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 1r19_1_C DATA FIRST_RESID 277 DATA SEQUENCE SNVNHLIKVT DQSITEGYDD SDGIIKAHDA ENLIYDVTFE VDDKVKSGXT DATA SEQUENCE MTVNIDKNTV PSDLTDSFAI PKIKDNSXXI IATGTYDNTN KQITYTFXXX DATA SEQUENCE XDKYENIKAH LKLTSYIDKS KVPNNNTKLD VEYKTALSSV NKTITVEYQK DATA SEQUENCE PNENRTANLQ SMFTNIDTKN HTVEQTIYIN PLRYSAKETN VNISGNGDEG DATA SEQUENCE STIIDDSTII KVYKVGDNQN LPDSNRIYDY SEYEDVTNDD YAQLGNNNDV DATA SEQUENCE NINFGNIDSP YIIKVISKYD PNXXXYTTIQ QTVTMQTTIN EYTGEFRTAS DATA SEQUENCE YDNTIAFS 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 277 S HA 0.000 nan 4.470 nan 0.000 0.327 277 S C 0.000 174.644 174.600 0.074 0.000 1.055 277 S CA 0.000 58.231 58.200 0.053 0.000 1.107 277 S CB 0.000 63.223 63.200 0.038 0.000 0.593 278 N N -0.790 117.939 118.700 0.048 0.000 2.492 278 N HA 0.650 5.356 4.740 -0.056 0.000 0.262 278 N C 0.482 176.056 175.510 0.107 0.000 1.202 278 N CA 0.458 53.546 53.050 0.063 0.000 0.926 278 N CB 0.846 39.342 38.487 0.015 0.000 1.078 278 N HN 2.135 nan 8.380 nan 0.000 0.454 279 V N -0.881 119.138 119.914 0.175 0.000 3.166 279 V HA 0.286 4.372 4.120 -0.056 0.000 0.332 279 V C 1.855 178.112 176.094 0.272 0.000 1.434 279 V CA 0.911 63.366 62.300 0.258 0.000 1.121 279 V CB -1.267 30.652 31.823 0.160 0.000 1.062 279 V HN 1.052 nan 8.190 nan 0.000 0.489 280 N N 0.927 119.756 118.700 0.215 0.000 2.091 280 N HA -0.327 4.379 4.740 -0.056 0.000 0.193 280 N C 1.739 177.345 175.510 0.159 0.000 1.021 280 N CA 2.583 55.711 53.050 0.130 0.000 0.862 280 N CB -1.059 37.472 38.487 0.075 0.000 1.018 280 N HN 1.036 nan 8.380 nan 0.000 0.429 281 H N -2.394 116.672 119.070 -0.006 0.000 2.489 281 H HA 0.304 4.826 4.556 -0.057 0.000 0.293 281 H C 2.031 177.355 175.328 -0.007 0.000 1.066 281 H CA 1.164 57.209 56.048 -0.005 0.000 1.305 281 H CB -0.196 29.564 29.762 -0.002 0.000 1.386 281 H HN 0.511 nan 8.280 nan 0.000 0.551 282 L N 1.386 122.381 121.223 -0.380 0.000 2.653 282 L HA 0.591 4.897 4.340 -0.056 0.000 0.232 282 L C 1.077 177.861 176.870 -0.143 0.000 1.169 282 L CA 0.659 55.268 54.840 -0.385 0.000 0.951 282 L CB -1.427 40.398 42.059 -0.390 0.000 1.181 282 L HN 0.548 nan 8.230 nan 0.000 0.460 283 I N -0.658 119.865 120.570 -0.078 0.000 2.436 283 I HA 0.706 4.843 4.170 -0.056 0.000 0.289 283 I C 0.108 176.221 176.117 -0.007 0.000 1.010 283 I CA -1.130 60.138 61.300 -0.052 0.000 1.098 283 I CB 1.280 39.183 38.000 -0.161 0.000 1.266 283 I HN 0.302 nan 8.210 nan 0.000 0.434 284 K N 5.902 126.335 120.400 0.054 0.000 2.357 284 K HA 0.630 4.917 4.320 -0.056 0.000 0.251 284 K C -1.043 175.628 176.600 0.118 0.000 1.069 284 K CA -0.262 56.062 56.287 0.062 0.000 0.994 284 K CB 0.978 33.504 32.500 0.043 0.000 1.411 284 K HN 0.677 nan 8.250 nan 0.000 0.450 285 V N 3.515 123.494 119.914 0.108 0.000 2.529 285 V HA -0.024 4.062 4.120 -0.056 0.000 0.292 285 V C 1.265 177.415 176.094 0.094 0.000 1.028 285 V CA 0.404 62.789 62.300 0.141 0.000 1.074 285 V CB 1.127 33.019 31.823 0.115 0.000 0.958 285 V HN 0.891 nan 8.190 nan 0.000 0.481 286 T N 2.138 116.743 114.554 0.085 0.000 2.969 286 T HA 0.237 4.553 4.350 -0.056 0.000 0.250 286 T C 0.457 175.179 174.700 0.036 0.000 1.021 286 T CA 0.892 63.022 62.100 0.049 0.000 1.003 286 T CB -0.089 68.799 68.868 0.033 0.000 1.040 286 T HN 0.915 nan 8.240 nan 0.000 0.492 287 D N 0.277 120.697 120.400 0.032 0.000 2.671 287 D HA 0.737 5.343 4.640 -0.056 0.000 0.232 287 D C -0.928 175.374 176.300 0.004 0.000 1.114 287 D CA -0.544 53.465 54.000 0.015 0.000 0.858 287 D CB 1.217 42.020 40.800 0.004 0.000 1.544 287 D HN 0.343 nan 8.370 nan 0.000 0.471 288 Q N -0.444 119.364 119.800 0.013 0.000 2.418 288 Q HA 0.572 4.879 4.340 -0.056 0.000 0.240 288 Q C -1.208 174.816 176.000 0.041 0.000 0.859 288 Q CA -0.448 55.377 55.803 0.035 0.000 0.916 288 Q CB 1.750 30.563 28.738 0.126 0.000 1.448 288 Q HN 0.869 nan 8.270 nan 0.000 0.439 289 S N 3.087 118.788 115.700 0.003 0.000 2.532 289 S HA 0.795 5.231 4.470 -0.056 0.000 0.299 289 S C -0.367 174.239 174.600 0.011 0.000 1.105 289 S CA -0.527 57.676 58.200 0.005 0.000 1.018 289 S CB 0.873 64.063 63.200 -0.018 0.000 1.021 289 S HN 0.485 nan 8.310 nan 0.000 0.483 290 I N 3.794 124.361 120.570 -0.005 0.000 2.437 290 I HA 0.303 4.440 4.170 -0.056 0.000 0.279 290 I C -0.400 175.674 176.117 -0.072 0.000 1.028 290 I CA -0.339 60.912 61.300 -0.081 0.000 1.142 290 I CB 1.603 39.547 38.000 -0.094 0.000 1.266 290 I HN 0.534 nan 8.210 nan 0.000 0.461 291 T N 4.111 118.614 114.554 -0.086 0.000 2.940 291 T HA 0.389 4.705 4.350 -0.056 0.000 0.288 291 T C -0.220 174.435 174.700 -0.075 0.000 1.033 291 T CA -0.807 61.257 62.100 -0.060 0.000 1.033 291 T CB 1.809 70.652 68.868 -0.042 0.000 1.079 291 T HN 0.390 nan 8.240 nan 0.000 0.496 292 E N 0.413 120.582 120.200 -0.051 0.000 2.266 292 E HA 0.368 4.684 4.350 -0.056 0.000 0.277 292 E C 1.133 177.700 176.600 -0.055 0.000 1.018 292 E CA -0.547 55.813 56.400 -0.067 0.000 0.840 292 E CB 1.128 30.805 29.700 -0.037 0.000 1.082 292 E HN 0.837 nan 8.360 nan 0.000 0.395 293 G N 2.611 111.330 108.800 -0.135 0.000 2.498 293 G HA2 -0.154 3.772 3.960 -0.056 0.000 0.219 293 G HA3 -0.154 3.772 3.960 -0.056 0.000 0.219 293 G C 0.106 175.139 174.900 0.221 0.000 1.119 293 G CA 0.713 45.768 45.100 -0.076 0.000 0.766 293 G HN 0.456 nan 8.290 nan 0.000 0.552 294 Y N -2.438 117.870 120.300 0.012 0.000 2.524 294 Y HA 0.481 5.000 4.550 -0.051 0.000 0.344 294 Y C 1.314 177.219 175.900 0.008 0.000 1.012 294 Y CA -0.672 57.437 58.100 0.015 0.000 1.068 294 Y CB 1.723 40.199 38.460 0.025 0.000 1.249 294 Y HN 0.045 nan 8.280 nan 0.000 0.468 295 D N -0.262 120.240 120.400 0.170 0.000 2.301 295 D HA 0.012 4.618 4.640 -0.056 0.000 0.206 295 D C 0.951 177.293 176.300 0.071 0.000 0.979 295 D CA 0.945 54.998 54.000 0.088 0.000 0.874 295 D CB -0.318 40.513 40.800 0.051 0.000 0.968 295 D HN 0.766 nan 8.370 nan 0.000 0.510 296 D N 0.146 120.590 120.400 0.074 0.000 2.676 296 D HA 0.432 5.038 4.640 -0.056 0.000 0.239 296 D C 0.661 177.004 176.300 0.072 0.000 1.213 296 D CA 0.570 54.602 54.000 0.054 0.000 0.835 296 D CB -0.843 39.973 40.800 0.027 0.000 1.009 296 D HN 0.662 nan 8.370 nan 0.000 0.479 297 S N -2.421 113.328 115.700 0.082 0.000 2.835 297 S HA 0.440 4.876 4.470 -0.056 0.000 0.140 297 S C -0.506 174.123 174.600 0.049 0.000 1.131 297 S CA 0.236 58.480 58.200 0.073 0.000 1.110 297 S CB -0.394 62.871 63.200 0.109 0.000 1.683 297 S HN 0.619 nan 8.310 nan 0.000 0.473 298 D N 0.219 120.639 120.400 0.034 0.000 2.351 298 D HA 0.561 5.167 4.640 -0.056 0.000 0.251 298 D C 1.454 177.761 176.300 0.011 0.000 1.137 298 D CA -0.045 53.967 54.000 0.021 0.000 0.879 298 D CB 0.116 40.926 40.800 0.018 0.000 1.181 298 D HN 1.893 nan 8.370 nan 0.000 0.448 299 G N 0.624 109.426 108.800 0.003 0.000 2.253 299 G HA2 -0.211 3.715 3.960 -0.056 0.000 0.251 299 G HA3 -0.211 3.715 3.960 -0.056 0.000 0.251 299 G C 0.441 175.335 174.900 -0.011 0.000 0.998 299 G CA 0.441 45.538 45.100 -0.004 0.000 0.621 299 G HN 0.921 nan 8.290 nan 0.000 0.524 300 I N 1.671 122.237 120.570 -0.006 0.000 2.474 300 I HA 0.468 4.605 4.170 -0.056 0.000 0.294 300 I C -0.336 175.770 176.117 -0.018 0.000 1.005 300 I CA -1.181 60.110 61.300 -0.015 0.000 1.113 300 I CB 1.794 39.793 38.000 -0.002 0.000 1.289 300 I HN -0.160 nan 8.210 nan 0.000 0.436 301 I N 5.387 125.932 120.570 -0.041 0.000 2.330 301 I HA 0.149 4.285 4.170 -0.056 0.000 0.286 301 I C 0.881 176.978 176.117 -0.033 0.000 1.025 301 I CA -0.633 60.636 61.300 -0.051 0.000 1.197 301 I CB 1.069 39.033 38.000 -0.059 0.000 1.358 301 I HN 0.668 nan 8.210 nan 0.000 0.467 302 K N 5.128 125.533 120.400 0.008 0.000 2.199 302 K HA 0.406 4.692 4.320 -0.056 0.000 0.226 302 K C 1.405 178.057 176.600 0.085 0.000 1.237 302 K CA 0.539 56.873 56.287 0.079 0.000 1.170 302 K CB -0.795 31.803 32.500 0.164 0.000 1.418 302 K HN 0.792 nan 8.250 nan 0.000 0.255 303 A N 1.108 123.961 122.820 0.055 0.000 1.896 303 A HA -0.267 4.020 4.320 -0.056 0.000 0.220 303 A C 1.992 179.621 177.584 0.075 0.000 1.206 303 A CA 2.019 54.094 52.037 0.064 0.000 0.647 303 A CB -0.599 18.469 19.000 0.113 0.000 0.828 303 A HN 0.870 nan 8.150 nan 0.000 0.455 304 H N -0.725 118.478 119.070 0.222 0.000 2.546 304 H HA -0.013 4.500 4.556 -0.071 0.000 0.277 304 H C 0.545 175.956 175.328 0.138 0.000 1.004 304 H CA 1.204 57.343 56.048 0.150 0.000 1.231 304 H CB -0.015 29.836 29.762 0.149 0.000 1.382 304 H HN 0.450 nan 8.280 nan 0.000 0.580 305 D N -0.032 120.525 120.400 0.261 0.000 2.328 305 D HA 0.213 4.819 4.640 -0.056 0.000 0.221 305 D C 0.973 177.457 176.300 0.307 0.000 1.072 305 D CA 0.576 54.741 54.000 0.274 0.000 0.850 305 D CB 0.168 41.161 40.800 0.321 0.000 0.922 305 D HN 0.277 nan 8.370 nan 0.000 0.516 306 A N 1.034 123.972 122.820 0.197 0.000 2.930 306 A HA -0.262 4.025 4.320 -0.056 0.000 0.273 306 A C 0.440 178.040 177.584 0.028 0.000 1.435 306 A CA 0.614 52.754 52.037 0.172 0.000 0.780 306 A CB -2.339 16.786 19.000 0.208 0.000 1.034 306 A HN 0.311 nan 8.150 nan 0.000 0.562 307 E N 1.029 121.084 120.200 -0.241 0.000 2.105 307 E HA 0.326 4.642 4.350 -0.056 0.000 0.285 307 E C 0.295 176.741 176.600 -0.256 0.000 1.055 307 E CA -0.297 55.669 56.400 -0.725 0.000 0.843 307 E CB 0.322 29.642 29.700 -0.634 0.000 1.067 307 E HN 0.697 nan 8.360 nan 0.000 0.398 308 N N 4.481 123.013 118.700 -0.281 0.000 2.472 308 N HA 0.266 4.972 4.740 -0.056 0.000 0.289 308 N C -0.710 174.619 175.510 -0.302 0.000 1.156 308 N CA -0.584 52.226 53.050 -0.400 0.000 0.940 308 N CB 1.064 39.084 38.487 -0.778 0.000 1.200 308 N HN 0.325 nan 8.380 nan 0.000 0.511 309 L N 0.971 122.031 121.223 -0.271 0.000 2.275 309 L HA 0.450 4.756 4.340 -0.056 0.000 0.288 309 L C -0.042 176.697 176.870 -0.219 0.000 1.046 309 L CA -0.750 53.978 54.840 -0.186 0.000 0.805 309 L CB 0.801 42.808 42.059 -0.087 0.000 1.193 309 L HN 0.412 nan 8.230 nan 0.000 0.426 310 I N 3.579 124.033 120.570 -0.193 0.000 2.297 310 I HA 0.148 4.284 4.170 -0.056 0.000 0.291 310 I C -0.748 175.265 176.117 -0.175 0.000 1.033 310 I CA -0.602 60.601 61.300 -0.163 0.000 1.253 310 I CB 0.528 38.465 38.000 -0.106 0.000 1.396 310 I HN 0.428 nan 8.210 nan 0.000 0.476 311 Y N 6.138 126.217 120.300 -0.369 0.000 2.404 311 Y HA 0.381 4.896 4.550 -0.058 0.000 0.344 311 Y C -0.746 175.020 175.900 -0.223 0.000 0.970 311 Y CA -1.059 56.798 58.100 -0.404 0.000 1.180 311 Y CB 0.562 38.697 38.460 -0.541 0.000 1.138 311 Y HN 0.546 nan 8.280 nan 0.000 0.510 312 D N 4.748 124.849 120.400 -0.498 0.000 2.217 312 D HA 0.510 5.116 4.640 -0.056 0.000 0.243 312 D C -1.301 174.548 176.300 -0.753 0.000 1.054 312 D CA -0.221 53.430 54.000 -0.583 0.000 0.838 312 D CB 2.119 42.785 40.800 -0.224 0.000 1.162 312 D HN 0.391 nan 8.370 nan 0.000 0.472 313 V N 1.569 120.986 119.914 -0.829 0.000 2.888 313 V HA 0.713 4.799 4.120 -0.056 0.000 0.309 313 V C -1.344 174.506 176.094 -0.406 0.000 1.114 313 V CA -0.178 61.819 62.300 -0.506 0.000 0.940 313 V CB 2.330 33.905 31.823 -0.414 0.000 1.021 313 V HN 0.565 nan 8.190 nan 0.000 0.426 314 T N 7.670 122.118 114.554 -0.177 0.000 2.881 314 T HA 0.743 5.059 4.350 -0.056 0.000 0.291 314 T C -0.885 173.771 174.700 -0.074 0.000 0.990 314 T CA -0.115 61.871 62.100 -0.189 0.000 0.976 314 T CB 0.874 69.710 68.868 -0.053 0.000 0.970 314 T HN 0.830 nan 8.240 nan 0.000 0.438 315 F N 0.327 120.255 119.950 -0.037 0.000 2.764 315 F HA 0.898 5.391 4.527 -0.058 0.000 0.347 315 F C -0.438 175.361 175.800 -0.001 0.000 1.151 315 F CA -1.515 56.476 58.000 -0.015 0.000 1.021 315 F CB 1.201 40.194 39.000 -0.012 0.000 1.438 315 F HN 0.284 nan 8.300 nan 0.000 0.516 316 E N 0.368 120.762 120.200 0.322 0.000 2.248 316 E HA 0.664 4.980 4.350 -0.056 0.000 0.267 316 E C -1.155 175.602 176.600 0.262 0.000 0.877 316 E CA -1.015 55.496 56.400 0.185 0.000 0.759 316 E CB 2.497 32.245 29.700 0.081 0.000 1.182 316 E HN 0.867 nan 8.360 nan 0.000 0.418 317 V N 0.830 120.854 119.914 0.182 0.000 2.350 317 V HA 0.477 4.564 4.120 -0.056 0.000 0.276 317 V C 0.184 176.264 176.094 -0.024 0.000 1.028 317 V CA -0.144 62.202 62.300 0.076 0.000 0.860 317 V CB 0.757 32.603 31.823 0.039 0.000 0.990 317 V HN 0.803 nan 8.190 nan 0.000 0.453 318 D N 3.169 123.532 120.400 -0.062 0.000 2.455 318 D HA 0.386 4.993 4.640 -0.056 0.000 0.241 318 D C 1.112 177.358 176.300 -0.089 0.000 1.138 318 D CA 0.698 54.653 54.000 -0.075 0.000 0.877 318 D CB 0.280 41.018 40.800 -0.104 0.000 1.187 318 D HN 1.291 nan 8.370 nan 0.000 0.451 319 D N 0.455 120.816 120.400 -0.064 0.000 2.154 319 D HA -0.225 4.382 4.640 -0.056 0.000 0.190 319 D C 2.421 178.678 176.300 -0.070 0.000 1.003 319 D CA 3.913 57.878 54.000 -0.058 0.000 0.849 319 D CB -1.222 39.555 40.800 -0.039 0.000 0.942 319 D HN 0.952 nan 8.370 nan 0.000 0.446 320 K N -0.482 119.878 120.400 -0.067 0.000 2.189 320 K HA 0.268 4.555 4.320 -0.056 0.000 0.207 320 K C 1.925 178.480 176.600 -0.075 0.000 1.046 320 K CA 1.759 58.010 56.287 -0.060 0.000 0.928 320 K CB -1.991 30.474 32.500 -0.059 0.000 0.720 320 K HN 1.662 nan 8.250 nan 0.000 0.458 321 V N 0.258 120.098 119.914 -0.123 0.000 2.694 321 V HA 0.467 4.553 4.120 -0.056 0.000 0.306 321 V C 0.711 176.711 176.094 -0.155 0.000 1.054 321 V CA 0.764 62.954 62.300 -0.184 0.000 1.161 321 V CB -0.284 31.332 31.823 -0.344 0.000 0.916 321 V HN 0.886 nan 8.190 nan 0.000 0.490 322 K N 2.979 123.312 120.400 -0.112 0.000 2.261 322 K HA 0.830 5.116 4.320 -0.056 0.000 0.242 322 K C 0.308 176.910 176.600 0.003 0.000 1.083 322 K CA 0.106 56.365 56.287 -0.047 0.000 0.880 322 K CB 1.004 33.499 32.500 -0.008 0.000 1.353 322 K HN 0.967 nan 8.250 nan 0.000 0.486 323 S N 0.001 115.728 115.700 0.045 0.000 2.505 323 S HA 0.612 5.048 4.470 -0.056 0.000 0.276 323 S C 0.457 175.121 174.600 0.107 0.000 1.274 323 S CA 0.789 59.048 58.200 0.097 0.000 1.053 323 S CB -0.164 63.082 63.200 0.076 0.000 0.919 323 S HN 1.865 nan 8.310 nan 0.000 0.490 327 M N 1.098 120.785 119.600 0.145 0.000 2.777 327 M HA 0.954 5.401 4.480 -0.056 0.000 0.307 327 M C 0.098 176.432 176.300 0.057 0.000 1.228 327 M CA -0.801 54.556 55.300 0.095 0.000 0.871 327 M CB 2.145 34.777 32.600 0.054 0.000 1.721 327 M HN 0.707 nan 8.290 nan 0.000 0.487 328 T N -0.691 113.882 114.554 0.032 0.000 2.916 328 T HA 0.841 5.158 4.350 -0.056 0.000 0.292 328 T C -1.097 173.635 174.700 0.053 0.000 1.055 328 T CA -0.692 61.447 62.100 0.065 0.000 1.009 328 T CB 1.817 70.705 68.868 0.034 0.000 1.118 328 T HN 0.680 nan 8.240 nan 0.000 0.497 329 V N 1.009 120.995 119.914 0.120 0.000 2.932 329 V HA 0.823 4.909 4.120 -0.056 0.000 0.307 329 V C 0.061 176.219 176.094 0.107 0.000 1.147 329 V CA -0.639 61.742 62.300 0.135 0.000 0.951 329 V CB 1.656 33.610 31.823 0.217 0.000 1.031 329 V HN 1.391 nan 8.190 nan 0.000 0.426 330 N N 0.845 119.569 118.700 0.040 0.000 2.265 330 N HA 0.942 5.649 4.740 -0.056 0.000 0.300 330 N C -0.507 174.920 175.510 -0.139 0.000 1.148 330 N CA 0.155 53.176 53.050 -0.048 0.000 0.772 330 N CB 2.029 40.457 38.487 -0.098 0.000 1.434 330 N HN 1.306 nan 8.380 nan 0.000 0.481 331 I N -0.537 119.924 120.570 -0.182 0.000 2.707 331 I HA 0.714 4.850 4.170 -0.056 0.000 0.309 331 I C 0.412 176.180 176.117 -0.582 0.000 1.001 331 I CA -0.949 60.093 61.300 -0.430 0.000 1.129 331 I CB 1.015 38.958 38.000 -0.094 0.000 1.308 331 I HN 0.927 nan 8.210 nan 0.000 0.466 332 D N 2.973 122.790 120.400 -0.971 0.000 2.493 332 D HA 0.347 4.953 4.640 -0.056 0.000 0.240 332 D C 1.520 177.655 176.300 -0.274 0.000 1.142 332 D CA 1.021 54.680 54.000 -0.569 0.000 0.872 332 D CB 1.133 41.627 40.800 -0.511 0.000 1.173 332 D HN 0.936 nan 8.370 nan 0.000 0.467 333 K N 2.665 122.952 120.400 -0.188 0.000 2.520 333 K HA -0.194 4.093 4.320 -0.056 0.000 0.198 333 K C 0.855 177.414 176.600 -0.068 0.000 1.045 333 K CA 1.791 58.014 56.287 -0.108 0.000 0.934 333 K CB -0.906 31.542 32.500 -0.085 0.000 0.766 333 K HN 0.730 nan 8.250 nan 0.000 0.483 334 N N -0.180 118.475 118.700 -0.075 0.000 2.433 334 N HA 0.126 4.833 4.740 -0.056 0.000 0.270 334 N C -0.336 175.171 175.510 -0.005 0.000 1.354 334 N CA 0.300 53.334 53.050 -0.028 0.000 0.889 334 N CB 1.496 39.969 38.487 -0.023 0.000 1.285 334 N HN 0.509 nan 8.380 nan 0.000 0.503 335 T N -2.669 111.878 114.554 -0.013 0.000 2.838 335 T HA 0.787 5.104 4.350 -0.056 0.000 0.292 335 T C -0.754 173.979 174.700 0.054 0.000 1.113 335 T CA -0.880 61.237 62.100 0.029 0.000 1.008 335 T CB 1.642 70.523 68.868 0.023 0.000 1.259 335 T HN -0.069 nan 8.240 nan 0.000 0.520 336 V N -2.228 117.734 119.914 0.079 0.000 3.012 336 V HA 0.611 4.697 4.120 -0.056 0.000 0.307 336 V C -2.684 173.407 176.094 -0.006 0.000 1.166 336 V CA -2.404 59.937 62.300 0.068 0.000 0.974 336 V CB 1.547 33.421 31.823 0.086 0.000 1.040 336 V HN 0.603 nan 8.190 nan 0.000 0.428 337 P HA -0.029 nan 4.420 nan 0.000 0.216 337 P C 0.486 177.618 177.300 -0.281 0.000 1.150 337 P CA 1.727 64.578 63.100 -0.415 0.000 0.843 337 P CB 0.245 31.338 31.700 -1.012 0.000 0.787 338 S N -2.179 113.374 115.700 -0.245 0.000 2.546 338 S HA 0.283 4.719 4.470 -0.056 0.000 0.272 338 S C 0.156 174.771 174.600 0.024 0.000 1.140 338 S CA -0.617 57.572 58.200 -0.017 0.000 0.920 338 S CB 1.245 64.400 63.200 -0.076 0.000 1.083 338 S HN -0.150 nan 8.310 nan 0.000 0.476 339 D N 3.204 123.560 120.400 -0.074 0.000 2.183 339 D HA 0.116 4.722 4.640 -0.056 0.000 0.205 339 D C 1.458 177.742 176.300 -0.026 0.000 0.962 339 D CA 1.081 55.039 54.000 -0.070 0.000 0.849 339 D CB 0.052 40.730 40.800 -0.204 0.000 0.978 339 D HN 0.566 nan 8.370 nan 0.000 0.488 340 L N -0.753 120.444 121.223 -0.045 0.000 2.416 340 L HA 0.195 4.501 4.340 -0.056 0.000 0.216 340 L C 1.172 178.062 176.870 0.033 0.000 1.098 340 L CA 0.324 55.160 54.840 -0.006 0.000 0.840 340 L CB 0.147 42.183 42.059 -0.039 0.000 0.981 340 L HN 0.024 nan 8.230 nan 0.000 0.462 341 T N -1.468 113.133 114.554 0.078 0.000 2.940 341 T HA 0.463 4.780 4.350 -0.056 0.000 0.288 341 T C 0.369 175.195 174.700 0.209 0.000 1.045 341 T CA 0.418 62.591 62.100 0.122 0.000 1.018 341 T CB 2.027 70.982 68.868 0.145 0.000 1.151 341 T HN 0.190 nan 8.240 nan 0.000 0.529 342 D N 0.223 120.692 120.400 0.115 0.000 2.479 342 D HA 0.345 4.952 4.640 -0.056 0.000 0.221 342 D C 0.715 176.795 176.300 -0.366 0.000 1.104 342 D CA 0.048 54.087 54.000 0.064 0.000 0.849 342 D CB 0.455 41.264 40.800 0.015 0.000 1.072 342 D HN 0.497 nan 8.370 nan 0.000 0.502 343 S N -0.341 115.162 115.700 -0.328 0.000 2.437 343 S HA 0.743 5.180 4.470 -0.056 0.000 0.305 343 S C -1.076 173.277 174.600 -0.413 0.000 1.109 343 S CA -0.584 57.287 58.200 -0.548 0.000 1.099 343 S CB -0.056 62.999 63.200 -0.241 0.000 1.004 343 S HN 0.524 nan 8.310 nan 0.000 0.475 344 F N 1.093 121.014 119.950 -0.048 0.000 2.858 344 F HA 0.805 5.296 4.527 -0.060 0.000 0.319 344 F C -0.853 174.921 175.800 -0.043 0.000 1.166 344 F CA -1.473 56.502 58.000 -0.042 0.000 0.899 344 F CB 0.671 39.638 39.000 -0.054 0.000 1.332 344 F HN 0.561 nan 8.300 nan 0.000 0.461 345 A N 0.698 123.676 122.820 0.264 0.000 2.342 345 A HA 0.835 5.121 4.320 -0.056 0.000 0.323 345 A C -0.371 177.320 177.584 0.179 0.000 1.125 345 A CA -0.308 51.824 52.037 0.158 0.000 0.785 345 A CB 0.584 19.632 19.000 0.081 0.000 1.221 345 A HN 1.956 nan 8.150 nan 0.000 0.463 346 I N 3.069 123.720 120.570 0.135 0.000 2.517 346 I HA 0.512 4.648 4.170 -0.056 0.000 0.285 346 I C -1.214 174.963 176.117 0.100 0.000 1.106 346 I CA -1.711 59.653 61.300 0.106 0.000 1.402 346 I CB -0.810 37.193 38.000 0.005 0.000 1.399 346 I HN 0.729 nan 8.210 nan 0.000 0.535 347 P HA 0.424 nan 4.420 nan 0.000 0.271 347 P C -0.205 177.212 177.300 0.196 0.000 1.238 347 P CA 0.053 63.237 63.100 0.139 0.000 0.794 347 P CB 0.178 31.954 31.700 0.126 0.000 0.959 348 K N -0.347 120.149 120.400 0.160 0.000 2.123 348 K HA 0.653 4.939 4.320 -0.056 0.000 0.259 348 K C 0.273 176.974 176.600 0.170 0.000 0.960 348 K CA -0.317 56.078 56.287 0.181 0.000 0.872 348 K CB 0.432 33.002 32.500 0.116 0.000 1.079 348 K HN 0.628 nan 8.250 nan 0.000 0.440 349 I N 1.335 122.019 120.570 0.191 0.000 2.379 349 I HA 0.694 4.830 4.170 -0.056 0.000 0.290 349 I C 0.589 176.766 176.117 0.100 0.000 1.063 349 I CA -0.083 61.285 61.300 0.113 0.000 1.351 349 I CB -0.511 37.572 38.000 0.139 0.000 1.410 349 I HN 1.167 nan 8.210 nan 0.000 0.505 350 K N 3.366 123.800 120.400 0.056 0.000 2.158 350 K HA 0.951 5.238 4.320 -0.056 0.000 0.243 350 K C 0.006 176.614 176.600 0.013 0.000 1.079 350 K CA 0.192 56.506 56.287 0.045 0.000 0.920 350 K CB -0.123 32.402 32.500 0.041 0.000 1.400 350 K HN 1.797 nan 8.250 nan 0.000 0.561 351 D N -2.035 118.370 120.400 0.008 0.000 2.414 351 D HA 0.473 5.079 4.640 -0.056 0.000 0.241 351 D C 1.113 177.398 176.300 -0.025 0.000 1.008 351 D CA 0.322 54.316 54.000 -0.011 0.000 1.001 351 D CB 0.685 41.485 40.800 0.000 0.000 1.277 351 D HN 0.999 nan 8.370 nan 0.000 0.538 352 N N -1.273 117.404 118.700 -0.038 0.000 2.513 352 N HA 0.369 5.075 4.740 -0.056 0.000 0.187 352 N C 0.964 176.453 175.510 -0.036 0.000 1.056 352 N CA 2.208 55.229 53.050 -0.049 0.000 0.907 352 N CB -0.380 38.078 38.487 -0.049 0.000 0.954 352 N HN 1.310 nan 8.380 nan 0.000 0.445 357 I N 1.271 121.917 120.570 0.127 0.000 2.277 357 I HA 0.810 4.946 4.170 -0.056 0.000 0.243 357 I C 1.260 177.519 176.117 0.237 0.000 1.094 357 I CA 1.885 63.300 61.300 0.193 0.000 1.393 357 I CB -0.522 37.610 38.000 0.220 0.000 1.078 357 I HN 2.855 nan 8.210 nan 0.000 0.417 358 A N -1.495 121.428 122.820 0.171 0.000 2.594 358 A HA 0.790 5.076 4.320 -0.056 0.000 0.296 358 A C -0.147 177.500 177.584 0.105 0.000 1.061 358 A CA 0.269 52.358 52.037 0.086 0.000 0.689 358 A CB -0.216 18.669 19.000 -0.192 0.000 1.280 358 A HN 1.759 nan 8.150 nan 0.000 0.406 359 T N -0.224 114.346 114.554 0.026 0.000 2.934 359 T HA 0.836 5.152 4.350 -0.056 0.000 0.283 359 T C 0.411 174.991 174.700 -0.200 0.000 1.005 359 T CA -0.297 61.787 62.100 -0.027 0.000 1.041 359 T CB 1.260 70.114 68.868 -0.024 0.000 1.042 359 T HN 2.022 nan 8.240 nan 0.000 0.505 360 G N 0.349 108.907 108.800 -0.403 0.000 2.672 360 G HA2 0.704 4.630 3.960 -0.056 0.000 0.292 360 G HA3 0.704 4.630 3.960 -0.056 0.000 0.292 360 G C -0.221 174.453 174.900 -0.376 0.000 1.375 360 G CA 0.149 44.828 45.100 -0.702 0.000 0.890 360 G HN 1.022 nan 8.290 nan 0.000 0.476 361 T N -2.301 112.096 114.554 -0.262 0.000 2.905 361 T HA 0.755 5.071 4.350 -0.056 0.000 0.283 361 T C -1.013 173.720 174.700 0.054 0.000 1.031 361 T CA -0.789 61.269 62.100 -0.069 0.000 1.002 361 T CB 1.970 70.812 68.868 -0.043 0.000 1.200 361 T HN 0.619 nan 8.240 nan 0.000 0.560 362 Y N -1.576 118.714 120.300 -0.017 0.000 2.633 362 Y HA 0.568 5.088 4.550 -0.051 0.000 0.339 362 Y C 0.938 176.855 175.900 0.028 0.000 1.045 362 Y CA 0.311 58.437 58.100 0.043 0.000 1.098 362 Y CB 1.471 40.023 38.460 0.153 0.000 1.296 362 Y HN 0.835 nan 8.280 nan 0.000 0.494 363 D N -0.023 120.097 120.400 -0.465 0.000 2.531 363 D HA 0.068 4.674 4.640 -0.056 0.000 0.263 363 D C 1.059 177.284 176.300 -0.125 0.000 1.057 363 D CA 0.913 54.766 54.000 -0.244 0.000 0.909 363 D CB -0.756 39.885 40.800 -0.264 0.000 1.236 363 D HN 1.191 nan 8.370 nan 0.000 0.494 364 N N -1.728 116.818 118.700 -0.257 0.000 2.857 364 N HA -0.178 4.528 4.740 -0.056 0.000 0.242 364 N C 1.496 177.035 175.510 0.048 0.000 0.983 364 N CA 3.195 56.362 53.050 0.196 0.000 0.934 364 N CB -2.587 36.107 38.487 0.346 0.000 1.115 364 N HN 1.364 nan 8.380 nan 0.000 0.593 365 T N -4.773 109.750 114.554 -0.052 0.000 2.978 365 T HA 0.561 4.877 4.350 -0.056 0.000 0.248 365 T C 1.739 176.399 174.700 -0.067 0.000 1.018 365 T CA 2.243 64.321 62.100 -0.036 0.000 1.026 365 T CB -0.114 68.732 68.868 -0.037 0.000 1.032 365 T HN 1.815 nan 8.240 nan 0.000 0.485 366 N N 0.496 119.118 118.700 -0.130 0.000 2.143 366 N HA 0.380 5.086 4.740 -0.056 0.000 0.229 366 N C 0.576 175.968 175.510 -0.197 0.000 1.294 366 N CA 0.300 53.268 53.050 -0.136 0.000 0.883 366 N CB 0.088 38.502 38.487 -0.121 0.000 1.148 366 N HN 0.244 nan 8.380 nan 0.000 0.511 367 K N -0.033 120.192 120.400 -0.291 0.000 3.490 367 K HA -0.141 4.146 4.320 -0.056 0.000 0.273 367 K C 0.016 176.405 176.600 -0.351 0.000 0.916 367 K CA 1.229 57.307 56.287 -0.349 0.000 0.718 367 K CB -2.089 30.371 32.500 -0.066 0.000 1.477 367 K HN 1.014 nan 8.250 nan 0.000 0.452 368 Q N 0.868 120.369 119.800 -0.500 0.000 2.290 368 Q HA 0.608 4.915 4.340 -0.056 0.000 0.269 368 Q C -0.235 175.652 176.000 -0.188 0.000 1.016 368 Q CA -0.704 54.957 55.803 -0.238 0.000 0.754 368 Q CB 0.964 29.608 28.738 -0.156 0.000 1.247 368 Q HN 0.385 nan 8.270 nan 0.000 0.451 369 I N 1.611 122.197 120.570 0.026 0.000 2.472 369 I HA 0.454 4.590 4.170 -0.056 0.000 0.290 369 I C 0.207 176.379 176.117 0.092 0.000 1.016 369 I CA -0.571 60.796 61.300 0.111 0.000 1.348 369 I CB 2.120 40.297 38.000 0.296 0.000 1.417 369 I HN 0.592 nan 8.210 nan 0.000 0.521 370 T N 5.418 119.948 114.554 -0.039 0.000 2.842 370 T HA 0.385 4.702 4.350 -0.056 0.000 0.308 370 T C -0.759 173.849 174.700 -0.153 0.000 1.041 370 T CA -0.373 61.715 62.100 -0.020 0.000 0.964 370 T CB 0.021 68.868 68.868 -0.035 0.000 0.972 370 T HN 0.122 nan 8.240 nan 0.000 0.460 371 Y N 2.030 122.259 120.300 -0.118 0.000 2.327 371 Y HA 0.390 4.905 4.550 -0.058 0.000 0.336 371 Y C 1.177 176.880 175.900 -0.327 0.000 1.035 371 Y CA -0.675 57.292 58.100 -0.221 0.000 1.165 371 Y CB 0.929 39.207 38.460 -0.305 0.000 1.181 371 Y HN 0.421 nan 8.280 nan 0.000 0.494 372 T N 5.423 119.870 114.554 -0.178 0.000 2.772 372 T HA 0.415 4.732 4.350 -0.056 0.000 0.288 372 T C -0.159 174.480 174.700 -0.101 0.000 0.994 372 T CA -0.679 61.354 62.100 -0.111 0.000 0.951 372 T CB -0.001 68.854 68.868 -0.022 0.000 0.933 372 T HN 0.236 nan 8.240 nan 0.000 0.447 379 K N -0.836 119.572 120.400 0.014 0.000 2.107 379 K HA 0.654 4.940 4.320 -0.056 0.000 0.211 379 K C 1.948 178.553 176.600 0.008 0.000 1.024 379 K CA 1.510 57.805 56.287 0.014 0.000 0.953 379 K CB -1.189 31.323 32.500 0.020 0.000 0.831 379 K HN 1.608 nan 8.250 nan 0.000 0.454 380 Y N -0.082 120.224 120.300 0.011 0.000 2.262 380 Y HA 0.515 5.032 4.550 -0.056 0.000 0.368 380 Y C 0.931 176.831 175.900 -0.000 0.000 1.352 380 Y CA 0.306 58.410 58.100 0.006 0.000 1.760 380 Y CB -0.499 37.966 38.460 0.009 0.000 1.627 380 Y HN 0.956 nan 8.280 nan 0.000 0.606 381 E N -2.462 117.736 120.200 -0.003 0.000 2.460 381 E HA 0.551 4.867 4.350 -0.056 0.000 0.277 381 E C 0.386 176.980 176.600 -0.009 0.000 1.010 381 E CA -0.120 56.275 56.400 -0.010 0.000 0.838 381 E CB -0.071 29.622 29.700 -0.011 0.000 1.448 381 E HN 2.605 nan 8.360 nan 0.000 0.462 382 N N -2.514 116.179 118.700 -0.013 0.000 2.721 382 N HA 0.203 4.910 4.740 -0.056 0.000 0.249 382 N C 0.907 176.412 175.510 -0.008 0.000 1.072 382 N CA 1.237 54.281 53.050 -0.011 0.000 0.710 382 N CB -2.622 35.858 38.487 -0.011 0.000 0.993 382 N HN 2.264 nan 8.380 nan 0.000 0.547 383 I N -2.340 118.227 120.570 -0.004 0.000 2.710 383 I HA 0.745 4.882 4.170 -0.056 0.000 0.286 383 I C 0.862 176.979 176.117 0.001 0.000 1.181 383 I CA 0.473 61.776 61.300 0.005 0.000 1.430 383 I CB -0.090 37.924 38.000 0.023 0.000 1.367 383 I HN 1.707 nan 8.210 nan 0.000 0.577 384 K N 4.574 124.950 120.400 -0.041 0.000 2.535 384 K HA 0.955 5.241 4.320 -0.056 0.000 0.250 384 K C -0.535 175.926 176.600 -0.230 0.000 0.948 384 K CA -0.024 56.187 56.287 -0.128 0.000 0.796 384 K CB 1.182 33.623 32.500 -0.098 0.000 1.216 384 K HN 2.702 nan 8.250 nan 0.000 0.432 385 A N 1.194 123.689 122.820 -0.543 0.000 2.387 385 A HA 0.912 5.199 4.320 -0.056 0.000 0.303 385 A C -0.942 176.292 177.584 -0.583 0.000 1.145 385 A CA -0.601 51.127 52.037 -0.515 0.000 0.801 385 A CB 1.250 19.974 19.000 -0.461 0.000 1.342 385 A HN 1.016 nan 8.150 nan 0.000 0.440 386 H N 0.676 119.506 119.070 -0.400 0.000 2.667 386 H HA 0.622 5.144 4.556 -0.056 0.000 0.353 386 H C -2.034 173.171 175.328 -0.206 0.000 1.072 386 H CA -0.430 55.439 56.048 -0.298 0.000 1.214 386 H CB 1.177 30.819 29.762 -0.201 0.000 1.600 386 H HN 0.530 nan 8.280 nan 0.000 0.527 387 L N 3.917 124.763 121.223 -0.627 0.000 2.342 387 L HA 0.449 4.756 4.340 -0.056 0.000 0.271 387 L C -0.311 176.246 176.870 -0.521 0.000 1.008 387 L CA -0.787 53.823 54.840 -0.382 0.000 0.818 387 L CB 2.078 43.978 42.059 -0.265 0.000 1.296 387 L HN 0.535 nan 8.230 nan 0.000 0.427 388 K N 3.910 124.188 120.400 -0.204 0.000 2.705 388 K HA 0.477 4.764 4.320 -0.056 0.000 0.238 388 K C -1.688 174.882 176.600 -0.051 0.000 0.996 388 K CA -0.391 55.812 56.287 -0.140 0.000 1.007 388 K CB 0.943 33.460 32.500 0.028 0.000 1.206 388 K HN 0.486 nan 8.250 nan 0.000 0.488 389 L N 3.230 124.434 121.223 -0.032 0.000 2.309 389 L HA 0.491 4.797 4.340 -0.056 0.000 0.282 389 L C 0.446 177.319 176.870 0.005 0.000 1.036 389 L CA -0.907 53.965 54.840 0.053 0.000 0.806 389 L CB 1.701 43.875 42.059 0.192 0.000 1.220 389 L HN 0.614 nan 8.230 nan 0.000 0.429 390 T N -0.634 113.892 114.554 -0.047 0.000 2.895 390 T HA 0.704 5.021 4.350 -0.056 0.000 0.283 390 T C -0.157 174.425 174.700 -0.196 0.000 1.014 390 T CA -0.688 61.320 62.100 -0.153 0.000 1.037 390 T CB 1.810 70.568 68.868 -0.184 0.000 1.006 390 T HN 0.684 nan 8.240 nan 0.000 0.468 391 S N 1.385 116.910 115.700 -0.292 0.000 2.556 391 S HA 0.653 5.089 4.470 -0.056 0.000 0.271 391 S C -1.718 172.645 174.600 -0.395 0.000 1.135 391 S CA -1.036 57.026 58.200 -0.230 0.000 0.858 391 S CB 0.852 64.092 63.200 0.068 0.000 1.114 391 S HN 0.739 nan 8.310 nan 0.000 0.468 392 Y N 0.576 120.872 120.300 -0.007 0.000 2.446 392 Y HA 0.656 5.243 4.550 0.061 0.000 0.338 392 Y C 1.173 177.080 175.900 0.010 0.000 1.055 392 Y CA -0.780 57.317 58.100 -0.006 0.000 1.101 392 Y CB 1.114 39.563 38.460 -0.019 0.000 1.221 392 Y HN 0.905 nan 8.280 nan 0.000 0.460 393 I N 1.509 122.185 120.570 0.177 0.000 2.741 393 I HA -0.016 4.120 4.170 -0.056 0.000 0.288 393 I C 0.307 176.494 176.117 0.117 0.000 1.192 393 I CA -0.065 61.302 61.300 0.112 0.000 1.426 393 I CB -0.214 37.842 38.000 0.092 0.000 1.367 393 I HN 0.666 nan 8.210 nan 0.000 0.563 394 D N 4.917 125.369 120.400 0.086 0.000 2.416 394 D HA 0.105 4.711 4.640 -0.056 0.000 0.240 394 D C 1.306 177.653 176.300 0.078 0.000 1.250 394 D CA 0.020 54.067 54.000 0.077 0.000 0.967 394 D CB 0.404 41.240 40.800 0.059 0.000 1.059 394 D HN 0.634 nan 8.370 nan 0.000 0.512 395 K N 1.836 122.280 120.400 0.073 0.000 2.442 395 K HA -0.198 4.088 4.320 -0.056 0.000 0.200 395 K C 2.048 178.671 176.600 0.038 0.000 1.045 395 K CA 1.234 57.554 56.287 0.054 0.000 0.937 395 K CB 0.043 32.529 32.500 -0.024 0.000 0.757 395 K HN 0.440 nan 8.250 nan 0.000 0.474 396 S N 1.797 117.520 115.700 0.038 0.000 2.335 396 S HA -0.162 4.274 4.470 -0.056 0.000 0.217 396 S C 2.294 176.913 174.600 0.030 0.000 1.032 396 S CA 1.875 60.091 58.200 0.026 0.000 0.985 396 S CB -0.493 62.725 63.200 0.030 0.000 0.896 396 S HN 0.314 nan 8.310 nan 0.000 0.445 397 K N 0.666 121.087 120.400 0.036 0.000 2.057 397 K HA 0.350 4.636 4.320 -0.056 0.000 0.206 397 K C 1.001 177.626 176.600 0.042 0.000 1.050 397 K CA 1.398 57.702 56.287 0.029 0.000 0.935 397 K CB -1.024 31.487 32.500 0.019 0.000 0.715 397 K HN 0.531 nan 8.250 nan 0.000 0.439 398 V N 1.895 121.852 119.914 0.073 0.000 2.247 398 V HA 0.181 4.268 4.120 -0.056 0.000 0.262 398 V C -1.903 174.312 176.094 0.201 0.000 1.096 398 V CA -1.224 61.137 62.300 0.101 0.000 0.895 398 V CB 1.008 32.879 31.823 0.080 0.000 1.141 398 V HN 0.324 nan 8.190 nan 0.000 0.478 399 P HA 0.010 nan 4.420 nan 0.000 0.226 399 P C 0.275 177.729 177.300 0.257 0.000 1.161 399 P CA 0.432 63.629 63.100 0.162 0.000 0.804 399 P CB 0.579 32.322 31.700 0.070 0.000 0.829 400 N N 0.623 119.437 118.700 0.191 0.000 2.430 400 N HA 0.179 4.885 4.740 -0.056 0.000 0.292 400 N C 0.070 175.622 175.510 0.069 0.000 1.051 400 N CA -0.636 52.505 53.050 0.152 0.000 0.917 400 N CB 0.510 39.037 38.487 0.066 0.000 1.164 400 N HN -0.084 nan 8.380 nan 0.000 0.484 401 N N 1.280 120.039 118.700 0.099 0.000 2.340 401 N HA -0.072 4.634 4.740 -0.056 0.000 0.236 401 N C 0.293 175.743 175.510 -0.100 0.000 1.296 401 N CA 0.488 53.497 53.050 -0.068 0.000 0.896 401 N CB 0.288 38.817 38.487 0.070 0.000 1.127 401 N HN 0.627 nan 8.380 nan 0.000 0.442 402 N N -0.180 118.434 118.700 -0.143 0.000 2.708 402 N HA -0.206 4.501 4.740 -0.056 0.000 0.249 402 N C -1.238 174.219 175.510 -0.088 0.000 1.097 402 N CA 0.872 53.866 53.050 -0.094 0.000 0.710 402 N CB -1.117 37.344 38.487 -0.043 0.000 1.032 402 N HN 0.564 nan 8.380 nan 0.000 0.551 403 T N 1.249 115.729 114.554 -0.124 0.000 2.749 403 T HA 0.435 4.752 4.350 -0.056 0.000 0.295 403 T C 0.603 175.254 174.700 -0.081 0.000 0.936 403 T CA 0.109 62.157 62.100 -0.086 0.000 1.060 403 T CB 1.383 70.202 68.868 -0.082 0.000 0.904 403 T HN 0.448 nan 8.240 nan 0.000 0.500 404 K N 3.380 123.748 120.400 -0.053 0.000 2.185 404 K HA 0.751 5.038 4.320 -0.056 0.000 0.271 404 K C -0.560 176.018 176.600 -0.037 0.000 1.013 404 K CA -0.433 55.828 56.287 -0.043 0.000 0.943 404 K CB 0.344 32.826 32.500 -0.030 0.000 0.998 404 K HN 0.688 nan 8.250 nan 0.000 0.468 405 L N 1.415 122.619 121.223 -0.032 0.000 2.445 405 L HA 0.364 4.670 4.340 -0.056 0.000 0.262 405 L C -1.159 175.701 176.870 -0.017 0.000 0.974 405 L CA -1.250 53.575 54.840 -0.026 0.000 0.822 405 L CB 2.769 44.811 42.059 -0.028 0.000 1.339 405 L HN 0.692 nan 8.230 nan 0.000 0.409 406 D N 2.582 122.972 120.400 -0.017 0.000 2.557 406 D HA 0.215 4.822 4.640 -0.056 0.000 0.236 406 D C 0.101 176.394 176.300 -0.011 0.000 1.154 406 D CA -0.044 53.950 54.000 -0.010 0.000 0.985 406 D CB 1.043 41.835 40.800 -0.013 0.000 1.010 406 D HN 0.256 nan 8.370 nan 0.000 0.516 407 V N -0.533 119.384 119.914 0.004 0.000 2.843 407 V HA 0.271 4.357 4.120 -0.056 0.000 0.305 407 V C 0.201 176.305 176.094 0.017 0.000 1.065 407 V CA -0.213 62.090 62.300 0.004 0.000 1.116 407 V CB 1.441 33.311 31.823 0.079 0.000 0.968 407 V HN 0.336 nan 8.190 nan 0.000 0.487 408 E N 3.114 123.266 120.200 -0.079 0.000 2.263 408 E HA 0.475 4.792 4.350 -0.056 0.000 0.268 408 E C -2.093 174.344 176.600 -0.272 0.000 0.884 408 E CA -0.744 55.609 56.400 -0.078 0.000 0.766 408 E CB 1.874 31.524 29.700 -0.084 0.000 1.196 408 E HN 0.812 nan 8.360 nan 0.000 0.416 409 Y N 2.248 122.369 120.300 -0.297 0.000 2.429 409 Y HA 0.443 4.955 4.550 -0.064 0.000 0.342 409 Y C -0.367 175.277 175.900 -0.427 0.000 1.004 409 Y CA -0.694 57.076 58.100 -0.550 0.000 1.075 409 Y CB 1.978 39.698 38.460 -1.235 0.000 1.214 409 Y HN 0.307 nan 8.280 nan 0.000 0.455 410 K N 1.396 121.683 120.400 -0.187 0.000 2.427 410 K HA 0.708 4.994 4.320 -0.056 0.000 0.252 410 K C -1.292 175.357 176.600 0.082 0.000 0.931 410 K CA -0.941 55.331 56.287 -0.025 0.000 0.793 410 K CB 2.186 34.663 32.500 -0.038 0.000 1.211 410 K HN 0.444 nan 8.250 nan 0.000 0.426 411 T N 1.828 116.465 114.554 0.138 0.000 2.840 411 T HA 0.587 4.903 4.350 -0.056 0.000 0.287 411 T C 0.167 174.872 174.700 0.008 0.000 0.991 411 T CA 0.281 62.440 62.100 0.099 0.000 0.964 411 T CB 1.437 70.393 68.868 0.146 0.000 0.954 411 T HN 0.891 nan 8.240 nan 0.000 0.438 412 A N 2.190 124.989 122.820 -0.035 0.000 5.295 412 A HA -0.181 4.105 4.320 -0.056 0.000 0.313 412 A C 1.885 179.471 177.584 0.002 0.000 1.912 412 A CA 1.567 53.585 52.037 -0.032 0.000 0.714 412 A CB -1.654 17.301 19.000 -0.075 0.000 1.319 412 A HN 1.730 nan 8.150 nan 0.000 0.375 413 L N -1.207 120.023 121.223 0.012 0.000 2.607 413 L HA 0.665 4.971 4.340 -0.056 0.000 0.228 413 L C 1.086 177.971 176.870 0.024 0.000 1.123 413 L CA 1.893 56.745 54.840 0.021 0.000 0.890 413 L CB -1.070 41.008 42.059 0.033 0.000 1.103 413 L HN 1.038 nan 8.230 nan 0.000 0.468 414 S N -0.784 114.937 115.700 0.034 0.000 2.532 414 S HA 0.811 5.247 4.470 -0.056 0.000 0.301 414 S C 0.199 174.834 174.600 0.058 0.000 1.083 414 S CA 0.105 58.333 58.200 0.046 0.000 1.025 414 S CB 1.851 65.087 63.200 0.060 0.000 1.056 414 S HN 0.897 nan 8.310 nan 0.000 0.494 415 S N 0.573 116.303 115.700 0.050 0.000 2.697 415 S HA 0.878 5.315 4.470 -0.056 0.000 0.289 415 S C -1.211 173.425 174.600 0.060 0.000 1.149 415 S CA -0.818 57.407 58.200 0.043 0.000 0.850 415 S CB 1.641 64.843 63.200 0.003 0.000 1.151 415 S HN 0.742 nan 8.310 nan 0.000 0.491 416 V N 1.238 121.186 119.914 0.057 0.000 2.777 416 V HA 0.640 4.726 4.120 -0.056 0.000 0.306 416 V C -1.929 174.201 176.094 0.060 0.000 1.112 416 V CA -0.514 61.828 62.300 0.071 0.000 0.917 416 V CB 1.924 33.823 31.823 0.126 0.000 1.018 416 V HN 1.064 nan 8.190 nan 0.000 0.426 417 N N 4.173 122.901 118.700 0.046 0.000 2.592 417 N HA 0.778 5.485 4.740 -0.056 0.000 0.292 417 N C -1.291 174.244 175.510 0.042 0.000 1.260 417 N CA -0.880 52.195 53.050 0.042 0.000 0.910 417 N CB 1.510 40.008 38.487 0.019 0.000 1.257 417 N HN 0.760 nan 8.380 nan 0.000 0.569 418 K N -0.418 120.004 120.400 0.037 0.000 2.600 418 K HA 0.270 4.556 4.320 -0.056 0.000 0.262 418 K C -1.796 174.814 176.600 0.018 0.000 0.935 418 K CA -0.406 55.896 56.287 0.025 0.000 0.866 418 K CB 1.147 33.663 32.500 0.025 0.000 1.354 418 K HN 0.531 nan 8.250 nan 0.000 0.419 419 T N 4.991 119.550 114.554 0.008 0.000 2.767 419 T HA 0.529 4.845 4.350 -0.056 0.000 0.288 419 T C -0.046 174.651 174.700 -0.004 0.000 0.963 419 T CA -0.505 61.595 62.100 0.000 0.000 1.019 419 T CB 0.009 68.875 68.868 -0.003 0.000 0.923 419 T HN 0.502 nan 8.240 nan 0.000 0.468 420 I N -0.346 120.219 120.570 -0.010 0.000 3.174 420 I HA 0.784 4.920 4.170 -0.056 0.000 0.313 420 I C -0.919 175.179 176.117 -0.032 0.000 1.155 420 I CA -0.959 60.330 61.300 -0.018 0.000 0.977 420 I CB 2.665 40.654 38.000 -0.018 0.000 1.248 420 I HN 0.299 nan 8.210 nan 0.000 0.453 421 T N 2.665 117.194 114.554 -0.042 0.000 2.812 421 T HA 0.492 4.808 4.350 -0.056 0.000 0.282 421 T C -0.423 174.219 174.700 -0.097 0.000 0.990 421 T CA -0.399 61.662 62.100 -0.064 0.000 0.960 421 T CB 1.745 70.582 68.868 -0.052 0.000 0.948 421 T HN 0.417 nan 8.240 nan 0.000 0.438 422 V N 3.711 123.534 119.914 -0.152 0.000 2.498 422 V HA 0.388 4.474 4.120 -0.056 0.000 0.279 422 V C 0.395 176.284 176.094 -0.340 0.000 1.048 422 V CA -0.409 61.740 62.300 -0.252 0.000 0.967 422 V CB 1.157 32.779 31.823 -0.336 0.000 0.988 422 V HN 0.877 nan 8.190 nan 0.000 0.473 423 E N 4.447 124.468 120.200 -0.298 0.000 2.234 423 E HA 0.461 4.777 4.350 -0.056 0.000 0.266 423 E C -1.707 174.826 176.600 -0.112 0.000 0.877 423 E CA -0.593 55.686 56.400 -0.202 0.000 0.758 423 E CB 1.473 31.145 29.700 -0.047 0.000 1.170 423 E HN 0.653 nan 8.360 nan 0.000 0.415 424 Y N 1.746 122.093 120.300 0.078 0.000 2.534 424 Y HA 0.162 4.679 4.550 -0.054 0.000 0.329 424 Y C 0.835 176.906 175.900 0.284 0.000 1.154 424 Y CA -1.318 56.920 58.100 0.230 0.000 1.192 424 Y CB 1.577 40.169 38.460 0.219 0.000 1.275 424 Y HN 0.556 nan 8.280 nan 0.000 0.491 425 Q N 1.027 121.186 119.800 0.598 0.000 2.524 425 Q HA 0.438 4.745 4.340 -0.056 0.000 0.246 425 Q C -0.934 175.175 176.000 0.182 0.000 1.063 425 Q CA -0.540 55.420 55.803 0.261 0.000 0.945 425 Q CB 0.619 29.429 28.738 0.120 0.000 1.292 425 Q HN 0.607 nan 8.270 nan 0.000 0.518 426 K N 1.693 122.187 120.400 0.156 0.000 2.203 426 K HA 0.515 4.801 4.320 -0.056 0.000 0.251 426 K C -2.660 174.042 176.600 0.169 0.000 0.944 426 K CA -1.865 54.497 56.287 0.125 0.000 0.829 426 K CB 0.747 33.307 32.500 0.100 0.000 1.125 426 K HN 0.721 nan 8.250 nan 0.000 0.430 427 P HA 0.105 nan 4.420 nan 0.000 0.271 427 P C -0.924 176.515 177.300 0.232 0.000 1.233 427 P CA -0.265 62.938 63.100 0.173 0.000 0.789 427 P CB 0.472 32.197 31.700 0.042 0.000 0.951 428 N N -0.199 118.689 118.700 0.314 0.000 2.399 428 N HA 0.310 5.016 4.740 -0.056 0.000 0.295 428 N C -0.363 175.236 175.510 0.148 0.000 1.048 428 N CA -0.595 52.561 53.050 0.177 0.000 0.886 428 N CB 1.264 39.819 38.487 0.113 0.000 1.185 428 N HN 0.461 nan 8.380 nan 0.000 0.487 429 E N 0.544 120.812 120.200 0.114 0.000 2.416 429 E HA 0.431 4.748 4.350 -0.056 0.000 0.273 429 E C -1.445 175.199 176.600 0.073 0.000 0.935 429 E CA -1.008 55.464 56.400 0.120 0.000 0.784 429 E CB 2.103 31.917 29.700 0.190 0.000 1.301 429 E HN 0.403 nan 8.360 nan 0.000 0.454 430 N N 0.818 119.549 118.700 0.053 0.000 2.629 430 N HA 0.200 4.906 4.740 -0.056 0.000 0.277 430 N C -0.677 174.820 175.510 -0.021 0.000 1.188 430 N CA -0.302 52.758 53.050 0.017 0.000 0.835 430 N CB 0.778 39.282 38.487 0.028 0.000 1.420 430 N HN 0.716 nan 8.380 nan 0.000 0.542 431 R N -0.902 119.555 120.500 -0.072 0.000 3.943 431 R HA -0.299 4.007 4.340 -0.056 0.000 0.368 431 R C 1.467 177.614 176.300 -0.255 0.000 0.242 431 R CA 2.820 58.831 56.100 -0.149 0.000 1.197 431 R CB -1.410 28.837 30.300 -0.088 0.000 0.990 431 R HN 0.657 nan 8.270 nan 0.000 0.565 432 T N -1.053 113.399 114.554 -0.171 0.000 3.043 432 T HA 0.399 4.716 4.350 -0.056 0.000 0.263 432 T C 0.845 175.566 174.700 0.035 0.000 1.094 432 T CA 0.482 62.494 62.100 -0.148 0.000 1.127 432 T CB 0.005 68.843 68.868 -0.049 0.000 0.905 432 T HN 0.670 nan 8.240 nan 0.000 0.490 433 A N 2.532 125.377 122.820 0.042 0.000 2.462 433 A HA 0.552 4.838 4.320 -0.056 0.000 0.243 433 A C 0.234 177.890 177.584 0.120 0.000 1.076 433 A CA -0.530 51.553 52.037 0.078 0.000 0.773 433 A CB -0.423 18.617 19.000 0.067 0.000 1.010 433 A HN 0.892 nan 8.150 nan 0.000 0.493 434 N N 0.125 118.891 118.700 0.110 0.000 2.647 434 N HA 0.590 5.296 4.740 -0.056 0.000 0.259 434 N C -1.040 174.494 175.510 0.039 0.000 1.098 434 N CA -0.636 52.483 53.050 0.115 0.000 0.984 434 N CB 1.066 39.666 38.487 0.189 0.000 1.683 434 N HN 0.994 nan 8.380 nan 0.000 0.501 435 L N -2.236 119.007 121.223 0.033 0.000 3.079 435 L HA 0.624 4.931 4.340 -0.056 0.000 0.278 435 L C -2.204 174.549 176.870 -0.195 0.000 1.026 435 L CA -0.997 53.800 54.840 -0.072 0.000 0.963 435 L CB 1.977 43.997 42.059 -0.066 0.000 1.526 435 L HN 0.881 nan 8.230 nan 0.000 0.397 436 Q N 0.519 119.997 119.800 -0.536 0.000 2.527 436 Q HA 0.751 5.057 4.340 -0.056 0.000 0.280 436 Q C -1.575 173.835 176.000 -0.984 0.000 0.977 436 Q CA -0.450 54.502 55.803 -1.417 0.000 0.837 436 Q CB 2.161 30.363 28.738 -0.893 0.000 1.454 436 Q HN 1.011 nan 8.270 nan 0.000 0.387 437 S N 0.709 115.752 115.700 -1.095 0.000 2.720 437 S HA 0.940 5.376 4.470 -0.056 0.000 0.287 437 S C -0.967 173.427 174.600 -0.344 0.000 1.168 437 S CA -0.740 57.178 58.200 -0.471 0.000 0.832 437 S CB 2.231 65.258 63.200 -0.289 0.000 1.166 437 S HN 0.893 nan 8.310 nan 0.000 0.493 438 M N 0.658 120.122 119.600 -0.227 0.000 2.415 438 M HA 0.447 4.893 4.480 -0.056 0.000 0.292 438 M C -2.462 173.841 176.300 0.006 0.000 1.107 438 M CA -0.341 54.870 55.300 -0.148 0.000 0.927 438 M CB 1.054 33.565 32.600 -0.148 0.000 1.808 438 M HN 0.774 nan 8.290 nan 0.000 0.509 439 F N 3.485 123.440 119.950 0.009 0.000 2.466 439 F HA 0.232 4.704 4.527 -0.091 0.000 0.363 439 F C 1.497 177.306 175.800 0.015 0.000 1.109 439 F CA 0.372 58.383 58.000 0.018 0.000 1.161 439 F CB 1.041 40.051 39.000 0.017 0.000 1.117 439 F HN 0.824 nan 8.300 nan 0.000 0.539 440 T N -0.678 114.015 114.554 0.233 0.000 3.031 440 T HA 0.186 4.502 4.350 -0.056 0.000 0.254 440 T C 0.458 175.211 174.700 0.088 0.000 1.060 440 T CA 0.670 62.846 62.100 0.126 0.000 1.135 440 T CB -0.235 68.697 68.868 0.105 0.000 0.896 440 T HN 0.547 nan 8.240 nan 0.000 0.472 441 N N -0.120 118.625 118.700 0.076 0.000 2.446 441 N HA 0.660 5.367 4.740 -0.056 0.000 0.272 441 N C -1.579 173.929 175.510 -0.004 0.000 1.127 441 N CA -0.724 52.349 53.050 0.038 0.000 0.896 441 N CB 1.513 40.032 38.487 0.054 0.000 1.658 441 N HN 0.552 nan 8.380 nan 0.000 0.483 442 I N 0.080 120.643 120.570 -0.013 0.000 2.608 442 I HA 0.545 4.682 4.170 -0.056 0.000 0.295 442 I C -1.487 174.645 176.117 0.025 0.000 1.049 442 I CA -0.583 60.707 61.300 -0.016 0.000 1.063 442 I CB 2.178 40.139 38.000 -0.064 0.000 1.248 442 I HN 0.642 nan 8.210 nan 0.000 0.424 443 D N 5.535 125.966 120.400 0.053 0.000 2.461 443 D HA 0.320 4.926 4.640 -0.056 0.000 0.240 443 D C 0.818 177.122 176.300 0.007 0.000 1.094 443 D CA -0.064 53.949 54.000 0.023 0.000 0.868 443 D CB 2.085 42.886 40.800 0.002 0.000 1.062 443 D HN 0.877 nan 8.370 nan 0.000 0.530 444 T N 1.452 116.002 114.554 -0.006 0.000 3.035 444 T HA -0.099 4.218 4.350 -0.056 0.000 0.268 444 T C 1.726 176.319 174.700 -0.179 0.000 1.109 444 T CA 1.854 63.904 62.100 -0.083 0.000 1.119 444 T CB 0.051 68.892 68.868 -0.044 0.000 0.900 444 T HN 0.390 nan 8.240 nan 0.000 0.503 445 K N 1.570 121.957 120.400 -0.022 0.000 2.067 445 K HA 0.078 4.364 4.320 -0.056 0.000 0.203 445 K C 1.906 178.659 176.600 0.254 0.000 1.048 445 K CA 1.257 57.593 56.287 0.082 0.000 0.954 445 K CB -0.467 32.057 32.500 0.040 0.000 0.737 445 K HN 0.526 nan 8.250 nan 0.000 0.444 446 N N -0.024 118.788 118.700 0.186 0.000 2.236 446 N HA 0.083 4.790 4.740 -0.056 0.000 0.196 446 N C -0.913 174.675 175.510 0.130 0.000 1.114 446 N CA 0.136 53.261 53.050 0.126 0.000 0.859 446 N CB 0.408 38.899 38.487 0.007 0.000 0.982 446 N HN 0.602 nan 8.380 nan 0.000 0.493 447 H N -0.298 118.572 119.070 -0.333 0.000 2.882 447 H HA -0.108 4.416 4.556 -0.053 0.000 0.340 447 H C -0.249 174.559 175.328 -0.867 0.000 1.195 447 H CA 0.597 56.116 56.048 -0.882 0.000 1.152 447 H CB -2.329 26.955 29.762 -0.798 0.000 1.590 447 H HN 0.303 nan 8.280 nan 0.000 0.421 448 T N -1.840 112.512 114.554 -0.337 0.000 3.032 448 T HA 0.658 4.975 4.350 -0.056 0.000 0.312 448 T C -0.221 174.510 174.700 0.051 0.000 1.078 448 T CA -0.342 61.695 62.100 -0.104 0.000 1.028 448 T CB 1.769 70.604 68.868 -0.055 0.000 1.091 448 T HN 0.800 nan 8.240 nan 0.000 0.457 449 V N 0.804 120.765 119.914 0.078 0.000 2.769 449 V HA 0.807 4.893 4.120 -0.056 0.000 0.312 449 V C -0.236 175.875 176.094 0.027 0.000 1.058 449 V CA -0.963 61.313 62.300 -0.041 0.000 0.952 449 V CB 1.636 33.246 31.823 -0.356 0.000 1.019 449 V HN 1.155 nan 8.190 nan 0.000 0.445 450 E N 2.141 122.371 120.200 0.049 0.000 2.151 450 E HA 0.438 4.755 4.350 -0.056 0.000 0.275 450 E C -0.860 175.902 176.600 0.270 0.000 0.936 450 E CA -0.621 55.862 56.400 0.138 0.000 0.777 450 E CB 1.726 31.493 29.700 0.111 0.000 1.108 450 E HN 0.862 nan 8.360 nan 0.000 0.401 451 Q N 3.011 122.963 119.800 0.253 0.000 2.341 451 Q HA 0.284 4.590 4.340 -0.056 0.000 0.268 451 Q C -1.376 174.703 176.000 0.131 0.000 1.013 451 Q CA -0.565 55.385 55.803 0.245 0.000 0.798 451 Q CB 1.629 30.499 28.738 0.220 0.000 1.253 451 Q HN 0.418 nan 8.270 nan 0.000 0.457 452 T N 5.623 120.229 114.554 0.087 0.000 2.738 452 T HA 0.439 4.755 4.350 -0.056 0.000 0.298 452 T C -0.173 174.501 174.700 -0.043 0.000 0.962 452 T CA -0.167 61.958 62.100 0.041 0.000 0.972 452 T CB -0.026 68.853 68.868 0.018 0.000 0.928 452 T HN 0.481 nan 8.240 nan 0.000 0.474 453 I N 2.337 122.891 120.570 -0.027 0.000 2.562 453 I HA 0.577 4.713 4.170 -0.056 0.000 0.301 453 I C -0.079 175.984 176.117 -0.090 0.000 1.003 453 I CA -1.290 59.959 61.300 -0.084 0.000 1.127 453 I CB 1.220 39.199 38.000 -0.035 0.000 1.304 453 I HN 0.665 nan 8.210 nan 0.000 0.446 454 Y N 5.619 125.825 120.300 -0.156 0.000 2.376 454 Y HA 0.667 5.183 4.550 -0.056 0.000 0.326 454 Y C -0.829 174.988 175.900 -0.139 0.000 0.970 454 Y CA -1.147 56.869 58.100 -0.140 0.000 1.248 454 Y CB 0.969 39.325 38.460 -0.174 0.000 1.117 454 Y HN 0.383 nan 8.280 nan 0.000 0.476 455 I N 3.045 123.546 120.570 -0.114 0.000 2.428 455 I HA 0.263 4.399 4.170 -0.056 0.000 0.296 455 I C 0.987 177.047 176.117 -0.094 0.000 0.985 455 I CA -0.651 60.552 61.300 -0.162 0.000 1.260 455 I CB 1.291 39.071 38.000 -0.366 0.000 1.389 455 I HN 0.999 nan 8.210 nan 0.000 0.484 456 N N 5.208 123.861 118.700 -0.078 0.000 2.716 456 N HA -0.123 4.583 4.740 -0.056 0.000 0.250 456 N C -1.569 173.902 175.510 -0.064 0.000 1.033 456 N CA -0.069 52.963 53.050 -0.030 0.000 0.727 456 N CB -0.026 38.471 38.487 0.018 0.000 0.950 456 N HN 0.496 nan 8.380 nan 0.000 0.541 457 P HA -0.144 nan 4.420 nan 0.000 0.222 457 P C 1.242 178.450 177.300 -0.153 0.000 1.147 457 P CA 0.876 63.911 63.100 -0.108 0.000 0.790 457 P CB 0.048 31.686 31.700 -0.103 0.000 0.780 458 L N -1.000 120.079 121.223 -0.240 0.000 2.599 458 L HA 0.151 4.457 4.340 -0.056 0.000 0.230 458 L C 0.753 177.340 176.870 -0.472 0.000 1.141 458 L CA 0.015 54.588 54.840 -0.444 0.000 0.877 458 L CB -0.806 40.762 42.059 -0.818 0.000 1.009 458 L HN -0.092 nan 8.230 nan 0.000 0.447 459 R N -1.061 119.286 120.500 -0.254 0.000 3.333 459 R HA -0.213 4.093 4.340 -0.056 0.000 0.256 459 R C -0.977 175.279 176.300 -0.073 0.000 1.010 459 R CA 0.335 56.357 56.100 -0.130 0.000 0.680 459 R CB -2.275 27.965 30.300 -0.101 0.000 1.102 459 R HN 0.177 nan 8.270 nan 0.000 0.440 460 Y N -0.298 120.011 120.300 0.015 0.000 2.374 460 Y HA 0.275 4.792 4.550 -0.055 0.000 0.322 460 Y C 1.148 177.063 175.900 0.025 0.000 1.275 460 Y CA -1.355 56.755 58.100 0.018 0.000 1.307 460 Y CB 1.345 39.815 38.460 0.016 0.000 1.282 460 Y HN 0.051 nan 8.280 nan 0.000 0.509 461 S N 1.599 117.421 115.700 0.203 0.000 2.681 461 S HA 0.566 5.002 4.470 -0.056 0.000 0.313 461 S C -0.398 174.264 174.600 0.104 0.000 1.137 461 S CA -0.777 57.496 58.200 0.122 0.000 1.045 461 S CB -1.068 62.184 63.200 0.086 0.000 1.208 461 S HN 0.669 nan 8.310 nan 0.000 0.523 462 A N 4.648 127.532 122.820 0.106 0.000 2.350 462 A HA 0.633 4.919 4.320 -0.056 0.000 0.293 462 A C 0.540 178.165 177.584 0.069 0.000 1.231 462 A CA -0.563 51.522 52.037 0.081 0.000 0.883 462 A CB -0.143 18.898 19.000 0.067 0.000 1.133 462 A HN 0.952 nan 8.150 nan 0.000 0.533 463 K N 2.009 122.446 120.400 0.063 0.000 2.130 463 K HA 0.560 4.846 4.320 -0.056 0.000 0.268 463 K C 0.391 177.029 176.600 0.063 0.000 0.983 463 K CA -0.028 56.296 56.287 0.062 0.000 0.893 463 K CB -0.125 32.410 32.500 0.058 0.000 1.066 463 K HN 0.892 nan 8.250 nan 0.000 0.450 464 E N 0.415 120.652 120.200 0.062 0.000 2.539 464 E HA -0.154 4.162 4.350 -0.056 0.000 0.253 464 E C -0.407 176.229 176.600 0.060 0.000 1.145 464 E CA 0.949 57.384 56.400 0.058 0.000 0.738 464 E CB -1.661 28.071 29.700 0.054 0.000 1.308 464 E HN 0.756 nan 8.360 nan 0.000 0.409 465 T N 0.889 115.486 114.554 0.072 0.000 2.908 465 T HA 0.128 4.444 4.350 -0.056 0.000 0.301 465 T C 0.121 174.897 174.700 0.126 0.000 1.019 465 T CA 0.394 62.542 62.100 0.080 0.000 1.152 465 T CB 0.399 69.302 68.868 0.059 0.000 0.966 465 T HN 0.305 nan 8.240 nan 0.000 0.540 466 N N 2.078 120.842 118.700 0.107 0.000 2.336 466 N HA 0.495 5.202 4.740 -0.056 0.000 0.290 466 N C -1.538 174.051 175.510 0.130 0.000 1.058 466 N CA -0.639 52.489 53.050 0.130 0.000 0.865 466 N CB 1.415 39.926 38.487 0.041 0.000 1.581 466 N HN 0.284 nan 8.380 nan 0.000 0.480 467 V N 3.090 123.132 119.914 0.213 0.000 2.513 467 V HA 0.514 4.600 4.120 -0.056 0.000 0.299 467 V C -0.494 175.665 176.094 0.109 0.000 1.035 467 V CA -0.918 61.480 62.300 0.164 0.000 0.889 467 V CB 1.534 33.520 31.823 0.273 0.000 0.988 467 V HN 0.776 nan 8.190 nan 0.000 0.440 468 N N 4.954 123.696 118.700 0.070 0.000 2.399 468 N HA 0.469 5.175 4.740 -0.056 0.000 0.280 468 N C -1.413 174.128 175.510 0.050 0.000 1.008 468 N CA -0.432 52.647 53.050 0.049 0.000 0.894 468 N CB 1.744 40.248 38.487 0.028 0.000 1.273 468 N HN 0.627 nan 8.380 nan 0.000 0.486 469 I N 1.955 122.556 120.570 0.051 0.000 2.330 469 I HA 0.144 4.280 4.170 -0.056 0.000 0.289 469 I C 0.277 176.424 176.117 0.049 0.000 1.001 469 I CA -0.640 60.692 61.300 0.053 0.000 1.193 469 I CB 1.564 39.601 38.000 0.063 0.000 1.345 469 I HN 0.393 nan 8.210 nan 0.000 0.461 470 S N 3.852 119.581 115.700 0.048 0.000 2.437 470 S HA 0.485 4.921 4.470 -0.056 0.000 0.305 470 S C 0.954 175.591 174.600 0.060 0.000 1.109 470 S CA -0.461 57.767 58.200 0.047 0.000 1.099 470 S CB 1.527 64.750 63.200 0.038 0.000 1.004 470 S HN 0.816 nan 8.310 nan 0.000 0.475 471 G N 3.292 112.130 108.800 0.064 0.000 2.813 471 G HA2 0.058 3.984 3.960 -0.056 0.000 0.209 471 G HA3 0.058 3.984 3.960 -0.056 0.000 0.209 471 G C 0.276 175.218 174.900 0.070 0.000 1.150 471 G CA -0.334 44.814 45.100 0.080 0.000 0.785 471 G HN 0.747 nan 8.290 nan 0.000 0.535 472 N N 0.929 119.660 118.700 0.053 0.000 2.415 472 N HA 0.411 5.117 4.740 -0.056 0.000 0.250 472 N C 0.345 175.880 175.510 0.042 0.000 1.127 472 N CA -0.444 52.633 53.050 0.045 0.000 0.945 472 N CB 1.028 39.536 38.487 0.035 0.000 1.196 472 N HN 0.200 nan 8.380 nan 0.000 0.499 473 G N -0.041 108.786 108.800 0.045 0.000 2.537 473 G HA2 0.379 4.306 3.960 -0.056 0.000 0.323 473 G HA3 0.379 4.306 3.960 -0.056 0.000 0.323 473 G C 0.497 175.415 174.900 0.030 0.000 1.207 473 G CA -0.234 44.889 45.100 0.039 0.000 0.976 473 G HN 0.464 nan 8.290 nan 0.000 0.487 474 D N -1.581 118.833 120.400 0.023 0.000 2.201 474 D HA 0.277 4.883 4.640 -0.056 0.000 0.209 474 D C 1.968 178.279 176.300 0.018 0.000 0.961 474 D CA 1.870 55.880 54.000 0.018 0.000 0.861 474 D CB -0.317 40.490 40.800 0.011 0.000 0.997 474 D HN 0.690 nan 8.370 nan 0.000 0.486 475 E N -0.688 119.524 120.200 0.021 0.000 2.290 475 E HA 0.512 4.828 4.350 -0.056 0.000 0.197 475 E C 1.404 178.020 176.600 0.027 0.000 0.948 475 E CA 0.745 57.158 56.400 0.021 0.000 0.895 475 E CB 0.402 30.113 29.700 0.019 0.000 0.865 475 E HN 0.779 nan 8.360 nan 0.000 0.486 476 G N -0.916 107.907 108.800 0.038 0.000 3.022 476 G HA2 0.594 4.520 3.960 -0.056 0.000 0.284 476 G HA3 0.594 4.520 3.960 -0.056 0.000 0.284 476 G C -0.277 174.659 174.900 0.060 0.000 1.375 476 G CA 0.162 45.289 45.100 0.045 0.000 0.902 476 G HN 1.091 nan 8.290 nan 0.000 0.538 477 S N -2.114 113.628 115.700 0.071 0.000 2.627 477 S HA 0.805 5.241 4.470 -0.056 0.000 0.268 477 S C -0.432 174.238 174.600 0.117 0.000 1.130 477 S CA 0.484 58.738 58.200 0.090 0.000 0.819 477 S CB 1.423 64.666 63.200 0.072 0.000 1.100 477 S HN 2.010 nan 8.310 nan 0.000 0.465 478 T N -1.207 113.426 114.554 0.132 0.000 2.590 478 T HA 0.763 5.079 4.350 -0.056 0.000 0.282 478 T C -1.297 173.478 174.700 0.125 0.000 0.989 478 T CA -0.936 61.261 62.100 0.163 0.000 1.091 478 T CB 0.870 69.850 68.868 0.188 0.000 1.460 478 T HN 0.880 nan 8.240 nan 0.000 0.499 479 I N 1.809 122.447 120.570 0.113 0.000 2.493 479 I HA 0.365 4.501 4.170 -0.056 0.000 0.279 479 I C -0.910 175.242 176.117 0.058 0.000 1.045 479 I CA -0.908 60.437 61.300 0.074 0.000 1.106 479 I CB 1.583 39.617 38.000 0.057 0.000 1.216 479 I HN 0.493 nan 8.210 nan 0.000 0.459 480 I N 5.841 126.442 120.570 0.053 0.000 2.291 480 I HA 0.313 4.449 4.170 -0.056 0.000 0.290 480 I C -0.352 175.781 176.117 0.027 0.000 1.050 480 I CA 0.037 61.362 61.300 0.042 0.000 1.245 480 I CB 0.248 38.275 38.000 0.045 0.000 1.405 480 I HN 0.564 nan 8.210 nan 0.000 0.478 481 D N 2.498 122.909 120.400 0.018 0.000 2.596 481 D HA 0.208 4.815 4.640 -0.056 0.000 0.262 481 D C 0.536 176.838 176.300 0.002 0.000 1.210 481 D CA -0.260 53.745 54.000 0.008 0.000 0.873 481 D CB 0.525 41.328 40.800 0.005 0.000 1.408 481 D HN 0.299 nan 8.370 nan 0.000 0.441 482 D N -0.975 119.423 120.400 -0.003 0.000 2.421 482 D HA -0.152 4.455 4.640 -0.056 0.000 0.223 482 D C 1.366 177.661 176.300 -0.009 0.000 0.979 482 D CA 1.980 55.975 54.000 -0.008 0.000 0.959 482 D CB -0.416 40.377 40.800 -0.011 0.000 0.874 482 D HN 0.420 nan 8.370 nan 0.000 0.513 483 S N -1.780 113.916 115.700 -0.007 0.000 2.502 483 S HA 0.120 4.556 4.470 -0.056 0.000 0.215 483 S C 1.146 175.744 174.600 -0.004 0.000 1.009 483 S CA 0.532 58.726 58.200 -0.010 0.000 0.908 483 S CB -0.084 63.108 63.200 -0.014 0.000 0.801 483 S HN 0.305 nan 8.310 nan 0.000 0.505 484 T N 3.797 118.353 114.554 0.004 0.000 2.822 484 T HA 0.202 4.518 4.350 -0.056 0.000 0.288 484 T C 0.050 174.756 174.700 0.010 0.000 0.991 484 T CA 0.428 62.537 62.100 0.014 0.000 1.176 484 T CB -0.257 68.626 68.868 0.024 0.000 0.951 484 T HN 0.326 nan 8.240 nan 0.000 0.526 485 I N 4.828 125.406 120.570 0.012 0.000 2.395 485 I HA 0.380 4.517 4.170 -0.056 0.000 0.289 485 I C 0.267 176.392 176.117 0.013 0.000 1.023 485 I CA -0.238 61.065 61.300 0.006 0.000 1.350 485 I CB 0.670 38.672 38.000 0.004 0.000 1.409 485 I HN 0.447 nan 8.210 nan 0.000 0.507 486 I N 5.892 126.462 120.570 -0.001 0.000 2.499 486 I HA 0.456 4.592 4.170 -0.056 0.000 0.288 486 I C -0.067 176.034 176.117 -0.026 0.000 1.048 486 I CA -0.579 60.724 61.300 0.004 0.000 1.062 486 I CB 1.731 39.732 38.000 0.002 0.000 1.238 486 I HN 0.595 nan 8.210 nan 0.000 0.426 487 K N 4.757 125.148 120.400 -0.015 0.000 2.375 487 K HA 0.898 5.184 4.320 -0.056 0.000 0.249 487 K C -1.412 175.157 176.600 -0.051 0.000 0.942 487 K CA -0.568 55.655 56.287 -0.106 0.000 0.806 487 K CB 2.484 34.916 32.500 -0.113 0.000 1.227 487 K HN 0.350 nan 8.250 nan 0.000 0.430 488 V N 2.821 122.595 119.914 -0.233 0.000 2.623 488 V HA 0.620 4.707 4.120 -0.056 0.000 0.304 488 V C -1.677 174.348 176.094 -0.116 0.000 1.054 488 V CA -0.991 61.309 62.300 0.000 0.000 0.882 488 V CB 1.203 33.060 31.823 0.058 0.000 1.002 488 V HN 0.836 nan 8.190 nan 0.000 0.424 489 Y N 2.218 122.621 120.300 0.172 0.000 2.446 489 Y HA 0.586 5.104 4.550 -0.052 0.000 0.345 489 Y C 0.110 176.101 175.900 0.151 0.000 0.984 489 Y CA -1.256 56.940 58.100 0.161 0.000 1.058 489 Y CB 1.645 40.199 38.460 0.156 0.000 1.220 489 Y HN 0.521 nan 8.280 nan 0.000 0.455 490 K N 1.784 122.318 120.400 0.223 0.000 2.172 490 K HA 0.612 4.899 4.320 -0.056 0.000 0.276 490 K C -1.354 175.198 176.600 -0.080 0.000 1.013 490 K CA -0.507 55.691 56.287 -0.148 0.000 0.913 490 K CB 0.864 33.284 32.500 -0.133 0.000 1.055 490 K HN 0.581 nan 8.250 nan 0.000 0.461 491 V N 4.081 123.858 119.914 -0.229 0.000 2.348 491 V HA 0.236 4.323 4.120 -0.056 0.000 0.270 491 V C 0.894 176.957 176.094 -0.052 0.000 1.037 491 V CA -0.729 61.550 62.300 -0.034 0.000 0.872 491 V CB 0.787 32.571 31.823 -0.064 0.000 1.002 491 V HN 0.974 nan 8.190 nan 0.000 0.464 492 G N 3.091 111.904 108.800 0.022 0.000 2.647 492 G HA2 0.053 3.979 3.960 -0.056 0.000 0.234 492 G HA3 0.053 3.979 3.960 -0.056 0.000 0.234 492 G C 0.587 175.477 174.900 -0.018 0.000 1.252 492 G CA -0.282 44.813 45.100 -0.008 0.000 0.846 492 G HN 0.757 nan 8.290 nan 0.000 0.589 493 D N 0.829 121.215 120.400 -0.022 0.000 2.218 493 D HA -0.139 4.467 4.640 -0.056 0.000 0.204 493 D C 2.382 178.672 176.300 -0.017 0.000 0.976 493 D CA 1.522 55.510 54.000 -0.021 0.000 0.853 493 D CB -0.330 40.461 40.800 -0.015 0.000 0.939 493 D HN 0.582 nan 8.370 nan 0.000 0.481 494 N N 0.545 119.234 118.700 -0.017 0.000 2.467 494 N HA -0.053 4.654 4.740 -0.056 0.000 0.184 494 N C 0.795 176.292 175.510 -0.022 0.000 1.106 494 N CA 0.304 53.342 53.050 -0.021 0.000 0.892 494 N CB -0.307 38.164 38.487 -0.025 0.000 0.969 494 N HN 0.268 nan 8.380 nan 0.000 0.454 495 Q N 0.368 120.161 119.800 -0.011 0.000 2.245 495 Q HA 0.408 4.715 4.340 -0.056 0.000 0.256 495 Q C -1.203 174.815 176.000 0.030 0.000 0.942 495 Q CA -0.845 54.962 55.803 0.006 0.000 0.896 495 Q CB 1.351 30.109 28.738 0.034 0.000 1.272 495 Q HN 0.388 nan 8.270 nan 0.000 0.442 496 N N 2.442 121.162 118.700 0.034 0.000 2.399 496 N HA 0.338 5.044 4.740 -0.056 0.000 0.280 496 N C -0.946 174.596 175.510 0.052 0.000 1.008 496 N CA -0.417 52.650 53.050 0.027 0.000 0.894 496 N CB 1.689 40.181 38.487 0.010 0.000 1.273 496 N HN 0.397 nan 8.380 nan 0.000 0.486 497 L N 3.133 124.373 121.223 0.028 0.000 2.416 497 L HA 0.222 4.529 4.340 -0.056 0.000 0.272 497 L C -1.472 175.398 176.870 0.000 0.000 1.161 497 L CA -1.301 53.540 54.840 0.002 0.000 0.845 497 L CB 0.093 42.112 42.059 -0.066 0.000 1.119 497 L HN 0.269 nan 8.230 nan 0.000 0.464 498 P HA 0.025 nan 4.420 nan 0.000 0.271 498 P C -0.349 176.955 177.300 0.007 0.000 1.233 498 P CA -0.349 62.758 63.100 0.011 0.000 0.764 498 P CB 0.874 32.569 31.700 -0.007 0.000 0.825 499 D N 2.104 122.557 120.400 0.088 0.000 2.239 499 D HA -0.170 4.436 4.640 -0.056 0.000 0.202 499 D C 1.819 178.140 176.300 0.035 0.000 0.993 499 D CA 1.825 55.924 54.000 0.165 0.000 0.874 499 D CB -0.352 40.653 40.800 0.341 0.000 0.922 499 D HN 0.497 nan 8.370 nan 0.000 0.464 500 S N 0.346 115.916 115.700 -0.218 0.000 2.469 500 S HA -0.227 4.209 4.470 -0.056 0.000 0.238 500 S C 1.131 175.511 174.600 -0.367 0.000 0.998 500 S CA 0.878 58.539 58.200 -0.899 0.000 0.957 500 S CB -0.154 62.771 63.200 -0.458 0.000 0.764 500 S HN 0.214 nan 8.310 nan 0.000 0.514 501 N N 1.012 119.600 118.700 -0.187 0.000 2.776 501 N HA -0.194 4.512 4.740 -0.056 0.000 0.249 501 N C -0.315 175.122 175.510 -0.123 0.000 1.111 501 N CA 0.901 53.858 53.050 -0.155 0.000 0.711 501 N CB -1.244 37.115 38.487 -0.214 0.000 1.065 501 N HN 0.826 nan 8.380 nan 0.000 0.556 502 R N 0.734 121.156 120.500 -0.130 0.000 2.510 502 R HA 0.384 4.691 4.340 -0.056 0.000 0.294 502 R C -0.586 175.624 176.300 -0.149 0.000 1.056 502 R CA -0.688 55.345 56.100 -0.110 0.000 0.918 502 R CB 0.537 30.794 30.300 -0.072 0.000 1.187 502 R HN 0.006 nan 8.270 nan 0.000 0.437 503 I N 4.839 125.260 120.570 -0.248 0.000 2.428 503 I HA 0.186 4.323 4.170 -0.056 0.000 0.289 503 I C 1.162 177.094 176.117 -0.308 0.000 1.019 503 I CA 0.286 61.356 61.300 -0.382 0.000 1.351 503 I CB 0.535 38.006 38.000 -0.881 0.000 1.412 503 I HN 0.832 nan 8.210 nan 0.000 0.513 504 Y N 2.547 122.733 120.300 -0.190 0.000 2.442 504 Y HA 0.239 4.756 4.550 -0.056 0.000 0.250 504 Y C 0.437 176.296 175.900 -0.068 0.000 1.113 504 Y CA -0.145 57.898 58.100 -0.094 0.000 1.273 504 Y CB 0.302 38.736 38.460 -0.043 0.000 1.138 504 Y HN 0.566 nan 8.280 nan 0.000 0.522 505 D N -1.279 119.058 120.400 -0.106 0.000 2.411 505 D HA 0.195 4.801 4.640 -0.056 0.000 0.239 505 D C -0.129 176.178 176.300 0.012 0.000 1.307 505 D CA -0.848 53.139 54.000 -0.022 0.000 0.930 505 D CB -0.494 40.294 40.800 -0.020 0.000 1.395 505 D HN 0.298 nan 8.370 nan 0.000 0.536 506 Y N 1.590 121.916 120.300 0.044 0.000 2.403 506 Y HA -0.117 4.398 4.550 -0.060 0.000 0.291 506 Y C 2.742 178.716 175.900 0.123 0.000 1.143 506 Y CA 1.598 59.716 58.100 0.029 0.000 1.257 506 Y CB -0.292 38.052 38.460 -0.194 0.000 0.984 506 Y HN 0.512 nan 8.280 nan 0.000 0.550 507 S N 0.758 116.589 115.700 0.217 0.000 2.387 507 S HA -0.308 4.128 4.470 -0.056 0.000 0.230 507 S C 2.088 176.731 174.600 0.072 0.000 1.035 507 S CA 2.119 60.405 58.200 0.143 0.000 1.014 507 S CB -0.837 62.413 63.200 0.082 0.000 0.836 507 S HN 0.558 nan 8.310 nan 0.000 0.466 508 E N -0.048 120.132 120.200 -0.033 0.000 2.153 508 E HA 0.044 4.360 4.350 -0.056 0.000 0.194 508 E C 0.542 176.972 176.600 -0.284 0.000 0.988 508 E CA 0.936 57.195 56.400 -0.235 0.000 0.811 508 E CB -0.750 28.674 29.700 -0.461 0.000 0.746 508 E HN 0.828 nan 8.360 nan 0.000 0.466 509 Y N -0.098 120.233 120.300 0.052 0.000 2.320 509 Y HA 0.370 4.886 4.550 -0.057 0.000 0.324 509 Y C 0.595 176.611 175.900 0.193 0.000 1.190 509 Y CA -0.904 57.255 58.100 0.098 0.000 1.215 509 Y CB 1.308 39.815 38.460 0.078 0.000 1.221 509 Y HN 0.213 nan 8.280 nan 0.000 0.486 510 E N 2.871 123.258 120.200 0.312 0.000 2.159 510 E HA -0.068 4.248 4.350 -0.056 0.000 0.272 510 E C -0.827 175.922 176.600 0.248 0.000 1.138 510 E CA -0.538 55.993 56.400 0.220 0.000 0.915 510 E CB 0.229 30.007 29.700 0.130 0.000 1.028 510 E HN 0.512 nan 8.360 nan 0.000 0.423 511 D N 4.049 124.566 120.400 0.196 0.000 2.425 511 D HA -0.037 4.570 4.640 -0.056 0.000 0.247 511 D C -0.110 176.163 176.300 -0.045 0.000 1.147 511 D CA 0.079 54.068 54.000 -0.017 0.000 0.879 511 D CB 1.784 42.529 40.800 -0.092 0.000 1.179 511 D HN 0.378 nan 8.370 nan 0.000 0.456 512 V N 3.379 123.233 119.914 -0.101 0.000 3.252 512 V HA 0.101 4.187 4.120 -0.056 0.000 0.320 512 V C 0.096 176.122 176.094 -0.113 0.000 1.459 512 V CA -0.126 62.146 62.300 -0.046 0.000 1.095 512 V CB 0.207 32.073 31.823 0.071 0.000 0.997 512 V HN 0.555 nan 8.190 nan 0.000 0.469 513 T N 2.862 117.301 114.554 -0.191 0.000 2.891 513 T HA 0.009 4.325 4.350 -0.056 0.000 0.296 513 T C 0.245 174.881 174.700 -0.106 0.000 1.025 513 T CA 1.199 63.193 62.100 -0.177 0.000 1.149 513 T CB -0.290 68.447 68.868 -0.219 0.000 1.007 513 T HN 0.665 nan 8.240 nan 0.000 0.528 514 N N 1.308 119.961 118.700 -0.078 0.000 2.751 514 N HA 0.215 4.922 4.740 -0.056 0.000 0.234 514 N C 1.149 176.690 175.510 0.051 0.000 1.403 514 N CA 0.398 53.450 53.050 0.004 0.000 0.747 514 N CB 0.125 38.642 38.487 0.050 0.000 1.326 514 N HN 0.693 nan 8.380 nan 0.000 0.532 515 D N 0.688 121.088 120.400 -0.000 0.000 2.407 515 D HA -0.352 4.255 4.640 -0.056 0.000 0.197 515 D C 1.371 177.671 176.300 0.001 0.000 1.024 515 D CA 2.635 56.630 54.000 -0.009 0.000 0.924 515 D CB -1.242 39.545 40.800 -0.022 0.000 0.888 515 D HN 0.753 nan 8.370 nan 0.000 0.456 516 D N -1.272 119.143 120.400 0.024 0.000 2.133 516 D HA -0.085 4.521 4.640 -0.056 0.000 0.195 516 D C 1.592 177.792 176.300 -0.167 0.000 0.997 516 D CA 1.331 55.282 54.000 -0.081 0.000 0.840 516 D CB -0.909 39.815 40.800 -0.126 0.000 0.947 516 D HN 0.779 nan 8.370 nan 0.000 0.452 517 Y N 0.402 120.629 120.300 -0.123 0.000 2.537 517 Y HA 0.566 5.082 4.550 -0.056 0.000 0.303 517 Y C 1.039 176.842 175.900 -0.162 0.000 1.176 517 Y CA -0.464 57.545 58.100 -0.151 0.000 1.273 517 Y CB -0.442 37.894 38.460 -0.208 0.000 1.110 517 Y HN 0.444 nan 8.280 nan 0.000 0.518 518 A N 0.302 123.118 122.820 -0.007 0.000 2.331 518 A HA 0.845 5.131 4.320 -0.056 0.000 0.320 518 A C -0.382 177.179 177.584 -0.037 0.000 1.138 518 A CA -0.232 51.785 52.037 -0.033 0.000 0.790 518 A CB 0.719 19.699 19.000 -0.034 0.000 1.206 518 A HN 0.267 nan 8.150 nan 0.000 0.470 519 Q N 0.676 120.457 119.800 -0.032 0.000 2.275 519 Q HA 0.684 4.990 4.340 -0.056 0.000 0.258 519 Q C -0.519 175.469 176.000 -0.020 0.000 0.960 519 Q CA -0.221 55.563 55.803 -0.032 0.000 0.801 519 Q CB 0.442 29.155 28.738 -0.041 0.000 1.302 519 Q HN 2.606 nan 8.270 nan 0.000 0.433 520 L N 1.363 122.577 121.223 -0.016 0.000 2.525 520 L HA 0.774 5.080 4.340 -0.056 0.000 0.278 520 L C 1.084 177.950 176.870 -0.008 0.000 1.218 520 L CA 0.517 55.352 54.840 -0.007 0.000 0.878 520 L CB -0.018 42.038 42.059 -0.006 0.000 1.127 520 L HN 1.329 nan 8.230 nan 0.000 0.492 521 G N 0.552 109.351 108.800 -0.002 0.000 2.509 521 G HA2 0.454 4.380 3.960 -0.056 0.000 0.269 521 G HA3 0.454 4.380 3.960 -0.056 0.000 0.269 521 G C 0.850 175.750 174.900 -0.001 0.000 1.416 521 G CA 0.441 45.539 45.100 -0.003 0.000 1.052 521 G HN 1.581 nan 8.290 nan 0.000 0.542 522 N N -2.257 116.443 118.700 -0.001 0.000 2.236 522 N HA 0.298 5.004 4.740 -0.056 0.000 0.196 522 N C 0.924 176.438 175.510 0.006 0.000 1.114 522 N CA 0.827 53.878 53.050 0.001 0.000 0.859 522 N CB -0.174 38.312 38.487 -0.002 0.000 0.982 522 N HN 0.970 nan 8.380 nan 0.000 0.493 523 N N 0.420 119.125 118.700 0.009 0.000 2.644 523 N HA 0.348 5.054 4.740 -0.056 0.000 0.313 523 N C 0.012 175.534 175.510 0.019 0.000 1.863 523 N CA 0.008 53.066 53.050 0.014 0.000 0.918 523 N CB -0.811 37.685 38.487 0.014 0.000 1.320 523 N HN 0.578 nan 8.380 nan 0.000 0.490 524 N N 0.194 118.906 118.700 0.019 0.000 2.754 524 N HA -0.191 4.515 4.740 -0.056 0.000 0.248 524 N C -1.126 174.402 175.510 0.030 0.000 1.093 524 N CA 1.096 54.161 53.050 0.026 0.000 0.699 524 N CB -0.665 37.841 38.487 0.032 0.000 1.016 524 N HN 0.840 nan 8.380 nan 0.000 0.552 525 D N -1.044 119.371 120.400 0.024 0.000 2.732 525 D HA 0.691 5.297 4.640 -0.056 0.000 0.292 525 D C 0.067 176.378 176.300 0.019 0.000 1.135 525 D CA -0.314 53.702 54.000 0.026 0.000 1.071 525 D CB 1.548 42.363 40.800 0.024 0.000 1.457 525 D HN 0.152 nan 8.370 nan 0.000 0.547 526 V N -3.321 116.606 119.914 0.021 0.000 3.049 526 V HA 0.713 4.799 4.120 -0.056 0.000 0.309 526 V C -1.282 174.821 176.094 0.015 0.000 1.148 526 V CA -0.880 61.428 62.300 0.014 0.000 0.990 526 V CB 1.936 33.769 31.823 0.015 0.000 1.039 526 V HN 0.638 nan 8.190 nan 0.000 0.430 527 N N 2.036 120.739 118.700 0.005 0.000 2.269 527 N HA 0.709 5.415 4.740 -0.056 0.000 0.304 527 N C -1.359 174.149 175.510 -0.005 0.000 1.072 527 N CA -0.363 52.692 53.050 0.007 0.000 0.802 527 N CB 2.623 41.107 38.487 -0.005 0.000 1.348 527 N HN 0.771 nan 8.380 nan 0.000 0.484 528 I N 1.637 122.210 120.570 0.005 0.000 2.418 528 I HA 0.189 4.325 4.170 -0.056 0.000 0.287 528 I C -0.286 175.770 176.117 -0.101 0.000 1.008 528 I CA -0.783 60.465 61.300 -0.087 0.000 1.104 528 I CB 1.730 39.651 38.000 -0.131 0.000 1.264 528 I HN 0.347 nan 8.210 nan 0.000 0.438 529 N N 5.305 123.927 118.700 -0.129 0.000 2.420 529 N HA 0.281 4.987 4.740 -0.056 0.000 0.249 529 N C -0.293 175.081 175.510 -0.227 0.000 1.033 529 N CA -0.004 53.013 53.050 -0.055 0.000 0.944 529 N CB 0.446 38.971 38.487 0.065 0.000 1.113 529 N HN 0.375 nan 8.380 nan 0.000 0.502 530 F N 2.379 122.271 119.950 -0.097 0.000 2.693 530 F HA 0.336 4.829 4.527 -0.057 0.000 0.303 530 F C 1.914 177.626 175.800 -0.146 0.000 1.097 530 F CA 0.364 58.240 58.000 -0.206 0.000 1.330 530 F CB -0.153 38.687 39.000 -0.267 0.000 1.067 530 F HN 0.710 nan 8.300 nan 0.000 0.565 531 G N 1.220 110.059 108.800 0.065 0.000 2.602 531 G HA2 -0.367 3.559 3.960 -0.056 0.000 0.317 531 G HA3 -0.367 3.559 3.960 -0.056 0.000 0.317 531 G C -0.005 174.938 174.900 0.071 0.000 1.327 531 G CA 0.022 45.158 45.100 0.060 0.000 0.971 531 G HN 0.452 nan 8.290 nan 0.000 0.540 532 N N 0.347 119.084 118.700 0.062 0.000 2.444 532 N HA 0.519 5.226 4.740 -0.056 0.000 0.271 532 N C 0.195 175.756 175.510 0.085 0.000 1.069 532 N CA 0.260 53.352 53.050 0.069 0.000 0.965 532 N CB 1.135 39.660 38.487 0.063 0.000 1.092 532 N HN 1.012 nan 8.380 nan 0.000 0.476 533 I N 0.176 120.804 120.570 0.097 0.000 2.769 533 I HA 0.367 4.503 4.170 -0.056 0.000 0.298 533 I C -0.655 175.550 176.117 0.146 0.000 1.128 533 I CA -0.932 60.460 61.300 0.153 0.000 1.031 533 I CB 1.954 40.041 38.000 0.144 0.000 1.235 533 I HN 0.738 nan 8.210 nan 0.000 0.423 534 D N 1.137 121.633 120.400 0.161 0.000 2.692 534 D HA 0.445 5.051 4.640 -0.056 0.000 0.290 534 D C -0.367 175.981 176.300 0.080 0.000 1.455 534 D CA 0.113 54.180 54.000 0.112 0.000 0.796 534 D CB 0.642 41.493 40.800 0.086 0.000 1.131 534 D HN 0.497 nan 8.370 nan 0.000 0.467 535 S N 0.152 115.912 115.700 0.101 0.000 2.556 535 S HA 0.648 5.084 4.470 -0.056 0.000 0.271 535 S C -2.806 171.753 174.600 -0.069 0.000 1.135 535 S CA -1.100 57.084 58.200 -0.027 0.000 0.858 535 S CB 2.199 65.334 63.200 -0.108 0.000 1.114 535 S HN -0.102 nan 8.310 nan 0.000 0.468 536 P HA 0.385 nan 4.420 nan 0.000 0.271 536 P C -1.369 175.768 177.300 -0.272 0.000 1.244 536 P CA 0.026 63.063 63.100 -0.105 0.000 0.793 536 P CB 0.222 31.857 31.700 -0.108 0.000 0.984 537 Y N -1.233 119.019 120.300 -0.081 0.000 2.519 537 Y HA 0.453 4.969 4.550 -0.058 0.000 0.336 537 Y C -0.255 175.626 175.900 -0.032 0.000 1.089 537 Y CA -0.619 57.470 58.100 -0.018 0.000 1.025 537 Y CB 1.400 39.858 38.460 -0.004 0.000 1.318 537 Y HN 0.099 nan 8.280 nan 0.000 0.452 538 I N 4.565 125.249 120.570 0.191 0.000 2.378 538 I HA 0.455 4.591 4.170 -0.056 0.000 0.291 538 I C -0.744 175.542 176.117 0.281 0.000 0.992 538 I CA -0.562 60.813 61.300 0.125 0.000 1.154 538 I CB 1.296 39.278 38.000 -0.029 0.000 1.315 538 I HN 0.422 nan 8.210 nan 0.000 0.448 539 I N 6.424 127.113 120.570 0.199 0.000 2.354 539 I HA 0.281 4.418 4.170 -0.056 0.000 0.286 539 I C -0.079 176.141 176.117 0.171 0.000 1.007 539 I CA -0.609 60.819 61.300 0.213 0.000 1.167 539 I CB 1.413 39.523 38.000 0.184 0.000 1.320 539 I HN 0.516 nan 8.210 nan 0.000 0.458 540 K N 6.435 126.949 120.400 0.189 0.000 2.264 540 K HA 0.500 4.786 4.320 -0.056 0.000 0.277 540 K C -1.241 175.416 176.600 0.096 0.000 1.067 540 K CA -0.415 55.952 56.287 0.133 0.000 0.900 540 K CB 1.157 33.689 32.500 0.053 0.000 1.124 540 K HN 0.378 nan 8.250 nan 0.000 0.469 541 V N 7.172 127.147 119.914 0.102 0.000 2.313 541 V HA 0.318 4.404 4.120 -0.056 0.000 0.278 541 V C -0.091 176.060 176.094 0.096 0.000 1.017 541 V CA -0.731 61.623 62.300 0.090 0.000 0.823 541 V CB 0.892 32.774 31.823 0.100 0.000 1.010 541 V HN 0.700 nan 8.190 nan 0.000 0.443 542 I N 5.007 125.618 120.570 0.067 0.000 2.342 542 I HA 0.560 4.696 4.170 -0.056 0.000 0.291 542 I C 0.393 176.544 176.117 0.056 0.000 1.010 542 I CA 0.189 61.526 61.300 0.062 0.000 1.308 542 I CB 1.516 39.538 38.000 0.038 0.000 1.400 542 I HN 0.694 nan 8.210 nan 0.000 0.488 543 S N 3.510 119.251 115.700 0.069 0.000 2.595 543 S HA 0.857 5.293 4.470 -0.056 0.000 0.281 543 S C -0.443 174.186 174.600 0.048 0.000 1.117 543 S CA -0.986 57.252 58.200 0.063 0.000 0.873 543 S CB 1.839 65.097 63.200 0.096 0.000 1.108 543 S HN 0.642 nan 8.310 nan 0.000 0.477 544 K N 0.404 120.817 120.400 0.021 0.000 2.098 544 K HA 0.738 5.024 4.320 -0.056 0.000 0.258 544 K C -0.711 175.913 176.600 0.041 0.000 0.973 544 K CA -0.757 55.505 56.287 -0.043 0.000 0.898 544 K CB 0.433 32.886 32.500 -0.079 0.000 1.057 544 K HN 1.023 nan 8.250 nan 0.000 0.447 545 Y N -1.453 118.877 120.300 0.051 0.000 2.562 545 Y HA 0.565 5.079 4.550 -0.059 0.000 0.343 545 Y C -0.068 175.875 175.900 0.073 0.000 1.025 545 Y CA -1.761 56.367 58.100 0.047 0.000 1.082 545 Y CB 1.573 40.042 38.460 0.016 0.000 1.264 545 Y HN 0.621 nan 8.280 nan 0.000 0.478 546 D N 3.541 124.135 120.400 0.324 0.000 2.349 546 D HA 0.163 4.769 4.640 -0.056 0.000 0.266 546 D C -1.686 174.819 176.300 0.341 0.000 1.293 546 D CA -1.622 52.516 54.000 0.229 0.000 0.926 546 D CB 1.069 41.958 40.800 0.147 0.000 1.090 546 D HN 0.404 nan 8.370 nan 0.000 0.502 547 P HA -0.193 nan 4.420 nan 0.000 0.215 547 P C -0.095 177.362 177.300 0.262 0.000 1.163 547 P CA 1.027 64.394 63.100 0.445 0.000 0.894 547 P CB -0.005 31.876 31.700 0.302 0.000 0.791 553 T N 0.698 115.220 114.554 -0.054 0.000 2.928 553 T HA 0.830 5.146 4.350 -0.056 0.000 0.296 553 T C -0.172 174.463 174.700 -0.109 0.000 1.000 553 T CA -0.031 62.016 62.100 -0.087 0.000 0.989 553 T CB 0.386 69.164 68.868 -0.149 0.000 1.005 553 T HN 2.338 nan 8.240 nan 0.000 0.442 554 T N 2.389 116.900 114.554 -0.072 0.000 2.743 554 T HA 0.675 4.992 4.350 -0.056 0.000 0.293 554 T C 0.045 174.707 174.700 -0.063 0.000 0.945 554 T CA -0.238 61.834 62.100 -0.047 0.000 1.030 554 T CB -0.505 68.358 68.868 -0.007 0.000 0.912 554 T HN 0.611 nan 8.240 nan 0.000 0.483 555 I N 3.551 124.086 120.570 -0.059 0.000 2.537 555 I HA 0.275 4.412 4.170 -0.056 0.000 0.276 555 I C -0.121 176.100 176.117 0.173 0.000 1.063 555 I CA -0.547 60.730 61.300 -0.038 0.000 1.144 555 I CB 1.534 39.372 38.000 -0.271 0.000 1.252 555 I HN 0.637 nan 8.210 nan 0.000 0.480 556 Q N 5.386 125.289 119.800 0.173 0.000 2.337 556 Q HA 0.507 4.814 4.340 -0.056 0.000 0.266 556 Q C -1.181 174.941 176.000 0.203 0.000 1.023 556 Q CA -0.640 55.282 55.803 0.199 0.000 0.829 556 Q CB 2.768 31.566 28.738 0.100 0.000 1.306 556 Q HN 0.545 nan 8.270 nan 0.000 0.449 557 Q N 1.722 121.631 119.800 0.182 0.000 2.304 557 Q HA 0.435 4.741 4.340 -0.056 0.000 0.270 557 Q C -1.633 174.377 176.000 0.017 0.000 1.035 557 Q CA -0.429 55.454 55.803 0.133 0.000 0.781 557 Q CB 2.081 30.967 28.738 0.247 0.000 1.261 557 Q HN 0.550 nan 8.270 nan 0.000 0.444 558 T N 2.802 117.377 114.554 0.035 0.000 2.770 558 T HA 0.483 4.800 4.350 -0.056 0.000 0.283 558 T C -0.605 174.114 174.700 0.032 0.000 0.988 558 T CA -0.504 61.608 62.100 0.021 0.000 0.957 558 T CB 1.129 70.012 68.868 0.025 0.000 0.930 558 T HN 0.367 nan 8.240 nan 0.000 0.443 559 V N 3.425 123.361 119.914 0.036 0.000 2.472 559 V HA 0.669 4.755 4.120 -0.056 0.000 0.290 559 V C 0.172 176.300 176.094 0.057 0.000 1.037 559 V CA -0.671 61.655 62.300 0.043 0.000 0.908 559 V CB 1.691 33.530 31.823 0.026 0.000 0.985 559 V HN 0.992 nan 8.190 nan 0.000 0.454 560 T N 5.527 120.111 114.554 0.050 0.000 3.031 560 T HA 0.412 4.729 4.350 -0.056 0.000 0.305 560 T C -0.550 174.177 174.700 0.045 0.000 0.985 560 T CA -0.287 61.844 62.100 0.051 0.000 1.008 560 T CB 1.243 70.138 68.868 0.044 0.000 1.005 560 T HN 0.668 nan 8.240 nan 0.000 0.444 561 M N 3.877 123.503 119.600 0.044 0.000 2.080 561 M HA 0.384 4.831 4.480 -0.056 0.000 0.350 561 M C -0.330 175.997 176.300 0.046 0.000 1.173 561 M CA -0.453 54.866 55.300 0.031 0.000 1.052 561 M CB 0.866 33.470 32.600 0.006 0.000 1.577 561 M HN 0.607 nan 8.290 nan 0.000 0.455 562 Q N 3.077 122.900 119.800 0.039 0.000 2.245 562 Q HA 0.550 4.856 4.340 -0.056 0.000 0.256 562 Q C -1.317 174.715 176.000 0.053 0.000 0.942 562 Q CA -0.306 55.524 55.803 0.044 0.000 0.896 562 Q CB 1.928 30.644 28.738 -0.036 0.000 1.272 562 Q HN 0.746 nan 8.270 nan 0.000 0.442 563 T N 1.281 115.893 114.554 0.097 0.000 3.012 563 T HA 0.342 4.659 4.350 -0.056 0.000 0.330 563 T C -1.262 173.524 174.700 0.143 0.000 1.321 563 T CA -0.508 61.648 62.100 0.093 0.000 1.067 563 T CB 1.597 70.507 68.868 0.070 0.000 1.235 563 T HN 0.567 nan 8.240 nan 0.000 0.479 564 T N 4.572 119.200 114.554 0.125 0.000 2.817 564 T HA 0.404 4.721 4.350 -0.056 0.000 0.293 564 T C 1.297 176.055 174.700 0.096 0.000 0.964 564 T CA -0.525 61.663 62.100 0.147 0.000 1.085 564 T CB 0.286 69.228 68.868 0.125 0.000 0.921 564 T HN 0.678 nan 8.240 nan 0.000 0.502 565 I N 0.356 120.975 120.570 0.081 0.000 3.856 565 I HA 0.474 4.610 4.170 -0.056 0.000 0.330 565 I C 0.193 176.335 176.117 0.041 0.000 1.546 565 I CA -0.322 61.002 61.300 0.041 0.000 1.132 565 I CB -0.041 37.966 38.000 0.012 0.000 1.157 565 I HN 0.584 nan 8.210 nan 0.000 0.440 566 N N 1.237 119.977 118.700 0.067 0.000 3.211 566 N HA 0.068 4.774 4.740 -0.056 0.000 0.183 566 N C 0.601 176.185 175.510 0.123 0.000 1.447 566 N CA 0.648 53.751 53.050 0.088 0.000 0.840 566 N CB 0.653 39.187 38.487 0.079 0.000 1.611 566 N HN 0.287 nan 8.380 nan 0.000 0.610 567 E N 0.846 121.116 120.200 0.117 0.000 2.452 567 E HA -0.175 4.142 4.350 -0.056 0.000 0.209 567 E C 0.146 176.857 176.600 0.186 0.000 1.228 567 E CA 0.831 57.305 56.400 0.122 0.000 0.968 567 E CB -0.758 28.999 29.700 0.096 0.000 0.947 567 E HN 0.722 nan 8.360 nan 0.000 0.564 568 Y N -2.181 118.132 120.300 0.022 0.000 2.471 568 Y HA 0.432 4.948 4.550 -0.056 0.000 0.249 568 Y C 2.016 177.925 175.900 0.016 0.000 1.116 568 Y CA 0.964 59.074 58.100 0.016 0.000 1.240 568 Y CB 1.675 40.142 38.460 0.011 0.000 1.251 568 Y HN 0.235 nan 8.280 nan 0.000 0.527 569 T N -1.554 113.027 114.554 0.046 0.000 3.732 569 T HA 0.292 4.608 4.350 -0.056 0.000 0.317 569 T C 1.104 175.819 174.700 0.025 0.000 0.896 569 T CA 0.118 62.204 62.100 -0.022 0.000 0.976 569 T CB -0.833 68.030 68.868 -0.008 0.000 1.195 569 T HN 0.307 nan 8.240 nan 0.000 0.594 570 G N 1.119 109.957 108.800 0.065 0.000 2.439 570 G HA2 0.142 4.069 3.960 -0.056 0.000 0.305 570 G HA3 0.142 4.069 3.960 -0.056 0.000 0.305 570 G C 0.250 175.229 174.900 0.132 0.000 0.966 570 G CA 1.158 46.326 45.100 0.113 0.000 0.890 570 G HN 1.639 nan 8.290 nan 0.000 0.513 571 E N -0.326 119.904 120.200 0.050 0.000 2.292 571 E HA 0.511 4.827 4.350 -0.056 0.000 0.265 571 E C 0.211 176.810 176.600 -0.002 0.000 1.093 571 E CA 0.200 56.567 56.400 -0.055 0.000 0.922 571 E CB -0.234 29.433 29.700 -0.054 0.000 1.001 571 E HN 1.363 nan 8.360 nan 0.000 0.444 572 F N 0.140 120.097 119.950 0.011 0.000 2.557 572 F HA 0.907 5.400 4.527 -0.057 0.000 0.336 572 F C 0.164 175.969 175.800 0.008 0.000 1.058 572 F CA -1.800 56.206 58.000 0.011 0.000 0.988 572 F CB 1.637 40.646 39.000 0.014 0.000 1.275 572 F HN 0.362 nan 8.300 nan 0.000 0.488 573 R N -0.763 119.942 120.500 0.342 0.000 2.781 573 R HA 0.733 5.039 4.340 -0.056 0.000 0.269 573 R C -1.561 174.888 176.300 0.249 0.000 1.025 573 R CA -0.866 55.358 56.100 0.208 0.000 0.914 573 R CB 2.413 32.746 30.300 0.055 0.000 1.236 573 R HN 1.008 nan 8.270 nan 0.000 0.465 574 T N -1.745 112.909 114.554 0.167 0.000 2.956 574 T HA 0.796 5.112 4.350 -0.056 0.000 0.312 574 T C -1.239 173.511 174.700 0.084 0.000 1.151 574 T CA -0.916 61.260 62.100 0.126 0.000 1.024 574 T CB 2.001 70.951 68.868 0.137 0.000 1.140 574 T HN 0.627 nan 8.240 nan 0.000 0.473 575 A N 1.671 124.536 122.820 0.074 0.000 2.365 575 A HA 0.875 5.161 4.320 -0.056 0.000 0.318 575 A C -0.193 177.436 177.584 0.075 0.000 1.091 575 A CA -0.785 51.294 52.037 0.071 0.000 0.763 575 A CB 1.612 20.663 19.000 0.084 0.000 1.248 575 A HN 0.864 nan 8.150 nan 0.000 0.442 576 S N -0.001 115.736 115.700 0.062 0.000 2.568 576 S HA 0.751 5.188 4.470 -0.056 0.000 0.293 576 S C -1.603 173.041 174.600 0.074 0.000 1.089 576 S CA -0.256 57.984 58.200 0.067 0.000 0.945 576 S CB 1.206 64.425 63.200 0.032 0.000 1.077 576 S HN 0.584 nan 8.310 nan 0.000 0.485 577 Y N 1.597 121.876 120.300 -0.036 0.000 2.433 577 Y HA 0.426 4.939 4.550 -0.062 0.000 0.337 577 Y C -1.255 174.594 175.900 -0.085 0.000 1.026 577 Y CA -0.661 57.402 58.100 -0.062 0.000 1.037 577 Y CB 1.463 39.879 38.460 -0.073 0.000 1.245 577 Y HN 0.854 nan 8.280 nan 0.000 0.443 578 D N 2.016 122.446 120.400 0.050 0.000 2.552 578 D HA 0.439 5.045 4.640 -0.056 0.000 0.239 578 D C -1.713 174.526 176.300 -0.102 0.000 1.139 578 D CA -0.787 53.196 54.000 -0.028 0.000 0.914 578 D CB 1.497 42.276 40.800 -0.035 0.000 1.461 578 D HN 0.279 nan 8.370 nan 0.000 0.462 579 N N -0.392 118.140 118.700 -0.281 0.000 2.238 579 N HA 0.583 5.290 4.740 -0.056 0.000 0.302 579 N C -1.211 174.161 175.510 -0.229 0.000 1.072 579 N CA -0.520 52.267 53.050 -0.438 0.000 0.792 579 N CB 2.206 40.053 38.487 -1.066 0.000 1.425 579 N HN 0.511 nan 8.380 nan 0.000 0.478 580 T N -0.013 114.561 114.554 0.033 0.000 2.841 580 T HA 0.738 5.054 4.350 -0.056 0.000 0.285 580 T C 0.134 174.991 174.700 0.262 0.000 0.991 580 T CA -0.558 61.667 62.100 0.208 0.000 0.966 580 T CB 1.064 69.988 68.868 0.094 0.000 0.962 580 T HN 0.476 nan 8.240 nan 0.000 0.438 581 I N 0.625 121.340 120.570 0.242 0.000 2.689 581 I HA 0.987 5.124 4.170 -0.056 0.000 0.299 581 I C -0.296 175.815 176.117 -0.011 0.000 1.059 581 I CA -1.856 59.496 61.300 0.088 0.000 1.055 581 I CB 1.093 39.080 38.000 -0.020 0.000 1.243 581 I HN 1.030 nan 8.210 nan 0.000 0.425 582 A N 3.414 126.221 122.820 -0.022 0.000 2.323 582 A HA 0.957 5.244 4.320 -0.056 0.000 0.305 582 A C -0.589 176.962 177.584 -0.056 0.000 1.275 582 A CA -0.101 51.913 52.037 -0.038 0.000 0.804 582 A CB 0.006 19.005 19.000 -0.002 0.000 1.152 582 A HN 2.529 nan 8.150 nan 0.000 0.487 583 F N 0.556 120.445 119.950 -0.101 0.000 2.458 583 F HA 0.899 5.393 4.527 -0.056 0.000 0.336 583 F C 0.346 176.109 175.800 -0.062 0.000 1.114 583 F CA -0.453 57.494 58.000 -0.089 0.000 0.987 583 F CB 0.716 39.630 39.000 -0.144 0.000 1.130 583 F HN 1.277 nan 8.300 nan 0.000 0.458 584 S N 0.000 115.683 115.700 -0.028 0.000 2.498 584 S HA 0.000 4.436 4.470 -0.056 0.000 0.327 584 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 584 S CB 0.000 63.200 63.200 0.000 0.000 0.593 584 S HN 0.000 nan 8.310 nan 0.000 0.517