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 1j3k_1_C 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 0.000 176.289 176.300 -0.019 0.000 2.045 283 D CA 0.000 53.993 54.000 -0.012 0.000 0.868 283 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 284 D N 2.015 122.403 120.400 -0.021 0.000 2.407 284 D HA 0.022 4.662 4.640 -0.000 0.000 0.208 284 D C 0.811 177.091 176.300 -0.034 0.000 1.083 284 D CA 0.156 54.139 54.000 -0.029 0.000 0.844 284 D CB 0.256 41.040 40.800 -0.026 0.000 0.967 284 D HN 0.479 nan 8.370 nan 0.000 0.506 285 E N 0.573 120.758 120.200 -0.026 0.000 2.204 285 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 285 E C 1.241 177.814 176.600 -0.046 0.000 0.989 285 E CA 0.754 57.136 56.400 -0.029 0.000 0.824 285 E CB 0.103 29.797 29.700 -0.010 0.000 0.756 285 E HN 0.214 nan 8.360 nan 0.000 0.477 286 E N 0.776 120.957 120.200 -0.032 0.000 2.418 286 E HA -0.124 4.226 4.350 -0.000 0.000 0.197 286 E C 1.394 177.974 176.600 -0.033 0.000 1.026 286 E CA 0.547 56.931 56.400 -0.027 0.000 0.862 286 E CB 0.153 29.854 29.700 0.002 0.000 0.799 286 E HN 0.288 nan 8.360 nan 0.000 0.518 287 E N 0.061 120.230 120.200 -0.052 0.000 2.107 287 E HA -0.146 4.204 4.350 -0.000 0.000 0.191 287 E C 1.090 177.634 176.600 -0.094 0.000 0.982 287 E CA 1.060 57.430 56.400 -0.050 0.000 0.809 287 E CB 0.036 29.698 29.700 -0.064 0.000 0.756 287 E HN 0.236 nan 8.360 nan 0.000 0.459 288 D N 0.716 120.993 120.400 -0.204 0.000 2.183 288 D HA -0.100 4.540 4.640 -0.000 0.000 0.203 288 D C 1.336 177.094 176.300 -0.905 0.000 0.969 288 D CA 0.733 54.458 54.000 -0.459 0.000 0.842 288 D CB -0.064 40.523 40.800 -0.355 0.000 0.957 288 D HN 0.036 nan 8.370 nan 0.000 0.484 289 D N -0.437 119.646 120.400 -0.527 0.000 2.144 289 D HA -0.138 4.502 4.640 -0.000 0.000 0.200 289 D C 1.683 177.717 176.300 -0.442 0.000 0.978 289 D CA 0.373 54.084 54.000 -0.482 0.000 0.833 289 D CB -0.320 40.322 40.800 -0.263 0.000 0.961 289 D HN 0.197 nan 8.370 nan 0.000 0.470 290 F N 1.333 121.097 119.950 -0.310 0.000 2.134 290 F HA -0.216 4.310 4.527 -0.001 0.000 0.299 290 F C 2.152 177.906 175.800 -0.077 0.000 1.097 290 F CA 1.015 58.949 58.000 -0.110 0.000 1.264 290 F CB -0.206 38.761 39.000 -0.054 0.000 1.001 290 F HN -0.212 nan 8.300 nan 0.000 0.479 291 V N -0.366 119.480 119.914 -0.113 0.000 2.343 291 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 291 V C 2.187 178.267 176.094 -0.023 0.000 1.051 291 V CA 1.913 64.153 62.300 -0.099 0.000 1.036 291 V CB -1.067 30.682 31.823 -0.123 0.000 0.654 291 V HN 0.344 nan 8.190 nan 0.000 0.451 292 Y N -1.148 119.119 120.300 -0.055 0.000 2.145 292 Y HA -0.136 4.413 4.550 -0.001 0.000 0.286 292 Y C 2.306 178.307 175.900 0.169 0.000 1.145 292 Y CA 0.582 58.666 58.100 -0.027 0.000 1.148 292 Y CB -1.278 37.072 38.460 -0.185 0.000 0.981 292 Y HN 0.196 nan 8.280 nan 0.000 0.507 293 F N 0.390 120.429 119.950 0.148 0.000 2.373 293 F HA -0.166 4.361 4.527 -0.000 0.000 0.300 293 F C 1.534 177.373 175.800 0.065 0.000 1.080 293 F CA 0.782 58.843 58.000 0.102 0.000 1.417 293 F CB -0.732 38.226 39.000 -0.070 0.000 1.070 293 F HN 0.180 nan 8.300 nan 0.000 0.546 294 N N -0.118 118.673 118.700 0.152 0.000 2.268 294 N HA -0.031 4.709 4.740 -0.000 0.000 0.204 294 N C 1.685 177.227 175.510 0.053 0.000 1.124 294 N CA 0.054 53.107 53.050 0.006 0.000 0.838 294 N CB -0.339 38.085 38.487 -0.105 0.000 0.994 294 N HN 0.323 nan 8.380 nan 0.000 0.489 295 F N 1.107 121.090 119.950 0.055 0.000 2.192 295 F HA -0.094 4.432 4.527 -0.001 0.000 0.301 295 F C 1.312 177.132 175.800 0.032 0.000 1.079 295 F CA 1.048 59.081 58.000 0.056 0.000 1.303 295 F CB -0.679 38.366 39.000 0.074 0.000 1.024 295 F HN -0.121 nan 8.300 nan 0.000 0.494 296 N N 0.056 118.054 118.700 -1.171 0.000 2.251 296 N HA 0.044 4.784 4.740 -0.000 0.000 0.217 296 N C -0.410 174.860 175.510 -0.401 0.000 1.124 296 N CA -0.142 52.382 53.050 -0.877 0.000 0.843 296 N CB -0.071 37.688 38.487 -1.213 0.000 1.024 296 N HN -0.021 nan 8.380 nan 0.000 0.501 297 K N 0.913 121.159 120.400 -0.258 0.000 2.258 297 K HA 0.097 4.417 4.320 -0.000 0.000 0.264 297 K C 0.160 176.703 176.600 -0.095 0.000 1.007 297 K CA -0.125 56.076 56.287 -0.143 0.000 0.941 297 K CB 0.484 32.931 32.500 -0.089 0.000 0.966 297 K HN 0.258 nan 8.250 nan 0.000 0.480 298 E N 1.597 121.756 120.200 -0.069 0.000 2.436 298 E HA -0.077 4.273 4.350 -0.000 0.000 0.262 298 E C 0.410 176.996 176.600 -0.025 0.000 1.063 298 E CA 0.348 56.721 56.400 -0.045 0.000 0.944 298 E CB 0.354 30.034 29.700 -0.034 0.000 0.950 298 E HN 0.340 nan 8.360 nan 0.000 0.444 299 K N 1.465 121.855 120.400 -0.017 0.000 2.583 299 K HA 0.161 4.481 4.320 -0.000 0.000 0.266 299 K C 0.767 177.368 176.600 0.002 0.000 1.037 299 K CA -0.486 55.799 56.287 -0.004 0.000 0.996 299 K CB 0.353 32.852 32.500 -0.002 0.000 1.307 299 K HN 0.599 nan 8.250 nan 0.000 0.502 300 E N 0.498 120.704 120.200 0.010 0.000 2.099 300 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 300 E C 0.900 177.507 176.600 0.012 0.000 0.962 300 E CA 0.565 56.974 56.400 0.016 0.000 0.826 300 E CB -0.136 29.579 29.700 0.024 0.000 0.788 300 E HN 0.613 nan 8.360 nan 0.000 0.461 301 E N 1.181 121.387 120.200 0.011 0.000 2.438 301 E HA -0.010 4.340 4.350 -0.000 0.000 0.192 301 E C 1.375 177.976 176.600 0.002 0.000 1.110 301 E CA 0.071 56.476 56.400 0.009 0.000 0.893 301 E CB 0.122 29.829 29.700 0.012 0.000 0.990 301 E HN 0.225 nan 8.360 nan 0.000 0.490 302 K N 0.964 121.363 120.400 -0.003 0.000 2.354 302 K HA 0.028 4.348 4.320 -0.000 0.000 0.194 302 K C 0.392 176.984 176.600 -0.014 0.000 1.045 302 K CA -0.118 56.164 56.287 -0.009 0.000 1.026 302 K CB 0.253 32.745 32.500 -0.013 0.000 0.866 302 K HN -0.026 nan 8.250 nan 0.000 0.530 303 N N 1.664 120.356 118.700 -0.012 0.000 2.357 303 N HA -0.084 4.655 4.740 -0.000 0.000 0.257 303 N C 0.548 176.044 175.510 -0.023 0.000 1.250 303 N CA -0.047 52.991 53.050 -0.020 0.000 0.862 303 N CB 0.660 39.138 38.487 -0.016 0.000 1.066 303 N HN 0.220 nan 8.380 nan 0.000 0.468 304 K N 1.285 121.666 120.400 -0.031 0.000 2.365 304 K HA 0.039 4.359 4.320 -0.000 0.000 0.199 304 K C -0.024 176.557 176.600 -0.032 0.000 1.045 304 K CA 0.640 56.910 56.287 -0.029 0.000 0.962 304 K CB 0.125 32.607 32.500 -0.030 0.000 0.759 304 K HN 0.400 nan 8.250 nan 0.000 0.469 305 N N 1.033 119.708 118.700 -0.042 0.000 2.471 305 N HA 0.057 4.797 4.740 -0.000 0.000 0.288 305 N C -0.796 174.686 175.510 -0.047 0.000 1.220 305 N CA -0.465 52.558 53.050 -0.044 0.000 0.893 305 N CB 1.722 40.176 38.487 -0.056 0.000 1.256 305 N HN 0.164 nan 8.380 nan 0.000 0.534 306 S N 0.545 116.210 115.700 -0.058 0.000 3.869 306 S HA 0.280 4.750 4.470 -0.000 0.000 0.241 306 S C -0.049 174.432 174.600 -0.197 0.000 1.363 306 S CA -0.605 57.545 58.200 -0.084 0.000 0.894 306 S CB -0.951 62.213 63.200 -0.061 0.000 1.519 306 S HN 0.310 nan 8.310 nan 0.000 0.470 307 I N 3.268 123.749 120.570 -0.148 0.000 2.378 307 I HA 0.323 4.493 4.170 -0.000 0.000 0.291 307 I C 0.358 176.403 176.117 -0.121 0.000 0.992 307 I CA -0.776 60.418 61.300 -0.177 0.000 1.154 307 I CB 0.947 38.952 38.000 0.008 0.000 1.315 307 I HN 0.594 nan 8.210 nan 0.000 0.448 308 H N 6.603 125.669 119.070 -0.007 0.000 2.562 308 H HA 0.164 4.720 4.556 -0.000 0.000 0.352 308 H C -1.513 173.822 175.328 0.012 0.000 1.125 308 H CA -1.377 54.665 56.048 -0.010 0.000 1.379 308 H CB 0.660 30.396 29.762 -0.043 0.000 1.464 308 H HN 0.353 nan 8.280 nan 0.000 0.563 309 P HA -0.195 nan 4.420 nan 0.000 0.213 309 P C 0.749 178.117 177.300 0.114 0.000 1.170 309 P CA 1.208 64.387 63.100 0.131 0.000 0.902 309 P CB 0.237 31.995 31.700 0.097 0.000 0.789 310 N N -0.567 118.176 118.700 0.072 0.000 2.609 310 N HA -0.093 4.647 4.740 -0.000 0.000 0.190 310 N C 0.851 176.342 175.510 -0.031 0.000 1.157 310 N CA 0.699 53.770 53.050 0.034 0.000 0.918 310 N CB -0.669 37.827 38.487 0.015 0.000 0.978 310 N HN 0.210 nan 8.380 nan 0.000 0.448 311 D N -0.364 119.967 120.400 -0.115 0.000 2.219 311 D HA -0.057 4.583 4.640 -0.000 0.000 0.205 311 D C 0.114 176.009 176.300 -0.675 0.000 0.970 311 D CA 0.870 54.613 54.000 -0.429 0.000 0.851 311 D CB 0.068 40.469 40.800 -0.665 0.000 0.943 311 D HN 0.247 nan 8.370 nan 0.000 0.488 312 F N 0.247 120.257 119.950 0.100 0.000 2.818 312 F HA 0.248 4.775 4.527 0.000 0.000 0.369 312 F C 1.615 177.497 175.800 0.137 0.000 1.327 312 F CA -0.629 57.445 58.000 0.124 0.000 1.211 312 F CB -0.011 39.097 39.000 0.180 0.000 1.036 312 F HN -0.231 nan 8.300 nan 0.000 0.510 313 Q N 0.867 120.769 119.800 0.170 0.000 2.020 313 Q HA -0.164 4.176 4.340 -0.000 0.000 0.202 313 Q C 1.968 178.030 176.000 0.104 0.000 0.982 313 Q CA 2.258 58.132 55.803 0.117 0.000 0.838 313 Q CB 0.043 28.816 28.738 0.058 0.000 0.899 313 Q HN 0.581 nan 8.270 nan 0.000 0.423 314 I N -0.179 120.453 120.570 0.105 0.000 2.202 314 I HA -0.264 3.905 4.170 -0.000 0.000 0.242 314 I C 2.307 178.477 176.117 0.089 0.000 1.091 314 I CA 1.249 62.592 61.300 0.072 0.000 1.368 314 I CB -0.509 37.528 38.000 0.061 0.000 1.058 314 I HN 0.333 nan 8.210 nan 0.000 0.410 315 Y N 2.280 122.602 120.300 0.038 0.000 2.102 315 Y HA -0.327 4.222 4.550 -0.001 0.000 0.280 315 Y C 2.259 178.091 175.900 -0.112 0.000 1.178 315 Y CA 1.909 60.005 58.100 -0.006 0.000 1.146 315 Y CB -0.345 38.135 38.460 0.033 0.000 0.968 315 Y HN 0.181 nan 8.280 nan 0.000 0.504 316 N N -0.177 118.565 118.700 0.070 0.000 2.515 316 N HA -0.080 4.660 4.740 -0.000 0.000 0.185 316 N C 1.798 177.232 175.510 -0.127 0.000 1.109 316 N CA 1.025 54.027 53.050 -0.080 0.000 0.903 316 N CB -0.218 38.322 38.487 0.089 0.000 0.969 316 N HN 0.580 nan 8.380 nan 0.000 0.450 317 S N -0.249 115.390 115.700 -0.102 0.000 2.470 317 S HA 0.087 4.556 4.470 -0.000 0.000 0.225 317 S C 0.934 175.426 174.600 -0.180 0.000 1.006 317 S CA -0.115 58.019 58.200 -0.109 0.000 0.934 317 S CB -0.214 62.950 63.200 -0.061 0.000 0.778 317 S HN 0.110 nan 8.310 nan 0.000 0.517 318 L N 1.814 122.888 121.223 -0.248 0.000 2.453 318 L HA 0.323 4.663 4.340 -0.000 0.000 0.272 318 L C 1.551 178.187 176.870 -0.389 0.000 1.182 318 L CA -0.547 54.109 54.840 -0.306 0.000 0.858 318 L CB 0.488 42.326 42.059 -0.369 0.000 1.120 318 L HN 0.108 nan 8.230 nan 0.000 0.474 319 K N 2.778 122.928 120.400 -0.416 0.000 2.044 319 K HA 0.015 4.335 4.320 -0.000 0.000 0.204 319 K C -0.343 175.754 176.600 -0.838 0.000 1.045 319 K CA 1.260 57.168 56.287 -0.631 0.000 0.951 319 K CB 0.145 32.227 32.500 -0.697 0.000 0.738 319 K HN 0.405 nan 8.250 nan 0.000 0.443 320 Y N 0.794 120.845 120.300 -0.415 0.000 2.328 320 Y HA 0.413 4.962 4.550 -0.001 0.000 0.336 320 Y C -0.738 174.745 175.900 -0.694 0.000 0.960 320 Y CA -0.902 56.794 58.100 -0.673 0.000 1.134 320 Y CB 1.959 39.915 38.460 -0.840 0.000 1.166 320 Y HN -0.186 nan 8.280 nan 0.000 0.464 321 K N 3.862 123.928 120.400 -0.557 0.000 2.602 321 K HA 0.231 4.550 4.320 -0.000 0.000 0.201 321 K C -0.589 175.948 176.600 -0.106 0.000 1.070 321 K CA -0.269 55.646 56.287 -0.621 0.000 1.026 321 K CB 0.284 32.033 32.500 -1.251 0.000 1.534 321 K HN 0.644 nan 8.250 nan 0.000 0.560 322 Y N -0.519 119.793 120.300 0.020 0.000 2.511 322 Y HA 0.005 4.555 4.550 -0.000 0.000 0.279 322 Y C 1.110 177.112 175.900 0.170 0.000 1.157 322 Y CA -0.394 57.757 58.100 0.085 0.000 1.300 322 Y CB -0.577 37.908 38.460 0.041 0.000 1.052 322 Y HN 0.436 nan 8.280 nan 0.000 0.529 323 H N 3.131 122.385 119.070 0.306 0.000 3.001 323 H HA -0.010 4.546 4.556 -0.000 0.000 0.334 323 H C -1.773 173.668 175.328 0.188 0.000 1.034 323 H CA -1.243 54.902 56.048 0.163 0.000 1.420 323 H CB 1.464 31.274 29.762 0.080 0.000 1.405 323 H HN 0.030 nan 8.280 nan 0.000 0.593 324 P HA -0.110 nan 4.420 nan 0.000 0.225 324 P C 1.170 178.802 177.300 0.552 0.000 1.148 324 P CA 1.204 64.511 63.100 0.345 0.000 0.779 324 P CB 0.162 32.072 31.700 0.350 0.000 0.780 325 E N -1.202 119.324 120.200 0.544 0.000 2.204 325 E HA -0.208 4.141 4.350 -0.000 0.000 0.195 325 E C 1.150 177.857 176.600 0.178 0.000 0.990 325 E CA 0.817 57.415 56.400 0.330 0.000 0.821 325 E CB -0.461 29.169 29.700 -0.117 0.000 0.750 325 E HN 0.246 nan 8.360 nan 0.000 0.477 326 Y N 0.985 121.438 120.300 0.255 0.000 2.483 326 Y HA -0.154 4.396 4.550 -0.001 0.000 0.291 326 Y C 2.139 178.143 175.900 0.174 0.000 1.143 326 Y CA 1.191 59.398 58.100 0.178 0.000 1.289 326 Y CB -0.101 38.425 38.460 0.111 0.000 0.983 326 Y HN 0.155 nan 8.280 nan 0.000 0.556 327 Q N -1.622 118.367 119.800 0.315 0.000 2.124 327 Q HA -0.242 4.098 4.340 -0.000 0.000 0.202 327 Q C 1.746 177.856 176.000 0.184 0.000 0.977 327 Q CA 1.779 57.694 55.803 0.187 0.000 0.850 327 Q CB -0.369 28.411 28.738 0.070 0.000 0.901 327 Q HN 0.653 nan 8.270 nan 0.000 0.429 328 Y N 1.036 121.435 120.300 0.166 0.000 2.153 328 Y HA -0.121 4.429 4.550 -0.001 0.000 0.289 328 Y C 1.820 177.740 175.900 0.034 0.000 1.119 328 Y CA 1.142 59.302 58.100 0.100 0.000 1.116 328 Y CB -0.297 38.254 38.460 0.151 0.000 1.004 328 Y HN -0.053 nan 8.280 nan 0.000 0.501 329 L N 0.629 121.859 121.223 0.011 0.000 2.079 329 L HA -0.289 4.051 4.340 -0.000 0.000 0.210 329 L C 2.000 178.860 176.870 -0.017 0.000 1.081 329 L CA 1.519 56.311 54.840 -0.080 0.000 0.752 329 L CB -0.742 41.358 42.059 0.068 0.000 0.896 329 L HN 0.313 nan 8.230 nan 0.000 0.433 330 N N 0.162 118.936 118.700 0.123 0.000 2.244 330 N HA -0.093 4.647 4.740 -0.000 0.000 0.183 330 N C 1.879 177.375 175.510 -0.022 0.000 1.016 330 N CA 1.156 54.291 53.050 0.141 0.000 0.866 330 N CB -0.115 38.473 38.487 0.168 0.000 0.980 330 N HN 0.360 nan 8.380 nan 0.000 0.430 331 I N 0.644 121.089 120.570 -0.207 0.000 2.286 331 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 331 I C 1.964 177.849 176.117 -0.387 0.000 1.104 331 I CA 0.717 61.743 61.300 -0.457 0.000 1.397 331 I CB -0.080 37.495 38.000 -0.707 0.000 1.072 331 I HN 0.024 nan 8.210 nan 0.000 0.417 332 I N -0.201 120.132 120.570 -0.395 0.000 2.208 332 I HA -0.362 3.808 4.170 -0.000 0.000 0.245 332 I C 2.600 178.562 176.117 -0.258 0.000 1.097 332 I CA 1.655 62.756 61.300 -0.332 0.000 1.363 332 I CB -0.403 37.361 38.000 -0.393 0.000 1.051 332 I HN 0.229 nan 8.210 nan 0.000 0.413 333 Y N 1.641 121.693 120.300 -0.413 0.000 2.181 333 Y HA -0.341 4.209 4.550 -0.001 0.000 0.288 333 Y C 2.198 177.906 175.900 -0.319 0.000 1.146 333 Y CA 2.171 59.948 58.100 -0.538 0.000 1.164 333 Y CB -0.370 37.693 38.460 -0.661 0.000 0.982 333 Y HN 0.228 nan 8.280 nan 0.000 0.515 334 D N -0.095 120.228 120.400 -0.128 0.000 2.117 334 D HA -0.206 4.434 4.640 -0.000 0.000 0.197 334 D C 2.037 178.262 176.300 -0.125 0.000 0.987 334 D CA 1.940 55.886 54.000 -0.091 0.000 0.829 334 D CB -0.346 40.496 40.800 0.069 0.000 0.961 334 D HN 0.495 nan 8.370 nan 0.000 0.460 335 I N -0.318 120.181 120.570 -0.119 0.000 2.315 335 I HA -0.217 3.953 4.170 -0.000 0.000 0.248 335 I C 2.461 178.503 176.117 -0.124 0.000 1.117 335 I CA 0.672 61.927 61.300 -0.075 0.000 1.404 335 I CB -0.208 37.754 38.000 -0.064 0.000 1.071 335 I HN 0.104 nan 8.210 nan 0.000 0.419 336 M N -0.433 119.046 119.600 -0.201 0.000 2.132 336 M HA -0.190 4.289 4.480 -0.000 0.000 0.263 336 M C 2.289 178.460 176.300 -0.214 0.000 1.065 336 M CA 1.623 56.816 55.300 -0.178 0.000 1.122 336 M CB -0.192 32.308 32.600 -0.167 0.000 1.365 336 M HN 0.206 nan 8.290 nan 0.000 0.411 337 M N -0.395 118.984 119.600 -0.367 0.000 2.236 337 M HA -0.040 4.440 4.480 -0.000 0.000 0.266 337 M C 0.885 177.082 176.300 -0.172 0.000 1.070 337 M CA 1.300 56.410 55.300 -0.316 0.000 1.137 337 M CB -0.835 31.458 32.600 -0.513 0.000 1.378 337 M HN 0.285 nan 8.290 nan 0.000 0.426 338 N N -0.111 118.505 118.700 -0.140 0.000 2.159 338 N HA 0.156 4.896 4.740 -0.000 0.000 0.217 338 N C 0.812 176.296 175.510 -0.044 0.000 1.223 338 N CA 0.124 53.130 53.050 -0.073 0.000 0.896 338 N CB 0.813 39.271 38.487 -0.049 0.000 1.064 338 N HN 0.190 nan 8.380 nan 0.000 0.518 339 G N 0.944 109.717 108.800 -0.046 0.000 2.664 339 G HA2 0.049 4.009 3.960 -0.000 0.000 0.242 339 G HA3 0.049 4.009 3.960 -0.000 0.000 0.242 339 G C 0.101 174.989 174.900 -0.021 0.000 1.225 339 G CA -0.185 44.904 45.100 -0.017 0.000 0.849 339 G HN 0.088 nan 8.290 nan 0.000 0.581 340 N N 0.450 119.142 118.700 -0.014 0.000 2.438 340 N HA 0.198 4.937 4.740 -0.000 0.000 0.282 340 N C -0.270 175.225 175.510 -0.024 0.000 1.037 340 N CA -0.284 52.753 53.050 -0.022 0.000 0.942 340 N CB 1.947 40.418 38.487 -0.026 0.000 1.136 340 N HN 0.386 nan 8.380 nan 0.000 0.481 341 K N 2.210 122.595 120.400 -0.025 0.000 2.339 341 K HA 0.214 4.533 4.320 -0.000 0.000 0.286 341 K C -0.132 176.451 176.600 -0.028 0.000 1.050 341 K CA 0.015 56.288 56.287 -0.024 0.000 0.956 341 K CB 0.732 33.220 32.500 -0.020 0.000 0.990 341 K HN 0.479 nan 8.250 nan 0.000 0.475 342 Q N 0.611 120.392 119.800 -0.031 0.000 2.482 342 Q HA 0.206 4.546 4.340 -0.000 0.000 0.286 342 Q C -0.871 175.109 176.000 -0.034 0.000 1.007 342 Q CA -0.835 54.945 55.803 -0.038 0.000 0.801 342 Q CB 2.071 30.777 28.738 -0.054 0.000 1.455 342 Q HN 0.751 nan 8.270 nan 0.000 0.398 343 S N 0.217 115.899 115.700 -0.030 0.000 2.681 343 S HA 0.630 5.099 4.470 -0.000 0.000 0.270 343 S C -0.563 174.019 174.600 -0.030 0.000 1.209 343 S CA -0.360 57.830 58.200 -0.018 0.000 0.988 343 S CB 1.188 64.379 63.200 -0.014 0.000 1.006 343 S HN 0.710 nan 8.310 nan 0.000 0.558 344 D N -1.184 119.210 120.400 -0.011 0.000 2.643 344 D HA 0.206 4.845 4.640 -0.000 0.000 0.283 344 D C 0.614 176.920 176.300 0.009 0.000 1.242 344 D CA -0.885 53.103 54.000 -0.019 0.000 0.863 344 D CB 1.164 41.944 40.800 -0.032 0.000 1.382 344 D HN 0.583 nan 8.370 nan 0.000 0.444 345 R N -0.385 120.122 120.500 0.012 0.000 2.139 345 R HA -0.164 4.176 4.340 -0.000 0.000 0.243 345 R C 1.741 178.056 176.300 0.025 0.000 1.145 345 R CA 2.564 58.676 56.100 0.019 0.000 0.976 345 R CB -0.582 29.736 30.300 0.031 0.000 0.866 345 R HN 0.637 nan 8.270 nan 0.000 0.449 346 T N -3.914 110.667 114.554 0.045 0.000 3.088 346 T HA 0.164 4.513 4.350 -0.000 0.000 0.259 346 T C 1.450 176.147 174.700 -0.005 0.000 1.122 346 T CA 0.785 62.892 62.100 0.012 0.000 1.095 346 T CB 0.307 69.153 68.868 -0.037 0.000 0.930 346 T HN 0.483 nan 8.240 nan 0.000 0.508 347 G N 0.250 109.058 108.800 0.013 0.000 2.225 347 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 347 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 347 G C 0.973 175.877 174.900 0.007 0.000 0.988 347 G CA 0.323 45.425 45.100 0.004 0.000 0.625 347 G HN 0.564 nan 8.290 nan 0.000 0.527 348 V N 0.958 120.878 119.914 0.010 0.000 2.548 348 V HA 0.410 4.530 4.120 -0.000 0.000 0.249 348 V C 1.940 178.077 176.094 0.072 0.000 1.055 348 V CA 2.136 64.445 62.300 0.015 0.000 1.065 348 V CB -0.963 30.823 31.823 -0.063 0.000 0.681 348 V HN 2.247 nan 8.190 nan 0.000 0.462 349 G N -0.139 108.724 108.800 0.105 0.000 2.712 349 G HA2 0.125 4.084 3.960 -0.000 0.000 0.686 349 G HA3 0.125 4.084 3.960 -0.000 0.000 0.686 349 G C -0.717 174.237 174.900 0.090 0.000 1.321 349 G CA -0.163 44.976 45.100 0.065 0.000 0.813 349 G HN 1.359 nan 8.290 nan 0.000 0.599 350 V N -1.658 118.258 119.914 0.002 0.000 3.130 350 V HA 0.905 5.025 4.120 -0.000 0.000 0.308 350 V C -0.298 175.777 176.094 -0.032 0.000 1.413 350 V CA -1.377 60.897 62.300 -0.043 0.000 1.053 350 V CB 1.894 33.606 31.823 -0.184 0.000 1.075 350 V HN 1.271 nan 8.190 nan 0.000 0.465 351 L N 2.255 123.463 121.223 -0.026 0.000 2.356 351 L HA 0.876 5.216 4.340 -0.000 0.000 0.277 351 L C -0.161 176.710 176.870 0.002 0.000 0.996 351 L CA -0.143 54.688 54.840 -0.016 0.000 0.822 351 L CB 1.956 44.005 42.059 -0.018 0.000 1.256 351 L HN 1.139 nan 8.230 nan 0.000 0.413 352 S N 2.600 118.308 115.700 0.014 0.000 2.618 352 S HA 0.780 5.250 4.470 -0.000 0.000 0.277 352 S C -1.153 173.492 174.600 0.075 0.000 1.138 352 S CA -1.012 57.223 58.200 0.060 0.000 0.844 352 S CB 3.086 66.321 63.200 0.058 0.000 1.127 352 S HN 0.390 nan 8.310 nan 0.000 0.474 353 K N 0.058 120.544 120.400 0.144 0.000 2.509 353 K HA 0.597 4.917 4.320 -0.000 0.000 0.266 353 K C -2.092 174.630 176.600 0.203 0.000 0.987 353 K CA -0.530 55.843 56.287 0.145 0.000 0.868 353 K CB 1.937 34.563 32.500 0.209 0.000 1.421 353 K HN 0.684 nan 8.250 nan 0.000 0.444 354 F N 0.355 120.231 119.950 -0.123 0.000 2.499 354 F HA 0.493 5.020 4.527 -0.001 0.000 0.333 354 F C 0.011 175.659 175.800 -0.254 0.000 1.138 354 F CA -0.544 57.381 58.000 -0.124 0.000 0.945 354 F CB 1.547 40.501 39.000 -0.078 0.000 1.181 354 F HN 0.674 nan 8.300 nan 0.000 0.435 355 G N 4.796 113.299 108.800 -0.495 0.000 3.110 355 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.506 355 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.506 355 G C -1.765 172.804 174.900 -0.551 0.000 1.077 355 G CA -0.704 44.083 45.100 -0.521 0.000 0.960 355 G HN 0.706 nan 8.290 nan 0.000 0.434 356 Y N 0.389 120.578 120.300 -0.185 0.000 2.615 356 Y HA 0.812 5.362 4.550 0.000 0.000 0.341 356 Y C 0.320 176.123 175.900 -0.160 0.000 1.089 356 Y CA -1.083 56.930 58.100 -0.145 0.000 1.049 356 Y CB 2.265 40.645 38.460 -0.134 0.000 1.296 356 Y HN 0.751 nan 8.280 nan 0.000 0.470 357 I N 2.357 122.963 120.570 0.061 0.000 2.571 357 I HA 0.541 4.711 4.170 -0.000 0.000 0.289 357 I C -1.848 174.222 176.117 -0.078 0.000 1.115 357 I CA -0.563 60.710 61.300 -0.044 0.000 1.045 357 I CB 1.153 39.113 38.000 -0.067 0.000 1.238 357 I HN 0.624 nan 8.210 nan 0.000 0.424 358 M N 6.901 126.416 119.600 -0.141 0.000 2.535 358 M HA 0.549 5.029 4.480 -0.000 0.000 0.314 358 M C -1.246 174.799 176.300 -0.425 0.000 1.153 358 M CA -0.761 54.376 55.300 -0.272 0.000 0.924 358 M CB 2.502 34.975 32.600 -0.212 0.000 1.710 358 M HN 0.363 nan 8.290 nan 0.000 0.451 359 K N 2.019 122.057 120.400 -0.604 0.000 2.471 359 K HA 0.626 4.946 4.320 -0.000 0.000 0.252 359 K C -1.829 174.419 176.600 -0.587 0.000 0.938 359 K CA -0.433 55.575 56.287 -0.465 0.000 0.796 359 K CB 2.236 34.597 32.500 -0.231 0.000 1.161 359 K HN 0.391 nan 8.250 nan 0.000 0.425 360 F N 1.008 121.022 119.950 0.107 0.000 2.482 360 F HA 0.174 4.702 4.527 0.000 0.000 0.331 360 F C 0.287 176.136 175.800 0.082 0.000 1.115 360 F CA -1.025 57.108 58.000 0.220 0.000 0.955 360 F CB 1.418 40.581 39.000 0.271 0.000 1.136 360 F HN 0.392 nan 8.300 nan 0.000 0.452 361 D N 4.067 124.536 120.400 0.115 0.000 2.468 361 D HA 0.204 4.844 4.640 -0.000 0.000 0.218 361 D C 0.982 177.005 176.300 -0.462 0.000 1.155 361 D CA 0.104 54.006 54.000 -0.163 0.000 0.924 361 D CB 0.593 41.309 40.800 -0.140 0.000 1.029 361 D HN 0.556 nan 8.370 nan 0.000 0.515 362 L N 2.295 123.423 121.223 -0.159 0.000 2.353 362 L HA -0.153 4.187 4.340 -0.000 0.000 0.220 362 L C 2.280 179.093 176.870 -0.095 0.000 1.133 362 L CA 0.896 55.683 54.840 -0.088 0.000 0.798 362 L CB -0.432 41.648 42.059 0.035 0.000 0.922 362 L HN 0.342 nan 8.230 nan 0.000 0.445 363 S N -1.308 114.320 115.700 -0.120 0.000 2.489 363 S HA -0.089 4.381 4.470 -0.000 0.000 0.228 363 S C 1.778 176.348 174.600 -0.050 0.000 0.995 363 S CA 0.311 58.477 58.200 -0.056 0.000 0.934 363 S CB 0.034 63.215 63.200 -0.032 0.000 0.771 363 S HN 0.422 nan 8.310 nan 0.000 0.522 364 Q N 0.066 119.761 119.800 -0.175 0.000 2.378 364 Q HA 0.308 4.648 4.340 -0.000 0.000 0.216 364 Q C -0.370 175.679 176.000 0.082 0.000 0.892 364 Q CA 0.379 56.146 55.803 -0.060 0.000 0.931 364 Q CB 0.442 29.186 28.738 0.010 0.000 1.086 364 Q HN 0.909 nan 8.270 nan 0.000 0.528 365 Y N -3.764 116.648 120.300 0.187 0.000 2.814 365 Y HA 0.516 5.066 4.550 -0.000 0.000 0.348 365 Y C -1.745 174.236 175.900 0.136 0.000 1.245 365 Y CA -2.289 55.928 58.100 0.196 0.000 1.086 365 Y CB 0.208 38.834 38.460 0.276 0.000 1.373 365 Y HN -0.175 nan 8.280 nan 0.000 0.451 366 F N 4.750 124.806 119.950 0.178 0.000 2.402 366 F HA 0.661 5.188 4.527 -0.000 0.000 0.355 366 F C -2.482 173.116 175.800 -0.336 0.000 1.123 366 F CA -3.239 54.736 58.000 -0.042 0.000 1.021 366 F CB 2.160 41.099 39.000 -0.103 0.000 1.160 366 F HN 0.294 nan 8.300 nan 0.000 0.451 367 P HA 0.041 nan 4.420 nan 0.000 0.231 367 P C -0.657 175.917 177.300 -1.210 0.000 1.756 367 P CA 0.034 62.172 63.100 -1.603 0.000 0.990 367 P CB 0.121 31.043 31.700 -1.296 0.000 1.973 368 L N 2.660 123.412 121.223 -0.785 0.000 2.261 368 L HA 0.206 4.546 4.340 -0.000 0.000 0.289 368 L C 0.237 177.120 176.870 0.022 0.000 1.059 368 L CA -0.695 53.937 54.840 -0.345 0.000 0.816 368 L CB 0.147 42.081 42.059 -0.209 0.000 1.191 368 L HN 0.074 nan 8.230 nan 0.000 0.431 369 L N 4.680 125.880 121.223 -0.038 0.000 2.615 369 L HA -0.030 4.310 4.340 -0.000 0.000 0.284 369 L C 1.377 178.420 176.870 0.289 0.000 1.237 369 L CA 0.794 55.698 54.840 0.107 0.000 0.905 369 L CB 0.129 42.097 42.059 -0.152 0.000 1.149 369 L HN 0.860 nan 8.230 nan 0.000 0.499 370 T N -4.062 110.662 114.554 0.284 0.000 3.001 370 T HA -0.039 4.311 4.350 -0.000 0.000 0.251 370 T C 1.357 176.206 174.700 0.248 0.000 1.040 370 T CA 0.353 62.641 62.100 0.313 0.000 0.985 370 T CB -0.079 68.969 68.868 0.301 0.000 1.011 370 T HN 0.718 nan 8.240 nan 0.000 0.509 371 T N 0.462 115.072 114.554 0.093 0.000 3.215 371 T HA 0.228 4.578 4.350 -0.000 0.000 0.254 371 T C 0.326 175.058 174.700 0.053 0.000 1.149 371 T CA -0.208 61.895 62.100 0.005 0.000 1.042 371 T CB -0.668 68.124 68.868 -0.127 0.000 0.966 371 T HN 0.835 nan 8.240 nan 0.000 0.534 372 K N -0.554 119.915 120.400 0.115 0.000 2.625 372 K HA 0.386 4.705 4.320 -0.000 0.000 0.284 372 K C -1.713 174.924 176.600 0.060 0.000 0.984 372 K CA -1.185 55.157 56.287 0.091 0.000 0.865 372 K CB 1.314 33.835 32.500 0.035 0.000 1.468 372 K HN -0.050 nan 8.250 nan 0.000 0.407 373 K N 2.751 123.143 120.400 -0.013 0.000 2.276 373 K HA 0.339 4.659 4.320 -0.000 0.000 0.283 373 K C -1.145 175.346 176.600 -0.181 0.000 1.044 373 K CA -0.493 55.629 56.287 -0.275 0.000 0.944 373 K CB 0.547 32.773 32.500 -0.456 0.000 1.012 373 K HN 0.564 nan 8.250 nan 0.000 0.472 374 L N 4.712 125.827 121.223 -0.181 0.000 2.370 374 L HA 0.540 4.879 4.340 -0.000 0.000 0.266 374 L C -1.085 175.674 176.870 -0.185 0.000 1.002 374 L CA -1.063 53.697 54.840 -0.133 0.000 0.818 374 L CB 1.359 43.255 42.059 -0.272 0.000 1.325 374 L HN 0.548 nan 8.230 nan 0.000 0.418 375 F N 2.257 122.257 119.950 0.084 0.000 2.508 375 F HA 0.455 4.982 4.527 -0.000 0.000 0.325 375 F C 0.571 176.427 175.800 0.093 0.000 1.090 375 F CA -0.651 57.386 58.000 0.061 0.000 0.945 375 F CB 1.423 40.459 39.000 0.060 0.000 1.156 375 F HN 0.230 nan 8.300 nan 0.000 0.463 376 L N 1.851 123.171 121.223 0.162 0.000 2.693 376 L HA 0.275 4.615 4.340 -0.000 0.000 0.235 376 L C 2.279 179.127 176.870 -0.035 0.000 1.127 376 L CA 0.024 54.901 54.840 0.061 0.000 0.914 376 L CB -0.058 41.973 42.059 -0.046 0.000 1.193 376 L HN 0.703 nan 8.230 nan 0.000 0.502 377 R N 1.226 121.721 120.500 -0.009 0.000 2.094 377 R HA -0.177 4.162 4.340 -0.000 0.000 0.239 377 R C 2.185 178.404 176.300 -0.135 0.000 1.137 377 R CA 2.058 58.113 56.100 -0.075 0.000 0.943 377 R CB -0.419 29.860 30.300 -0.036 0.000 0.850 377 R HN 0.364 nan 8.270 nan 0.000 0.433 378 G N 1.521 110.240 108.800 -0.134 0.000 2.446 378 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 378 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 378 G C 1.497 176.256 174.900 -0.236 0.000 1.168 378 G CA 1.170 46.151 45.100 -0.198 0.000 0.771 378 G HN 0.565 nan 8.290 nan 0.000 0.551 379 I N -1.670 118.774 120.570 -0.211 0.000 2.493 379 I HA 0.065 4.235 4.170 -0.000 0.000 0.254 379 I C 2.427 178.378 176.117 -0.277 0.000 1.160 379 I CA 0.898 62.064 61.300 -0.223 0.000 1.445 379 I CB -0.186 37.747 38.000 -0.113 0.000 1.086 379 I HN 0.110 nan 8.210 nan 0.000 0.433 380 I N 1.026 121.416 120.570 -0.301 0.000 2.286 380 I HA -0.131 4.039 4.170 -0.000 0.000 0.245 380 I C 2.612 178.521 176.117 -0.347 0.000 1.104 380 I CA 0.956 61.991 61.300 -0.441 0.000 1.397 380 I CB -0.402 37.218 38.000 -0.634 0.000 1.072 380 I HN 0.206 nan 8.210 nan 0.000 0.417 381 E N 0.695 120.734 120.200 -0.268 0.000 2.110 381 E HA -0.275 4.074 4.350 -0.000 0.000 0.193 381 E C 1.922 178.382 176.600 -0.233 0.000 0.988 381 E CA 1.100 57.378 56.400 -0.203 0.000 0.804 381 E CB -0.219 29.366 29.700 -0.191 0.000 0.745 381 E HN 0.527 nan 8.360 nan 0.000 0.458 382 E N 0.524 120.522 120.200 -0.336 0.000 2.058 382 E HA -0.202 4.147 4.350 -0.000 0.000 0.194 382 E C 2.180 178.389 176.600 -0.652 0.000 0.997 382 E CA 0.773 56.887 56.400 -0.475 0.000 0.801 382 E CB -0.053 29.368 29.700 -0.464 0.000 0.746 382 E HN 0.068 nan 8.360 nan 0.000 0.450 383 L N 1.026 121.942 121.223 -0.512 0.000 2.083 383 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 383 L C 2.195 179.020 176.870 -0.075 0.000 1.083 383 L CA 1.492 56.124 54.840 -0.346 0.000 0.752 383 L CB -0.388 41.522 42.059 -0.248 0.000 0.899 383 L HN 0.230 nan 8.230 nan 0.000 0.433 384 L N -2.588 118.613 121.223 -0.037 0.000 2.093 384 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 384 L C 2.343 179.320 176.870 0.179 0.000 1.085 384 L CA 1.250 56.159 54.840 0.115 0.000 0.755 384 L CB -0.800 41.327 42.059 0.113 0.000 0.904 384 L HN 0.471 nan 8.230 nan 0.000 0.435 385 W N 0.825 122.051 121.300 -0.122 0.000 2.358 385 W HA -0.211 4.449 4.660 -0.000 0.000 0.303 385 W C 2.233 178.765 176.519 0.022 0.000 1.208 385 W CA 1.266 58.555 57.345 -0.094 0.000 1.274 385 W CB -0.259 29.070 29.460 -0.218 0.000 1.138 385 W HN -0.023 nan 8.180 nan 0.000 0.515 386 F N 0.536 120.476 119.950 -0.017 0.000 2.102 386 F HA -0.168 4.359 4.527 -0.000 0.000 0.298 386 F C 2.322 178.089 175.800 -0.055 0.000 1.105 386 F CA 1.267 59.095 58.000 -0.288 0.000 1.239 386 F CB -1.586 37.103 39.000 -0.519 0.000 0.991 386 F HN -0.146 nan 8.300 nan 0.000 0.474 387 I N -0.318 120.463 120.570 0.351 0.000 2.361 387 I HA -0.272 3.898 4.170 -0.000 0.000 0.251 387 I C 2.230 178.486 176.117 0.232 0.000 1.133 387 I CA 1.201 62.722 61.300 0.367 0.000 1.413 387 I CB -0.349 37.872 38.000 0.368 0.000 1.073 387 I HN 0.039 nan 8.210 nan 0.000 0.424 388 R N 0.653 121.252 120.500 0.165 0.000 2.323 388 R HA 0.047 4.387 4.340 -0.000 0.000 0.198 388 R C 1.398 177.749 176.300 0.084 0.000 0.988 388 R CA 0.675 56.849 56.100 0.124 0.000 1.041 388 R CB -0.054 30.318 30.300 0.119 0.000 0.926 388 R HN 0.509 nan 8.270 nan 0.000 0.476 389 G N 1.554 110.378 108.800 0.040 0.000 2.143 389 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.248 389 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.248 389 G C -0.213 174.655 174.900 -0.053 0.000 0.991 389 G CA 0.055 45.168 45.100 0.021 0.000 0.689 389 G HN 0.394 nan 8.290 nan 0.000 0.522 390 E N -0.111 119.925 120.200 -0.274 0.000 2.383 390 E HA 0.438 4.788 4.350 -0.000 0.000 0.264 390 E C 1.322 177.471 176.600 -0.750 0.000 1.050 390 E CA 0.604 56.742 56.400 -0.437 0.000 0.896 390 E CB 0.539 29.922 29.700 -0.528 0.000 0.982 390 E HN 0.446 nan 8.360 nan 0.000 0.424 391 T N -1.645 112.678 114.554 -0.385 0.000 3.144 391 T HA 0.044 4.394 4.350 -0.000 0.000 0.290 391 T C 0.157 174.825 174.700 -0.053 0.000 0.966 391 T CA -0.574 61.320 62.100 -0.343 0.000 0.907 391 T CB 0.084 68.852 68.868 -0.166 0.000 1.152 391 T HN 0.159 nan 8.240 nan 0.000 0.532 392 N N 1.826 120.571 118.700 0.074 0.000 2.415 392 N HA 0.342 5.082 4.740 -0.000 0.000 0.246 392 N C 1.482 177.193 175.510 0.336 0.000 1.078 392 N CA -0.020 53.111 53.050 0.135 0.000 0.942 392 N CB 1.075 39.572 38.487 0.018 0.000 1.140 392 N HN 0.336 nan 8.380 nan 0.000 0.501 393 G N 3.350 112.275 108.800 0.209 0.000 2.470 393 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 393 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 393 G C 1.209 176.098 174.900 -0.018 0.000 1.121 393 G CA 0.502 45.647 45.100 0.074 0.000 0.766 393 G HN 0.665 nan 8.290 nan 0.000 0.553 394 N N -0.079 118.639 118.700 0.030 0.000 2.309 394 N HA -0.066 4.674 4.740 -0.000 0.000 0.182 394 N C 2.168 177.677 175.510 -0.002 0.000 1.018 394 N CA 1.329 54.389 53.050 0.016 0.000 0.876 394 N CB -0.092 38.428 38.487 0.056 0.000 0.972 394 N HN 0.183 nan 8.380 nan 0.000 0.434 395 T N 1.078 115.651 114.554 0.033 0.000 2.746 395 T HA -0.070 4.279 4.350 -0.000 0.000 0.267 395 T C 1.864 176.490 174.700 -0.124 0.000 1.039 395 T CA 0.824 62.940 62.100 0.026 0.000 1.142 395 T CB -0.199 68.779 68.868 0.183 0.000 0.866 395 T HN 0.171 nan 8.240 nan 0.000 0.444 396 L N 0.217 121.247 121.223 -0.322 0.000 2.109 396 L HA 0.041 4.381 4.340 -0.000 0.000 0.207 396 L C 2.453 179.183 176.870 -0.234 0.000 1.086 396 L CA 0.889 55.482 54.840 -0.411 0.000 0.760 396 L CB -0.537 41.094 42.059 -0.713 0.000 0.910 396 L HN 0.251 nan 8.230 nan 0.000 0.437 397 L N -0.171 120.951 121.223 -0.169 0.000 2.083 397 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 397 L C 2.111 178.932 176.870 -0.081 0.000 1.083 397 L CA 0.945 55.720 54.840 -0.109 0.000 0.752 397 L CB -0.626 41.391 42.059 -0.069 0.000 0.899 397 L HN 0.354 nan 8.230 nan 0.000 0.433 398 N N 0.377 119.039 118.700 -0.064 0.000 2.443 398 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 398 N C 1.143 176.623 175.510 -0.049 0.000 1.037 398 N CA 1.067 54.094 53.050 -0.039 0.000 0.896 398 N CB -0.045 38.434 38.487 -0.013 0.000 0.959 398 N HN 0.391 nan 8.380 nan 0.000 0.442 399 K N 0.237 120.590 120.400 -0.078 0.000 2.399 399 K HA 0.115 4.435 4.320 -0.000 0.000 0.204 399 K C -0.096 176.449 176.600 -0.091 0.000 1.023 399 K CA -0.203 56.038 56.287 -0.077 0.000 1.127 399 K CB 0.241 32.685 32.500 -0.093 0.000 0.856 399 K HN -0.057 nan 8.250 nan 0.000 0.514 400 N N 0.798 119.443 118.700 -0.093 0.000 2.754 400 N HA -0.159 4.581 4.740 -0.000 0.000 0.248 400 N C -1.548 173.885 175.510 -0.129 0.000 1.093 400 N CA 0.385 53.376 53.050 -0.098 0.000 0.699 400 N CB -1.203 37.236 38.487 -0.081 0.000 1.016 400 N HN -0.058 nan 8.380 nan 0.000 0.552 401 V N 1.362 121.181 119.914 -0.158 0.000 2.357 401 V HA 0.371 4.491 4.120 -0.000 0.000 0.284 401 V C 1.173 177.153 176.094 -0.189 0.000 1.018 401 V CA -0.491 61.693 62.300 -0.193 0.000 0.841 401 V CB 1.656 33.335 31.823 -0.239 0.000 0.991 401 V HN 0.257 nan 8.190 nan 0.000 0.437 402 R N 3.352 123.746 120.500 -0.177 0.000 2.507 402 R HA 0.374 4.714 4.340 -0.000 0.000 0.298 402 R C 1.369 177.565 176.300 -0.174 0.000 0.999 402 R CA -0.117 55.890 56.100 -0.155 0.000 1.082 402 R CB 0.248 30.468 30.300 -0.134 0.000 1.246 402 R HN 0.660 nan 8.270 nan 0.000 0.553 403 I N -0.339 120.107 120.570 -0.207 0.000 2.194 403 I HA -0.274 3.895 4.170 -0.000 0.000 0.246 403 I C 1.062 176.957 176.117 -0.371 0.000 1.093 403 I CA 1.834 62.962 61.300 -0.288 0.000 1.355 403 I CB -0.008 37.828 38.000 -0.273 0.000 1.046 403 I HN 0.321 nan 8.210 nan 0.000 0.413 404 W N 0.488 121.644 121.300 -0.240 0.000 3.239 404 W HA 0.145 4.805 4.660 -0.001 0.000 0.348 404 W C 2.111 178.513 176.519 -0.195 0.000 1.183 404 W CA -0.316 56.914 57.345 -0.193 0.000 1.819 404 W CB -0.203 29.151 29.460 -0.176 0.000 1.091 404 W HN 0.080 nan 8.180 nan 0.000 0.629 405 E N 1.232 121.405 120.200 -0.045 0.000 2.033 405 E HA -0.273 4.077 4.350 -0.000 0.000 0.199 405 E C 2.317 178.855 176.600 -0.103 0.000 1.011 405 E CA 2.132 58.494 56.400 -0.063 0.000 0.815 405 E CB -0.103 29.549 29.700 -0.080 0.000 0.755 405 E HN 0.149 nan 8.360 nan 0.000 0.451 406 A N 0.939 123.659 122.820 -0.166 0.000 2.019 406 A HA -0.168 4.151 4.320 -0.000 0.000 0.219 406 A C 1.722 179.023 177.584 -0.470 0.000 1.164 406 A CA 1.496 53.404 52.037 -0.215 0.000 0.644 406 A CB -0.446 18.439 19.000 -0.190 0.000 0.805 406 A HN 0.299 nan 8.150 nan 0.000 0.449 407 N N -0.236 118.101 118.700 -0.604 0.000 2.467 407 N HA -0.004 4.736 4.740 -0.000 0.000 0.184 407 N C 1.263 176.510 175.510 -0.438 0.000 1.106 407 N CA 1.012 53.396 53.050 -1.110 0.000 0.892 407 N CB 0.065 38.200 38.487 -0.587 0.000 0.969 407 N HN 0.485 nan 8.380 nan 0.000 0.454 408 G N 0.233 108.953 108.800 -0.134 0.000 3.324 408 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.251 408 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.251 408 G C 0.511 175.451 174.900 0.067 0.000 1.072 408 G CA -0.116 45.004 45.100 0.034 0.000 0.787 408 G HN 0.274 nan 8.290 nan 0.000 0.537 409 T N -2.028 112.568 114.554 0.071 0.000 2.860 409 T HA 0.270 4.620 4.350 -0.000 0.000 0.299 409 T C 1.529 176.305 174.700 0.127 0.000 1.045 409 T CA -0.350 61.806 62.100 0.093 0.000 1.071 409 T CB 2.043 70.965 68.868 0.089 0.000 0.985 409 T HN 0.059 nan 8.240 nan 0.000 0.537 410 R N 1.079 121.634 120.500 0.091 0.000 2.096 410 R HA -0.152 4.187 4.340 -0.000 0.000 0.240 410 R C 2.028 178.378 176.300 0.083 0.000 1.139 410 R CA 2.142 58.291 56.100 0.081 0.000 0.952 410 R CB -0.983 29.357 30.300 0.066 0.000 0.854 410 R HN 0.847 nan 8.270 nan 0.000 0.436 411 E N -0.632 119.621 120.200 0.090 0.000 2.072 411 E HA -0.118 4.231 4.350 -0.000 0.000 0.191 411 E C 1.682 178.320 176.600 0.063 0.000 0.985 411 E CA 1.419 57.862 56.400 0.072 0.000 0.801 411 E CB -0.468 29.275 29.700 0.072 0.000 0.750 411 E HN 0.384 nan 8.360 nan 0.000 0.452 412 F N 0.686 120.628 119.950 -0.013 0.000 2.146 412 F HA -0.093 4.433 4.527 -0.001 0.000 0.298 412 F C 1.724 177.493 175.800 -0.052 0.000 1.096 412 F CA 1.194 59.180 58.000 -0.024 0.000 1.275 412 F CB -0.061 38.935 39.000 -0.007 0.000 1.008 412 F HN -0.052 nan 8.300 nan 0.000 0.480 413 L N -0.182 121.139 121.223 0.163 0.000 2.046 413 L HA -0.219 4.120 4.340 -0.000 0.000 0.208 413 L C 2.127 178.868 176.870 -0.215 0.000 1.077 413 L CA 1.388 56.236 54.840 0.014 0.000 0.747 413 L CB -0.871 41.218 42.059 0.050 0.000 0.896 413 L HN 0.053 nan 8.230 nan 0.000 0.432 414 D N -0.139 120.153 120.400 -0.181 0.000 2.144 414 D HA -0.204 4.436 4.640 -0.000 0.000 0.199 414 D C 1.892 177.970 176.300 -0.369 0.000 0.984 414 D CA 1.235 55.050 54.000 -0.308 0.000 0.834 414 D CB -0.353 40.470 40.800 0.037 0.000 0.955 414 D HN 0.262 nan 8.370 nan 0.000 0.465 415 N N 0.493 119.031 118.700 -0.271 0.000 2.223 415 N HA -0.134 4.606 4.740 -0.000 0.000 0.185 415 N C 1.334 176.635 175.510 -0.348 0.000 1.016 415 N CA 0.812 53.691 53.050 -0.285 0.000 0.863 415 N CB 0.170 38.448 38.487 -0.348 0.000 0.983 415 N HN -0.101 nan 8.380 nan 0.000 0.429 416 R N 0.519 120.770 120.500 -0.416 0.000 2.310 416 R HA 0.089 4.429 4.340 -0.000 0.000 0.202 416 R C -0.027 176.059 176.300 -0.356 0.000 0.933 416 R CA 0.113 56.008 56.100 -0.342 0.000 1.054 416 R CB 0.102 30.235 30.300 -0.279 0.000 0.985 416 R HN 0.123 nan 8.270 nan 0.000 0.489 417 K N -0.325 119.735 120.400 -0.566 0.000 3.291 417 K HA -0.155 4.165 4.320 -0.000 0.000 0.290 417 K C -0.151 175.967 176.600 -0.802 0.000 1.235 417 K CA 0.594 56.355 56.287 -0.877 0.000 0.848 417 K CB -2.274 30.027 32.500 -0.331 0.000 1.295 417 K HN 0.252 nan 8.250 nan 0.000 0.497 418 L N 1.094 121.934 121.223 -0.638 0.000 2.923 418 L HA 0.243 4.583 4.340 -0.000 0.000 0.231 418 L C 1.256 177.948 176.870 -0.296 0.000 1.300 418 L CA -0.532 54.117 54.840 -0.319 0.000 1.184 418 L CB -0.445 41.518 42.059 -0.160 0.000 1.511 418 L HN -0.059 nan 8.230 nan 0.000 0.448 419 F N -0.876 119.006 119.950 -0.113 0.000 2.161 419 F HA -0.180 4.347 4.527 -0.000 0.000 0.300 419 F C 2.177 177.776 175.800 -0.335 0.000 1.089 419 F CA 1.083 58.936 58.000 -0.246 0.000 1.282 419 F CB -0.435 38.342 39.000 -0.371 0.000 1.010 419 F HN 0.421 nan 8.300 nan 0.000 0.485 420 H N -0.221 118.957 119.070 0.180 0.000 2.537 420 H HA 0.261 4.817 4.556 -0.000 0.000 0.295 420 H C 0.198 175.579 175.328 0.088 0.000 1.054 420 H CA -0.079 56.043 56.048 0.122 0.000 1.156 420 H CB -0.175 29.650 29.762 0.105 0.000 1.468 420 H HN 0.009 nan 8.280 nan 0.000 0.551 421 R N 1.853 122.424 120.500 0.120 0.000 2.393 421 R HA 0.132 4.472 4.340 -0.000 0.000 0.310 421 R C -0.130 176.226 176.300 0.095 0.000 0.968 421 R CA -0.533 55.629 56.100 0.103 0.000 0.867 421 R CB 0.826 31.161 30.300 0.059 0.000 1.124 421 R HN 0.242 nan 8.270 nan 0.000 0.450 422 E N 2.911 123.175 120.200 0.106 0.000 2.404 422 E HA 0.081 4.431 4.350 -0.000 0.000 0.261 422 E C -0.640 176.011 176.600 0.086 0.000 1.074 422 E CA -0.513 55.949 56.400 0.103 0.000 0.917 422 E CB 0.845 30.623 29.700 0.130 0.000 0.965 422 E HN 0.391 nan 8.360 nan 0.000 0.433 423 V N 4.638 124.601 119.914 0.082 0.000 2.694 423 V HA -0.125 3.995 4.120 -0.000 0.000 0.306 423 V C 0.704 176.838 176.094 0.067 0.000 1.054 423 V CA 1.564 63.909 62.300 0.074 0.000 1.161 423 V CB -0.133 31.731 31.823 0.068 0.000 0.916 423 V HN 1.091 nan 8.190 nan 0.000 0.490 424 N N 0.895 119.634 118.700 0.065 0.000 2.909 424 N HA -0.173 4.567 4.740 -0.000 0.000 0.242 424 N C 0.036 175.577 175.510 0.052 0.000 0.975 424 N CA 0.940 54.026 53.050 0.060 0.000 0.921 424 N CB -0.513 38.003 38.487 0.049 0.000 1.112 424 N HN 0.835 nan 8.380 nan 0.000 0.581 425 D N 1.182 121.610 120.400 0.046 0.000 2.441 425 D HA 0.203 4.843 4.640 -0.000 0.000 0.221 425 D C 0.915 177.226 176.300 0.018 0.000 1.156 425 D CA -0.274 53.745 54.000 0.030 0.000 0.896 425 D CB 0.479 41.313 40.800 0.057 0.000 1.028 425 D HN 0.251 nan 8.370 nan 0.000 0.509 426 L N 2.865 124.080 121.223 -0.014 0.000 2.551 426 L HA 0.165 4.505 4.340 -0.000 0.000 0.228 426 L C 1.590 178.322 176.870 -0.229 0.000 1.153 426 L CA 0.450 55.256 54.840 -0.055 0.000 0.851 426 L CB -0.770 41.266 42.059 -0.038 0.000 0.959 426 L HN 0.614 nan 8.230 nan 0.000 0.451 427 G N 0.505 109.048 108.800 -0.427 0.000 2.698 427 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.225 427 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.225 427 G C -2.552 171.573 174.900 -1.292 0.000 1.345 427 G CA -0.420 44.086 45.100 -0.990 0.000 0.871 427 G HN 0.031 nan 8.290 nan 0.000 0.540 428 P HA 0.281 nan 4.420 nan 0.000 0.226 428 P C 0.853 177.887 177.300 -0.445 0.000 1.783 428 P CA 0.001 62.516 63.100 -0.975 0.000 0.980 428 P CB -0.970 30.221 31.700 -0.849 0.000 1.967 429 I N -3.064 117.246 120.570 -0.434 0.000 3.488 429 I HA 0.147 4.317 4.170 -0.000 0.000 0.259 429 I C 1.658 177.527 176.117 -0.414 0.000 1.247 429 I CA -0.829 60.227 61.300 -0.407 0.000 0.812 429 I CB -0.463 37.312 38.000 -0.374 0.000 1.672 429 I HN -0.108 nan 8.210 nan 0.000 0.819 430 Y N 1.560 121.567 120.300 -0.488 0.000 1.931 430 Y HA -0.329 4.220 4.550 -0.001 0.000 0.240 430 Y C 2.684 178.003 175.900 -0.968 0.000 1.189 430 Y CA 2.619 60.172 58.100 -0.910 0.000 1.059 430 Y CB -1.725 35.715 38.460 -1.701 0.000 0.880 430 Y HN 0.771 nan 8.280 nan 0.000 0.507 431 G N -1.273 107.116 108.800 -0.684 0.000 2.505 431 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.220 431 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.220 431 G C 1.617 176.434 174.900 -0.137 0.000 1.145 431 G CA 1.146 46.009 45.100 -0.395 0.000 0.761 431 G HN 0.428 nan 8.290 nan 0.000 0.571 432 F N 1.161 120.953 119.950 -0.264 0.000 2.134 432 F HA -0.058 4.469 4.527 -0.000 0.000 0.299 432 F C 2.906 178.680 175.800 -0.043 0.000 1.097 432 F CA 1.794 59.719 58.000 -0.125 0.000 1.264 432 F CB -0.012 38.852 39.000 -0.227 0.000 1.001 432 F HN 0.082 nan 8.300 nan 0.000 0.479 433 Q N -0.766 119.029 119.800 -0.008 0.000 2.119 433 Q HA -0.195 4.145 4.340 -0.000 0.000 0.201 433 Q C 2.112 178.279 176.000 0.280 0.000 0.972 433 Q CA 1.403 57.252 55.803 0.076 0.000 0.847 433 Q CB -0.987 27.821 28.738 0.116 0.000 0.903 433 Q HN 0.520 nan 8.270 nan 0.000 0.433 434 W N 1.139 122.441 121.300 0.003 0.000 2.402 434 W HA -0.077 4.583 4.660 -0.000 0.000 0.286 434 W C 1.877 178.349 176.519 -0.078 0.000 1.221 434 W CA 0.748 58.104 57.345 0.019 0.000 1.257 434 W CB -0.069 29.406 29.460 0.026 0.000 1.120 434 W HN 0.145 nan 8.180 nan 0.000 0.551 435 R N -1.848 118.646 120.500 -0.010 0.000 2.279 435 R HA 0.101 4.441 4.340 -0.000 0.000 0.195 435 R C 0.329 176.174 176.300 -0.758 0.000 0.905 435 R CA 0.702 56.573 56.100 -0.382 0.000 1.044 435 R CB -0.458 29.514 30.300 -0.547 0.000 1.056 435 R HN 0.261 nan 8.270 nan 0.000 0.535 436 H N -0.876 118.016 119.070 -0.296 0.000 2.907 436 H HA 0.150 4.706 4.556 -0.000 0.000 0.233 436 H C -0.666 174.430 175.328 -0.387 0.000 1.285 436 H CA -1.024 54.755 56.048 -0.447 0.000 0.981 436 H CB -0.279 28.927 29.762 -0.927 0.000 2.255 436 H HN -0.077 nan 8.280 nan 0.000 0.601 437 F N 2.418 122.254 119.950 -0.189 0.000 2.580 437 F HA 0.215 4.742 4.527 0.000 0.000 0.398 437 F C 1.485 177.274 175.800 -0.019 0.000 1.023 437 F CA 2.050 60.008 58.000 -0.070 0.000 1.188 437 F CB 0.266 39.272 39.000 0.009 0.000 1.005 437 F HN 0.582 nan 8.300 nan 0.000 0.546 438 G N 3.345 112.156 108.800 0.018 0.000 2.213 438 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.236 438 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.236 438 G C 0.309 175.283 174.900 0.123 0.000 0.991 438 G CA -0.029 45.156 45.100 0.141 0.000 0.629 438 G HN 1.315 nan 8.290 nan 0.000 0.517 439 A N 0.266 123.155 122.820 0.114 0.000 2.366 439 A HA 0.585 4.905 4.320 -0.000 0.000 0.249 439 A C 0.452 178.205 177.584 0.281 0.000 1.084 439 A CA 0.061 52.208 52.037 0.183 0.000 0.794 439 A CB 0.321 19.410 19.000 0.148 0.000 1.034 439 A HN 0.257 nan 8.150 nan 0.000 0.491 440 E N 0.396 120.744 120.200 0.246 0.000 2.259 440 E HA 0.157 4.506 4.350 -0.000 0.000 0.281 440 E C -1.183 175.569 176.600 0.253 0.000 1.037 440 E CA 0.130 56.649 56.400 0.199 0.000 0.854 440 E CB 0.861 30.640 29.700 0.131 0.000 1.051 440 E HN 0.518 nan 8.360 nan 0.000 0.409 441 Y N 2.400 122.687 120.300 -0.022 0.000 2.309 441 Y HA 0.026 4.576 4.550 -0.000 0.000 0.327 441 Y C 1.388 177.284 175.900 -0.007 0.000 1.172 441 Y CA 0.535 58.512 58.100 -0.205 0.000 1.280 441 Y CB 0.793 38.932 38.460 -0.536 0.000 1.234 441 Y HN 0.539 nan 8.280 nan 0.000 0.512 442 T N 0.866 115.153 114.554 -0.445 0.000 3.397 442 T HA 0.306 4.655 4.350 -0.000 0.000 0.233 442 T C -0.275 174.184 174.700 -0.401 0.000 0.969 442 T CA 0.402 62.350 62.100 -0.253 0.000 1.316 442 T CB -0.100 68.667 68.868 -0.167 0.000 1.175 442 T HN 0.673 nan 8.240 nan 0.000 0.381 443 N N 0.208 118.604 118.700 -0.506 0.000 2.732 443 N HA 0.366 5.106 4.740 -0.000 0.000 0.259 443 N C 0.729 176.057 175.510 -0.303 0.000 1.402 443 N CA -0.708 52.165 53.050 -0.295 0.000 0.829 443 N CB 0.970 39.437 38.487 -0.033 0.000 1.495 443 N HN 0.420 nan 8.380 nan 0.000 0.511 444 M N -1.986 117.536 119.600 -0.131 0.000 2.549 444 M HA 0.068 4.548 4.480 -0.000 0.000 0.260 444 M C -0.200 175.974 176.300 -0.210 0.000 1.076 444 M CA 1.233 56.451 55.300 -0.136 0.000 1.090 444 M CB -0.494 31.968 32.600 -0.231 0.000 1.418 444 M HN 0.539 nan 8.290 nan 0.000 0.486 445 Y N 0.335 120.630 120.300 -0.008 0.000 2.458 445 Y HA 0.310 4.860 4.550 -0.000 0.000 0.256 445 Y C 0.748 176.578 175.900 -0.116 0.000 1.159 445 Y CA -0.846 57.237 58.100 -0.029 0.000 1.261 445 Y CB -0.275 38.167 38.460 -0.030 0.000 1.119 445 Y HN 0.235 nan 8.280 nan 0.000 0.524 446 D N 0.665 120.991 120.400 -0.123 0.000 2.361 446 D HA -0.064 4.576 4.640 -0.000 0.000 0.239 446 D C -0.208 175.794 176.300 -0.497 0.000 1.200 446 D CA 0.161 53.916 54.000 -0.409 0.000 0.915 446 D CB 0.494 40.828 40.800 -0.776 0.000 1.170 446 D HN -0.003 nan 8.370 nan 0.000 0.444 447 N N 2.100 120.528 118.700 -0.453 0.000 2.462 447 N HA 0.013 4.753 4.740 -0.000 0.000 0.242 447 N C -0.812 174.466 175.510 -0.386 0.000 1.010 447 N CA -0.119 52.765 53.050 -0.277 0.000 0.939 447 N CB 0.058 38.462 38.487 -0.138 0.000 1.127 447 N HN 0.318 nan 8.380 nan 0.000 0.509 448 Y N 0.971 121.187 120.300 -0.139 0.000 2.625 448 Y HA 0.241 4.791 4.550 -0.000 0.000 0.285 448 Y C 0.509 176.291 175.900 -0.197 0.000 1.168 448 Y CA -0.454 57.467 58.100 -0.300 0.000 1.250 448 Y CB -0.002 38.019 38.460 -0.732 0.000 1.130 448 Y HN 0.348 nan 8.280 nan 0.000 0.526 449 E N 1.815 122.065 120.200 0.084 0.000 2.465 449 E HA -0.089 4.261 4.350 -0.000 0.000 0.260 449 E C 0.183 176.869 176.600 0.144 0.000 0.980 449 E CA 0.273 56.770 56.400 0.161 0.000 0.927 449 E CB 0.144 29.905 29.700 0.101 0.000 0.934 449 E HN 0.419 nan 8.360 nan 0.000 0.459 450 N N 1.803 120.612 118.700 0.182 0.000 2.800 450 N HA -0.181 4.559 4.740 -0.000 0.000 0.250 450 N C -0.929 174.666 175.510 0.142 0.000 1.078 450 N CA 1.213 54.343 53.050 0.133 0.000 0.804 450 N CB -0.764 37.774 38.487 0.085 0.000 1.135 450 N HN 0.459 nan 8.380 nan 0.000 0.565 451 K N 0.855 121.376 120.400 0.202 0.000 2.182 451 K HA 0.586 4.906 4.320 -0.000 0.000 0.262 451 K C 0.934 177.660 176.600 0.209 0.000 0.957 451 K CA 0.190 56.581 56.287 0.173 0.000 0.842 451 K CB 1.688 34.282 32.500 0.156 0.000 1.099 451 K HN 0.262 nan 8.250 nan 0.000 0.438 452 G N 0.416 109.301 108.800 0.142 0.000 2.796 452 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.226 452 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.226 452 G C -0.749 174.215 174.900 0.107 0.000 1.381 452 G CA -0.915 44.261 45.100 0.126 0.000 0.867 452 G HN 0.383 nan 8.290 nan 0.000 0.552 453 V N 0.943 120.923 119.914 0.111 0.000 2.432 453 V HA 0.399 4.519 4.120 -0.000 0.000 0.275 453 V C 0.316 176.417 176.094 0.012 0.000 1.043 453 V CA 0.084 62.418 62.300 0.057 0.000 0.925 453 V CB 1.695 33.536 31.823 0.031 0.000 0.985 453 V HN 0.756 nan 8.190 nan 0.000 0.466 454 D N 3.997 124.385 120.400 -0.020 0.000 2.517 454 D HA 0.153 4.793 4.640 -0.000 0.000 0.220 454 D C 1.241 177.527 176.300 -0.023 0.000 1.158 454 D CA 0.060 54.027 54.000 -0.056 0.000 0.992 454 D CB 0.821 41.586 40.800 -0.059 0.000 1.058 454 D HN 0.612 nan 8.370 nan 0.000 0.516 455 Q N 1.272 121.071 119.800 -0.001 0.000 2.096 455 Q HA -0.188 4.152 4.340 -0.000 0.000 0.204 455 Q C 1.755 177.736 176.000 -0.032 0.000 0.982 455 Q CA 0.864 56.661 55.803 -0.009 0.000 0.850 455 Q CB 0.137 28.887 28.738 0.019 0.000 0.901 455 Q HN 0.393 nan 8.270 nan 0.000 0.422 456 L N 1.377 122.587 121.223 -0.020 0.000 1.989 456 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 456 L C 2.002 178.848 176.870 -0.040 0.000 1.071 456 L CA 1.888 56.707 54.840 -0.035 0.000 0.749 456 L CB -0.350 41.739 42.059 0.050 0.000 0.890 456 L HN -0.014 nan 8.230 nan 0.000 0.431 457 K N -0.168 120.219 120.400 -0.022 0.000 2.097 457 K HA -0.109 4.211 4.320 -0.000 0.000 0.206 457 K C 1.959 178.535 176.600 -0.041 0.000 1.049 457 K CA 1.210 57.482 56.287 -0.026 0.000 0.933 457 K CB -0.752 31.739 32.500 -0.014 0.000 0.717 457 K HN 0.418 nan 8.250 nan 0.000 0.442 458 N N 1.457 120.134 118.700 -0.038 0.000 2.084 458 N HA -0.145 4.595 4.740 -0.000 0.000 0.190 458 N C 1.950 177.427 175.510 -0.054 0.000 1.030 458 N CA 1.372 54.399 53.050 -0.038 0.000 0.849 458 N CB -0.383 38.086 38.487 -0.031 0.000 1.012 458 N HN 0.426 nan 8.380 nan 0.000 0.423 459 I N -1.760 118.766 120.570 -0.072 0.000 2.394 459 I HA -0.087 4.083 4.170 -0.000 0.000 0.251 459 I C 1.899 177.915 176.117 -0.168 0.000 1.136 459 I CA 1.112 62.348 61.300 -0.106 0.000 1.425 459 I CB -0.353 37.570 38.000 -0.128 0.000 1.079 459 I HN -0.071 nan 8.210 nan 0.000 0.425 460 I N 1.930 122.400 120.570 -0.165 0.000 2.226 460 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 460 I C 2.290 178.339 176.117 -0.113 0.000 1.100 460 I CA 1.339 62.540 61.300 -0.166 0.000 1.374 460 I CB -0.593 37.333 38.000 -0.124 0.000 1.057 460 I HN 0.316 nan 8.210 nan 0.000 0.413 461 N N 0.682 119.335 118.700 -0.080 0.000 2.120 461 N HA -0.109 4.630 4.740 -0.000 0.000 0.188 461 N C 1.924 177.400 175.510 -0.057 0.000 1.024 461 N CA 1.251 54.266 53.050 -0.058 0.000 0.852 461 N CB -0.326 38.137 38.487 -0.041 0.000 1.003 461 N HN 0.311 nan 8.380 nan 0.000 0.424 462 L N 0.449 121.637 121.223 -0.058 0.000 2.056 462 L HA -0.046 4.294 4.340 -0.000 0.000 0.207 462 L C 2.105 178.942 176.870 -0.055 0.000 1.078 462 L CA 0.757 55.571 54.840 -0.044 0.000 0.749 462 L CB -0.310 41.733 42.059 -0.027 0.000 0.901 462 L HN 0.092 nan 8.230 nan 0.000 0.433 463 I N -0.237 120.280 120.570 -0.089 0.000 2.286 463 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 463 I C 2.459 178.525 176.117 -0.085 0.000 1.115 463 I CA 1.406 62.647 61.300 -0.099 0.000 1.392 463 I CB -0.162 37.734 38.000 -0.172 0.000 1.065 463 I HN 0.204 nan 8.210 nan 0.000 0.418 464 K N 0.400 120.751 120.400 -0.082 0.000 2.076 464 K HA -0.034 4.286 4.320 -0.000 0.000 0.204 464 K C 1.517 178.085 176.600 -0.054 0.000 1.051 464 K CA 1.143 57.390 56.287 -0.068 0.000 0.949 464 K CB -0.026 32.436 32.500 -0.063 0.000 0.726 464 K HN 0.309 nan 8.250 nan 0.000 0.443 465 N N 0.167 118.838 118.700 -0.047 0.000 2.322 465 N HA -0.053 4.687 4.740 -0.000 0.000 0.181 465 N C -0.184 175.307 175.510 -0.032 0.000 1.088 465 N CA 0.642 53.669 53.050 -0.037 0.000 0.885 465 N CB 0.703 39.171 38.487 -0.031 0.000 1.013 465 N HN 0.061 nan 8.380 nan 0.000 0.472 466 D N 0.417 120.798 120.400 -0.032 0.000 2.997 466 D HA 0.159 4.799 4.640 -0.000 0.000 0.362 466 D C -1.782 174.503 176.300 -0.025 0.000 1.298 466 D CA -1.607 52.379 54.000 -0.023 0.000 0.756 466 D CB 0.725 41.516 40.800 -0.015 0.000 1.216 466 D HN -0.066 nan 8.370 nan 0.000 0.496 467 P HA -0.178 nan 4.420 nan 0.000 0.218 467 P C 1.053 178.325 177.300 -0.048 0.000 1.146 467 P CA 1.310 64.381 63.100 -0.048 0.000 0.820 467 P CB -0.166 31.493 31.700 -0.067 0.000 0.778 468 T N -4.565 109.971 114.554 -0.031 0.000 3.144 468 T HA 0.126 4.476 4.350 -0.000 0.000 0.249 468 T C 0.850 175.555 174.700 0.009 0.000 1.089 468 T CA -0.331 61.757 62.100 -0.020 0.000 0.989 468 T CB -0.715 68.151 68.868 -0.003 0.000 0.992 468 T HN 0.035 nan 8.240 nan 0.000 0.540 469 S N 1.107 116.814 115.700 0.011 0.000 2.562 469 S HA 0.201 4.671 4.470 -0.000 0.000 0.281 469 S C 0.874 175.506 174.600 0.053 0.000 1.333 469 S CA -0.633 57.583 58.200 0.026 0.000 1.052 469 S CB 0.402 63.614 63.200 0.020 0.000 0.884 469 S HN 0.553 nan 8.310 nan 0.000 0.506 470 R N 2.584 123.117 120.500 0.055 0.000 2.515 470 R HA 0.250 4.589 4.340 -0.000 0.000 0.294 470 R C 0.601 176.938 176.300 0.060 0.000 1.021 470 R CA -0.014 56.130 56.100 0.073 0.000 1.081 470 R CB 0.237 30.574 30.300 0.061 0.000 1.263 470 R HN 0.554 nan 8.270 nan 0.000 0.557 471 R N 0.527 121.060 120.500 0.054 0.000 2.629 471 R HA 0.288 4.628 4.340 -0.000 0.000 0.386 471 R C -0.198 176.138 176.300 0.060 0.000 1.071 471 R CA -0.134 55.992 56.100 0.044 0.000 1.104 471 R CB 0.678 30.992 30.300 0.024 0.000 1.370 471 R HN 0.076 nan 8.270 nan 0.000 0.574 472 I N 2.339 122.967 120.570 0.097 0.000 2.243 472 I HA 0.132 4.302 4.170 -0.000 0.000 0.297 472 I C -0.786 175.455 176.117 0.206 0.000 1.161 472 I CA -0.085 61.300 61.300 0.141 0.000 1.298 472 I CB 0.013 38.121 38.000 0.179 0.000 1.475 472 I HN -0.089 nan 8.210 nan 0.000 0.561 473 L N 6.054 127.364 121.223 0.144 0.000 2.381 473 L HA 0.539 4.879 4.340 -0.000 0.000 0.268 473 L C -0.735 176.211 176.870 0.127 0.000 0.997 473 L CA -0.574 54.350 54.840 0.139 0.000 0.818 473 L CB 2.154 44.260 42.059 0.079 0.000 1.310 473 L HN 0.299 nan 8.230 nan 0.000 0.416 474 L N 2.871 124.190 121.223 0.160 0.000 2.319 474 L HA 0.634 4.974 4.340 -0.000 0.000 0.281 474 L C -1.074 175.923 176.870 0.211 0.000 1.005 474 L CA -0.140 54.767 54.840 0.113 0.000 0.828 474 L CB 1.314 43.393 42.059 0.033 0.000 1.227 474 L HN 0.731 nan 8.230 nan 0.000 0.415 475 C N 4.180 123.630 119.300 0.250 0.000 2.345 475 C HA 0.807 5.266 4.460 -0.000 0.000 0.323 475 C C 1.300 176.601 174.990 0.519 0.000 1.276 475 C CA 0.053 59.284 59.018 0.355 0.000 1.543 475 C CB 0.737 28.631 27.740 0.257 0.000 2.211 475 C HN 1.002 nan 8.230 nan 0.000 0.493 476 A N 4.696 127.842 122.820 0.544 0.000 2.169 476 A HA 0.179 4.499 4.320 -0.000 0.000 0.210 476 A C 1.029 178.805 177.584 0.321 0.000 1.168 476 A CA -0.146 52.153 52.037 0.436 0.000 0.813 476 A CB -0.157 19.090 19.000 0.412 0.000 0.861 476 A HN 0.926 nan 8.150 nan 0.000 0.481 477 W N 2.743 124.163 121.300 0.199 0.000 1.828 477 W HA 0.167 4.827 4.660 -0.000 0.000 0.470 477 W C -0.481 176.136 176.519 0.163 0.000 0.786 477 W CA -0.443 56.981 57.345 0.132 0.000 1.816 477 W CB -0.075 29.469 29.460 0.141 0.000 1.798 477 W HN 0.219 nan 8.180 nan 0.000 0.252 478 N N 3.628 122.280 118.700 -0.080 0.000 2.521 478 N HA 0.010 4.750 4.740 -0.000 0.000 0.236 478 N C 0.915 176.218 175.510 -0.346 0.000 1.067 478 N CA 0.061 52.980 53.050 -0.218 0.000 0.939 478 N CB 1.129 39.215 38.487 -0.669 0.000 1.201 478 N HN 0.147 nan 8.380 nan 0.000 0.511 479 V N 4.160 123.934 119.914 -0.233 0.000 2.317 479 V HA -0.261 3.859 4.120 -0.000 0.000 0.251 479 V C 2.424 178.393 176.094 -0.207 0.000 1.065 479 V CA 1.776 63.918 62.300 -0.262 0.000 1.049 479 V CB -0.414 31.402 31.823 -0.011 0.000 0.651 479 V HN 0.687 nan 8.190 nan 0.000 0.450 480 K N -0.496 119.819 120.400 -0.142 0.000 2.211 480 K HA -0.180 4.139 4.320 -0.000 0.000 0.203 480 K C 1.207 177.710 176.600 -0.162 0.000 1.050 480 K CA 1.594 57.811 56.287 -0.117 0.000 0.945 480 K CB -0.049 32.410 32.500 -0.069 0.000 0.732 480 K HN 0.457 nan 8.250 nan 0.000 0.451 481 D N 0.293 120.550 120.400 -0.238 0.000 2.369 481 D HA 0.051 4.691 4.640 -0.000 0.000 0.211 481 D C 1.599 177.728 176.300 -0.285 0.000 1.077 481 D CA 0.038 53.889 54.000 -0.247 0.000 0.842 481 D CB 0.254 40.888 40.800 -0.277 0.000 0.947 481 D HN 0.147 nan 8.370 nan 0.000 0.509 482 L N 0.826 121.846 121.223 -0.339 0.000 2.021 482 L HA -0.225 4.115 4.340 -0.000 0.000 0.215 482 L C 1.621 178.341 176.870 -0.250 0.000 1.074 482 L CA 1.322 55.939 54.840 -0.372 0.000 0.760 482 L CB -0.324 41.441 42.059 -0.491 0.000 0.889 482 L HN -0.024 nan 8.230 nan 0.000 0.433 483 D N -0.589 119.695 120.400 -0.193 0.000 2.310 483 D HA -0.157 4.483 4.640 -0.000 0.000 0.212 483 D C 2.180 178.395 176.300 -0.143 0.000 0.965 483 D CA 0.910 54.824 54.000 -0.143 0.000 0.879 483 D CB -0.056 40.680 40.800 -0.107 0.000 0.921 483 D HN 0.495 nan 8.370 nan 0.000 0.510 484 Q N -0.584 119.112 119.800 -0.173 0.000 2.424 484 Q HA 0.134 4.473 4.340 -0.000 0.000 0.204 484 Q C 0.600 176.456 176.000 -0.239 0.000 0.933 484 Q CA 0.169 55.859 55.803 -0.188 0.000 0.929 484 Q CB 0.346 28.957 28.738 -0.211 0.000 1.037 484 Q HN 0.279 nan 8.270 nan 0.000 0.511 485 M N -0.441 119.021 119.600 -0.230 0.000 2.250 485 M HA 0.197 4.677 4.480 -0.000 0.000 0.344 485 M C 1.113 177.378 176.300 -0.059 0.000 1.150 485 M CA -0.281 54.897 55.300 -0.203 0.000 1.147 485 M CB 0.982 33.460 32.600 -0.203 0.000 1.498 485 M HN 0.065 nan 8.290 nan 0.000 0.461 486 A N 3.886 126.727 122.820 0.035 0.000 1.986 486 A HA 0.013 4.333 4.320 -0.000 0.000 0.220 486 A C 0.712 178.494 177.584 0.329 0.000 1.171 486 A CA 1.375 53.551 52.037 0.232 0.000 0.640 486 A CB -0.448 18.721 19.000 0.283 0.000 0.811 486 A HN 0.809 nan 8.150 nan 0.000 0.451 487 L N -5.170 116.183 121.223 0.218 0.000 2.591 487 L HA 0.592 4.932 4.340 -0.000 0.000 0.257 487 L C -3.432 173.494 176.870 0.093 0.000 0.935 487 L CA -2.195 52.758 54.840 0.189 0.000 0.873 487 L CB 1.486 43.703 42.059 0.264 0.000 1.397 487 L HN -0.213 nan 8.230 nan 0.000 0.414 488 P HA 0.257 nan 4.420 nan 0.000 0.269 488 P C -2.544 174.826 177.300 0.117 0.000 1.209 488 P CA -0.603 62.498 63.100 0.002 0.000 0.776 488 P CB -0.157 31.575 31.700 0.053 0.000 0.876 489 P HA 0.094 nan 4.420 nan 0.000 0.275 489 P C -0.105 177.377 177.300 0.304 0.000 1.228 489 P CA -0.132 63.019 63.100 0.086 0.000 0.786 489 P CB 0.852 32.402 31.700 -0.250 0.000 0.927 490 C N 0.328 119.762 119.300 0.224 0.000 2.518 490 C HA 0.065 4.525 4.460 -0.000 0.000 0.283 490 C C 1.054 176.067 174.990 0.039 0.000 1.351 490 C CA 0.353 59.407 59.018 0.060 0.000 1.745 490 C CB -1.480 26.190 27.740 -0.116 0.000 2.107 490 C HN 0.637 nan 8.230 nan 0.000 0.502 491 H N 0.964 120.324 119.070 0.484 0.000 2.908 491 H HA 0.211 4.766 4.556 -0.001 0.000 0.269 491 H C 1.077 176.687 175.328 0.469 0.000 1.303 491 H CA -0.560 55.710 56.048 0.370 0.000 1.341 491 H CB 0.272 30.231 29.762 0.328 0.000 1.519 491 H HN 0.119 nan 8.280 nan 0.000 0.505 492 I N 2.214 123.048 120.570 0.440 0.000 2.179 492 I HA -0.132 4.037 4.170 -0.000 0.000 0.242 492 I C 0.731 177.092 176.117 0.406 0.000 1.088 492 I CA 1.155 62.700 61.300 0.409 0.000 1.357 492 I CB -0.745 37.422 38.000 0.279 0.000 1.051 492 I HN 0.456 nan 8.210 nan 0.000 0.409 493 L N -3.084 118.347 121.223 0.348 0.000 2.775 493 L HA 0.602 4.942 4.340 -0.000 0.000 0.263 493 L C -1.356 175.636 176.870 0.203 0.000 1.017 493 L CA -0.923 54.090 54.840 0.288 0.000 0.891 493 L CB 2.029 44.205 42.059 0.194 0.000 1.482 493 L HN -0.249 nan 8.230 nan 0.000 0.410 494 C N 0.912 120.312 119.300 0.167 0.000 2.482 494 C HA 0.796 5.256 4.460 -0.000 0.000 0.317 494 C C -0.581 174.343 174.990 -0.110 0.000 1.197 494 C CA -0.223 58.806 59.018 0.019 0.000 1.432 494 C CB 1.553 29.377 27.740 0.139 0.000 2.062 494 C HN 0.910 nan 8.230 nan 0.000 0.471 495 Q N 2.229 121.875 119.800 -0.257 0.000 2.365 495 Q HA 0.731 5.071 4.340 -0.000 0.000 0.269 495 Q C -1.742 174.019 176.000 -0.399 0.000 1.061 495 Q CA -0.329 55.377 55.803 -0.161 0.000 0.816 495 Q CB 1.280 29.998 28.738 -0.032 0.000 1.325 495 Q HN 0.643 nan 8.270 nan 0.000 0.446 496 F N 1.873 121.886 119.950 0.106 0.000 2.523 496 F HA 0.525 5.051 4.527 -0.001 0.000 0.329 496 F C -0.815 175.092 175.800 0.179 0.000 1.061 496 F CA -0.685 57.386 58.000 0.120 0.000 0.967 496 F CB 1.425 40.457 39.000 0.054 0.000 1.218 496 F HN 0.518 nan 8.300 nan 0.000 0.480 497 Y N 1.154 121.578 120.300 0.207 0.000 2.421 497 Y HA 0.716 5.265 4.550 -0.001 0.000 0.339 497 Y C -1.820 174.168 175.900 0.147 0.000 0.996 497 Y CA -1.134 57.047 58.100 0.135 0.000 1.046 497 Y CB 1.632 40.141 38.460 0.082 0.000 1.226 497 Y HN 0.343 nan 8.280 nan 0.000 0.445 498 V N 7.148 126.859 119.914 -0.338 0.000 2.531 498 V HA 0.550 4.670 4.120 -0.000 0.000 0.301 498 V C -1.420 174.485 176.094 -0.313 0.000 1.034 498 V CA -0.847 61.317 62.300 -0.227 0.000 0.865 498 V CB 1.610 33.362 31.823 -0.118 0.000 0.995 498 V HN 0.621 nan 8.190 nan 0.000 0.424 499 F N 3.720 123.496 119.950 -0.290 0.000 2.604 499 F HA 0.532 5.059 4.527 0.000 0.000 0.316 499 F C -0.006 175.745 175.800 -0.082 0.000 1.136 499 F CA -0.803 57.075 58.000 -0.202 0.000 0.989 499 F CB 1.704 40.617 39.000 -0.145 0.000 1.258 499 F HN 0.699 nan 8.300 nan 0.000 0.451 500 D N 4.399 124.069 120.400 -1.217 0.000 2.686 500 D HA -0.126 4.514 4.640 -0.000 0.000 0.235 500 D C 1.045 177.115 176.300 -0.384 0.000 1.160 500 D CA 2.217 55.680 54.000 -0.895 0.000 0.645 500 D CB -1.007 39.139 40.800 -1.091 0.000 1.039 500 D HN 1.663 nan 8.370 nan 0.000 0.423 501 G N -0.150 108.489 108.800 -0.269 0.000 2.155 501 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.257 501 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.257 501 G C 0.316 175.153 174.900 -0.105 0.000 0.983 501 G CA 0.807 45.812 45.100 -0.157 0.000 0.676 501 G HN 0.645 nan 8.290 nan 0.000 0.528 502 K N -0.904 119.443 120.400 -0.087 0.000 2.318 502 K HA 0.736 5.056 4.320 -0.000 0.000 0.249 502 K C -0.856 175.761 176.600 0.027 0.000 0.942 502 K CA -1.076 55.201 56.287 -0.017 0.000 0.808 502 K CB 2.308 34.824 32.500 0.026 0.000 1.189 502 K HN 0.110 nan 8.250 nan 0.000 0.428 503 L N 1.117 122.367 121.223 0.044 0.000 2.313 503 L HA 0.462 4.802 4.340 -0.000 0.000 0.283 503 L C -1.034 175.942 176.870 0.177 0.000 1.013 503 L CA 0.177 55.081 54.840 0.106 0.000 0.816 503 L CB 1.854 43.951 42.059 0.065 0.000 1.236 503 L HN 0.513 nan 8.230 nan 0.000 0.419 504 S N 3.237 119.097 115.700 0.267 0.000 2.568 504 S HA 0.710 5.180 4.470 -0.000 0.000 0.302 504 S C -1.418 173.329 174.600 0.246 0.000 1.082 504 S CA -0.571 57.779 58.200 0.251 0.000 1.009 504 S CB 1.599 64.951 63.200 0.254 0.000 1.069 504 S HN 0.824 nan 8.310 nan 0.000 0.500 505 C N 3.563 122.959 119.300 0.160 0.000 2.535 505 C HA 0.705 5.164 4.460 -0.000 0.000 0.319 505 C C -1.129 173.856 174.990 -0.009 0.000 1.171 505 C CA -0.673 58.322 59.018 -0.038 0.000 1.394 505 C CB -0.726 27.052 27.740 0.064 0.000 1.990 505 C HN 0.876 nan 8.230 nan 0.000 0.466 506 I N 6.652 127.141 120.570 -0.135 0.000 2.404 506 I HA 0.469 4.639 4.170 -0.000 0.000 0.293 506 I C -0.121 175.965 176.117 -0.053 0.000 0.992 506 I CA -0.211 61.026 61.300 -0.106 0.000 1.149 506 I CB 1.626 39.572 38.000 -0.089 0.000 1.315 506 I HN 0.578 nan 8.210 nan 0.000 0.446 507 M N 7.791 127.384 119.600 -0.012 0.000 2.321 507 M HA 0.318 4.798 4.480 -0.000 0.000 0.315 507 M C -1.977 174.372 176.300 0.081 0.000 1.052 507 M CA -0.663 54.632 55.300 -0.010 0.000 0.936 507 M CB 1.750 34.220 32.600 -0.217 0.000 1.639 507 M HN 0.541 nan 8.290 nan 0.000 0.433 508 Y N 4.200 124.516 120.300 0.026 0.000 2.353 508 Y HA 0.381 4.931 4.550 0.000 0.000 0.340 508 Y C -0.662 175.306 175.900 0.113 0.000 0.972 508 Y CA -0.065 58.067 58.100 0.053 0.000 1.157 508 Y CB 0.841 39.304 38.460 0.004 0.000 1.157 508 Y HN 0.697 nan 8.280 nan 0.000 0.495 509 Q N 6.933 126.537 119.800 -0.327 0.000 2.368 509 Q HA 0.260 4.600 4.340 -0.000 0.000 0.263 509 Q C 0.733 176.538 176.000 -0.326 0.000 1.009 509 Q CA -0.739 55.013 55.803 -0.085 0.000 0.818 509 Q CB 0.916 29.783 28.738 0.215 0.000 1.239 509 Q HN 0.985 nan 8.270 nan 0.000 0.464 510 R N 1.391 121.833 120.500 -0.096 0.000 2.148 510 R HA 0.072 4.412 4.340 -0.000 0.000 0.227 510 R C 0.267 176.606 176.300 0.066 0.000 1.103 510 R CA 0.730 56.834 56.100 0.005 0.000 0.983 510 R CB 0.293 30.638 30.300 0.076 0.000 0.874 510 R HN 0.277 nan 8.270 nan 0.000 0.451 511 S N -0.094 115.658 115.700 0.086 0.000 2.677 511 S HA 0.478 4.947 4.470 -0.000 0.000 0.283 511 S C -1.437 173.237 174.600 0.124 0.000 1.159 511 S CA -0.896 57.415 58.200 0.185 0.000 1.001 511 S CB 1.395 64.732 63.200 0.228 0.000 1.032 511 S HN 0.350 nan 8.310 nan 0.000 0.487 512 C N 3.801 123.091 119.300 -0.016 0.000 2.346 512 C HA 0.533 4.992 4.460 -0.000 0.000 0.326 512 C C -0.373 174.262 174.990 -0.592 0.000 1.224 512 C CA -1.197 57.724 59.018 -0.162 0.000 1.408 512 C CB 0.603 28.277 27.740 -0.110 0.000 2.089 512 C HN 0.868 nan 8.230 nan 0.000 0.456 513 D N 2.979 123.237 120.400 -0.237 0.000 2.393 513 D HA 0.123 4.763 4.640 -0.000 0.000 0.232 513 D C 1.046 177.362 176.300 0.026 0.000 1.192 513 D CA -0.318 53.613 54.000 -0.115 0.000 0.882 513 D CB 0.590 41.577 40.800 0.312 0.000 1.038 513 D HN 0.369 nan 8.370 nan 0.000 0.499 514 L N 3.609 124.800 121.223 -0.053 0.000 2.042 514 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 514 L C 2.223 179.228 176.870 0.224 0.000 1.076 514 L CA 1.846 56.731 54.840 0.074 0.000 0.749 514 L CB -1.273 40.742 42.059 -0.074 0.000 0.893 514 L HN 0.549 nan 8.230 nan 0.000 0.432 515 G N -1.227 107.717 108.800 0.240 0.000 2.408 515 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.217 515 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.217 515 G C 1.701 176.650 174.900 0.082 0.000 1.150 515 G CA 0.511 45.716 45.100 0.175 0.000 0.776 515 G HN 0.334 nan 8.290 nan 0.000 0.542 516 L N -0.893 120.435 121.223 0.175 0.000 2.600 516 L HA 0.292 4.631 4.340 -0.000 0.000 0.213 516 L C 2.900 179.947 176.870 0.295 0.000 1.045 516 L CA 0.671 55.625 54.840 0.190 0.000 0.863 516 L CB 0.055 42.239 42.059 0.209 0.000 1.189 516 L HN 0.268 nan 8.230 nan 0.000 0.484 517 G N -0.216 108.758 108.800 0.290 0.000 2.404 517 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.213 517 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.213 517 G C 1.501 176.588 174.900 0.311 0.000 1.189 517 G CA 0.713 46.001 45.100 0.313 0.000 0.796 517 G HN 0.053 nan 8.290 nan 0.000 0.532 518 V N 2.267 122.337 119.914 0.260 0.000 2.317 518 V HA -0.171 3.949 4.120 -0.000 0.000 0.251 518 V C 0.342 176.515 176.094 0.132 0.000 1.065 518 V CA 2.457 64.919 62.300 0.271 0.000 1.049 518 V CB -1.163 30.832 31.823 0.286 0.000 0.651 518 V HN 0.297 nan 8.190 nan 0.000 0.450 519 P HA -0.120 nan 4.420 nan 0.000 0.215 519 P C 1.552 178.693 177.300 -0.264 0.000 1.153 519 P CA 1.544 64.440 63.100 -0.341 0.000 0.853 519 P CB -0.109 31.294 31.700 -0.495 0.000 0.788 520 F N -0.624 119.312 119.950 -0.023 0.000 2.234 520 F HA -0.053 4.474 4.527 -0.001 0.000 0.296 520 F C 1.994 177.790 175.800 -0.007 0.000 1.089 520 F CA 1.276 59.263 58.000 -0.021 0.000 1.343 520 F CB -1.437 37.567 39.000 0.007 0.000 1.040 520 F HN -0.070 nan 8.300 nan 0.000 0.498 521 N N 0.554 119.409 118.700 0.259 0.000 2.120 521 N HA -0.167 4.573 4.740 -0.000 0.000 0.188 521 N C 1.893 177.442 175.510 0.066 0.000 1.024 521 N CA 1.290 54.461 53.050 0.201 0.000 0.852 521 N CB -0.238 38.472 38.487 0.372 0.000 1.003 521 N HN 0.179 nan 8.380 nan 0.000 0.424 522 I N 1.226 121.836 120.570 0.068 0.000 2.163 522 I HA -0.282 3.888 4.170 -0.000 0.000 0.243 522 I C 2.542 178.482 176.117 -0.295 0.000 1.085 522 I CA 0.936 62.223 61.300 -0.021 0.000 1.347 522 I CB -0.409 37.522 38.000 -0.115 0.000 1.044 522 I HN 0.179 nan 8.210 nan 0.000 0.408 523 A N 0.211 122.886 122.820 -0.242 0.000 1.865 523 A HA -0.224 4.095 4.320 -0.000 0.000 0.217 523 A C 2.495 180.042 177.584 -0.062 0.000 1.191 523 A CA 2.370 54.301 52.037 -0.177 0.000 0.623 523 A CB -0.896 18.087 19.000 -0.028 0.000 0.826 523 A HN 0.397 nan 8.150 nan 0.000 0.444 524 S N -1.294 114.357 115.700 -0.081 0.000 2.353 524 S HA -0.194 4.275 4.470 -0.000 0.000 0.222 524 S C 1.827 176.248 174.600 -0.297 0.000 1.035 524 S CA 1.845 59.942 58.200 -0.172 0.000 1.025 524 S CB -0.609 62.465 63.200 -0.210 0.000 0.902 524 S HN 0.653 nan 8.310 nan 0.000 0.440 525 Y N 1.617 121.706 120.300 -0.351 0.000 2.439 525 Y HA 0.044 4.594 4.550 -0.000 0.000 0.292 525 Y C 2.759 178.344 175.900 -0.525 0.000 1.130 525 Y CA 0.544 58.384 58.100 -0.433 0.000 1.254 525 Y CB -0.294 37.758 38.460 -0.680 0.000 1.000 525 Y HN 0.169 nan 8.280 nan 0.000 0.554 526 S N -0.058 115.355 115.700 -0.478 0.000 2.371 526 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 526 S C 2.028 176.765 174.600 0.228 0.000 1.029 526 S CA 1.123 59.223 58.200 -0.167 0.000 0.978 526 S CB -0.321 62.712 63.200 -0.278 0.000 0.833 526 S HN 0.363 nan 8.310 nan 0.000 0.466 527 I N 0.438 121.137 120.570 0.216 0.000 2.252 527 I HA -0.165 4.004 4.170 -0.000 0.000 0.245 527 I C 2.113 178.347 176.117 0.196 0.000 1.102 527 I CA 1.106 62.514 61.300 0.179 0.000 1.385 527 I CB -0.307 37.709 38.000 0.027 0.000 1.064 527 I HN 0.217 nan 8.210 nan 0.000 0.414 528 F N 1.847 121.764 119.950 -0.055 0.000 2.161 528 F HA -0.242 4.285 4.527 -0.001 0.000 0.300 528 F C 2.545 178.394 175.800 0.082 0.000 1.089 528 F CA 1.884 59.864 58.000 -0.034 0.000 1.282 528 F CB -0.827 38.094 39.000 -0.131 0.000 1.010 528 F HN -0.016 nan 8.300 nan 0.000 0.485 529 T N -0.851 113.798 114.554 0.159 0.000 2.746 529 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 529 T C 1.923 176.651 174.700 0.046 0.000 1.039 529 T CA 1.645 63.820 62.100 0.125 0.000 1.142 529 T CB -0.537 68.463 68.868 0.219 0.000 0.866 529 T HN 0.428 nan 8.240 nan 0.000 0.444 530 H N 0.566 119.651 119.070 0.024 0.000 2.353 530 H HA 0.037 4.593 4.556 -0.000 0.000 0.300 530 H C 2.397 177.686 175.328 -0.065 0.000 1.090 530 H CA 1.407 57.458 56.048 0.004 0.000 1.327 530 H CB -0.148 29.631 29.762 0.029 0.000 1.383 530 H HN 0.370 nan 8.280 nan 0.000 0.508 531 M N -0.059 119.535 119.600 -0.010 0.000 2.086 531 M HA -0.162 4.318 4.480 -0.000 0.000 0.261 531 M C 2.363 178.599 176.300 -0.107 0.000 1.067 531 M CA 1.235 56.428 55.300 -0.180 0.000 1.116 531 M CB -0.059 32.327 32.600 -0.358 0.000 1.348 531 M HN 0.152 nan 8.290 nan 0.000 0.407 532 I N 0.506 120.915 120.570 -0.269 0.000 2.226 532 I HA -0.218 3.952 4.170 -0.000 0.000 0.245 532 I C 2.734 178.728 176.117 -0.204 0.000 1.100 532 I CA 1.551 62.643 61.300 -0.347 0.000 1.374 532 I CB -1.532 36.067 38.000 -0.668 0.000 1.057 532 I HN 0.248 nan 8.210 nan 0.000 0.413 533 A N 0.402 123.137 122.820 -0.142 0.000 1.865 533 A HA -0.295 4.025 4.320 -0.000 0.000 0.217 533 A C 2.369 179.923 177.584 -0.051 0.000 1.191 533 A CA 2.071 54.053 52.037 -0.092 0.000 0.623 533 A CB -0.910 18.041 19.000 -0.083 0.000 0.826 533 A HN 0.514 nan 8.150 nan 0.000 0.444 534 Q N -0.006 119.793 119.800 -0.003 0.000 2.061 534 Q HA -0.167 4.172 4.340 -0.000 0.000 0.204 534 Q C 1.910 177.929 176.000 0.032 0.000 0.984 534 Q CA 2.795 58.623 55.803 0.042 0.000 0.846 534 Q CB -0.417 28.397 28.738 0.127 0.000 0.902 534 Q HN 0.716 nan 8.270 nan 0.000 0.421 535 V N -2.162 117.783 119.914 0.052 0.000 3.078 535 V HA -0.084 4.035 4.120 -0.000 0.000 0.265 535 V C 1.428 177.502 176.094 -0.034 0.000 1.122 535 V CA 1.200 63.511 62.300 0.019 0.000 1.141 535 V CB -0.462 31.393 31.823 0.053 0.000 0.735 535 V HN 0.448 nan 8.190 nan 0.000 0.498 536 C N 1.455 120.720 119.300 -0.058 0.000 2.778 536 C HA 0.425 4.885 4.460 -0.000 0.000 0.294 536 C C 1.011 175.963 174.990 -0.063 0.000 1.331 536 C CA -0.392 58.580 59.018 -0.076 0.000 1.741 536 C CB -2.088 25.585 27.740 -0.113 0.000 2.106 536 C HN 0.791 nan 8.230 nan 0.000 0.603 537 N N 1.208 119.879 118.700 -0.048 0.000 2.740 537 N HA -0.150 4.590 4.740 -0.000 0.000 0.248 537 N C -0.605 174.874 175.510 -0.052 0.000 1.062 537 N CA 0.942 53.965 53.050 -0.045 0.000 0.704 537 N CB -1.282 37.177 38.487 -0.046 0.000 0.968 537 N HN 0.547 nan 8.380 nan 0.000 0.547 538 L N -0.517 120.674 121.223 -0.054 0.000 2.283 538 L HA 0.469 4.809 4.340 -0.000 0.000 0.259 538 L C 0.303 177.141 176.870 -0.053 0.000 1.027 538 L CA -0.950 53.855 54.840 -0.058 0.000 0.828 538 L CB 1.360 43.380 42.059 -0.065 0.000 1.380 538 L HN -0.156 nan 8.230 nan 0.000 0.425 539 Q N 1.833 121.601 119.800 -0.053 0.000 2.282 539 Q HA 0.421 4.761 4.340 -0.000 0.000 0.260 539 Q C -2.456 173.499 176.000 -0.074 0.000 0.964 539 Q CA -2.004 53.764 55.803 -0.058 0.000 0.880 539 Q CB 1.847 30.559 28.738 -0.043 0.000 1.286 539 Q HN 0.216 nan 8.270 nan 0.000 0.445 540 P HA 0.138 nan 4.420 nan 0.000 0.275 540 P C -0.786 176.465 177.300 -0.081 0.000 1.227 540 P CA 0.187 63.191 63.100 -0.160 0.000 0.781 540 P CB 1.331 32.756 31.700 -0.458 0.000 0.906 541 A N 3.966 126.788 122.820 0.004 0.000 2.392 541 A HA 0.216 4.535 4.320 -0.000 0.000 0.217 541 A C 0.464 178.081 177.584 0.055 0.000 2.391 541 A CA 0.319 52.378 52.037 0.036 0.000 1.329 541 A CB -0.217 18.839 19.000 0.094 0.000 1.199 541 A HN 0.578 nan 8.150 nan 0.000 0.527 542 Q N -0.966 118.894 119.800 0.101 0.000 2.266 542 Q HA 0.542 4.882 4.340 -0.000 0.000 0.261 542 Q C -1.895 174.229 176.000 0.207 0.000 0.985 542 Q CA -0.607 55.266 55.803 0.118 0.000 0.873 542 Q CB 2.424 31.197 28.738 0.058 0.000 1.306 542 Q HN 0.483 nan 8.270 nan 0.000 0.447 543 F N 3.236 123.263 119.950 0.128 0.000 2.402 543 F HA 0.519 5.046 4.527 0.000 0.000 0.355 543 F C -1.390 174.513 175.800 0.172 0.000 1.123 543 F CA -1.072 57.025 58.000 0.162 0.000 1.021 543 F CB 0.506 39.633 39.000 0.211 0.000 1.160 543 F HN 0.380 nan 8.300 nan 0.000 0.451 544 I N 6.470 126.678 120.570 -0.603 0.000 2.362 544 I HA 0.253 4.423 4.170 -0.000 0.000 0.289 544 I C -0.753 174.914 176.117 -0.750 0.000 0.994 544 I CA -0.540 60.438 61.300 -0.537 0.000 1.158 544 I CB 1.442 39.287 38.000 -0.258 0.000 1.315 544 I HN 0.619 nan 8.210 nan 0.000 0.451 545 H N 5.942 124.597 119.070 -0.693 0.000 2.551 545 H HA 0.540 5.096 4.556 -0.001 0.000 0.321 545 H C -1.248 173.963 175.328 -0.194 0.000 1.028 545 H CA -0.814 54.985 56.048 -0.414 0.000 1.215 545 H CB 1.328 30.988 29.762 -0.170 0.000 1.414 545 H HN 0.311 nan 8.280 nan 0.000 0.480 546 V N 7.515 127.455 119.914 0.045 0.000 2.394 546 V HA 0.191 4.311 4.120 -0.000 0.000 0.282 546 V C -0.022 175.912 176.094 -0.267 0.000 1.031 546 V CA -0.637 61.604 62.300 -0.098 0.000 0.881 546 V CB 1.310 33.121 31.823 -0.020 0.000 0.982 546 V HN 0.616 nan 8.190 nan 0.000 0.451 547 L N 4.466 125.527 121.223 -0.269 0.000 2.296 547 L HA 0.614 4.953 4.340 -0.000 0.000 0.286 547 L C 1.150 177.840 176.870 -0.300 0.000 1.023 547 L CA -0.202 54.469 54.840 -0.281 0.000 0.812 547 L CB 1.420 43.397 42.059 -0.137 0.000 1.223 547 L HN 0.749 nan 8.230 nan 0.000 0.421 548 G N 2.207 110.784 108.800 -0.371 0.000 2.542 548 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.211 548 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.211 548 G C 0.369 175.309 174.900 0.067 0.000 1.702 548 G CA -0.133 44.800 45.100 -0.278 0.000 0.935 548 G HN 0.590 nan 8.290 nan 0.000 0.509 549 N N 1.925 120.797 118.700 0.287 0.000 2.415 549 N HA 0.379 5.119 4.740 -0.000 0.000 0.250 549 N C -0.588 175.075 175.510 0.254 0.000 1.127 549 N CA -0.107 53.167 53.050 0.373 0.000 0.945 549 N CB 0.790 39.455 38.487 0.296 0.000 1.196 549 N HN 0.311 nan 8.380 nan 0.000 0.499 550 A N 4.883 127.827 122.820 0.208 0.000 2.260 550 A HA 0.407 4.727 4.320 -0.000 0.000 0.314 550 A C -0.479 177.135 177.584 0.051 0.000 1.257 550 A CA -0.618 51.453 52.037 0.056 0.000 0.871 550 A CB 0.349 19.446 19.000 0.162 0.000 1.166 550 A HN 0.860 nan 8.150 nan 0.000 0.522 551 H N -0.106 118.934 119.070 -0.050 0.000 2.895 551 H HA 0.699 5.254 4.556 -0.001 0.000 0.373 551 H C -1.899 173.328 175.328 -0.169 0.000 1.174 551 H CA -1.144 54.823 56.048 -0.135 0.000 1.144 551 H CB 1.326 30.938 29.762 -0.251 0.000 1.793 551 H HN 0.261 nan 8.280 nan 0.000 0.551 552 V N 2.931 122.820 119.914 -0.041 0.000 2.378 552 V HA 0.117 4.237 4.120 -0.000 0.000 0.288 552 V C -0.750 175.329 176.094 -0.025 0.000 1.016 552 V CA -0.659 61.638 62.300 -0.006 0.000 0.840 552 V CB 0.493 32.321 31.823 0.009 0.000 0.994 552 V HN 0.567 nan 8.190 nan 0.000 0.431 553 Y N 3.994 124.314 120.300 0.033 0.000 2.497 553 Y HA 0.081 4.631 4.550 -0.000 0.000 0.334 553 Y C 1.854 177.681 175.900 -0.122 0.000 1.199 553 Y CA 0.067 58.087 58.100 -0.134 0.000 1.425 553 Y CB 0.424 38.613 38.460 -0.451 0.000 1.291 553 Y HN 0.580 nan 8.280 nan 0.000 0.562 554 N N 2.001 120.767 118.700 0.110 0.000 2.137 554 N HA -0.220 4.520 4.740 -0.000 0.000 0.190 554 N C 1.206 176.747 175.510 0.051 0.000 1.017 554 N CA 1.564 54.651 53.050 0.061 0.000 0.859 554 N CB -0.306 38.209 38.487 0.047 0.000 1.002 554 N HN 0.713 nan 8.380 nan 0.000 0.428 555 N N -0.059 118.650 118.700 0.014 0.000 2.521 555 N HA -0.104 4.636 4.740 -0.000 0.000 0.188 555 N C 0.538 176.158 175.510 0.184 0.000 1.146 555 N CA 0.633 53.712 53.050 0.047 0.000 0.893 555 N CB -0.628 37.863 38.487 0.006 0.000 0.975 555 N HN 0.523 nan 8.380 nan 0.000 0.451 556 H N -0.559 118.582 119.070 0.119 0.000 2.705 556 H HA 0.344 4.900 4.556 -0.000 0.000 0.269 556 H C 1.625 177.004 175.328 0.083 0.000 0.998 556 H CA -0.432 55.682 56.048 0.111 0.000 1.193 556 H CB 0.711 30.565 29.762 0.153 0.000 1.485 556 H HN 0.058 nan 8.280 nan 0.000 0.521 557 I N 1.228 121.908 120.570 0.183 0.000 2.194 557 I HA -0.307 3.863 4.170 -0.000 0.000 0.246 557 I C 1.669 177.836 176.117 0.083 0.000 1.093 557 I CA 1.353 62.721 61.300 0.113 0.000 1.355 557 I CB -0.063 37.977 38.000 0.068 0.000 1.046 557 I HN 0.313 nan 8.210 nan 0.000 0.413 558 D N 0.289 120.732 120.400 0.072 0.000 2.123 558 D HA -0.103 4.537 4.640 -0.000 0.000 0.200 558 D C 2.390 178.717 176.300 0.046 0.000 0.976 558 D CA 1.216 55.241 54.000 0.042 0.000 0.831 558 D CB -0.097 40.727 40.800 0.040 0.000 0.974 558 D HN 0.196 nan 8.370 nan 0.000 0.469 559 S N 0.410 116.151 115.700 0.069 0.000 2.402 559 S HA -0.020 4.450 4.470 -0.000 0.000 0.229 559 S C 2.172 176.806 174.600 0.056 0.000 1.021 559 S CA 0.407 58.639 58.200 0.055 0.000 0.974 559 S CB -0.031 63.199 63.200 0.049 0.000 0.800 559 S HN 0.229 nan 8.310 nan 0.000 0.484 560 L N 0.909 122.180 121.223 0.080 0.000 2.179 560 L HA 0.002 4.342 4.340 -0.000 0.000 0.208 560 L C 2.325 179.266 176.870 0.119 0.000 1.096 560 L CA 0.938 55.831 54.840 0.088 0.000 0.779 560 L CB -0.324 41.791 42.059 0.093 0.000 0.922 560 L HN 0.204 nan 8.230 nan 0.000 0.443 561 K N 0.273 120.735 120.400 0.102 0.000 2.097 561 K HA -0.132 4.187 4.320 -0.000 0.000 0.206 561 K C 2.039 178.652 176.600 0.021 0.000 1.049 561 K CA 1.250 57.568 56.287 0.051 0.000 0.933 561 K CB -0.086 32.318 32.500 -0.161 0.000 0.717 561 K HN 0.276 nan 8.250 nan 0.000 0.442 562 I N 0.779 121.358 120.570 0.014 0.000 2.233 562 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 562 I C 2.770 178.890 176.117 0.005 0.000 1.093 562 I CA 1.112 62.414 61.300 0.004 0.000 1.380 562 I CB -0.198 37.805 38.000 0.005 0.000 1.067 562 I HN 0.256 nan 8.210 nan 0.000 0.413 563 Q N 0.853 120.663 119.800 0.017 0.000 2.124 563 Q HA -0.227 4.113 4.340 -0.000 0.000 0.202 563 Q C 2.195 178.192 176.000 -0.005 0.000 0.977 563 Q CA 1.571 57.369 55.803 -0.010 0.000 0.850 563 Q CB 0.042 28.797 28.738 0.029 0.000 0.901 563 Q HN 0.340 nan 8.270 nan 0.000 0.429 564 L N 1.219 122.482 121.223 0.066 0.000 2.362 564 L HA -0.117 4.223 4.340 -0.000 0.000 0.219 564 L C 1.360 178.343 176.870 0.187 0.000 1.134 564 L CA 1.173 56.076 54.840 0.105 0.000 0.807 564 L CB -0.229 41.872 42.059 0.070 0.000 0.927 564 L HN 0.231 nan 8.230 nan 0.000 0.447 565 N N -0.414 118.358 118.700 0.121 0.000 2.322 565 N HA 0.082 4.821 4.740 -0.000 0.000 0.194 565 N C 0.128 175.635 175.510 -0.005 0.000 1.126 565 N CA 0.128 53.244 53.050 0.110 0.000 0.845 565 N CB 0.376 38.911 38.487 0.079 0.000 0.976 565 N HN 0.311 nan 8.380 nan 0.000 0.475 566 R N 0.411 120.841 120.500 -0.117 0.000 2.428 566 R HA 0.467 4.807 4.340 -0.000 0.000 0.294 566 R C 0.012 176.146 176.300 -0.275 0.000 1.000 566 R CA -0.471 55.418 56.100 -0.352 0.000 0.960 566 R CB 1.744 31.587 30.300 -0.761 0.000 1.076 566 R HN -0.045 nan 8.270 nan 0.000 0.475 567 I N 4.367 124.809 120.570 -0.213 0.000 2.342 567 I HA 0.239 4.409 4.170 -0.000 0.000 0.291 567 I C -1.969 173.960 176.117 -0.313 0.000 1.010 567 I CA -2.374 58.828 61.300 -0.163 0.000 1.308 567 I CB 1.407 39.353 38.000 -0.090 0.000 1.400 567 I HN 0.250 nan 8.210 nan 0.000 0.488 568 P HA 0.042 nan 4.420 nan 0.000 0.268 568 P C -1.273 175.690 177.300 -0.561 0.000 1.208 568 P CA 0.224 62.941 63.100 -0.638 0.000 0.777 568 P CB 0.328 31.286 31.700 -1.236 0.000 0.875 569 Y N 1.073 121.239 120.300 -0.224 0.000 2.496 569 Y HA 0.390 4.939 4.550 -0.000 0.000 0.331 569 Y C -1.670 174.242 175.900 0.019 0.000 1.140 569 Y CA -2.530 55.520 58.100 -0.084 0.000 1.166 569 Y CB 0.114 38.525 38.460 -0.081 0.000 1.249 569 Y HN 0.303 nan 8.280 nan 0.000 0.479 570 P HA -0.023 nan 4.420 nan 0.000 0.266 570 P C -0.664 176.796 177.300 0.266 0.000 1.195 570 P CA 0.219 63.441 63.100 0.202 0.000 0.768 570 P CB 0.391 32.188 31.700 0.163 0.000 0.838 571 F N 3.544 123.632 119.950 0.229 0.000 2.490 571 F HA 0.181 4.707 4.527 -0.001 0.000 0.336 571 F C -0.840 175.115 175.800 0.258 0.000 1.178 571 F CA -1.441 56.699 58.000 0.234 0.000 1.301 571 F CB -0.987 38.099 39.000 0.143 0.000 1.175 571 F HN 0.317 nan 8.300 nan 0.000 0.593 572 P HA 0.279 nan 4.420 nan 0.000 0.293 572 P C -0.917 176.575 177.300 0.320 0.000 1.304 572 P CA -0.317 63.000 63.100 0.362 0.000 0.767 572 P CB 1.060 32.961 31.700 0.335 0.000 1.247 573 T N -2.714 111.961 114.554 0.201 0.000 2.907 573 T HA 0.584 4.933 4.350 -0.000 0.000 0.292 573 T C -0.771 173.912 174.700 -0.028 0.000 1.043 573 T CA -0.821 61.371 62.100 0.153 0.000 1.003 573 T CB 1.142 70.085 68.868 0.124 0.000 1.084 573 T HN 0.301 nan 8.240 nan 0.000 0.483 574 L N 1.597 122.732 121.223 -0.146 0.000 2.313 574 L HA 0.732 5.072 4.340 -0.000 0.000 0.283 574 L C -0.944 175.784 176.870 -0.236 0.000 1.013 574 L CA -0.446 54.146 54.840 -0.413 0.000 0.816 574 L CB 1.086 42.606 42.059 -0.899 0.000 1.236 574 L HN 0.570 nan 8.230 nan 0.000 0.419 575 K N 6.240 126.538 120.400 -0.169 0.000 2.292 575 K HA 0.574 4.894 4.320 -0.000 0.000 0.257 575 K C -1.210 175.322 176.600 -0.114 0.000 0.940 575 K CA -0.393 55.839 56.287 -0.092 0.000 0.811 575 K CB 2.134 34.606 32.500 -0.047 0.000 1.120 575 K HN 0.639 nan 8.250 nan 0.000 0.428 576 L N 2.014 123.180 121.223 -0.096 0.000 2.334 576 L HA 0.341 4.681 4.340 -0.000 0.000 0.273 576 L C 0.440 177.264 176.870 -0.077 0.000 1.013 576 L CA -1.179 53.577 54.840 -0.141 0.000 0.816 576 L CB 1.538 43.550 42.059 -0.079 0.000 1.278 576 L HN 0.570 nan 8.230 nan 0.000 0.431 577 N N 4.572 123.212 118.700 -0.100 0.000 2.440 577 N HA 0.029 4.769 4.740 -0.000 0.000 0.265 577 N C -1.601 173.870 175.510 -0.065 0.000 1.239 577 N CA -1.341 51.662 53.050 -0.079 0.000 0.909 577 N CB 0.958 39.385 38.487 -0.101 0.000 1.066 577 N HN 0.342 nan 8.380 nan 0.000 0.474 578 P HA -0.068 nan 4.420 nan 0.000 0.226 578 P C -0.035 177.224 177.300 -0.068 0.000 1.153 578 P CA 0.856 63.931 63.100 -0.041 0.000 0.777 578 P CB 0.446 32.130 31.700 -0.028 0.000 0.794 579 D N -0.127 120.218 120.400 -0.091 0.000 2.317 579 D HA 0.001 4.641 4.640 -0.000 0.000 0.211 579 D C 0.932 177.133 176.300 -0.166 0.000 0.966 579 D CA 0.489 54.425 54.000 -0.107 0.000 0.876 579 D CB -0.022 40.722 40.800 -0.094 0.000 0.927 579 D HN 0.188 nan 8.370 nan 0.000 0.519 580 I N 1.911 122.326 120.570 -0.259 0.000 2.421 580 I HA -0.007 4.163 4.170 -0.000 0.000 0.291 580 I C 1.222 177.142 176.117 -0.329 0.000 1.089 580 I CA 0.201 61.229 61.300 -0.454 0.000 1.354 580 I CB 0.695 38.075 38.000 -1.034 0.000 1.413 580 I HN -0.279 nan 8.210 nan 0.000 0.513 581 K N 4.261 124.521 120.400 -0.234 0.000 2.358 581 K HA 0.245 4.565 4.320 -0.000 0.000 0.200 581 K C -0.079 176.464 176.600 -0.096 0.000 1.030 581 K CA 0.052 56.261 56.287 -0.129 0.000 1.097 581 K CB 0.439 32.884 32.500 -0.091 0.000 0.862 581 K HN 0.494 nan 8.250 nan 0.000 0.534 582 N N 0.853 119.476 118.700 -0.129 0.000 2.258 582 N HA 0.118 4.858 4.740 -0.000 0.000 0.299 582 N C 0.715 176.240 175.510 0.025 0.000 1.047 582 N CA -0.474 52.550 53.050 -0.044 0.000 0.814 582 N CB 2.134 40.597 38.487 -0.040 0.000 1.413 582 N HN -0.204 nan 8.380 nan 0.000 0.478 583 I N 2.125 122.773 120.570 0.130 0.000 2.300 583 I HA -0.247 3.922 4.170 -0.000 0.000 0.252 583 I C 1.463 177.772 176.117 0.321 0.000 1.119 583 I CA 1.884 63.353 61.300 0.282 0.000 1.384 583 I CB -0.033 38.075 38.000 0.180 0.000 1.062 583 I HN 0.588 nan 8.210 nan 0.000 0.426 584 E N -0.344 119.965 120.200 0.181 0.000 2.481 584 E HA -0.096 4.254 4.350 -0.000 0.000 0.195 584 E C 0.922 177.599 176.600 0.128 0.000 1.047 584 E CA 0.522 57.023 56.400 0.170 0.000 0.867 584 E CB -0.023 29.746 29.700 0.115 0.000 0.858 584 E HN 0.524 nan 8.360 nan 0.000 0.513 585 D N -0.103 120.314 120.400 0.028 0.000 2.339 585 D HA 0.009 4.649 4.640 -0.000 0.000 0.217 585 D C -0.090 176.149 176.300 -0.103 0.000 1.050 585 D CA 0.227 54.185 54.000 -0.071 0.000 0.856 585 D CB 0.046 40.741 40.800 -0.175 0.000 0.922 585 D HN 0.046 nan 8.370 nan 0.000 0.518 586 F N 1.495 121.490 119.950 0.075 0.000 2.450 586 F HA 0.221 4.748 4.527 -0.000 0.000 0.339 586 F C 1.574 177.468 175.800 0.156 0.000 1.146 586 F CA -0.070 57.985 58.000 0.091 0.000 1.267 586 F CB 0.806 39.913 39.000 0.178 0.000 1.178 586 F HN -0.266 nan 8.300 nan 0.000 0.585 587 T N -0.416 114.359 114.554 0.368 0.000 2.883 587 T HA 0.330 4.680 4.350 -0.000 0.000 0.296 587 T C 0.480 175.410 174.700 0.383 0.000 1.117 587 T CA -0.744 61.524 62.100 0.281 0.000 1.006 587 T CB 1.270 70.228 68.868 0.149 0.000 1.191 587 T HN 0.437 nan 8.240 nan 0.000 0.508 588 I N 1.820 122.547 120.570 0.261 0.000 2.315 588 I HA -0.140 4.030 4.170 -0.000 0.000 0.251 588 I C 2.397 178.685 176.117 0.285 0.000 1.125 588 I CA 2.424 63.869 61.300 0.241 0.000 1.392 588 I CB -0.457 37.591 38.000 0.081 0.000 1.065 588 I HN 0.873 nan 8.210 nan 0.000 0.424 589 S N -1.053 114.760 115.700 0.189 0.000 2.561 589 S HA -0.053 4.417 4.470 -0.000 0.000 0.225 589 S C 1.364 176.028 174.600 0.107 0.000 0.977 589 S CA 0.669 58.946 58.200 0.128 0.000 0.926 589 S CB -0.572 62.672 63.200 0.072 0.000 0.769 589 S HN 0.471 nan 8.310 nan 0.000 0.533 590 D N 0.624 121.096 120.400 0.119 0.000 2.340 590 D HA 0.221 4.861 4.640 -0.000 0.000 0.220 590 D C -0.767 175.361 176.300 -0.288 0.000 1.039 590 D CA 0.283 54.233 54.000 -0.083 0.000 0.866 590 D CB -0.048 40.683 40.800 -0.116 0.000 0.913 590 D HN 0.430 nan 8.370 nan 0.000 0.523 591 F N 0.086 120.047 119.950 0.017 0.000 2.507 591 F HA 0.394 4.921 4.527 -0.001 0.000 0.325 591 F C 0.443 176.194 175.800 -0.081 0.000 1.116 591 F CA -0.661 57.305 58.000 -0.058 0.000 0.930 591 F CB 2.114 41.050 39.000 -0.106 0.000 1.146 591 F HN -0.468 nan 8.300 nan 0.000 0.447 592 T N 4.533 119.110 114.554 0.039 0.000 2.921 592 T HA 0.513 4.863 4.350 -0.000 0.000 0.297 592 T C -0.885 173.762 174.700 -0.090 0.000 1.013 592 T CA -0.477 61.615 62.100 -0.012 0.000 0.990 592 T CB 1.447 70.308 68.868 -0.012 0.000 1.023 592 T HN 0.186 nan 8.240 nan 0.000 0.447 593 I N 3.577 124.089 120.570 -0.097 0.000 2.336 593 I HA 0.355 4.525 4.170 -0.000 0.000 0.292 593 I C 0.293 176.390 176.117 -0.034 0.000 0.991 593 I CA -0.554 60.659 61.300 -0.145 0.000 1.227 593 I CB 1.446 39.334 38.000 -0.187 0.000 1.366 593 I HN 0.617 nan 8.210 nan 0.000 0.466 594 Q N 5.442 125.239 119.800 -0.004 0.000 2.309 594 Q HA 0.404 4.743 4.340 -0.000 0.000 0.264 594 Q C -0.145 175.918 176.000 0.105 0.000 1.008 594 Q CA -0.767 55.065 55.803 0.049 0.000 0.853 594 Q CB 1.715 30.474 28.738 0.036 0.000 1.314 594 Q HN 0.448 nan 8.270 nan 0.000 0.448 595 N N 1.127 119.891 118.700 0.107 0.000 2.740 595 N HA -0.228 4.511 4.740 -0.000 0.000 0.248 595 N C -1.322 174.307 175.510 0.199 0.000 1.062 595 N CA 0.730 53.852 53.050 0.120 0.000 0.704 595 N CB -0.964 37.586 38.487 0.106 0.000 0.968 595 N HN 0.570 nan 8.380 nan 0.000 0.547 596 Y N 1.014 121.352 120.300 0.063 0.000 2.531 596 Y HA 0.360 4.910 4.550 -0.000 0.000 0.347 596 Y C -0.127 175.817 175.900 0.073 0.000 1.024 596 Y CA -0.519 57.645 58.100 0.106 0.000 1.306 596 Y CB 0.594 39.114 38.460 0.100 0.000 1.149 596 Y HN -0.031 nan 8.280 nan 0.000 0.527 597 V N 8.279 128.122 119.914 -0.118 0.000 2.459 597 V HA 0.429 4.549 4.120 -0.000 0.000 0.295 597 V C -0.826 174.946 176.094 -0.537 0.000 1.029 597 V CA -0.509 61.513 62.300 -0.463 0.000 0.874 597 V CB 1.202 32.745 31.823 -0.467 0.000 0.985 597 V HN 0.904 nan 8.190 nan 0.000 0.438 598 H N 1.058 119.751 119.070 -0.629 0.000 3.017 598 H HA 0.606 5.162 4.556 -0.000 0.000 0.346 598 H C -0.761 174.494 175.328 -0.122 0.000 1.286 598 H CA -0.917 54.943 56.048 -0.313 0.000 1.120 598 H CB 0.968 30.346 29.762 -0.640 0.000 1.860 598 H HN 0.562 nan 8.280 nan 0.000 0.542 599 H N 0.155 119.355 119.070 0.216 0.000 2.597 599 H HA 0.097 4.653 4.556 -0.000 0.000 0.370 599 H C -0.012 175.427 175.328 0.184 0.000 1.281 599 H CA -0.151 55.999 56.048 0.169 0.000 1.422 599 H CB 1.093 30.922 29.762 0.112 0.000 1.524 599 H HN 0.761 nan 8.280 nan 0.000 0.607 600 E N 1.341 121.693 120.200 0.253 0.000 2.437 600 E HA -0.067 4.283 4.350 -0.000 0.000 0.263 600 E C -0.070 176.627 176.600 0.161 0.000 1.030 600 E CA -0.186 56.325 56.400 0.184 0.000 0.934 600 E CB 0.649 30.427 29.700 0.129 0.000 0.943 600 E HN 0.361 nan 8.360 nan 0.000 0.444 601 K N 3.526 124.008 120.400 0.137 0.000 2.485 601 K HA 0.074 4.394 4.320 -0.000 0.000 0.277 601 K C -0.563 176.097 176.600 0.099 0.000 0.990 601 K CA 0.224 56.582 56.287 0.118 0.000 0.994 601 K CB 0.387 32.981 32.500 0.157 0.000 0.906 601 K HN 0.404 nan 8.250 nan 0.000 0.488 602 I N 2.082 122.702 120.570 0.083 0.000 2.608 602 I HA 0.112 4.282 4.170 -0.000 0.000 0.295 602 I C -0.501 175.650 176.117 0.056 0.000 1.049 602 I CA -0.823 60.514 61.300 0.062 0.000 1.063 602 I CB 2.321 40.347 38.000 0.044 0.000 1.248 602 I HN 0.499 nan 8.210 nan 0.000 0.424 603 S N 5.978 121.707 115.700 0.048 0.000 2.434 603 S HA 0.243 4.712 4.470 -0.000 0.000 0.318 603 S C 1.144 175.759 174.600 0.025 0.000 1.062 603 S CA -0.721 57.504 58.200 0.042 0.000 1.116 603 S CB 0.926 64.153 63.200 0.045 0.000 0.977 603 S HN 0.474 nan 8.310 nan 0.000 0.480 604 M N 1.165 120.753 119.600 -0.019 0.000 2.106 604 M HA -0.060 4.419 4.480 -0.000 0.000 0.259 604 M C 0.906 177.237 176.300 0.052 0.000 1.068 604 M CA 1.164 56.406 55.300 -0.095 0.000 1.100 604 M CB -1.100 31.243 32.600 -0.428 0.000 1.351 604 M HN 0.458 nan 8.290 nan 0.000 0.404 605 D N 0.476 120.939 120.400 0.105 0.000 2.458 605 D HA -0.022 4.618 4.640 -0.000 0.000 0.243 605 D C 1.017 177.385 176.300 0.114 0.000 1.146 605 D CA 0.116 54.220 54.000 0.173 0.000 0.877 605 D CB 1.022 41.892 40.800 0.117 0.000 1.176 605 D HN 0.171 nan 8.370 nan 0.000 0.461 606 M N 3.533 123.204 119.600 0.118 0.000 2.159 606 M HA -0.184 4.296 4.480 -0.000 0.000 0.263 606 M C 1.680 178.012 176.300 0.053 0.000 1.063 606 M CA 1.645 56.991 55.300 0.078 0.000 1.110 606 M CB 0.129 32.771 32.600 0.071 0.000 1.374 606 M HN 0.518 nan 8.290 nan 0.000 0.411 607 A N 0.294 123.142 122.820 0.047 0.000 1.970 607 A HA 0.330 4.650 4.320 -0.000 0.000 0.216 607 A C 1.387 178.989 177.584 0.031 0.000 1.170 607 A CA 0.779 52.835 52.037 0.031 0.000 0.645 607 A CB -0.918 18.095 19.000 0.022 0.000 0.816 607 A HN 0.553 nan 8.150 nan 0.000 0.447 608 A N 0.000 122.843 122.820 0.039 0.000 2.254 608 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 608 A CA 0.000 52.057 52.037 0.034 0.000 0.836 608 A CB 0.000 19.025 19.000 0.042 0.000 0.831 608 A HN 0.000 nan 8.150 nan 0.000 0.486