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 3b2w_1_A DATA FIRST_RESID 238 DATA SEQUENCE WEVPRETLKL VERLGAGQFG EVWMGYYNGH TKVAVKSLKQ GSMSPDAFLA DATA SEQUENCE EANLMKQLQH QRLVRLYAVV TQEPIYIITE YMENGSLVDF LKTPSGIKLT DATA SEQUENCE INKLLDMAAQ IAEGMAFIEE RNYIHRDLRA ANILVSDTLS CKIADFGLAR DATA SEQUENCE LIEDNEYTAX XGAKFPIKWT APEAINYGTF TIKSDVWSFG ILLTEIVTHG DATA SEQUENCE RIPYPGMTNP EVIQNLERGY RMVRPDNCPE ELYQLMRLCW KERPEDRPTF DATA SEQUENCE DYLRSVLEDF FTA 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 238 W HA 0.000 nan 4.660 nan 0.000 0.303 238 W C 0.000 176.491 176.519 -0.046 0.000 1.175 238 W CA 0.000 57.302 57.345 -0.072 0.000 1.226 238 W CB 0.000 29.425 29.460 -0.058 0.000 1.126 239 E N 2.251 122.561 120.200 0.183 0.000 2.383 239 E HA 0.354 6.913 4.350 3.682 0.000 0.264 239 E C -0.091 176.571 176.600 0.103 0.000 1.050 239 E CA 0.376 56.853 56.400 0.128 0.000 0.896 239 E CB 1.462 31.219 29.700 0.094 0.000 0.982 239 E HN -0.007 nan 8.360 nan 0.000 0.424 240 V N 0.519 120.508 119.914 0.124 0.000 2.851 240 V HA 0.502 6.831 4.120 3.682 0.000 0.307 240 V C -2.722 173.463 176.094 0.152 0.000 1.129 240 V CA -2.466 59.932 62.300 0.164 0.000 0.932 240 V CB 1.626 33.594 31.823 0.241 0.000 1.024 240 V HN 0.399 nan 8.190 nan 0.000 0.426 241 P HA 0.281 nan 4.420 nan 0.000 0.268 241 P C 0.608 177.981 177.300 0.123 0.000 1.205 241 P CA -0.186 62.972 63.100 0.096 0.000 0.771 241 P CB 0.595 32.337 31.700 0.069 0.000 0.858 242 R N 2.255 122.810 120.500 0.092 0.000 2.200 242 R HA -0.193 6.356 4.340 3.682 0.000 0.234 242 R C 0.821 177.194 176.300 0.123 0.000 1.127 242 R CA 1.524 57.698 56.100 0.123 0.000 0.989 242 R CB -0.009 30.320 30.300 0.050 0.000 0.869 242 R HN 0.426 nan 8.270 nan 0.000 0.459 243 E N -0.562 119.685 120.200 0.077 0.000 2.268 243 E HA -0.101 6.458 4.350 3.682 0.000 0.195 243 E C 1.649 178.273 176.600 0.040 0.000 0.995 243 E CA 1.642 58.070 56.400 0.047 0.000 0.836 243 E CB -0.128 29.584 29.700 0.020 0.000 0.763 243 E HN 0.474 nan 8.360 nan 0.000 0.491 244 T N -1.603 112.992 114.554 0.067 0.000 3.160 244 T HA 0.104 6.663 4.350 3.682 0.000 0.257 244 T C 0.517 175.271 174.700 0.090 0.000 1.147 244 T CA 0.135 62.241 62.100 0.011 0.000 1.064 244 T CB -0.221 68.654 68.868 0.012 0.000 0.949 244 T HN -0.055 nan 8.240 nan 0.000 0.526 245 L N 0.668 121.977 121.223 0.144 0.000 2.341 245 L HA 0.611 7.160 4.340 3.682 0.000 0.278 245 L C -0.557 176.358 176.870 0.075 0.000 1.005 245 L CA -1.121 53.810 54.840 0.151 0.000 0.818 245 L CB 2.014 44.180 42.059 0.180 0.000 1.259 245 L HN -0.119 nan 8.230 nan 0.000 0.418 246 K N 3.538 123.979 120.400 0.070 0.000 2.521 246 K HA 0.459 6.988 4.320 3.682 0.000 0.248 246 K C -1.052 175.561 176.600 0.023 0.000 0.978 246 K CA -0.576 55.736 56.287 0.041 0.000 0.947 246 K CB 1.479 34.023 32.500 0.072 0.000 1.165 246 K HN 0.208 nan 8.250 nan 0.000 0.445 247 L N 2.410 123.587 121.223 -0.077 0.000 2.467 247 L HA 0.094 6.643 4.340 3.682 0.000 0.270 247 L C 0.960 177.858 176.870 0.046 0.000 1.205 247 L CA 0.515 55.291 54.840 -0.107 0.000 0.828 247 L CB 0.949 42.709 42.059 -0.498 0.000 1.101 247 L HN 0.540 nan 8.230 nan 0.000 0.479 248 V N -0.030 120.030 119.914 0.244 0.000 3.161 248 V HA 0.238 6.567 4.120 3.682 0.000 0.228 248 V C -0.064 176.260 176.094 0.385 0.000 1.415 248 V CA -0.062 62.394 62.300 0.259 0.000 1.285 248 V CB 0.782 32.699 31.823 0.156 0.000 1.100 248 V HN 0.812 nan 8.190 nan 0.000 0.478 249 E N 0.810 121.243 120.200 0.389 0.000 2.287 249 E HA 0.397 6.956 4.350 3.682 0.000 0.274 249 E C -0.568 175.735 176.600 -0.495 0.000 0.896 249 E CA -0.645 55.761 56.400 0.009 0.000 0.788 249 E CB 1.918 31.601 29.700 -0.028 0.000 1.244 249 E HN 0.260 nan 8.360 nan 0.000 0.408 250 R N 4.172 123.821 120.500 -1.419 0.000 2.537 250 R HA 0.164 6.713 4.340 3.682 0.000 0.280 250 R C 0.321 176.202 176.300 -0.699 0.000 1.058 250 R CA 0.310 55.353 56.100 -1.762 0.000 1.057 250 R CB 0.499 29.849 30.300 -1.582 0.000 0.973 250 R HN 0.689 nan 8.270 nan 0.000 0.438 251 L N 2.200 123.135 121.223 -0.481 0.000 2.526 251 L HA 0.404 6.953 4.340 3.682 0.000 0.210 251 L C 1.028 177.797 176.870 -0.168 0.000 1.048 251 L CA 0.270 54.983 54.840 -0.213 0.000 0.852 251 L CB 0.534 42.544 42.059 -0.081 0.000 1.128 251 L HN 0.757 nan 8.230 nan 0.000 0.482 252 G N -0.361 108.342 108.800 -0.163 0.000 2.659 252 G HA2 0.732 6.901 3.960 3.682 0.000 0.296 252 G HA3 0.732 6.901 3.960 3.682 0.000 0.296 252 G C -1.772 173.088 174.900 -0.066 0.000 1.369 252 G CA 0.058 45.105 45.100 -0.088 0.000 0.937 252 G HN 0.108 nan 8.290 nan 0.000 0.485 253 A N -0.627 122.171 122.820 -0.037 0.000 2.485 253 A HA 1.085 7.614 4.320 3.682 0.000 0.292 253 A C 0.149 177.733 177.584 -0.001 0.000 1.147 253 A CA -0.170 51.865 52.037 -0.003 0.000 0.750 253 A CB 1.961 20.953 19.000 -0.014 0.000 1.331 253 A HN 2.434 nan 8.150 nan 0.000 0.419 254 G N -3.065 105.734 108.800 -0.002 0.000 2.316 254 G HA2 0.559 6.728 3.960 3.682 0.000 0.296 254 G HA3 0.559 6.728 3.960 3.682 0.000 0.296 254 G C 0.428 175.267 174.900 -0.102 0.000 1.399 254 G CA 0.805 45.877 45.100 -0.046 0.000 0.833 254 G HN 1.626 nan 8.290 nan 0.000 0.565 255 Q N -0.854 118.798 119.800 -0.247 0.000 2.165 255 Q HA -0.164 6.385 4.340 3.682 0.000 0.215 255 Q C 1.976 177.708 176.000 -0.445 0.000 1.010 255 Q CA 2.993 58.511 55.803 -0.474 0.000 0.896 255 Q CB -0.795 27.410 28.738 -0.888 0.000 0.956 255 Q HN 0.957 nan 8.270 nan 0.000 0.413 256 F N -0.900 119.080 119.950 0.051 0.000 2.664 256 F HA 0.538 7.273 4.527 3.680 0.000 0.303 256 F C 1.370 177.194 175.800 0.040 0.000 1.092 256 F CA 0.157 58.189 58.000 0.054 0.000 1.305 256 F CB 0.725 39.788 39.000 0.105 0.000 1.054 256 F HN 0.625 nan 8.300 nan 0.000 0.565 257 G N -0.230 108.666 108.800 0.160 0.000 2.339 257 G HA2 0.186 6.355 3.960 3.682 0.000 0.275 257 G HA3 0.186 6.355 3.960 3.682 0.000 0.275 257 G C -1.420 173.568 174.900 0.146 0.000 1.323 257 G CA -1.031 44.151 45.100 0.137 0.000 0.927 257 G HN 0.025 nan 8.290 nan 0.000 0.486 258 E N -1.619 118.694 120.200 0.189 0.000 2.369 258 E HA 0.629 7.188 4.350 3.682 0.000 0.270 258 E C -1.247 175.499 176.600 0.243 0.000 0.909 258 E CA -0.951 55.572 56.400 0.205 0.000 0.775 258 E CB 3.123 33.010 29.700 0.312 0.000 1.270 258 E HN 0.357 nan 8.360 nan 0.000 0.445 259 V N 1.824 121.826 119.914 0.147 0.000 2.409 259 V HA 0.366 6.695 4.120 3.682 0.000 0.291 259 V C -1.309 174.831 176.094 0.076 0.000 1.020 259 V CA -0.644 61.737 62.300 0.136 0.000 0.848 259 V CB 0.570 32.433 31.823 0.066 0.000 0.990 259 V HN 0.573 nan 8.190 nan 0.000 0.430 260 W N 4.497 125.779 121.300 -0.031 0.000 2.761 260 W HA 0.664 7.533 4.660 3.681 0.000 0.340 260 W C -0.023 176.461 176.519 -0.058 0.000 1.072 260 W CA -0.779 56.537 57.345 -0.049 0.000 1.215 260 W CB 1.852 31.257 29.460 -0.091 0.000 1.420 260 W HN 0.291 nan 8.180 nan 0.000 0.519 261 M N 3.095 122.792 119.600 0.162 0.000 2.188 261 M HA 0.653 7.342 4.480 3.682 0.000 0.357 261 M C -0.218 176.038 176.300 -0.073 0.000 1.204 261 M CA 0.349 55.635 55.300 -0.023 0.000 1.095 261 M CB 0.279 32.780 32.600 -0.165 0.000 1.604 261 M HN 0.657 nan 8.290 nan 0.000 0.464 262 G N 3.829 112.496 108.800 -0.222 0.000 2.706 262 G HA2 0.611 6.780 3.960 3.682 0.000 0.307 262 G HA3 0.611 6.780 3.960 3.682 0.000 0.307 262 G C -2.371 172.266 174.900 -0.439 0.000 1.307 262 G CA -0.414 44.554 45.100 -0.220 0.000 0.790 262 G HN 0.593 nan 8.290 nan 0.000 0.503 263 Y N -0.895 119.405 120.300 0.000 0.000 2.446 263 Y HA 0.573 7.333 4.550 3.683 0.000 0.345 263 Y C -1.027 174.922 175.900 0.082 0.000 0.984 263 Y CA -0.694 57.418 58.100 0.020 0.000 1.058 263 Y CB 2.465 40.916 38.460 -0.015 0.000 1.220 263 Y HN 0.584 nan 8.280 nan 0.000 0.455 264 Y N 3.397 123.787 120.300 0.151 0.000 2.331 264 Y HA 0.310 7.070 4.550 3.683 0.000 0.338 264 Y C 0.307 176.273 175.900 0.110 0.000 0.976 264 Y CA -1.265 56.908 58.100 0.122 0.000 1.137 264 Y CB 0.615 39.158 38.460 0.139 0.000 1.172 264 Y HN 0.857 nan 8.280 nan 0.000 0.478 265 N N 4.579 122.948 118.700 -0.552 0.000 2.727 265 N HA -0.287 6.662 4.740 3.682 0.000 0.249 265 N C 1.059 176.373 175.510 -0.326 0.000 1.048 265 N CA 0.505 53.261 53.050 -0.489 0.000 0.714 265 N CB -0.870 37.240 38.487 -0.628 0.000 0.959 265 N HN 1.241 nan 8.380 nan 0.000 0.544 266 G N -0.146 108.520 108.800 -0.223 0.000 2.826 266 G HA2 -0.430 5.739 3.960 3.682 0.000 0.235 266 G HA3 -0.430 5.739 3.960 3.682 0.000 0.235 266 G C 0.637 175.377 174.900 -0.266 0.000 1.159 266 G CA 1.109 46.029 45.100 -0.298 0.000 0.756 266 G HN 0.640 nan 8.290 nan 0.000 0.525 267 H N 0.647 119.715 119.070 -0.004 0.000 2.520 267 H HA 0.192 6.957 4.556 3.681 0.000 0.279 267 H C 0.980 176.431 175.328 0.204 0.000 0.990 267 H CA 1.272 57.344 56.048 0.041 0.000 1.288 267 H CB -0.072 29.708 29.762 0.030 0.000 1.446 267 H HN 0.375 nan 8.280 nan 0.000 0.538 268 T N 2.598 117.372 114.554 0.365 0.000 2.727 268 T HA 0.137 6.696 4.350 3.682 0.000 0.298 268 T C 0.468 175.297 174.700 0.215 0.000 0.942 268 T CA -0.418 61.859 62.100 0.294 0.000 0.997 268 T CB 1.380 70.416 68.868 0.280 0.000 0.917 268 T HN 0.088 nan 8.240 nan 0.000 0.487 269 K N 3.453 123.898 120.400 0.075 0.000 2.379 269 K HA 0.380 6.909 4.320 3.682 0.000 0.284 269 K C 0.003 176.468 176.600 -0.225 0.000 1.044 269 K CA -0.339 55.759 56.287 -0.314 0.000 0.974 269 K CB 0.243 32.599 32.500 -0.239 0.000 0.962 269 K HN 0.516 nan 8.250 nan 0.000 0.474 270 V N -0.191 119.554 119.914 -0.281 0.000 3.160 270 V HA 0.881 7.211 4.120 3.682 0.000 0.310 270 V C -1.140 174.926 176.094 -0.046 0.000 1.181 270 V CA -1.185 61.026 62.300 -0.148 0.000 1.047 270 V CB 1.791 33.528 31.823 -0.145 0.000 1.068 270 V HN 0.732 nan 8.190 nan 0.000 0.441 271 A N 1.274 124.114 122.820 0.032 0.000 2.331 271 A HA 0.888 7.417 4.320 3.682 0.000 0.320 271 A C -0.817 176.799 177.584 0.053 0.000 1.138 271 A CA -0.650 51.443 52.037 0.092 0.000 0.790 271 A CB 1.508 20.573 19.000 0.109 0.000 1.206 271 A HN 1.451 nan 8.150 nan 0.000 0.470 272 V N 2.218 122.169 119.914 0.062 0.000 2.487 272 V HA 0.477 6.806 4.120 3.682 0.000 0.298 272 V C -0.092 176.051 176.094 0.081 0.000 1.028 272 V CA -0.709 61.607 62.300 0.027 0.000 0.860 272 V CB 1.663 33.413 31.823 -0.123 0.000 0.991 272 V HN 0.915 nan 8.190 nan 0.000 0.427 273 K N 3.126 123.610 120.400 0.140 0.000 2.265 273 K HA 0.611 7.140 4.320 3.682 0.000 0.267 273 K C -0.094 176.725 176.600 0.365 0.000 0.994 273 K CA -0.199 56.236 56.287 0.246 0.000 0.860 273 K CB 1.268 33.925 32.500 0.261 0.000 1.099 273 K HN 0.880 nan 8.250 nan 0.000 0.448 274 S N 4.140 120.012 115.700 0.287 0.000 2.451 274 S HA 0.377 7.056 4.470 3.682 0.000 0.301 274 S C -0.558 174.048 174.600 0.010 0.000 1.116 274 S CA -1.076 57.295 58.200 0.285 0.000 1.093 274 S CB 1.193 64.567 63.200 0.290 0.000 1.017 274 S HN 0.569 nan 8.310 nan 0.000 0.482 275 L N 2.705 123.679 121.223 -0.416 0.000 2.360 275 L HA 0.413 6.962 4.340 3.682 0.000 0.276 275 L C 0.298 177.016 176.870 -0.254 0.000 1.121 275 L CA 0.003 54.411 54.840 -0.720 0.000 0.845 275 L CB 0.496 41.709 42.059 -1.411 0.000 1.143 275 L HN 0.862 nan 8.230 nan 0.000 0.452 276 K N 4.416 124.753 120.400 -0.105 0.000 2.338 276 K HA 0.294 6.823 4.320 3.682 0.000 0.290 276 K C -0.136 176.448 176.600 -0.028 0.000 1.069 276 K CA 0.050 56.327 56.287 -0.018 0.000 0.941 276 K CB 0.434 32.960 32.500 0.043 0.000 1.023 276 K HN 0.833 nan 8.250 nan 0.000 0.477 277 Q N 2.986 122.762 119.800 -0.039 0.000 2.436 277 Q HA 0.121 6.670 4.340 3.682 0.000 0.326 277 Q C 1.130 177.129 176.000 -0.002 0.000 1.079 277 Q CA 0.930 56.712 55.803 -0.034 0.000 1.049 277 Q CB -0.365 28.355 28.738 -0.029 0.000 1.047 277 Q HN 1.087 nan 8.270 nan 0.000 0.386 278 G N 0.632 109.435 108.800 0.004 0.000 2.420 278 G HA2 -0.306 5.863 3.960 3.682 0.000 0.221 278 G HA3 -0.306 5.863 3.960 3.682 0.000 0.221 278 G C 1.860 176.802 174.900 0.070 0.000 1.117 278 G CA 1.305 46.422 45.100 0.028 0.000 0.657 278 G HN 2.242 nan 8.290 nan 0.000 0.512 279 S N 0.760 116.525 115.700 0.108 0.000 2.389 279 S HA -0.007 6.672 4.470 3.682 0.000 0.231 279 S C 1.197 175.960 174.600 0.272 0.000 1.052 279 S CA 2.460 60.815 58.200 0.258 0.000 1.053 279 S CB -0.372 63.056 63.200 0.381 0.000 0.886 279 S HN 2.089 nan 8.310 nan 0.000 0.456 280 M N -0.551 119.108 119.600 0.098 0.000 2.643 280 M HA 0.513 7.202 4.480 3.682 0.000 0.276 280 M C -0.421 175.869 176.300 -0.018 0.000 1.200 280 M CA -0.529 54.761 55.300 -0.018 0.000 0.863 280 M CB 1.504 33.961 32.600 -0.238 0.000 1.711 280 M HN 0.072 nan 8.290 nan 0.000 0.492 281 S N 1.441 117.131 115.700 -0.017 0.000 2.573 281 S HA 0.157 6.836 4.470 3.682 0.000 0.297 281 S C -1.947 172.667 174.600 0.022 0.000 1.280 281 S CA -0.099 58.099 58.200 -0.002 0.000 1.061 281 S CB 0.169 63.366 63.200 -0.004 0.000 0.812 281 S HN 0.658 nan 8.310 nan 0.000 0.500 282 P HA 0.096 nan 4.420 nan 0.000 0.223 282 P C 1.235 178.590 177.300 0.092 0.000 1.151 282 P CA 1.607 64.734 63.100 0.045 0.000 0.787 282 P CB -0.291 31.412 31.700 0.005 0.000 0.788 283 D N -0.119 120.308 120.400 0.045 0.000 2.091 283 D HA -0.028 6.821 4.640 3.682 0.000 0.199 283 D C 2.060 178.370 176.300 0.017 0.000 0.980 283 D CA 1.189 55.205 54.000 0.025 0.000 0.831 283 D CB -1.267 39.536 40.800 0.006 0.000 0.987 283 D HN 0.127 nan 8.370 nan 0.000 0.460 284 A N -0.904 121.922 122.820 0.010 0.000 2.019 284 A HA 0.156 6.685 4.320 3.682 0.000 0.219 284 A C 2.001 179.578 177.584 -0.012 0.000 1.164 284 A CA 1.546 53.569 52.037 -0.023 0.000 0.644 284 A CB -0.693 18.278 19.000 -0.048 0.000 0.805 284 A HN 0.511 nan 8.150 nan 0.000 0.449 285 F N 0.494 120.381 119.950 -0.104 0.000 2.084 285 F HA -0.060 6.677 4.527 3.684 0.000 0.296 285 F C 1.799 177.548 175.800 -0.085 0.000 1.111 285 F CA 1.532 59.474 58.000 -0.096 0.000 1.224 285 F CB -0.282 38.682 39.000 -0.060 0.000 0.991 285 F HN 0.121 nan 8.300 nan 0.000 0.471 286 L N -0.102 121.117 121.223 -0.006 0.000 2.450 286 L HA -0.141 6.408 4.340 3.682 0.000 0.224 286 L C 2.589 179.348 176.870 -0.185 0.000 1.149 286 L CA 0.631 55.401 54.840 -0.117 0.000 0.816 286 L CB -1.123 40.927 42.059 -0.014 0.000 0.932 286 L HN 0.262 nan 8.230 nan 0.000 0.449 287 A N 0.315 123.037 122.820 -0.163 0.000 1.883 287 A HA -0.276 6.253 4.320 3.682 0.000 0.217 287 A C 2.299 179.742 177.584 -0.234 0.000 1.186 287 A CA 1.940 53.880 52.037 -0.161 0.000 0.624 287 A CB -0.474 18.453 19.000 -0.122 0.000 0.822 287 A HN 0.488 nan 8.150 nan 0.000 0.444 288 E N -0.160 119.856 120.200 -0.307 0.000 2.118 288 E HA -0.178 6.381 4.350 3.682 0.000 0.195 288 E C 2.106 178.480 176.600 -0.376 0.000 0.992 288 E CA 1.161 57.343 56.400 -0.364 0.000 0.804 288 E CB -0.257 29.183 29.700 -0.435 0.000 0.741 288 E HN 0.558 nan 8.360 nan 0.000 0.458 289 A N 1.093 123.689 122.820 -0.374 0.000 1.873 289 A HA -0.233 6.296 4.320 3.682 0.000 0.215 289 A C 2.004 179.368 177.584 -0.367 0.000 1.186 289 A CA 1.732 53.552 52.037 -0.361 0.000 0.616 289 A CB -0.877 17.931 19.000 -0.321 0.000 0.823 289 A HN 0.355 nan 8.150 nan 0.000 0.442 290 N N -0.372 118.147 118.700 -0.301 0.000 2.104 290 N HA -0.172 6.777 4.740 3.682 0.000 0.190 290 N C 1.545 176.902 175.510 -0.256 0.000 1.024 290 N CA 1.646 54.539 53.050 -0.261 0.000 0.853 290 N CB -0.349 38.032 38.487 -0.177 0.000 1.008 290 N HN 0.318 nan 8.380 nan 0.000 0.424 291 L N 0.370 121.427 121.223 -0.275 0.000 2.046 291 L HA -0.031 6.519 4.340 3.682 0.000 0.208 291 L C 2.058 178.721 176.870 -0.345 0.000 1.077 291 L CA 1.579 56.226 54.840 -0.321 0.000 0.747 291 L CB -0.588 41.227 42.059 -0.407 0.000 0.896 291 L HN 0.319 nan 8.230 nan 0.000 0.432 292 M N -0.828 118.555 119.600 -0.362 0.000 2.108 292 M HA -0.275 6.414 4.480 3.682 0.000 0.261 292 M C 2.170 178.313 176.300 -0.261 0.000 1.066 292 M CA 2.007 57.112 55.300 -0.325 0.000 1.107 292 M CB -0.415 31.986 32.600 -0.331 0.000 1.356 292 M HN 0.170 nan 8.290 nan 0.000 0.406 293 K N 0.122 120.327 120.400 -0.324 0.000 2.032 293 K HA -0.196 6.333 4.320 3.682 0.000 0.209 293 K C 1.976 178.518 176.600 -0.096 0.000 1.048 293 K CA 1.493 57.616 56.287 -0.273 0.000 0.927 293 K CB -0.304 31.972 32.500 -0.374 0.000 0.712 293 K HN 0.479 nan 8.250 nan 0.000 0.441 294 Q N 0.070 119.809 119.800 -0.101 0.000 2.224 294 Q HA -0.069 6.480 4.340 3.682 0.000 0.203 294 Q C 0.655 176.677 176.000 0.038 0.000 0.970 294 Q CA 0.640 56.431 55.803 -0.020 0.000 0.865 294 Q CB 0.168 28.886 28.738 -0.034 0.000 0.922 294 Q HN 0.098 nan 8.270 nan 0.000 0.445 295 L N 1.213 122.426 121.223 -0.016 0.000 2.912 295 L HA 0.164 6.713 4.340 3.682 0.000 0.240 295 L C -0.248 176.750 176.870 0.213 0.000 1.262 295 L CA 0.419 55.331 54.840 0.121 0.000 1.058 295 L CB -0.074 41.930 42.059 -0.092 0.000 1.383 295 L HN 0.054 nan 8.230 nan 0.000 0.512 296 Q N 0.325 120.203 119.800 0.131 0.000 2.337 296 Q HA 0.180 6.729 4.340 3.682 0.000 0.270 296 Q C -0.339 175.666 176.000 0.007 0.000 1.002 296 Q CA 0.713 56.555 55.803 0.064 0.000 0.888 296 Q CB 0.787 29.550 28.738 0.042 0.000 1.222 296 Q HN 0.222 nan 8.270 nan 0.000 0.400 297 H N 0.799 119.769 119.070 -0.166 0.000 3.024 297 H HA -0.004 6.771 4.556 3.698 0.000 0.324 297 H C -0.272 174.948 175.328 -0.180 0.000 1.347 297 H CA -0.391 55.457 56.048 -0.333 0.000 1.182 297 H CB 1.398 30.779 29.762 -0.634 0.000 1.889 297 H HN 0.776 nan 8.280 nan 0.000 0.528 298 Q N 0.906 120.459 119.800 -0.412 0.000 2.112 298 Q HA -0.104 6.445 4.340 3.682 0.000 0.206 298 Q C 0.514 176.574 176.000 0.099 0.000 0.987 298 Q CA 1.378 57.103 55.803 -0.130 0.000 0.858 298 Q CB 0.286 28.887 28.738 -0.230 0.000 0.905 298 Q HN 0.336 nan 8.270 nan 0.000 0.420 299 R N -0.178 120.522 120.500 0.332 0.000 2.515 299 R HA 0.251 6.800 4.340 3.682 0.000 0.294 299 R C -0.632 175.721 176.300 0.088 0.000 1.021 299 R CA -0.011 56.172 56.100 0.139 0.000 1.081 299 R CB 0.056 30.407 30.300 0.085 0.000 1.263 299 R HN 0.101 nan 8.270 nan 0.000 0.557 300 L N -0.457 120.825 121.223 0.099 0.000 2.354 300 L HA 0.363 6.912 4.340 3.682 0.000 0.264 300 L C -0.148 176.738 176.870 0.027 0.000 1.008 300 L CA -0.954 53.926 54.840 0.066 0.000 0.819 300 L CB 2.229 44.341 42.059 0.088 0.000 1.339 300 L HN -0.264 nan 8.230 nan 0.000 0.420 301 V N 2.919 122.831 119.914 -0.002 0.000 2.493 301 V HA 0.102 6.431 4.120 3.682 0.000 0.292 301 V C 0.547 176.623 176.094 -0.029 0.000 1.016 301 V CA 0.057 62.344 62.300 -0.021 0.000 1.097 301 V CB 0.292 32.089 31.823 -0.043 0.000 0.947 301 V HN 0.602 nan 8.190 nan 0.000 0.479 302 R N 4.299 124.802 120.500 0.005 0.000 2.312 302 R HA 0.431 6.980 4.340 3.682 0.000 0.311 302 R C -0.462 175.873 176.300 0.057 0.000 1.004 302 R CA -0.950 55.167 56.100 0.029 0.000 0.902 302 R CB 1.059 31.400 30.300 0.069 0.000 1.073 302 R HN 0.618 nan 8.270 nan 0.000 0.457 303 L N 4.514 125.738 121.223 0.002 0.000 2.485 303 L HA -0.012 6.537 4.340 3.682 0.000 0.275 303 L C -0.324 176.702 176.870 0.261 0.000 1.207 303 L CA 0.886 55.724 54.840 -0.005 0.000 0.855 303 L CB 0.602 42.462 42.059 -0.331 0.000 1.114 303 L HN 0.769 nan 8.230 nan 0.000 0.485 304 Y N 3.910 124.298 120.300 0.147 0.000 2.673 304 Y HA 0.680 7.438 4.550 3.680 0.000 0.278 304 Y C 0.510 176.560 175.900 0.249 0.000 1.127 304 Y CA 0.557 58.764 58.100 0.179 0.000 1.261 304 Y CB 0.523 38.999 38.460 0.027 0.000 1.412 304 Y HN 0.797 nan 8.280 nan 0.000 0.496 305 A N -0.455 122.543 122.820 0.297 0.000 2.515 305 A HA 0.628 7.157 4.320 3.682 0.000 0.292 305 A C -1.820 175.882 177.584 0.195 0.000 1.065 305 A CA -0.052 52.133 52.037 0.246 0.000 0.641 305 A CB 0.501 19.544 19.000 0.073 0.000 1.306 305 A HN 0.456 nan 8.150 nan 0.000 0.441 306 V N -2.707 117.318 119.914 0.185 0.000 3.159 306 V HA 0.924 7.253 4.120 3.682 0.000 0.308 306 V C -1.138 175.049 176.094 0.155 0.000 1.190 306 V CA -0.851 61.542 62.300 0.156 0.000 1.037 306 V CB 1.544 33.419 31.823 0.086 0.000 1.060 306 V HN 1.222 nan 8.190 nan 0.000 0.437 307 V N 1.795 121.795 119.914 0.143 0.000 2.443 307 V HA 0.473 6.802 4.120 3.682 0.000 0.293 307 V C 0.849 176.948 176.094 0.009 0.000 1.021 307 V CA 0.449 62.783 62.300 0.057 0.000 0.848 307 V CB 1.711 33.517 31.823 -0.029 0.000 0.998 307 V HN 1.153 nan 8.190 nan 0.000 0.424 308 T N 0.313 114.873 114.554 0.009 0.000 3.287 308 T HA 0.474 7.033 4.350 3.682 0.000 0.253 308 T C 0.245 174.929 174.700 -0.027 0.000 0.975 308 T CA 0.385 62.489 62.100 0.005 0.000 0.912 308 T CB 0.070 68.952 68.868 0.022 0.000 1.071 308 T HN 0.921 nan 8.240 nan 0.000 0.578 309 Q N 0.018 119.773 119.800 -0.074 0.000 2.347 309 Q HA 0.740 7.289 4.340 3.682 0.000 0.271 309 Q C -0.350 175.568 176.000 -0.138 0.000 1.064 309 Q CA -0.562 55.190 55.803 -0.084 0.000 0.800 309 Q CB 0.388 29.081 28.738 -0.074 0.000 1.304 309 Q HN 0.823 nan 8.270 nan 0.000 0.438 310 E N 2.873 123.007 120.200 -0.111 0.000 2.558 310 E HA 0.375 6.934 4.350 3.682 0.000 0.255 310 E C -1.953 174.548 176.600 -0.165 0.000 0.968 310 E CA -0.543 55.778 56.400 -0.131 0.000 0.939 310 E CB -0.538 29.110 29.700 -0.087 0.000 0.921 310 E HN 0.669 nan 8.360 nan 0.000 0.477 311 P HA 0.336 nan 4.420 nan 0.000 0.293 311 P C -0.411 176.645 177.300 -0.408 0.000 1.300 311 P CA -0.746 62.209 63.100 -0.241 0.000 0.792 311 P CB 0.653 32.275 31.700 -0.131 0.000 0.925 312 I N 3.927 124.350 120.570 -0.244 0.000 2.813 312 I HA 0.003 6.382 4.170 3.682 0.000 0.287 312 I C 0.469 176.622 176.117 0.061 0.000 1.196 312 I CA 0.376 61.603 61.300 -0.122 0.000 1.421 312 I CB -0.952 37.078 38.000 0.049 0.000 1.365 312 I HN 0.338 nan 8.210 nan 0.000 0.591 313 Y N 4.977 125.375 120.300 0.163 0.000 2.499 313 Y HA 0.568 7.327 4.550 3.681 0.000 0.347 313 Y C 0.155 176.187 175.900 0.220 0.000 0.987 313 Y CA -1.440 56.777 58.100 0.196 0.000 1.044 313 Y CB 1.638 40.169 38.460 0.119 0.000 1.245 313 Y HN 0.288 nan 8.280 nan 0.000 0.461 314 I N 4.530 125.330 120.570 0.382 0.000 2.418 314 I HA 0.382 6.761 4.170 3.682 0.000 0.287 314 I C -1.159 175.043 176.117 0.141 0.000 1.008 314 I CA -0.652 60.749 61.300 0.168 0.000 1.104 314 I CB 1.240 39.244 38.000 0.007 0.000 1.264 314 I HN 0.334 nan 8.210 nan 0.000 0.438 315 I N 5.742 126.392 120.570 0.133 0.000 2.404 315 I HA 0.492 6.871 4.170 3.682 0.000 0.293 315 I C 0.376 176.576 176.117 0.139 0.000 0.992 315 I CA -0.131 61.246 61.300 0.128 0.000 1.149 315 I CB 2.037 40.135 38.000 0.162 0.000 1.315 315 I HN 0.558 nan 8.210 nan 0.000 0.446 316 T N 0.747 115.346 114.554 0.075 0.000 2.887 316 T HA 0.602 7.161 4.350 3.682 0.000 0.292 316 T C -0.395 174.275 174.700 -0.050 0.000 1.087 316 T CA -1.027 61.112 62.100 0.065 0.000 1.009 316 T CB 1.320 70.204 68.868 0.027 0.000 1.203 316 T HN 0.465 nan 8.240 nan 0.000 0.518 317 E N 0.365 120.518 120.200 -0.078 0.000 2.354 317 E HA 0.190 6.749 4.350 3.682 0.000 0.269 317 E C -1.120 175.466 176.600 -0.023 0.000 1.036 317 E CA -0.481 55.835 56.400 -0.141 0.000 0.876 317 E CB 0.518 30.152 29.700 -0.110 0.000 1.009 317 E HN 0.584 nan 8.360 nan 0.000 0.416 318 Y N 3.628 123.842 120.300 -0.143 0.000 2.496 318 Y HA 0.005 6.765 4.550 3.684 0.000 0.334 318 Y C -0.299 175.553 175.900 -0.080 0.000 1.080 318 Y CA -0.107 57.928 58.100 -0.109 0.000 1.355 318 Y CB 0.358 38.737 38.460 -0.136 0.000 1.193 318 Y HN 0.345 nan 8.280 nan 0.000 0.523 319 M N 6.740 126.013 119.600 -0.545 0.000 2.077 319 M HA 0.108 6.797 4.480 3.682 0.000 0.348 319 M C 1.007 176.874 176.300 -0.721 0.000 1.252 319 M CA -0.097 54.937 55.300 -0.444 0.000 1.096 319 M CB 1.188 33.605 32.600 -0.305 0.000 1.568 319 M HN 0.745 nan 8.290 nan 0.000 0.456 320 E N 1.648 121.606 120.200 -0.403 0.000 2.118 320 E HA -0.164 6.395 4.350 3.682 0.000 0.195 320 E C 0.454 176.947 176.600 -0.177 0.000 0.992 320 E CA 1.152 57.425 56.400 -0.210 0.000 0.804 320 E CB 0.149 29.861 29.700 0.020 0.000 0.741 320 E HN 0.612 nan 8.360 nan 0.000 0.458 321 N N 0.515 119.083 118.700 -0.220 0.000 2.313 321 N HA 0.065 7.014 4.740 3.682 0.000 0.207 321 N C 0.859 176.295 175.510 -0.124 0.000 1.141 321 N CA 0.711 53.658 53.050 -0.172 0.000 0.830 321 N CB 0.827 39.069 38.487 -0.408 0.000 1.008 321 N HN 0.171 nan 8.380 nan 0.000 0.481 322 G N 1.138 109.829 108.800 -0.182 0.000 2.574 322 G HA2 -0.324 5.845 3.960 3.682 0.000 0.282 322 G HA3 -0.324 5.845 3.960 3.682 0.000 0.282 322 G C 0.008 174.860 174.900 -0.080 0.000 1.257 322 G CA 0.242 45.267 45.100 -0.125 0.000 0.956 322 G HN 0.494 nan 8.290 nan 0.000 0.560 323 S N -0.280 115.408 115.700 -0.019 0.000 2.565 323 S HA 0.467 7.146 4.470 3.682 0.000 0.274 323 S C 1.509 176.152 174.600 0.071 0.000 1.309 323 S CA 0.313 58.517 58.200 0.007 0.000 1.043 323 S CB 1.652 64.859 63.200 0.010 0.000 0.939 323 S HN 1.841 nan 8.310 nan 0.000 0.504 324 L N 4.539 125.804 121.223 0.069 0.000 1.997 324 L HA -0.099 6.450 4.340 3.682 0.000 0.216 324 L C 2.505 179.470 176.870 0.159 0.000 1.074 324 L CA 2.174 57.096 54.840 0.137 0.000 0.763 324 L CB -1.071 41.042 42.059 0.091 0.000 0.890 324 L HN 0.765 nan 8.230 nan 0.000 0.434 325 V N -0.474 119.503 119.914 0.104 0.000 2.469 325 V HA -0.283 6.046 4.120 3.682 0.000 0.251 325 V C 2.040 178.191 176.094 0.096 0.000 1.064 325 V CA 2.358 64.717 62.300 0.099 0.000 1.066 325 V CB -0.520 31.356 31.823 0.088 0.000 0.667 325 V HN 0.584 nan 8.190 nan 0.000 0.461 326 D N -1.016 119.445 120.400 0.102 0.000 2.183 326 D HA -0.075 6.774 4.640 3.682 0.000 0.205 326 D C 1.760 178.133 176.300 0.121 0.000 0.962 326 D CA 1.022 55.077 54.000 0.092 0.000 0.849 326 D CB -0.235 40.612 40.800 0.078 0.000 0.978 326 D HN 0.532 nan 8.370 nan 0.000 0.488 327 F N 1.723 121.684 119.950 0.018 0.000 2.126 327 F HA -0.100 6.635 4.527 3.680 0.000 0.299 327 F C 1.873 177.700 175.800 0.046 0.000 1.096 327 F CA 1.093 59.107 58.000 0.022 0.000 1.255 327 F CB -0.427 38.579 39.000 0.011 0.000 0.997 327 F HN -0.126 nan 8.300 nan 0.000 0.479 328 L N -0.033 121.123 121.223 -0.111 0.000 2.549 328 L HA -0.165 6.384 4.340 3.682 0.000 0.230 328 L C 1.790 178.605 176.870 -0.092 0.000 1.162 328 L CA 1.122 55.875 54.840 -0.145 0.000 0.834 328 L CB -0.560 41.516 42.059 0.028 0.000 0.947 328 L HN 0.157 nan 8.230 nan 0.000 0.452 329 K N -0.965 119.384 120.400 -0.086 0.000 2.354 329 K HA 0.062 6.591 4.320 3.682 0.000 0.194 329 K C 0.935 177.480 176.600 -0.092 0.000 1.038 329 K CA 0.126 56.378 56.287 -0.058 0.000 1.052 329 K CB 0.357 32.851 32.500 -0.009 0.000 0.861 329 K HN 0.271 nan 8.250 nan 0.000 0.535 330 T N -1.015 113.454 114.554 -0.141 0.000 2.904 330 T HA 0.157 6.716 4.350 3.682 0.000 0.290 330 T C -2.059 172.546 174.700 -0.158 0.000 1.018 330 T CA -1.822 60.210 62.100 -0.113 0.000 1.075 330 T CB 1.327 70.154 68.868 -0.068 0.000 0.986 330 T HN -0.264 nan 8.240 nan 0.000 0.523 331 P HA -0.169 nan 4.420 nan 0.000 0.218 331 P C 1.676 178.915 177.300 -0.101 0.000 1.152 331 P CA 1.407 64.456 63.100 -0.084 0.000 0.857 331 P CB -0.089 31.587 31.700 -0.039 0.000 0.787 332 S N -0.897 114.742 115.700 -0.102 0.000 2.355 332 S HA -0.070 6.609 4.470 3.682 0.000 0.222 332 S C 2.260 176.722 174.600 -0.231 0.000 1.031 332 S CA 1.453 59.609 58.200 -0.073 0.000 0.993 332 S CB -1.563 61.689 63.200 0.087 0.000 0.859 332 S HN 0.277 nan 8.310 nan 0.000 0.453 333 G N 2.092 110.523 108.800 -0.615 0.000 2.432 333 G HA2 -0.125 6.044 3.960 3.682 0.000 0.219 333 G HA3 -0.125 6.044 3.960 3.682 0.000 0.219 333 G C 1.264 176.039 174.900 -0.208 0.000 1.135 333 G CA 0.505 45.159 45.100 -0.742 0.000 0.767 333 G HN 0.354 nan 8.290 nan 0.000 0.550 334 I N 0.753 121.185 120.570 -0.230 0.000 2.315 334 I HA -0.065 6.314 4.170 3.682 0.000 0.248 334 I C 2.407 178.334 176.117 -0.317 0.000 1.117 334 I CA 1.245 62.354 61.300 -0.318 0.000 1.404 334 I CB -0.622 37.234 38.000 -0.240 0.000 1.071 334 I HN 0.210 nan 8.210 nan 0.000 0.419 335 K N 0.354 120.668 120.400 -0.142 0.000 2.486 335 K HA 0.088 6.617 4.320 3.682 0.000 0.194 335 K C 0.593 177.204 176.600 0.019 0.000 1.033 335 K CA -0.060 56.185 56.287 -0.069 0.000 1.004 335 K CB 0.042 32.520 32.500 -0.037 0.000 0.798 335 K HN 0.237 nan 8.250 nan 0.000 0.495 336 L N 2.923 124.200 121.223 0.089 0.000 2.559 336 L HA -0.039 6.510 4.340 3.682 0.000 0.274 336 L C 0.964 177.936 176.870 0.170 0.000 1.205 336 L CA 0.003 54.931 54.840 0.148 0.000 0.907 336 L CB -0.118 42.042 42.059 0.169 0.000 1.153 336 L HN 0.221 nan 8.230 nan 0.000 0.490 337 T N -0.040 114.584 114.554 0.117 0.000 2.899 337 T HA 0.095 6.655 4.350 3.682 0.000 0.295 337 T C 1.159 175.916 174.700 0.095 0.000 1.033 337 T CA -0.703 61.459 62.100 0.103 0.000 1.084 337 T CB 1.251 70.172 68.868 0.087 0.000 0.979 337 T HN 0.500 nan 8.240 nan 0.000 0.532 338 I N 1.693 122.310 120.570 0.078 0.000 2.315 338 I HA -0.183 6.196 4.170 3.682 0.000 0.251 338 I C 2.149 178.320 176.117 0.089 0.000 1.125 338 I CA 1.725 63.057 61.300 0.053 0.000 1.392 338 I CB -0.729 37.291 38.000 0.034 0.000 1.065 338 I HN 0.882 nan 8.210 nan 0.000 0.424 339 N N 0.776 119.558 118.700 0.137 0.000 2.039 339 N HA -0.291 6.658 4.740 3.682 0.000 0.193 339 N C 1.944 177.588 175.510 0.223 0.000 1.044 339 N CA 1.880 55.084 53.050 0.256 0.000 0.847 339 N CB -0.299 38.344 38.487 0.259 0.000 1.030 339 N HN 0.193 nan 8.380 nan 0.000 0.422 340 K N 0.493 120.987 120.400 0.156 0.000 2.152 340 K HA 0.006 6.535 4.320 3.682 0.000 0.206 340 K C 1.883 178.479 176.600 -0.008 0.000 1.048 340 K CA 1.091 57.423 56.287 0.076 0.000 0.933 340 K CB -0.485 32.078 32.500 0.104 0.000 0.721 340 K HN 0.313 nan 8.250 nan 0.000 0.447 341 L N -0.056 121.174 121.223 0.012 0.000 2.027 341 L HA -0.144 6.405 4.340 3.682 0.000 0.206 341 L C 2.318 179.159 176.870 -0.047 0.000 1.074 341 L CA 1.141 55.964 54.840 -0.028 0.000 0.745 341 L CB -0.419 41.601 42.059 -0.065 0.000 0.898 341 L HN 0.162 nan 8.230 nan 0.000 0.433 342 L N -0.240 120.970 121.223 -0.021 0.000 2.083 342 L HA -0.252 6.297 4.340 3.682 0.000 0.209 342 L C 2.282 179.054 176.870 -0.162 0.000 1.083 342 L CA 1.471 56.309 54.840 -0.003 0.000 0.752 342 L CB -0.605 41.536 42.059 0.136 0.000 0.899 342 L HN 0.351 nan 8.230 nan 0.000 0.433 343 D N 0.260 120.390 120.400 -0.451 0.000 2.104 343 D HA -0.243 6.606 4.640 3.682 0.000 0.194 343 D C 2.282 178.388 176.300 -0.324 0.000 0.994 343 D CA 1.657 55.184 54.000 -0.788 0.000 0.830 343 D CB 0.006 40.100 40.800 -1.176 0.000 0.959 343 D HN 0.179 nan 8.370 nan 0.000 0.452 344 M N 0.120 119.610 119.600 -0.183 0.000 2.117 344 M HA -0.107 6.582 4.480 3.682 0.000 0.262 344 M C 2.463 178.755 176.300 -0.013 0.000 1.065 344 M CA 1.576 56.832 55.300 -0.073 0.000 1.114 344 M CB -0.405 32.181 32.600 -0.024 0.000 1.361 344 M HN 0.149 nan 8.290 nan 0.000 0.408 345 A N 0.563 123.385 122.820 0.002 0.000 1.940 345 A HA -0.091 6.438 4.320 3.682 0.000 0.219 345 A C 2.383 180.080 177.584 0.188 0.000 1.176 345 A CA 2.025 54.124 52.037 0.102 0.000 0.631 345 A CB -0.900 18.139 19.000 0.064 0.000 0.814 345 A HN 0.524 nan 8.150 nan 0.000 0.446 346 A N -0.953 121.903 122.820 0.059 0.000 1.969 346 A HA -0.167 6.362 4.320 3.682 0.000 0.218 346 A C 2.096 179.694 177.584 0.023 0.000 1.169 346 A CA 1.530 53.589 52.037 0.036 0.000 0.635 346 A CB -0.471 18.506 19.000 -0.038 0.000 0.810 346 A HN 0.658 nan 8.150 nan 0.000 0.445 347 Q N -0.491 119.311 119.800 0.003 0.000 2.119 347 Q HA -0.089 6.460 4.340 3.682 0.000 0.201 347 Q C 1.960 177.975 176.000 0.025 0.000 0.972 347 Q CA 1.520 57.327 55.803 0.008 0.000 0.847 347 Q CB -0.297 28.436 28.738 -0.008 0.000 0.903 347 Q HN 0.767 nan 8.270 nan 0.000 0.433 348 I N 0.371 120.984 120.570 0.072 0.000 2.252 348 I HA -0.220 6.159 4.170 3.682 0.000 0.245 348 I C 2.394 178.494 176.117 -0.028 0.000 1.102 348 I CA 0.824 62.176 61.300 0.088 0.000 1.385 348 I CB -0.415 37.733 38.000 0.248 0.000 1.064 348 I HN 0.125 nan 8.210 nan 0.000 0.414 349 A N 0.386 123.191 122.820 -0.025 0.000 1.933 349 A HA -0.255 6.274 4.320 3.682 0.000 0.218 349 A C 2.343 179.832 177.584 -0.158 0.000 1.175 349 A CA 1.839 53.733 52.037 -0.239 0.000 0.628 349 A CB -0.596 18.325 19.000 -0.132 0.000 0.814 349 A HN 0.502 nan 8.150 nan 0.000 0.444 350 E N -0.537 119.620 120.200 -0.072 0.000 2.072 350 E HA -0.108 6.451 4.350 3.682 0.000 0.191 350 E C 2.081 178.605 176.600 -0.127 0.000 0.985 350 E CA 0.952 57.326 56.400 -0.043 0.000 0.801 350 E CB -0.375 29.338 29.700 0.021 0.000 0.750 350 E HN 0.521 nan 8.360 nan 0.000 0.452 351 G N 0.901 109.612 108.800 -0.149 0.000 2.418 351 G HA2 -0.224 5.945 3.960 3.682 0.000 0.217 351 G HA3 -0.224 5.945 3.960 3.682 0.000 0.217 351 G C 1.495 176.271 174.900 -0.207 0.000 1.158 351 G CA 0.695 45.677 45.100 -0.197 0.000 0.771 351 G HN 0.167 nan 8.290 nan 0.000 0.545 352 M N 1.186 120.559 119.600 -0.379 0.000 2.229 352 M HA 0.131 6.820 4.480 3.682 0.000 0.264 352 M C 2.928 178.940 176.300 -0.481 0.000 1.063 352 M CA 0.909 55.775 55.300 -0.724 0.000 1.114 352 M CB -1.142 30.373 32.600 -1.808 0.000 1.387 352 M HN 0.319 nan 8.290 nan 0.000 0.420 353 A N -0.337 122.355 122.820 -0.214 0.000 1.902 353 A HA -0.192 6.337 4.320 3.682 0.000 0.217 353 A C 2.099 179.710 177.584 0.046 0.000 1.181 353 A CA 1.293 53.343 52.037 0.023 0.000 0.623 353 A CB -1.023 18.017 19.000 0.067 0.000 0.818 353 A HN 0.415 nan 8.150 nan 0.000 0.443 354 F N 0.681 120.537 119.950 -0.156 0.000 2.134 354 F HA -0.128 6.606 4.527 3.678 0.000 0.299 354 F C 1.930 177.708 175.800 -0.037 0.000 1.097 354 F CA 1.449 59.375 58.000 -0.123 0.000 1.264 354 F CB -0.279 38.510 39.000 -0.352 0.000 1.001 354 F HN 0.180 nan 8.300 nan 0.000 0.479 355 I N 0.277 120.785 120.570 -0.103 0.000 2.226 355 I HA -0.297 6.083 4.170 3.682 0.000 0.245 355 I C 2.512 178.589 176.117 -0.067 0.000 1.100 355 I CA 1.900 63.145 61.300 -0.092 0.000 1.374 355 I CB -0.603 37.379 38.000 -0.030 0.000 1.057 355 I HN 0.276 nan 8.210 nan 0.000 0.413 356 E N 1.073 121.249 120.200 -0.040 0.000 2.077 356 E HA -0.293 6.266 4.350 3.682 0.000 0.193 356 E C 2.187 178.774 176.600 -0.021 0.000 0.989 356 E CA 1.257 57.675 56.400 0.030 0.000 0.800 356 E CB -0.098 29.694 29.700 0.153 0.000 0.746 356 E HN 0.320 nan 8.360 nan 0.000 0.452 357 E N 0.813 120.982 120.200 -0.051 0.000 2.070 357 E HA -0.214 6.345 4.350 3.682 0.000 0.197 357 E C 1.624 178.146 176.600 -0.130 0.000 1.004 357 E CA 1.065 57.425 56.400 -0.067 0.000 0.805 357 E CB -0.001 29.679 29.700 -0.033 0.000 0.744 357 E HN 0.156 nan 8.360 nan 0.000 0.451 358 R N 0.825 121.184 120.500 -0.235 0.000 2.325 358 R HA 0.034 6.583 4.340 3.682 0.000 0.214 358 R C 0.162 176.378 176.300 -0.139 0.000 0.961 358 R CA 0.142 56.142 56.100 -0.167 0.000 1.086 358 R CB -0.993 29.184 30.300 -0.204 0.000 1.037 358 R HN 0.196 nan 8.270 nan 0.000 0.493 359 N N -0.458 118.149 118.700 -0.156 0.000 2.780 359 N HA -0.211 6.738 4.740 3.682 0.000 0.248 359 N C -1.385 173.873 175.510 -0.420 0.000 1.102 359 N CA 0.799 53.701 53.050 -0.248 0.000 0.697 359 N CB -1.342 36.971 38.487 -0.289 0.000 1.028 359 N HN 0.261 nan 8.380 nan 0.000 0.554 360 Y N -0.539 119.726 120.300 -0.058 0.000 2.630 360 Y HA 0.767 7.517 4.550 3.667 0.000 0.337 360 Y C 0.712 176.550 175.900 -0.103 0.000 1.051 360 Y CA -0.803 57.272 58.100 -0.041 0.000 1.121 360 Y CB 1.371 39.861 38.460 0.050 0.000 1.299 360 Y HN -0.077 nan 8.280 nan 0.000 0.498 361 I N 0.545 121.124 120.570 0.015 0.000 2.730 361 I HA 0.207 6.586 4.170 3.682 0.000 0.298 361 I C 0.385 176.256 176.117 -0.411 0.000 1.089 361 I CA -0.816 60.422 61.300 -0.102 0.000 1.041 361 I CB 2.213 40.216 38.000 0.004 0.000 1.235 361 I HN 0.714 nan 8.210 nan 0.000 0.423 362 H N 4.827 123.628 119.070 -0.449 0.000 2.306 362 H HA 0.177 6.934 4.556 3.667 0.000 0.307 362 H C 0.919 176.091 175.328 -0.260 0.000 1.061 362 H CA 1.866 57.544 56.048 -0.617 0.000 1.359 362 H CB 0.563 30.099 29.762 -0.376 0.000 1.407 362 H HN 0.618 nan 8.280 nan 0.000 0.517 363 R N -0.890 119.700 120.500 0.150 0.000 3.405 363 R HA -0.177 6.372 4.340 3.682 0.000 0.458 363 R C -0.464 175.951 176.300 0.191 0.000 0.589 363 R CA 1.310 57.480 56.100 0.116 0.000 1.480 363 R CB -1.563 28.676 30.300 -0.100 0.000 2.107 363 R HN 0.395 nan 8.270 nan 0.000 0.379 364 D N 0.382 121.003 120.400 0.367 0.000 3.100 364 D HA 0.165 7.014 4.640 3.682 0.000 0.350 364 D C -1.197 175.041 176.300 -0.105 0.000 1.310 364 D CA -0.402 53.706 54.000 0.180 0.000 0.741 364 D CB 0.451 41.363 40.800 0.186 0.000 1.248 364 D HN 0.076 nan 8.370 nan 0.000 0.527 365 L N 2.579 123.651 121.223 -0.253 0.000 2.369 365 L HA 0.511 7.060 4.340 3.682 0.000 0.279 365 L C -0.173 176.587 176.870 -0.183 0.000 1.108 365 L CA 0.565 55.138 54.840 -0.446 0.000 0.852 365 L CB -0.201 41.730 42.059 -0.213 0.000 1.169 365 L HN 0.327 nan 8.230 nan 0.000 0.452 366 R N 3.567 123.914 120.500 -0.256 0.000 2.712 366 R HA 0.651 7.200 4.340 3.682 0.000 0.272 366 R C 0.155 176.377 176.300 -0.130 0.000 1.032 366 R CA -0.376 55.557 56.100 -0.278 0.000 0.874 366 R CB 0.464 30.153 30.300 -1.019 0.000 1.256 366 R HN 0.337 nan 8.270 nan 0.000 0.468 367 A N 0.948 123.768 122.820 -0.000 0.000 2.032 367 A HA -0.152 6.377 4.320 3.682 0.000 0.221 367 A C 2.087 179.666 177.584 -0.008 0.000 1.165 367 A CA 2.193 54.251 52.037 0.036 0.000 0.645 367 A CB -0.874 18.191 19.000 0.108 0.000 0.807 367 A HN 0.841 nan 8.150 nan 0.000 0.453 368 A N -0.332 122.441 122.820 -0.077 0.000 2.067 368 A HA -0.088 6.441 4.320 3.682 0.000 0.219 368 A C 1.491 179.050 177.584 -0.042 0.000 1.158 368 A CA 1.317 53.316 52.037 -0.063 0.000 0.661 368 A CB -0.298 18.633 19.000 -0.117 0.000 0.801 368 A HN 0.519 nan 8.150 nan 0.000 0.452 369 N N -0.026 118.645 118.700 -0.049 0.000 2.251 369 N HA 0.195 7.144 4.740 3.682 0.000 0.217 369 N C -0.644 174.884 175.510 0.031 0.000 1.124 369 N CA 0.162 53.218 53.050 0.010 0.000 0.843 369 N CB 0.662 39.179 38.487 0.049 0.000 1.024 369 N HN 0.243 nan 8.380 nan 0.000 0.501 370 I N 1.694 122.271 120.570 0.012 0.000 2.378 370 I HA 0.346 6.726 4.170 3.682 0.000 0.291 370 I C 0.156 176.273 176.117 -0.001 0.000 0.992 370 I CA -0.549 60.763 61.300 0.020 0.000 1.154 370 I CB 1.661 39.678 38.000 0.028 0.000 1.315 370 I HN -0.217 nan 8.210 nan 0.000 0.448 371 L N 6.301 127.512 121.223 -0.020 0.000 2.322 371 L HA 0.610 7.159 4.340 3.682 0.000 0.279 371 L C -0.406 176.406 176.870 -0.097 0.000 1.036 371 L CA -0.885 53.916 54.840 -0.065 0.000 0.807 371 L CB 2.065 44.076 42.059 -0.079 0.000 1.226 371 L HN 0.213 nan 8.230 nan 0.000 0.433 372 V N 1.130 120.949 119.914 -0.159 0.000 2.555 372 V HA 0.426 6.755 4.120 3.682 0.000 0.302 372 V C 0.182 176.115 176.094 -0.269 0.000 1.038 372 V CA -0.603 61.553 62.300 -0.240 0.000 0.887 372 V CB 1.746 33.324 31.823 -0.409 0.000 0.991 372 V HN 0.917 nan 8.190 nan 0.000 0.434 373 S N 1.913 117.479 115.700 -0.224 0.000 2.707 373 S HA 0.241 6.920 4.470 3.682 0.000 0.276 373 S C 1.022 175.504 174.600 -0.196 0.000 1.179 373 S CA 0.028 58.117 58.200 -0.184 0.000 0.992 373 S CB 1.206 64.337 63.200 -0.115 0.000 1.030 373 S HN 0.846 nan 8.310 nan 0.000 0.554 374 D N 0.385 120.711 120.400 -0.123 0.000 2.221 374 D HA -0.170 6.679 4.640 3.682 0.000 0.204 374 D C 1.499 177.756 176.300 -0.071 0.000 0.982 374 D CA 1.848 55.798 54.000 -0.084 0.000 0.857 374 D CB -1.197 39.588 40.800 -0.025 0.000 0.934 374 D HN 0.708 nan 8.370 nan 0.000 0.475 375 T N -1.997 112.517 114.554 -0.066 0.000 3.244 375 T HA 0.349 6.908 4.350 3.682 0.000 0.254 375 T C 1.253 175.919 174.700 -0.058 0.000 1.024 375 T CA -0.410 61.666 62.100 -0.039 0.000 0.920 375 T CB -0.837 68.020 68.868 -0.018 0.000 1.042 375 T HN 0.287 nan 8.240 nan 0.000 0.572 376 L N 0.593 121.740 121.223 -0.127 0.000 4.040 376 L HA -0.187 6.362 4.340 3.682 0.000 0.410 376 L C 0.543 177.350 176.870 -0.106 0.000 1.187 376 L CA 0.420 55.165 54.840 -0.157 0.000 0.956 376 L CB -3.057 38.966 42.059 -0.061 0.000 2.022 376 L HN 0.695 nan 8.230 nan 0.000 0.897 377 S N -1.562 114.082 115.700 -0.093 0.000 2.585 377 S HA 0.673 7.352 4.470 3.682 0.000 0.277 377 S C 0.119 174.675 174.600 -0.074 0.000 1.241 377 S CA -0.757 57.405 58.200 -0.064 0.000 1.041 377 S CB 2.136 65.310 63.200 -0.043 0.000 0.987 377 S HN 0.269 nan 8.310 nan 0.000 0.512 378 C N 2.007 121.279 119.300 -0.047 0.000 2.399 378 C HA 0.761 7.430 4.460 3.682 0.000 0.348 378 C C 0.158 175.141 174.990 -0.012 0.000 1.183 378 C CA -0.825 58.172 59.018 -0.036 0.000 2.023 378 C CB 0.830 28.562 27.740 -0.013 0.000 2.361 378 C HN 0.932 nan 8.230 nan 0.000 0.521 379 K N 1.198 121.593 120.400 -0.008 0.000 2.498 379 K HA 0.572 7.101 4.320 3.682 0.000 0.254 379 K C -1.344 175.276 176.600 0.034 0.000 0.933 379 K CA -0.347 55.948 56.287 0.014 0.000 0.806 379 K CB 1.843 34.343 32.500 0.000 0.000 1.301 379 K HN 0.554 nan 8.250 nan 0.000 0.432 380 I N 2.339 122.949 120.570 0.066 0.000 2.474 380 I HA 0.331 6.710 4.170 3.682 0.000 0.287 380 I C 0.199 176.401 176.117 0.141 0.000 1.048 380 I CA -0.058 61.317 61.300 0.123 0.000 1.383 380 I CB 1.293 39.397 38.000 0.174 0.000 1.412 380 I HN 0.675 nan 8.210 nan 0.000 0.531 381 A N 4.069 126.998 122.820 0.182 0.000 2.486 381 A HA 0.496 7.026 4.320 3.682 0.000 0.289 381 A C -0.882 176.840 177.584 0.230 0.000 1.176 381 A CA -0.646 51.469 52.037 0.130 0.000 0.757 381 A CB 0.822 19.857 19.000 0.058 0.000 1.337 381 A HN 0.770 nan 8.150 nan 0.000 0.423 382 D N 0.452 120.903 120.400 0.084 0.000 3.284 382 D HA -0.142 6.708 4.640 3.682 0.000 0.205 382 D C -0.648 175.725 176.300 0.122 0.000 1.175 382 D CA 1.165 55.210 54.000 0.076 0.000 0.970 382 D CB -0.744 40.112 40.800 0.093 0.000 0.803 382 D HN 0.263 nan 8.370 nan 0.000 0.386 383 F N 0.881 120.620 119.950 -0.352 0.000 2.545 383 F HA 0.281 7.042 4.527 3.724 0.000 0.348 383 F C 1.885 177.541 175.800 -0.240 0.000 1.163 383 F CA -0.690 56.945 58.000 -0.609 0.000 1.331 383 F CB 0.325 39.068 39.000 -0.428 0.000 1.138 383 F HN 0.165 nan 8.300 nan 0.000 0.602 384 G N 3.310 112.112 108.800 0.002 0.000 2.370 384 G HA2 0.386 6.555 3.960 3.682 0.000 0.272 384 G HA3 0.386 6.555 3.960 3.682 0.000 0.272 384 G C -0.437 174.471 174.900 0.014 0.000 1.208 384 G CA -0.748 44.382 45.100 0.051 0.000 0.856 384 G HN 0.567 nan 8.290 nan 0.000 0.500 385 L N 2.324 123.568 121.223 0.034 0.000 2.477 385 L HA 0.071 6.620 4.340 3.682 0.000 0.272 385 L C 1.942 178.800 176.870 -0.020 0.000 1.157 385 L CA -0.415 54.433 54.840 0.013 0.000 0.889 385 L CB 1.018 43.096 42.059 0.032 0.000 1.158 385 L HN 0.712 nan 8.230 nan 0.000 0.473 386 A N 3.704 126.502 122.820 -0.037 0.000 1.978 386 A HA -0.232 6.297 4.320 3.682 0.000 0.220 386 A C 2.651 180.219 177.584 -0.028 0.000 1.170 386 A CA 2.026 54.024 52.037 -0.065 0.000 0.636 386 A CB -0.546 18.433 19.000 -0.036 0.000 0.810 386 A HN 0.889 nan 8.150 nan 0.000 0.448 387 R N -0.569 119.930 120.500 -0.001 0.000 2.117 387 R HA -0.033 6.516 4.340 3.682 0.000 0.243 387 R C 1.832 178.163 176.300 0.052 0.000 1.143 387 R CA 2.097 58.211 56.100 0.024 0.000 0.968 387 R CB -1.290 29.019 30.300 0.016 0.000 0.863 387 R HN 0.541 nan 8.270 nan 0.000 0.444 388 L N -0.804 120.459 121.223 0.066 0.000 2.590 388 L HA 0.358 6.907 4.340 3.682 0.000 0.227 388 L C 1.986 178.903 176.870 0.077 0.000 1.099 388 L CA 0.464 55.359 54.840 0.091 0.000 0.872 388 L CB 0.528 42.673 42.059 0.144 0.000 1.088 388 L HN 0.246 nan 8.230 nan 0.000 0.479 389 I N -1.761 118.825 120.570 0.027 0.000 3.790 389 I HA 0.114 6.493 4.170 3.682 0.000 0.305 389 I C 0.916 177.030 176.117 -0.004 0.000 1.253 389 I CA 0.178 61.493 61.300 0.024 0.000 1.355 389 I CB 0.520 38.419 38.000 -0.168 0.000 1.137 389 I HN 0.162 nan 8.210 nan 0.000 0.435 390 E N 0.869 121.031 120.200 -0.063 0.000 2.561 390 E HA 0.159 6.718 4.350 3.682 0.000 0.254 390 E C -0.847 175.840 176.600 0.146 0.000 1.213 390 E CA -0.708 55.719 56.400 0.046 0.000 0.995 390 E CB 0.776 30.476 29.700 -0.001 0.000 1.233 390 E HN -0.052 nan 8.360 nan 0.000 0.556 391 D N 0.855 121.358 120.400 0.172 0.000 2.277 391 D HA 0.242 7.092 4.640 3.682 0.000 0.249 391 D C -0.617 175.740 176.300 0.095 0.000 1.134 391 D CA 0.167 54.252 54.000 0.142 0.000 0.863 391 D CB 0.439 41.329 40.800 0.150 0.000 1.143 391 D HN 0.417 nan 8.370 nan 0.000 0.458 392 N N -0.612 118.135 118.700 0.079 0.000 3.428 392 N HA 0.051 7.000 4.740 3.682 0.000 0.332 392 N C -1.724 173.816 175.510 0.051 0.000 1.452 392 N CA -0.871 52.214 53.050 0.058 0.000 0.865 392 N CB 0.359 38.877 38.487 0.051 0.000 1.871 392 N HN 0.199 nan 8.380 nan 0.000 0.474 393 E N -0.492 119.733 120.200 0.042 0.000 2.194 393 E HA 0.477 7.036 4.350 3.682 0.000 0.284 393 E C -0.046 176.578 176.600 0.040 0.000 1.035 393 E CA -0.187 56.235 56.400 0.037 0.000 0.836 393 E CB 0.228 29.946 29.700 0.031 0.000 1.070 393 E HN 0.971 nan 8.360 nan 0.000 0.401 394 Y N 0.944 121.269 120.300 0.041 0.000 2.891 394 Y HA -0.344 6.415 4.550 3.682 0.000 0.464 394 Y C 2.206 178.133 175.900 0.045 0.000 1.251 394 Y CA 0.433 58.561 58.100 0.046 0.000 2.385 394 Y CB -1.707 36.786 38.460 0.055 0.000 1.245 394 Y HN 0.755 nan 8.280 nan 0.000 0.625 395 T N 1.303 115.889 114.554 0.053 0.000 2.802 395 T HA 0.273 6.832 4.350 3.682 0.000 0.269 395 T C 1.393 176.120 174.700 0.043 0.000 1.062 395 T CA 2.091 64.222 62.100 0.052 0.000 1.133 395 T CB -1.290 67.626 68.868 0.079 0.000 0.852 395 T HN 2.469 nan 8.240 nan 0.000 0.485 400 A N 0.281 123.097 122.820 -0.007 0.000 2.561 400 A HA 0.650 7.179 4.320 3.682 0.000 0.234 400 A C 0.811 178.354 177.584 -0.068 0.000 1.055 400 A CA 1.385 53.411 52.037 -0.018 0.000 0.756 400 A CB 0.266 19.282 19.000 0.026 0.000 0.986 400 A HN 1.717 nan 8.150 nan 0.000 0.505 401 K N 0.794 121.109 120.400 -0.141 0.000 2.197 401 K HA 0.881 7.410 4.320 3.682 0.000 0.247 401 K C -0.461 175.980 176.600 -0.265 0.000 1.077 401 K CA 0.114 56.160 56.287 -0.401 0.000 0.882 401 K CB 0.802 32.996 32.500 -0.509 0.000 1.396 401 K HN 1.410 nan 8.250 nan 0.000 0.482 402 F N -2.275 117.727 119.950 0.087 0.000 2.691 402 F HA 0.718 7.462 4.527 3.695 0.000 0.334 402 F C -2.402 173.475 175.800 0.129 0.000 1.107 402 F CA -2.944 55.120 58.000 0.106 0.000 0.991 402 F CB 0.859 39.957 39.000 0.163 0.000 1.400 402 F HN 0.208 nan 8.300 nan 0.000 0.503 403 P HA 0.185 nan 4.420 nan 0.000 0.256 403 P C 1.073 178.697 177.300 0.540 0.000 1.688 403 P CA -0.029 63.313 63.100 0.402 0.000 1.162 403 P CB -0.024 31.843 31.700 0.278 0.000 1.870 404 I N 1.926 122.753 120.570 0.429 0.000 2.132 404 I HA -0.358 6.021 4.170 3.682 0.000 0.238 404 I C 1.867 178.168 176.117 0.307 0.000 1.012 404 I CA 1.937 63.447 61.300 0.350 0.000 1.288 404 I CB -0.950 37.157 38.000 0.179 0.000 0.997 404 I HN 0.373 nan 8.210 nan 0.000 0.402 405 K N -1.077 119.499 120.400 0.293 0.000 2.442 405 K HA -0.203 6.326 4.320 3.682 0.000 0.199 405 K C 1.840 178.536 176.600 0.159 0.000 1.044 405 K CA 1.118 57.508 56.287 0.171 0.000 0.941 405 K CB -0.089 32.397 32.500 -0.024 0.000 0.759 405 K HN 0.544 nan 8.250 nan 0.000 0.472 406 W N 0.785 122.252 121.300 0.279 0.000 2.940 406 W HA 0.090 6.948 4.660 3.664 0.000 0.297 406 W C 0.152 176.842 176.519 0.284 0.000 1.149 406 W CA -0.151 57.378 57.345 0.308 0.000 1.564 406 W CB 0.443 30.047 29.460 0.240 0.000 1.010 406 W HN -0.193 nan 8.180 nan 0.000 0.578 407 T N 1.799 116.562 114.554 0.348 0.000 2.869 407 T HA 0.444 7.003 4.350 3.682 0.000 0.295 407 T C 0.467 174.911 174.700 -0.426 0.000 0.987 407 T CA -0.267 61.848 62.100 0.025 0.000 1.109 407 T CB 1.860 70.703 68.868 -0.042 0.000 0.932 407 T HN -0.010 nan 8.240 nan 0.000 0.518 408 A N 4.858 127.264 122.820 -0.690 0.000 2.466 408 A HA 0.350 6.879 4.320 3.682 0.000 0.238 408 A C -1.129 175.913 177.584 -0.903 0.000 1.074 408 A CA -1.189 50.106 52.037 -1.236 0.000 0.774 408 A CB -0.241 18.347 19.000 -0.687 0.000 1.015 408 A HN 0.542 nan 8.150 nan 0.000 0.498 409 P HA -0.216 nan 4.420 nan 0.000 0.215 409 P C 1.397 178.427 177.300 -0.451 0.000 1.153 409 P CA 1.712 64.479 63.100 -0.555 0.000 0.853 409 P CB 0.073 31.515 31.700 -0.431 0.000 0.788 410 E N 0.165 120.132 120.200 -0.390 0.000 2.106 410 E HA -0.161 6.399 4.350 3.682 0.000 0.192 410 E C 1.880 178.242 176.600 -0.396 0.000 0.984 410 E CA 1.735 57.974 56.400 -0.268 0.000 0.806 410 E CB -1.188 28.443 29.700 -0.115 0.000 0.750 410 E HN 0.154 nan 8.360 nan 0.000 0.458 411 A N 1.612 124.057 122.820 -0.626 0.000 1.929 411 A HA 0.015 6.544 4.320 3.682 0.000 0.216 411 A C 2.394 179.535 177.584 -0.739 0.000 1.176 411 A CA 0.942 52.360 52.037 -1.031 0.000 0.628 411 A CB -0.531 17.444 19.000 -1.709 0.000 0.816 411 A HN 0.231 nan 8.150 nan 0.000 0.444 412 I N -0.046 120.202 120.570 -0.536 0.000 2.163 412 I HA -0.289 6.090 4.170 3.682 0.000 0.240 412 I C 2.321 178.359 176.117 -0.132 0.000 1.081 412 I CA 1.693 62.889 61.300 -0.173 0.000 1.353 412 I CB -0.526 37.411 38.000 -0.105 0.000 1.054 412 I HN 0.470 nan 8.210 nan 0.000 0.407 413 N N -0.113 118.360 118.700 -0.379 0.000 2.051 413 N HA -0.177 6.772 4.740 3.682 0.000 0.192 413 N C 1.002 176.212 175.510 -0.500 0.000 1.049 413 N CA 1.322 54.019 53.050 -0.589 0.000 0.845 413 N CB -0.092 37.693 38.487 -1.171 0.000 1.031 413 N HN 0.254 nan 8.380 nan 0.000 0.425 414 Y N -0.405 119.852 120.300 -0.072 0.000 2.555 414 Y HA 0.387 7.144 4.550 3.678 0.000 0.259 414 Y C 1.319 177.202 175.900 -0.028 0.000 1.179 414 Y CA -0.558 57.517 58.100 -0.041 0.000 1.230 414 Y CB 0.057 38.484 38.460 -0.055 0.000 1.146 414 Y HN 0.061 nan 8.280 nan 0.000 0.526 415 G N 1.436 110.245 108.800 0.015 0.000 2.283 415 G HA2 -0.324 5.845 3.960 3.682 0.000 0.280 415 G HA3 -0.324 5.845 3.960 3.682 0.000 0.280 415 G C 0.330 175.283 174.900 0.087 0.000 1.029 415 G CA 0.840 46.006 45.100 0.111 0.000 0.840 415 G HN 0.518 nan 8.290 nan 0.000 0.505 416 T N -0.643 113.825 114.554 -0.143 0.000 2.832 416 T HA 0.647 7.206 4.350 3.682 0.000 0.313 416 T C -0.139 174.406 174.700 -0.258 0.000 1.035 416 T CA -0.856 61.207 62.100 -0.063 0.000 0.950 416 T CB -0.095 68.767 68.868 -0.010 0.000 0.984 416 T HN 0.275 nan 8.240 nan 0.000 0.486 417 F N 3.891 123.822 119.950 -0.032 0.000 2.415 417 F HA 0.586 7.311 4.527 3.663 0.000 0.348 417 F C 1.224 177.019 175.800 -0.007 0.000 1.119 417 F CA -0.564 57.415 58.000 -0.035 0.000 1.069 417 F CB 1.843 40.818 39.000 -0.042 0.000 1.124 417 F HN 0.762 nan 8.300 nan 0.000 0.472 418 T N -0.458 114.173 114.554 0.128 0.000 2.669 418 T HA 0.375 6.934 4.350 3.682 0.000 0.283 418 T C 0.579 175.349 174.700 0.117 0.000 1.019 418 T CA -0.603 61.555 62.100 0.096 0.000 1.039 418 T CB 0.957 69.854 68.868 0.049 0.000 1.374 418 T HN 0.361 nan 8.240 nan 0.000 0.523 419 I N 0.888 121.519 120.570 0.101 0.000 2.493 419 I HA 0.040 6.419 4.170 3.682 0.000 0.254 419 I C 1.978 178.187 176.117 0.152 0.000 1.160 419 I CA 1.469 62.860 61.300 0.153 0.000 1.445 419 I CB -0.547 37.534 38.000 0.136 0.000 1.086 419 I HN 0.489 nan 8.210 nan 0.000 0.433 420 K N 0.504 120.956 120.400 0.087 0.000 2.097 420 K HA -0.055 6.474 4.320 3.682 0.000 0.206 420 K C 2.315 178.997 176.600 0.136 0.000 1.049 420 K CA 1.526 57.856 56.287 0.071 0.000 0.933 420 K CB -0.880 31.649 32.500 0.047 0.000 0.717 420 K HN 0.579 nan 8.250 nan 0.000 0.442 421 S N 0.845 116.618 115.700 0.122 0.000 2.453 421 S HA -0.072 6.607 4.470 3.682 0.000 0.231 421 S C 1.420 176.183 174.600 0.271 0.000 1.005 421 S CA 0.781 59.060 58.200 0.131 0.000 0.949 421 S CB -0.017 63.153 63.200 -0.050 0.000 0.774 421 S HN 0.115 nan 8.310 nan 0.000 0.510 422 D N 1.652 122.227 120.400 0.291 0.000 2.178 422 D HA 0.010 6.859 4.640 3.682 0.000 0.202 422 D C 2.081 178.694 176.300 0.521 0.000 0.974 422 D CA 0.754 54.989 54.000 0.393 0.000 0.841 422 D CB -0.313 40.721 40.800 0.390 0.000 0.953 422 D HN 0.316 nan 8.370 nan 0.000 0.478 423 V N 1.140 121.248 119.914 0.324 0.000 2.295 423 V HA -0.205 6.124 4.120 3.682 0.000 0.246 423 V C 2.232 178.526 176.094 0.333 0.000 1.049 423 V CA 1.382 63.729 62.300 0.079 0.000 1.024 423 V CB -0.508 31.189 31.823 -0.210 0.000 0.648 423 V HN 0.383 nan 8.190 nan 0.000 0.447 424 W N 1.006 122.431 121.300 0.208 0.000 2.317 424 W HA -0.285 6.562 4.660 3.645 0.000 0.318 424 W C 2.865 179.642 176.519 0.431 0.000 1.227 424 W CA 2.549 60.097 57.345 0.337 0.000 1.269 424 W CB -0.900 28.713 29.460 0.255 0.000 1.155 424 W HN 0.386 nan 8.180 nan 0.000 0.484 425 S N 0.233 116.402 115.700 0.782 0.000 2.380 425 S HA -0.309 6.370 4.470 3.682 0.000 0.229 425 S C 1.952 176.899 174.600 0.578 0.000 1.043 425 S CA 1.852 60.465 58.200 0.689 0.000 1.038 425 S CB -1.139 62.383 63.200 0.537 0.000 0.872 425 S HN 0.269 nan 8.310 nan 0.000 0.456 426 F N 2.178 122.358 119.950 0.383 0.000 2.171 426 F HA 0.081 6.856 4.527 3.747 0.000 0.300 426 F C 2.240 178.164 175.800 0.206 0.000 1.090 426 F CA 1.359 59.542 58.000 0.305 0.000 1.293 426 F CB -1.042 38.191 39.000 0.389 0.000 1.013 426 F HN 0.285 nan 8.300 nan 0.000 0.486 427 G N 0.965 109.873 108.800 0.180 0.000 2.440 427 G HA2 -0.242 5.927 3.960 3.682 0.000 0.218 427 G HA3 -0.242 5.927 3.960 3.682 0.000 0.218 427 G C 1.652 176.668 174.900 0.193 0.000 1.154 427 G CA 1.108 46.154 45.100 -0.090 0.000 0.767 427 G HN 0.346 nan 8.290 nan 0.000 0.552 428 I N 0.772 121.581 120.570 0.397 0.000 2.315 428 I HA -0.043 6.336 4.170 3.682 0.000 0.248 428 I C 2.640 178.819 176.117 0.104 0.000 1.117 428 I CA 0.645 62.044 61.300 0.165 0.000 1.404 428 I CB -1.105 36.866 38.000 -0.049 0.000 1.071 428 I HN 0.196 nan 8.210 nan 0.000 0.419 429 L N 0.147 121.480 121.223 0.183 0.000 2.131 429 L HA -0.211 6.338 4.340 3.682 0.000 0.210 429 L C 2.440 179.258 176.870 -0.087 0.000 1.092 429 L CA 0.985 55.906 54.840 0.135 0.000 0.759 429 L CB -0.085 42.021 42.059 0.077 0.000 0.903 429 L HN 0.100 nan 8.230 nan 0.000 0.435 430 L N 0.033 121.104 121.223 -0.253 0.000 2.046 430 L HA -0.204 6.345 4.340 3.682 0.000 0.208 430 L C 2.848 179.648 176.870 -0.118 0.000 1.077 430 L CA 2.489 57.161 54.840 -0.280 0.000 0.747 430 L CB -1.259 40.591 42.059 -0.347 0.000 0.896 430 L HN 0.561 nan 8.230 nan 0.000 0.432 431 T N -4.268 110.260 114.554 -0.043 0.000 2.821 431 T HA -0.176 6.383 4.350 3.682 0.000 0.267 431 T C 1.705 176.387 174.700 -0.030 0.000 1.046 431 T CA 1.219 63.307 62.100 -0.020 0.000 1.139 431 T CB -0.395 68.470 68.868 -0.004 0.000 0.871 431 T HN 0.389 nan 8.240 nan 0.000 0.454 432 E N 0.872 121.072 120.200 -0.001 0.000 2.085 432 E HA -0.053 6.506 4.350 3.682 0.000 0.194 432 E C 2.202 178.797 176.600 -0.008 0.000 0.994 432 E CA 1.383 57.807 56.400 0.041 0.000 0.801 432 E CB -0.334 29.455 29.700 0.147 0.000 0.743 432 E HN 0.563 nan 8.360 nan 0.000 0.453 433 I N 0.402 120.945 120.570 -0.045 0.000 2.142 433 I HA -0.240 6.139 4.170 3.682 0.000 0.240 433 I C 2.578 178.574 176.117 -0.201 0.000 1.078 433 I CA 0.770 62.008 61.300 -0.102 0.000 1.343 433 I CB -0.300 37.643 38.000 -0.095 0.000 1.046 433 I HN 0.043 nan 8.210 nan 0.000 0.405 434 V N 1.051 120.876 119.914 -0.149 0.000 2.490 434 V HA -0.228 6.101 4.120 3.682 0.000 0.250 434 V C 2.336 178.354 176.094 -0.127 0.000 1.061 434 V CA 2.526 64.734 62.300 -0.152 0.000 1.064 434 V CB -0.599 31.176 31.823 -0.081 0.000 0.670 434 V HN 0.686 nan 8.190 nan 0.000 0.461 435 T N -3.894 110.620 114.554 -0.068 0.000 3.144 435 T HA 0.073 6.632 4.350 3.682 0.000 0.249 435 T C 0.723 175.491 174.700 0.114 0.000 1.089 435 T CA 0.334 62.451 62.100 0.028 0.000 0.989 435 T CB -0.434 68.444 68.868 0.016 0.000 0.992 435 T HN 0.675 nan 8.240 nan 0.000 0.540 436 H N 0.644 119.707 119.070 -0.011 0.000 2.826 436 H HA -0.178 6.589 4.556 3.685 0.000 0.306 436 H C 1.427 176.751 175.328 -0.008 0.000 1.235 436 H CA 0.921 56.957 56.048 -0.021 0.000 1.150 436 H CB -1.767 27.970 29.762 -0.043 0.000 1.409 436 H HN 0.883 nan 8.280 nan 0.000 0.420 437 G N -0.078 108.767 108.800 0.075 0.000 2.179 437 G HA2 -0.296 5.873 3.960 3.682 0.000 0.220 437 G HA3 -0.296 5.873 3.960 3.682 0.000 0.220 437 G C 0.343 175.296 174.900 0.087 0.000 0.990 437 G CA 0.258 45.410 45.100 0.086 0.000 0.646 437 G HN 0.614 nan 8.290 nan 0.000 0.517 438 R N 0.580 121.121 120.500 0.067 0.000 2.623 438 R HA 0.457 7.006 4.340 3.682 0.000 0.271 438 R C 0.876 177.206 176.300 0.051 0.000 1.043 438 R CA -0.406 55.724 56.100 0.051 0.000 1.083 438 R CB 0.100 30.416 30.300 0.028 0.000 0.974 438 R HN 0.292 nan 8.270 nan 0.000 0.436 439 I N 6.794 127.397 120.570 0.056 0.000 2.692 439 I HA 0.064 6.443 4.170 3.682 0.000 0.284 439 I C -1.494 174.588 176.117 -0.059 0.000 1.159 439 I CA -1.565 59.764 61.300 0.048 0.000 1.423 439 I CB 0.870 38.917 38.000 0.080 0.000 1.380 439 I HN 0.554 nan 8.210 nan 0.000 0.580 440 P HA -0.007 nan 4.420 nan 0.000 0.272 440 P C -1.040 176.160 177.300 -0.166 0.000 1.223 440 P CA 0.026 62.915 63.100 -0.350 0.000 0.784 440 P CB 0.309 31.610 31.700 -0.666 0.000 0.923 441 Y N -1.923 118.305 120.300 -0.120 0.000 3.057 441 Y HA -0.143 6.614 4.550 3.678 0.000 0.192 441 Y C -1.824 174.047 175.900 -0.048 0.000 1.448 441 Y CA -0.213 57.850 58.100 -0.062 0.000 1.065 441 Y CB -3.044 35.366 38.460 -0.084 0.000 1.369 441 Y HN 0.399 nan 8.280 nan 0.000 0.460 442 P HA 0.280 nan 4.420 nan 0.000 0.263 442 P C 1.094 178.419 177.300 0.042 0.000 1.195 442 P CA 1.947 65.070 63.100 0.039 0.000 0.762 442 P CB 0.779 32.490 31.700 0.017 0.000 0.799 443 G N 1.753 110.569 108.800 0.026 0.000 2.176 443 G HA2 -0.216 5.953 3.960 3.682 0.000 0.232 443 G HA3 -0.216 5.953 3.960 3.682 0.000 0.232 443 G C -0.084 174.810 174.900 -0.011 0.000 0.986 443 G CA -0.282 44.822 45.100 0.007 0.000 0.643 443 G HN 0.472 nan 8.290 nan 0.000 0.522 444 M N 1.203 120.802 119.600 -0.002 0.000 2.530 444 M HA 0.549 7.238 4.480 3.682 0.000 0.307 444 M C 0.595 176.875 176.300 -0.032 0.000 1.161 444 M CA -0.402 54.872 55.300 -0.042 0.000 0.903 444 M CB 2.287 34.834 32.600 -0.089 0.000 1.711 444 M HN 0.315 nan 8.290 nan 0.000 0.451 445 T N -2.397 112.126 114.554 -0.052 0.000 2.862 445 T HA 0.365 6.924 4.350 3.682 0.000 0.276 445 T C 0.777 175.441 174.700 -0.059 0.000 0.974 445 T CA -0.850 61.228 62.100 -0.036 0.000 0.966 445 T CB 0.750 69.597 68.868 -0.035 0.000 1.072 445 T HN 0.571 nan 8.240 nan 0.000 0.538 446 N N 1.744 120.423 118.700 -0.035 0.000 2.084 446 N HA -0.024 6.925 4.740 3.682 0.000 0.190 446 N C -0.744 174.722 175.510 -0.073 0.000 1.030 446 N CA 1.214 54.238 53.050 -0.043 0.000 0.849 446 N CB -1.431 37.055 38.487 -0.002 0.000 1.012 446 N HN 0.615 nan 8.380 nan 0.000 0.423 447 P HA -0.076 nan 4.420 nan 0.000 0.221 447 P C 1.166 178.409 177.300 -0.094 0.000 1.150 447 P CA 1.138 64.196 63.100 -0.069 0.000 0.800 447 P CB 0.146 31.814 31.700 -0.054 0.000 0.787 448 E N -0.177 119.958 120.200 -0.109 0.000 2.072 448 E HA -0.087 6.472 4.350 3.682 0.000 0.191 448 E C 2.090 178.568 176.600 -0.203 0.000 0.985 448 E CA 0.779 57.094 56.400 -0.141 0.000 0.801 448 E CB -0.284 29.334 29.700 -0.138 0.000 0.750 448 E HN -0.043 nan 8.360 nan 0.000 0.452 449 V N 1.456 121.224 119.914 -0.244 0.000 2.255 449 V HA -0.305 6.024 4.120 3.682 0.000 0.247 449 V C 2.260 178.198 176.094 -0.260 0.000 1.051 449 V CA 1.745 63.820 62.300 -0.375 0.000 1.018 449 V CB -0.438 31.101 31.823 -0.475 0.000 0.641 449 V HN 0.320 nan 8.190 nan 0.000 0.445 450 I N 0.031 120.495 120.570 -0.176 0.000 2.151 450 I HA -0.341 6.038 4.170 3.682 0.000 0.243 450 I C 3.056 179.109 176.117 -0.106 0.000 1.080 450 I CA 2.108 63.333 61.300 -0.125 0.000 1.339 450 I CB -1.032 36.914 38.000 -0.089 0.000 1.039 450 I HN 0.487 nan 8.210 nan 0.000 0.409 451 Q N 1.220 120.958 119.800 -0.105 0.000 2.002 451 Q HA -0.256 6.293 4.340 3.682 0.000 0.204 451 Q C 1.962 177.918 176.000 -0.073 0.000 0.988 451 Q CA 2.141 57.895 55.803 -0.082 0.000 0.843 451 Q CB -1.361 27.327 28.738 -0.083 0.000 0.908 451 Q HN 0.565 nan 8.270 nan 0.000 0.420 452 N N 0.367 119.000 118.700 -0.111 0.000 2.149 452 N HA -0.092 6.857 4.740 3.682 0.000 0.188 452 N C 1.902 177.439 175.510 0.044 0.000 1.019 452 N CA 1.514 54.516 53.050 -0.079 0.000 0.857 452 N CB -0.174 38.144 38.487 -0.282 0.000 0.997 452 N HN 0.490 nan 8.380 nan 0.000 0.426 453 L N 1.553 122.779 121.223 0.005 0.000 2.127 453 L HA -0.178 6.372 4.340 3.682 0.000 0.211 453 L C 2.059 178.961 176.870 0.053 0.000 1.089 453 L CA 1.212 56.088 54.840 0.060 0.000 0.757 453 L CB -0.292 41.758 42.059 -0.015 0.000 0.899 453 L HN 0.228 nan 8.230 nan 0.000 0.434 454 E N -0.179 120.027 120.200 0.010 0.000 2.106 454 E HA -0.194 6.365 4.350 3.682 0.000 0.192 454 E C 1.961 178.583 176.600 0.038 0.000 0.984 454 E CA 0.774 57.179 56.400 0.009 0.000 0.806 454 E CB -0.065 29.628 29.700 -0.013 0.000 0.750 454 E HN 0.479 nan 8.360 nan 0.000 0.458 455 R N -0.078 120.454 120.500 0.053 0.000 2.323 455 R HA 0.065 6.614 4.340 3.682 0.000 0.198 455 R C 0.945 177.302 176.300 0.096 0.000 0.988 455 R CA 0.519 56.660 56.100 0.068 0.000 1.041 455 R CB 0.257 30.600 30.300 0.071 0.000 0.926 455 R HN 0.265 nan 8.270 nan 0.000 0.476 456 G N 0.682 109.550 108.800 0.113 0.000 2.132 456 G HA2 -0.337 5.832 3.960 3.682 0.000 0.234 456 G HA3 -0.337 5.832 3.960 3.682 0.000 0.234 456 G C -0.181 174.801 174.900 0.136 0.000 0.989 456 G CA -0.195 44.977 45.100 0.120 0.000 0.676 456 G HN 0.451 nan 8.290 nan 0.000 0.522 457 Y N 1.819 122.156 120.300 0.060 0.000 2.497 457 Y HA 0.577 7.336 4.550 3.681 0.000 0.334 457 Y C 0.656 176.612 175.900 0.092 0.000 1.199 457 Y CA -0.026 58.112 58.100 0.064 0.000 1.425 457 Y CB 0.526 39.004 38.460 0.030 0.000 1.291 457 Y HN 0.224 nan 8.280 nan 0.000 0.562 458 R N 5.784 125.847 120.500 -0.728 0.000 2.725 458 R HA 0.286 6.835 4.340 3.682 0.000 0.277 458 R C -0.946 174.955 176.300 -0.664 0.000 0.987 458 R CA -1.295 54.538 56.100 -0.446 0.000 0.901 458 R CB 1.841 32.065 30.300 -0.126 0.000 1.207 458 R HN 0.904 nan 8.270 nan 0.000 0.463 459 M N 1.547 120.923 119.600 -0.373 0.000 2.250 459 M HA 0.034 6.723 4.480 3.682 0.000 0.337 459 M C -0.160 176.145 176.300 0.008 0.000 1.161 459 M CA 0.193 55.371 55.300 -0.202 0.000 1.088 459 M CB 0.616 32.930 32.600 -0.477 0.000 1.639 459 M HN 0.207 nan 8.290 nan 0.000 0.447 460 V N 5.151 125.069 119.914 0.007 0.000 2.775 460 V HA 0.165 6.494 4.120 3.682 0.000 0.299 460 V C 0.495 176.510 176.094 -0.131 0.000 1.062 460 V CA -0.387 61.894 62.300 -0.031 0.000 1.063 460 V CB 1.163 32.973 31.823 -0.021 0.000 0.994 460 V HN 0.821 nan 8.190 nan 0.000 0.483 461 R N 4.889 125.069 120.500 -0.533 0.000 2.484 461 R HA 0.117 6.666 4.340 3.682 0.000 0.293 461 R C -2.369 173.743 176.300 -0.314 0.000 1.023 461 R CA -0.963 54.677 56.100 -0.768 0.000 1.037 461 R CB 0.275 29.760 30.300 -1.359 0.000 0.951 461 R HN 0.479 nan 8.270 nan 0.000 0.418 462 P HA -0.006 nan 4.420 nan 0.000 0.269 462 P C -1.012 176.227 177.300 -0.102 0.000 1.209 462 P CA -0.035 63.006 63.100 -0.098 0.000 0.776 462 P CB 0.501 32.168 31.700 -0.055 0.000 0.876 463 D N 2.372 122.729 120.400 -0.071 0.000 2.455 463 D HA -0.037 6.813 4.640 3.682 0.000 0.241 463 D C 0.679 176.952 176.300 -0.044 0.000 1.138 463 D CA 0.806 54.770 54.000 -0.060 0.000 0.877 463 D CB -0.119 40.657 40.800 -0.040 0.000 1.187 463 D HN 0.493 nan 8.370 nan 0.000 0.451 464 N N -0.488 118.183 118.700 -0.047 0.000 2.925 464 N HA -0.194 6.755 4.740 3.682 0.000 0.244 464 N C -0.160 175.325 175.510 -0.041 0.000 1.000 464 N CA 0.142 53.173 53.050 -0.032 0.000 0.895 464 N CB -1.227 37.258 38.487 -0.003 0.000 1.119 464 N HN 0.406 nan 8.380 nan 0.000 0.569 465 C N 1.950 121.210 119.300 -0.066 0.000 2.273 465 C HA 0.466 7.135 4.460 3.682 0.000 0.328 465 C C -2.120 172.819 174.990 -0.085 0.000 1.275 465 C CA -1.822 57.155 59.018 -0.070 0.000 1.704 465 C CB 0.035 27.734 27.740 -0.068 0.000 2.326 465 C HN 0.096 nan 8.230 nan 0.000 0.517 466 P HA 0.041 nan 4.420 nan 0.000 0.264 466 P C 0.529 177.769 177.300 -0.100 0.000 1.183 466 P CA 0.685 63.709 63.100 -0.127 0.000 0.763 466 P CB 0.526 32.102 31.700 -0.208 0.000 0.807 467 E N 2.881 123.036 120.200 -0.076 0.000 2.153 467 E HA -0.234 6.326 4.350 3.682 0.000 0.194 467 E C 1.431 178.029 176.600 -0.004 0.000 0.988 467 E CA 1.592 57.990 56.400 -0.003 0.000 0.811 467 E CB -0.281 29.414 29.700 -0.009 0.000 0.746 467 E HN 0.484 nan 8.360 nan 0.000 0.466 468 E N -0.561 119.565 120.200 -0.123 0.000 2.047 468 E HA -0.171 6.388 4.350 3.682 0.000 0.191 468 E C 1.985 178.466 176.600 -0.199 0.000 0.987 468 E CA 1.059 57.354 56.400 -0.176 0.000 0.799 468 E CB -0.166 29.327 29.700 -0.346 0.000 0.752 468 E HN 0.264 nan 8.360 nan 0.000 0.449 469 L N 0.508 121.534 121.223 -0.330 0.000 2.046 469 L HA -0.213 6.336 4.340 3.682 0.000 0.208 469 L C 2.222 179.063 176.870 -0.048 0.000 1.077 469 L CA 1.712 56.449 54.840 -0.172 0.000 0.747 469 L CB -0.786 41.169 42.059 -0.173 0.000 0.896 469 L HN 0.176 nan 8.230 nan 0.000 0.432 470 Y N 0.150 120.351 120.300 -0.165 0.000 2.151 470 Y HA -0.285 6.477 4.550 3.686 0.000 0.284 470 Y C 2.491 178.278 175.900 -0.188 0.000 1.166 470 Y CA 2.069 60.068 58.100 -0.169 0.000 1.163 470 Y CB -0.317 38.069 38.460 -0.124 0.000 0.974 470 Y HN 0.345 nan 8.280 nan 0.000 0.511 471 Q N -0.458 119.203 119.800 -0.230 0.000 2.291 471 Q HA -0.111 6.438 4.340 3.682 0.000 0.205 471 Q C 2.299 178.137 176.000 -0.271 0.000 0.970 471 Q CA 0.979 56.603 55.803 -0.299 0.000 0.876 471 Q CB -0.489 28.183 28.738 -0.109 0.000 0.935 471 Q HN 0.530 nan 8.270 nan 0.000 0.455 472 L N -0.253 120.863 121.223 -0.179 0.000 2.156 472 L HA -0.053 6.496 4.340 3.682 0.000 0.208 472 L C 2.051 178.714 176.870 -0.346 0.000 1.095 472 L CA 1.239 55.998 54.840 -0.136 0.000 0.770 472 L CB -0.193 41.883 42.059 0.028 0.000 0.914 472 L HN 0.136 nan 8.230 nan 0.000 0.439 473 M N -1.514 117.751 119.600 -0.558 0.000 2.132 473 M HA -0.135 6.554 4.480 3.682 0.000 0.263 473 M C 2.170 177.643 176.300 -1.378 0.000 1.065 473 M CA 1.165 55.833 55.300 -1.054 0.000 1.122 473 M CB -0.318 31.565 32.600 -1.195 0.000 1.365 473 M HN 0.067 nan 8.290 nan 0.000 0.411 474 R N 0.737 120.637 120.500 -1.001 0.000 2.127 474 R HA -0.050 6.499 4.340 3.682 0.000 0.238 474 R C 2.014 178.055 176.300 -0.432 0.000 1.134 474 R CA 1.228 56.932 56.100 -0.660 0.000 0.975 474 R CB -1.259 28.732 30.300 -0.516 0.000 0.865 474 R HN 0.460 nan 8.270 nan 0.000 0.447 475 L N -0.455 120.546 121.223 -0.371 0.000 2.083 475 L HA -0.188 6.361 4.340 3.682 0.000 0.209 475 L C 2.444 179.179 176.870 -0.226 0.000 1.083 475 L CA 1.035 55.748 54.840 -0.212 0.000 0.752 475 L CB -0.515 41.474 42.059 -0.117 0.000 0.899 475 L HN 0.180 nan 8.230 nan 0.000 0.433 476 C N -1.011 118.049 119.300 -0.401 0.000 2.432 476 C HA -0.140 6.529 4.460 3.682 0.000 0.280 476 C C 1.865 176.705 174.990 -0.251 0.000 1.353 476 C CA 0.087 58.896 59.018 -0.349 0.000 1.766 476 C CB -0.929 26.509 27.740 -0.502 0.000 1.924 476 C HN 0.654 nan 8.230 nan 0.000 0.509 477 W N 1.236 122.278 121.300 -0.430 0.000 3.223 477 W HA 0.316 7.177 4.660 3.669 0.000 0.389 477 W C 0.610 177.014 176.519 -0.191 0.000 1.118 477 W CA -1.176 55.726 57.345 -0.738 0.000 1.902 477 W CB -1.042 27.780 29.460 -1.063 0.000 1.094 477 W HN 0.325 nan 8.180 nan 0.000 0.666 478 K N 1.181 121.653 120.400 0.121 0.000 2.489 478 K HA -0.094 6.436 4.320 3.682 0.000 0.278 478 K C 1.374 178.133 176.600 0.266 0.000 1.000 478 K CA 0.260 56.632 56.287 0.142 0.000 1.012 478 K CB 1.088 33.629 32.500 0.068 0.000 0.903 478 K HN -0.119 nan 8.250 nan 0.000 0.485 479 E N 3.403 123.734 120.200 0.218 0.000 2.070 479 E HA -0.210 6.349 4.350 3.682 0.000 0.197 479 E C -0.211 176.480 176.600 0.152 0.000 1.004 479 E CA 1.570 58.094 56.400 0.207 0.000 0.805 479 E CB 0.280 30.059 29.700 0.133 0.000 0.744 479 E HN 0.322 nan 8.360 nan 0.000 0.451 480 R N 0.459 121.024 120.500 0.108 0.000 2.234 480 R HA 0.129 6.678 4.340 3.682 0.000 0.324 480 R C -1.926 174.420 176.300 0.078 0.000 1.054 480 R CA -1.493 54.651 56.100 0.073 0.000 0.912 480 R CB 0.788 31.115 30.300 0.044 0.000 1.030 480 R HN 0.175 nan 8.270 nan 0.000 0.455 481 P HA -0.254 nan 4.420 nan 0.000 0.215 481 P C 0.995 178.315 177.300 0.035 0.000 1.157 481 P CA 1.267 64.405 63.100 0.064 0.000 0.874 481 P CB 0.195 31.916 31.700 0.035 0.000 0.790 482 E N -0.331 119.879 120.200 0.017 0.000 2.463 482 E HA -0.190 6.369 4.350 3.682 0.000 0.201 482 E C 0.685 177.278 176.600 -0.012 0.000 1.045 482 E CA 1.281 57.679 56.400 -0.002 0.000 0.872 482 E CB -1.056 28.640 29.700 -0.007 0.000 0.797 482 E HN 0.266 nan 8.360 nan 0.000 0.538 483 D N 0.561 120.962 120.400 0.001 0.000 2.333 483 D HA 0.063 6.913 4.640 3.682 0.000 0.208 483 D C 0.225 176.510 176.300 -0.026 0.000 0.984 483 D CA 0.133 54.125 54.000 -0.013 0.000 0.873 483 D CB 0.163 40.965 40.800 0.004 0.000 0.935 483 D HN 0.104 nan 8.370 nan 0.000 0.521 484 R N 1.727 122.223 120.500 -0.007 0.000 2.590 484 R HA 0.205 6.754 4.340 3.682 0.000 0.274 484 R C -2.073 174.181 176.300 -0.076 0.000 1.061 484 R CA -1.071 55.012 56.100 -0.028 0.000 1.081 484 R CB 0.087 30.395 30.300 0.013 0.000 0.984 484 R HN 0.101 nan 8.270 nan 0.000 0.448 485 P HA -0.012 nan 4.420 nan 0.000 0.273 485 P C -0.383 176.828 177.300 -0.149 0.000 1.250 485 P CA -0.299 62.745 63.100 -0.093 0.000 0.793 485 P CB 0.602 32.335 31.700 0.054 0.000 1.011 486 T N -2.547 111.947 114.554 -0.101 0.000 2.874 486 T HA 0.278 6.837 4.350 3.682 0.000 0.281 486 T C 1.052 175.647 174.700 -0.174 0.000 0.994 486 T CA -0.317 61.701 62.100 -0.136 0.000 1.015 486 T CB 0.046 68.902 68.868 -0.021 0.000 1.028 486 T HN 0.102 nan 8.240 nan 0.000 0.523 487 F N 0.318 120.237 119.950 -0.052 0.000 2.234 487 F HA 0.070 4.593 4.527 -0.005 0.000 0.299 487 F C 2.298 178.042 175.800 -0.094 0.000 1.087 487 F CA 1.234 59.147 58.000 -0.144 0.000 1.340 487 F CB -0.691 38.200 39.000 -0.182 0.000 1.031 487 F HN 0.743 nan 8.300 nan 0.000 0.500 488 D N -1.009 119.470 120.400 0.132 0.000 2.123 488 D HA -0.290 6.559 4.640 3.682 0.000 0.196 488 D C 2.162 178.511 176.300 0.083 0.000 0.992 488 D CA 1.321 55.378 54.000 0.095 0.000 0.833 488 D CB -0.309 40.546 40.800 0.093 0.000 0.954 488 D HN 0.314 nan 8.370 nan 0.000 0.455 489 Y N 0.621 120.893 120.300 -0.045 0.000 2.163 489 Y HA -0.026 6.723 4.550 3.664 0.000 0.288 489 Y C 1.953 177.804 175.900 -0.082 0.000 1.136 489 Y CA 1.293 59.353 58.100 -0.066 0.000 1.147 489 Y CB -0.426 37.986 38.460 -0.079 0.000 0.987 489 Y HN 0.015 nan 8.280 nan 0.000 0.509 490 L N 0.164 121.313 121.223 -0.125 0.000 2.012 490 L HA -0.260 6.289 4.340 3.682 0.000 0.210 490 L C 2.852 179.620 176.870 -0.170 0.000 1.073 490 L CA 1.865 56.592 54.840 -0.189 0.000 0.748 490 L CB -0.692 41.298 42.059 -0.115 0.000 0.891 490 L HN 0.149 nan 8.230 nan 0.000 0.431 491 R N -0.130 120.315 120.500 -0.092 0.000 2.083 491 R HA -0.207 6.342 4.340 3.682 0.000 0.237 491 R C 2.478 178.716 176.300 -0.103 0.000 1.137 491 R CA 2.102 58.166 56.100 -0.060 0.000 0.951 491 R CB -0.482 29.810 30.300 -0.013 0.000 0.851 491 R HN 0.304 nan 8.270 nan 0.000 0.434 492 S N -0.235 115.385 115.700 -0.134 0.000 2.359 492 S HA -0.091 6.588 4.470 3.682 0.000 0.224 492 S C 2.012 176.443 174.600 -0.283 0.000 1.035 492 S CA 1.574 59.680 58.200 -0.157 0.000 1.018 492 S CB -0.167 62.967 63.200 -0.111 0.000 0.876 492 S HN 0.251 nan 8.310 nan 0.000 0.448 493 V N 1.848 121.472 119.914 -0.485 0.000 2.453 493 V HA -0.040 6.289 4.120 3.682 0.000 0.247 493 V C 2.379 178.021 176.094 -0.753 0.000 1.048 493 V CA 1.433 63.327 62.300 -0.677 0.000 1.049 493 V CB -0.639 30.667 31.823 -0.861 0.000 0.672 493 V HN 0.448 nan 8.190 nan 0.000 0.457 494 L N -0.318 120.646 121.223 -0.432 0.000 2.017 494 L HA -0.193 6.356 4.340 3.682 0.000 0.208 494 L C 2.515 179.328 176.870 -0.094 0.000 1.073 494 L CA 1.708 56.410 54.840 -0.230 0.000 0.745 494 L CB -0.590 41.459 42.059 -0.016 0.000 0.894 494 L HN 0.319 nan 8.230 nan 0.000 0.432 495 E N -0.015 120.151 120.200 -0.057 0.000 2.267 495 E HA -0.246 6.313 4.350 3.682 0.000 0.197 495 E C 1.374 178.030 176.600 0.092 0.000 0.998 495 E CA 1.412 57.862 56.400 0.084 0.000 0.830 495 E CB 0.026 29.758 29.700 0.052 0.000 0.751 495 E HN 0.516 nan 8.360 nan 0.000 0.491 496 D N -1.079 119.280 120.400 -0.068 0.000 2.240 496 D HA -0.041 6.808 4.640 3.682 0.000 0.206 496 D C 1.177 177.536 176.300 0.098 0.000 0.963 496 D CA 0.358 54.337 54.000 -0.035 0.000 0.863 496 D CB 0.057 40.788 40.800 -0.115 0.000 0.973 496 D HN 0.064 nan 8.370 nan 0.000 0.501 497 F N 0.329 120.318 119.950 0.065 0.000 2.126 497 F HA -0.105 6.632 4.527 3.682 0.000 0.299 497 F C 2.029 177.901 175.800 0.120 0.000 1.096 497 F CA 0.427 58.467 58.000 0.067 0.000 1.255 497 F CB -1.087 37.948 39.000 0.059 0.000 0.997 497 F HN 0.001 nan 8.300 nan 0.000 0.479 498 F N 1.477 121.538 119.950 0.185 0.000 2.171 498 F HA -0.195 6.543 4.527 3.685 0.000 0.300 498 F C 2.602 178.444 175.800 0.070 0.000 1.090 498 F CA 1.948 60.011 58.000 0.105 0.000 1.293 498 F CB -1.069 37.975 39.000 0.073 0.000 1.013 498 F HN 0.032 nan 8.300 nan 0.000 0.486 499 T N -1.377 113.097 114.554 -0.134 0.000 3.148 499 T HA 0.492 7.051 4.350 3.682 0.000 0.253 499 T C 0.705 175.338 174.700 -0.113 0.000 1.134 499 T CA 0.188 62.137 62.100 -0.252 0.000 1.051 499 T CB -0.792 67.993 68.868 -0.137 0.000 0.959 499 T HN 0.331 nan 8.240 nan 0.000 0.525 500 A N 0.000 122.811 122.820 -0.015 0.000 2.254 500 A HA 0.000 6.529 4.320 3.682 0.000 0.244 500 A CA 0.000 52.050 52.037 0.021 0.000 0.836 500 A CB 0.000 19.055 19.000 0.092 0.000 0.831 500 A HN 0.000 nan 8.150 nan 0.000 0.486