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 3ffc_1_J DATA FIRST_RESID 2 DATA SEQUENCE MGVAQSPRYK IIEKRQSVAF WcNPISGHAT XXXXXXXLYW YQQILGQGPK DATA SEQUENCE LLIQFQNNGV XXXXVDDSQL PKDRFSAERL XKGVDSTLKI QPAKLEDSAV DATA SEQUENCE YLcASSFTWT SGGATDTQYF GPGTRLTVLE DLKNVFPPEV AVFEPSEAEI DATA SEQUENCE SHTQKATLVc LATGFYPDHV ELSWWVNGKE VHSGVCTDPQ PLKEQPALND DATA SEQUENCE SRYALSSRLR VSATFWQNPR NHFRcQVQFY GLSENDEWTQ DRAKPVTQIV DATA SEQUENCE SAEAWGRAD 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 2 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.257 176.300 -0.072 0.000 1.140 2 M CA 0.000 55.260 55.300 -0.066 0.000 0.988 2 M CB 0.000 32.532 32.600 -0.113 0.000 1.302 3 G N 1.242 109.973 108.800 -0.115 0.000 2.901 3 G HA2 -0.076 3.885 3.960 0.000 0.000 0.654 3 G HA3 -0.076 3.885 3.960 0.000 0.000 0.654 3 G C -0.650 174.184 174.900 -0.111 0.000 1.550 3 G CA -0.355 44.682 45.100 -0.106 0.000 0.978 3 G HN 1.166 nan 8.290 nan 0.000 0.566 4 V N 1.531 121.387 119.914 -0.097 0.000 2.479 4 V HA 0.467 4.587 4.120 0.000 0.000 0.281 4 V C 1.243 177.276 176.094 -0.101 0.000 1.031 4 V CA 0.692 62.918 62.300 -0.124 0.000 1.038 4 V CB 0.580 32.339 31.823 -0.106 0.000 0.981 4 V HN 1.765 nan 8.190 nan 0.000 0.478 5 A N 5.899 128.634 122.820 -0.142 0.000 2.312 5 A HA 0.780 5.100 4.320 0.000 0.000 0.326 5 A C -0.325 177.177 177.584 -0.137 0.000 1.172 5 A CA -0.587 51.410 52.037 -0.065 0.000 0.821 5 A CB 1.031 20.054 19.000 0.038 0.000 1.166 5 A HN 0.809 nan 8.150 nan 0.000 0.493 6 Q N 0.229 120.057 119.800 0.047 0.000 2.421 6 Q HA 0.691 5.031 4.340 0.000 0.000 0.280 6 Q C -1.426 174.782 176.000 0.347 0.000 1.085 6 Q CA -0.701 55.184 55.803 0.136 0.000 0.807 6 Q CB 2.662 31.456 28.738 0.093 0.000 1.405 6 Q HN 0.712 nan 8.270 nan 0.000 0.419 7 S N 1.447 117.448 115.700 0.501 0.000 2.536 7 S HA 0.613 5.084 4.470 0.000 0.000 0.271 7 S C -2.627 172.205 174.600 0.386 0.000 1.134 7 S CA -0.923 57.520 58.200 0.405 0.000 0.897 7 S CB 2.037 65.472 63.200 0.392 0.000 1.094 7 S HN 0.396 nan 8.310 nan 0.000 0.473 8 P HA 0.546 nan 4.420 nan 0.000 0.317 8 P C 0.555 177.922 177.300 0.111 0.000 1.307 8 P CA -0.553 62.654 63.100 0.179 0.000 0.749 8 P CB 0.883 32.672 31.700 0.147 0.000 1.377 9 R N -1.751 118.751 120.500 0.004 0.000 2.090 9 R HA 0.208 4.548 4.340 0.000 0.000 0.219 9 R C 0.046 176.058 176.300 -0.480 0.000 1.100 9 R CA 1.270 57.240 56.100 -0.217 0.000 0.991 9 R CB -0.579 29.575 30.300 -0.243 0.000 0.893 9 R HN 0.460 nan 8.270 nan 0.000 0.443 10 Y N -1.028 119.083 120.300 -0.314 0.000 2.512 10 Y HA 0.519 5.070 4.550 0.000 0.000 0.348 10 Y C -0.711 175.171 175.900 -0.030 0.000 0.990 10 Y CA -1.108 56.799 58.100 -0.321 0.000 1.033 10 Y CB 2.071 40.139 38.460 -0.653 0.000 1.259 10 Y HN -0.265 nan 8.280 nan 0.000 0.461 11 K N 2.108 122.665 120.400 0.261 0.000 2.525 11 K HA 0.653 4.973 4.320 0.000 0.000 0.254 11 K C -2.068 174.725 176.600 0.323 0.000 0.934 11 K CA -0.294 56.150 56.287 0.261 0.000 0.802 11 K CB 1.303 33.922 32.500 0.197 0.000 1.295 11 K HN 0.651 nan 8.250 nan 0.000 0.433 12 I N 6.265 126.970 120.570 0.224 0.000 2.354 12 I HA 0.482 4.653 4.170 0.000 0.000 0.292 12 I C -0.110 176.077 176.117 0.116 0.000 0.989 12 I CA -0.953 60.443 61.300 0.160 0.000 1.188 12 I CB 1.059 39.117 38.000 0.097 0.000 1.342 12 I HN 0.584 nan 8.210 nan 0.000 0.457 13 I N 1.573 122.208 120.570 0.108 0.000 2.785 13 I HA 0.595 4.766 4.170 0.000 0.000 0.302 13 I C -0.520 175.648 176.117 0.085 0.000 1.069 13 I CA -0.833 60.511 61.300 0.074 0.000 1.045 13 I CB 2.091 40.111 38.000 0.033 0.000 1.236 13 I HN 0.510 nan 8.210 nan 0.000 0.429 14 E N 3.230 123.473 120.200 0.072 0.000 2.343 14 E HA 0.159 4.509 4.350 0.000 0.000 0.269 14 E C -0.461 176.173 176.600 0.057 0.000 1.047 14 E CA -0.716 55.727 56.400 0.073 0.000 0.874 14 E CB 1.132 30.871 29.700 0.064 0.000 1.033 14 E HN 0.530 nan 8.360 nan 0.000 0.409 15 K N 2.329 122.767 120.400 0.063 0.000 2.550 15 K HA -0.163 4.157 4.320 0.000 0.000 0.280 15 K C 0.149 176.770 176.600 0.035 0.000 0.987 15 K CA 0.884 57.203 56.287 0.055 0.000 1.048 15 K CB 0.254 32.790 32.500 0.059 0.000 0.879 15 K HN 0.665 nan 8.250 nan 0.000 0.491 16 R N 0.265 120.780 120.500 0.026 0.000 3.590 16 R HA -0.215 4.125 4.340 0.000 0.000 0.463 16 R C 0.065 176.361 176.300 -0.007 0.000 0.657 16 R CA 1.415 57.521 56.100 0.011 0.000 1.512 16 R CB -1.121 29.187 30.300 0.013 0.000 2.154 16 R HN 0.763 nan 8.270 nan 0.000 0.409 17 Q N 0.729 120.525 119.800 -0.007 0.000 2.544 17 Q HA 0.307 4.648 4.340 0.000 0.000 0.194 17 Q C 0.445 176.408 176.000 -0.063 0.000 1.104 17 Q CA 0.551 56.338 55.803 -0.026 0.000 1.131 17 Q CB 0.742 29.472 28.738 -0.014 0.000 1.210 17 Q HN 0.280 nan 8.270 nan 0.000 0.639 18 S N -1.098 114.548 115.700 -0.090 0.000 2.648 18 S HA 0.778 5.248 4.470 0.000 0.000 0.305 18 S C -0.652 173.824 174.600 -0.207 0.000 1.094 18 S CA -0.820 57.290 58.200 -0.151 0.000 0.983 18 S CB 1.530 64.645 63.200 -0.141 0.000 1.101 18 S HN 0.401 nan 8.310 nan 0.000 0.514 19 V N -1.172 118.542 119.914 -0.334 0.000 3.007 19 V HA 0.969 5.090 4.120 0.000 0.000 0.311 19 V C -0.222 175.489 176.094 -0.637 0.000 1.120 19 V CA -0.970 61.024 62.300 -0.510 0.000 0.980 19 V CB 1.087 32.466 31.823 -0.741 0.000 1.033 19 V HN 1.390 nan 8.190 nan 0.000 0.429 20 A N 2.212 124.647 122.820 -0.642 0.000 2.355 20 A HA 0.960 5.280 4.320 0.000 0.000 0.317 20 A C -1.431 175.780 177.584 -0.622 0.000 1.094 20 A CA -0.369 51.352 52.037 -0.527 0.000 0.764 20 A CB 1.134 19.992 19.000 -0.237 0.000 1.230 20 A HN 0.686 nan 8.150 nan 0.000 0.448 21 F N 0.589 120.464 119.950 -0.126 0.000 2.507 21 F HA 0.572 5.099 4.527 0.000 0.000 0.325 21 F C -0.366 175.584 175.800 0.249 0.000 1.116 21 F CA -0.563 57.443 58.000 0.010 0.000 0.930 21 F CB 1.645 40.535 39.000 -0.184 0.000 1.146 21 F HN 0.737 nan 8.300 nan 0.000 0.447 22 W N 4.735 126.273 121.300 0.396 0.000 2.627 22 W HA 0.656 5.317 4.660 0.000 0.000 0.339 22 W C -1.428 175.342 176.519 0.419 0.000 1.058 22 W CA -1.326 56.232 57.345 0.355 0.000 1.223 22 W CB 1.647 31.215 29.460 0.180 0.000 1.389 22 W HN 0.692 nan 8.180 nan 0.000 0.541 23 c N 7.050 125.280 118.600 -0.617 0.000 2.701 23 c HA 0.540 5.110 4.570 0.000 0.000 0.336 23 c C -1.545 171.855 174.090 -1.151 0.000 1.123 23 c CA -0.698 55.172 56.329 -0.765 0.000 1.326 23 c CB 0.867 42.980 42.510 -0.662 0.000 1.833 23 c HN 0.652 nan 8.230 nan 0.000 0.473 24 N N 5.688 123.779 118.700 -1.016 0.000 2.483 24 N HA 0.632 5.373 4.740 0.000 0.000 0.267 24 N C -2.627 172.659 175.510 -0.373 0.000 0.998 24 N CA -1.480 51.170 53.050 -0.667 0.000 0.918 24 N CB 2.421 40.576 38.487 -0.554 0.000 1.215 24 N HN 0.560 nan 8.380 nan 0.000 0.500 25 P HA 0.178 nan 4.420 nan 0.000 0.274 25 P C 0.230 177.388 177.300 -0.237 0.000 1.256 25 P CA -0.288 62.679 63.100 -0.221 0.000 0.795 25 P CB 1.196 32.804 31.700 -0.153 0.000 1.038 26 I N 0.303 120.673 120.570 -0.333 0.000 2.752 26 I HA -0.099 4.071 4.170 0.000 0.000 0.289 26 I C 1.404 177.249 176.117 -0.454 0.000 1.197 26 I CA 0.525 61.514 61.300 -0.518 0.000 1.432 26 I CB -0.216 37.216 38.000 -0.947 0.000 1.359 26 I HN 0.340 nan 8.210 nan 0.000 0.571 27 S N 4.934 120.460 115.700 -0.291 0.000 2.670 27 S HA 0.171 4.641 4.470 0.000 0.000 0.308 27 S C 1.024 175.543 174.600 -0.135 0.000 1.232 27 S CA 0.930 59.032 58.200 -0.162 0.000 1.126 27 S CB -0.360 62.780 63.200 -0.100 0.000 0.897 27 S HN 1.071 nan 8.310 nan 0.000 0.508 28 G N 4.006 112.773 108.800 -0.054 0.000 2.194 28 G HA2 -0.195 3.765 3.960 0.000 0.000 0.236 28 G HA3 -0.195 3.765 3.960 0.000 0.000 0.236 28 G C -0.120 174.851 174.900 0.118 0.000 0.987 28 G CA -0.098 45.031 45.100 0.048 0.000 0.635 28 G HN 0.761 nan 8.290 nan 0.000 0.520 29 H N 0.817 119.791 119.070 -0.161 0.000 2.975 29 H HA 0.556 5.112 4.556 0.000 0.000 0.303 29 H C 1.522 176.814 175.328 -0.060 0.000 1.023 29 H CA 0.421 56.346 56.048 -0.205 0.000 1.473 29 H CB 1.314 30.913 29.762 -0.271 0.000 1.498 29 H HN 0.364 nan 8.280 nan 0.000 0.549 30 A N 3.614 126.497 122.820 0.105 0.000 2.014 30 A HA -0.024 4.296 4.320 0.000 0.000 0.218 30 A C 1.093 178.713 177.584 0.059 0.000 1.163 30 A CA 1.064 53.159 52.037 0.097 0.000 0.652 30 A CB 0.028 19.112 19.000 0.139 0.000 0.808 30 A HN 0.618 nan 8.150 nan 0.000 0.449 40 Y N 2.357 122.540 120.300 -0.194 0.000 2.429 40 Y HA 0.536 5.086 4.550 0.000 0.000 0.342 40 Y C -0.858 174.862 175.900 -0.299 0.000 1.004 40 Y CA -0.461 57.496 58.100 -0.239 0.000 1.075 40 Y CB 1.664 39.960 38.460 -0.274 0.000 1.214 40 Y HN 0.453 nan 8.280 nan 0.000 0.455 41 W N 2.197 123.497 121.300 -0.000 0.000 2.478 41 W HA 0.561 5.221 4.660 0.000 0.000 0.318 41 W C -1.282 175.182 176.519 -0.092 0.000 1.062 41 W CA -0.613 56.766 57.345 0.057 0.000 1.210 41 W CB 1.016 30.548 29.460 0.120 0.000 1.325 41 W HN 0.402 nan 8.180 nan 0.000 0.496 42 Y N 1.343 121.888 120.300 0.407 0.000 2.524 42 Y HA 0.347 4.897 4.550 0.000 0.000 0.344 42 Y C 0.040 176.083 175.900 0.239 0.000 1.012 42 Y CA -1.205 57.057 58.100 0.270 0.000 1.068 42 Y CB 2.066 40.669 38.460 0.238 0.000 1.249 42 Y HN 0.272 nan 8.280 nan 0.000 0.468 43 Q N 2.416 122.374 119.800 0.263 0.000 2.312 43 Q HA 0.354 4.694 4.340 0.000 0.000 0.263 43 Q C -1.478 174.487 176.000 -0.059 0.000 0.995 43 Q CA -0.900 54.889 55.803 -0.024 0.000 0.853 43 Q CB 1.742 30.481 28.738 0.002 0.000 1.300 43 Q HN 0.775 nan 8.270 nan 0.000 0.448 44 Q N 5.085 124.762 119.800 -0.205 0.000 2.401 44 Q HA 0.381 4.722 4.340 0.000 0.000 0.260 44 Q C -1.146 174.754 176.000 -0.166 0.000 1.034 44 Q CA -0.372 55.341 55.803 -0.150 0.000 0.737 44 Q CB 1.021 29.666 28.738 -0.155 0.000 1.227 44 Q HN 0.698 nan 8.270 nan 0.000 0.488 45 I N 3.234 123.740 120.570 -0.105 0.000 2.638 45 I HA 0.054 4.224 4.170 0.000 0.000 0.286 45 I C 0.459 176.546 176.117 -0.051 0.000 1.088 45 I CA -0.552 60.709 61.300 -0.066 0.000 1.397 45 I CB 0.785 38.768 38.000 -0.029 0.000 1.414 45 I HN 0.623 nan 8.210 nan 0.000 0.566 46 L N 5.773 126.979 121.223 -0.028 0.000 2.601 46 L HA 0.103 4.443 4.340 0.000 0.000 0.277 46 L C 1.059 177.920 176.870 -0.015 0.000 1.219 46 L CA 1.227 56.056 54.840 -0.018 0.000 0.915 46 L CB 0.076 42.141 42.059 0.010 0.000 1.160 46 L HN 0.955 nan 8.230 nan 0.000 0.494 47 G N 2.408 111.193 108.800 -0.025 0.000 2.194 47 G HA2 -0.206 3.755 3.960 0.000 0.000 0.236 47 G HA3 -0.206 3.755 3.960 0.000 0.000 0.236 47 G C 0.144 175.025 174.900 -0.031 0.000 0.987 47 G CA 0.217 45.304 45.100 -0.022 0.000 0.635 47 G HN 0.603 nan 8.290 nan 0.000 0.520 48 Q N -0.331 119.443 119.800 -0.042 0.000 2.495 48 Q HA 0.627 4.968 4.340 0.000 0.000 0.283 48 Q C 0.512 176.469 176.000 -0.071 0.000 1.097 48 Q CA -0.583 55.192 55.803 -0.047 0.000 0.836 48 Q CB 1.712 30.430 28.738 -0.035 0.000 1.426 48 Q HN 0.393 nan 8.270 nan 0.000 0.459 49 G N 0.661 109.418 108.800 -0.072 0.000 2.528 49 G HA2 0.501 4.461 3.960 0.000 0.000 0.289 49 G HA3 0.501 4.461 3.960 0.000 0.000 0.289 49 G C -2.526 172.319 174.900 -0.091 0.000 1.192 49 G CA -1.098 43.938 45.100 -0.107 0.000 0.921 49 G HN 0.271 nan 8.290 nan 0.000 0.512 50 P HA 0.226 nan 4.420 nan 0.000 0.271 50 P C -0.578 176.814 177.300 0.154 0.000 1.216 50 P CA -0.130 62.939 63.100 -0.052 0.000 0.776 50 P CB 0.903 32.410 31.700 -0.322 0.000 0.881 51 K N 3.117 123.680 120.400 0.272 0.000 2.376 51 K HA 0.323 4.643 4.320 0.000 0.000 0.257 51 K C -0.739 176.003 176.600 0.236 0.000 0.939 51 K CA -1.106 55.326 56.287 0.241 0.000 0.809 51 K CB 1.155 33.706 32.500 0.085 0.000 1.121 51 K HN 0.314 nan 8.250 nan 0.000 0.425 52 L N 5.553 126.824 121.223 0.081 0.000 2.559 52 L HA -0.033 4.307 4.340 0.000 0.000 0.274 52 L C 0.664 177.445 176.870 -0.148 0.000 1.205 52 L CA 0.697 55.355 54.840 -0.303 0.000 0.907 52 L CB 0.302 42.193 42.059 -0.281 0.000 1.153 52 L HN 0.814 nan 8.230 nan 0.000 0.490 53 L N 5.711 126.859 121.223 -0.126 0.000 2.121 53 L HA 0.281 4.622 4.340 0.000 0.000 0.200 53 L C 0.647 177.462 176.870 -0.090 0.000 1.077 53 L CA 0.520 55.328 54.840 -0.053 0.000 0.766 53 L CB 0.059 42.173 42.059 0.092 0.000 0.931 53 L HN 0.616 nan 8.230 nan 0.000 0.452 54 I N -1.251 119.265 120.570 -0.089 0.000 2.842 54 I HA 0.220 4.390 4.170 0.000 0.000 0.297 54 I C -1.743 174.199 176.117 -0.292 0.000 1.380 54 I CA -0.498 60.676 61.300 -0.208 0.000 1.018 54 I CB 2.451 40.316 38.000 -0.225 0.000 1.311 54 I HN 0.021 nan 8.210 nan 0.000 0.439 55 Q N 5.243 124.744 119.800 -0.498 0.000 2.356 55 Q HA 0.545 4.885 4.340 0.000 0.000 0.270 55 Q C -2.210 173.350 176.000 -0.734 0.000 1.058 55 Q CA -0.592 54.870 55.803 -0.568 0.000 0.802 55 Q CB 2.165 30.582 28.738 -0.535 0.000 1.303 55 Q HN 0.593 nan 8.270 nan 0.000 0.444 56 F N 1.564 121.287 119.950 -0.379 0.000 2.495 56 F HA 0.355 4.882 4.527 0.000 0.000 0.327 56 F C -0.123 175.496 175.800 -0.301 0.000 1.103 56 F CA -0.687 57.153 58.000 -0.267 0.000 0.949 56 F CB 2.204 41.114 39.000 -0.150 0.000 1.142 56 F HN 0.465 nan 8.300 nan 0.000 0.457 57 Q N 4.333 124.132 119.800 -0.002 0.000 2.333 57 Q HA 0.342 4.682 4.340 0.000 0.000 0.265 57 Q C 0.175 176.236 176.000 0.100 0.000 0.989 57 Q CA -0.491 55.347 55.803 0.059 0.000 0.842 57 Q CB 0.861 29.694 28.738 0.159 0.000 1.262 57 Q HN 0.830 nan 8.270 nan 0.000 0.451 58 N N 2.772 121.520 118.700 0.081 0.000 1.111 58 N HA -0.347 4.393 4.740 0.000 0.000 0.131 58 N C 0.290 175.818 175.510 0.030 0.000 0.608 58 N CA 2.033 55.113 53.050 0.050 0.000 0.899 58 N CB -1.096 37.425 38.487 0.057 0.000 1.303 58 N HN 0.945 nan 8.380 nan 0.000 0.543 59 N N 2.080 120.797 118.700 0.029 0.000 2.268 59 N HA 0.136 4.876 4.740 0.000 0.000 0.204 59 N C 0.156 175.725 175.510 0.098 0.000 1.124 59 N CA 0.582 53.633 53.050 0.002 0.000 0.838 59 N CB 0.059 38.534 38.487 -0.019 0.000 0.994 59 N HN 0.525 nan 8.380 nan 0.000 0.489 60 G N 0.047 108.946 108.800 0.164 0.000 2.453 60 G HA2 0.543 4.503 3.960 0.000 0.000 0.323 60 G HA3 0.543 4.503 3.960 0.000 0.000 0.323 60 G C -0.368 174.645 174.900 0.189 0.000 1.198 60 G CA -0.469 44.733 45.100 0.171 0.000 0.959 60 G HN 0.020 nan 8.290 nan 0.000 0.482 67 D N 0.880 121.058 120.400 -0.370 0.000 2.977 67 D HA 0.411 5.052 4.640 0.000 0.000 0.220 67 D C -1.715 174.426 176.300 -0.266 0.000 1.267 67 D CA 0.330 54.171 54.000 -0.266 0.000 0.884 67 D CB 2.551 43.211 40.800 -0.234 0.000 1.667 67 D HN 0.444 nan 8.370 nan 0.000 0.536 68 D N 1.005 121.288 120.400 -0.196 0.000 2.651 68 D HA -0.003 4.637 4.640 0.000 0.000 0.280 68 D C 1.265 177.496 176.300 -0.115 0.000 1.496 68 D CA -0.143 53.755 54.000 -0.170 0.000 0.792 68 D CB -0.100 40.596 40.800 -0.172 0.000 1.144 68 D HN 0.199 nan 8.370 nan 0.000 0.470 69 S N 0.524 116.162 115.700 -0.103 0.000 2.402 69 S HA -0.294 4.176 4.470 0.000 0.000 0.233 69 S C 1.389 175.944 174.600 -0.075 0.000 1.030 69 S CA 1.066 59.221 58.200 -0.075 0.000 1.003 69 S CB -0.580 62.582 63.200 -0.064 0.000 0.813 69 S HN 0.405 nan 8.310 nan 0.000 0.477 70 Q N 0.306 120.052 119.800 -0.090 0.000 2.189 70 Q HA 0.415 4.755 4.340 0.000 0.000 0.221 70 Q C -0.524 175.396 176.000 -0.134 0.000 0.848 70 Q CA -0.209 55.535 55.803 -0.097 0.000 1.007 70 Q CB 0.329 29.016 28.738 -0.086 0.000 1.116 70 Q HN 0.469 nan 8.270 nan 0.000 0.481 71 L N 3.265 124.417 121.223 -0.119 0.000 2.312 71 L HA 0.255 4.596 4.340 0.000 0.000 0.287 71 L C -2.123 174.667 176.870 -0.132 0.000 1.091 71 L CA -1.793 52.970 54.840 -0.128 0.000 0.846 71 L CB 0.681 42.713 42.059 -0.045 0.000 1.219 71 L HN -0.122 nan 8.230 nan 0.000 0.439 72 P HA -0.135 nan 4.420 nan 0.000 0.235 72 P C 0.385 177.692 177.300 0.013 0.000 1.080 72 P CA 0.217 63.216 63.100 -0.168 0.000 1.096 72 P CB -0.040 31.453 31.700 -0.344 0.000 1.085 73 K N 4.492 124.894 120.400 0.003 0.000 2.387 73 K HA -0.286 4.035 4.320 0.000 0.000 0.175 73 K C 0.333 176.968 176.600 0.058 0.000 0.685 73 K CA 2.673 58.976 56.287 0.026 0.000 0.957 73 K CB -1.803 30.709 32.500 0.020 0.000 0.476 73 K HN 0.472 nan 8.250 nan 0.000 0.940 74 D N 0.637 121.078 120.400 0.067 0.000 3.010 74 D HA 0.299 4.939 4.640 0.000 0.000 0.347 74 D C 0.778 177.126 176.300 0.079 0.000 1.340 74 D CA -0.490 53.548 54.000 0.063 0.000 0.858 74 D CB 0.484 41.306 40.800 0.036 0.000 1.111 74 D HN 0.526 nan 8.370 nan 0.000 0.482 75 R N -0.773 119.815 120.500 0.147 0.000 2.470 75 R HA 0.221 4.561 4.340 0.000 0.000 0.210 75 R C -0.240 176.106 176.300 0.077 0.000 0.873 75 R CA -0.065 56.110 56.100 0.125 0.000 1.015 75 R CB 0.714 31.134 30.300 0.201 0.000 1.348 75 R HN -0.000 nan 8.270 nan 0.000 0.650 76 F N 1.305 121.239 119.950 -0.027 0.000 2.422 76 F HA 0.419 4.947 4.527 0.000 0.000 0.333 76 F C 0.504 176.273 175.800 -0.051 0.000 1.095 76 F CA -0.504 57.468 58.000 -0.048 0.000 1.038 76 F CB 1.911 40.892 39.000 -0.031 0.000 1.156 76 F HN -0.118 nan 8.300 nan 0.000 0.483 77 S N 1.491 117.227 115.700 0.060 0.000 2.588 77 S HA 0.955 5.425 4.470 0.000 0.000 0.269 77 S C -1.441 173.161 174.600 0.004 0.000 1.157 77 S CA -0.691 57.532 58.200 0.039 0.000 0.824 77 S CB 1.768 64.975 63.200 0.013 0.000 1.126 77 S HN 1.195 nan 8.310 nan 0.000 0.464 78 A N 0.664 123.532 122.820 0.079 0.000 2.547 78 A HA 0.851 5.171 4.320 0.000 0.000 0.297 78 A C -1.186 176.573 177.584 0.292 0.000 1.056 78 A CA -0.477 51.651 52.037 0.152 0.000 0.688 78 A CB 1.724 20.867 19.000 0.238 0.000 1.282 78 A HN 0.898 nan 8.150 nan 0.000 0.400 79 E N 0.380 120.672 120.200 0.153 0.000 2.308 79 E HA 0.508 4.858 4.350 0.000 0.000 0.275 79 E C -1.055 175.399 176.600 -0.243 0.000 0.890 79 E CA -0.562 55.843 56.400 0.010 0.000 0.754 79 E CB 1.934 31.649 29.700 0.025 0.000 1.207 79 E HN 0.590 nan 8.360 nan 0.000 0.426 80 R N 5.102 125.273 120.500 -0.549 0.000 2.748 80 R HA 0.197 4.537 4.340 0.000 0.000 0.283 80 R C -0.331 175.808 176.300 -0.268 0.000 1.507 80 R CA -0.478 55.301 56.100 -0.534 0.000 1.666 80 R CB 0.169 29.857 30.300 -1.020 0.000 1.237 80 R HN 0.518 nan 8.270 nan 0.000 0.633 84 G N 1.508 110.264 108.800 -0.072 0.000 2.305 84 G HA2 -0.293 3.667 3.960 0.000 0.000 0.287 84 G HA3 -0.293 3.667 3.960 0.000 0.000 0.287 84 G C 0.420 175.284 174.900 -0.060 0.000 1.036 84 G CA 1.057 46.114 45.100 -0.071 0.000 0.887 84 G HN 0.145 nan 8.290 nan 0.000 0.505 85 V N -1.278 118.591 119.914 -0.074 0.000 5.704 85 V HA 0.407 4.527 4.120 0.000 0.000 0.094 85 V C 1.054 177.087 176.094 -0.102 0.000 0.856 85 V CA 0.259 62.522 62.300 -0.063 0.000 1.342 85 V CB -0.633 31.179 31.823 -0.018 0.000 2.430 85 V HN 0.250 nan 8.190 nan 0.000 0.384 86 D N 1.284 121.655 120.400 -0.049 0.000 2.836 86 D HA 0.134 4.775 4.640 0.000 0.000 0.220 86 D C -0.193 176.059 176.300 -0.079 0.000 1.094 86 D CA 1.118 55.107 54.000 -0.020 0.000 0.820 86 D CB 0.291 41.198 40.800 0.179 0.000 1.171 86 D HN 0.586 nan 8.370 nan 0.000 0.507 87 S N 1.635 117.253 115.700 -0.137 0.000 2.569 87 S HA 0.736 5.206 4.470 0.000 0.000 0.280 87 S C -1.222 173.524 174.600 0.243 0.000 1.111 87 S CA -0.712 57.486 58.200 -0.003 0.000 0.887 87 S CB 1.681 64.865 63.200 -0.025 0.000 1.095 87 S HN 0.359 nan 8.310 nan 0.000 0.476 88 T N 3.553 118.273 114.554 0.276 0.000 2.879 88 T HA 0.493 4.843 4.350 0.000 0.000 0.290 88 T C -1.251 173.435 174.700 -0.024 0.000 0.993 88 T CA -0.412 61.827 62.100 0.232 0.000 0.975 88 T CB 1.207 70.177 68.868 0.169 0.000 0.981 88 T HN 0.560 nan 8.240 nan 0.000 0.439 89 L N 3.443 124.441 121.223 -0.375 0.000 2.295 89 L HA 0.651 4.991 4.340 0.000 0.000 0.285 89 L C -0.640 176.008 176.870 -0.370 0.000 1.035 89 L CA -0.078 54.383 54.840 -0.631 0.000 0.806 89 L CB 0.642 41.853 42.059 -1.413 0.000 1.214 89 L HN 0.445 nan 8.230 nan 0.000 0.426 90 K N 6.226 126.434 120.400 -0.320 0.000 2.371 90 K HA 0.565 4.885 4.320 0.000 0.000 0.251 90 K C -1.377 174.959 176.600 -0.439 0.000 0.934 90 K CA -0.627 55.450 56.287 -0.350 0.000 0.798 90 K CB 2.440 34.805 32.500 -0.224 0.000 1.204 90 K HN 0.558 nan 8.250 nan 0.000 0.427 91 I N 2.756 123.017 120.570 -0.515 0.000 2.420 91 I HA 0.179 4.349 4.170 0.000 0.000 0.282 91 I C -0.667 175.253 176.117 -0.328 0.000 1.019 91 I CA -0.584 60.370 61.300 -0.576 0.000 1.130 91 I CB 1.861 39.418 38.000 -0.739 0.000 1.262 91 I HN 0.424 nan 8.210 nan 0.000 0.454 92 Q N 7.574 127.243 119.800 -0.219 0.000 2.309 92 Q HA 0.533 4.873 4.340 0.000 0.000 0.264 92 Q C -2.505 173.449 176.000 -0.077 0.000 1.008 92 Q CA -1.595 54.131 55.803 -0.127 0.000 0.853 92 Q CB 1.912 30.595 28.738 -0.092 0.000 1.314 92 Q HN 0.173 nan 8.270 nan 0.000 0.448 93 P HA -0.243 nan 4.420 nan 0.000 0.229 93 P C -1.669 175.614 177.300 -0.027 0.000 1.025 93 P CA 0.901 63.985 63.100 -0.026 0.000 0.791 93 P CB -0.292 31.409 31.700 0.002 0.000 0.648 94 A N 4.330 127.130 122.820 -0.034 0.000 2.328 94 A HA 0.396 4.716 4.320 0.000 0.000 0.284 94 A C 0.569 178.183 177.584 0.049 0.000 1.160 94 A CA -0.186 51.846 52.037 -0.008 0.000 0.818 94 A CB 0.485 19.471 19.000 -0.023 0.000 1.087 94 A HN 0.379 nan 8.150 nan 0.000 0.504 95 K N 1.637 122.094 120.400 0.094 0.000 2.106 95 K HA 0.397 4.717 4.320 0.000 0.000 0.246 95 K C 1.062 177.734 176.600 0.120 0.000 0.987 95 K CA -0.731 55.617 56.287 0.103 0.000 0.904 95 K CB 1.231 33.801 32.500 0.118 0.000 1.071 95 K HN 0.665 nan 8.250 nan 0.000 0.453 96 L N -0.340 120.949 121.223 0.110 0.000 2.291 96 L HA -0.043 4.297 4.340 0.000 0.000 0.214 96 L C 1.802 178.755 176.870 0.138 0.000 1.120 96 L CA 1.266 56.181 54.840 0.124 0.000 0.799 96 L CB -0.931 41.197 42.059 0.115 0.000 0.925 96 L HN 0.800 nan 8.230 nan 0.000 0.446 97 E N 0.654 120.932 120.200 0.129 0.000 2.455 97 E HA -0.238 4.113 4.350 0.000 0.000 0.202 97 E C 0.720 177.428 176.600 0.180 0.000 1.045 97 E CA 1.183 57.661 56.400 0.131 0.000 0.872 97 E CB -0.311 29.453 29.700 0.107 0.000 0.792 97 E HN 0.520 nan 8.360 nan 0.000 0.542 98 D N 0.988 121.528 120.400 0.233 0.000 2.323 98 D HA 0.006 4.646 4.640 0.000 0.000 0.209 98 D C 0.073 176.588 176.300 0.359 0.000 0.973 98 D CA 0.295 54.512 54.000 0.361 0.000 0.874 98 D CB 0.114 41.126 40.800 0.353 0.000 0.930 98 D HN 0.017 nan 8.370 nan 0.000 0.521 99 S N 0.722 116.568 115.700 0.244 0.000 2.629 99 S HA 0.343 4.813 4.470 0.000 0.000 0.302 99 S C 0.349 175.027 174.600 0.130 0.000 1.244 99 S CA 0.025 58.350 58.200 0.208 0.000 1.098 99 S CB 0.449 63.747 63.200 0.164 0.000 0.858 99 S HN 0.380 nan 8.310 nan 0.000 0.502 100 A N 3.408 126.274 122.820 0.076 0.000 2.415 100 A HA 0.571 4.891 4.320 0.000 0.000 0.294 100 A C -1.365 176.066 177.584 -0.255 0.000 1.019 100 A CA -0.751 51.201 52.037 -0.142 0.000 0.603 100 A CB 0.560 19.378 19.000 -0.305 0.000 1.382 100 A HN 0.515 nan 8.150 nan 0.000 0.483 101 V N 0.674 120.374 119.914 -0.358 0.000 2.427 101 V HA 0.479 4.599 4.120 0.000 0.000 0.286 101 V C -1.261 174.517 176.094 -0.526 0.000 1.034 101 V CA -0.108 61.997 62.300 -0.324 0.000 0.893 101 V CB 1.011 32.708 31.823 -0.211 0.000 0.982 101 V HN 0.657 nan 8.190 nan 0.000 0.452 102 Y N 5.304 125.503 120.300 -0.168 0.000 2.417 102 Y HA 0.565 5.115 4.550 0.000 0.000 0.336 102 Y C 0.050 175.994 175.900 0.073 0.000 0.961 102 Y CA -0.464 57.578 58.100 -0.097 0.000 1.215 102 Y CB 0.945 39.097 38.460 -0.514 0.000 1.120 102 Y HN 0.428 nan 8.280 nan 0.000 0.499 103 L N 4.555 125.938 121.223 0.266 0.000 2.307 103 L HA 0.562 4.902 4.340 0.000 0.000 0.282 103 L C 0.153 177.203 176.870 0.301 0.000 1.051 103 L CA -0.763 54.239 54.840 0.269 0.000 0.804 103 L CB 0.792 43.027 42.059 0.293 0.000 1.197 103 L HN 0.713 nan 8.230 nan 0.000 0.431 104 c N 1.688 120.258 118.600 -0.050 0.000 2.401 104 c HA 1.013 5.583 4.570 0.000 0.000 0.356 104 c C 0.049 173.981 174.090 -0.264 0.000 1.192 104 c CA -0.500 55.566 56.329 -0.438 0.000 2.028 104 c CB 1.113 42.815 42.510 -1.346 0.000 2.344 104 c HN 0.988 nan 8.230 nan 0.000 0.525 105 A N 1.715 124.358 122.820 -0.295 0.000 2.572 105 A HA 0.896 5.216 4.320 0.000 0.000 0.295 105 A C -0.416 177.142 177.584 -0.044 0.000 1.072 105 A CA 0.128 51.962 52.037 -0.337 0.000 0.691 105 A CB 1.375 19.820 19.000 -0.925 0.000 1.291 105 A HN 2.173 nan 8.150 nan 0.000 0.404 106 S N 0.367 116.080 115.700 0.022 0.000 2.566 106 S HA 0.929 5.399 4.470 0.000 0.000 0.298 106 S C -0.260 174.505 174.600 0.275 0.000 1.083 106 S CA 0.176 58.485 58.200 0.183 0.000 0.978 106 S CB 1.624 64.914 63.200 0.150 0.000 1.073 106 S HN 2.213 nan 8.310 nan 0.000 0.491 107 S N 0.652 116.391 115.700 0.064 0.000 2.607 107 S HA 0.653 5.123 4.470 0.000 0.000 0.273 107 S C -0.143 174.073 174.600 -0.639 0.000 1.148 107 S CA -0.821 57.208 58.200 -0.286 0.000 0.833 107 S CB 0.240 63.529 63.200 0.148 0.000 1.130 107 S HN 0.471 nan 8.310 nan 0.000 0.470 108 F N 2.338 121.958 119.950 -0.550 0.000 2.084 108 F HA 0.113 4.640 4.527 0.000 0.000 0.296 108 F C 1.867 177.637 175.800 -0.048 0.000 1.111 108 F CA 1.779 59.631 58.000 -0.246 0.000 1.224 108 F CB -0.459 38.462 39.000 -0.131 0.000 0.991 108 F HN 0.934 nan 8.300 nan 0.000 0.471 109 T N -4.231 110.448 114.554 0.208 0.000 2.838 109 T HA 0.303 4.653 4.350 0.000 0.000 0.292 109 T C -0.217 174.626 174.700 0.238 0.000 1.113 109 T CA -0.578 61.598 62.100 0.127 0.000 1.008 109 T CB 1.831 70.684 68.868 -0.025 0.000 1.259 109 T HN 0.402 nan 8.240 nan 0.000 0.520 110 W N -1.287 120.058 121.300 0.074 0.000 2.121 110 W HA 0.353 5.013 4.660 0.000 0.000 0.275 110 W C 0.326 176.886 176.519 0.068 0.000 0.903 110 W CA 0.209 57.618 57.345 0.107 0.000 1.253 110 W CB -0.273 29.255 29.460 0.113 0.000 1.016 110 W HN 0.694 nan 8.180 nan 0.000 0.537 111 T N 1.088 115.399 114.554 -0.405 0.000 3.332 111 T HA 0.062 4.412 4.350 0.000 0.000 0.304 111 T C 1.656 176.203 174.700 -0.256 0.000 0.971 111 T CA 0.950 62.863 62.100 -0.312 0.000 0.954 111 T CB -0.418 68.140 68.868 -0.516 0.000 1.175 111 T HN 0.078 nan 8.240 nan 0.000 0.519 112 S N 0.466 116.044 115.700 -0.205 0.000 2.382 112 S HA 0.179 4.649 4.470 0.000 0.000 0.228 112 S C 2.064 176.612 174.600 -0.087 0.000 1.027 112 S CA 1.542 59.658 58.200 -0.141 0.000 0.991 112 S CB -0.759 62.382 63.200 -0.098 0.000 0.823 112 S HN 1.358 nan 8.310 nan 0.000 0.469 113 G N 0.138 108.906 108.800 -0.054 0.000 2.136 113 G HA2 0.037 3.997 3.960 0.000 0.000 0.242 113 G HA3 0.037 3.997 3.960 0.000 0.000 0.242 113 G C 0.330 175.219 174.900 -0.019 0.000 0.989 113 G CA 0.176 45.259 45.100 -0.028 0.000 0.682 113 G HN 1.219 nan 8.290 nan 0.000 0.522 114 G N -2.038 106.752 108.800 -0.017 0.000 3.251 114 G HA2 0.788 4.748 3.960 0.000 0.000 0.248 114 G HA3 0.788 4.748 3.960 0.000 0.000 0.248 114 G C 1.089 175.995 174.900 0.010 0.000 1.320 114 G CA 0.918 46.013 45.100 -0.009 0.000 0.982 114 G HN 1.219 nan 8.290 nan 0.000 0.575 115 A N -0.804 122.027 122.820 0.019 0.000 2.019 115 A HA 0.031 4.351 4.320 0.000 0.000 0.219 115 A C 2.351 179.989 177.584 0.090 0.000 1.164 115 A CA 2.658 54.722 52.037 0.046 0.000 0.644 115 A CB -1.110 17.922 19.000 0.052 0.000 0.805 115 A HN 1.159 nan 8.150 nan 0.000 0.449 116 T N -2.804 111.801 114.554 0.086 0.000 3.155 116 T HA -0.055 4.295 4.350 0.000 0.000 0.264 116 T C 0.829 175.630 174.700 0.169 0.000 1.160 116 T CA 1.166 63.368 62.100 0.170 0.000 1.075 116 T CB -0.267 68.635 68.868 0.057 0.000 0.921 116 T HN 0.330 nan 8.240 nan 0.000 0.533 117 D N 2.327 122.787 120.400 0.099 0.000 2.317 117 D HA 0.017 4.657 4.640 0.000 0.000 0.211 117 D C 1.247 177.586 176.300 0.065 0.000 0.966 117 D CA 0.727 54.790 54.000 0.104 0.000 0.876 117 D CB -0.289 40.554 40.800 0.073 0.000 0.927 117 D HN 0.658 nan 8.370 nan 0.000 0.519 118 T N -0.410 114.155 114.554 0.019 0.000 2.888 118 T HA 0.132 4.483 4.350 0.000 0.000 0.301 118 T C 0.207 174.762 174.700 -0.243 0.000 1.001 118 T CA -0.447 61.575 62.100 -0.130 0.000 1.147 118 T CB 0.913 69.665 68.868 -0.193 0.000 0.931 118 T HN -0.071 nan 8.240 nan 0.000 0.541 119 Q N 2.621 122.220 119.800 -0.335 0.000 2.278 119 Q HA 0.322 4.662 4.340 0.000 0.000 0.257 119 Q C -1.205 174.516 176.000 -0.464 0.000 0.928 119 Q CA -0.563 55.008 55.803 -0.387 0.000 0.932 119 Q CB 1.122 29.483 28.738 -0.629 0.000 1.221 119 Q HN 0.730 nan 8.270 nan 0.000 0.434 120 Y N 1.778 122.002 120.300 -0.127 0.000 2.328 120 Y HA 0.332 4.882 4.550 0.000 0.000 0.337 120 Y C -0.308 175.501 175.900 -0.151 0.000 1.008 120 Y CA -0.605 57.473 58.100 -0.037 0.000 1.129 120 Y CB 0.644 39.113 38.460 0.015 0.000 1.185 120 Y HN 0.498 nan 8.280 nan 0.000 0.476 121 F N 1.057 121.024 119.950 0.029 0.000 2.378 121 F HA 0.616 5.144 4.527 0.000 0.000 0.325 121 F C 1.101 176.881 175.800 -0.034 0.000 1.097 121 F CA -0.481 57.496 58.000 -0.039 0.000 1.079 121 F CB 0.857 39.792 39.000 -0.109 0.000 1.240 121 F HN 0.571 nan 8.300 nan 0.000 0.519 122 G N 0.709 109.577 108.800 0.114 0.000 2.525 122 G HA2 0.358 4.318 3.960 0.000 0.000 0.287 122 G HA3 0.358 4.318 3.960 0.000 0.000 0.287 122 G C -2.063 172.865 174.900 0.046 0.000 1.350 122 G CA -1.068 44.052 45.100 0.034 0.000 1.039 122 G HN 0.434 nan 8.290 nan 0.000 0.513 123 P HA 0.136 nan 4.420 nan 0.000 0.222 123 P C 0.884 178.155 177.300 -0.049 0.000 1.147 123 P CA 1.504 64.594 63.100 -0.016 0.000 0.790 123 P CB 0.003 31.695 31.700 -0.013 0.000 0.780 124 G N -1.503 107.286 108.800 -0.019 0.000 2.712 124 G HA2 -0.089 3.871 3.960 0.000 0.000 0.686 124 G HA3 -0.089 3.871 3.960 0.000 0.000 0.686 124 G C -0.685 174.169 174.900 -0.077 0.000 1.321 124 G CA -0.749 44.330 45.100 -0.034 0.000 0.813 124 G HN 0.068 nan 8.290 nan 0.000 0.599 125 T N 0.964 115.482 114.554 -0.061 0.000 2.786 125 T HA 0.560 4.911 4.350 0.000 0.000 0.283 125 T C 0.491 175.106 174.700 -0.143 0.000 0.992 125 T CA -0.558 61.490 62.100 -0.087 0.000 0.954 125 T CB 1.459 70.377 68.868 0.084 0.000 0.934 125 T HN 0.770 nan 8.240 nan 0.000 0.440 126 R N 3.193 123.501 120.500 -0.320 0.000 2.242 126 R HA 0.464 4.804 4.340 0.000 0.000 0.334 126 R C -0.857 175.464 176.300 0.036 0.000 1.071 126 R CA -0.578 55.373 56.100 -0.248 0.000 0.922 126 R CB -0.131 29.826 30.300 -0.570 0.000 1.023 126 R HN 0.433 nan 8.270 nan 0.000 0.458 127 L N 3.922 125.279 121.223 0.223 0.000 2.282 127 L HA 0.493 4.834 4.340 0.000 0.000 0.288 127 L C -1.002 176.068 176.870 0.334 0.000 1.033 127 L CA 0.276 55.341 54.840 0.375 0.000 0.807 127 L CB 2.133 44.529 42.059 0.561 0.000 1.209 127 L HN 0.657 nan 8.230 nan 0.000 0.423 128 T N 4.838 119.596 114.554 0.340 0.000 2.791 128 T HA 0.484 4.834 4.350 0.000 0.000 0.288 128 T C -0.725 174.079 174.700 0.174 0.000 0.999 128 T CA -0.342 61.892 62.100 0.224 0.000 0.952 128 T CB 1.163 70.085 68.868 0.091 0.000 0.938 128 T HN 0.330 nan 8.240 nan 0.000 0.444 129 V N 5.998 126.012 119.914 0.166 0.000 2.318 129 V HA 0.404 4.524 4.120 0.000 0.000 0.271 129 V C 0.099 176.276 176.094 0.138 0.000 1.030 129 V CA -0.694 61.692 62.300 0.144 0.000 0.844 129 V CB 0.465 32.375 31.823 0.144 0.000 1.015 129 V HN 0.728 nan 8.190 nan 0.000 0.460 130 L N 2.918 124.224 121.223 0.138 0.000 2.375 130 L HA 0.468 4.808 4.340 0.000 0.000 0.268 130 L C 1.462 178.410 176.870 0.129 0.000 1.058 130 L CA -0.435 54.502 54.840 0.162 0.000 0.803 130 L CB 1.531 43.713 42.059 0.204 0.000 1.212 130 L HN 0.556 nan 8.230 nan 0.000 0.451 131 E N 0.353 120.628 120.200 0.125 0.000 2.072 131 E HA -0.117 4.233 4.350 0.000 0.000 0.190 131 E C -0.188 176.458 176.600 0.076 0.000 0.982 131 E CA 1.040 57.493 56.400 0.088 0.000 0.803 131 E CB 0.398 30.143 29.700 0.075 0.000 0.755 131 E HN 0.507 nan 8.360 nan 0.000 0.453 132 D N -1.222 119.233 120.400 0.092 0.000 2.863 132 D HA 0.120 4.761 4.640 0.000 0.000 0.245 132 D C 0.530 176.898 176.300 0.113 0.000 1.211 132 D CA -0.377 53.665 54.000 0.071 0.000 0.888 132 D CB 1.387 42.207 40.800 0.034 0.000 1.483 132 D HN 0.047 nan 8.370 nan 0.000 0.533 133 L N 3.115 124.407 121.223 0.116 0.000 2.362 133 L HA -0.120 4.220 4.340 0.000 0.000 0.219 133 L C 2.137 179.156 176.870 0.247 0.000 1.134 133 L CA 0.869 55.830 54.840 0.202 0.000 0.807 133 L CB -0.166 42.034 42.059 0.235 0.000 0.927 133 L HN 0.426 nan 8.230 nan 0.000 0.447 134 K N -0.465 119.967 120.400 0.054 0.000 2.515 134 K HA -0.123 4.197 4.320 0.000 0.000 0.196 134 K C 0.997 177.610 176.600 0.021 0.000 1.038 134 K CA 1.269 57.509 56.287 -0.078 0.000 0.967 134 K CB -0.311 32.040 32.500 -0.248 0.000 0.780 134 K HN 0.365 nan 8.250 nan 0.000 0.483 135 N N 0.495 119.274 118.700 0.131 0.000 2.398 135 N HA 0.033 4.773 4.740 0.000 0.000 0.188 135 N C -0.854 174.891 175.510 0.391 0.000 1.122 135 N CA -0.268 52.908 53.050 0.210 0.000 0.866 135 N CB 0.648 39.183 38.487 0.080 0.000 0.970 135 N HN -0.073 nan 8.380 nan 0.000 0.462 136 V N 1.743 121.831 119.914 0.291 0.000 2.488 136 V HA 0.180 4.300 4.120 0.000 0.000 0.277 136 V C -0.503 175.628 176.094 0.062 0.000 1.046 136 V CA 0.211 62.732 62.300 0.369 0.000 0.986 136 V CB -0.072 31.931 31.823 0.301 0.000 0.989 136 V HN 0.077 nan 8.190 nan 0.000 0.475 137 F N 6.337 126.463 119.950 0.294 0.000 2.565 137 F HA 0.563 5.090 4.527 0.000 0.000 0.313 137 F C -2.158 173.460 175.800 -0.304 0.000 1.091 137 F CA -2.392 55.647 58.000 0.065 0.000 0.915 137 F CB 2.540 41.585 39.000 0.076 0.000 1.208 137 F HN 0.318 nan 8.300 nan 0.000 0.453 138 P HA 0.195 nan 4.420 nan 0.000 0.274 138 P C -2.788 174.277 177.300 -0.392 0.000 1.237 138 P CA -1.653 60.900 63.100 -0.912 0.000 0.793 138 P CB 0.464 31.898 31.700 -0.445 0.000 0.977 139 P HA 0.264 nan 4.420 nan 0.000 0.277 139 P C -0.555 176.734 177.300 -0.019 0.000 1.240 139 P CA -0.038 63.054 63.100 -0.014 0.000 0.798 139 P CB 0.908 32.554 31.700 -0.090 0.000 0.979 140 E N 0.188 120.422 120.200 0.055 0.000 2.166 140 E HA 0.405 4.755 4.350 0.000 0.000 0.275 140 E C -0.626 176.004 176.600 0.051 0.000 0.941 140 E CA -1.027 55.391 56.400 0.031 0.000 0.784 140 E CB 1.768 31.490 29.700 0.036 0.000 1.115 140 E HN 0.280 nan 8.360 nan 0.000 0.399 141 V N 0.357 120.279 119.914 0.014 0.000 2.540 141 V HA 0.912 5.032 4.120 0.000 0.000 0.302 141 V C -0.996 175.098 176.094 -0.000 0.000 1.035 141 V CA -0.518 61.793 62.300 0.017 0.000 0.873 141 V CB 1.445 33.248 31.823 -0.033 0.000 0.992 141 V HN 0.689 nan 8.190 nan 0.000 0.428 142 A N 4.928 127.772 122.820 0.039 0.000 2.371 142 A HA 0.876 5.196 4.320 0.000 0.000 0.311 142 A C -0.689 176.874 177.584 -0.035 0.000 1.068 142 A CA -0.692 51.306 52.037 -0.066 0.000 0.744 142 A CB 1.970 20.874 19.000 -0.159 0.000 1.239 142 A HN 1.302 nan 8.150 nan 0.000 0.435 143 V N 1.691 121.525 119.914 -0.134 0.000 2.567 143 V HA 0.475 4.595 4.120 0.000 0.000 0.289 143 V C -0.966 175.003 176.094 -0.208 0.000 1.049 143 V CA 0.037 62.340 62.300 0.004 0.000 0.969 143 V CB 0.977 32.838 31.823 0.063 0.000 0.995 143 V HN 0.672 nan 8.190 nan 0.000 0.471 144 F N 2.134 122.133 119.950 0.081 0.000 2.460 144 F HA 0.446 4.974 4.527 0.000 0.000 0.341 144 F C 0.573 176.357 175.800 -0.026 0.000 1.130 144 F CA -0.724 57.299 58.000 0.038 0.000 0.962 144 F CB 1.182 40.198 39.000 0.027 0.000 1.171 144 F HN 0.478 nan 8.300 nan 0.000 0.436 145 E N 4.007 124.259 120.200 0.087 0.000 2.404 145 E HA 0.166 4.516 4.350 0.000 0.000 0.261 145 E C -2.171 174.340 176.600 -0.148 0.000 1.074 145 E CA -1.642 54.717 56.400 -0.068 0.000 0.917 145 E CB 0.213 30.018 29.700 0.175 0.000 0.965 145 E HN 0.256 nan 8.360 nan 0.000 0.433 146 P HA -0.075 nan 4.420 nan 0.000 0.267 146 P C -0.585 176.648 177.300 -0.112 0.000 1.200 146 P CA 0.028 62.914 63.100 -0.356 0.000 0.772 146 P CB 0.540 31.840 31.700 -0.666 0.000 0.855 147 S N 1.015 116.674 115.700 -0.068 0.000 2.576 147 S HA 0.053 4.523 4.470 0.000 0.000 0.276 147 S C 1.260 175.872 174.600 0.020 0.000 1.339 147 S CA -0.162 58.035 58.200 -0.006 0.000 1.039 147 S CB 0.844 64.035 63.200 -0.015 0.000 0.902 147 S HN 0.402 nan 8.310 nan 0.000 0.516 148 E N 2.859 123.091 120.200 0.052 0.000 2.106 148 E HA 0.003 4.353 4.350 0.000 0.000 0.192 148 E C 2.129 178.763 176.600 0.057 0.000 0.984 148 E CA 1.695 58.139 56.400 0.074 0.000 0.806 148 E CB -0.872 28.874 29.700 0.077 0.000 0.750 148 E HN 0.838 nan 8.360 nan 0.000 0.458 149 A N 0.900 123.739 122.820 0.031 0.000 1.908 149 A HA -0.271 4.049 4.320 0.000 0.000 0.218 149 A C 2.222 179.831 177.584 0.041 0.000 1.181 149 A CA 1.923 53.971 52.037 0.018 0.000 0.627 149 A CB -0.732 18.252 19.000 -0.027 0.000 0.818 149 A HN 0.433 nan 8.150 nan 0.000 0.445 150 E N -0.191 120.025 120.200 0.026 0.000 2.085 150 E HA -0.188 4.162 4.350 0.000 0.000 0.194 150 E C 1.898 178.540 176.600 0.070 0.000 0.994 150 E CA 1.433 57.859 56.400 0.043 0.000 0.801 150 E CB -0.172 29.520 29.700 -0.014 0.000 0.743 150 E HN 0.585 nan 8.360 nan 0.000 0.453 151 I N 0.592 121.201 120.570 0.065 0.000 2.113 151 I HA -0.193 3.977 4.170 0.000 0.000 0.238 151 I C 2.151 178.325 176.117 0.095 0.000 1.070 151 I CA 0.977 62.331 61.300 0.090 0.000 1.332 151 I CB -1.472 36.607 38.000 0.132 0.000 1.044 151 I HN 0.014 nan 8.210 nan 0.000 0.402 152 S N 0.361 116.121 115.700 0.100 0.000 3.811 152 S HA 0.029 4.499 4.470 0.000 0.000 0.205 152 S C 0.849 175.543 174.600 0.156 0.000 1.445 152 S CA -0.084 58.176 58.200 0.099 0.000 1.097 152 S CB -1.003 62.246 63.200 0.082 0.000 1.350 152 S HN 0.547 nan 8.310 nan 0.000 0.471 153 H N 0.237 119.318 119.070 0.017 0.000 1.975 153 H HA -0.022 4.534 4.556 0.000 0.000 0.133 153 H C 1.170 176.501 175.328 0.005 0.000 0.926 153 H CA 0.964 57.018 56.048 0.009 0.000 0.597 153 H CB -0.091 29.674 29.762 0.004 0.000 0.530 153 H HN 0.601 nan 8.280 nan 0.000 0.320 154 T N -1.063 113.484 114.554 -0.012 0.000 2.975 154 T HA 0.204 4.554 4.350 0.000 0.000 0.257 154 T C 0.697 175.382 174.700 -0.026 0.000 1.003 154 T CA 0.512 62.573 62.100 -0.065 0.000 0.932 154 T CB 0.694 69.569 68.868 0.012 0.000 1.087 154 T HN 0.324 nan 8.240 nan 0.000 0.512 155 Q N 1.057 120.863 119.800 0.011 0.000 2.494 155 Q HA -0.173 4.167 4.340 0.000 0.000 0.272 155 Q C -0.738 175.285 176.000 0.038 0.000 1.145 155 Q CA 0.881 56.702 55.803 0.030 0.000 0.943 155 Q CB -1.341 27.406 28.738 0.015 0.000 1.338 155 Q HN 0.857 nan 8.270 nan 0.000 0.492 156 K N -1.968 118.450 120.400 0.029 0.000 2.546 156 K HA 0.846 5.166 4.320 0.000 0.000 0.264 156 K C -1.311 175.272 176.600 -0.029 0.000 0.937 156 K CA -0.550 55.745 56.287 0.014 0.000 0.833 156 K CB 1.820 34.312 32.500 -0.013 0.000 1.378 156 K HN 0.058 nan 8.250 nan 0.000 0.432 157 A N 1.420 124.194 122.820 -0.077 0.000 2.303 157 A HA 0.543 4.863 4.320 0.000 0.000 0.320 157 A C -0.772 176.617 177.584 -0.325 0.000 1.192 157 A CA -0.645 51.247 52.037 -0.241 0.000 0.821 157 A CB 1.070 19.833 19.000 -0.396 0.000 1.188 157 A HN 0.586 nan 8.150 nan 0.000 0.492 158 T N 3.898 118.264 114.554 -0.313 0.000 2.753 158 T HA 0.467 4.817 4.350 0.000 0.000 0.297 158 T C -0.172 174.307 174.700 -0.368 0.000 0.981 158 T CA -0.047 61.867 62.100 -0.311 0.000 0.956 158 T CB 0.028 68.779 68.868 -0.194 0.000 0.936 158 T HN 0.400 nan 8.240 nan 0.000 0.463 159 L N 3.702 124.648 121.223 -0.462 0.000 2.371 159 L HA 0.495 4.836 4.340 0.000 0.000 0.272 159 L C 0.068 176.892 176.870 -0.077 0.000 1.124 159 L CA -0.323 54.322 54.840 -0.324 0.000 0.816 159 L CB 0.844 42.667 42.059 -0.393 0.000 1.129 159 L HN 0.321 nan 8.230 nan 0.000 0.448 160 V N 1.684 121.685 119.914 0.145 0.000 2.495 160 V HA 0.344 4.464 4.120 0.000 0.000 0.298 160 V C -0.521 175.850 176.094 0.461 0.000 1.031 160 V CA -0.647 61.803 62.300 0.250 0.000 0.871 160 V CB 1.814 33.681 31.823 0.075 0.000 0.988 160 V HN 0.890 nan 8.190 nan 0.000 0.432 161 c N 6.718 125.610 118.600 0.488 0.000 2.329 161 c HA 0.763 5.333 4.570 0.000 0.000 0.329 161 c C -0.492 173.740 174.090 0.237 0.000 1.275 161 c CA -0.504 56.013 56.329 0.313 0.000 1.726 161 c CB 0.386 42.924 42.510 0.047 0.000 2.291 161 c HN 0.775 nan 8.230 nan 0.000 0.514 162 L N 6.001 127.382 121.223 0.263 0.000 2.353 162 L HA 0.631 4.971 4.340 0.000 0.000 0.270 162 L C 0.233 177.217 176.870 0.191 0.000 1.003 162 L CA 0.096 55.070 54.840 0.223 0.000 0.862 162 L CB 1.064 43.292 42.059 0.282 0.000 1.221 162 L HN 0.844 nan 8.230 nan 0.000 0.430 163 A N 3.027 125.956 122.820 0.181 0.000 2.260 163 A HA 0.749 5.069 4.320 0.000 0.000 0.308 163 A C 0.058 177.872 177.584 0.383 0.000 1.254 163 A CA -0.042 52.119 52.037 0.208 0.000 0.874 163 A CB 0.162 19.227 19.000 0.108 0.000 1.153 163 A HN 0.672 nan 8.150 nan 0.000 0.527 164 T N -1.026 113.721 114.554 0.321 0.000 2.906 164 T HA 0.645 4.995 4.350 0.000 0.000 0.295 164 T C 0.631 175.437 174.700 0.176 0.000 1.061 164 T CA 0.007 62.238 62.100 0.219 0.000 1.000 164 T CB 1.416 70.351 68.868 0.111 0.000 1.103 164 T HN 2.307 nan 8.240 nan 0.000 0.486 165 G N 1.446 110.228 108.800 -0.029 0.000 2.221 165 G HA2 -0.157 3.803 3.960 0.000 0.000 0.265 165 G HA3 -0.157 3.803 3.960 0.000 0.000 0.265 165 G C -0.206 174.696 174.900 0.003 0.000 1.041 165 G CA 0.412 45.447 45.100 -0.108 0.000 0.807 165 G HN 1.342 nan 8.290 nan 0.000 0.502 166 F N -1.638 118.375 119.950 0.105 0.000 2.470 166 F HA 0.884 5.411 4.527 0.000 0.000 0.329 166 F C -0.317 175.741 175.800 0.430 0.000 1.072 166 F CA -2.593 55.507 58.000 0.166 0.000 0.989 166 F CB 1.399 40.446 39.000 0.078 0.000 1.193 166 F HN 0.154 nan 8.300 nan 0.000 0.481 167 Y N 3.013 123.640 120.300 0.544 0.000 2.480 167 Y HA 0.453 5.003 4.550 0.000 0.000 0.329 167 Y C -2.853 173.362 175.900 0.526 0.000 1.127 167 Y CA -2.153 56.260 58.100 0.521 0.000 1.037 167 Y CB 2.377 41.067 38.460 0.383 0.000 1.320 167 Y HN 0.510 nan 8.280 nan 0.000 0.446 168 P HA 0.070 nan 4.420 nan 0.000 0.318 168 P C -0.458 176.874 177.300 0.054 0.000 1.309 168 P CA 0.112 62.870 63.100 -0.571 0.000 0.736 168 P CB 0.821 32.071 31.700 -0.750 0.000 1.440 169 D N -0.958 119.429 120.400 -0.022 0.000 2.977 169 D HA -0.011 4.629 4.640 0.000 0.000 0.241 169 D C -0.394 176.093 176.300 0.312 0.000 1.206 169 D CA 0.188 54.251 54.000 0.104 0.000 0.902 169 D CB -1.422 39.253 40.800 -0.209 0.000 1.131 169 D HN 0.155 nan 8.370 nan 0.000 0.447 170 H N -0.364 118.719 119.070 0.021 0.000 2.452 170 H HA 0.288 4.845 4.556 0.000 0.000 0.240 170 H C -0.282 174.823 175.328 -0.372 0.000 1.498 170 H CA -0.555 55.293 56.048 -0.333 0.000 1.142 170 H CB -0.268 29.260 29.762 -0.391 0.000 1.599 170 H HN 0.011 nan 8.280 nan 0.000 0.527 171 V N -1.801 118.027 119.914 -0.144 0.000 2.876 171 V HA 0.633 4.753 4.120 0.000 0.000 0.312 171 V C -0.228 175.829 176.094 -0.061 0.000 1.085 171 V CA -1.011 61.199 62.300 -0.151 0.000 0.945 171 V CB 3.239 34.811 31.823 -0.417 0.000 1.017 171 V HN 0.241 nan 8.190 nan 0.000 0.428 172 E N 3.294 123.491 120.200 -0.006 0.000 2.267 172 E HA 0.480 4.830 4.350 0.000 0.000 0.248 172 E C -1.147 175.470 176.600 0.028 0.000 0.899 172 E CA -0.399 56.038 56.400 0.063 0.000 0.764 172 E CB 2.256 32.061 29.700 0.174 0.000 1.227 172 E HN 0.780 nan 8.360 nan 0.000 0.421 173 L N 2.972 124.203 121.223 0.012 0.000 2.326 173 L HA 0.448 4.788 4.340 0.000 0.000 0.278 173 L C -0.518 176.376 176.870 0.041 0.000 1.092 173 L CA 0.073 54.907 54.840 -0.011 0.000 0.810 173 L CB 0.699 42.744 42.059 -0.022 0.000 1.153 173 L HN 0.567 nan 8.230 nan 0.000 0.439 174 S N 2.050 117.767 115.700 0.028 0.000 2.533 174 S HA 0.482 4.952 4.470 0.000 0.000 0.271 174 S C -1.558 173.094 174.600 0.087 0.000 1.143 174 S CA -0.933 57.330 58.200 0.105 0.000 0.891 174 S CB 0.743 64.054 63.200 0.185 0.000 1.105 174 S HN 0.517 nan 8.310 nan 0.000 0.468 175 W N 1.071 122.407 121.300 0.060 0.000 2.438 175 W HA 0.684 5.345 4.660 0.000 0.000 0.324 175 W C -1.174 175.327 176.519 -0.031 0.000 1.119 175 W CA 0.016 57.438 57.345 0.127 0.000 1.221 175 W CB 1.188 30.703 29.460 0.091 0.000 1.253 175 W HN 0.681 nan 8.180 nan 0.000 0.555 176 W N 3.282 124.768 121.300 0.310 0.000 2.499 176 W HA 0.544 5.204 4.660 0.000 0.000 0.320 176 W C -1.258 175.391 176.519 0.216 0.000 1.010 176 W CA -0.949 56.506 57.345 0.184 0.000 1.267 176 W CB 1.019 30.523 29.460 0.074 0.000 1.316 176 W HN -0.175 nan 8.180 nan 0.000 0.431 177 V N 4.188 124.276 119.914 0.290 0.000 2.328 177 V HA 0.185 4.306 4.120 0.000 0.000 0.278 177 V C 0.027 176.181 176.094 0.100 0.000 1.021 177 V CA -1.213 61.192 62.300 0.174 0.000 0.838 177 V CB 0.408 32.364 31.823 0.221 0.000 0.999 177 V HN 0.760 nan 8.190 nan 0.000 0.447 178 N N 3.943 122.655 118.700 0.022 0.000 2.696 178 N HA -0.209 4.532 4.740 0.000 0.000 0.256 178 N C 1.054 176.585 175.510 0.035 0.000 1.031 178 N CA 0.482 53.528 53.050 -0.006 0.000 0.730 178 N CB -1.015 37.482 38.487 0.016 0.000 0.894 178 N HN 1.355 nan 8.380 nan 0.000 0.544 179 G N -0.775 108.062 108.800 0.061 0.000 2.168 179 G HA2 -0.415 3.545 3.960 0.000 0.000 0.263 179 G HA3 -0.415 3.545 3.960 0.000 0.000 0.263 179 G C -0.004 175.063 174.900 0.278 0.000 0.977 179 G CA 0.947 46.131 45.100 0.139 0.000 0.659 179 G HN 0.723 nan 8.290 nan 0.000 0.533 180 K N 0.580 121.106 120.400 0.210 0.000 2.292 180 K HA 0.514 4.834 4.320 0.000 0.000 0.257 180 K C 0.114 176.576 176.600 -0.230 0.000 0.940 180 K CA -0.755 55.553 56.287 0.035 0.000 0.811 180 K CB 1.097 33.575 32.500 -0.036 0.000 1.120 180 K HN 0.157 nan 8.250 nan 0.000 0.428 181 E N 3.049 122.788 120.200 -0.767 0.000 2.366 181 E HA 0.024 4.375 4.350 0.000 0.000 0.266 181 E C -1.365 174.834 176.600 -0.668 0.000 1.015 181 E CA -0.232 55.401 56.400 -1.279 0.000 0.906 181 E CB 1.057 29.900 29.700 -1.430 0.000 0.979 181 E HN 0.257 nan 8.360 nan 0.000 0.443 182 V N 8.528 128.152 119.914 -0.483 0.000 2.277 182 V HA 0.120 4.241 4.120 0.000 0.000 0.269 182 V C 1.108 177.083 176.094 -0.198 0.000 1.036 182 V CA -0.006 62.067 62.300 -0.378 0.000 0.821 182 V CB -0.155 31.596 31.823 -0.120 0.000 1.052 182 V HN 0.984 nan 8.190 nan 0.000 0.462 183 H N 3.802 122.819 119.070 -0.089 0.000 2.277 183 H HA -0.172 4.384 4.556 0.000 0.000 0.281 183 H C 0.846 176.149 175.328 -0.042 0.000 1.125 183 H CA 1.440 57.453 56.048 -0.058 0.000 1.165 183 H CB -0.444 29.285 29.762 -0.056 0.000 1.364 183 H HN 0.642 nan 8.280 nan 0.000 0.489 184 S N -1.183 114.719 115.700 0.336 0.000 2.600 184 S HA 0.539 5.009 4.470 0.000 0.000 0.300 184 S C 0.857 175.472 174.600 0.025 0.000 1.087 184 S CA -0.355 57.897 58.200 0.086 0.000 0.965 184 S CB 2.385 65.539 63.200 -0.077 0.000 1.089 184 S HN 1.033 nan 8.310 nan 0.000 0.496 185 G N -0.361 108.412 108.800 -0.045 0.000 2.137 185 G HA2 -0.165 3.795 3.960 0.000 0.000 0.237 185 G HA3 -0.165 3.795 3.960 0.000 0.000 0.237 185 G C -0.198 174.611 174.900 -0.152 0.000 1.002 185 G CA 0.109 45.150 45.100 -0.099 0.000 0.702 185 G HN 1.165 nan 8.290 nan 0.000 0.515 186 V N -0.693 119.166 119.914 -0.093 0.000 2.715 186 V HA 0.793 4.913 4.120 0.000 0.000 0.310 186 V C 0.127 176.215 176.094 -0.009 0.000 1.054 186 V CA -0.410 61.837 62.300 -0.088 0.000 0.928 186 V CB 2.219 34.060 31.823 0.030 0.000 1.007 186 V HN 0.721 nan 8.190 nan 0.000 0.437 187 C N 3.079 122.399 119.300 0.033 0.000 2.727 187 C HA 0.641 5.101 4.460 0.000 0.000 0.369 187 C C -0.077 174.984 174.990 0.120 0.000 1.067 187 C CA -0.142 58.912 59.018 0.059 0.000 1.273 187 C CB 0.595 28.345 27.740 0.017 0.000 1.778 187 C HN 0.993 nan 8.230 nan 0.000 0.467 188 T N 4.228 118.855 114.554 0.123 0.000 2.823 188 T HA 0.364 4.714 4.350 0.000 0.000 0.279 188 T C -0.622 174.136 174.700 0.096 0.000 0.998 188 T CA -0.348 61.832 62.100 0.134 0.000 0.994 188 T CB 1.176 70.127 68.868 0.140 0.000 0.960 188 T HN 0.646 nan 8.240 nan 0.000 0.448 189 D N 4.258 124.717 120.400 0.098 0.000 2.525 189 D HA 0.030 4.670 4.640 0.000 0.000 0.235 189 D C -0.928 175.417 176.300 0.075 0.000 1.137 189 D CA -1.297 52.753 54.000 0.083 0.000 0.868 189 D CB 0.790 41.648 40.800 0.096 0.000 1.180 189 D HN 0.283 nan 8.370 nan 0.000 0.465 190 P HA -0.111 nan 4.420 nan 0.000 0.219 190 P C -0.003 177.330 177.300 0.055 0.000 1.150 190 P CA 1.103 64.232 63.100 0.049 0.000 0.814 190 P CB 0.571 32.292 31.700 0.035 0.000 0.787 191 Q N -0.187 119.651 119.800 0.064 0.000 2.356 191 Q HA 0.467 4.808 4.340 0.000 0.000 0.270 191 Q C -2.648 173.413 176.000 0.102 0.000 1.058 191 Q CA -2.380 53.464 55.803 0.069 0.000 0.802 191 Q CB 1.481 30.257 28.738 0.064 0.000 1.303 191 Q HN 0.072 nan 8.270 nan 0.000 0.444 192 P HA 0.297 nan 4.420 nan 0.000 0.274 192 P C -0.601 176.842 177.300 0.239 0.000 1.256 192 P CA -0.402 62.813 63.100 0.193 0.000 0.795 192 P CB 0.653 32.436 31.700 0.140 0.000 1.038 193 L N 0.777 122.144 121.223 0.240 0.000 2.333 193 L HA 0.366 4.706 4.340 0.000 0.000 0.280 193 L C 0.470 177.391 176.870 0.085 0.000 1.004 193 L CA -0.797 54.133 54.840 0.151 0.000 0.820 193 L CB 1.351 43.456 42.059 0.076 0.000 1.247 193 L HN 0.185 nan 8.230 nan 0.000 0.416 194 K N 3.146 123.552 120.400 0.009 0.000 2.351 194 K HA 0.015 4.335 4.320 0.000 0.000 0.287 194 K C 0.671 177.184 176.600 -0.145 0.000 1.068 194 K CA 0.008 56.191 56.287 -0.173 0.000 0.998 194 K CB 0.618 33.036 32.500 -0.136 0.000 0.968 194 K HN 0.576 nan 8.250 nan 0.000 0.464 195 E N 1.956 122.040 120.200 -0.193 0.000 2.267 195 E HA -0.180 4.170 4.350 0.000 0.000 0.197 195 E C -0.102 176.419 176.600 -0.132 0.000 0.998 195 E CA 1.020 57.331 56.400 -0.148 0.000 0.830 195 E CB 0.251 29.846 29.700 -0.176 0.000 0.751 195 E HN 0.488 nan 8.360 nan 0.000 0.491 196 Q N -0.828 118.881 119.800 -0.151 0.000 3.147 196 Q HA 0.181 4.521 4.340 0.000 0.000 0.224 196 Q C -2.471 173.462 176.000 -0.111 0.000 0.901 196 Q CA -1.556 54.175 55.803 -0.118 0.000 0.729 196 Q CB 1.277 29.941 28.738 -0.124 0.000 1.363 196 Q HN -0.027 nan 8.270 nan 0.000 0.467 197 P HA -0.170 nan 4.420 nan 0.000 0.226 197 P C 1.164 178.432 177.300 -0.053 0.000 1.146 197 P CA 1.551 64.613 63.100 -0.063 0.000 0.773 197 P CB 0.297 31.974 31.700 -0.038 0.000 0.772 198 A N -0.709 122.078 122.820 -0.056 0.000 1.845 198 A HA -0.090 4.230 4.320 0.000 0.000 0.215 198 A C 0.888 178.442 177.584 -0.050 0.000 1.195 198 A CA 1.047 53.057 52.037 -0.046 0.000 0.616 198 A CB -1.447 17.526 19.000 -0.045 0.000 0.832 198 A HN 0.090 nan 8.150 nan 0.000 0.443 199 L N 0.747 121.926 121.223 -0.072 0.000 2.461 199 L HA 0.117 4.457 4.340 0.000 0.000 0.272 199 L C 1.269 178.094 176.870 -0.074 0.000 1.197 199 L CA 0.375 55.167 54.840 -0.079 0.000 0.836 199 L CB -0.223 41.769 42.059 -0.112 0.000 1.105 199 L HN 0.374 nan 8.230 nan 0.000 0.477 200 N N 0.665 119.336 118.700 -0.049 0.000 2.051 200 N HA -0.128 4.612 4.740 0.000 0.000 0.192 200 N C -0.471 175.027 175.510 -0.020 0.000 1.049 200 N CA 1.282 54.324 53.050 -0.013 0.000 0.845 200 N CB -0.027 38.468 38.487 0.014 0.000 1.031 200 N HN 0.780 nan 8.380 nan 0.000 0.425 201 D N 0.544 120.897 120.400 -0.078 0.000 2.416 201 D HA 0.137 4.777 4.640 0.000 0.000 0.240 201 D C -0.780 175.251 176.300 -0.449 0.000 1.250 201 D CA -0.065 53.774 54.000 -0.269 0.000 0.967 201 D CB 0.959 41.556 40.800 -0.338 0.000 1.059 201 D HN -0.056 nan 8.370 nan 0.000 0.512 202 S N 2.308 117.783 115.700 -0.375 0.000 2.472 202 S HA 0.357 4.827 4.470 0.000 0.000 0.303 202 S C 0.191 174.497 174.600 -0.491 0.000 1.099 202 S CA -1.075 56.888 58.200 -0.396 0.000 1.077 202 S CB 0.797 63.807 63.200 -0.316 0.000 1.031 202 S HN 0.288 nan 8.310 nan 0.000 0.487 203 R N 2.099 122.352 120.500 -0.412 0.000 2.784 203 R HA 0.192 4.532 4.340 0.000 0.000 0.266 203 R C -0.964 175.047 176.300 -0.483 0.000 1.044 203 R CA 0.202 56.110 56.100 -0.320 0.000 1.151 203 R CB 0.207 30.304 30.300 -0.338 0.000 1.037 203 R HN 0.623 nan 8.270 nan 0.000 0.478 204 Y N -0.859 119.156 120.300 -0.475 0.000 2.487 204 Y HA 0.523 5.073 4.550 0.000 0.000 0.337 204 Y C 0.228 175.619 175.900 -0.848 0.000 1.076 204 Y CA -0.639 57.046 58.100 -0.693 0.000 1.115 204 Y CB 2.110 40.051 38.460 -0.865 0.000 1.235 204 Y HN 0.660 nan 8.280 nan 0.000 0.468 205 A N 2.228 124.957 122.820 -0.153 0.000 2.413 205 A HA 0.865 5.185 4.320 0.000 0.000 0.307 205 A C -2.106 175.635 177.584 0.263 0.000 1.087 205 A CA -0.694 51.380 52.037 0.062 0.000 0.750 205 A CB 1.528 20.556 19.000 0.046 0.000 1.296 205 A HN 0.659 nan 8.150 nan 0.000 0.423 206 L N 1.408 122.844 121.223 0.355 0.000 2.543 206 L HA 0.629 4.970 4.340 0.000 0.000 0.265 206 L C -0.128 176.866 176.870 0.206 0.000 0.945 206 L CA 0.204 55.223 54.840 0.298 0.000 0.869 206 L CB 2.166 44.446 42.059 0.369 0.000 1.294 206 L HN 0.956 nan 8.230 nan 0.000 0.405 207 S N 2.565 118.357 115.700 0.153 0.000 2.621 207 S HA 0.945 5.415 4.470 0.000 0.000 0.302 207 S C -0.511 174.185 174.600 0.160 0.000 1.093 207 S CA -0.505 57.777 58.200 0.136 0.000 1.017 207 S CB 1.903 65.154 63.200 0.085 0.000 1.077 207 S HN 0.800 nan 8.310 nan 0.000 0.517 208 S N 0.150 115.981 115.700 0.219 0.000 2.537 208 S HA 0.644 5.114 4.470 0.000 0.000 0.270 208 S C -1.625 173.211 174.600 0.394 0.000 1.142 208 S CA -0.848 57.544 58.200 0.319 0.000 0.870 208 S CB 1.240 64.690 63.200 0.417 0.000 1.112 208 S HN 0.807 nan 8.310 nan 0.000 0.466 209 R N 1.662 122.299 120.500 0.228 0.000 2.534 209 R HA 0.639 4.979 4.340 0.000 0.000 0.301 209 R C -1.510 174.567 176.300 -0.371 0.000 0.961 209 R CA -0.669 55.419 56.100 -0.020 0.000 0.871 209 R CB 1.784 32.054 30.300 -0.050 0.000 1.170 209 R HN 0.443 nan 8.270 nan 0.000 0.446 210 L N 2.840 123.572 121.223 -0.818 0.000 2.316 210 L HA 0.470 4.811 4.340 0.000 0.000 0.280 210 L C -0.779 175.736 176.870 -0.590 0.000 1.006 210 L CA -0.278 53.975 54.840 -0.979 0.000 0.836 210 L CB 1.128 42.107 42.059 -1.800 0.000 1.221 210 L HN 0.510 nan 8.230 nan 0.000 0.418 211 R N 4.660 124.941 120.500 -0.365 0.000 2.207 211 R HA 0.675 5.015 4.340 0.000 0.000 0.334 211 R C -0.742 175.444 176.300 -0.189 0.000 1.013 211 R CA -0.486 55.460 56.100 -0.257 0.000 0.858 211 R CB 0.876 31.071 30.300 -0.174 0.000 1.094 211 R HN 0.642 nan 8.270 nan 0.000 0.457 212 V N 0.881 120.703 119.914 -0.154 0.000 3.234 212 V HA 0.616 4.737 4.120 0.000 0.000 0.317 212 V C 0.201 176.309 176.094 0.023 0.000 1.147 212 V CA -1.000 61.283 62.300 -0.028 0.000 1.037 212 V CB 1.588 33.511 31.823 0.167 0.000 1.148 212 V HN 0.820 nan 8.190 nan 0.000 0.455 213 S N 0.271 116.024 115.700 0.088 0.000 2.603 213 S HA 0.587 5.057 4.470 0.000 0.000 0.268 213 S C 1.271 175.999 174.600 0.213 0.000 1.317 213 S CA 0.006 58.275 58.200 0.116 0.000 1.012 213 S CB 1.121 64.380 63.200 0.098 0.000 0.926 213 S HN 1.731 nan 8.310 nan 0.000 0.539 214 A N 2.037 124.959 122.820 0.170 0.000 1.883 214 A HA -0.066 4.254 4.320 0.000 0.000 0.217 214 A C 2.263 179.997 177.584 0.249 0.000 1.186 214 A CA 2.235 54.399 52.037 0.211 0.000 0.624 214 A CB -2.071 17.016 19.000 0.145 0.000 0.822 214 A HN 0.955 nan 8.150 nan 0.000 0.444 215 T N -1.079 113.601 114.554 0.210 0.000 2.684 215 T HA -0.189 4.161 4.350 0.000 0.000 0.267 215 T C 1.679 176.528 174.700 0.249 0.000 1.036 215 T CA 1.557 63.772 62.100 0.192 0.000 1.148 215 T CB -0.506 68.463 68.868 0.168 0.000 0.863 215 T HN 0.414 nan 8.240 nan 0.000 0.436 216 F N 0.436 120.496 119.950 0.183 0.000 2.171 216 F HA -0.033 4.495 4.527 0.000 0.000 0.300 216 F C 2.309 178.342 175.800 0.387 0.000 1.090 216 F CA 1.133 59.284 58.000 0.251 0.000 1.293 216 F CB -0.115 39.045 39.000 0.268 0.000 1.013 216 F HN 0.287 nan 8.300 nan 0.000 0.486 217 W N 0.881 122.373 121.300 0.321 0.000 2.436 217 W HA -0.151 4.509 4.660 0.000 0.000 0.284 217 W C 1.745 178.362 176.519 0.163 0.000 1.225 217 W CA 1.115 58.594 57.345 0.223 0.000 1.271 217 W CB -0.345 29.144 29.460 0.048 0.000 1.114 217 W HN 0.120 nan 8.180 nan 0.000 0.559 218 Q N 0.370 120.129 119.800 -0.069 0.000 2.230 218 Q HA -0.129 4.211 4.340 0.000 0.000 0.202 218 Q C 0.966 176.850 176.000 -0.193 0.000 0.963 218 Q CA 0.463 56.145 55.803 -0.202 0.000 0.866 218 Q CB -0.388 28.342 28.738 -0.014 0.000 0.931 218 Q HN -0.006 nan 8.270 nan 0.000 0.452 219 N N 1.917 120.540 118.700 -0.127 0.000 2.434 219 N HA -0.040 4.700 4.740 0.000 0.000 0.268 219 N C -2.054 173.367 175.510 -0.150 0.000 1.256 219 N CA -0.930 52.042 53.050 -0.129 0.000 0.914 219 N CB 0.997 39.395 38.487 -0.148 0.000 1.088 219 N HN 0.019 nan 8.380 nan 0.000 0.478 220 P HA 0.028 nan 4.420 nan 0.000 0.249 220 P C 0.301 177.603 177.300 0.003 0.000 1.229 220 P CA 0.473 63.516 63.100 -0.094 0.000 0.788 220 P CB 0.004 31.627 31.700 -0.129 0.000 1.072 221 R N -1.682 118.826 120.500 0.013 0.000 2.468 221 R HA 0.265 4.605 4.340 0.000 0.000 0.280 221 R C -0.155 176.262 176.300 0.196 0.000 0.963 221 R CA -0.417 55.752 56.100 0.116 0.000 1.083 221 R CB -0.414 29.893 30.300 0.011 0.000 1.200 221 R HN -0.142 nan 8.270 nan 0.000 0.541 222 N N 1.556 120.286 118.700 0.051 0.000 2.438 222 N HA 0.073 4.813 4.740 0.000 0.000 0.282 222 N C -1.561 173.779 175.510 -0.282 0.000 1.037 222 N CA -0.414 52.497 53.050 -0.231 0.000 0.942 222 N CB 1.309 39.442 38.487 -0.590 0.000 1.136 222 N HN 0.314 nan 8.380 nan 0.000 0.481 223 H N 1.909 120.610 119.070 -0.616 0.000 2.541 223 H HA 0.364 4.920 4.556 0.000 0.000 0.316 223 H C -1.029 173.913 175.328 -0.642 0.000 1.043 223 H CA -0.515 55.023 56.048 -0.850 0.000 1.232 223 H CB 0.183 29.400 29.762 -0.910 0.000 1.406 223 H HN 0.347 nan 8.280 nan 0.000 0.469 224 F N 4.756 124.590 119.950 -0.192 0.000 2.361 224 F HA 0.375 4.903 4.527 0.000 0.000 0.364 224 F C 0.319 176.170 175.800 0.085 0.000 1.117 224 F CA -0.705 57.390 58.000 0.158 0.000 1.071 224 F CB 1.094 40.286 39.000 0.319 0.000 1.188 224 F HN 0.389 nan 8.300 nan 0.000 0.464 225 R N 3.041 123.787 120.500 0.410 0.000 2.393 225 R HA 0.558 4.898 4.340 0.000 0.000 0.315 225 R C -1.421 174.962 176.300 0.137 0.000 0.952 225 R CA -0.511 55.730 56.100 0.234 0.000 0.842 225 R CB 1.342 31.787 30.300 0.242 0.000 1.163 225 R HN 0.826 nan 8.270 nan 0.000 0.450 226 c N 4.552 123.036 118.600 -0.194 0.000 2.347 226 c HA 0.365 4.935 4.570 0.000 0.000 0.353 226 c C -0.291 173.632 174.090 -0.280 0.000 1.273 226 c CA -0.198 55.782 56.329 -0.581 0.000 1.861 226 c CB 0.640 42.597 42.510 -0.921 0.000 2.420 226 c HN 0.896 nan 8.230 nan 0.000 0.542 227 Q N 4.699 124.387 119.800 -0.187 0.000 2.330 227 Q HA 0.676 5.016 4.340 0.000 0.000 0.269 227 Q C -1.756 174.186 176.000 -0.097 0.000 1.022 227 Q CA -0.499 55.233 55.803 -0.119 0.000 0.796 227 Q CB 1.716 30.392 28.738 -0.103 0.000 1.271 227 Q HN 0.649 nan 8.270 nan 0.000 0.450 228 V N 4.035 123.879 119.914 -0.115 0.000 2.357 228 V HA 0.224 4.344 4.120 0.000 0.000 0.284 228 V C -0.481 175.550 176.094 -0.105 0.000 1.018 228 V CA -0.715 61.520 62.300 -0.109 0.000 0.841 228 V CB 1.366 33.106 31.823 -0.138 0.000 0.991 228 V HN 0.803 nan 8.190 nan 0.000 0.437 229 Q N 4.337 124.076 119.800 -0.102 0.000 2.314 229 Q HA 0.380 4.721 4.340 0.000 0.000 0.257 229 Q C -1.242 174.603 176.000 -0.259 0.000 0.975 229 Q CA 0.050 55.729 55.803 -0.206 0.000 0.933 229 Q CB 0.876 29.486 28.738 -0.213 0.000 1.195 229 Q HN 0.586 nan 8.270 nan 0.000 0.426 230 F N 4.784 124.479 119.950 -0.425 0.000 2.443 230 F HA 0.467 4.994 4.527 0.000 0.000 0.335 230 F C -1.559 173.965 175.800 -0.460 0.000 1.104 230 F CA -0.881 56.910 58.000 -0.348 0.000 1.013 230 F CB 0.865 39.746 39.000 -0.198 0.000 1.136 230 F HN 0.548 nan 8.300 nan 0.000 0.470 231 Y N 5.269 124.970 120.300 -0.999 0.000 2.478 231 Y HA 0.568 5.118 4.550 0.000 0.000 0.329 231 Y C 0.549 175.879 175.900 -0.950 0.000 0.967 231 Y CA -0.349 57.317 58.100 -0.723 0.000 1.255 231 Y CB 1.206 39.329 38.460 -0.561 0.000 1.103 231 Y HN 0.766 nan 8.280 nan 0.000 0.497 232 G N 1.668 110.107 108.800 -0.602 0.000 3.286 232 G HA2 0.461 4.421 3.960 0.000 0.000 0.166 232 G HA3 0.461 4.421 3.960 0.000 0.000 0.166 232 G C -0.861 174.012 174.900 -0.044 0.000 1.155 232 G CA -0.655 44.260 45.100 -0.309 0.000 0.871 232 G HN 0.188 nan 8.290 nan 0.000 0.637 233 L N 0.709 121.931 121.223 -0.001 0.000 2.475 233 L HA 0.511 4.851 4.340 0.000 0.000 0.253 233 L C 1.223 178.083 176.870 -0.016 0.000 1.198 233 L CA -0.470 54.369 54.840 -0.002 0.000 0.814 233 L CB 1.151 43.185 42.059 -0.041 0.000 1.134 233 L HN 0.659 nan 8.230 nan 0.000 0.478 234 S N -0.818 114.881 115.700 -0.002 0.000 2.739 234 S HA 0.406 4.877 4.470 0.000 0.000 0.306 234 S C 0.688 175.281 174.600 -0.013 0.000 1.115 234 S CA -0.474 57.722 58.200 -0.006 0.000 0.985 234 S CB 1.046 64.251 63.200 0.007 0.000 1.133 234 S HN 0.533 nan 8.310 nan 0.000 0.541 235 E N 1.297 121.489 120.200 -0.014 0.000 2.219 235 E HA -0.179 4.172 4.350 0.000 0.000 0.198 235 E C 1.210 177.813 176.600 0.005 0.000 0.998 235 E CA 1.942 58.336 56.400 -0.010 0.000 0.818 235 E CB -0.716 28.977 29.700 -0.011 0.000 0.741 235 E HN 0.768 nan 8.360 nan 0.000 0.477 236 N N 0.549 119.253 118.700 0.007 0.000 2.446 236 N HA -0.026 4.714 4.740 0.000 0.000 0.179 236 N C -0.246 175.282 175.510 0.030 0.000 1.054 236 N CA 0.271 53.329 53.050 0.013 0.000 0.905 236 N CB 0.249 38.738 38.487 0.002 0.000 0.973 236 N HN 0.071 nan 8.380 nan 0.000 0.448 237 D N 1.528 121.952 120.400 0.041 0.000 2.424 237 D HA -0.003 4.637 4.640 0.000 0.000 0.244 237 D C 0.109 176.478 176.300 0.115 0.000 1.134 237 D CA 0.391 54.437 54.000 0.076 0.000 0.881 237 D CB 0.908 41.760 40.800 0.087 0.000 1.191 237 D HN 0.177 nan 8.370 nan 0.000 0.445 238 E N 1.495 121.771 120.200 0.126 0.000 2.373 238 E HA 0.238 4.588 4.350 0.000 0.000 0.263 238 E C -1.094 175.672 176.600 0.275 0.000 1.073 238 E CA -0.425 56.062 56.400 0.145 0.000 0.894 238 E CB 1.010 30.758 29.700 0.081 0.000 1.008 238 E HN 0.382 nan 8.360 nan 0.000 0.420 239 W N 3.754 125.051 121.300 -0.005 0.000 3.624 239 W HA 0.185 4.845 4.660 0.000 0.000 0.312 239 W C -0.950 175.562 176.519 -0.012 0.000 1.203 239 W CA -0.205 57.134 57.345 -0.010 0.000 1.225 239 W CB 1.621 31.074 29.460 -0.011 0.000 1.321 239 W HN 0.695 nan 8.180 nan 0.000 0.506 240 T N 0.032 114.203 114.554 -0.637 0.000 3.144 240 T HA 0.166 4.516 4.350 0.000 0.000 0.290 240 T C 0.105 174.525 174.700 -0.467 0.000 0.966 240 T CA -0.058 61.808 62.100 -0.389 0.000 0.907 240 T CB 0.475 69.200 68.868 -0.239 0.000 1.152 240 T HN 0.304 nan 8.240 nan 0.000 0.532 241 Q N 1.593 120.882 119.800 -0.852 0.000 2.396 241 Q HA 0.306 4.646 4.340 0.000 0.000 0.221 241 Q C 0.418 176.389 176.000 -0.049 0.000 1.025 241 Q CA -0.356 55.197 55.803 -0.417 0.000 0.946 241 Q CB 0.800 29.265 28.738 -0.455 0.000 1.224 241 Q HN 0.174 nan 8.270 nan 0.000 0.539 242 D N 0.487 120.894 120.400 0.012 0.000 2.144 242 D HA -0.084 4.556 4.640 0.000 0.000 0.200 242 D C 0.611 176.994 176.300 0.139 0.000 0.978 242 D CA 0.890 54.931 54.000 0.068 0.000 0.833 242 D CB 0.154 40.981 40.800 0.044 0.000 0.961 242 D HN 0.461 nan 8.370 nan 0.000 0.470 243 R N 0.708 121.322 120.500 0.190 0.000 2.679 243 R HA 0.467 4.807 4.340 0.000 0.000 0.269 243 R C 0.153 176.616 176.300 0.272 0.000 1.076 243 R CA -0.461 55.760 56.100 0.200 0.000 1.160 243 R CB 0.467 30.881 30.300 0.191 0.000 1.054 243 R HN -0.134 nan 8.270 nan 0.000 0.507 244 A N 1.610 124.497 122.820 0.112 0.000 2.448 244 A HA 0.105 4.425 4.320 0.000 0.000 0.239 244 A C -0.115 177.298 177.584 -0.286 0.000 1.080 244 A CA -0.326 51.708 52.037 -0.005 0.000 0.779 244 A CB 0.076 19.047 19.000 -0.049 0.000 1.026 244 A HN 0.793 nan 8.150 nan 0.000 0.499 245 K N 1.326 121.345 120.400 -0.635 0.000 2.484 245 K HA 0.155 4.475 4.320 0.000 0.000 0.280 245 K C -2.279 173.887 176.600 -0.724 0.000 1.013 245 K CA -0.888 54.630 56.287 -1.282 0.000 1.029 245 K CB 0.309 32.313 32.500 -0.828 0.000 0.902 245 K HN 0.355 nan 8.250 nan 0.000 0.481 246 P HA 0.037 nan 4.420 nan 0.000 0.238 246 P C -0.661 176.606 177.300 -0.055 0.000 1.794 246 P CA -0.486 62.446 63.100 -0.281 0.000 1.088 246 P CB -0.037 31.541 31.700 -0.204 0.000 1.923 247 V N -0.101 119.764 119.914 -0.081 0.000 3.051 247 V HA 0.260 4.380 4.120 0.000 0.000 0.306 247 V C 0.647 176.789 176.094 0.080 0.000 1.083 247 V CA -0.331 61.954 62.300 -0.025 0.000 1.104 247 V CB -0.498 31.288 31.823 -0.062 0.000 1.027 247 V HN 0.242 nan 8.190 nan 0.000 0.483 248 T N 4.903 119.448 114.554 -0.015 0.000 2.800 248 T HA 0.276 4.626 4.350 0.000 0.000 0.283 248 T C 0.048 174.713 174.700 -0.059 0.000 0.999 248 T CA 0.730 62.773 62.100 -0.094 0.000 1.176 248 T CB -0.632 68.165 68.868 -0.119 0.000 0.973 248 T HN 1.077 nan 8.240 nan 0.000 0.519 249 Q N 2.106 121.877 119.800 -0.049 0.000 2.633 249 Q HA 0.528 4.868 4.340 0.000 0.000 0.289 249 Q C -1.755 174.195 176.000 -0.083 0.000 0.940 249 Q CA -1.058 54.714 55.803 -0.052 0.000 0.785 249 Q CB 1.164 29.896 28.738 -0.010 0.000 1.467 249 Q HN 0.518 nan 8.270 nan 0.000 0.401 250 I N 1.941 122.448 120.570 -0.104 0.000 2.307 250 I HA 0.356 4.526 4.170 0.000 0.000 0.289 250 I C -0.694 175.361 176.117 -0.104 0.000 1.021 250 I CA -1.046 60.181 61.300 -0.121 0.000 1.224 250 I CB 1.686 39.592 38.000 -0.156 0.000 1.376 250 I HN 0.365 nan 8.210 nan 0.000 0.470 251 V N 5.613 125.470 119.914 -0.096 0.000 2.427 251 V HA 0.552 4.672 4.120 0.000 0.000 0.286 251 V C 0.082 176.113 176.094 -0.104 0.000 1.034 251 V CA -0.328 61.917 62.300 -0.091 0.000 0.893 251 V CB 1.420 33.192 31.823 -0.085 0.000 0.982 251 V HN 0.867 nan 8.190 nan 0.000 0.452 252 S N 2.937 118.578 115.700 -0.099 0.000 2.546 252 S HA 0.923 5.393 4.470 0.000 0.000 0.274 252 S C -0.658 173.890 174.600 -0.086 0.000 1.121 252 S CA -0.564 57.569 58.200 -0.112 0.000 0.887 252 S CB 2.100 65.216 63.200 -0.140 0.000 1.094 252 S HN 1.267 nan 8.310 nan 0.000 0.474 253 A N 1.650 124.413 122.820 -0.096 0.000 2.350 253 A HA 0.870 5.191 4.320 0.000 0.000 0.324 253 A C -0.342 177.206 177.584 -0.060 0.000 1.118 253 A CA -0.816 51.177 52.037 -0.073 0.000 0.783 253 A CB 1.091 20.043 19.000 -0.080 0.000 1.236 253 A HN 1.012 nan 8.150 nan 0.000 0.457 254 E N 0.487 120.659 120.200 -0.047 0.000 2.359 254 E HA 0.836 5.186 4.350 0.000 0.000 0.266 254 E C -0.734 175.824 176.600 -0.071 0.000 0.920 254 E CA -1.023 55.321 56.400 -0.093 0.000 0.788 254 E CB 2.208 31.795 29.700 -0.189 0.000 1.279 254 E HN 1.111 nan 8.360 nan 0.000 0.438 255 A N 1.192 123.953 122.820 -0.099 0.000 2.574 255 A HA 0.564 4.884 4.320 0.000 0.000 0.297 255 A C -1.996 175.588 177.584 -0.000 0.000 1.062 255 A CA -0.911 51.174 52.037 0.080 0.000 0.686 255 A CB 0.649 19.834 19.000 0.308 0.000 1.285 255 A HN 0.613 nan 8.150 nan 0.000 0.403 256 W N 0.794 122.151 121.300 0.095 0.000 2.415 256 W HA 0.556 5.216 4.660 0.000 0.000 0.355 256 W C 1.038 177.484 176.519 -0.123 0.000 1.161 256 W CA 0.317 57.673 57.345 0.019 0.000 1.315 256 W CB 1.068 30.491 29.460 -0.062 0.000 1.261 256 W HN 1.030 nan 8.180 nan 0.000 0.636 257 G N 1.366 110.164 108.800 -0.003 0.000 2.432 257 G HA2 0.304 4.264 3.960 0.000 0.000 0.239 257 G HA3 0.304 4.264 3.960 0.000 0.000 0.239 257 G C -0.457 174.035 174.900 -0.680 0.000 1.291 257 G CA -0.679 44.005 45.100 -0.694 0.000 0.863 257 G HN 0.382 nan 8.290 nan 0.000 0.560 258 R N 2.012 121.870 120.500 -1.070 0.000 2.310 258 R HA 0.396 4.737 4.340 0.000 0.000 0.324 258 R C 0.978 177.094 176.300 -0.307 0.000 0.955 258 R CA -0.268 55.563 56.100 -0.448 0.000 0.830 258 R CB 1.771 31.977 30.300 -0.157 0.000 1.154 258 R HN 0.555 nan 8.270 nan 0.000 0.458 259 A N 2.693 125.411 122.820 -0.170 0.000 1.877 259 A HA -0.146 4.174 4.320 0.000 0.000 0.216 259 A C 0.425 177.988 177.584 -0.034 0.000 1.186 259 A CA 1.478 53.459 52.037 -0.094 0.000 0.620 259 A CB -0.406 18.552 19.000 -0.070 0.000 0.822 259 A HN 0.926 nan 8.150 nan 0.000 0.443 260 D N 0.000 120.391 120.400 -0.015 0.000 6.856 260 D HA 0.000 4.640 4.640 0.000 0.000 0.175 260 D CA 0.000 54.016 54.000 0.026 0.000 0.868 260 D CB 0.000 40.842 40.800 0.070 0.000 0.688 260 D HN 0.000 nan 8.370 nan 0.000 0.683