.000 0.426 306 S N -0.129 115.454 115.700 -0.196 0.000 2.486 306 S HA 0.166 4.660 4.470 0.041 0.000 0.220 306 S C 1.815 176.395 174.600 -0.032 0.000 1.011 306 S CA -0.149 58.003 58.200 -0.080 0.000 0.921 306 S CB 0.125 63.307 63.200 -0.030 0.000 0.785 306 S HN 0.042 nan 8.310 nan 0.000 0.517 307 I N 0.877 121.405 120.570 -0.070 0.000 2.731 307 I HA 0.143 4.338 4.170 0.041 0.000 0.260 307 I C 0.258 176.380 176.117 0.008 0.000 1.138 307 I CA 0.618 61.931 61.300 0.020 0.000 1.461 307 I CB -1.900 36.174 38.000 0.124 0.000 1.128 307 I HN 0.357 nan 8.210 nan 0.000 0.438 308 H N 0.308 119.353 119.070 -0.042 0.000 3.304 308 H HA -0.083 4.498 4.556 0.041 0.000 0.323 308 H C -1.713 173.523 175.328 -0.152 0.000 0.959 308 H CA -0.105 55.893 56.048 -0.082 0.000 1.005 308 H CB -0.782 28.921 29.762 -0.098 0.000 1.553 308 H HN 0.114 nan 8.280 nan 0.000 0.352 309 P HA -0.194 nan 4.420 nan 0.000 0.217 309 P C 1.696 179.024 177.300 0.046 0.000 1.148 309 P CA 1.337 64.506 63.100 0.115 0.000 0.834 309 P CB 0.264 32.074 31.700 0.183 0.000 0.783 310 N N -0.836 117.876 118.700 0.019 0.000 2.272 310 N HA -0.150 4.615 4.740 0.041 0.000 0.185 310 N C 1.185 176.667 175.510 -0.047 0.000 1.014 310 N CA 1.104 54.152 53.050 -0.003 0.000 0.870 310 N CB -0.540 37.932 38.487 -0.025 0.000 0.975 310 N HN 0.191 nan 8.380 nan 0.000 0.433 311 D N 0.162 120.479 120.400 -0.138 0.000 2.103 311 D HA -0.156 4.509 4.640 0.041 0.000 0.190 311 D C 0.275 176.421 176.300 -0.257 0.000 0.997 311 D CA 1.065 54.897 54.000 -0.280 0.000 0.833 311 D CB -0.345 40.162 40.800 -0.489 0.000 0.961 311 D HN 0.213 nan 8.370 nan 0.000 0.447 312 F N 1.140 121.149 119.950 0.099 0.000 2.573 312 F HA 0.236 4.786 4.527 0.039 0.000 0.349 312 F C 1.696 177.566 175.800 0.117 0.000 1.213 312 F CA -0.249 57.820 58.000 0.115 0.000 1.300 312 F CB 0.005 39.108 39.000 0.173 0.000 1.661 312 F HN -0.145 nan 8.300 nan 0.000 0.616 313 Q N 0.388 120.292 119.800 0.173 0.000 2.392 313 Q HA 0.169 4.533 4.340 0.041 0.000 0.203 313 Q C 1.708 177.757 176.000 0.082 0.000 0.917 313 Q CA 0.555 56.424 55.803 0.110 0.000 0.939 313 Q CB 0.351 29.119 28.738 0.050 0.000 1.063 313 Q HN 0.661 nan 8.270 nan 0.000 0.516 314 I N -0.800 119.835 120.570 0.109 0.000 2.927 314 I HA -0.118 4.076 4.170 0.041 0.000 0.268 314 I C 1.669 177.823 176.117 0.062 0.000 1.153 314 I CA 0.232 61.568 61.300 0.060 0.000 1.459 314 I CB -0.025 38.009 38.000 0.057 0.000 1.149 314 I HN 0.233 nan 8.210 nan 0.000 0.443 315 Y N 2.351 122.656 120.300 0.008 0.000 2.224 315 Y HA -0.172 4.404 4.550 0.042 0.000 0.289 315 Y C 2.135 177.949 175.900 -0.142 0.000 1.146 315 Y CA 1.671 59.741 58.100 -0.050 0.000 1.182 315 Y CB -0.163 38.273 38.460 -0.040 0.000 0.983 315 Y HN 0.141 nan 8.280 nan 0.000 0.524 316 N N -0.458 118.214 118.700 -0.047 0.000 2.412 316 N HA -0.063 4.702 4.740 0.041 0.000 0.184 316 N C 1.716 177.122 175.510 -0.174 0.000 1.101 316 N CA 1.012 53.963 53.050 -0.164 0.000 0.881 316 N CB -0.097 38.399 38.487 0.016 0.000 0.969 316 N HN 0.494 nan 8.380 nan 0.000 0.459 317 S N -0.198 115.421 115.700 -0.135 0.000 2.528 317 S HA 0.133 4.628 4.470 0.041 0.000 0.219 317 S C 0.809 175.291 174.600 -0.196 0.000 0.985 317 S CA -0.220 57.901 58.200 -0.131 0.000 0.914 317 S CB -0.142 63.013 63.200 -0.075 0.000 0.776 317 S HN 0.087 nan 8.310 nan 0.000 0.526 318 L N 1.911 122.970 121.223 -0.273 0.000 2.367 318 L HA 0.397 4.762 4.340 0.041 0.000 0.275 318 L C 1.434 178.055 176.870 -0.416 0.000 1.129 318 L CA -0.657 53.984 54.840 -0.331 0.000 0.839 318 L CB 0.939 42.758 42.059 -0.399 0.000 1.133 318 L HN 0.081 nan 8.230 nan 0.000 0.453 319 K N 3.008 123.149 120.400 -0.433 0.000 2.044 319 K HA 0.003 4.348 4.320 0.041 0.000 0.204 319 K C -0.342 175.761 176.600 -0.828 0.000 1.045 319 K CA 1.344 57.252 56.287 -0.632 0.000 0.951 319 K CB 0.144 32.227 32.500 -0.695 0.000 0.738 319 K HN 0.366 nan 8.250 nan 0.000 0.443 320 Y N 0.998 121.043 120.300 -0.425 0.000 2.328 320 Y HA 0.413 4.988 4.550 0.041 0.000 0.333 320 Y C -0.879 174.594 175.900 -0.711 0.000 0.958 320 Y CA -0.948 56.742 58.100 -0.683 0.000 1.167 320 Y CB 1.801 39.788 38.460 -0.788 0.000 1.151 320 Y HN -0.173 nan 8.280 nan 0.000 0.470 321 K N 4.085 124.127 120.400 -0.597 0.000 2.484 321 K HA 0.275 4.620 4.320 0.041 0.000 0.226 321 K C -0.825 175.680 176.600 -0.157 0.000 1.031 321 K CA -0.365 55.543 56.287 -0.632 0.000 1.026 321 K CB 0.526 32.209 32.500 -1.362 0.000 1.412 321 K HN 0.603 nan 8.250 nan 0.000 0.492 322 Y N -0.403 119.934 120.300 0.061 0.000 2.458 322 Y HA 0.053 4.627 4.550 0.041 0.000 0.256 322 Y C 0.913 176.920 175.900 0.178 0.000 1.159 322 Y CA -0.560 57.601 58.100 0.102 0.000 1.261 322 Y CB -0.303 38.183 38.460 0.045 0.000 1.119 322 Y HN 0.511 nan 8.280 nan 0.000 0.524 323 H N 3.016 122.273 119.070 0.312 0.000 2.928 323 H HA 0.026 4.607 4.556 0.042 0.000 0.338 323 H C -1.800 173.630 175.328 0.170 0.000 1.047 323 H CA -1.404 54.735 56.048 0.151 0.000 1.435 323 H CB 1.607 31.411 29.762 0.069 0.000 1.428 323 H HN 0.031 nan 8.280 nan 0.000 0.590 324 P HA -0.149 nan 4.420 nan 0.000 0.218 324 P C 1.215 178.827 177.300 0.519 0.000 1.148 324 P CA 1.421 64.718 63.100 0.330 0.000 0.822 324 P CB 0.152 32.077 31.700 0.375 0.000 0.784 325 E N -1.458 119.068 120.200 0.543 0.000 2.267 325 E HA -0.227 4.147 4.350 0.041 0.000 0.197 325 E C 1.160 177.839 176.600 0.132 0.000 0.998 325 E CA 0.838 57.438 56.400 0.333 0.000 0.830 325 E CB -0.429 29.223 29.700 -0.081 0.000 0.751 325 E HN 0.279 nan 8.360 nan 0.000 0.491 326 Y N 0.715 121.168 120.300 0.255 0.000 2.497 326 Y HA -0.108 4.468 4.550 0.043 0.000 0.292 326 Y C 2.172 178.167 175.900 0.159 0.000 1.137 326 Y CA 1.003 59.207 58.100 0.174 0.000 1.285 326 Y CB -0.048 38.484 38.460 0.120 0.000 0.991 326 Y HN 0.125 nan 8.280 nan 0.000 0.556 327 Q N -1.513 118.459 119.800 0.287 0.000 2.124 327 Q HA -0.250 4.114 4.340 0.041 0.000 0.202 327 Q C 1.791 177.886 176.000 0.157 0.000 0.977 327 Q CA 1.837 57.737 55.803 0.161 0.000 0.850 327 Q CB -0.357 28.398 28.738 0.028 0.000 0.901 327 Q HN 0.651 nan 8.270 nan 0.000 0.429 328 Y N 0.950 121.338 120.300 0.147 0.000 2.176 328 Y HA -0.128 4.446 4.550 0.040 0.000 0.291 328 Y C 1.837 177.738 175.900 0.003 0.000 1.122 328 Y CA 1.130 59.280 58.100 0.082 0.000 1.128 328 Y CB -0.283 38.260 38.460 0.138 0.000 1.005 328 Y HN -0.043 nan 8.280 nan 0.000 0.509 329 L N 0.553 121.752 121.223 -0.041 0.000 2.042 329 L HA -0.285 4.080 4.340 0.041 0.000 0.210 329 L C 2.031 178.836 176.870 -0.108 0.000 1.076 329 L CA 1.537 56.290 54.840 -0.145 0.000 0.749 329 L CB -0.773 41.291 42.059 0.007 0.000 0.893 329 L HN 0.291 nan 8.230 nan 0.000 0.432 330 N N 0.259 119.005 118.700 0.077 0.000 2.223 330 N HA -0.114 4.651 4.740 0.041 0.000 0.185 330 N C 1.856 177.340 175.510 -0.043 0.000 1.016 330 N CA 1.230 54.351 53.050 0.117 0.000 0.863 330 N CB -0.171 38.410 38.487 0.158 0.000 0.983 330 N HN 0.368 nan 8.380 nan 0.000 0.429 331 I N 0.509 120.942 120.570 -0.229 0.000 2.439 331 I HA -0.135 4.059 4.170 0.041 0.000 0.251 331 I C 1.726 177.595 176.117 -0.413 0.000 1.139 331 I CA 0.465 61.493 61.300 -0.453 0.000 1.438 331 I CB 0.006 37.596 38.000 -0.684 0.000 1.085 331 I HN 0.023 nan 8.210 nan 0.000 0.427 332 I N 0.088 120.396 120.570 -0.436 0.000 2.252 332 I HA -0.316 3.879 4.170 0.041 0.000 0.245 332 I C 2.580 178.526 176.117 -0.286 0.000 1.102 332 I CA 1.852 62.923 61.300 -0.382 0.000 1.385 332 I CB -1.202 36.537 38.000 -0.436 0.000 1.064 332 I HN 0.262 nan 8.210 nan 0.000 0.414 333 Y N 2.001 122.040 120.300 -0.435 0.000 2.181 333 Y HA -0.303 4.271 4.550 0.040 0.000 0.288 333 Y C 2.383 178.139 175.900 -0.240 0.000 1.146 333 Y CA 2.187 60.005 58.100 -0.471 0.000 1.164 333 Y CB -0.402 37.746 38.460 -0.520 0.000 0.982 333 Y HN 0.236 nan 8.280 nan 0.000 0.515 334 D N -0.211 120.122 120.400 -0.112 0.000 2.117 334 D HA -0.200 4.465 4.640 0.041 0.000 0.197 334 D C 2.097 178.334 176.300 -0.105 0.000 0.987 334 D CA 1.942 55.891 54.000 -0.084 0.000 0.829 334 D CB -0.309 40.529 40.800 0.065 0.000 0.961 334 D HN 0.474 nan 8.370 nan 0.000 0.460 335 I N -0.269 120.237 120.570 -0.107 0.000 2.252 335 I HA -0.231 3.964 4.170 0.041 0.000 0.245 335 I C 2.454 178.511 176.117 -0.100 0.000 1.102 335 I CA 0.692 61.958 61.300 -0.057 0.000 1.385 335 I CB -0.239 37.729 38.000 -0.054 0.000 1.064 335 I HN 0.119 nan 8.210 nan 0.000 0.414 336 M N -0.337 119.168 119.600 -0.159 0.000 2.108 336 M HA -0.234 4.271 4.480 0.041 0.000 0.261 336 M C 2.289 178.496 176.300 -0.156 0.000 1.066 336 M CA 1.763 56.986 55.300 -0.129 0.000 1.107 336 M CB -0.230 32.298 32.600 -0.120 0.000 1.356 336 M HN 0.212 nan 8.290 nan 0.000 0.406 337 M N -0.678 118.746 119.600 -0.293 0.000 2.349 337 M HA -0.041 4.464 4.480 0.041 0.000 0.266 337 M C 0.797 177.006 176.300 -0.153 0.000 1.076 337 M CA 1.260 56.398 55.300 -0.271 0.000 1.126 337 M CB -0.796 31.507 32.600 -0.496 0.000 1.392 337 M HN 0.287 nan 8.290 nan 0.000 0.440 338 N N -0.161 118.468 118.700 -0.118 0.000 2.160 338 N HA 0.153 4.918 4.740 0.041 0.000 0.226 338 N C 0.679 176.170 175.510 -0.032 0.000 1.256 338 N CA 0.095 53.109 53.050 -0.060 0.000 0.890 338 N CB 1.004 39.468 38.487 -0.039 0.000 1.116 338 N HN 0.190 nan 8.380 nan 0.000 0.517 339 G N 0.930 109.711 108.800 -0.032 0.000 2.554 339 G HA2 0.062 4.047 3.960 0.041 0.000 0.238 339 G HA3 0.062 4.047 3.960 0.041 0.000 0.238 339 G C 0.146 175.036 174.900 -0.017 0.000 1.259 339 G CA -0.189 44.906 45.100 -0.008 0.000 0.843 339 G HN 0.086 nan 8.290 nan 0.000 0.582 340 N N 0.809 119.502 118.700 -0.012 0.000 2.455 340 N HA 0.156 4.920 4.740 0.041 0.000 0.280 340 N C -0.168 175.327 175.510 -0.025 0.000 1.055 340 N CA -0.175 52.862 53.050 -0.022 0.000 0.961 340 N CB 1.782 40.252 38.487 -0.028 0.000 1.121 340 N HN 0.419 nan 8.380 nan 0.000 0.476 341 K N 2.198 122.582 120.400 -0.026 0.000 2.379 341 K HA 0.151 4.496 4.320 0.041 0.000 0.284 341 K C 0.050 176.632 176.600 -0.031 0.000 1.044 341 K CA 0.123 56.395 56.287 -0.025 0.000 0.974 341 K CB 0.718 33.206 32.500 -0.020 0.000 0.962 341 K HN 0.419 nan 8.250 nan 0.000 0.474 342 Q N 0.846 120.625 119.800 -0.035 0.000 2.416 342 Q HA 0.323 4.688 4.340 0.041 0.000 0.281 342 Q C -1.260 174.718 176.000 -0.036 0.000 1.067 342 Q CA -0.801 54.976 55.803 -0.042 0.000 0.809 342 Q CB 2.703 31.404 28.738 -0.061 0.000 1.418 342 Q HN 0.451 nan 8.270 nan 0.000 0.411 343 S N 1.440 117.122 115.700 -0.029 0.000 2.596 343 S HA 0.272 4.767 4.470 0.041 0.000 0.318 343 S C -0.936 173.654 174.600 -0.016 0.000 1.097 343 S CA -0.743 57.448 58.200 -0.015 0.000 1.080 343 S CB 0.899 64.094 63.200 -0.007 0.000 0.991 343 S HN 0.417 nan 8.310 nan 0.000 0.471 344 D N 1.508 121.904 120.400 -0.007 0.000 2.346 344 D HA 0.044 4.709 4.640 0.041 0.000 0.236 344 D C 1.117 177.419 176.300 0.003 0.000 1.259 344 D CA 0.018 54.017 54.000 -0.003 0.000 0.898 344 D CB 0.473 41.290 40.800 0.029 0.000 1.178 344 D HN 0.383 nan 8.370 nan 0.000 0.457 345 R N -0.016 120.486 120.500 0.003 0.000 2.343 345 R HA -0.009 4.356 4.340 0.041 0.000 0.202 345 R C 0.869 177.174 176.300 0.007 0.000 1.023 345 R CA 0.407 56.508 56.100 0.002 0.000 1.084 345 R CB -0.019 30.280 30.300 -0.000 0.000 0.956 345 R HN 0.358 nan 8.270 nan 0.000 0.478 346 T N -1.567 112.995 114.554 0.014 0.000 3.037 346 T HA 0.112 4.486 4.350 0.041 0.000 0.251 346 T C 1.238 175.945 174.700 0.012 0.000 1.079 346 T CA 0.863 62.973 62.100 0.016 0.000 1.067 346 T CB 0.789 69.672 68.868 0.025 0.000 0.948 346 T HN 0.503 nan 8.240 nan 0.000 0.496 347 G N 1.214 110.022 108.800 0.013 0.000 2.195 347 G HA2 -0.233 3.751 3.960 0.041 0.000 0.224 347 G HA3 -0.233 3.751 3.960 0.041 0.000 0.224 347 G C 0.207 175.117 174.900 0.016 0.000 0.990 347 G CA -0.055 45.051 45.100 0.010 0.000 0.639 347 G HN 0.510 nan 8.290 nan 0.000 0.514 348 V N 0.745 120.675 119.914 0.027 0.000 2.881 348 V HA 0.698 4.843 4.120 0.041 0.000 0.303 348 V C 1.149 177.281 176.094 0.064 0.000 1.070 348 V CA 0.306 62.634 62.300 0.046 0.000 1.074 348 V CB 1.512 33.371 31.823 0.060 0.000 1.012 348 V HN 0.885 nan 8.190 nan 0.000 0.482 349 G N 1.016 109.865 108.800 0.082 0.000 2.482 349 G HA2 0.741 4.725 3.960 0.041 0.000 0.317 349 G HA3 0.741 4.725 3.960 0.041 0.000 0.317 349 G C -0.945 173.994 174.900 0.066 0.000 1.241 349 G CA -0.285 44.848 45.100 0.056 0.000 0.967 349 G HN 1.175 nan 8.290 nan 0.000 0.482 350 V N -0.878 119.029 119.914 -0.012 0.000 3.206 350 V HA 0.788 4.933 4.120 0.041 0.000 0.305 350 V C -1.004 175.060 176.094 -0.051 0.000 1.257 350 V CA -1.281 60.973 62.300 -0.076 0.000 1.057 350 V CB 1.720 33.397 31.823 -0.244 0.000 1.075 350 V HN 0.658 nan 8.190 nan 0.000 0.443 351 L N 2.830 124.029 121.223 -0.040 0.000 2.333 351 L HA 0.853 5.217 4.340 0.041 0.000 0.280 351 L C 0.019 176.894 176.870 0.008 0.000 1.004 351 L CA -0.213 54.616 54.840 -0.017 0.000 0.820 351 L CB 1.942 43.993 42.059 -0.014 0.000 1.247 351 L HN 1.102 nan 8.230 nan 0.000 0.416 352 S N 2.883 118.595 115.700 0.020 0.000 2.599 352 S HA 0.767 5.262 4.470 0.041 0.000 0.287 352 S C -0.973 173.676 174.600 0.082 0.000 1.105 352 S CA -0.967 57.275 58.200 0.071 0.000 0.899 352 S CB 3.028 66.261 63.200 0.054 0.000 1.100 352 S HN 0.436 nan 8.310 nan 0.000 0.482 353 K N 0.269 120.758 120.400 0.148 0.000 2.495 353 K HA 0.568 4.913 4.320 0.041 0.000 0.268 353 K C -2.089 174.621 176.600 0.184 0.000 1.008 353 K CA -0.569 55.796 56.287 0.130 0.000 0.882 353 K CB 1.972 34.577 32.500 0.175 0.000 1.443 353 K HN 0.680 nan 8.250 nan 0.000 0.447 354 F N 0.343 120.200 119.950 -0.156 0.000 2.499 354 F HA 0.468 5.019 4.527 0.040 0.000 0.333 354 F C -0.010 175.626 175.800 -0.273 0.000 1.138 354 F CA -0.534 57.374 58.000 -0.152 0.000 0.945 354 F CB 1.501 40.448 39.000 -0.088 0.000 1.181 354 F HN 0.674 nan 8.300 nan 0.000 0.435 355 G N 4.746 113.227 108.800 -0.531 0.000 3.081 355 G HA2 -0.122 3.863 3.960 0.041 0.000 0.603 355 G HA3 -0.122 3.863 3.960 0.041 0.000 0.603 355 G C -1.769 172.803 174.900 -0.546 0.000 1.106 355 G CA -0.750 44.029 45.100 -0.535 0.000 1.001 355 G HN 0.664 nan 8.290 nan 0.000 0.445 356 Y N 0.466 120.652 120.300 -0.189 0.000 2.609 356 Y HA 0.829 5.404 4.550 0.043 0.000 0.342 356 Y C 0.370 176.171 175.900 -0.165 0.000 1.058 356 Y CA -1.190 56.821 58.100 -0.148 0.000 1.055 356 Y CB 2.296 40.672 38.460 -0.140 0.000 1.292 356 Y HN 0.717 nan 8.280 nan 0.000 0.476 357 I N 2.533 123.139 120.570 0.060 0.000 2.610 357 I HA 0.505 4.699 4.170 0.041 0.000 0.289 357 I C -1.843 174.230 176.117 -0.074 0.000 1.163 357 I CA -0.593 60.681 61.300 -0.043 0.000 1.044 357 I CB 1.150 39.112 38.000 -0.064 0.000 1.251 357 I HN 0.616 nan 8.210 nan 0.000 0.424 358 M N 6.987 126.512 119.600 -0.124 0.000 2.535 358 M HA 0.549 5.054 4.480 0.041 0.000 0.314 358 M C -1.255 174.823 176.300 -0.371 0.000 1.153 358 M CA -0.776 54.380 55.300 -0.240 0.000 0.924 358 M CB 2.515 35.026 32.600 -0.149 0.000 1.710 358 M HN 0.341 nan 8.290 nan 0.000 0.451 359 K N 2.068 122.135 120.400 -0.556 0.000 2.443 359 K HA 0.667 5.012 4.320 0.041 0.000 0.252 359 K C -1.820 174.466 176.600 -0.524 0.000 0.933 359 K CA -0.442 55.601 56.287 -0.407 0.000 0.792 359 K CB 2.354 34.728 32.500 -0.209 0.000 1.185 359 K HN 0.420 nan 8.250 nan 0.000 0.425 360 F N 0.871 120.888 119.950 0.112 0.000 2.529 360 F HA 0.160 4.712 4.527 0.043 0.000 0.320 360 F C 0.252 176.096 175.800 0.073 0.000 1.118 360 F CA -0.981 57.151 58.000 0.222 0.000 0.915 360 F CB 1.491 40.658 39.000 0.278 0.000 1.161 360 F HN 0.390 nan 8.300 nan 0.000 0.445 361 D N 4.175 124.641 120.400 0.110 0.000 2.453 361 D HA 0.176 4.841 4.640 0.041 0.000 0.223 361 D C 1.072 177.102 176.300 -0.449 0.000 1.183 361 D CA 0.220 54.121 54.000 -0.166 0.000 0.933 361 D CB 0.518 41.230 40.800 -0.146 0.000 1.038 361 D HN 0.568 nan 8.370 nan 0.000 0.513 362 L N 2.095 123.226 121.223 -0.154 0.000 2.450 362 L HA -0.153 4.212 4.340 0.041 0.000 0.224 362 L C 2.235 179.047 176.870 -0.097 0.000 1.149 362 L CA 0.749 55.536 54.840 -0.088 0.000 0.816 362 L CB -0.432 41.631 42.059 0.006 0.000 0.932 362 L HN 0.307 nan 8.230 nan 0.000 0.449 363 S N -1.559 114.065 115.700 -0.126 0.000 2.496 363 S HA -0.044 4.451 4.470 0.041 0.000 0.224 363 S C 1.743 176.313 174.600 -0.049 0.000 0.996 363 S CA 0.129 58.293 58.200 -0.059 0.000 0.927 363 S CB 0.144 63.325 63.200 -0.032 0.000 0.774 363 S HN 0.406 nan 8.310 nan 0.000 0.524 364 Q N -0.083 119.616 119.800 -0.167 0.000 2.378 364 Q HA 0.325 4.690 4.340 0.041 0.000 0.229 364 Q C -0.447 175.608 176.000 0.091 0.000 0.882 364 Q CA 0.393 56.172 55.803 -0.040 0.000 0.936 364 Q CB 0.687 29.446 28.738 0.036 0.000 1.092 364 Q HN 0.882 nan 8.270 nan 0.000 0.535 365 Y N -3.589 116.823 120.300 0.188 0.000 2.774 365 Y HA 0.549 5.124 4.550 0.041 0.000 0.346 365 Y C -1.732 174.245 175.900 0.128 0.000 1.222 365 Y CA -2.328 55.892 58.100 0.199 0.000 1.088 365 Y CB 0.206 38.840 38.460 0.290 0.000 1.354 365 Y HN -0.174 nan 8.280 nan 0.000 0.455 366 F N 5.000 125.051 119.950 0.167 0.000 2.388 366 F HA 0.644 5.195 4.527 0.039 0.000 0.358 366 F C -2.383 173.193 175.800 -0.373 0.000 1.122 366 F CA -3.326 54.639 58.000 -0.058 0.000 1.056 366 F CB 2.021 40.956 39.000 -0.108 0.000 1.155 366 F HN 0.307 nan 8.300 nan 0.000 0.461 367 P HA 0.029 nan 4.420 nan 0.000 0.231 367 P C -0.661 175.901 177.300 -1.231 0.000 1.756 367 P CA 0.055 62.213 63.100 -1.571 0.000 0.990 367 P CB 0.081 30.973 31.700 -1.347 0.000 1.973 368 L N 2.627 123.363 121.223 -0.811 0.000 2.261 368 L HA 0.216 4.580 4.340 0.041 0.000 0.289 368 L C 0.270 177.152 176.870 0.019 0.000 1.059 368 L CA -0.756 53.873 54.840 -0.351 0.000 0.816 368 L CB 0.220 42.138 42.059 -0.234 0.000 1.191 368 L HN 0.071 nan 8.230 nan 0.000 0.431 369 L N 4.463 125.663 121.223 -0.039 0.000 2.628 369 L HA -0.046 4.319 4.340 0.041 0.000 0.292 369 L C 1.328 178.366 176.870 0.280 0.000 1.250 369 L CA 0.858 55.762 54.840 0.107 0.000 0.892 369 L CB 0.111 42.066 42.059 -0.174 0.000 1.138 369 L HN 0.850 nan 8.230 nan 0.000 0.502 370 T N -4.255 110.469 114.554 0.283 0.000 3.023 370 T HA -0.027 4.348 4.350 0.041 0.000 0.253 370 T C 1.323 176.180 174.700 0.262 0.000 1.038 370 T CA 0.319 62.615 62.100 0.327 0.000 0.962 370 T CB -0.056 68.999 68.868 0.311 0.000 1.018 370 T HN 0.722 nan 8.240 nan 0.000 0.521 371 T N 0.439 115.049 114.554 0.093 0.000 3.160 371 T HA 0.239 4.614 4.350 0.041 0.000 0.257 371 T C 0.348 175.064 174.700 0.027 0.000 1.147 371 T CA -0.198 61.899 62.100 -0.003 0.000 1.064 371 T CB -0.613 68.168 68.868 -0.145 0.000 0.949 371 T HN 0.834 nan 8.240 nan 0.000 0.526 372 K N -0.709 119.739 120.400 0.079 0.000 2.642 372 K HA 0.388 4.733 4.320 0.041 0.000 0.290 372 K C -1.748 174.830 176.600 -0.036 0.000 1.006 372 K CA -1.210 55.094 56.287 0.028 0.000 0.869 372 K CB 1.214 33.685 32.500 -0.048 0.000 1.499 372 K HN -0.095 nan 8.250 nan 0.000 0.403 373 K N 2.326 122.632 120.400 -0.158 0.000 2.297 373 K HA 0.315 4.660 4.320 0.041 0.000 0.286 373 K C -1.079 175.257 176.600 -0.440 0.000 1.053 373 K CA -0.480 55.531 56.287 -0.460 0.000 0.940 373 K CB 0.503 32.657 32.500 -0.577 0.000 1.019 373 K HN 0.529 nan 8.250 nan 0.000 0.475 374 L N 4.777 125.796 121.223 -0.340 0.000 2.362 374 L HA 0.498 4.862 4.340 0.041 0.000 0.271 374 L C -0.928 175.796 176.870 -0.243 0.000 1.002 374 L CA -1.045 53.599 54.840 -0.327 0.000 0.818 374 L CB 1.185 43.060 42.059 -0.305 0.000 1.298 374 L HN 0.515 nan 8.230 nan 0.000 0.420 375 F N 2.715 122.745 119.950 0.133 0.000 2.480 375 F HA 0.440 4.975 4.527 0.014 0.000 0.329 375 F C 0.664 176.541 175.800 0.129 0.000 1.091 375 F CA -0.584 57.484 58.000 0.113 0.000 0.972 375 F CB 1.509 40.570 39.000 0.102 0.000 1.150 375 F HN 0.265 nan 8.300 nan 0.000 0.467 376 L N 1.928 123.288 121.223 0.228 0.000 2.781 376 L HA 0.242 4.606 4.340 0.041 0.000 0.245 376 L C 2.298 179.139 176.870 -0.048 0.000 1.118 376 L CA 0.028 54.911 54.840 0.072 0.000 0.918 376 L CB -0.019 42.033 42.059 -0.011 0.000 1.246 376 L HN 0.649 nan 8.230 nan 0.000 0.526 377 R N 1.243 121.713 120.500 -0.049 0.000 2.096 377 R HA -0.178 4.187 4.340 0.041 0.000 0.240 377 R C 2.106 178.303 176.300 -0.173 0.000 1.139 377 R CA 2.049 58.075 56.100 -0.122 0.000 0.952 377 R CB -0.395 29.836 30.300 -0.114 0.000 0.854 377 R HN 0.353 nan 8.270 nan 0.000 0.436 378 G N 1.466 110.166 108.800 -0.166 0.000 2.421 378 G HA2 -0.262 3.723 3.960 0.041 0.000 0.216 378 G HA3 -0.262 3.723 3.960 0.041 0.000 0.216 378 G C 1.440 176.186 174.900 -0.257 0.000 1.171 378 G CA 1.166 46.135 45.100 -0.218 0.000 0.775 378 G HN 0.539 nan 8.290 nan 0.000 0.543 379 I N -1.375 119.051 120.570 -0.240 0.000 2.676 379 I HA 0.124 4.319 4.170 0.041 0.000 0.259 379 I C 2.335 178.263 176.117 -0.315 0.000 1.194 379 I CA 0.842 61.985 61.300 -0.261 0.000 1.473 379 I CB -0.142 37.755 38.000 -0.172 0.000 1.096 379 I HN 0.131 nan 8.210 nan 0.000 0.443 380 I N 0.847 121.215 120.570 -0.336 0.000 2.286 380 I HA -0.120 4.075 4.170 0.041 0.000 0.245 380 I C 2.518 178.386 176.117 -0.416 0.000 1.104 380 I CA 0.961 61.966 61.300 -0.491 0.000 1.397 380 I CB -0.465 37.131 38.000 -0.673 0.000 1.072 380 I HN 0.214 nan 8.210 nan 0.000 0.417 381 E N 0.738 120.747 120.200 -0.320 0.000 2.110 381 E HA -0.284 4.091 4.350 0.041 0.000 0.193 381 E C 1.935 178.378 176.600 -0.262 0.000 0.988 381 E CA 1.151 57.404 56.400 -0.244 0.000 0.804 381 E CB -0.233 29.333 29.700 -0.222 0.000 0.745 381 E HN 0.538 nan 8.360 nan 0.000 0.458 382 E N 0.380 120.364 120.200 -0.360 0.000 2.077 382 E HA -0.191 4.183 4.350 0.041 0.000 0.193 382 E C 2.114 178.282 176.600 -0.721 0.000 0.989 382 E CA 0.564 56.677 56.400 -0.478 0.000 0.800 382 E CB 0.045 29.463 29.700 -0.470 0.000 0.746 382 E HN 0.044 nan 8.360 nan 0.000 0.452 383 L N 0.910 121.776 121.223 -0.594 0.000 2.017 383 L HA -0.159 4.206 4.340 0.041 0.000 0.208 383 L C 2.319 179.103 176.870 -0.142 0.000 1.073 383 L CA 1.464 56.030 54.840 -0.457 0.000 0.745 383 L CB -0.565 41.315 42.059 -0.298 0.000 0.894 383 L HN 0.246 nan 8.230 nan 0.000 0.432 384 L N -2.622 118.553 121.223 -0.080 0.000 2.131 384 L HA -0.255 4.110 4.340 0.041 0.000 0.210 384 L C 2.359 179.319 176.870 0.150 0.000 1.092 384 L CA 1.344 56.235 54.840 0.084 0.000 0.759 384 L CB -0.746 41.355 42.059 0.070 0.000 0.903 384 L HN 0.468 nan 8.230 nan 0.000 0.435 385 W N 0.567 121.777 121.300 -0.149 0.000 2.381 385 W HA -0.179 4.509 4.660 0.047 0.000 0.301 385 W C 2.253 178.774 176.519 0.004 0.000 1.205 385 W CA 1.087 58.369 57.345 -0.104 0.000 1.285 385 W CB -0.216 29.121 29.460 -0.205 0.000 1.133 385 W HN -0.033 nan 8.180 nan 0.000 0.521 386 F N 0.697 120.595 119.950 -0.086 0.000 2.075 386 F HA -0.170 4.382 4.527 0.042 0.000 0.297 386 F C 2.309 178.016 175.800 -0.155 0.000 1.113 386 F CA 1.248 58.990 58.000 -0.430 0.000 1.218 386 F CB -1.601 36.897 39.000 -0.837 0.000 0.984 386 F HN -0.158 nan 8.300 nan 0.000 0.472 387 I N -0.224 120.526 120.570 0.301 0.000 2.315 387 I HA -0.308 3.887 4.170 0.041 0.000 0.251 387 I C 2.311 178.569 176.117 0.235 0.000 1.125 387 I CA 1.304 62.827 61.300 0.372 0.000 1.392 387 I CB -0.432 37.803 38.000 0.391 0.000 1.065 387 I HN 0.078 nan 8.210 nan 0.000 0.424 388 R N 0.575 121.170 120.500 0.158 0.000 2.276 388 R HA 0.041 4.406 4.340 0.041 0.000 0.203 388 R C 1.529 177.880 176.300 0.085 0.000 1.017 388 R CA 0.740 56.914 56.100 0.123 0.000 1.010 388 R CB -0.017 30.353 30.300 0.115 0.000 0.900 388 R HN 0.537 nan 8.270 nan 0.000 0.469 389 G N 1.390 110.206 108.800 0.027 0.000 2.159 389 G HA2 -0.283 3.702 3.960 0.041 0.000 0.256 389 G HA3 -0.283 3.702 3.960 0.041 0.000 0.256 389 G C -0.186 174.671 174.900 -0.072 0.000 0.977 389 G CA -0.058 45.050 45.100 0.015 0.000 0.652 389 G HN 0.374 nan 8.290 nan 0.000 0.531 390 E N 0.033 120.065 120.200 -0.280 0.000 2.404 390 E HA 0.424 4.799 4.350 0.041 0.000 0.261 390 E C 1.343 177.496 176.600 -0.745 0.000 1.074 390 E CA 0.780 56.923 56.400 -0.427 0.000 0.917 390 E CB 0.490 29.888 29.700 -0.504 0.000 0.965 390 E HN 0.506 nan 8.360 nan 0.000 0.433 391 T N -1.884 112.447 114.554 -0.371 0.000 3.192 391 T HA 0.023 4.397 4.350 0.041 0.000 0.295 391 T C 0.134 174.826 174.700 -0.013 0.000 0.947 391 T CA -0.577 61.334 62.100 -0.315 0.000 0.916 391 T CB 0.076 68.893 68.868 -0.085 0.000 1.169 391 T HN 0.187 nan 8.240 nan 0.000 0.540 392 N N 1.996 120.759 118.700 0.106 0.000 2.415 392 N HA 0.304 5.068 4.740 0.041 0.000 0.250 392 N C 1.542 177.242 175.510 0.317 0.000 1.127 392 N CA 0.218 53.353 53.050 0.143 0.000 0.945 392 N CB 0.952 39.466 38.487 0.046 0.000 1.196 392 N HN 0.388 nan 8.380 nan 0.000 0.499 393 G N 3.623 112.535 108.800 0.186 0.000 2.450 393 G HA2 -0.296 3.688 3.960 0.041 0.000 0.220 393 G HA3 -0.296 3.688 3.960 0.041 0.000 0.220 393 G C 1.296 176.183 174.900 -0.021 0.000 1.130 393 G CA 0.650 45.791 45.100 0.069 0.000 0.760 393 G HN 0.651 nan 8.290 nan 0.000 0.557 394 N N 0.118 118.828 118.700 0.017 0.000 2.104 394 N HA -0.099 4.666 4.740 0.041 0.000 0.190 394 N C 2.265 177.761 175.510 -0.023 0.000 1.024 394 N CA 1.688 54.740 53.050 0.004 0.000 0.853 394 N CB -0.328 38.184 38.487 0.041 0.000 1.008 394 N HN 0.201 nan 8.380 nan 0.000 0.424 395 T N 1.258 115.819 114.554 0.012 0.000 2.653 395 T HA -0.157 4.218 4.350 0.041 0.000 0.268 395 T C 1.852 176.460 174.700 -0.152 0.000 1.035 395 T CA 1.015 63.112 62.100 -0.005 0.000 1.154 395 T CB -0.367 68.581 68.868 0.133 0.000 0.862 395 T HN 0.181 nan 8.240 nan 0.000 0.441 396 L N 0.114 121.132 121.223 -0.343 0.000 2.072 396 L HA 0.034 4.399 4.340 0.041 0.000 0.205 396 L C 2.518 179.242 176.870 -0.242 0.000 1.079 396 L CA 0.903 55.490 54.840 -0.423 0.000 0.752 396 L CB -0.569 41.065 42.059 -0.710 0.000 0.906 396 L HN 0.259 nan 8.230 nan 0.000 0.436 397 L N -0.151 120.967 121.223 -0.176 0.000 2.083 397 L HA -0.207 4.158 4.340 0.041 0.000 0.209 397 L C 2.013 178.831 176.870 -0.086 0.000 1.083 397 L CA 0.988 55.762 54.840 -0.111 0.000 0.752 397 L CB -0.665 41.352 42.059 -0.069 0.000 0.899 397 L HN 0.374 nan 8.230 nan 0.000 0.433 398 N N 0.400 119.057 118.700 -0.073 0.000 2.573 398 N HA -0.104 4.661 4.740 0.041 0.000 0.187 398 N C 1.072 176.546 175.510 -0.061 0.000 1.107 398 N CA 0.979 53.999 53.050 -0.050 0.000 0.918 398 N CB 0.036 38.508 38.487 -0.025 0.000 0.966 398 N HN 0.410 nan 8.380 nan 0.000 0.448 399 K N 0.219 120.564 120.400 -0.091 0.000 2.414 399 K HA 0.195 4.540 4.320 0.041 0.000 0.204 399 K C -0.326 176.206 176.600 -0.114 0.000 1.026 399 K CA -0.276 55.953 56.287 -0.097 0.000 1.108 399 K CB 0.517 32.947 32.500 -0.117 0.000 0.855 399 K HN -0.052 nan 8.250 nan 0.000 0.517 400 N N 1.071 119.706 118.700 -0.109 0.000 2.740 400 N HA -0.146 4.619 4.740 0.041 0.000 0.248 400 N C -1.244 174.182 175.510 -0.140 0.000 1.062 400 N CA 0.628 53.611 53.050 -0.112 0.000 0.704 400 N CB -0.940 37.487 38.487 -0.099 0.000 0.968 400 N HN -0.055 nan 8.380 nan 0.000 0.547 401 V N 1.225 121.038 119.914 -0.167 0.000 2.326 401 V HA 0.251 4.395 4.120 0.041 0.000 0.281 401 V C 1.173 177.157 176.094 -0.183 0.000 1.015 401 V CA -0.428 61.752 62.300 -0.200 0.000 0.823 401 V CB 1.548 33.217 31.823 -0.256 0.000 1.009 401 V HN 0.151 nan 8.190 nan 0.000 0.436 402 R N 3.216 123.623 120.500 -0.155 0.000 2.466 402 R HA 0.368 4.733 4.340 0.041 0.000 0.279 402 R C 1.397 177.620 176.300 -0.128 0.000 0.976 402 R CA -0.101 55.925 56.100 -0.123 0.000 1.081 402 R CB 0.212 30.451 30.300 -0.101 0.000 1.215 402 R HN 0.635 nan 8.270 nan 0.000 0.546 403 I N -0.380 120.094 120.570 -0.160 0.000 2.194 403 I HA -0.279 3.916 4.170 0.041 0.000 0.246 403 I C 1.108 177.061 176.117 -0.273 0.000 1.093 403 I CA 1.851 63.014 61.300 -0.229 0.000 1.355 403 I CB -0.006 37.854 38.000 -0.234 0.000 1.046 403 I HN 0.334 nan 8.210 nan 0.000 0.413 404 W N 0.437 121.629 121.300 -0.181 0.000 3.220 404 W HA 0.132 4.818 4.660 0.043 0.000 0.328 404 W C 2.159 178.590 176.519 -0.146 0.000 1.205 404 W CA -0.269 56.996 57.345 -0.134 0.000 1.773 404 W CB -0.144 29.256 29.460 -0.100 0.000 1.086 404 W HN 0.094 nan 8.180 nan 0.000 0.622 405 E N 1.294 121.505 120.200 0.019 0.000 2.049 405 E HA -0.269 4.106 4.350 0.041 0.000 0.198 405 E C 2.315 178.884 176.600 -0.052 0.000 1.007 405 E CA 2.106 58.496 56.400 -0.016 0.000 0.809 405 E CB -0.125 29.549 29.700 -0.043 0.000 0.749 405 E HN 0.136 nan 8.360 nan 0.000 0.450 406 A N 0.968 123.720 122.820 -0.113 0.000 2.024 406 A HA -0.177 4.168 4.320 0.041 0.000 0.220 406 A C 1.812 179.178 177.584 -0.363 0.000 1.164 406 A CA 1.521 53.457 52.037 -0.169 0.000 0.643 406 A CB -0.498 18.397 19.000 -0.175 0.000 0.806 406 A HN 0.308 nan 8.150 nan 0.000 0.451 407 N N -0.283 118.163 118.700 -0.423 0.000 2.515 407 N HA -0.024 4.741 4.740 0.041 0.000 0.185 407 N C 1.317 176.724 175.510 -0.171 0.000 1.109 407 N CA 1.028 53.665 53.050 -0.688 0.000 0.903 407 N CB 0.034 38.337 38.487 -0.306 0.000 0.969 407 N HN 0.499 nan 8.380 nan 0.000 0.450 408 G N 0.169 108.961 108.800 -0.013 0.000 3.324 408 G HA2 -0.012 3.973 3.960 0.041 0.000 0.251 408 G HA3 -0.012 3.973 3.960 0.041 0.000 0.251 408 G C 0.534 175.490 174.900 0.093 0.000 1.072 408 G CA -0.100 45.052 45.100 0.086 0.000 0.787 408 G HN 0.267 nan 8.290 nan 0.000 0.537 409 T N -1.905 112.707 114.554 0.096 0.000 2.860 409 T HA 0.243 4.617 4.350 0.041 0.000 0.299 409 T C 1.523 176.296 174.700 0.121 0.000 1.045 409 T CA -0.307 61.853 62.100 0.100 0.000 1.071 409 T CB 1.962 70.888 68.868 0.096 0.000 0.985 409 T HN 0.062 nan 8.240 nan 0.000 0.537 410 R N 1.034 121.585 120.500 0.086 0.000 2.091 410 R HA -0.124 4.240 4.340 0.041 0.000 0.238 410 R C 2.047 178.387 176.300 0.067 0.000 1.136 410 R CA 2.022 58.164 56.100 0.071 0.000 0.959 410 R CB -0.954 29.382 30.300 0.060 0.000 0.856 410 R HN 0.849 nan 8.270 nan 0.000 0.437 411 E N -0.781 119.466 120.200 0.079 0.000 2.106 411 E HA -0.101 4.274 4.350 0.041 0.000 0.192 411 E C 1.625 178.256 176.600 0.052 0.000 0.984 411 E CA 1.311 57.748 56.400 0.062 0.000 0.806 411 E CB -0.388 29.354 29.700 0.069 0.000 0.750 411 E HN 0.375 nan 8.360 nan 0.000 0.458 412 F N 0.505 120.446 119.950 -0.015 0.000 2.163 412 F HA -0.020 4.533 4.527 0.043 0.000 0.297 412 F C 1.663 177.429 175.800 -0.057 0.000 1.094 412 F CA 1.013 58.999 58.000 -0.024 0.000 1.290 412 F CB 0.043 39.043 39.000 -0.000 0.000 1.017 412 F HN -0.059 nan 8.300 nan 0.000 0.483 413 L N -0.222 121.065 121.223 0.106 0.000 2.093 413 L HA -0.202 4.163 4.340 0.041 0.000 0.208 413 L C 2.014 178.722 176.870 -0.270 0.000 1.085 413 L CA 1.216 56.037 54.840 -0.032 0.000 0.755 413 L CB -0.797 41.277 42.059 0.024 0.000 0.904 413 L HN 0.056 nan 8.230 nan 0.000 0.435 414 D N -0.027 120.214 120.400 -0.263 0.000 2.144 414 D HA -0.153 4.512 4.640 0.041 0.000 0.200 414 D C 1.878 177.859 176.300 -0.532 0.000 0.978 414 D CA 0.963 54.668 54.000 -0.491 0.000 0.833 414 D CB -0.286 40.459 40.800 -0.091 0.000 0.961 414 D HN 0.262 nan 8.370 nan 0.000 0.470 415 N N 0.534 119.030 118.700 -0.341 0.000 2.520 415 N HA -0.061 4.703 4.740 0.041 0.000 0.185 415 N C 1.334 176.617 175.510 -0.379 0.000 1.068 415 N CA 0.346 53.209 53.050 -0.313 0.000 0.911 415 N CB 0.242 38.555 38.487 -0.291 0.000 0.961 415 N HN 0.069 nan 8.380 nan 0.000 0.446 416 R N 0.943 121.175 120.500 -0.447 0.000 2.334 416 R HA 0.142 4.506 4.340 0.041 0.000 0.216 416 R C 0.227 176.327 176.300 -0.334 0.000 0.905 416 R CA 0.004 55.889 56.100 -0.358 0.000 1.064 416 R CB 0.227 30.344 30.300 -0.305 0.000 1.046 416 R HN 0.163 nan 8.270 nan 0.000 0.508 417 K N -0.014 120.070 120.400 -0.528 0.000 3.391 417 K HA -0.144 4.201 4.320 0.041 0.000 0.307 417 K C -0.220 176.006 176.600 -0.624 0.000 1.304 417 K CA 0.500 56.374 56.287 -0.688 0.000 0.904 417 K CB -1.651 30.720 32.500 -0.215 0.000 1.293 417 K HN 0.156 nan 8.250 nan 0.000 0.470 418 L N 1.574 122.474 121.223 -0.538 0.000 2.648 418 L HA 0.194 4.559 4.340 0.041 0.000 0.238 418 L C 1.007 177.724 176.870 -0.255 0.000 1.316 418 L CA -0.420 54.263 54.840 -0.261 0.000 1.241 418 L CB -0.416 41.554 42.059 -0.149 0.000 1.499 418 L HN 0.054 nan 8.230 nan 0.000 0.411 419 F N -0.843 119.066 119.950 -0.070 0.000 2.269 419 F HA -0.151 4.401 4.527 0.042 0.000 0.301 419 F C 2.164 177.761 175.800 -0.338 0.000 1.082 419 F CA 1.040 58.915 58.000 -0.208 0.000 1.360 419 F CB -0.345 38.481 39.000 -0.289 0.000 1.041 419 F HN 0.428 nan 8.300 nan 0.000 0.512 420 H N -0.574 118.597 119.070 0.167 0.000 2.507 420 H HA 0.264 4.845 4.556 0.041 0.000 0.294 420 H C 0.278 175.654 175.328 0.080 0.000 1.064 420 H CA -0.103 56.014 56.048 0.114 0.000 1.138 420 H CB 0.020 29.842 29.762 0.100 0.000 1.515 420 H HN -0.010 nan 8.280 nan 0.000 0.547 421 R N 1.771 122.338 120.500 0.112 0.000 2.460 421 R HA 0.151 4.516 4.340 0.041 0.000 0.303 421 R C -0.216 176.136 176.300 0.086 0.000 0.968 421 R CA -0.534 55.623 56.100 0.095 0.000 0.889 421 R CB 0.906 31.236 30.300 0.049 0.000 1.123 421 R HN 0.212 nan 8.270 nan 0.000 0.455 422 E N 2.740 123.001 120.200 0.100 0.000 2.366 422 E HA 0.137 4.512 4.350 0.041 0.000 0.266 422 E C -0.657 175.992 176.600 0.082 0.000 1.051 422 E CA -0.628 55.831 56.400 0.098 0.000 0.884 422 E CB 0.948 30.724 29.700 0.128 0.000 1.006 422 E HN 0.395 nan 8.360 nan 0.000 0.417 423 V N 5.055 125.016 119.914 0.078 0.000 2.557 423 V HA -0.127 4.018 4.120 0.041 0.000 0.301 423 V C 0.662 176.796 176.094 0.067 0.000 1.026 423 V CA 1.626 63.968 62.300 0.071 0.000 1.137 423 V CB -0.356 31.506 31.823 0.066 0.000 0.917 423 V HN 1.078 nan 8.190 nan 0.000 0.484 424 N N 1.108 119.848 118.700 0.066 0.000 2.965 424 N HA -0.169 4.596 4.740 0.041 0.000 0.232 424 N C 0.099 175.640 175.510 0.051 0.000 0.913 424 N CA 0.936 54.023 53.050 0.060 0.000 0.981 424 N CB -0.494 38.021 38.487 0.046 0.000 1.077 424 N HN 0.843 nan 8.380 nan 0.000 0.589 425 D N 1.367 121.795 120.400 0.046 0.000 2.441 425 D HA 0.186 4.851 4.640 0.041 0.000 0.221 425 D C 0.931 177.245 176.300 0.024 0.000 1.156 425 D CA -0.269 53.751 54.000 0.032 0.000 0.896 425 D CB 0.421 41.255 40.800 0.057 0.000 1.028 425 D HN 0.266 nan 8.370 nan 0.000 0.509 426 L N 2.958 124.180 121.223 -0.002 0.000 2.633 426 L HA 0.150 4.514 4.340 0.041 0.000 0.235 426 L C 1.605 178.356 176.870 -0.198 0.000 1.163 426 L CA 0.429 55.241 54.840 -0.047 0.000 0.859 426 L CB -0.893 41.123 42.059 -0.070 0.000 0.973 426 L HN 0.618 nan 8.230 nan 0.000 0.451 427 G N 0.546 109.145 108.800 -0.334 0.000 2.725 427 G HA2 -0.203 3.781 3.960 0.041 0.000 0.220 427 G HA3 -0.203 3.781 3.960 0.041 0.000 0.220 427 G C -2.547 171.642 174.900 -1.186 0.000 1.357 427 G CA -0.458 44.126 45.100 -0.860 0.000 0.866 427 G HN 0.056 nan 8.290 nan 0.000 0.548 428 P HA 0.271 nan 4.420 nan 0.000 0.235 428 P C 0.758 177.794 177.300 -0.440 0.000 1.765 428 P CA 0.168 62.685 63.100 -0.971 0.000 1.034 428 P CB -0.958 30.188 31.700 -0.923 0.000 1.984 429 I N -2.657 117.676 120.570 -0.395 0.000 3.783 429 I HA 0.237 4.431 4.170 0.041 0.000 0.272 429 I C 1.575 177.478 176.117 -0.358 0.000 1.329 429 I CA -1.120 59.953 61.300 -0.377 0.000 0.887 429 I CB -0.355 37.422 38.000 -0.371 0.000 1.596 429 I HN -0.095 nan 8.210 nan 0.000 0.712 430 Y N 1.554 121.578 120.300 -0.459 0.000 2.012 430 Y HA -0.339 4.236 4.550 0.041 0.000 0.243 430 Y C 2.683 178.059 175.900 -0.874 0.000 1.237 430 Y CA 2.720 60.314 58.100 -0.843 0.000 1.057 430 Y CB -1.709 35.764 38.460 -1.645 0.000 0.866 430 Y HN 0.768 nan 8.280 nan 0.000 0.511 431 G N -1.510 106.915 108.800 -0.624 0.000 2.469 431 G HA2 -0.327 3.657 3.960 0.041 0.000 0.219 431 G HA3 -0.327 3.657 3.960 0.041 0.000 0.219 431 G C 1.602 176.442 174.900 -0.100 0.000 1.150 431 G CA 1.062 45.934 45.100 -0.380 0.000 0.763 431 G HN 0.438 nan 8.290 nan 0.000 0.561 432 F N 1.143 120.970 119.950 -0.204 0.000 2.146 432 F HA -0.037 4.514 4.527 0.041 0.000 0.298 432 F C 2.904 178.697 175.800 -0.012 0.000 1.096 432 F CA 1.710 59.666 58.000 -0.073 0.000 1.275 432 F CB 0.011 38.925 39.000 -0.142 0.000 1.008 432 F HN 0.076 nan 8.300 nan 0.000 0.480 433 Q N -0.680 119.151 119.800 0.052 0.000 2.119 433 Q HA -0.198 4.167 4.340 0.041 0.000 0.201 433 Q C 2.078 178.267 176.000 0.315 0.000 0.972 433 Q CA 1.418 57.298 55.803 0.128 0.000 0.847 433 Q CB -0.984 27.855 28.738 0.169 0.000 0.903 433 Q HN 0.526 nan 8.270 nan 0.000 0.433 434 W N 1.171 122.475 121.300 0.006 0.000 2.402 434 W HA -0.075 4.611 4.660 0.042 0.000 0.286 434 W C 1.855 178.328 176.519 -0.076 0.000 1.221 434 W CA 0.713 58.074 57.345 0.026 0.000 1.257 434 W CB -0.059 29.430 29.460 0.048 0.000 1.120 434 W HN 0.144 nan 8.180 nan 0.000 0.551 435 R N -1.755 118.737 120.500 -0.014 0.000 2.344 435 R HA 0.112 4.477 4.340 0.041 0.000 0.209 435 R C 0.300 176.076 176.300 -0.875 0.000 0.886 435 R CA 0.641 56.498 56.100 -0.405 0.000 1.040 435 R CB -0.412 29.584 30.300 -0.507 0.000 1.114 435 R HN 0.281 nan 8.270 nan 0.000 0.547 436 H N -0.947 117.933 119.070 -0.317 0.000 2.885 436 H HA 0.162 4.743 4.556 0.041 0.000 0.237 436 H C -0.625 174.429 175.328 -0.456 0.000 1.229 436 H CA -0.973 54.770 56.048 -0.507 0.000 0.947 436 H CB -0.246 28.920 29.762 -0.994 0.000 2.223 436 H HN -0.083 nan 8.280 nan 0.000 0.628 437 F N 2.370 122.183 119.950 -0.229 0.000 2.580 437 F HA 0.205 4.756 4.527 0.041 0.000 0.398 437 F C 1.530 177.315 175.800 -0.026 0.000 1.023 437 F CA 2.237 60.188 58.000 -0.083 0.000 1.188 437 F CB 0.343 39.337 39.000 -0.010 0.000 1.005 437 F HN 0.586 nan 8.300 nan 0.000 0.546 438 G N 3.172 112.052 108.800 0.134 0.000 2.254 438 G HA2 -0.125 3.860 3.960 0.041 0.000 0.225 438 G HA3 -0.125 3.860 3.960 0.041 0.000 0.225 438 G C 0.312 175.296 174.900 0.140 0.000 1.003 438 G CA -0.078 45.139 45.100 0.194 0.000 0.622 438 G HN 1.275 nan 8.290 nan 0.000 0.507 439 A N 0.084 122.979 122.820 0.125 0.000 2.406 439 A HA 0.620 4.964 4.320 0.041 0.000 0.243 439 A C 0.323 178.091 177.584 0.307 0.000 1.082 439 A CA 0.550 52.701 52.037 0.189 0.000 0.786 439 A CB 0.371 19.440 19.000 0.116 0.000 1.029 439 A HN 0.463 nan 8.150 nan 0.000 0.495 440 E N 0.197 120.545 120.200 0.247 0.000 2.152 440 E HA 0.317 4.691 4.350 0.041 0.000 0.285 440 E C -1.069 175.651 176.600 0.200 0.000 1.043 440 E CA 0.100 56.610 56.400 0.183 0.000 0.839 440 E CB 0.172 29.947 29.700 0.124 0.000 1.069 440 E HN 0.445 nan 8.360 nan 0.000 0.399 441 Y N 3.348 123.580 120.300 -0.113 0.000 2.425 441 Y HA 0.078 4.653 4.550 0.041 0.000 0.331 441 Y C 1.334 177.194 175.900 -0.066 0.000 1.157 441 Y CA 0.915 58.808 58.100 -0.344 0.000 1.372 441 Y CB 0.786 38.811 38.460 -0.725 0.000 1.253 441 Y HN 0.681 nan 8.280 nan 0.000 0.536 442 T N 0.821 115.145 114.554 -0.385 0.000 3.311 442 T HA 0.284 4.658 4.350 0.041 0.000 0.239 442 T C -0.267 174.250 174.700 -0.305 0.000 0.976 442 T CA 0.440 62.416 62.100 -0.205 0.000 1.283 442 T CB -0.051 68.734 68.868 -0.138 0.000 1.113 442 T HN 0.696 nan 8.240 nan 0.000 0.392 443 N N 0.146 118.546 118.700 -0.499 0.000 2.823 443 N HA 0.310 5.074 4.740 0.041 0.000 0.251 443 N C 0.627 175.939 175.510 -0.329 0.000 1.392 443 N CA -0.631 52.260 53.050 -0.264 0.000 0.864 443 N CB 0.836 39.319 38.487 -0.006 0.000 1.481 443 N HN 0.339 nan 8.380 nan 0.000 0.508 444 M N -1.751 117.765 119.600 -0.140 0.000 2.539 444 M HA 0.058 4.562 4.480 0.041 0.000 0.261 444 M C -0.219 175.947 176.300 -0.224 0.000 1.069 444 M CA 1.205 56.414 55.300 -0.152 0.000 1.081 444 M CB -0.564 31.903 32.600 -0.221 0.000 1.412 444 M HN 0.563 nan 8.290 nan 0.000 0.482 445 Y N 0.102 120.368 120.300 -0.058 0.000 2.458 445 Y HA 0.298 4.873 4.550 0.041 0.000 0.254 445 Y C 0.726 176.517 175.900 -0.183 0.000 1.120 445 Y CA -0.828 57.226 58.100 -0.076 0.000 1.282 445 Y CB -0.217 38.209 38.460 -0.058 0.000 1.109 445 Y HN 0.215 nan 8.280 nan 0.000 0.526 446 D N 1.214 121.489 120.400 -0.208 0.000 2.423 446 D HA -0.095 4.570 4.640 0.041 0.000 0.238 446 D C -0.211 175.709 176.300 -0.634 0.000 1.142 446 D CA 0.244 53.942 54.000 -0.503 0.000 0.884 446 D CB 0.468 40.760 40.800 -0.847 0.000 1.199 446 D HN 0.023 nan 8.370 nan 0.000 0.438 447 N N 3.144 121.571 118.700 -0.456 0.000 2.439 447 N HA -0.026 4.739 4.740 0.041 0.000 0.243 447 N C -0.604 174.683 175.510 -0.373 0.000 1.088 447 N CA -0.085 52.793 53.050 -0.288 0.000 0.940 447 N CB -0.054 38.350 38.487 -0.139 0.000 1.180 447 N HN 0.332 nan 8.380 nan 0.000 0.505 448 Y N 0.897 121.104 120.300 -0.155 0.000 2.532 448 Y HA 0.178 4.753 4.550 0.041 0.000 0.283 448 Y C 0.914 176.672 175.900 -0.237 0.000 1.181 448 Y CA -0.442 57.464 58.100 -0.322 0.000 1.256 448 Y CB -0.363 37.615 38.460 -0.802 0.000 1.112 448 Y HN 0.482 nan 8.280 nan 0.000 0.521 449 E N 2.029 122.265 120.200 0.061 0.000 2.694 449 E HA -0.171 4.204 4.350 0.041 0.000 0.250 449 E C 0.171 176.853 176.600 0.137 0.000 0.963 449 E CA 0.455 56.938 56.400 0.139 0.000 0.949 449 E CB 0.018 29.768 29.700 0.082 0.000 0.911 449 E HN 0.432 nan 8.360 nan 0.000 0.500 450 N N 2.568 121.382 118.700 0.189 0.000 2.800 450 N HA -0.183 4.582 4.740 0.041 0.000 0.250 450 N C -1.236 174.365 175.510 0.151 0.000 1.078 450 N CA 1.105 54.242 53.050 0.144 0.000 0.804 450 N CB -0.850 37.691 38.487 0.089 0.000 1.135 450 N HN 0.509 nan 8.380 nan 0.000 0.565 451 K N 0.885 121.413 120.400 0.213 0.000 2.182 451 K HA 0.589 4.933 4.320 0.041 0.000 0.262 451 K C 1.005 177.730 176.600 0.208 0.000 0.957 451 K CA 0.166 56.556 56.287 0.172 0.000 0.842 451 K CB 1.673 34.257 32.500 0.141 0.000 1.099 451 K HN 0.274 nan 8.250 nan 0.000 0.438 452 G N 0.521 109.399 108.800 0.129 0.000 2.796 452 G HA2 -0.242 3.743 3.960 0.041 0.000 0.226 452 G HA3 -0.242 3.743 3.960 0.041 0.000 0.226 452 G C -0.698 174.252 174.900 0.084 0.000 1.381 452 G CA -0.889 44.273 45.100 0.103 0.000 0.867 452 G HN 0.375 nan 8.290 nan 0.000 0.552 453 V N 1.052 121.015 119.914 0.081 0.000 2.406 453 V HA 0.368 4.513 4.120 0.041 0.000 0.272 453 V C 0.387 176.475 176.094 -0.011 0.000 1.043 453 V CA 0.123 62.445 62.300 0.037 0.000 0.915 453 V CB 1.601 33.439 31.823 0.025 0.000 0.988 453 V HN 0.744 nan 8.190 nan 0.000 0.466 454 D N 4.298 124.674 120.400 -0.039 0.000 2.508 454 D HA 0.125 4.790 4.640 0.041 0.000 0.224 454 D C 1.254 177.536 176.300 -0.030 0.000 1.171 454 D CA 0.085 54.041 54.000 -0.073 0.000 1.006 454 D CB 0.814 41.575 40.800 -0.066 0.000 1.073 454 D HN 0.631 nan 8.370 nan 0.000 0.513 455 Q N 1.476 121.269 119.800 -0.012 0.000 2.124 455 Q HA -0.169 4.195 4.340 0.041 0.000 0.202 455 Q C 1.790 177.771 176.000 -0.032 0.000 0.977 455 Q CA 0.693 56.483 55.803 -0.022 0.000 0.850 455 Q CB 0.142 28.869 28.738 -0.017 0.000 0.901 455 Q HN 0.393 nan 8.270 nan 0.000 0.429 456 L N 1.727 122.942 121.223 -0.014 0.000 2.012 456 L HA -0.240 4.125 4.340 0.041 0.000 0.210 456 L C 2.295 179.156 176.870 -0.015 0.000 1.073 456 L CA 2.044 56.878 54.840 -0.010 0.000 0.748 456 L CB -0.515 41.605 42.059 0.103 0.000 0.891 456 L HN 0.078 nan 8.230 nan 0.000 0.431 457 K N -1.019 119.379 120.400 -0.003 0.000 2.057 457 K HA -0.183 4.161 4.320 0.041 0.000 0.207 457 K C 1.886 178.468 176.600 -0.029 0.000 1.049 457 K CA 1.583 57.864 56.287 -0.010 0.000 0.931 457 K CB -0.101 32.397 32.500 -0.003 0.000 0.714 457 K HN 0.388 nan 8.250 nan 0.000 0.440 458 N N 1.236 119.918 118.700 -0.030 0.000 2.106 458 N HA -0.150 4.614 4.740 0.041 0.000 0.188 458 N C 1.913 177.396 175.510 -0.044 0.000 1.029 458 N CA 1.688 54.718 53.050 -0.033 0.000 0.848 458 N CB -0.392 38.078 38.487 -0.029 0.000 1.007 458 N HN 0.417 nan 8.380 nan 0.000 0.423 459 I N -0.961 119.577 120.570 -0.052 0.000 2.361 459 I HA -0.072 4.122 4.170 0.041 0.000 0.251 459 I C 1.958 177.990 176.117 -0.140 0.000 1.133 459 I CA 1.191 62.450 61.300 -0.070 0.000 1.413 459 I CB -0.585 37.392 38.000 -0.038 0.000 1.073 459 I HN -0.022 nan 8.210 nan 0.000 0.424 460 I N 1.235 121.719 120.570 -0.144 0.000 2.252 460 I HA -0.210 3.985 4.170 0.041 0.000 0.245 460 I C 2.107 178.160 176.117 -0.107 0.000 1.102 460 I CA 1.235 62.440 61.300 -0.157 0.000 1.385 460 I CB -0.613 37.318 38.000 -0.116 0.000 1.064 460 I HN 0.310 nan 8.210 nan 0.000 0.414 461 N N 0.711 119.367 118.700 -0.072 0.000 2.244 461 N HA -0.071 4.694 4.740 0.041 0.000 0.183 461 N C 1.934 177.412 175.510 -0.052 0.000 1.016 461 N CA 1.047 54.065 53.050 -0.053 0.000 0.866 461 N CB -0.154 38.311 38.487 -0.037 0.000 0.980 461 N HN 0.329 nan 8.380 nan 0.000 0.430 462 L N 0.556 121.747 121.223 -0.054 0.000 2.056 462 L HA -0.025 4.340 4.340 0.041 0.000 0.207 462 L C 2.082 178.920 176.870 -0.052 0.000 1.078 462 L CA 0.748 55.563 54.840 -0.042 0.000 0.749 462 L CB -0.244 41.799 42.059 -0.026 0.000 0.901 462 L HN 0.083 nan 8.230 nan 0.000 0.433 463 I N -0.293 120.228 120.570 -0.082 0.000 2.264 463 I HA -0.326 3.869 4.170 0.041 0.000 0.248 463 I C 2.433 178.501 176.117 -0.082 0.000 1.111 463 I CA 1.454 62.697 61.300 -0.094 0.000 1.382 463 I CB -0.220 37.679 38.000 -0.167 0.000 1.060 463 I HN 0.231 nan 8.210 nan 0.000 0.418 464 K N 0.341 120.695 120.400 -0.078 0.000 2.076 464 K HA -0.046 4.299 4.320 0.041 0.000 0.204 464 K C 1.738 178.307 176.600 -0.052 0.000 1.051 464 K CA 1.131 57.380 56.287 -0.064 0.000 0.949 464 K CB -0.019 32.446 32.500 -0.059 0.000 0.726 464 K HN 0.331 nan 8.250 nan 0.000 0.443 465 N N 0.247 118.920 118.700 -0.045 0.000 2.432 465 N HA -0.069 4.695 4.740 0.041 0.000 0.174 465 N C -0.113 175.377 175.510 -0.033 0.000 1.037 465 N CA 0.761 53.789 53.050 -0.036 0.000 0.892 465 N CB 0.446 38.914 38.487 -0.030 0.000 1.049 465 N HN 0.044 nan 8.380 nan 0.000 0.442 466 D N 0.970 121.349 120.400 -0.034 0.000 2.613 466 D HA 0.199 4.863 4.640 0.041 0.000 0.312 466 D C -1.794 174.487 176.300 -0.032 0.000 1.202 466 D CA -1.992 51.991 54.000 -0.028 0.000 0.825 466 D CB 1.074 41.862 40.800 -0.019 0.000 1.113 466 D HN -0.016 nan 8.370 nan 0.000 0.502 467 P HA -0.122 nan 4.420 nan 0.000 0.220 467 P C 1.053 178.314 177.300 -0.065 0.000 1.148 467 P CA 1.045 64.111 63.100 -0.057 0.000 0.803 467 P CB -0.046 31.611 31.700 -0.072 0.000 0.782 468 T N -4.222 110.300 114.554 -0.053 0.000 3.169 468 T HA 0.095 4.470 4.350 0.041 0.000 0.250 468 T C 0.936 175.623 174.700 -0.022 0.000 1.111 468 T CA -0.296 61.771 62.100 -0.055 0.000 1.010 468 T CB -0.773 68.076 68.868 -0.031 0.000 0.984 468 T HN -0.019 nan 8.240 nan 0.000 0.537 469 S N 1.166 116.861 115.700 -0.008 0.000 2.560 469 S HA 0.195 4.689 4.470 0.041 0.000 0.284 469 S C 0.816 175.439 174.600 0.038 0.000 1.327 469 S CA -0.607 57.600 58.200 0.013 0.000 1.055 469 S CB 0.336 63.542 63.200 0.011 0.000 0.868 469 S HN 0.560 nan 8.310 nan 0.000 0.506 470 R N 2.606 123.132 120.500 0.044 0.000 2.609 470 R HA 0.266 4.631 4.340 0.041 0.000 0.326 470 R C 0.531 176.864 176.300 0.054 0.000 1.090 470 R CA -0.075 56.064 56.100 0.064 0.000 1.072 470 R CB 0.290 30.626 30.300 0.060 0.000 1.330 470 R HN 0.547 nan 8.270 nan 0.000 0.572 471 R N 0.442 120.971 120.500 0.049 0.000 2.596 471 R HA 0.282 4.646 4.340 0.041 0.000 0.369 471 R C -0.099 176.234 176.300 0.056 0.000 1.042 471 R CA -0.164 55.959 56.100 0.039 0.000 1.120 471 R CB 0.651 30.962 30.300 0.018 0.000 1.353 471 R HN 0.092 nan 8.270 nan 0.000 0.564 472 I N 2.414 123.042 120.570 0.095 0.000 2.270 472 I HA 0.099 4.294 4.170 0.041 0.000 0.300 472 I C -0.660 175.584 176.117 0.211 0.000 1.186 472 I CA -0.000 61.388 61.300 0.146 0.000 1.431 472 I CB -0.122 37.990 38.000 0.187 0.000 1.485 472 I HN -0.086 nan 8.210 nan 0.000 0.650 473 L N 5.570 126.873 121.223 0.133 0.000 2.362 473 L HA 0.520 4.885 4.340 0.041 0.000 0.271 473 L C -0.623 176.311 176.870 0.107 0.000 1.002 473 L CA -0.591 54.319 54.840 0.116 0.000 0.818 473 L CB 2.040 44.131 42.059 0.055 0.000 1.298 473 L HN 0.291 nan 8.230 nan 0.000 0.420 474 L N 3.090 124.387 121.223 0.124 0.000 2.318 474 L HA 0.526 4.891 4.340 0.041 0.000 0.277 474 L C -1.018 175.923 176.870 0.118 0.000 1.008 474 L CA -0.149 54.725 54.840 0.057 0.000 0.846 474 L CB 1.108 43.175 42.059 0.013 0.000 1.220 474 L HN 0.701 nan 8.230 nan 0.000 0.423 475 C N 4.159 123.549 119.300 0.150 0.000 2.303 475 C HA 0.780 5.264 4.460 0.041 0.000 0.326 475 C C 1.391 176.648 174.990 0.444 0.000 1.285 475 C CA 0.011 59.191 59.018 0.270 0.000 1.675 475 C CB 0.478 28.333 27.740 0.192 0.000 2.289 475 C HN 0.973 nan 8.230 nan 0.000 0.512 476 A N 5.067 128.181 122.820 0.490 0.000 2.220 476 A HA 0.180 4.525 4.320 0.041 0.000 0.211 476 A C 0.904 178.668 177.584 0.300 0.000 1.176 476 A CA -0.195 52.090 52.037 0.414 0.000 0.834 476 A CB -0.094 19.113 19.000 0.345 0.000 0.868 476 A HN 0.926 nan 8.150 nan 0.000 0.488 477 W N 2.619 124.033 121.300 0.189 0.000 2.081 477 W HA 0.212 4.896 4.660 0.040 0.000 0.433 477 W C -0.593 176.028 176.519 0.171 0.000 0.876 477 W CA -0.556 56.863 57.345 0.123 0.000 1.631 477 W CB -0.004 29.527 29.460 0.118 0.000 1.757 477 W HN 0.224 nan 8.180 nan 0.000 0.298 478 N N 3.957 122.602 118.700 -0.091 0.000 2.469 478 N HA 0.017 4.782 4.740 0.041 0.000 0.239 478 N C 0.887 176.200 175.510 -0.329 0.000 1.053 478 N CA 0.033 52.956 53.050 -0.212 0.000 0.937 478 N CB 1.202 39.233 38.487 -0.760 0.000 1.163 478 N HN 0.175 nan 8.380 nan 0.000 0.509 479 V N 4.128 123.941 119.914 -0.169 0.000 2.453 479 V HA -0.244 3.901 4.120 0.041 0.000 0.252 479 V C 2.413 178.408 176.094 -0.165 0.000 1.068 479 V CA 1.699 63.887 62.300 -0.186 0.000 1.070 479 V CB -0.435 31.416 31.823 0.047 0.000 0.664 479 V HN 0.678 nan 8.190 nan 0.000 0.461 480 K N -0.298 120.028 120.400 -0.124 0.000 2.155 480 K HA -0.167 4.178 4.320 0.041 0.000 0.203 480 K C 1.368 177.874 176.600 -0.157 0.000 1.052 480 K CA 1.572 57.796 56.287 -0.105 0.000 0.948 480 K CB -0.042 32.422 32.500 -0.060 0.000 0.728 480 K HN 0.435 nan 8.250 nan 0.000 0.448 481 D N 0.527 120.785 120.400 -0.237 0.000 2.360 481 D HA 0.032 4.696 4.640 0.041 0.000 0.210 481 D C 1.676 177.796 176.300 -0.301 0.000 1.047 481 D CA 0.093 53.936 54.000 -0.262 0.000 0.854 481 D CB 0.209 40.828 40.800 -0.301 0.000 0.936 481 D HN 0.161 nan 8.370 nan 0.000 0.514 482 L N 0.836 121.849 121.223 -0.350 0.000 2.010 482 L HA -0.244 4.121 4.340 0.041 0.000 0.219 482 L C 1.648 178.365 176.870 -0.256 0.000 1.077 482 L CA 1.379 55.989 54.840 -0.384 0.000 0.773 482 L CB -0.390 41.374 42.059 -0.492 0.000 0.892 482 L HN -0.026 nan 8.230 nan 0.000 0.436 483 D N -0.553 119.730 120.400 -0.193 0.000 2.263 483 D HA -0.165 4.500 4.640 0.041 0.000 0.208 483 D C 2.205 178.420 176.300 -0.143 0.000 0.971 483 D CA 0.941 54.857 54.000 -0.140 0.000 0.867 483 D CB -0.090 40.649 40.800 -0.102 0.000 0.929 483 D HN 0.494 nan 8.370 nan 0.000 0.492 484 Q N -0.705 118.987 119.800 -0.180 0.000 2.424 484 Q HA 0.148 4.513 4.340 0.041 0.000 0.204 484 Q C 0.545 176.395 176.000 -0.251 0.000 0.933 484 Q CA 0.154 55.836 55.803 -0.201 0.000 0.929 484 Q CB 0.339 28.933 28.738 -0.239 0.000 1.037 484 Q HN 0.290 nan 8.270 nan 0.000 0.511 485 M N -0.414 119.044 119.600 -0.237 0.000 2.250 485 M HA 0.229 4.734 4.480 0.041 0.000 0.344 485 M C 1.135 177.398 176.300 -0.062 0.000 1.150 485 M CA -0.293 54.883 55.300 -0.207 0.000 1.147 485 M CB 0.960 33.436 32.600 -0.207 0.000 1.498 485 M HN 0.065 nan 8.290 nan 0.000 0.461 486 A N 3.372 126.209 122.820 0.028 0.000 1.948 486 A HA 0.003 4.347 4.320 0.041 0.000 0.220 486 A C 0.707 178.467 177.584 0.295 0.000 1.177 486 A CA 1.580 53.741 52.037 0.206 0.000 0.636 486 A CB -0.393 18.771 19.000 0.273 0.000 0.815 486 A HN 0.817 nan 8.150 nan 0.000 0.449 487 L N -5.050 116.303 121.223 0.217 0.000 2.612 487 L HA 0.612 4.977 4.340 0.041 0.000 0.256 487 L C -3.411 173.519 176.870 0.100 0.000 0.949 487 L CA -2.112 52.843 54.840 0.192 0.000 0.867 487 L CB 1.575 43.789 42.059 0.258 0.000 1.417 487 L HN -0.204 nan 8.230 nan 0.000 0.414 488 P HA 0.218 nan 4.420 nan 0.000 0.267 488 P C -2.552 174.826 177.300 0.131 0.000 1.200 488 P CA -0.574 62.516 63.100 -0.017 0.000 0.772 488 P CB -0.096 31.626 31.700 0.036 0.000 0.855 489 P HA -0.006 nan 4.420 nan 0.000 0.268 489 P C 0.080 177.547 177.300 0.278 0.000 1.205 489 P CA 0.099 63.242 63.100 0.072 0.000 0.771 489 P CB 0.632 32.182 31.700 -0.250 0.000 0.858 490 C N 1.514 120.929 119.300 0.193 0.000 2.492 490 C HA -0.006 4.478 4.460 0.041 0.000 0.279 490 C C 1.200 176.185 174.990 -0.008 0.000 1.335 490 C CA 0.535 59.562 59.018 0.016 0.000 1.734 490 C CB -1.679 25.950 27.740 -0.186 0.000 2.027 490 C HN 0.639 nan 8.230 nan 0.000 0.496 491 H N 0.986 120.344 119.070 0.479 0.000 2.872 491 H HA 0.198 4.778 4.556 0.040 0.000 0.273 491 H C 1.179 176.770 175.328 0.439 0.000 1.205 491 H CA -0.550 55.726 56.048 0.379 0.000 1.342 491 H CB 0.297 30.274 29.762 0.358 0.000 1.469 491 H HN 0.142 nan 8.280 nan 0.000 0.487 492 I N 2.372 123.188 120.570 0.410 0.000 2.142 492 I HA -0.163 4.032 4.170 0.041 0.000 0.240 492 I C 0.719 177.051 176.117 0.359 0.000 1.078 492 I CA 1.283 62.804 61.300 0.369 0.000 1.343 492 I CB -0.758 37.388 38.000 0.243 0.000 1.046 492 I HN 0.445 nan 8.210 nan 0.000 0.405 493 L N -3.170 118.233 121.223 0.300 0.000 2.892 493 L HA 0.600 4.965 4.340 0.041 0.000 0.269 493 L C -1.272 175.685 176.870 0.145 0.000 1.058 493 L CA -1.049 53.931 54.840 0.233 0.000 0.923 493 L CB 1.903 44.053 42.059 0.151 0.000 1.518 493 L HN -0.231 nan 8.230 nan 0.000 0.402 494 C N 0.315 119.668 119.300 0.089 0.000 2.547 494 C HA 0.815 5.299 4.460 0.041 0.000 0.313 494 C C -0.669 174.205 174.990 -0.193 0.000 1.191 494 C CA -0.219 58.757 59.018 -0.070 0.000 1.474 494 C CB 1.671 29.411 27.740 -0.001 0.000 2.081 494 C HN 0.876 nan 8.230 nan 0.000 0.476 495 Q N 1.832 121.439 119.800 -0.323 0.000 2.375 495 Q HA 0.735 5.100 4.340 0.041 0.000 0.271 495 Q C -1.788 173.976 176.000 -0.393 0.000 1.074 495 Q CA -0.332 55.352 55.803 -0.197 0.000 0.808 495 Q CB 1.335 30.043 28.738 -0.050 0.000 1.327 495 Q HN 0.650 nan 8.270 nan 0.000 0.441 496 F N 1.823 121.840 119.950 0.112 0.000 2.507 496 F HA 0.518 5.070 4.527 0.041 0.000 0.327 496 F C -0.856 175.056 175.800 0.186 0.000 1.068 496 F CA -0.726 57.352 58.000 0.129 0.000 0.965 496 F CB 1.440 40.483 39.000 0.071 0.000 1.192 496 F HN 0.500 nan 8.300 nan 0.000 0.476 497 Y N 1.268 121.705 120.300 0.229 0.000 2.421 497 Y HA 0.712 5.287 4.550 0.041 0.000 0.339 497 Y C -1.794 174.198 175.900 0.153 0.000 0.996 497 Y CA -1.052 57.136 58.100 0.147 0.000 1.046 497 Y CB 1.633 40.151 38.460 0.096 0.000 1.226 497 Y HN 0.343 nan 8.280 nan 0.000 0.445 498 V N 7.330 127.095 119.914 -0.249 0.000 2.444 498 V HA 0.490 4.635 4.120 0.041 0.000 0.294 498 V C -1.341 174.607 176.094 -0.245 0.000 1.022 498 V CA -0.806 61.400 62.300 -0.157 0.000 0.850 498 V CB 1.426 33.191 31.823 -0.097 0.000 0.992 498 V HN 0.621 nan 8.190 nan 0.000 0.426 499 F N 3.720 123.542 119.950 -0.213 0.000 2.574 499 F HA 0.573 5.124 4.527 0.041 0.000 0.313 499 F C 0.099 175.873 175.800 -0.043 0.000 1.130 499 F CA -0.808 57.104 58.000 -0.147 0.000 0.936 499 F CB 1.668 40.639 39.000 -0.048 0.000 1.219 499 F HN 0.671 nan 8.300 nan 0.000 0.445 500 D N 4.621 124.344 120.400 -1.129 0.000 2.697 500 D HA -0.141 4.524 4.640 0.041 0.000 0.235 500 D C 1.047 177.126 176.300 -0.368 0.000 1.167 500 D CA 2.073 55.570 54.000 -0.839 0.000 0.656 500 D CB -0.968 39.187 40.800 -1.076 0.000 1.025 500 D HN 1.522 nan 8.370 nan 0.000 0.419 501 G N 0.189 108.839 108.800 -0.251 0.000 2.179 501 G HA2 -0.354 3.630 3.960 0.041 0.000 0.257 501 G HA3 -0.354 3.630 3.960 0.041 0.000 0.257 501 G C 0.216 175.061 174.900 -0.091 0.000 1.010 501 G CA 0.823 45.837 45.100 -0.143 0.000 0.736 501 G HN 0.608 nan 8.290 nan 0.000 0.513 502 K N -0.891 119.468 120.400 -0.067 0.000 2.378 502 K HA 0.679 5.024 4.320 0.041 0.000 0.252 502 K C -0.851 175.787 176.600 0.064 0.000 0.931 502 K CA -1.081 55.211 56.287 0.008 0.000 0.794 502 K CB 2.447 34.976 32.500 0.048 0.000 1.181 502 K HN 0.102 nan 8.250 nan 0.000 0.425 503 L N 1.480 122.742 121.223 0.066 0.000 2.296 503 L HA 0.429 4.794 4.340 0.041 0.000 0.286 503 L C -0.927 176.059 176.870 0.193 0.000 1.023 503 L CA 0.231 55.147 54.840 0.126 0.000 0.812 503 L CB 1.702 43.803 42.059 0.070 0.000 1.223 503 L HN 0.526 nan 8.230 nan 0.000 0.421 504 S N 3.365 119.238 115.700 0.288 0.000 2.607 504 S HA 0.707 5.201 4.470 0.041 0.000 0.303 504 S C -1.353 173.412 174.600 0.276 0.000 1.086 504 S CA -0.582 57.771 58.200 0.255 0.000 0.995 504 S CB 1.601 64.930 63.200 0.217 0.000 1.084 504 S HN 0.829 nan 8.310 nan 0.000 0.507 505 C N 3.308 122.725 119.300 0.194 0.000 2.609 505 C HA 0.711 5.196 4.460 0.041 0.000 0.313 505 C C -1.203 173.788 174.990 0.002 0.000 1.175 505 C CA -0.674 58.369 59.018 0.041 0.000 1.434 505 C CB -0.598 27.233 27.740 0.151 0.000 2.005 505 C HN 0.877 nan 8.230 nan 0.000 0.471 506 I N 6.509 127.006 120.570 -0.122 0.000 2.404 506 I HA 0.475 4.670 4.170 0.041 0.000 0.293 506 I C -0.203 175.878 176.117 -0.060 0.000 0.992 506 I CA -0.255 60.981 61.300 -0.107 0.000 1.149 506 I CB 1.668 39.616 38.000 -0.086 0.000 1.315 506 I HN 0.581 nan 8.210 nan 0.000 0.446 507 M N 7.741 127.330 119.600 -0.018 0.000 2.253 507 M HA 0.327 4.832 4.480 0.041 0.000 0.314 507 M C -2.024 174.320 176.300 0.073 0.000 1.019 507 M CA -0.649 54.652 55.300 0.001 0.000 0.932 507 M CB 1.786 34.320 32.600 -0.109 0.000 1.606 507 M HN 0.536 nan 8.290 nan 0.000 0.430 508 Y N 4.029 124.338 120.300 0.015 0.000 2.353 508 Y HA 0.411 4.987 4.550 0.042 0.000 0.340 508 Y C -0.699 175.265 175.900 0.106 0.000 0.972 508 Y CA -0.130 57.997 58.100 0.045 0.000 1.157 508 Y CB 0.944 39.400 38.460 -0.007 0.000 1.157 508 Y HN 0.711 nan 8.280 nan 0.000 0.495 509 Q N 6.411 126.036 119.800 -0.291 0.000 2.325 509 Q HA 0.282 4.647 4.340 0.041 0.000 0.262 509 Q C 0.738 176.582 176.000 -0.260 0.000 0.968 509 Q CA -0.708 55.066 55.803 -0.048 0.000 0.877 509 Q CB 0.976 29.843 28.738 0.214 0.000 1.253 509 Q HN 0.958 nan 8.270 nan 0.000 0.448 510 R N 1.333 121.832 120.500 -0.002 0.000 2.193 510 R HA 0.147 4.511 4.340 0.041 0.000 0.213 510 R C 0.176 176.539 176.300 0.105 0.000 1.055 510 R CA 0.475 56.621 56.100 0.077 0.000 0.995 510 R CB 0.408 30.768 30.300 0.099 0.000 0.893 510 R HN 0.290 nan 8.270 nan 0.000 0.459 511 S N -0.067 115.698 115.700 0.108 0.000 2.619 511 S HA 0.494 4.989 4.470 0.041 0.000 0.280 511 S C -1.451 173.220 174.600 0.118 0.000 1.150 511 S CA -0.856 57.457 58.200 0.187 0.000 0.978 511 S CB 1.475 64.815 63.200 0.234 0.000 1.041 511 S HN 0.347 nan 8.310 nan 0.000 0.485 512 C N 3.651 122.935 119.300 -0.026 0.000 2.364 512 C HA 0.545 5.030 4.460 0.041 0.000 0.324 512 C C -0.407 174.240 174.990 -0.571 0.000 1.234 512 C CA -1.121 57.799 59.018 -0.163 0.000 1.417 512 C CB 0.648 28.327 27.740 -0.101 0.000 2.101 512 C HN 0.882 nan 8.230 nan 0.000 0.466 513 D N 2.953 123.238 120.400 -0.191 0.000 2.422 513 D HA 0.152 4.817 4.640 0.041 0.000 0.227 513 D C 1.082 177.411 176.300 0.048 0.000 1.190 513 D CA -0.351 53.616 54.000 -0.054 0.000 0.905 513 D CB 0.489 41.480 40.800 0.318 0.000 1.034 513 D HN 0.356 nan 8.370 nan 0.000 0.507 514 L N 3.367 124.566 121.223 -0.040 0.000 2.012 514 L HA -0.082 4.283 4.340 0.041 0.000 0.210 514 L C 2.207 179.211 176.870 0.224 0.000 1.073 514 L CA 1.998 56.883 54.840 0.076 0.000 0.748 514 L CB -1.306 40.714 42.059 -0.066 0.000 0.891 514 L HN 0.553 nan 8.230 nan 0.000 0.431 515 G N -1.377 107.569 108.800 0.244 0.000 2.408 515 G HA2 -0.173 3.812 3.960 0.041 0.000 0.217 515 G HA3 -0.173 3.812 3.960 0.041 0.000 0.217 515 G C 1.724 176.664 174.900 0.067 0.000 1.150 515 G CA 0.481 45.696 45.100 0.193 0.000 0.776 515 G HN 0.304 nan 8.290 nan 0.000 0.542 516 L N -0.990 120.329 121.223 0.160 0.000 2.515 516 L HA 0.287 4.652 4.340 0.041 0.000 0.202 516 L C 2.866 179.889 176.870 0.255 0.000 1.056 516 L CA 0.830 55.759 54.840 0.148 0.000 0.847 516 L CB 0.028 42.209 42.059 0.203 0.000 1.131 516 L HN 0.288 nan 8.230 nan 0.000 0.484 517 G N -0.536 108.434 108.800 0.283 0.000 2.404 517 G HA2 -0.139 3.846 3.960 0.041 0.000 0.213 517 G HA3 -0.139 3.846 3.960 0.041 0.000 0.213 517 G C 1.479 176.555 174.900 0.294 0.000 1.189 517 G CA 0.726 46.017 45.100 0.318 0.000 0.796 517 G HN 0.102 nan 8.290 nan 0.000 0.532 518 V N 2.325 122.385 119.914 0.244 0.000 2.317 518 V HA -0.176 3.969 4.120 0.041 0.000 0.251 518 V C 0.382 176.550 176.094 0.122 0.000 1.065 518 V CA 2.508 64.966 62.300 0.263 0.000 1.049 518 V CB -1.180 30.810 31.823 0.279 0.000 0.651 518 V HN 0.295 nan 8.190 nan 0.000 0.450 519 P HA -0.150 nan 4.420 nan 0.000 0.216 519 P C 1.544 178.674 177.300 -0.283 0.000 1.153 519 P CA 1.619 64.496 63.100 -0.372 0.000 0.858 519 P CB -0.128 31.240 31.700 -0.553 0.000 0.789 520 F N -0.605 119.316 119.950 -0.047 0.000 2.206 520 F HA -0.074 4.472 4.527 0.031 0.000 0.298 520 F C 2.024 177.803 175.800 -0.035 0.000 1.090 520 F CA 1.252 59.224 58.000 -0.047 0.000 1.323 520 F CB -1.516 37.474 39.000 -0.017 0.000 1.028 520 F HN -0.049 nan 8.300 nan 0.000 0.492 521 N N 0.575 119.416 118.700 0.235 0.000 2.104 521 N HA -0.193 4.571 4.740 0.041 0.000 0.190 521 N C 1.886 177.420 175.510 0.039 0.000 1.024 521 N CA 1.418 54.581 53.050 0.190 0.000 0.853 521 N CB -0.286 38.421 38.487 0.366 0.000 1.008 521 N HN 0.208 nan 8.380 nan 0.000 0.424 522 I N 1.140 121.731 120.570 0.036 0.000 2.226 522 I HA -0.238 3.956 4.170 0.041 0.000 0.245 522 I C 2.543 178.445 176.117 -0.359 0.000 1.100 522 I CA 0.780 62.028 61.300 -0.087 0.000 1.374 522 I CB -0.360 37.577 38.000 -0.105 0.000 1.057 522 I HN 0.167 nan 8.210 nan 0.000 0.413 523 A N 0.205 122.866 122.820 -0.266 0.000 1.858 523 A HA -0.197 4.148 4.320 0.041 0.000 0.216 523 A C 2.496 180.014 177.584 -0.110 0.000 1.190 523 A CA 2.174 54.089 52.037 -0.203 0.000 0.617 523 A CB -0.854 18.122 19.000 -0.040 0.000 0.827 523 A HN 0.363 nan 8.150 nan 0.000 0.443 524 S N -1.105 114.514 115.700 -0.135 0.000 2.359 524 S HA -0.223 4.271 4.470 0.041 0.000 0.222 524 S C 1.827 176.201 174.600 -0.376 0.000 1.038 524 S CA 1.984 60.031 58.200 -0.255 0.000 1.051 524 S CB -0.668 62.326 63.200 -0.343 0.000 0.944 524 S HN 0.648 nan 8.310 nan 0.000 0.433 525 Y N 1.618 121.706 120.300 -0.354 0.000 2.421 525 Y HA -0.000 4.574 4.550 0.040 0.000 0.292 525 Y C 2.781 178.368 175.900 -0.522 0.000 1.136 525 Y CA 0.674 58.519 58.100 -0.426 0.000 1.255 525 Y CB -0.326 37.770 38.460 -0.606 0.000 0.991 525 Y HN 0.176 nan 8.280 nan 0.000 0.552 526 S N -0.171 115.227 115.700 -0.504 0.000 2.377 526 S HA -0.098 4.397 4.470 0.041 0.000 0.223 526 S C 2.026 176.765 174.600 0.231 0.000 1.030 526 S CA 0.976 59.059 58.200 -0.194 0.000 0.970 526 S CB -0.300 62.715 63.200 -0.309 0.000 0.830 526 S HN 0.361 nan 8.310 nan 0.000 0.473 527 I N 0.578 121.271 120.570 0.204 0.000 2.226 527 I HA -0.186 4.009 4.170 0.041 0.000 0.245 527 I C 2.128 178.373 176.117 0.213 0.000 1.100 527 I CA 1.187 62.603 61.300 0.192 0.000 1.374 527 I CB -0.348 37.694 38.000 0.070 0.000 1.057 527 I HN 0.220 nan 8.210 nan 0.000 0.413 528 F N 1.913 121.856 119.950 -0.012 0.000 2.126 528 F HA -0.258 4.294 4.527 0.041 0.000 0.299 528 F C 2.578 178.462 175.800 0.140 0.000 1.096 528 F CA 2.013 60.033 58.000 0.033 0.000 1.255 528 F CB -0.860 38.139 39.000 -0.002 0.000 0.997 528 F HN -0.021 nan 8.300 nan 0.000 0.479 529 T N -0.612 114.067 114.554 0.208 0.000 2.720 529 T HA -0.228 4.147 4.350 0.041 0.000 0.268 529 T C 1.917 176.651 174.700 0.057 0.000 1.037 529 T CA 1.799 63.995 62.100 0.161 0.000 1.144 529 T CB -0.583 68.441 68.868 0.260 0.000 0.864 529 T HN 0.446 nan 8.240 nan 0.000 0.444 530 H N 0.422 119.508 119.070 0.027 0.000 2.353 530 H HA 0.030 4.611 4.556 0.042 0.000 0.300 530 H C 2.453 177.733 175.328 -0.080 0.000 1.090 530 H CA 1.412 57.457 56.048 -0.005 0.000 1.327 530 H CB -0.189 29.578 29.762 0.008 0.000 1.383 530 H HN 0.357 nan 8.280 nan 0.000 0.508 531 M N 0.034 119.617 119.600 -0.027 0.000 2.065 531 M HA -0.186 4.319 4.480 0.041 0.000 0.259 531 M C 2.373 178.597 176.300 -0.127 0.000 1.069 531 M CA 1.337 56.514 55.300 -0.204 0.000 1.110 531 M CB -0.141 32.233 32.600 -0.376 0.000 1.328 531 M HN 0.147 nan 8.290 nan 0.000 0.405 532 I N 0.566 120.961 120.570 -0.292 0.000 2.208 532 I HA -0.244 3.950 4.170 0.041 0.000 0.245 532 I C 2.716 178.706 176.117 -0.213 0.000 1.097 532 I CA 1.702 62.788 61.300 -0.355 0.000 1.363 532 I CB -1.695 35.902 38.000 -0.672 0.000 1.051 532 I HN 0.265 nan 8.210 nan 0.000 0.413 533 A N 0.070 122.801 122.820 -0.147 0.000 1.902 533 A HA -0.274 4.071 4.320 0.041 0.000 0.217 533 A C 2.366 179.919 177.584 -0.052 0.000 1.181 533 A CA 1.920 53.900 52.037 -0.095 0.000 0.623 533 A CB -0.753 18.198 19.000 -0.082 0.000 0.818 533 A HN 0.549 nan 8.150 nan 0.000 0.443 534 Q N 0.128 119.925 119.800 -0.004 0.000 2.119 534 Q HA -0.111 4.254 4.340 0.041 0.000 0.201 534 Q C 1.829 177.845 176.000 0.027 0.000 0.972 534 Q CA 2.074 57.897 55.803 0.033 0.000 0.847 534 Q CB -0.305 28.495 28.738 0.103 0.000 0.903 534 Q HN 0.672 nan 8.270 nan 0.000 0.433 535 V N -2.287 117.653 119.914 0.043 0.000 3.305 535 V HA -0.054 4.091 4.120 0.041 0.000 0.269 535 V C 1.418 177.493 176.094 -0.032 0.000 1.157 535 V CA 0.966 63.276 62.300 0.018 0.000 1.157 535 V CB -0.365 31.492 31.823 0.057 0.000 0.772 535 V HN 0.421 nan 8.190 nan 0.000 0.498 536 C N 1.002 120.268 119.300 -0.056 0.000 3.104 536 C HA 0.411 4.896 4.460 0.041 0.000 0.284 536 C C 1.103 176.056 174.990 -0.061 0.000 1.326 536 C CA -0.357 58.617 59.018 -0.074 0.000 1.725 536 C CB -1.868 25.804 27.740 -0.113 0.000 2.156 536 C HN 0.777 nan 8.230 nan 0.000 0.638 537 N N 1.274 119.946 118.700 -0.047 0.000 2.740 537 N HA -0.146 4.618 4.740 0.041 0.000 0.248 537 N C -0.622 174.859 175.510 -0.048 0.000 1.062 537 N CA 0.873 53.898 53.050 -0.042 0.000 0.704 537 N CB -1.116 37.346 38.487 -0.042 0.000 0.968 537 N HN 0.547 nan 8.380 nan 0.000 0.547 538 L N -0.170 121.022 121.223 -0.051 0.000 2.301 538 L HA 0.435 4.800 4.340 0.041 0.000 0.264 538 L C 0.454 177.296 176.870 -0.047 0.000 1.016 538 L CA -0.877 53.931 54.840 -0.053 0.000 0.821 538 L CB 1.454 43.478 42.059 -0.058 0.000 1.346 538 L HN -0.131 nan 8.230 nan 0.000 0.429 539 Q N 2.078 121.852 119.800 -0.044 0.000 2.245 539 Q HA 0.406 4.771 4.340 0.041 0.000 0.256 539 Q C -2.388 173.576 176.000 -0.060 0.000 0.942 539 Q CA -1.958 53.817 55.803 -0.047 0.000 0.896 539 Q CB 1.725 30.443 28.738 -0.033 0.000 1.272 539 Q HN 0.235 nan 8.270 nan 0.000 0.442 540 P HA 0.134 nan 4.420 nan 0.000 0.275 540 P C -0.889 176.366 177.300 -0.075 0.000 1.227 540 P CA 0.198 63.205 63.100 -0.155 0.000 0.781 540 P CB 1.359 32.776 31.700 -0.472 0.000 0.906 541 A N 3.846 126.669 122.820 0.005 0.000 2.336 541 A HA 0.251 4.596 4.320 0.041 0.000 0.212 541 A C 0.339 177.955 177.584 0.054 0.000 2.317 541 A CA 0.216 52.278 52.037 0.041 0.000 1.564 541 A CB -0.140 18.922 19.000 0.105 0.000 1.096 541 A HN 0.586 nan 8.150 nan 0.000 0.441 542 Q N -0.811 119.047 119.800 0.096 0.000 2.274 542 Q HA 0.543 4.907 4.340 0.041 0.000 0.260 542 Q C -1.808 174.309 176.000 0.195 0.000 0.974 542 Q CA -0.620 55.252 55.803 0.114 0.000 0.876 542 Q CB 2.481 31.248 28.738 0.049 0.000 1.297 542 Q HN 0.498 nan 8.270 nan 0.000 0.446 543 F N 3.361 123.396 119.950 0.142 0.000 2.411 543 F HA 0.526 5.078 4.527 0.041 0.000 0.352 543 F C -1.290 174.625 175.800 0.191 0.000 1.123 543 F CA -1.138 56.965 58.000 0.171 0.000 1.044 543 F CB 0.513 39.639 39.000 0.209 0.000 1.135 543 F HN 0.387 nan 8.300 nan 0.000 0.461 544 I N 6.678 126.862 120.570 -0.643 0.000 2.382 544 I HA 0.221 4.416 4.170 0.041 0.000 0.286 544 I C -0.742 174.926 176.117 -0.749 0.000 1.002 544 I CA -0.560 60.408 61.300 -0.554 0.000 1.135 544 I CB 1.328 39.172 38.000 -0.260 0.000 1.288 544 I HN 0.632 nan 8.210 nan 0.000 0.448 545 H N 6.001 124.634 119.070 -0.727 0.000 2.556 545 H HA 0.509 5.089 4.556 0.040 0.000 0.310 545 H C -1.160 174.054 175.328 -0.189 0.000 1.057 545 H CA -0.748 55.056 56.048 -0.407 0.000 1.264 545 H CB 1.291 30.992 29.762 -0.103 0.000 1.404 545 H HN 0.304 nan 8.280 nan 0.000 0.462 546 V N 7.868 127.817 119.914 0.058 0.000 2.347 546 V HA 0.176 4.321 4.120 0.041 0.000 0.280 546 V C -0.066 175.868 176.094 -0.267 0.000 1.021 546 V CA -0.637 61.598 62.300 -0.108 0.000 0.847 546 V CB 1.130 32.914 31.823 -0.065 0.000 0.990 546 V HN 0.615 nan 8.190 nan 0.000 0.444 547 L N 4.366 125.425 121.223 -0.274 0.000 2.295 547 L HA 0.636 5.001 4.340 0.041 0.000 0.285 547 L C 1.217 177.890 176.870 -0.328 0.000 1.035 547 L CA -0.166 54.506 54.840 -0.281 0.000 0.806 547 L CB 1.344 43.312 42.059 -0.151 0.000 1.214 547 L HN 0.708 nan 8.230 nan 0.000 0.426 548 G N 1.907 110.485 108.800 -0.369 0.000 2.568 548 G HA2 -0.096 3.889 3.960 0.041 0.000 0.212 548 G HA3 -0.096 3.889 3.960 0.041 0.000 0.212 548 G C 0.361 175.286 174.900 0.043 0.000 1.821 548 G CA -0.134 44.778 45.100 -0.313 0.000 0.904 548 G HN 0.606 nan 8.290 nan 0.000 0.566 549 N N 1.973 120.853 118.700 0.299 0.000 2.448 549 N HA 0.373 5.137 4.740 0.041 0.000 0.250 549 N C -0.510 175.156 175.510 0.261 0.000 1.136 549 N CA -0.133 53.157 53.050 0.399 0.000 0.953 549 N CB 0.711 39.392 38.487 0.323 0.000 1.251 549 N HN 0.301 nan 8.380 nan 0.000 0.502 550 A N 4.930 127.881 122.820 0.218 0.000 2.252 550 A HA 0.375 4.719 4.320 0.041 0.000 0.309 550 A C -0.336 177.291 177.584 0.072 0.000 1.285 550 A CA -0.573 51.513 52.037 0.081 0.000 0.900 550 A CB 0.237 19.372 19.000 0.225 0.000 1.157 550 A HN 0.853 nan 8.150 nan 0.000 0.536 551 H N -0.152 118.905 119.070 -0.021 0.000 2.865 551 H HA 0.753 5.333 4.556 0.040 0.000 0.372 551 H C -1.796 173.438 175.328 -0.157 0.000 1.173 551 H CA -1.228 54.754 56.048 -0.111 0.000 1.147 551 H CB 1.378 31.014 29.762 -0.210 0.000 1.805 551 H HN 0.272 nan 8.280 nan 0.000 0.553 552 V N 2.358 122.249 119.914 -0.038 0.000 2.444 552 V HA 0.138 4.282 4.120 0.041 0.000 0.294 552 V C -0.900 175.143 176.094 -0.085 0.000 1.022 552 V CA -0.734 61.548 62.300 -0.030 0.000 0.850 552 V CB 0.986 32.811 31.823 0.002 0.000 0.992 552 V HN 0.582 nan 8.190 nan 0.000 0.426 553 Y N 3.812 124.121 120.300 0.015 0.000 2.411 553 Y HA 0.130 4.707 4.550 0.044 0.000 0.333 553 Y C 1.854 177.689 175.900 -0.108 0.000 1.186 553 Y CA -0.029 57.990 58.100 -0.135 0.000 1.381 553 Y CB 0.503 38.699 38.460 -0.441 0.000 1.273 553 Y HN 0.593 nan 8.280 nan 0.000 0.546 554 N N 1.857 120.610 118.700 0.089 0.000 2.192 554 N HA -0.211 4.554 4.740 0.041 0.000 0.188 554 N C 0.919 176.470 175.510 0.069 0.000 1.013 554 N CA 1.238 54.327 53.050 0.064 0.000 0.863 554 N CB -0.109 38.408 38.487 0.051 0.000 0.990 554 N HN 0.654 nan 8.380 nan 0.000 0.430 555 N N 0.428 119.152 118.700 0.040 0.000 2.520 555 N HA -0.091 4.674 4.740 0.041 0.000 0.185 555 N C 1.071 176.695 175.510 0.189 0.000 1.068 555 N CA 0.626 53.713 53.050 0.062 0.000 0.911 555 N CB -0.321 38.172 38.487 0.011 0.000 0.961 555 N HN 0.625 nan 8.380 nan 0.000 0.446 556 H N -0.253 118.896 119.070 0.132 0.000 2.562 556 H HA 0.251 4.832 4.556 0.042 0.000 0.267 556 H C 1.863 177.245 175.328 0.091 0.000 0.959 556 H CA -0.276 55.842 56.048 0.116 0.000 1.204 556 H CB 0.517 30.370 29.762 0.152 0.000 1.430 556 H HN 0.070 nan 8.280 nan 0.000 0.545 557 I N 1.328 122.020 120.570 0.203 0.000 2.143 557 I HA -0.356 3.839 4.170 0.041 0.000 0.245 557 I C 1.788 177.980 176.117 0.125 0.000 1.068 557 I CA 1.394 62.780 61.300 0.144 0.000 1.326 557 I CB -0.161 37.904 38.000 0.109 0.000 1.028 557 I HN 0.301 nan 8.210 nan 0.000 0.412 558 D N 0.440 120.901 120.400 0.102 0.000 2.097 558 D HA -0.131 4.534 4.640 0.041 0.000 0.195 558 D C 2.416 178.760 176.300 0.073 0.000 0.989 558 D CA 1.379 55.422 54.000 0.071 0.000 0.827 558 D CB -0.237 40.595 40.800 0.053 0.000 0.966 558 D HN 0.201 nan 8.370 nan 0.000 0.456 559 S N 0.266 116.015 115.700 0.082 0.000 2.368 559 S HA -0.071 4.424 4.470 0.041 0.000 0.225 559 S C 2.184 176.820 174.600 0.060 0.000 1.030 559 S CA 0.531 58.766 58.200 0.057 0.000 0.999 559 S CB -0.233 62.992 63.200 0.041 0.000 0.844 559 S HN 0.239 nan 8.310 nan 0.000 0.459 560 L N 1.038 122.312 121.223 0.085 0.000 2.131 560 L HA -0.118 4.247 4.340 0.041 0.000 0.210 560 L C 2.411 179.350 176.870 0.115 0.000 1.092 560 L CA 1.122 56.008 54.840 0.076 0.000 0.759 560 L CB -0.418 41.686 42.059 0.075 0.000 0.903 560 L HN 0.253 nan 8.230 nan 0.000 0.435 561 K N 0.237 120.750 120.400 0.188 0.000 2.057 561 K HA -0.123 4.222 4.320 0.041 0.000 0.206 561 K C 2.091 178.799 176.600 0.180 0.000 1.050 561 K CA 1.250 57.734 56.287 0.328 0.000 0.935 561 K CB -0.135 32.440 32.500 0.125 0.000 0.715 561 K HN 0.245 nan 8.250 nan 0.000 0.439 562 I N 1.142 121.762 120.570 0.083 0.000 2.179 562 I HA -0.322 3.873 4.170 0.041 0.000 0.242 562 I C 2.818 178.942 176.117 0.011 0.000 1.088 562 I CA 1.315 62.637 61.300 0.037 0.000 1.357 562 I CB -0.254 37.758 38.000 0.019 0.000 1.051 562 I HN 0.289 nan 8.210 nan 0.000 0.409 563 Q N 0.738 120.541 119.800 0.006 0.000 2.096 563 Q HA -0.244 4.121 4.340 0.041 0.000 0.204 563 Q C 2.266 178.233 176.000 -0.056 0.000 0.982 563 Q CA 1.572 57.351 55.803 -0.041 0.000 0.850 563 Q CB -0.014 28.718 28.738 -0.009 0.000 0.901 563 Q HN 0.327 nan 8.270 nan 0.000 0.422 564 L N 1.310 122.523 121.223 -0.018 0.000 2.187 564 L HA -0.153 4.212 4.340 0.041 0.000 0.213 564 L C 1.482 178.389 176.870 0.063 0.000 1.100 564 L CA 1.449 56.249 54.840 -0.067 0.000 0.765 564 L CB -0.352 41.574 42.059 -0.222 0.000 0.904 564 L HN 0.273 nan 8.230 nan 0.000 0.437 565 N N -0.584 118.162 118.700 0.077 0.000 2.398 565 N HA 0.048 4.813 4.740 0.041 0.000 0.188 565 N C 0.119 175.614 175.510 -0.025 0.000 1.122 565 N CA 0.155 53.255 53.050 0.083 0.000 0.866 565 N CB 0.306 38.841 38.487 0.081 0.000 0.970 565 N HN 0.324 nan 8.380 nan 0.000 0.462 566 R N 0.424 120.836 120.500 -0.147 0.000 2.428 566 R HA 0.441 4.806 4.340 0.041 0.000 0.294 566 R C 0.016 176.138 176.300 -0.296 0.000 1.000 566 R CA -0.448 55.422 56.100 -0.383 0.000 0.960 566 R CB 1.711 31.509 30.300 -0.838 0.000 1.076 566 R HN -0.041 nan 8.270 nan 0.000 0.475 567 I N 4.614 125.053 120.570 -0.218 0.000 2.342 567 I HA 0.217 4.412 4.170 0.041 0.000 0.291 567 I C -1.974 173.963 176.117 -0.301 0.000 1.010 567 I CA -2.362 58.839 61.300 -0.166 0.000 1.308 567 I CB 1.453 39.397 38.000 -0.093 0.000 1.400 567 I HN 0.248 nan 8.210 nan 0.000 0.488 568 P HA 0.035 nan 4.420 nan 0.000 0.267 568 P C -1.209 175.761 177.300 -0.549 0.000 1.200 568 P CA 0.230 62.956 63.100 -0.622 0.000 0.772 568 P CB 0.309 31.282 31.700 -1.212 0.000 0.855 569 Y N 2.185 122.383 120.300 -0.170 0.000 2.432 569 Y HA 0.369 4.942 4.550 0.038 0.000 0.322 569 Y C -1.578 174.344 175.900 0.038 0.000 1.246 569 Y CA -2.468 55.597 58.100 -0.058 0.000 1.268 569 Y CB -0.093 38.330 38.460 -0.061 0.000 1.276 569 Y HN 0.316 nan 8.280 nan 0.000 0.499 570 P HA -0.021 nan 4.420 nan 0.000 0.268 570 P C -0.634 176.833 177.300 0.278 0.000 1.204 570 P CA 0.192 63.420 63.100 0.212 0.000 0.768 570 P CB 0.314 32.119 31.700 0.176 0.000 0.842 571 F N 4.232 124.319 119.950 0.227 0.000 2.535 571 F HA 0.138 4.688 4.527 0.039 0.000 0.332 571 F C -0.855 175.103 175.800 0.263 0.000 1.208 571 F CA -1.120 57.020 58.000 0.234 0.000 1.330 571 F CB -1.019 38.065 39.000 0.140 0.000 1.167 571 F HN 0.344 nan 8.300 nan 0.000 0.597 572 P HA 0.356 nan 4.420 nan 0.000 0.310 572 P C -1.014 176.480 177.300 0.324 0.000 1.309 572 P CA -0.330 62.991 63.100 0.369 0.000 0.769 572 P CB 1.457 33.365 31.700 0.348 0.000 1.327 573 T N -2.878 111.800 114.554 0.207 0.000 2.916 573 T HA 0.637 5.011 4.350 0.041 0.000 0.292 573 T C -0.802 173.879 174.700 -0.032 0.000 1.064 573 T CA -0.793 61.400 62.100 0.156 0.000 1.011 573 T CB 1.067 70.010 68.868 0.126 0.000 1.152 573 T HN 0.323 nan 8.240 nan 0.000 0.510 574 L N 0.746 121.877 121.223 -0.153 0.000 2.341 574 L HA 0.740 5.105 4.340 0.041 0.000 0.278 574 L C -0.519 176.208 176.870 -0.238 0.000 1.005 574 L CA -0.584 54.002 54.840 -0.423 0.000 0.818 574 L CB 1.565 43.067 42.059 -0.928 0.000 1.259 574 L HN 0.899 nan 8.230 nan 0.000 0.418 575 K N 5.578 125.867 120.400 -0.186 0.000 2.358 575 K HA 0.587 4.932 4.320 0.041 0.000 0.260 575 K C -1.644 174.876 176.600 -0.134 0.000 0.956 575 K CA -0.554 55.668 56.287 -0.108 0.000 0.834 575 K CB 1.024 33.491 32.500 -0.056 0.000 1.102 575 K HN 0.721 nan 8.250 nan 0.000 0.431 576 L N 2.969 124.120 121.223 -0.121 0.000 2.334 576 L HA 0.305 4.670 4.340 0.041 0.000 0.275 576 L C 0.261 177.077 176.870 -0.089 0.000 1.036 576 L CA -1.172 53.570 54.840 -0.164 0.000 0.807 576 L CB 1.364 43.353 42.059 -0.117 0.000 1.231 576 L HN 0.705 nan 8.230 nan 0.000 0.438 577 N N 4.416 123.054 118.700 -0.104 0.000 2.434 577 N HA 0.012 4.777 4.740 0.041 0.000 0.268 577 N C -1.584 173.883 175.510 -0.071 0.000 1.256 577 N CA -1.329 51.673 53.050 -0.081 0.000 0.914 577 N CB 0.968 39.395 38.487 -0.100 0.000 1.088 577 N HN 0.341 nan 8.380 nan 0.000 0.478 578 P HA -0.074 nan 4.420 nan 0.000 0.225 578 P C 0.006 177.265 177.300 -0.068 0.000 1.148 578 P CA 0.843 63.917 63.100 -0.043 0.000 0.779 578 P CB 0.474 32.157 31.700 -0.029 0.000 0.780 579 D N -0.037 120.308 120.400 -0.091 0.000 2.277 579 D HA -0.012 4.652 4.640 0.041 0.000 0.208 579 D C 0.961 177.164 176.300 -0.162 0.000 0.962 579 D CA 0.511 54.448 54.000 -0.105 0.000 0.865 579 D CB -0.085 40.659 40.800 -0.094 0.000 0.939 579 D HN 0.185 nan 8.370 nan 0.000 0.510 580 I N 1.866 122.284 120.570 -0.254 0.000 2.494 580 I HA -0.016 4.179 4.170 0.041 0.000 0.289 580 I C 1.270 177.189 176.117 -0.329 0.000 1.106 580 I CA 0.273 61.305 61.300 -0.447 0.000 1.369 580 I CB 0.512 37.891 38.000 -1.035 0.000 1.410 580 I HN -0.275 nan 8.210 nan 0.000 0.523 581 K N 4.096 124.358 120.400 -0.230 0.000 2.413 581 K HA 0.190 4.534 4.320 0.041 0.000 0.204 581 K C 0.193 176.740 176.600 -0.089 0.000 1.041 581 K CA -0.011 56.203 56.287 -0.122 0.000 1.082 581 K CB 0.538 32.987 32.500 -0.085 0.000 0.871 581 K HN 0.506 nan 8.250 nan 0.000 0.535 582 N N 1.251 119.873 118.700 -0.129 0.000 2.399 582 N HA 0.110 4.874 4.740 0.041 0.000 0.284 582 N C 0.660 176.187 175.510 0.028 0.000 1.025 582 N CA -0.158 52.867 53.050 -0.042 0.000 0.885 582 N CB 1.491 39.953 38.487 -0.041 0.000 1.339 582 N HN -0.184 nan 8.380 nan 0.000 0.487 583 I N 3.822 124.482 120.570 0.151 0.000 2.381 583 I HA -0.232 3.963 4.170 0.041 0.000 0.255 583 I C 1.415 177.748 176.117 0.360 0.000 1.140 583 I CA 1.863 63.356 61.300 0.322 0.000 1.404 583 I CB 0.121 38.248 38.000 0.213 0.000 1.075 583 I HN 0.654 nan 8.210 nan 0.000 0.433 584 E N -0.472 119.850 120.200 0.204 0.000 2.478 584 E HA -0.063 4.311 4.350 0.041 0.000 0.194 584 E C 0.803 177.487 176.600 0.140 0.000 1.045 584 E CA 0.415 56.928 56.400 0.189 0.000 0.868 584 E CB 0.035 29.813 29.700 0.131 0.000 0.885 584 E HN 0.506 nan 8.360 nan 0.000 0.505 585 D N -0.056 120.365 120.400 0.035 0.000 2.328 585 D HA 0.021 4.686 4.640 0.041 0.000 0.221 585 D C -0.262 175.973 176.300 -0.108 0.000 1.072 585 D CA 0.164 54.123 54.000 -0.067 0.000 0.850 585 D CB 0.008 40.712 40.800 -0.161 0.000 0.922 585 D HN 0.037 nan 8.370 nan 0.000 0.516 586 F N 1.636 121.645 119.950 0.097 0.000 2.471 586 F HA 0.209 4.761 4.527 0.042 0.000 0.353 586 F C 1.495 177.410 175.800 0.192 0.000 1.113 586 F CA -0.136 57.944 58.000 0.134 0.000 1.262 586 F CB 0.862 40.008 39.000 0.243 0.000 1.146 586 F HN -0.276 nan 8.300 nan 0.000 0.578 587 T N 0.630 115.419 114.554 0.392 0.000 2.906 587 T HA 0.328 4.703 4.350 0.041 0.000 0.295 587 T C 0.672 175.596 174.700 0.373 0.000 1.061 587 T CA -0.761 61.509 62.100 0.284 0.000 1.000 587 T CB 1.422 70.378 68.868 0.147 0.000 1.103 587 T HN 0.442 nan 8.240 nan 0.000 0.486 588 I N 2.239 122.944 120.570 0.225 0.000 2.229 588 I HA -0.215 3.979 4.170 0.041 0.000 0.250 588 I C 2.385 178.653 176.117 0.251 0.000 1.096 588 I CA 2.554 63.958 61.300 0.173 0.000 1.358 588 I CB -0.571 37.449 38.000 0.033 0.000 1.047 588 I HN 0.886 nan 8.210 nan 0.000 0.422 589 S N -1.000 114.807 115.700 0.178 0.000 2.555 589 S HA -0.071 4.424 4.470 0.041 0.000 0.230 589 S C 1.454 176.131 174.600 0.128 0.000 0.978 589 S CA 0.801 59.078 58.200 0.128 0.000 0.934 589 S CB -0.556 62.687 63.200 0.071 0.000 0.766 589 S HN 0.494 nan 8.310 nan 0.000 0.533 590 D N 0.577 121.087 120.400 0.183 0.000 2.355 590 D HA 0.191 4.856 4.640 0.041 0.000 0.218 590 D C -0.644 175.553 176.300 -0.171 0.000 1.004 590 D CA 0.339 54.337 54.000 -0.004 0.000 0.880 590 D CB -0.018 40.754 40.800 -0.045 0.000 0.911 590 D HN 0.413 nan 8.370 nan 0.000 0.528 591 F N 0.422 120.379 119.950 0.011 0.000 2.436 591 F HA 0.385 4.938 4.527 0.043 0.000 0.340 591 F C 0.514 176.261 175.800 -0.087 0.000 1.113 591 F CA -0.591 57.370 58.000 -0.066 0.000 1.022 591 F CB 1.914 40.847 39.000 -0.111 0.000 1.128 591 F HN -0.467 nan 8.300 nan 0.000 0.466 592 T N 4.671 119.234 114.554 0.016 0.000 3.011 592 T HA 0.447 4.821 4.350 0.041 0.000 0.303 592 T C -0.733 173.910 174.700 -0.096 0.000 0.997 592 T CA -0.447 61.639 62.100 -0.023 0.000 1.007 592 T CB 1.252 70.111 68.868 -0.015 0.000 1.017 592 T HN 0.184 nan 8.240 nan 0.000 0.443 593 I N 3.759 124.275 120.570 -0.089 0.000 2.325 593 I HA 0.315 4.510 4.170 0.041 0.000 0.291 593 I C 0.377 176.487 176.117 -0.011 0.000 1.019 593 I CA -0.363 60.862 61.300 -0.126 0.000 1.302 593 I CB 1.197 39.111 38.000 -0.144 0.000 1.401 593 I HN 0.630 nan 8.210 nan 0.000 0.485 594 Q N 5.715 125.521 119.800 0.011 0.000 2.309 594 Q HA 0.395 4.760 4.340 0.041 0.000 0.264 594 Q C -0.151 175.925 176.000 0.127 0.000 1.008 594 Q CA -0.748 55.095 55.803 0.066 0.000 0.853 594 Q CB 1.679 30.444 28.738 0.045 0.000 1.314 594 Q HN 0.447 nan 8.270 nan 0.000 0.448 595 N N 1.347 120.128 118.700 0.135 0.000 2.740 595 N HA -0.222 4.543 4.740 0.041 0.000 0.248 595 N C -1.418 174.234 175.510 0.238 0.000 1.062 595 N CA 0.647 53.786 53.050 0.148 0.000 0.704 595 N CB -0.828 37.735 38.487 0.128 0.000 0.968 595 N HN 0.567 nan 8.380 nan 0.000 0.547 596 Y N 1.032 121.393 120.300 0.101 0.000 2.539 596 Y HA 0.355 4.928 4.550 0.038 0.000 0.352 596 Y C -0.177 175.794 175.900 0.119 0.000 1.004 596 Y CA -0.546 57.643 58.100 0.147 0.000 1.278 596 Y CB 0.523 39.078 38.460 0.158 0.000 1.136 596 Y HN -0.023 nan 8.280 nan 0.000 0.528 597 V N 8.445 128.349 119.914 -0.018 0.000 2.384 597 V HA 0.379 4.523 4.120 0.041 0.000 0.287 597 V C -0.699 175.167 176.094 -0.379 0.000 1.020 597 V CA -0.465 61.628 62.300 -0.346 0.000 0.850 597 V CB 1.004 32.613 31.823 -0.355 0.000 0.987 597 V HN 0.888 nan 8.190 nan 0.000 0.436 598 H N 1.425 120.167 119.070 -0.546 0.000 3.008 598 H HA 0.627 5.206 4.556 0.039 0.000 0.354 598 H C -0.708 174.544 175.328 -0.127 0.000 1.252 598 H CA -0.951 54.937 56.048 -0.267 0.000 1.117 598 H CB 1.060 30.495 29.762 -0.545 0.000 1.857 598 H HN 0.552 nan 8.280 nan 0.000 0.547 599 H N 0.150 119.363 119.070 0.238 0.000 2.544 599 H HA 0.111 4.690 4.556 0.038 0.000 0.365 599 H C 0.047 175.480 175.328 0.176 0.000 1.268 599 H CA 0.036 56.189 56.048 0.175 0.000 1.400 599 H CB 1.169 31.002 29.762 0.118 0.000 1.538 599 H HN 0.855 nan 8.280 nan 0.000 0.597 600 E N 1.082 121.414 120.200 0.220 0.000 2.404 600 E HA 0.070 4.445 4.350 0.041 0.000 0.261 600 E C -0.268 176.401 176.600 0.115 0.000 1.074 600 E CA -0.849 55.645 56.400 0.156 0.000 0.917 600 E CB 0.644 30.399 29.700 0.092 0.000 0.965 600 E HN 0.454 nan 8.360 nan 0.000 0.433 601 K N 2.006 122.441 120.400 0.058 0.000 2.440 601 K HA 0.153 4.497 4.320 0.041 0.000 0.270 601 K C -0.437 176.170 176.600 0.012 0.000 0.980 601 K CA 0.048 56.330 56.287 -0.008 0.000 0.953 601 K CB 0.252 32.731 32.500 -0.034 0.000 0.925 601 K HN 0.516 nan 8.250 nan 0.000 0.497 602 I N 1.055 121.620 120.570 -0.009 0.000 2.647 602 I HA 0.133 4.328 4.170 0.041 0.000 0.295 602 I C -0.596 175.516 176.117 -0.008 0.000 1.078 602 I CA -1.079 60.221 61.300 -0.001 0.000 1.048 602 I CB 2.339 40.333 38.000 -0.010 0.000 1.239 602 I HN 0.805 nan 8.210 nan 0.000 0.421 603 S N 5.611 121.315 115.700 0.006 0.000 2.422 603 S HA 0.332 4.827 4.470 0.041 0.000 0.308 603 S C 0.977 175.572 174.600 -0.008 0.000 1.097 603 S CA -0.788 57.416 58.200 0.008 0.000 1.099 603 S CB 1.327 64.544 63.200 0.030 0.000 0.976 603 S HN 0.539 nan 8.310 nan 0.000 0.471 604 M N 1.717 121.273 119.600 -0.072 0.000 2.106 604 M HA -0.024 4.481 4.480 0.041 0.000 0.259 604 M C 0.628 176.964 176.300 0.059 0.000 1.068 604 M CA 1.330 56.534 55.300 -0.160 0.000 1.100 604 M CB -1.757 30.441 32.600 -0.669 0.000 1.351 604 M HN 0.778 nan 8.290 nan 0.000 0.404 605 D N 0.192 120.658 120.400 0.110 0.000 2.396 605 D HA 0.274 4.938 4.640 0.041 0.000 0.225 605 D C 0.479 176.832 176.300 0.089 0.000 1.121 605 D CA 0.094 54.194 54.000 0.166 0.000 0.853 605 D CB 0.598 41.492 40.800 0.157 0.000 1.043 605 D HN 0.133 nan 8.370 nan 0.000 0.500 606 M N 2.857 122.505 119.600 0.080 0.000 2.633 606 M HA 0.127 4.632 4.480 0.041 0.000 0.226 606 M C 1.637 177.964 176.300 0.044 0.000 1.137 606 M CA -0.129 55.203 55.300 0.053 0.000 1.020 606 M CB 0.330 32.959 32.600 0.047 0.000 1.675 606 M HN 0.476 nan 8.290 nan 0.000 0.500 607 A N 1.242 124.090 122.820 0.047 0.000 1.898 607 A HA 0.362 4.706 4.320 0.041 0.000 0.216 607 A C 1.167 178.768 177.584 0.028 0.000 1.181 607 A CA 1.370 53.427 52.037 0.034 0.000 0.620 607 A CB -0.162 18.858 19.000 0.032 0.000 0.819 607 A HN 0.623 nan 8.150 nan 0.000 0.442 608 A N 0.000 122.838 122.820 0.030 0.000 2.254 608 A HA 0.000 4.345 4.320 0.041 0.000 0.244 608 A CA 0.000 52.052 52.037 0.026 0.000 0.836 608 A CB 0.000 19.013 19.000 0.021 0.000 0.831 608 A HN 0.000 nan 8.150 nan 0.000 0.486