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 3hys_1_A DATA FIRST_RESID -13 DATA SEQUENCE ENLYFQGAMD PEFRVINLAY DDNGTGDPVV FIAGRGGAGR TWHPHQVPAF DATA SEQUENCE LAAGYRCITF DNRGIGATEN AEGFTTQTMV ADTAALIETL DIAPARVVGV DATA SEQUENCE SMGAFIAQEL MVVAPELVSS AVLMATRGRL DRARQFFNKA EAELYDSGVQ DATA SEQUENCE LPPTYDARAR LLENFSRKTL NDDVAVGDWI AMFSMWPIKS TPGLRCQLDC DATA SEQUENCE APQTNRLPAY RNIAAPVLVI GFADDVVTPP YLGREVADAL PNGRYLQIPD DATA SEQUENCE AGHLGFFERP EAVNTAMLKF FASVK 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 -13 E HA 0.000 nan 4.350 nan 0.000 0.291 -13 E C 0.000 176.547 176.600 -0.088 0.000 1.382 -13 E CA 0.000 56.369 56.400 -0.052 0.000 0.976 -13 E CB 0.000 29.663 29.700 -0.062 0.000 0.812 -12 N N 1.947 120.592 118.700 -0.092 0.000 2.648 -12 N HA 0.395 5.137 4.740 0.004 0.000 0.261 -12 N C -0.894 174.462 175.510 -0.257 0.000 1.138 -12 N CA -0.210 52.748 53.050 -0.153 0.000 0.804 -12 N CB 1.172 39.660 38.487 0.002 0.000 1.237 -12 N HN 0.080 nan 8.380 nan 0.000 0.532 -11 L N 1.822 122.741 121.223 -0.508 0.000 2.334 -11 L HA 0.603 4.945 4.340 0.004 0.000 0.275 -11 L C -0.862 175.590 176.870 -0.697 0.000 1.036 -11 L CA -0.732 53.781 54.840 -0.546 0.000 0.807 -11 L CB 0.665 42.123 42.059 -1.001 0.000 1.231 -11 L HN 0.352 nan 8.230 nan 0.000 0.438 -10 Y N 1.136 121.544 120.300 0.179 0.000 2.562 -10 Y HA 0.592 5.144 4.550 0.004 0.000 0.345 -10 Y C -0.416 175.779 175.900 0.492 0.000 1.045 -10 Y CA -0.865 57.423 58.100 0.314 0.000 1.028 -10 Y CB 2.105 40.631 38.460 0.109 0.000 1.297 -10 Y HN 0.408 nan 8.280 nan 0.000 0.463 -9 F N -0.891 119.286 119.950 0.377 0.000 2.603 -9 F HA 0.595 5.124 4.527 0.004 0.000 0.317 -9 F C -0.783 175.086 175.800 0.114 0.000 1.066 -9 F CA -1.533 56.559 58.000 0.153 0.000 0.941 -9 F CB 1.587 40.534 39.000 -0.089 0.000 1.291 -9 F HN 0.449 nan 8.300 nan 0.000 0.472 -8 Q N 1.874 121.750 119.800 0.127 0.000 2.296 -8 Q HA 0.471 4.813 4.340 0.004 0.000 0.263 -8 Q C 0.257 176.231 176.000 -0.044 0.000 1.026 -8 Q CA -0.122 55.676 55.803 -0.008 0.000 0.912 -8 Q CB 0.894 29.662 28.738 0.051 0.000 1.198 -8 Q HN 1.079 nan 8.270 nan 0.000 0.407 -7 G N 2.434 111.105 108.800 -0.215 0.000 2.616 -7 G HA2 0.448 4.410 3.960 0.004 0.000 0.268 -7 G HA3 0.448 4.410 3.960 0.004 0.000 0.268 -7 G C -0.525 174.374 174.900 -0.002 0.000 1.213 -7 G CA -0.136 44.894 45.100 -0.118 0.000 0.926 -7 G HN 0.860 nan 8.290 nan 0.000 0.523 -6 A N 0.025 122.864 122.820 0.032 0.000 2.448 -6 A HA 0.433 4.756 4.320 0.004 0.000 0.239 -6 A C 0.707 178.303 177.584 0.020 0.000 1.080 -6 A CA -0.220 51.839 52.037 0.036 0.000 0.779 -6 A CB 0.151 19.177 19.000 0.045 0.000 1.026 -6 A HN 0.815 nan 8.150 nan 0.000 0.499 -5 M N 1.914 121.534 119.600 0.033 0.000 2.238 -5 M HA 0.145 4.627 4.480 0.004 0.000 0.350 -5 M C -0.074 176.238 176.300 0.020 0.000 1.321 -5 M CA -0.241 55.082 55.300 0.038 0.000 1.097 -5 M CB 0.145 32.788 32.600 0.071 0.000 1.713 -5 M HN 0.894 nan 8.290 nan 0.000 0.455 -4 D N 5.707 126.104 120.400 -0.005 0.000 2.466 -4 D HA 0.364 5.006 4.640 0.004 0.000 0.262 -4 D C -2.410 173.798 176.300 -0.154 0.000 1.177 -4 D CA -1.887 52.096 54.000 -0.028 0.000 1.035 -4 D CB -0.138 40.667 40.800 0.009 0.000 1.105 -4 D HN 0.312 nan 8.370 nan 0.000 0.551 -3 P HA 0.054 nan 4.420 nan 0.000 0.237 -3 P C -0.160 176.662 177.300 -0.797 0.000 1.178 -3 P CA 0.781 63.655 63.100 -0.375 0.000 0.766 -3 P CB 0.209 31.793 31.700 -0.193 0.000 0.876 -2 E N -1.455 118.387 120.200 -0.596 0.000 2.451 -2 E HA 0.201 4.553 4.350 0.004 0.000 0.194 -2 E C -0.243 176.106 176.600 -0.419 0.000 1.027 -2 E CA -0.221 55.819 56.400 -0.601 0.000 0.914 -2 E CB -0.770 28.826 29.700 -0.172 0.000 1.054 -2 E HN 0.080 nan 8.360 nan 0.000 0.461 -1 F N -1.018 118.952 119.950 0.033 0.000 2.988 -1 F HA -0.317 4.212 4.527 0.004 0.000 0.287 -1 F C 0.167 175.979 175.800 0.021 0.000 0.781 -1 F CA 0.299 58.314 58.000 0.025 0.000 1.221 -1 F CB -2.235 36.777 39.000 0.021 0.000 1.392 -1 F HN -0.001 nan 8.300 nan 0.000 0.425 0 R N 0.050 120.600 120.500 0.084 0.000 2.474 0 R HA 0.771 5.113 4.340 0.004 0.000 0.295 0 R C -0.567 175.754 176.300 0.035 0.000 0.980 0 R CA -0.990 55.146 56.100 0.061 0.000 0.934 0 R CB 2.251 32.573 30.300 0.036 0.000 1.101 0 R HN 0.016 nan 8.270 nan 0.000 0.469 1 V N 5.101 125.031 119.914 0.027 0.000 2.357 1 V HA 0.409 4.531 4.120 0.004 0.000 0.284 1 V C 0.183 176.265 176.094 -0.020 0.000 1.018 1 V CA -0.603 61.700 62.300 0.006 0.000 0.841 1 V CB 1.060 32.891 31.823 0.015 0.000 0.991 1 V HN 0.640 nan 8.190 nan 0.000 0.437 2 I N 1.733 122.274 120.570 -0.048 0.000 3.023 2 I HA 0.739 4.912 4.170 0.004 0.000 0.312 2 I C -0.479 175.569 176.117 -0.114 0.000 1.056 2 I CA -0.914 60.343 61.300 -0.072 0.000 1.033 2 I CB 2.269 40.225 38.000 -0.073 0.000 1.233 2 I HN 0.330 nan 8.210 nan 0.000 0.462 3 N N 2.971 121.600 118.700 -0.119 0.000 2.487 3 N HA 0.645 5.387 4.740 0.004 0.000 0.292 3 N C -1.127 174.312 175.510 -0.118 0.000 1.108 3 N CA -0.341 52.627 53.050 -0.137 0.000 0.956 3 N CB 1.993 40.411 38.487 -0.116 0.000 1.176 3 N HN 0.528 nan 8.380 nan 0.000 0.484 4 L N 0.976 122.059 121.223 -0.234 0.000 2.385 4 L HA 0.616 4.959 4.340 0.004 0.000 0.273 4 L C 0.138 177.101 176.870 0.156 0.000 0.990 4 L CA -1.142 53.605 54.840 -0.155 0.000 0.821 4 L CB 1.838 43.583 42.059 -0.523 0.000 1.279 4 L HN 0.456 nan 8.230 nan 0.000 0.412 5 A N 2.833 125.802 122.820 0.249 0.000 2.388 5 A HA 0.566 4.888 4.320 0.004 0.000 0.257 5 A C -0.999 176.770 177.584 0.309 0.000 1.095 5 A CA 0.032 52.066 52.037 -0.004 0.000 0.791 5 A CB 0.213 19.145 19.000 -0.113 0.000 1.029 5 A HN 0.651 nan 8.150 nan 0.000 0.489 6 Y N -0.474 119.866 120.300 0.066 0.000 2.638 6 Y HA 0.815 5.367 4.550 0.003 0.000 0.339 6 Y C -1.122 174.829 175.900 0.084 0.000 1.084 6 Y CA -1.760 56.465 58.100 0.207 0.000 1.068 6 Y CB 1.296 39.911 38.460 0.258 0.000 1.294 6 Y HN 0.483 nan 8.280 nan 0.000 0.480 7 D N 0.598 121.103 120.400 0.175 0.000 2.575 7 D HA 0.325 4.967 4.640 0.004 0.000 0.236 7 D C -2.032 174.398 176.300 0.217 0.000 1.075 7 D CA -0.144 53.897 54.000 0.067 0.000 0.860 7 D CB 2.097 43.026 40.800 0.215 0.000 1.475 7 D HN 0.712 nan 8.370 nan 0.000 0.474 8 D N 2.133 122.607 120.400 0.123 0.000 2.602 8 D HA 0.299 4.941 4.640 0.004 0.000 0.245 8 D C -1.313 175.057 176.300 0.117 0.000 1.325 8 D CA -0.432 53.675 54.000 0.179 0.000 0.952 8 D CB 0.710 41.652 40.800 0.236 0.000 1.317 8 D HN 0.238 nan 8.370 nan 0.000 0.577 9 N N 1.797 120.570 118.700 0.121 0.000 2.225 9 N HA 0.677 5.419 4.740 0.004 0.000 0.298 9 N C 0.127 175.693 175.510 0.093 0.000 1.076 9 N CA -0.206 52.904 53.050 0.101 0.000 0.792 9 N CB 2.137 40.696 38.487 0.119 0.000 1.498 9 N HN 0.728 nan 8.380 nan 0.000 0.474 10 G N -0.045 108.801 108.800 0.077 0.000 2.712 10 G HA2 -0.228 3.734 3.960 0.004 0.000 0.683 10 G HA3 -0.228 3.734 3.960 0.004 0.000 0.683 10 G C 0.229 175.161 174.900 0.053 0.000 1.320 10 G CA 0.125 45.267 45.100 0.070 0.000 0.847 10 G HN 0.644 nan 8.290 nan 0.000 0.553 11 T N -2.182 112.394 114.554 0.036 0.000 3.016 11 T HA 0.582 4.934 4.350 0.004 0.000 0.271 11 T C 1.542 176.241 174.700 -0.001 0.000 0.968 11 T CA 1.191 63.302 62.100 0.017 0.000 0.891 11 T CB 0.537 69.410 68.868 0.008 0.000 1.149 11 T HN 1.899 nan 8.240 nan 0.000 0.524 12 G N 1.190 109.987 108.800 -0.005 0.000 2.546 12 G HA2 0.403 4.365 3.960 0.004 0.000 0.239 12 G HA3 0.403 4.365 3.960 0.004 0.000 0.239 12 G C -0.802 174.069 174.900 -0.048 0.000 1.476 12 G CA -0.521 44.546 45.100 -0.054 0.000 1.064 12 G HN 0.262 nan 8.290 nan 0.000 0.561 13 D N 1.588 121.921 120.400 -0.111 0.000 2.417 13 D HA 0.306 4.949 4.640 0.004 0.000 0.250 13 D C -2.062 174.278 176.300 0.066 0.000 1.166 13 D CA -0.640 53.325 54.000 -0.058 0.000 0.881 13 D CB 1.203 41.921 40.800 -0.137 0.000 1.164 13 D HN -0.075 nan 8.370 nan 0.000 0.467 14 P HA 0.097 nan 4.420 nan 0.000 0.276 14 P C -0.688 176.559 177.300 -0.089 0.000 1.235 14 P CA -0.332 62.758 63.100 -0.016 0.000 0.772 14 P CB 0.820 32.487 31.700 -0.054 0.000 0.871 15 V N 4.780 124.623 119.914 -0.118 0.000 2.487 15 V HA 0.269 4.391 4.120 0.004 0.000 0.298 15 V C 0.118 176.004 176.094 -0.346 0.000 1.028 15 V CA -0.792 61.288 62.300 -0.367 0.000 0.860 15 V CB 2.261 33.716 31.823 -0.613 0.000 0.991 15 V HN 0.209 nan 8.190 nan 0.000 0.427 16 V N 5.390 125.075 119.914 -0.381 0.000 2.383 16 V HA 0.454 4.576 4.120 0.004 0.000 0.275 16 V C -0.454 175.399 176.094 -0.401 0.000 1.036 16 V CA -0.284 61.870 62.300 -0.242 0.000 0.889 16 V CB 1.008 32.729 31.823 -0.170 0.000 0.985 16 V HN 0.647 nan 8.190 nan 0.000 0.459 17 F N 5.238 124.999 119.950 -0.315 0.000 2.420 17 F HA 0.606 5.135 4.527 0.003 0.000 0.342 17 F C 0.308 176.031 175.800 -0.128 0.000 1.113 17 F CA -0.494 57.113 58.000 -0.655 0.000 1.059 17 F CB 1.327 39.422 39.000 -1.510 0.000 1.128 17 F HN 0.274 nan 8.300 nan 0.000 0.475 18 I N 3.615 124.289 120.570 0.173 0.000 2.411 18 I HA 0.486 4.658 4.170 0.004 0.000 0.284 18 I C 0.043 176.442 176.117 0.469 0.000 1.012 18 I CA -0.735 60.733 61.300 0.279 0.000 1.119 18 I CB 1.242 39.371 38.000 0.215 0.000 1.261 18 I HN 0.659 nan 8.210 nan 0.000 0.448 19 A N 4.600 127.652 122.820 0.387 0.000 2.296 19 A HA 0.750 5.073 4.320 0.004 0.000 0.264 19 A C 0.657 178.251 177.584 0.018 0.000 1.097 19 A CA -0.006 52.097 52.037 0.110 0.000 0.811 19 A CB 0.272 19.190 19.000 -0.137 0.000 1.072 19 A HN 0.776 nan 8.150 nan 0.000 0.495 20 G N -0.932 107.825 108.800 -0.072 0.000 2.588 20 G HA2 0.456 4.418 3.960 0.004 0.000 0.281 20 G HA3 0.456 4.418 3.960 0.004 0.000 0.281 20 G C 0.261 175.167 174.900 0.010 0.000 1.236 20 G CA -0.676 44.422 45.100 -0.003 0.000 0.969 20 G HN 0.959 nan 8.290 nan 0.000 0.504 21 R N -0.662 119.867 120.500 0.047 0.000 2.523 21 R HA 0.280 4.622 4.340 0.004 0.000 0.281 21 R C 1.450 177.761 176.300 0.019 0.000 0.969 21 R CA 1.498 57.625 56.100 0.046 0.000 1.093 21 R CB -0.302 30.028 30.300 0.050 0.000 0.917 21 R HN 1.360 nan 8.270 nan 0.000 0.408 22 G N 2.344 111.158 108.800 0.024 0.000 2.184 22 G HA2 -0.263 3.699 3.960 0.004 0.000 0.264 22 G HA3 -0.263 3.699 3.960 0.004 0.000 0.264 22 G C 0.279 175.186 174.900 0.012 0.000 0.975 22 G CA 0.077 45.189 45.100 0.020 0.000 0.642 22 G HN 0.964 nan 8.290 nan 0.000 0.536 23 G N 0.200 108.988 108.800 -0.020 0.000 2.325 23 G HA2 0.770 4.732 3.960 0.004 0.000 0.298 23 G HA3 0.770 4.732 3.960 0.004 0.000 0.298 23 G C 0.311 175.203 174.900 -0.014 0.000 1.134 23 G CA 0.792 45.861 45.100 -0.052 0.000 0.876 23 G HN 1.381 nan 8.290 nan 0.000 0.452 24 A N 1.828 124.686 122.820 0.063 0.000 2.287 24 A HA 0.659 4.981 4.320 0.004 0.000 0.273 24 A C 1.832 179.477 177.584 0.100 0.000 1.091 24 A CA 0.283 52.374 52.037 0.091 0.000 0.817 24 A CB 0.557 19.646 19.000 0.149 0.000 1.069 24 A HN 1.213 nan 8.150 nan 0.000 0.492 25 G N -0.369 108.517 108.800 0.142 0.000 2.475 25 G HA2 -0.275 3.687 3.960 0.004 0.000 0.220 25 G HA3 -0.275 3.687 3.960 0.004 0.000 0.220 25 G C 1.487 176.650 174.900 0.438 0.000 1.125 25 G CA 1.193 46.471 45.100 0.296 0.000 0.755 25 G HN 0.835 nan 8.290 nan 0.000 0.565 26 R N 0.668 121.383 120.500 0.358 0.000 2.200 26 R HA -0.116 4.226 4.340 0.004 0.000 0.234 26 R C 2.672 179.317 176.300 0.575 0.000 1.127 26 R CA 1.866 58.223 56.100 0.428 0.000 0.989 26 R CB -0.605 29.834 30.300 0.233 0.000 0.869 26 R HN 0.477 nan 8.270 nan 0.000 0.459 27 T N -2.959 111.814 114.554 0.365 0.000 2.897 27 T HA -0.154 4.199 4.350 0.004 0.000 0.271 27 T C 1.292 176.096 174.700 0.174 0.000 1.084 27 T CA 1.046 63.210 62.100 0.106 0.000 1.123 27 T CB -0.368 68.329 68.868 -0.285 0.000 0.865 27 T HN 0.512 nan 8.240 nan 0.000 0.496 28 W N 0.395 121.836 121.300 0.236 0.000 2.863 28 W HA 0.282 4.944 4.660 0.003 0.000 0.258 28 W C 2.534 178.958 176.519 -0.159 0.000 1.298 28 W CA -0.317 57.011 57.345 -0.027 0.000 1.451 28 W CB -0.085 29.132 29.460 -0.404 0.000 1.107 28 W HN 0.350 nan 8.180 nan 0.000 0.641 29 H N 0.085 119.285 119.070 0.218 0.000 2.389 29 H HA -0.043 4.515 4.556 0.004 0.000 0.299 29 H C -0.685 174.666 175.328 0.038 0.000 1.081 29 H CA 1.389 57.505 56.048 0.115 0.000 1.345 29 H CB -1.584 28.259 29.762 0.136 0.000 1.393 29 H HN 0.101 nan 8.280 nan 0.000 0.520 30 P HA -0.088 nan 4.420 nan 0.000 0.219 30 P C 1.086 178.045 177.300 -0.568 0.000 1.150 30 P CA 1.406 64.348 63.100 -0.263 0.000 0.814 30 P CB 0.222 31.696 31.700 -0.378 0.000 0.787 31 H N -3.037 115.974 119.070 -0.098 0.000 3.067 31 H HA 0.248 4.807 4.556 0.004 0.000 0.241 31 H C 1.573 176.947 175.328 0.075 0.000 0.961 31 H CA 0.339 56.342 56.048 -0.076 0.000 1.123 31 H CB 0.305 29.924 29.762 -0.238 0.000 1.448 31 H HN 0.016 nan 8.280 nan 0.000 0.457 32 Q N 0.704 120.635 119.800 0.218 0.000 2.107 32 Q HA 0.042 4.384 4.340 0.004 0.000 0.195 32 Q C 2.526 178.591 176.000 0.108 0.000 0.964 32 Q CA 0.864 56.804 55.803 0.229 0.000 0.833 32 Q CB -0.189 28.633 28.738 0.139 0.000 0.910 32 Q HN 0.049 nan 8.270 nan 0.000 0.465 33 V N 1.891 121.699 119.914 -0.178 0.000 2.282 33 V HA -0.229 3.893 4.120 0.004 0.000 0.249 33 V C -0.944 175.181 176.094 0.053 0.000 1.057 33 V CA 2.227 64.407 62.300 -0.199 0.000 1.032 33 V CB -1.555 29.981 31.823 -0.478 0.000 0.645 33 V HN 0.279 nan 8.190 nan 0.000 0.447 34 P HA -0.134 nan 4.420 nan 0.000 0.216 34 P C 1.652 179.040 177.300 0.147 0.000 1.150 34 P CA 1.989 65.151 63.100 0.103 0.000 0.837 34 P CB -0.134 31.614 31.700 0.080 0.000 0.786 35 A N -1.805 121.129 122.820 0.189 0.000 1.929 35 A HA -0.113 4.210 4.320 0.004 0.000 0.216 35 A C 1.992 179.691 177.584 0.192 0.000 1.176 35 A CA 1.147 53.285 52.037 0.170 0.000 0.628 35 A CB -1.673 17.426 19.000 0.165 0.000 0.816 35 A HN 0.082 nan 8.150 nan 0.000 0.444 36 F N 0.100 120.134 119.950 0.140 0.000 2.146 36 F HA -0.086 4.443 4.527 0.003 0.000 0.298 36 F C 2.147 178.092 175.800 0.241 0.000 1.096 36 F CA 1.167 59.293 58.000 0.211 0.000 1.275 36 F CB -0.264 38.852 39.000 0.194 0.000 1.008 36 F HN 0.093 nan 8.300 nan 0.000 0.480 37 L N -0.405 121.014 121.223 0.327 0.000 2.042 37 L HA -0.263 4.079 4.340 0.004 0.000 0.210 37 L C 2.707 179.665 176.870 0.146 0.000 1.076 37 L CA 1.229 56.192 54.840 0.206 0.000 0.749 37 L CB -1.034 41.111 42.059 0.143 0.000 0.893 37 L HN 0.152 nan 8.230 nan 0.000 0.432 38 A N -0.144 122.755 122.820 0.132 0.000 2.015 38 A HA -0.052 4.270 4.320 0.004 0.000 0.219 38 A C 2.252 179.879 177.584 0.072 0.000 1.163 38 A CA 1.444 53.532 52.037 0.085 0.000 0.646 38 A CB -0.489 18.555 19.000 0.074 0.000 0.806 38 A HN 0.396 nan 8.150 nan 0.000 0.448 39 A N -1.456 121.430 122.820 0.109 0.000 2.259 39 A HA 0.426 4.749 4.320 0.004 0.000 0.208 39 A C 1.627 179.211 177.584 -0.000 0.000 1.201 39 A CA 1.003 53.096 52.037 0.093 0.000 0.824 39 A CB -1.122 17.978 19.000 0.167 0.000 0.838 39 A HN 1.841 nan 8.150 nan 0.000 0.485 40 G N -1.847 106.959 108.800 0.011 0.000 2.160 40 G HA2 -0.298 3.664 3.960 0.004 0.000 0.251 40 G HA3 -0.298 3.664 3.960 0.004 0.000 0.251 40 G C -0.112 174.665 174.900 -0.204 0.000 1.008 40 G CA 0.482 45.524 45.100 -0.097 0.000 0.724 40 G HN 0.478 nan 8.290 nan 0.000 0.514 41 Y N -0.621 119.724 120.300 0.075 0.000 2.403 41 Y HA 0.649 5.201 4.550 0.004 0.000 0.323 41 Y C 0.966 176.923 175.900 0.096 0.000 1.226 41 Y CA -0.757 57.400 58.100 0.096 0.000 1.235 41 Y CB 0.928 39.523 38.460 0.225 0.000 1.248 41 Y HN 0.251 nan 8.280 nan 0.000 0.489 42 R N 1.404 122.041 120.500 0.228 0.000 2.407 42 R HA 0.647 4.989 4.340 0.004 0.000 0.303 42 R C -1.862 174.533 176.300 0.159 0.000 0.981 42 R CA -0.359 55.828 56.100 0.147 0.000 0.905 42 R CB 0.543 30.890 30.300 0.079 0.000 1.099 42 R HN 0.775 nan 8.270 nan 0.000 0.459 43 C N 6.121 125.509 119.300 0.146 0.000 2.298 43 C HA 0.533 4.995 4.460 0.004 0.000 0.323 43 C C -0.346 174.731 174.990 0.144 0.000 1.284 43 C CA -0.968 58.145 59.018 0.159 0.000 1.577 43 C CB 0.471 28.235 27.740 0.041 0.000 2.249 43 C HN 0.629 nan 8.230 nan 0.000 0.497 44 I N 4.303 124.974 120.570 0.170 0.000 2.330 44 I HA 0.435 4.607 4.170 0.004 0.000 0.289 44 I C 0.633 176.926 176.117 0.292 0.000 1.001 44 I CA 0.253 61.669 61.300 0.193 0.000 1.193 44 I CB 1.166 39.204 38.000 0.064 0.000 1.345 44 I HN 0.792 nan 8.210 nan 0.000 0.461 45 T N 3.593 118.360 114.554 0.356 0.000 2.924 45 T HA 0.891 5.243 4.350 0.004 0.000 0.291 45 T C -0.633 174.438 174.700 0.617 0.000 1.045 45 T CA -0.635 61.738 62.100 0.455 0.000 1.015 45 T CB 2.491 71.604 68.868 0.409 0.000 1.103 45 T HN 0.417 nan 8.240 nan 0.000 0.496 46 F N -1.517 118.633 119.950 0.333 0.000 2.741 46 F HA 0.664 5.193 4.527 0.003 0.000 0.311 46 F C -2.018 173.956 175.800 0.290 0.000 1.149 46 F CA -1.355 56.843 58.000 0.330 0.000 0.930 46 F CB 0.595 39.827 39.000 0.387 0.000 1.312 46 F HN 0.375 nan 8.300 nan 0.000 0.450 47 D N 2.440 123.018 120.400 0.296 0.000 2.411 47 D HA 0.219 4.861 4.640 0.004 0.000 0.225 47 D C -0.345 176.018 176.300 0.105 0.000 1.156 47 D CA 0.007 54.073 54.000 0.110 0.000 0.874 47 D CB 0.245 41.136 40.800 0.151 0.000 1.034 47 D HN 0.412 nan 8.370 nan 0.000 0.502 48 N N 1.557 120.175 118.700 -0.136 0.000 2.237 48 N HA -0.133 4.609 4.740 0.004 0.000 0.245 48 N C 0.664 176.181 175.510 0.012 0.000 1.239 48 N CA 0.290 53.328 53.050 -0.020 0.000 0.842 48 N CB 0.555 39.004 38.487 -0.063 0.000 1.089 48 N HN 0.377 nan 8.380 nan 0.000 0.454 49 R N 0.708 121.179 120.500 -0.049 0.000 2.537 49 R HA 0.090 4.432 4.340 0.004 0.000 0.281 49 R C 0.951 177.055 176.300 -0.327 0.000 0.988 49 R CA 1.218 57.141 56.100 -0.295 0.000 1.077 49 R CB -0.299 29.643 30.300 -0.597 0.000 0.932 49 R HN 0.809 nan 8.270 nan 0.000 0.409 50 G N 3.771 112.461 108.800 -0.183 0.000 2.176 50 G HA2 -0.182 3.780 3.960 0.004 0.000 0.232 50 G HA3 -0.182 3.780 3.960 0.004 0.000 0.232 50 G C -0.186 174.754 174.900 0.066 0.000 0.986 50 G CA -0.039 45.097 45.100 0.060 0.000 0.643 50 G HN 0.479 nan 8.290 nan 0.000 0.522 51 I N 0.643 121.233 120.570 0.034 0.000 2.569 51 I HA 0.638 4.810 4.170 0.004 0.000 0.296 51 I C 1.416 177.566 176.117 0.055 0.000 1.028 51 I CA 0.595 61.925 61.300 0.049 0.000 1.082 51 I CB 0.680 38.705 38.000 0.041 0.000 1.264 51 I HN 1.119 nan 8.210 nan 0.000 0.429 52 G N 5.007 113.843 108.800 0.060 0.000 2.574 52 G HA2 -0.322 3.640 3.960 0.004 0.000 0.301 52 G HA3 -0.322 3.640 3.960 0.004 0.000 0.301 52 G C 0.944 175.881 174.900 0.062 0.000 1.166 52 G CA 0.907 46.045 45.100 0.063 0.000 0.971 52 G HN 0.908 nan 8.290 nan 0.000 0.542 53 A N -0.418 122.448 122.820 0.077 0.000 2.119 53 A HA 0.372 4.695 4.320 0.004 0.000 0.217 53 A C 2.208 179.819 177.584 0.045 0.000 1.153 53 A CA 2.917 54.995 52.037 0.069 0.000 0.692 53 A CB -0.570 18.493 19.000 0.104 0.000 0.799 53 A HN 2.120 nan 8.150 nan 0.000 0.458 54 T N -1.960 112.618 114.554 0.039 0.000 3.214 54 T HA 0.186 4.539 4.350 0.004 0.000 0.264 54 T C 1.027 175.747 174.700 0.034 0.000 1.012 54 T CA 0.407 62.516 62.100 0.015 0.000 0.901 54 T CB -0.203 68.646 68.868 -0.031 0.000 1.070 54 T HN 0.697 nan 8.240 nan 0.000 0.561 55 E N 1.471 121.701 120.200 0.050 0.000 2.265 55 E HA -0.167 4.185 4.350 0.004 0.000 0.196 55 E C 1.287 177.937 176.600 0.083 0.000 0.996 55 E CA 0.843 57.283 56.400 0.067 0.000 0.832 55 E CB -0.323 29.416 29.700 0.064 0.000 0.756 55 E HN 0.384 nan 8.360 nan 0.000 0.491 56 N N 1.018 119.762 118.700 0.074 0.000 2.398 56 N HA 0.112 4.854 4.740 0.004 0.000 0.188 56 N C -0.004 175.567 175.510 0.102 0.000 1.122 56 N CA 0.623 53.722 53.050 0.082 0.000 0.866 56 N CB 0.460 38.984 38.487 0.063 0.000 0.970 56 N HN 0.233 nan 8.380 nan 0.000 0.462 57 A N 1.631 124.523 122.820 0.120 0.000 2.498 57 A HA 0.202 4.524 4.320 0.004 0.000 0.239 57 A C 0.673 178.458 177.584 0.335 0.000 1.068 57 A CA 0.144 52.290 52.037 0.181 0.000 0.766 57 A CB 0.181 19.231 19.000 0.082 0.000 1.003 57 A HN 0.425 nan 8.150 nan 0.000 0.497 58 E N 0.437 120.806 120.200 0.281 0.000 2.460 58 E HA 0.605 4.957 4.350 0.004 0.000 0.277 58 E C 0.348 177.006 176.600 0.097 0.000 1.010 58 E CA -0.848 55.629 56.400 0.129 0.000 0.838 58 E CB 0.591 30.306 29.700 0.027 0.000 1.448 58 E HN 1.861 nan 8.360 nan 0.000 0.462 59 G N 0.275 109.015 108.800 -0.100 0.000 2.179 59 G HA2 -0.275 3.687 3.960 0.004 0.000 0.257 59 G HA3 -0.275 3.687 3.960 0.004 0.000 0.257 59 G C -0.269 174.621 174.900 -0.016 0.000 1.010 59 G CA 0.951 46.007 45.100 -0.074 0.000 0.736 59 G HN 0.534 nan 8.290 nan 0.000 0.513 60 F N -0.364 119.570 119.950 -0.027 0.000 2.572 60 F HA 0.944 5.473 4.527 0.003 0.000 0.342 60 F C 0.426 176.227 175.800 0.002 0.000 1.064 60 F CA -0.615 57.376 58.000 -0.016 0.000 1.008 60 F CB 1.191 40.191 39.000 -0.000 0.000 1.303 60 F HN 0.404 nan 8.300 nan 0.000 0.492 61 T N -3.913 110.777 114.554 0.227 0.000 2.804 61 T HA 0.314 4.666 4.350 0.004 0.000 0.290 61 T C 0.487 175.317 174.700 0.217 0.000 1.099 61 T CA -0.244 61.927 62.100 0.119 0.000 1.011 61 T CB 1.012 69.925 68.868 0.075 0.000 1.291 61 T HN 0.630 nan 8.240 nan 0.000 0.523 62 T N 0.984 115.649 114.554 0.184 0.000 2.665 62 T HA -0.155 4.197 4.350 0.004 0.000 0.268 62 T C 1.951 176.724 174.700 0.123 0.000 1.035 62 T CA 2.046 64.263 62.100 0.195 0.000 1.151 62 T CB -0.522 68.489 68.868 0.238 0.000 0.862 62 T HN 0.604 nan 8.240 nan 0.000 0.438 63 Q N 0.779 120.636 119.800 0.095 0.000 2.135 63 Q HA -0.067 4.275 4.340 0.004 0.000 0.204 63 Q C 2.603 178.650 176.000 0.079 0.000 0.981 63 Q CA 1.676 57.518 55.803 0.064 0.000 0.856 63 Q CB -1.125 27.644 28.738 0.052 0.000 0.902 63 Q HN 0.549 nan 8.270 nan 0.000 0.425 64 T N 0.206 114.828 114.554 0.114 0.000 2.720 64 T HA -0.153 4.199 4.350 0.004 0.000 0.268 64 T C 1.727 176.490 174.700 0.106 0.000 1.037 64 T CA 1.574 63.742 62.100 0.113 0.000 1.144 64 T CB -0.194 68.773 68.868 0.166 0.000 0.864 64 T HN 0.251 nan 8.240 nan 0.000 0.444 65 M N 0.452 120.138 119.600 0.142 0.000 2.288 65 M HA 0.012 4.494 4.480 0.004 0.000 0.266 65 M C 2.477 178.851 176.300 0.123 0.000 1.072 65 M CA 0.763 56.149 55.300 0.143 0.000 1.132 65 M CB -0.471 32.242 32.600 0.188 0.000 1.386 65 M HN 0.071 nan 8.290 nan 0.000 0.432 66 V N 0.775 120.736 119.914 0.077 0.000 2.287 66 V HA -0.276 3.846 4.120 0.004 0.000 0.248 66 V C 2.655 178.768 176.094 0.031 0.000 1.053 66 V CA 2.200 64.520 62.300 0.032 0.000 1.027 66 V CB -1.097 30.722 31.823 -0.007 0.000 0.646 66 V HN 0.522 nan 8.190 nan 0.000 0.447 67 A N -0.391 122.455 122.820 0.043 0.000 1.930 67 A HA -0.213 4.109 4.320 0.004 0.000 0.217 67 A C 1.958 179.576 177.584 0.056 0.000 1.175 67 A CA 1.747 53.806 52.037 0.036 0.000 0.627 67 A CB -0.558 18.466 19.000 0.040 0.000 0.815 67 A HN 0.547 nan 8.150 nan 0.000 0.443 68 D N -0.287 120.171 120.400 0.098 0.000 2.149 68 D HA -0.103 4.539 4.640 0.004 0.000 0.198 68 D C 1.907 178.274 176.300 0.110 0.000 0.990 68 D CA 1.930 56.044 54.000 0.190 0.000 0.839 68 D CB -0.564 40.376 40.800 0.232 0.000 0.948 68 D HN 0.423 nan 8.370 nan 0.000 0.460 69 T N 0.530 115.098 114.554 0.022 0.000 2.851 69 T HA 0.023 4.375 4.350 0.004 0.000 0.262 69 T C 2.072 176.644 174.700 -0.212 0.000 1.043 69 T CA 1.096 63.115 62.100 -0.134 0.000 1.140 69 T CB -0.236 68.644 68.868 0.020 0.000 0.872 69 T HN 0.169 nan 8.240 nan 0.000 0.446 70 A N 1.907 124.659 122.820 -0.112 0.000 1.892 70 A HA -0.028 4.294 4.320 0.004 0.000 0.218 70 A C 2.650 180.145 177.584 -0.148 0.000 1.188 70 A CA 2.145 54.114 52.037 -0.113 0.000 0.631 70 A CB -1.254 17.712 19.000 -0.056 0.000 0.822 70 A HN 0.520 nan 8.150 nan 0.000 0.447 71 A N -0.885 121.875 122.820 -0.100 0.000 1.933 71 A HA -0.001 4.321 4.320 0.004 0.000 0.218 71 A C 2.132 179.534 177.584 -0.303 0.000 1.175 71 A CA 1.759 53.750 52.037 -0.076 0.000 0.628 71 A CB -0.571 18.501 19.000 0.120 0.000 0.814 71 A HN 0.758 nan 8.150 nan 0.000 0.444 72 L N 0.081 120.894 121.223 -0.683 0.000 1.994 72 L HA -0.110 4.232 4.340 0.004 0.000 0.208 72 L C 2.231 178.685 176.870 -0.693 0.000 1.071 72 L CA 1.842 55.937 54.840 -1.242 0.000 0.745 72 L CB -0.575 40.439 42.059 -1.743 0.000 0.892 72 L HN 0.427 nan 8.230 nan 0.000 0.431 73 I N -0.322 119.960 120.570 -0.480 0.000 2.163 73 I HA -0.336 3.837 4.170 0.004 0.000 0.243 73 I C 2.439 178.414 176.117 -0.236 0.000 1.085 73 I CA 1.828 62.938 61.300 -0.315 0.000 1.347 73 I CB -0.385 37.477 38.000 -0.229 0.000 1.044 73 I HN 0.375 nan 8.210 nan 0.000 0.408 74 E N 0.030 120.111 120.200 -0.198 0.000 2.106 74 E HA -0.167 4.185 4.350 0.004 0.000 0.192 74 E C 2.107 178.629 176.600 -0.130 0.000 0.984 74 E CA 1.721 58.042 56.400 -0.132 0.000 0.806 74 E CB -0.103 29.542 29.700 -0.091 0.000 0.750 74 E HN 0.459 nan 8.360 nan 0.000 0.458 75 T N 1.199 115.649 114.554 -0.173 0.000 2.833 75 T HA -0.084 4.268 4.350 0.004 0.000 0.269 75 T C 1.736 176.349 174.700 -0.144 0.000 1.054 75 T CA 0.795 62.811 62.100 -0.141 0.000 1.135 75 T CB -0.027 68.746 68.868 -0.159 0.000 0.869 75 T HN 0.108 nan 8.240 nan 0.000 0.466 76 L N 0.551 121.648 121.223 -0.209 0.000 2.509 76 L HA 0.154 4.496 4.340 0.004 0.000 0.222 76 L C 0.716 177.524 176.870 -0.105 0.000 1.123 76 L CA 0.142 54.886 54.840 -0.160 0.000 0.856 76 L CB -0.283 41.644 42.059 -0.220 0.000 0.985 76 L HN 0.204 nan 8.230 nan 0.000 0.456 77 D N 0.937 121.272 120.400 -0.107 0.000 2.699 77 D HA -0.215 4.427 4.640 0.004 0.000 0.239 77 D C 0.565 176.818 176.300 -0.078 0.000 1.136 77 D CA 0.669 54.621 54.000 -0.079 0.000 0.668 77 D CB -0.887 39.881 40.800 -0.053 0.000 1.060 77 D HN 0.586 nan 8.370 nan 0.000 0.429 78 I N -3.179 117.331 120.570 -0.101 0.000 4.009 78 I HA 0.552 4.724 4.170 0.004 0.000 0.331 78 I C 0.814 176.875 176.117 -0.092 0.000 1.462 78 I CA -0.559 60.685 61.300 -0.093 0.000 1.117 78 I CB 0.296 38.232 38.000 -0.107 0.000 1.091 78 I HN 0.182 nan 8.210 nan 0.000 0.410 79 A N 3.534 126.302 122.820 -0.088 0.000 2.477 79 A HA 0.554 4.876 4.320 0.004 0.000 0.246 79 A C -2.191 175.357 177.584 -0.060 0.000 1.078 79 A CA -0.781 51.210 52.037 -0.076 0.000 0.770 79 A CB -0.533 18.425 19.000 -0.070 0.000 1.011 79 A HN 0.327 nan 8.150 nan 0.000 0.494 80 P HA 0.548 nan 4.420 nan 0.000 0.292 80 P C -0.612 176.646 177.300 -0.070 0.000 1.287 80 P CA -0.164 62.901 63.100 -0.058 0.000 0.800 80 P CB 1.566 33.241 31.700 -0.042 0.000 0.945 81 A N 3.939 126.707 122.820 -0.087 0.000 2.306 81 A HA 0.562 4.884 4.320 0.004 0.000 0.330 81 A C 0.179 177.693 177.584 -0.117 0.000 1.146 81 A CA -0.878 51.090 52.037 -0.114 0.000 0.827 81 A CB 0.710 19.625 19.000 -0.142 0.000 1.178 81 A HN 0.485 nan 8.150 nan 0.000 0.490 82 R N 0.173 120.566 120.500 -0.177 0.000 2.490 82 R HA 0.480 4.822 4.340 0.004 0.000 0.280 82 R C -0.995 175.158 176.300 -0.245 0.000 1.077 82 R CA -0.154 55.810 56.100 -0.226 0.000 1.065 82 R CB 0.923 30.866 30.300 -0.594 0.000 1.003 82 R HN 0.415 nan 8.270 nan 0.000 0.470 83 V N 3.145 122.996 119.914 -0.106 0.000 2.735 83 V HA 0.383 4.505 4.120 0.004 0.000 0.310 83 V C -0.595 175.401 176.094 -0.163 0.000 1.061 83 V CA -0.803 61.389 62.300 -0.179 0.000 0.913 83 V CB 2.379 34.137 31.823 -0.108 0.000 1.005 83 V HN 0.424 nan 8.190 nan 0.000 0.428 84 V N 3.015 122.675 119.914 -0.423 0.000 2.443 84 V HA 0.829 4.951 4.120 0.004 0.000 0.293 84 V C 0.406 176.324 176.094 -0.294 0.000 1.021 84 V CA -0.188 61.854 62.300 -0.430 0.000 0.848 84 V CB 1.587 32.886 31.823 -0.874 0.000 0.998 84 V HN 1.005 nan 8.190 nan 0.000 0.424 85 G N 2.515 111.254 108.800 -0.102 0.000 2.481 85 G HA2 0.674 4.636 3.960 0.004 0.000 0.315 85 G HA3 0.674 4.636 3.960 0.004 0.000 0.315 85 G C -1.653 173.298 174.900 0.086 0.000 1.231 85 G CA -0.751 44.377 45.100 0.047 0.000 0.968 85 G HN 0.625 nan 8.290 nan 0.000 0.482 86 V N 1.272 121.272 119.914 0.143 0.000 2.588 86 V HA 0.630 4.752 4.120 0.004 0.000 0.304 86 V C 0.785 176.894 176.094 0.025 0.000 1.042 86 V CA 0.848 63.152 62.300 0.008 0.000 0.877 86 V CB 1.042 32.715 31.823 -0.249 0.000 0.996 86 V HN 1.419 nan 8.190 nan 0.000 0.425 87 S N 4.958 120.687 115.700 0.048 0.000 4.138 87 S HA -0.429 4.043 4.470 0.004 0.000 0.574 87 S C 1.361 176.042 174.600 0.135 0.000 1.895 87 S CA 2.023 60.291 58.200 0.113 0.000 4.239 87 S CB -1.579 61.723 63.200 0.171 0.000 0.264 87 S HN 1.147 nan 8.310 nan 0.000 0.489 88 M N 1.885 121.567 119.600 0.137 0.000 2.144 88 M HA -0.140 4.342 4.480 0.004 0.000 0.260 88 M C 2.041 178.465 176.300 0.207 0.000 1.067 88 M CA 2.520 57.930 55.300 0.183 0.000 1.095 88 M CB -1.010 31.678 32.600 0.147 0.000 1.365 88 M HN 0.684 nan 8.290 nan 0.000 0.406 89 G N -0.623 108.265 108.800 0.147 0.000 2.422 89 G HA2 -0.155 3.807 3.960 0.004 0.000 0.218 89 G HA3 -0.155 3.807 3.960 0.004 0.000 0.218 89 G C 1.486 176.455 174.900 0.115 0.000 1.146 89 G CA 0.907 46.093 45.100 0.142 0.000 0.769 89 G HN 0.647 nan 8.290 nan 0.000 0.547 90 A N 0.255 123.135 122.820 0.101 0.000 1.933 90 A HA 0.068 4.391 4.320 0.004 0.000 0.218 90 A C 2.139 179.773 177.584 0.084 0.000 1.175 90 A CA 1.556 53.625 52.037 0.054 0.000 0.628 90 A CB -0.485 18.532 19.000 0.028 0.000 0.814 90 A HN 0.390 nan 8.150 nan 0.000 0.444 91 F N 0.551 120.509 119.950 0.013 0.000 2.163 91 F HA -0.064 4.465 4.527 0.003 0.000 0.297 91 F C 1.900 177.725 175.800 0.041 0.000 1.094 91 F CA 1.133 59.154 58.000 0.034 0.000 1.290 91 F CB -0.382 38.657 39.000 0.065 0.000 1.017 91 F HN 0.170 nan 8.300 nan 0.000 0.483 92 I N 0.405 120.968 120.570 -0.012 0.000 2.127 92 I HA -0.355 3.817 4.170 0.004 0.000 0.241 92 I C 2.728 178.780 176.117 -0.109 0.000 1.075 92 I CA 1.453 62.705 61.300 -0.081 0.000 1.334 92 I CB -1.036 37.010 38.000 0.076 0.000 1.040 92 I HN 0.214 nan 8.210 nan 0.000 0.405 93 A N 0.073 122.857 122.820 -0.060 0.000 1.917 93 A HA -0.320 4.002 4.320 0.004 0.000 0.219 93 A C 2.236 179.724 177.584 -0.160 0.000 1.182 93 A CA 2.042 54.027 52.037 -0.087 0.000 0.633 93 A CB -0.751 18.206 19.000 -0.071 0.000 0.819 93 A HN 0.509 nan 8.150 nan 0.000 0.448 94 Q N -0.899 118.758 119.800 -0.238 0.000 2.020 94 Q HA -0.173 4.169 4.340 0.004 0.000 0.202 94 Q C 2.125 177.951 176.000 -0.289 0.000 0.982 94 Q CA 1.550 57.114 55.803 -0.399 0.000 0.838 94 Q CB -0.173 28.185 28.738 -0.633 0.000 0.899 94 Q HN 0.605 nan 8.270 nan 0.000 0.423 95 E N 0.552 120.578 120.200 -0.290 0.000 2.106 95 E HA -0.170 4.182 4.350 0.004 0.000 0.192 95 E C 2.039 178.568 176.600 -0.118 0.000 0.984 95 E CA 0.603 56.884 56.400 -0.199 0.000 0.806 95 E CB -0.250 29.215 29.700 -0.392 0.000 0.750 95 E HN 0.216 nan 8.360 nan 0.000 0.458 96 L N 0.578 121.729 121.223 -0.121 0.000 2.042 96 L HA -0.141 4.201 4.340 0.004 0.000 0.210 96 L C 2.287 179.117 176.870 -0.067 0.000 1.076 96 L CA 1.653 56.447 54.840 -0.076 0.000 0.749 96 L CB -0.413 41.605 42.059 -0.068 0.000 0.893 96 L HN 0.065 nan 8.230 nan 0.000 0.432 97 M N -2.029 117.519 119.600 -0.085 0.000 2.279 97 M HA -0.184 4.298 4.480 0.004 0.000 0.264 97 M C 2.027 178.308 176.300 -0.031 0.000 1.062 97 M CA 1.209 56.470 55.300 -0.065 0.000 1.099 97 M CB -0.290 32.257 32.600 -0.088 0.000 1.394 97 M HN 0.172 nan 8.290 nan 0.000 0.426 98 V N -0.227 119.678 119.914 -0.014 0.000 2.307 98 V HA -0.178 3.944 4.120 0.004 0.000 0.245 98 V C 2.239 178.341 176.094 0.013 0.000 1.045 98 V CA 1.912 64.232 62.300 0.033 0.000 1.024 98 V CB -0.452 31.420 31.823 0.081 0.000 0.651 98 V HN 0.504 nan 8.190 nan 0.000 0.449 99 V N -2.443 117.469 119.914 -0.003 0.000 3.174 99 V HA 0.504 4.627 4.120 0.004 0.000 0.254 99 V C 1.110 177.197 176.094 -0.010 0.000 1.120 99 V CA 0.981 63.279 62.300 -0.004 0.000 1.114 99 V CB 0.166 31.986 31.823 -0.005 0.000 0.756 99 V HN 0.381 nan 8.190 nan 0.000 0.467 100 A N 0.919 123.727 122.820 -0.019 0.000 3.365 100 A HA 0.605 4.927 4.320 0.004 0.000 0.258 100 A C -1.176 176.391 177.584 -0.028 0.000 0.964 100 A CA -0.478 51.544 52.037 -0.024 0.000 0.988 100 A CB 0.125 19.107 19.000 -0.031 0.000 1.193 100 A HN 0.365 nan 8.150 nan 0.000 0.508 101 P HA -0.225 nan 4.420 nan 0.000 0.219 101 P C 1.132 178.419 177.300 -0.023 0.000 1.146 101 P CA 1.498 64.586 63.100 -0.020 0.000 0.808 101 P CB 0.200 31.895 31.700 -0.009 0.000 0.779 102 E N 0.770 120.956 120.200 -0.023 0.000 2.409 102 E HA -0.113 4.239 4.350 0.004 0.000 0.198 102 E C 1.797 178.374 176.600 -0.038 0.000 1.024 102 E CA 0.678 57.062 56.400 -0.027 0.000 0.861 102 E CB -1.103 28.582 29.700 -0.024 0.000 0.788 102 E HN 0.341 nan 8.360 nan 0.000 0.521 103 L N 0.697 121.893 121.223 -0.045 0.000 2.492 103 L HA 0.136 4.478 4.340 0.004 0.000 0.223 103 L C 0.369 177.199 176.870 -0.067 0.000 1.132 103 L CA 0.062 54.864 54.840 -0.062 0.000 0.850 103 L CB 0.400 42.415 42.059 -0.073 0.000 0.966 103 L HN -0.118 nan 8.230 nan 0.000 0.454 104 V N -0.612 119.272 119.914 -0.050 0.000 2.443 104 V HA 0.136 4.258 4.120 0.004 0.000 0.293 104 V C 0.898 176.980 176.094 -0.020 0.000 1.021 104 V CA -0.109 62.165 62.300 -0.043 0.000 0.848 104 V CB 1.699 33.497 31.823 -0.042 0.000 0.998 104 V HN 0.198 nan 8.190 nan 0.000 0.424 105 S N 2.879 118.570 115.700 -0.015 0.000 2.406 105 S HA 0.114 4.586 4.470 0.004 0.000 0.224 105 S C 0.712 175.345 174.600 0.054 0.000 1.030 105 S CA 0.562 58.766 58.200 0.006 0.000 0.958 105 S CB 0.095 63.289 63.200 -0.009 0.000 0.811 105 S HN 1.187 nan 8.310 nan 0.000 0.489 106 S N -0.560 115.205 115.700 0.108 0.000 2.578 106 S HA 0.792 5.265 4.470 0.004 0.000 0.272 106 S C -1.128 173.663 174.600 0.317 0.000 1.145 106 S CA -0.544 57.802 58.200 0.242 0.000 0.835 106 S CB 1.171 64.561 63.200 0.315 0.000 1.104 106 S HN 1.193 nan 8.310 nan 0.000 0.458 107 A N 0.763 123.773 122.820 0.316 0.000 2.549 107 A HA 0.824 5.147 4.320 0.004 0.000 0.297 107 A C -1.349 176.181 177.584 -0.090 0.000 1.061 107 A CA -0.824 51.302 52.037 0.148 0.000 0.690 107 A CB 1.767 20.766 19.000 -0.001 0.000 1.287 107 A HN 1.288 nan 8.150 nan 0.000 0.402 108 V N 2.249 122.067 119.914 -0.160 0.000 2.417 108 V HA 0.460 4.582 4.120 0.004 0.000 0.291 108 V C -0.575 175.388 176.094 -0.219 0.000 1.024 108 V CA -0.236 61.851 62.300 -0.354 0.000 0.861 108 V CB 1.186 32.805 31.823 -0.341 0.000 0.985 108 V HN 0.684 nan 8.190 nan 0.000 0.436 109 L N 6.080 127.164 121.223 -0.232 0.000 2.294 109 L HA 0.604 4.947 4.340 0.004 0.000 0.283 109 L C -0.302 176.465 176.870 -0.173 0.000 1.015 109 L CA -0.213 54.532 54.840 -0.159 0.000 0.831 109 L CB 1.425 43.395 42.059 -0.148 0.000 1.217 109 L HN 0.494 nan 8.230 nan 0.000 0.420 110 M N 2.902 122.415 119.600 -0.145 0.000 2.336 110 M HA 0.511 4.993 4.480 0.004 0.000 0.342 110 M C 0.683 176.847 176.300 -0.225 0.000 1.128 110 M CA -0.518 54.634 55.300 -0.246 0.000 1.016 110 M CB 1.857 34.369 32.600 -0.146 0.000 1.665 110 M HN 0.745 nan 8.290 nan 0.000 0.445 111 A N 1.572 124.162 122.820 -0.384 0.000 2.519 111 A HA -0.131 4.191 4.320 0.004 0.000 0.297 111 A C 0.100 177.680 177.584 -0.007 0.000 1.472 111 A CA 1.250 53.184 52.037 -0.173 0.000 0.739 111 A CB -1.975 17.019 19.000 -0.009 0.000 1.096 111 A HN 0.887 nan 8.150 nan 0.000 0.414 112 T N -0.368 114.167 114.554 -0.032 0.000 2.807 112 T HA 0.880 5.232 4.350 0.004 0.000 0.277 112 T C -0.396 174.299 174.700 -0.007 0.000 1.006 112 T CA 0.157 62.263 62.100 0.011 0.000 1.006 112 T CB 0.722 69.596 68.868 0.011 0.000 1.274 112 T HN 1.590 nan 8.240 nan 0.000 0.569 113 R N -0.358 120.155 120.500 0.021 0.000 2.712 113 R HA 0.495 4.837 4.340 0.004 0.000 0.272 113 R C -0.180 176.187 176.300 0.112 0.000 1.032 113 R CA -0.578 55.515 56.100 -0.013 0.000 0.874 113 R CB 0.780 31.023 30.300 -0.095 0.000 1.256 113 R HN 0.809 nan 8.270 nan 0.000 0.468 114 G N 0.333 109.198 108.800 0.108 0.000 3.596 114 G HA2 0.258 4.220 3.960 0.004 0.000 0.274 114 G HA3 0.258 4.220 3.960 0.004 0.000 0.274 114 G C -0.043 174.872 174.900 0.025 0.000 1.007 114 G CA -0.129 45.106 45.100 0.225 0.000 0.825 114 G HN 0.770 nan 8.290 nan 0.000 0.508 115 R N -1.091 119.376 120.500 -0.054 0.000 2.728 115 R HA 0.501 4.843 4.340 0.004 0.000 0.274 115 R C -1.841 174.382 176.300 -0.128 0.000 1.030 115 R CA -0.999 55.045 56.100 -0.094 0.000 0.876 115 R CB 0.427 30.680 30.300 -0.079 0.000 1.259 115 R HN -0.057 nan 8.270 nan 0.000 0.468 116 L N 2.606 123.756 121.223 -0.122 0.000 2.272 116 L HA 0.310 4.653 4.340 0.004 0.000 0.289 116 L C -0.005 176.810 176.870 -0.092 0.000 1.032 116 L CA -0.997 53.772 54.840 -0.119 0.000 0.810 116 L CB 1.256 43.247 42.059 -0.115 0.000 1.205 116 L HN 0.758 nan 8.230 nan 0.000 0.422 117 D N 2.572 122.916 120.400 -0.094 0.000 2.314 117 D HA -0.077 4.566 4.640 0.004 0.000 0.252 117 D C 1.028 177.280 176.300 -0.080 0.000 1.295 117 D CA -0.305 53.664 54.000 -0.052 0.000 0.995 117 D CB 0.825 41.643 40.800 0.030 0.000 1.125 117 D HN 0.330 nan 8.370 nan 0.000 0.537 118 R N -0.102 120.355 120.500 -0.072 0.000 2.061 118 R HA -0.015 4.327 4.340 0.004 0.000 0.230 118 R C 2.221 178.430 176.300 -0.152 0.000 1.140 118 R CA 2.345 58.393 56.100 -0.086 0.000 0.940 118 R CB -1.190 29.059 30.300 -0.085 0.000 0.839 118 R HN 0.542 nan 8.270 nan 0.000 0.429 119 A N 0.671 123.345 122.820 -0.244 0.000 1.903 119 A HA -0.240 4.082 4.320 0.004 0.000 0.219 119 A C 2.178 179.227 177.584 -0.891 0.000 1.191 119 A CA 2.150 53.864 52.037 -0.538 0.000 0.638 119 A CB -0.570 18.141 19.000 -0.481 0.000 0.823 119 A HN 0.276 nan 8.150 nan 0.000 0.451 120 R N -1.086 119.091 120.500 -0.538 0.000 2.115 120 R HA -0.026 4.316 4.340 0.004 0.000 0.226 120 R C 2.243 178.450 176.300 -0.155 0.000 1.100 120 R CA 1.411 57.285 56.100 -0.376 0.000 0.980 120 R CB -0.886 29.300 30.300 -0.189 0.000 0.875 120 R HN 0.669 nan 8.270 nan 0.000 0.445 121 Q N -0.363 119.374 119.800 -0.104 0.000 2.096 121 Q HA -0.117 4.225 4.340 0.004 0.000 0.204 121 Q C 1.676 177.705 176.000 0.049 0.000 0.982 121 Q CA 1.598 57.387 55.803 -0.023 0.000 0.850 121 Q CB -0.472 28.263 28.738 -0.006 0.000 0.901 121 Q HN 0.314 nan 8.270 nan 0.000 0.422 122 F N -0.741 119.150 119.950 -0.099 0.000 2.186 122 F HA -0.143 4.387 4.527 0.004 0.000 0.299 122 F C 1.425 177.332 175.800 0.178 0.000 1.090 122 F CA 0.931 58.934 58.000 0.004 0.000 1.307 122 F CB -0.129 38.854 39.000 -0.028 0.000 1.019 122 F HN 0.102 nan 8.300 nan 0.000 0.489 123 F N 0.143 120.127 119.950 0.057 0.000 2.186 123 F HA -0.162 4.367 4.527 0.003 0.000 0.299 123 F C 2.544 178.288 175.800 -0.094 0.000 1.090 123 F CA 0.959 58.942 58.000 -0.028 0.000 1.307 123 F CB -1.714 37.288 39.000 0.003 0.000 1.019 123 F HN 0.085 nan 8.300 nan 0.000 0.489 124 N N 1.083 119.851 118.700 0.114 0.000 2.120 124 N HA -0.214 4.529 4.740 0.004 0.000 0.188 124 N C 2.013 177.497 175.510 -0.045 0.000 1.024 124 N CA 1.265 54.322 53.050 0.011 0.000 0.852 124 N CB -0.136 38.342 38.487 -0.016 0.000 1.003 124 N HN 0.314 nan 8.380 nan 0.000 0.424 125 K N 0.430 120.777 120.400 -0.087 0.000 2.097 125 K HA -0.025 4.297 4.320 0.004 0.000 0.205 125 K C 1.969 178.458 176.600 -0.186 0.000 1.050 125 K CA 1.116 57.318 56.287 -0.143 0.000 0.938 125 K CB -0.137 32.252 32.500 -0.186 0.000 0.718 125 K HN 0.139 nan 8.250 nan 0.000 0.442 126 A N 1.624 124.290 122.820 -0.257 0.000 1.902 126 A HA -0.169 4.153 4.320 0.004 0.000 0.217 126 A C 1.925 179.454 177.584 -0.092 0.000 1.181 126 A CA 1.553 53.465 52.037 -0.209 0.000 0.623 126 A CB -0.439 18.434 19.000 -0.212 0.000 0.818 126 A HN 0.368 nan 8.150 nan 0.000 0.443 127 E N -0.174 119.992 120.200 -0.057 0.000 2.110 127 E HA -0.136 4.216 4.350 0.004 0.000 0.193 127 E C 2.371 178.974 176.600 0.004 0.000 0.988 127 E CA 1.131 57.517 56.400 -0.022 0.000 0.804 127 E CB -0.450 29.237 29.700 -0.021 0.000 0.745 127 E HN 0.584 nan 8.360 nan 0.000 0.458 128 A N 1.396 124.204 122.820 -0.019 0.000 1.902 128 A HA -0.234 4.088 4.320 0.004 0.000 0.217 128 A C 2.112 179.720 177.584 0.039 0.000 1.181 128 A CA 1.719 53.758 52.037 0.003 0.000 0.623 128 A CB -0.490 18.491 19.000 -0.032 0.000 0.818 128 A HN 0.255 nan 8.150 nan 0.000 0.443 129 E N -0.684 119.510 120.200 -0.009 0.000 2.051 129 E HA -0.205 4.147 4.350 0.004 0.000 0.192 129 E C 1.944 178.547 176.600 0.004 0.000 0.991 129 E CA 1.317 57.709 56.400 -0.014 0.000 0.799 129 E CB -0.199 29.466 29.700 -0.058 0.000 0.748 129 E HN 0.469 nan 8.360 nan 0.000 0.449 130 L N 0.324 121.552 121.223 0.007 0.000 1.989 130 L HA -0.231 4.112 4.340 0.004 0.000 0.211 130 L C 2.268 179.154 176.870 0.027 0.000 1.071 130 L CA 2.011 56.856 54.840 0.008 0.000 0.749 130 L CB -0.857 41.212 42.059 0.016 0.000 0.890 130 L HN 0.256 nan 8.230 nan 0.000 0.431 131 Y N 0.513 120.792 120.300 -0.035 0.000 2.145 131 Y HA -0.267 4.286 4.550 0.004 0.000 0.286 131 Y C 2.197 178.080 175.900 -0.028 0.000 1.145 131 Y CA 2.210 60.293 58.100 -0.028 0.000 1.148 131 Y CB -0.293 38.151 38.460 -0.028 0.000 0.981 131 Y HN 0.355 nan 8.280 nan 0.000 0.507 132 D N -0.885 119.592 120.400 0.128 0.000 2.312 132 D HA -0.118 4.524 4.640 0.004 0.000 0.211 132 D C 2.276 178.545 176.300 -0.052 0.000 0.964 132 D CA 1.255 55.290 54.000 0.058 0.000 0.877 132 D CB -0.373 40.481 40.800 0.090 0.000 0.924 132 D HN 0.482 nan 8.370 nan 0.000 0.515 133 S N -0.530 115.132 115.700 -0.064 0.000 2.489 133 S HA 0.127 4.599 4.470 0.004 0.000 0.228 133 S C 1.904 176.440 174.600 -0.106 0.000 0.995 133 S CA 0.987 59.144 58.200 -0.072 0.000 0.934 133 S CB 0.045 63.211 63.200 -0.057 0.000 0.771 133 S HN 0.297 nan 8.310 nan 0.000 0.522 134 G N 0.246 108.941 108.800 -0.175 0.000 2.179 134 G HA2 -0.253 3.709 3.960 0.004 0.000 0.260 134 G HA3 -0.253 3.709 3.960 0.004 0.000 0.260 134 G C 0.115 174.935 174.900 -0.134 0.000 0.977 134 G CA 0.160 45.151 45.100 -0.182 0.000 0.641 134 G HN 0.728 nan 8.290 nan 0.000 0.533 135 V N 2.564 122.415 119.914 -0.106 0.000 2.555 135 V HA 0.361 4.483 4.120 0.004 0.000 0.286 135 V C 0.381 176.431 176.094 -0.072 0.000 1.044 135 V CA -0.204 62.047 62.300 -0.081 0.000 1.026 135 V CB 1.597 33.376 31.823 -0.073 0.000 0.981 135 V HN 0.382 nan 8.190 nan 0.000 0.480 136 Q N 4.865 124.629 119.800 -0.060 0.000 2.296 136 Q HA 0.441 4.783 4.340 0.004 0.000 0.257 136 Q C -0.501 175.478 176.000 -0.034 0.000 0.942 136 Q CA -0.392 55.388 55.803 -0.039 0.000 0.939 136 Q CB 1.464 30.184 28.738 -0.030 0.000 1.198 136 Q HN 0.588 nan 8.270 nan 0.000 0.429 137 L N 5.003 126.220 121.223 -0.010 0.000 2.462 137 L HA 0.141 4.483 4.340 0.004 0.000 0.272 137 L C -1.729 175.159 176.870 0.031 0.000 1.166 137 L CA -1.577 53.268 54.840 0.008 0.000 0.880 137 L CB -0.210 41.909 42.059 0.100 0.000 1.142 137 L HN 0.254 nan 8.230 nan 0.000 0.473 138 P HA 0.022 nan 4.420 nan 0.000 0.266 138 P C -1.968 175.394 177.300 0.103 0.000 1.193 138 P CA -1.125 62.002 63.100 0.045 0.000 0.770 138 P CB -0.028 31.691 31.700 0.032 0.000 0.836 139 P HA -0.143 nan 4.420 nan 0.000 0.217 139 P C 1.083 178.444 177.300 0.101 0.000 1.150 139 P CA 1.782 64.932 63.100 0.083 0.000 0.832 139 P CB -0.301 31.437 31.700 0.064 0.000 0.787 140 T N -1.257 113.361 114.554 0.106 0.000 2.812 140 T HA -0.149 4.203 4.350 0.004 0.000 0.264 140 T C 1.780 176.544 174.700 0.106 0.000 1.042 140 T CA 0.884 63.044 62.100 0.099 0.000 1.140 140 T CB -1.127 67.791 68.868 0.084 0.000 0.870 140 T HN 0.044 nan 8.240 nan 0.000 0.445 141 Y N 2.115 122.430 120.300 0.024 0.000 2.165 141 Y HA -0.194 4.358 4.550 0.004 0.000 0.286 141 Y C 2.268 178.176 175.900 0.013 0.000 1.155 141 Y CA 1.644 59.753 58.100 0.016 0.000 1.164 141 Y CB -0.268 38.196 38.460 0.006 0.000 0.978 141 Y HN 0.112 nan 8.280 nan 0.000 0.513 142 D N -0.246 120.252 120.400 0.164 0.000 2.117 142 D HA -0.151 4.491 4.640 0.004 0.000 0.198 142 D C 2.221 178.513 176.300 -0.014 0.000 0.982 142 D CA 1.424 55.473 54.000 0.082 0.000 0.828 142 D CB -0.387 40.471 40.800 0.096 0.000 0.967 142 D HN 0.418 nan 8.370 nan 0.000 0.464 143 A N 0.477 123.323 122.820 0.043 0.000 1.902 143 A HA -0.168 4.154 4.320 0.004 0.000 0.217 143 A C 2.286 179.932 177.584 0.104 0.000 1.181 143 A CA 1.754 53.863 52.037 0.120 0.000 0.623 143 A CB -0.634 18.498 19.000 0.221 0.000 0.818 143 A HN 0.243 nan 8.150 nan 0.000 0.443 144 R N -0.372 120.128 120.500 0.001 0.000 2.083 144 R HA -0.115 4.227 4.340 0.004 0.000 0.237 144 R C 2.268 178.507 176.300 -0.103 0.000 1.137 144 R CA 1.586 57.655 56.100 -0.052 0.000 0.951 144 R CB -0.418 29.800 30.300 -0.135 0.000 0.851 144 R HN 0.431 nan 8.270 nan 0.000 0.434 145 A N 0.785 123.474 122.820 -0.218 0.000 1.930 145 A HA -0.161 4.162 4.320 0.004 0.000 0.217 145 A C 2.191 179.704 177.584 -0.117 0.000 1.175 145 A CA 1.386 53.299 52.037 -0.206 0.000 0.627 145 A CB -0.551 18.299 19.000 -0.250 0.000 0.815 145 A HN 0.403 nan 8.150 nan 0.000 0.443 146 R N -0.864 119.563 120.500 -0.121 0.000 2.096 146 R HA -0.124 4.218 4.340 0.004 0.000 0.235 146 R C 2.016 178.341 176.300 0.042 0.000 1.127 146 R CA 1.630 57.627 56.100 -0.172 0.000 0.968 146 R CB -0.343 29.660 30.300 -0.495 0.000 0.861 146 R HN 0.474 nan 8.270 nan 0.000 0.440 147 L N 0.325 121.670 121.223 0.202 0.000 2.044 147 L HA -0.093 4.249 4.340 0.004 0.000 0.205 147 L C 1.831 178.850 176.870 0.248 0.000 1.075 147 L CA 1.416 56.485 54.840 0.382 0.000 0.747 147 L CB -0.378 41.836 42.059 0.257 0.000 0.903 147 L HN 0.152 nan 8.230 nan 0.000 0.435 148 L N -0.166 121.113 121.223 0.093 0.000 2.083 148 L HA -0.174 4.168 4.340 0.004 0.000 0.209 148 L C 2.468 179.346 176.870 0.013 0.000 1.083 148 L CA 1.653 56.516 54.840 0.038 0.000 0.752 148 L CB -0.910 41.136 42.059 -0.023 0.000 0.899 148 L HN 0.381 nan 8.230 nan 0.000 0.433 149 E N -1.122 119.063 120.200 -0.025 0.000 2.347 149 E HA -0.082 4.270 4.350 0.004 0.000 0.196 149 E C 1.227 177.780 176.600 -0.078 0.000 1.008 149 E CA 0.533 56.887 56.400 -0.076 0.000 0.852 149 E CB 0.104 29.728 29.700 -0.128 0.000 0.783 149 E HN 0.492 nan 8.360 nan 0.000 0.505 150 N N -0.858 117.787 118.700 -0.092 0.000 2.210 150 N HA 0.105 4.847 4.740 0.004 0.000 0.203 150 N C -0.550 174.525 175.510 -0.724 0.000 1.175 150 N CA 0.233 53.062 53.050 -0.369 0.000 0.894 150 N CB 0.844 39.006 38.487 -0.542 0.000 1.041 150 N HN -0.048 nan 8.380 nan 0.000 0.506 151 F N 0.865 120.717 119.950 -0.164 0.000 2.579 151 F HA 0.344 4.873 4.527 0.003 0.000 0.324 151 F C 0.989 176.713 175.800 -0.126 0.000 1.058 151 F CA -1.109 56.752 58.000 -0.233 0.000 0.944 151 F CB 1.256 40.062 39.000 -0.323 0.000 1.245 151 F HN -0.230 nan 8.300 nan 0.000 0.477 152 S N 0.968 116.699 115.700 0.052 0.000 2.608 152 S HA 0.266 4.739 4.470 0.004 0.000 0.261 152 S C 1.163 175.802 174.600 0.065 0.000 1.314 152 S CA -0.575 57.650 58.200 0.042 0.000 0.992 152 S CB 1.065 64.279 63.200 0.024 0.000 0.935 152 S HN 0.648 nan 8.310 nan 0.000 0.564 153 R N 1.249 121.780 120.500 0.052 0.000 2.083 153 R HA -0.059 4.283 4.340 0.004 0.000 0.237 153 R C 2.315 178.643 176.300 0.047 0.000 1.137 153 R CA 2.114 58.242 56.100 0.047 0.000 0.951 153 R CB -0.763 29.561 30.300 0.040 0.000 0.851 153 R HN 0.875 nan 8.270 nan 0.000 0.434 154 K N -0.495 119.933 120.400 0.048 0.000 2.097 154 K HA -0.109 4.214 4.320 0.004 0.000 0.206 154 K C 1.552 178.187 176.600 0.058 0.000 1.049 154 K CA 1.803 58.118 56.287 0.046 0.000 0.933 154 K CB -0.049 32.477 32.500 0.044 0.000 0.717 154 K HN 0.133 nan 8.250 nan 0.000 0.442 155 T N 1.935 116.536 114.554 0.078 0.000 2.737 155 T HA -0.068 4.284 4.350 0.004 0.000 0.265 155 T C 1.769 176.508 174.700 0.065 0.000 1.038 155 T CA 1.329 63.490 62.100 0.102 0.000 1.144 155 T CB -0.130 68.824 68.868 0.143 0.000 0.866 155 T HN 0.177 nan 8.240 nan 0.000 0.434 156 L N 1.309 122.566 121.223 0.056 0.000 2.187 156 L HA -0.100 4.242 4.340 0.004 0.000 0.213 156 L C 2.010 178.895 176.870 0.025 0.000 1.100 156 L CA 0.880 55.741 54.840 0.036 0.000 0.765 156 L CB -0.547 41.537 42.059 0.042 0.000 0.904 156 L HN 0.221 nan 8.230 nan 0.000 0.437 157 N N -0.804 117.912 118.700 0.028 0.000 2.398 157 N HA -0.045 4.697 4.740 0.004 0.000 0.188 157 N C 0.184 175.703 175.510 0.015 0.000 1.122 157 N CA 0.432 53.494 53.050 0.020 0.000 0.866 157 N CB -0.089 38.411 38.487 0.021 0.000 0.970 157 N HN 0.204 nan 8.380 nan 0.000 0.462 158 D N 0.798 121.210 120.400 0.019 0.000 2.443 158 D HA 0.101 4.743 4.640 0.004 0.000 0.221 158 D C 0.218 176.517 176.300 -0.003 0.000 1.097 158 D CA -0.375 53.631 54.000 0.011 0.000 0.865 158 D CB 0.757 41.571 40.800 0.022 0.000 1.034 158 D HN -0.161 nan 8.370 nan 0.000 0.511 159 D N 2.589 122.982 120.400 -0.011 0.000 2.149 159 D HA -0.136 4.506 4.640 0.004 0.000 0.198 159 D C 2.016 178.292 176.300 -0.040 0.000 0.990 159 D CA 0.819 54.805 54.000 -0.022 0.000 0.839 159 D CB 0.374 41.163 40.800 -0.020 0.000 0.948 159 D HN 0.280 nan 8.370 nan 0.000 0.460 160 V N 1.290 121.179 119.914 -0.042 0.000 2.270 160 V HA -0.221 3.901 4.120 0.004 0.000 0.245 160 V C 2.546 178.578 176.094 -0.102 0.000 1.043 160 V CA 1.798 64.058 62.300 -0.066 0.000 1.014 160 V CB -0.818 30.970 31.823 -0.059 0.000 0.645 160 V HN 0.189 nan 8.190 nan 0.000 0.447 161 A N -0.256 122.513 122.820 -0.084 0.000 1.908 161 A HA -0.173 4.149 4.320 0.004 0.000 0.218 161 A C 2.404 179.922 177.584 -0.110 0.000 1.181 161 A CA 2.106 54.070 52.037 -0.121 0.000 0.627 161 A CB -0.740 18.273 19.000 0.021 0.000 0.818 161 A HN 0.327 nan 8.150 nan 0.000 0.445 162 V N -0.029 119.861 119.914 -0.038 0.000 2.255 162 V HA -0.241 3.881 4.120 0.004 0.000 0.247 162 V C 2.852 178.866 176.094 -0.132 0.000 1.051 162 V CA 2.143 64.408 62.300 -0.058 0.000 1.018 162 V CB -1.530 30.266 31.823 -0.046 0.000 0.641 162 V HN 0.623 nan 8.190 nan 0.000 0.445 163 G N -0.476 108.248 108.800 -0.126 0.000 2.440 163 G HA2 -0.293 3.669 3.960 0.004 0.000 0.218 163 G HA3 -0.293 3.669 3.960 0.004 0.000 0.218 163 G C 1.236 176.016 174.900 -0.200 0.000 1.154 163 G CA 1.183 46.201 45.100 -0.137 0.000 0.767 163 G HN 0.513 nan 8.290 nan 0.000 0.552 164 D N 0.193 120.429 120.400 -0.274 0.000 2.092 164 D HA -0.103 4.539 4.640 0.004 0.000 0.193 164 D C 2.159 178.182 176.300 -0.463 0.000 0.994 164 D CA 0.796 54.560 54.000 -0.392 0.000 0.828 164 D CB -0.421 40.042 40.800 -0.561 0.000 0.963 164 D HN 0.620 nan 8.370 nan 0.000 0.450 165 W N 0.527 121.592 121.300 -0.391 0.000 2.358 165 W HA -0.035 4.628 4.660 0.004 0.000 0.303 165 W C 2.346 178.312 176.519 -0.922 0.000 1.208 165 W CA -0.185 56.785 57.345 -0.625 0.000 1.274 165 W CB -0.386 28.478 29.460 -0.993 0.000 1.138 165 W HN -0.070 nan 8.180 nan 0.000 0.515 166 I N 0.353 120.573 120.570 -0.583 0.000 2.252 166 I HA -0.272 3.900 4.170 0.004 0.000 0.245 166 I C 2.533 178.487 176.117 -0.272 0.000 1.102 166 I CA 1.719 62.664 61.300 -0.592 0.000 1.385 166 I CB -0.762 37.083 38.000 -0.258 0.000 1.064 166 I HN -0.026 nan 8.210 nan 0.000 0.414 167 A N -0.359 122.353 122.820 -0.180 0.000 1.930 167 A HA -0.242 4.080 4.320 0.004 0.000 0.217 167 A C 2.369 179.952 177.584 -0.001 0.000 1.175 167 A CA 1.826 53.821 52.037 -0.070 0.000 0.627 167 A CB -0.679 18.273 19.000 -0.080 0.000 0.815 167 A HN 0.472 nan 8.150 nan 0.000 0.443 168 M N -1.475 118.118 119.600 -0.011 0.000 2.296 168 M HA -0.048 4.434 4.480 0.004 0.000 0.265 168 M C 1.282 177.819 176.300 0.396 0.000 1.064 168 M CA 1.399 56.816 55.300 0.195 0.000 1.109 168 M CB -0.197 32.549 32.600 0.244 0.000 1.396 168 M HN 0.322 nan 8.290 nan 0.000 0.430 169 F N 0.210 120.296 119.950 0.226 0.000 2.161 169 F HA -0.181 4.348 4.527 0.003 0.000 0.300 169 F C 2.966 178.867 175.800 0.167 0.000 1.089 169 F CA 1.425 59.545 58.000 0.200 0.000 1.282 169 F CB -1.759 37.319 39.000 0.132 0.000 1.010 169 F HN 0.399 nan 8.300 nan 0.000 0.485 170 S N -0.528 115.348 115.700 0.293 0.000 2.481 170 S HA -0.140 4.333 4.470 0.004 0.000 0.231 170 S C 1.684 176.352 174.600 0.113 0.000 0.996 170 S CA 0.740 59.042 58.200 0.170 0.000 0.942 170 S CB -0.581 62.684 63.200 0.108 0.000 0.768 170 S HN 0.428 nan 8.310 nan 0.000 0.520 171 M N -0.979 118.695 119.600 0.124 0.000 2.502 171 M HA 0.284 4.767 4.480 0.004 0.000 0.243 171 M C -0.412 175.797 176.300 -0.152 0.000 1.130 171 M CA 0.249 55.528 55.300 -0.036 0.000 1.055 171 M CB 0.065 32.618 32.600 -0.078 0.000 1.457 171 M HN 0.338 nan 8.290 nan 0.000 0.488 172 W N 2.050 123.410 121.300 0.100 0.000 1.759 172 W HA 0.338 5.001 4.660 0.005 0.000 0.291 172 W C -2.322 174.225 176.519 0.047 0.000 0.855 172 W CA -1.801 55.584 57.345 0.066 0.000 2.167 172 W CB -0.015 29.476 29.460 0.052 0.000 2.351 172 W HN -0.124 nan 8.180 nan 0.000 0.423 173 P HA 0.067 nan 4.420 nan 0.000 0.269 173 P C -0.074 177.288 177.300 0.103 0.000 1.209 173 P CA 0.424 63.595 63.100 0.119 0.000 0.776 173 P CB 1.694 33.438 31.700 0.074 0.000 0.876 174 I N 2.408 123.014 120.570 0.060 0.000 2.337 174 I HA 0.253 4.426 4.170 0.004 0.000 0.285 174 I C 0.953 177.098 176.117 0.046 0.000 1.041 174 I CA -0.749 60.579 61.300 0.047 0.000 1.199 174 I CB 0.485 38.487 38.000 0.004 0.000 1.370 174 I HN 0.332 nan 8.210 nan 0.000 0.470 175 K N 3.446 123.880 120.400 0.057 0.000 2.298 175 K HA 0.147 4.469 4.320 0.004 0.000 0.280 175 K C 0.220 176.865 176.600 0.074 0.000 1.032 175 K CA -0.022 56.301 56.287 0.061 0.000 0.958 175 K CB 0.886 33.422 32.500 0.060 0.000 0.978 175 K HN 0.457 nan 8.250 nan 0.000 0.472 176 S N 2.596 118.352 115.700 0.093 0.000 2.414 176 S HA 0.099 4.572 4.470 0.004 0.000 0.290 176 S C -0.373 174.344 174.600 0.195 0.000 1.160 176 S CA -0.390 57.903 58.200 0.154 0.000 1.069 176 S CB -0.115 63.186 63.200 0.169 0.000 1.012 176 S HN 0.678 nan 8.310 nan 0.000 0.510 177 T N 3.020 117.680 114.554 0.177 0.000 2.865 177 T HA 0.548 4.900 4.350 0.004 0.000 0.294 177 T C -2.517 172.243 174.700 0.100 0.000 1.119 177 T CA -1.776 60.415 62.100 0.153 0.000 1.007 177 T CB 1.257 70.182 68.868 0.095 0.000 1.225 177 T HN 0.105 nan 8.240 nan 0.000 0.515 178 P HA 0.059 nan 4.420 nan 0.000 0.218 178 P C 1.724 179.010 177.300 -0.024 0.000 1.149 178 P CA 1.207 64.322 63.100 0.024 0.000 0.817 178 P CB -0.313 31.441 31.700 0.090 0.000 0.785 179 G N -0.024 108.822 108.800 0.076 0.000 2.404 179 G HA2 -0.235 3.728 3.960 0.004 0.000 0.215 179 G HA3 -0.235 3.728 3.960 0.004 0.000 0.215 179 G C 1.447 176.414 174.900 0.111 0.000 1.174 179 G CA 0.433 45.641 45.100 0.180 0.000 0.780 179 G HN 0.212 nan 8.290 nan 0.000 0.537 180 L N 0.662 121.900 121.223 0.026 0.000 2.042 180 L HA 0.000 4.342 4.340 0.004 0.000 0.210 180 L C 2.749 179.535 176.870 -0.139 0.000 1.076 180 L CA 2.135 56.963 54.840 -0.020 0.000 0.749 180 L CB -0.409 41.646 42.059 -0.007 0.000 0.893 180 L HN 0.211 nan 8.230 nan 0.000 0.432 181 R N -0.843 119.455 120.500 -0.338 0.000 2.073 181 R HA -0.182 4.160 4.340 0.004 0.000 0.234 181 R C 2.454 178.546 176.300 -0.346 0.000 1.134 181 R CA 2.124 57.901 56.100 -0.540 0.000 0.952 181 R CB -1.589 28.010 30.300 -1.167 0.000 0.850 181 R HN 0.591 nan 8.270 nan 0.000 0.433 182 C N 0.564 119.673 119.300 -0.320 0.000 2.435 182 C HA 0.011 4.473 4.460 0.004 0.000 0.279 182 C C 2.369 177.135 174.990 -0.374 0.000 1.321 182 C CA 0.811 59.547 59.018 -0.470 0.000 1.752 182 C CB -0.842 26.386 27.740 -0.854 0.000 1.959 182 C HN 0.582 nan 8.230 nan 0.000 0.500 183 Q N -0.364 119.376 119.800 -0.100 0.000 2.226 183 Q HA -0.175 4.167 4.340 0.004 0.000 0.204 183 Q C 1.991 177.987 176.000 -0.006 0.000 0.975 183 Q CA 1.089 56.927 55.803 0.059 0.000 0.866 183 Q CB -0.249 28.572 28.738 0.139 0.000 0.915 183 Q HN 0.612 nan 8.270 nan 0.000 0.440 184 L N 1.106 122.285 121.223 -0.073 0.000 2.191 184 L HA -0.173 4.170 4.340 0.004 0.000 0.212 184 L C 1.048 177.873 176.870 -0.076 0.000 1.103 184 L CA 1.652 56.449 54.840 -0.072 0.000 0.769 184 L CB -0.021 41.978 42.059 -0.100 0.000 0.908 184 L HN 0.113 nan 8.230 nan 0.000 0.438 185 D N -1.869 118.471 120.400 -0.100 0.000 2.339 185 D HA 0.048 4.690 4.640 0.004 0.000 0.217 185 D C 0.491 176.779 176.300 -0.019 0.000 1.050 185 D CA 0.258 54.211 54.000 -0.078 0.000 0.856 185 D CB -0.166 40.571 40.800 -0.105 0.000 0.922 185 D HN 0.295 nan 8.370 nan 0.000 0.518 186 C N 2.308 121.625 119.300 0.028 0.000 2.861 186 C HA 0.701 5.163 4.460 0.004 0.000 0.542 186 C C 0.859 175.934 174.990 0.143 0.000 1.074 186 C CA -0.524 58.592 59.018 0.164 0.000 1.232 186 C CB -1.907 25.973 27.740 0.233 0.000 1.433 186 C HN 0.241 nan 8.230 nan 0.000 0.606 187 A N 2.371 125.168 122.820 -0.038 0.000 2.609 187 A HA 0.850 5.172 4.320 0.004 0.000 0.291 187 A C -3.031 174.174 177.584 -0.630 0.000 1.096 187 A CA -1.216 50.496 52.037 -0.540 0.000 0.684 187 A CB 0.819 19.645 19.000 -0.291 0.000 1.282 187 A HN 0.231 nan 8.150 nan 0.000 0.412 188 P HA 0.114 nan 4.420 nan 0.000 0.263 188 P C -0.133 177.081 177.300 -0.143 0.000 1.195 188 P CA 0.447 63.336 63.100 -0.352 0.000 0.762 188 P CB 0.520 32.048 31.700 -0.287 0.000 0.799 189 Q N 0.670 120.453 119.800 -0.029 0.000 2.319 189 Q HA 0.108 4.450 4.340 0.004 0.000 0.209 189 Q C 0.684 176.672 176.000 -0.020 0.000 0.884 189 Q CA 0.727 56.516 55.803 -0.025 0.000 0.938 189 Q CB 0.309 29.050 28.738 0.005 0.000 1.098 189 Q HN 0.584 nan 8.270 nan 0.000 0.517 190 T N -2.211 112.334 114.554 -0.014 0.000 2.787 190 T HA 0.317 4.669 4.350 0.004 0.000 0.297 190 T C -0.589 174.090 174.700 -0.036 0.000 1.221 190 T CA -0.954 61.134 62.100 -0.020 0.000 1.006 190 T CB 1.316 70.179 68.868 -0.009 0.000 1.328 190 T HN -0.140 nan 8.240 nan 0.000 0.509 191 N N 0.510 119.180 118.700 -0.050 0.000 2.420 191 N HA 0.228 4.970 4.740 0.004 0.000 0.262 191 N C 0.729 176.166 175.510 -0.121 0.000 1.144 191 N CA -0.511 52.494 53.050 -0.075 0.000 0.952 191 N CB 0.536 38.983 38.487 -0.066 0.000 1.081 191 N HN 0.448 nan 8.380 nan 0.000 0.480 192 R N 3.414 123.800 120.500 -0.190 0.000 2.290 192 R HA 0.184 4.526 4.340 0.004 0.000 0.197 192 R C 1.520 177.371 176.300 -0.747 0.000 0.913 192 R CA -0.021 55.838 56.100 -0.401 0.000 1.040 192 R CB -0.302 29.789 30.300 -0.348 0.000 0.992 192 R HN 0.609 nan 8.270 nan 0.000 0.500 193 L N 1.066 122.013 121.223 -0.461 0.000 2.081 193 L HA -0.163 4.179 4.340 0.004 0.000 0.212 193 L C -0.622 176.120 176.870 -0.213 0.000 1.080 193 L CA 1.739 56.387 54.840 -0.320 0.000 0.754 193 L CB -1.534 40.461 42.059 -0.107 0.000 0.893 193 L HN 0.070 nan 8.230 nan 0.000 0.433 194 P HA -0.142 nan 4.420 nan 0.000 0.217 194 P C 1.495 178.751 177.300 -0.074 0.000 1.150 194 P CA 1.609 64.656 63.100 -0.088 0.000 0.832 194 P CB 0.002 31.660 31.700 -0.069 0.000 0.787 195 A N -1.396 121.341 122.820 -0.137 0.000 2.019 195 A HA -0.211 4.111 4.320 0.004 0.000 0.219 195 A C 1.602 179.247 177.584 0.102 0.000 1.164 195 A CA 1.414 53.419 52.037 -0.053 0.000 0.644 195 A CB -1.703 17.247 19.000 -0.083 0.000 0.805 195 A HN 0.148 nan 8.150 nan 0.000 0.449 196 Y N -0.416 119.887 120.300 0.005 0.000 2.519 196 Y HA 0.065 4.617 4.550 0.003 0.000 0.287 196 Y C 2.249 178.150 175.900 0.001 0.000 1.128 196 Y CA 0.224 58.325 58.100 0.001 0.000 1.282 196 Y CB -0.593 37.870 38.460 0.005 0.000 1.027 196 Y HN 0.302 nan 8.280 nan 0.000 0.551 197 R N 0.268 120.851 120.500 0.139 0.000 2.193 197 R HA -0.140 4.202 4.340 0.004 0.000 0.229 197 R C 1.002 177.339 176.300 0.062 0.000 1.110 197 R CA 1.420 57.567 56.100 0.078 0.000 0.988 197 R CB -0.340 29.986 30.300 0.043 0.000 0.871 197 R HN 0.492 nan 8.270 nan 0.000 0.458 198 N N -0.094 118.647 118.700 0.068 0.000 2.336 198 N HA 0.105 4.847 4.740 0.004 0.000 0.189 198 N C -0.312 175.227 175.510 0.047 0.000 1.113 198 N CA -0.075 53.005 53.050 0.049 0.000 0.858 198 N CB 0.465 38.977 38.487 0.041 0.000 0.970 198 N HN 0.059 nan 8.380 nan 0.000 0.471 199 I N 1.265 121.870 120.570 0.059 0.000 2.363 199 I HA 0.082 4.254 4.170 0.004 0.000 0.292 199 I C 1.124 177.256 176.117 0.026 0.000 1.075 199 I CA -0.395 60.926 61.300 0.033 0.000 1.333 199 I CB 1.171 39.179 38.000 0.013 0.000 1.415 199 I HN 0.139 nan 8.210 nan 0.000 0.502 200 A N 5.706 128.539 122.820 0.021 0.000 2.021 200 A HA 0.280 4.603 4.320 0.004 0.000 0.216 200 A C 1.469 179.069 177.584 0.027 0.000 1.163 200 A CA 0.548 52.599 52.037 0.022 0.000 0.676 200 A CB -0.073 18.937 19.000 0.017 0.000 0.818 200 A HN 0.734 nan 8.150 nan 0.000 0.453 201 A N 1.130 123.965 122.820 0.025 0.000 2.466 201 A HA 0.473 4.795 4.320 0.004 0.000 0.238 201 A C -2.273 175.354 177.584 0.071 0.000 1.074 201 A CA -0.908 51.153 52.037 0.040 0.000 0.774 201 A CB -0.378 18.644 19.000 0.036 0.000 1.015 201 A HN 0.299 nan 8.150 nan 0.000 0.498 202 P HA 0.352 nan 4.420 nan 0.000 0.276 202 P C -0.922 176.571 177.300 0.322 0.000 1.230 202 P CA 0.012 63.226 63.100 0.189 0.000 0.776 202 P CB 0.981 32.778 31.700 0.162 0.000 0.888 203 V N 4.170 124.204 119.914 0.200 0.000 2.686 203 V HA 0.270 4.392 4.120 0.004 0.000 0.306 203 V C -0.208 175.621 176.094 -0.441 0.000 1.065 203 V CA -0.812 61.449 62.300 -0.064 0.000 0.894 203 V CB 2.144 33.912 31.823 -0.091 0.000 1.004 203 V HN 0.376 nan 8.190 nan 0.000 0.424 204 L N 6.065 126.629 121.223 -1.098 0.000 2.272 204 L HA 0.683 5.025 4.340 0.004 0.000 0.289 204 L C -0.479 176.070 176.870 -0.535 0.000 1.032 204 L CA 0.132 54.399 54.840 -0.954 0.000 0.810 204 L CB 1.549 42.750 42.059 -1.429 0.000 1.205 204 L HN 0.461 nan 8.230 nan 0.000 0.422 205 V N 6.907 126.630 119.914 -0.318 0.000 2.398 205 V HA 0.452 4.575 4.120 0.004 0.000 0.286 205 V C 0.184 176.113 176.094 -0.276 0.000 1.026 205 V CA -0.434 61.749 62.300 -0.195 0.000 0.868 205 V CB 1.407 33.233 31.823 0.005 0.000 0.982 205 V HN 0.583 nan 8.190 nan 0.000 0.443 206 I N 4.144 124.525 120.570 -0.314 0.000 2.362 206 I HA 0.599 4.771 4.170 0.004 0.000 0.289 206 I C 0.705 176.550 176.117 -0.453 0.000 0.994 206 I CA -0.244 60.800 61.300 -0.426 0.000 1.158 206 I CB 1.807 39.601 38.000 -0.343 0.000 1.315 206 I HN 0.712 nan 8.210 nan 0.000 0.451 207 G N 5.470 114.045 108.800 -0.375 0.000 2.400 207 G HA2 0.673 4.635 3.960 0.004 0.000 0.333 207 G HA3 0.673 4.635 3.960 0.004 0.000 0.333 207 G C -1.175 173.676 174.900 -0.082 0.000 1.143 207 G CA -0.285 44.750 45.100 -0.109 0.000 0.914 207 G HN 0.275 nan 8.290 nan 0.000 0.480 208 F N 1.259 121.273 119.950 0.106 0.000 2.411 208 F HA 0.499 5.028 4.527 0.003 0.000 0.352 208 F C 1.292 177.147 175.800 0.092 0.000 1.123 208 F CA -1.180 56.864 58.000 0.072 0.000 1.044 208 F CB 1.768 40.802 39.000 0.057 0.000 1.135 208 F HN 0.579 nan 8.300 nan 0.000 0.461 209 A N 1.681 124.657 122.820 0.260 0.000 1.940 209 A HA -0.176 4.146 4.320 0.004 0.000 0.219 209 A C 1.420 179.097 177.584 0.155 0.000 1.176 209 A CA 1.963 54.109 52.037 0.182 0.000 0.631 209 A CB -0.446 18.635 19.000 0.135 0.000 0.814 209 A HN 0.680 nan 8.150 nan 0.000 0.446 210 D N -0.270 120.215 120.400 0.143 0.000 2.363 210 D HA 0.100 4.742 4.640 0.004 0.000 0.214 210 D C -0.220 176.151 176.300 0.118 0.000 1.093 210 D CA -0.135 53.930 54.000 0.107 0.000 0.837 210 D CB 0.037 40.878 40.800 0.069 0.000 0.948 210 D HN 0.291 nan 8.370 nan 0.000 0.507 211 D N 0.771 121.278 120.400 0.178 0.000 2.382 211 D HA -0.039 4.603 4.640 0.004 0.000 0.259 211 D C 1.408 177.793 176.300 0.143 0.000 1.224 211 D CA 0.020 54.139 54.000 0.198 0.000 0.894 211 D CB 1.201 42.197 40.800 0.327 0.000 1.127 211 D HN -0.020 nan 8.370 nan 0.000 0.487 212 V N 2.051 122.021 119.914 0.094 0.000 3.590 212 V HA 0.005 4.127 4.120 0.004 0.000 0.265 212 V C 1.891 178.060 176.094 0.123 0.000 1.239 212 V CA 0.054 62.425 62.300 0.117 0.000 1.117 212 V CB 0.032 31.921 31.823 0.110 0.000 0.818 212 V HN 0.380 nan 8.190 nan 0.000 0.451 213 V N 1.603 121.488 119.914 -0.047 0.000 2.446 213 V HA 0.020 4.142 4.120 0.004 0.000 0.244 213 V C 1.406 177.452 176.094 -0.080 0.000 1.039 213 V CA 1.984 64.195 62.300 -0.147 0.000 1.045 213 V CB -0.419 31.004 31.823 -0.667 0.000 0.681 213 V HN 0.803 nan 8.190 nan 0.000 0.459 214 T N -0.759 113.772 114.554 -0.038 0.000 3.068 214 T HA 0.404 4.756 4.350 0.004 0.000 0.364 214 T C -2.824 171.918 174.700 0.070 0.000 1.161 214 T CA -1.986 60.134 62.100 0.033 0.000 1.155 214 T CB 1.437 70.358 68.868 0.089 0.000 1.060 214 T HN 0.121 nan 8.240 nan 0.000 0.513 215 P HA 0.147 nan 4.420 nan 0.000 0.266 215 P C -1.816 175.525 177.300 0.068 0.000 1.195 215 P CA -1.099 62.071 63.100 0.116 0.000 0.768 215 P CB 0.681 32.513 31.700 0.221 0.000 0.838 216 P HA -0.178 nan 4.420 nan 0.000 0.220 216 P C 1.541 178.852 177.300 0.018 0.000 1.148 216 P CA 1.489 64.670 63.100 0.134 0.000 0.803 216 P CB -0.527 31.311 31.700 0.230 0.000 0.782 217 Y N -0.042 120.218 120.300 -0.067 0.000 2.333 217 Y HA -0.089 4.463 4.550 0.004 0.000 0.290 217 Y C 2.091 177.912 175.900 -0.132 0.000 1.144 217 Y CA 0.762 58.778 58.100 -0.140 0.000 1.228 217 Y CB -1.824 36.581 38.460 -0.092 0.000 0.985 217 Y HN -0.214 nan 8.280 nan 0.000 0.542 218 L N 0.564 121.321 121.223 -0.776 0.000 2.141 218 L HA -0.023 4.319 4.340 0.004 0.000 0.209 218 L C 2.748 179.457 176.870 -0.268 0.000 1.094 218 L CA 1.086 55.561 54.840 -0.609 0.000 0.763 218 L CB -0.949 40.778 42.059 -0.554 0.000 0.908 218 L HN 0.507 nan 8.230 nan 0.000 0.437 219 G N -0.547 108.145 108.800 -0.179 0.000 2.394 219 G HA2 -0.212 3.750 3.960 0.004 0.000 0.215 219 G HA3 -0.212 3.750 3.960 0.004 0.000 0.215 219 G C 1.754 176.579 174.900 -0.125 0.000 1.165 219 G CA 0.191 45.256 45.100 -0.058 0.000 0.784 219 G HN 0.184 nan 8.290 nan 0.000 0.535 220 R N 0.324 120.562 120.500 -0.437 0.000 2.091 220 R HA -0.077 4.265 4.340 0.004 0.000 0.238 220 R C 2.509 178.673 176.300 -0.226 0.000 1.136 220 R CA 1.579 57.313 56.100 -0.609 0.000 0.959 220 R CB -0.208 29.619 30.300 -0.788 0.000 0.856 220 R HN 0.459 nan 8.270 nan 0.000 0.437 221 E N -0.560 119.542 120.200 -0.163 0.000 2.118 221 E HA -0.187 4.165 4.350 0.004 0.000 0.195 221 E C 1.933 178.525 176.600 -0.014 0.000 0.992 221 E CA 1.481 57.837 56.400 -0.073 0.000 0.804 221 E CB 0.066 29.718 29.700 -0.080 0.000 0.741 221 E HN 0.152 nan 8.360 nan 0.000 0.458 222 V N 1.139 121.054 119.914 0.001 0.000 2.307 222 V HA -0.259 3.863 4.120 0.004 0.000 0.245 222 V C 2.307 178.431 176.094 0.050 0.000 1.045 222 V CA 1.796 64.145 62.300 0.082 0.000 1.024 222 V CB -0.662 31.206 31.823 0.075 0.000 0.651 222 V HN 0.327 nan 8.190 nan 0.000 0.449 223 A N -0.112 122.721 122.820 0.022 0.000 1.908 223 A HA -0.267 4.055 4.320 0.004 0.000 0.218 223 A C 1.966 179.568 177.584 0.029 0.000 1.181 223 A CA 2.132 54.188 52.037 0.032 0.000 0.627 223 A CB -0.618 18.434 19.000 0.087 0.000 0.818 223 A HN 0.548 nan 8.150 nan 0.000 0.445 224 D N -0.096 120.311 120.400 0.013 0.000 2.144 224 D HA 0.007 4.649 4.640 0.004 0.000 0.200 224 D C 2.198 178.516 176.300 0.030 0.000 0.978 224 D CA 1.352 55.361 54.000 0.014 0.000 0.833 224 D CB -0.380 40.417 40.800 -0.005 0.000 0.961 224 D HN 0.431 nan 8.370 nan 0.000 0.470 225 A N 0.554 123.404 122.820 0.049 0.000 1.930 225 A HA -0.046 4.276 4.320 0.004 0.000 0.217 225 A C 1.276 178.909 177.584 0.081 0.000 1.175 225 A CA 0.487 52.568 52.037 0.074 0.000 0.627 225 A CB -0.537 18.539 19.000 0.126 0.000 0.815 225 A HN 0.192 nan 8.150 nan 0.000 0.443 226 L N 0.831 122.098 121.223 0.073 0.000 2.361 226 L HA 0.151 4.494 4.340 0.004 0.000 0.278 226 L C -1.341 175.554 176.870 0.041 0.000 1.113 226 L CA -1.579 53.293 54.840 0.053 0.000 0.849 226 L CB 0.897 42.968 42.059 0.019 0.000 1.155 226 L HN 0.155 nan 8.230 nan 0.000 0.452 227 P HA -0.100 nan 4.420 nan 0.000 0.218 227 P C 0.289 177.611 177.300 0.036 0.000 1.149 227 P CA 1.211 64.332 63.100 0.035 0.000 0.817 227 P CB 0.253 31.972 31.700 0.032 0.000 0.785 228 N N -0.279 118.445 118.700 0.040 0.000 2.389 228 N HA 0.157 4.899 4.740 0.004 0.000 0.260 228 N C 0.733 176.278 175.510 0.058 0.000 1.191 228 N CA 0.073 53.154 53.050 0.051 0.000 0.885 228 N CB 0.851 39.372 38.487 0.056 0.000 1.162 228 N HN 0.066 nan 8.380 nan 0.000 0.512 229 G N 0.449 109.270 108.800 0.035 0.000 2.412 229 G HA2 0.551 4.513 3.960 0.004 0.000 0.318 229 G HA3 0.551 4.513 3.960 0.004 0.000 0.318 229 G C -0.335 174.576 174.900 0.019 0.000 1.146 229 G CA -0.402 44.703 45.100 0.009 0.000 0.882 229 G HN 0.193 nan 8.290 nan 0.000 0.501 230 R N 0.024 120.517 120.500 -0.012 0.000 2.725 230 R HA 0.503 4.845 4.340 0.004 0.000 0.277 230 R C -2.052 174.252 176.300 0.006 0.000 0.987 230 R CA -0.875 55.231 56.100 0.010 0.000 0.901 230 R CB 1.875 32.176 30.300 0.002 0.000 1.207 230 R HN 0.539 nan 8.270 nan 0.000 0.463 231 Y N 4.151 124.408 120.300 -0.071 0.000 2.360 231 Y HA 0.609 5.160 4.550 0.002 0.000 0.337 231 Y C -1.624 174.235 175.900 -0.067 0.000 1.039 231 Y CA -0.903 57.149 58.100 -0.079 0.000 1.109 231 Y CB 1.485 39.915 38.460 -0.049 0.000 1.201 231 Y HN 0.588 nan 8.280 nan 0.000 0.458 232 L N 5.788 126.422 121.223 -0.982 0.000 2.436 232 L HA 0.504 4.847 4.340 0.004 0.000 0.268 232 L C -1.566 174.746 176.870 -0.930 0.000 0.974 232 L CA -0.413 53.998 54.840 -0.714 0.000 0.826 232 L CB 2.193 44.036 42.059 -0.360 0.000 1.291 232 L HN 0.752 nan 8.230 nan 0.000 0.406 233 Q N 4.318 123.801 119.800 -0.528 0.000 2.293 233 Q HA 0.576 4.918 4.340 0.004 0.000 0.261 233 Q C -1.346 174.629 176.000 -0.041 0.000 0.960 233 Q CA -0.755 54.917 55.803 -0.218 0.000 0.882 233 Q CB 1.465 30.243 28.738 0.067 0.000 1.275 233 Q HN 0.647 nan 8.270 nan 0.000 0.445 234 I N 6.735 127.347 120.570 0.071 0.000 2.312 234 I HA 0.338 4.511 4.170 0.004 0.000 0.290 234 I C -2.130 174.062 176.117 0.125 0.000 1.008 234 I CA -2.457 58.918 61.300 0.125 0.000 1.226 234 I CB 0.691 38.834 38.000 0.239 0.000 1.371 234 I HN 0.543 nan 8.210 nan 0.000 0.468 235 P HA 0.137 nan 4.420 nan 0.000 0.274 235 P C -0.367 176.968 177.300 0.059 0.000 1.231 235 P CA 0.036 63.180 63.100 0.073 0.000 0.790 235 P CB 0.662 32.395 31.700 0.054 0.000 0.951 236 D N -1.803 118.630 120.400 0.055 0.000 2.772 236 D HA -0.156 4.486 4.640 0.004 0.000 0.233 236 D C -0.243 176.061 176.300 0.006 0.000 1.143 236 D CA 1.312 55.334 54.000 0.037 0.000 0.700 236 D CB -1.598 39.222 40.800 0.034 0.000 1.076 236 D HN 0.596 nan 8.370 nan 0.000 0.430 237 A N 0.036 122.856 122.820 0.000 0.000 2.343 237 A HA 0.720 5.042 4.320 0.004 0.000 0.308 237 A C 0.809 178.338 177.584 -0.091 0.000 1.092 237 A CA 0.110 52.074 52.037 -0.122 0.000 0.751 237 A CB 1.798 20.679 19.000 -0.199 0.000 1.203 237 A HN 0.175 nan 8.150 nan 0.000 0.452 238 G N -0.315 108.363 108.800 -0.202 0.000 2.508 238 G HA2 0.331 4.294 3.960 0.004 0.000 0.278 238 G HA3 0.331 4.294 3.960 0.004 0.000 0.278 238 G C 0.744 175.555 174.900 -0.148 0.000 1.389 238 G CA 0.174 45.189 45.100 -0.143 0.000 1.050 238 G HN 0.962 nan 8.290 nan 0.000 0.522 239 H N -0.841 118.134 119.070 -0.159 0.000 2.422 239 H HA 0.013 4.570 4.556 0.003 0.000 0.298 239 H C 1.770 177.033 175.328 -0.107 0.000 1.098 239 H CA 1.266 57.307 56.048 -0.011 0.000 1.315 239 H CB -0.148 29.573 29.762 -0.068 0.000 1.382 239 H HN 0.093 nan 8.280 nan 0.000 0.523 240 L N 0.503 121.368 121.223 -0.596 0.000 2.968 240 L HA 0.210 4.553 4.340 0.004 0.000 0.235 240 L C 1.988 178.264 176.870 -0.991 0.000 1.323 240 L CA 0.176 54.507 54.840 -0.849 0.000 1.159 240 L CB 0.072 41.467 42.059 -1.107 0.000 1.523 240 L HN 0.357 nan 8.230 nan 0.000 0.468 241 G N 0.897 108.939 108.800 -1.262 0.000 2.432 241 G HA2 -0.296 3.666 3.960 0.004 0.000 0.219 241 G HA3 -0.296 3.666 3.960 0.004 0.000 0.219 241 G C 1.277 175.697 174.900 -0.800 0.000 1.135 241 G CA 0.582 44.730 45.100 -1.587 0.000 0.767 241 G HN 0.616 nan 8.290 nan 0.000 0.550 242 F N -2.177 117.540 119.950 -0.389 0.000 2.558 242 F HA 0.404 4.933 4.527 0.003 0.000 0.298 242 F C 1.938 177.723 175.800 -0.024 0.000 1.119 242 F CA -0.082 57.931 58.000 0.023 0.000 1.451 242 F CB -0.305 38.867 39.000 0.288 0.000 1.091 242 F HN 0.037 nan 8.300 nan 0.000 0.563 243 F N 0.922 120.290 119.950 -0.970 0.000 2.446 243 F HA 0.153 4.682 4.527 0.003 0.000 0.292 243 F C 2.467 178.013 175.800 -0.424 0.000 1.096 243 F CA 0.792 58.394 58.000 -0.662 0.000 1.438 243 F CB -0.026 38.458 39.000 -0.859 0.000 1.107 243 F HN 0.023 nan 8.300 nan 0.000 0.546 244 E N -0.285 119.755 120.200 -0.267 0.000 2.140 244 E HA 0.000 4.352 4.350 0.004 0.000 0.191 244 E C 0.374 176.930 176.600 -0.074 0.000 0.973 244 E CA 0.371 56.724 56.400 -0.079 0.000 0.829 244 E CB 0.353 29.913 29.700 -0.233 0.000 0.781 244 E HN 0.011 nan 8.360 nan 0.000 0.466 245 R N 0.919 121.316 120.500 -0.173 0.000 2.835 245 R HA 0.204 4.546 4.340 0.004 0.000 0.290 245 R C -2.118 174.134 176.300 -0.080 0.000 1.410 245 R CA -1.597 54.445 56.100 -0.098 0.000 1.590 245 R CB 0.857 31.114 30.300 -0.072 0.000 1.288 245 R HN 0.235 nan 8.270 nan 0.000 0.637 246 P HA -0.178 nan 4.420 nan 0.000 0.216 246 P C 1.173 178.494 177.300 0.035 0.000 1.153 246 P CA 1.033 64.087 63.100 -0.076 0.000 0.848 246 P CB 0.560 32.099 31.700 -0.269 0.000 0.787 247 E N 0.244 120.453 120.200 0.015 0.000 2.058 247 E HA -0.177 4.175 4.350 0.004 0.000 0.194 247 E C 2.098 178.727 176.600 0.049 0.000 0.997 247 E CA 1.367 57.792 56.400 0.041 0.000 0.801 247 E CB -0.484 29.233 29.700 0.029 0.000 0.746 247 E HN 0.094 nan 8.360 nan 0.000 0.450 248 A N 0.438 123.284 122.820 0.043 0.000 1.873 248 A HA -0.122 4.200 4.320 0.004 0.000 0.215 248 A C 2.424 180.054 177.584 0.076 0.000 1.186 248 A CA 1.393 53.460 52.037 0.049 0.000 0.616 248 A CB -0.700 18.326 19.000 0.044 0.000 0.823 248 A HN 0.235 nan 8.150 nan 0.000 0.442 249 V N 0.942 120.924 119.914 0.115 0.000 2.295 249 V HA -0.269 3.853 4.120 0.004 0.000 0.246 249 V C 2.369 178.562 176.094 0.165 0.000 1.049 249 V CA 2.279 64.685 62.300 0.176 0.000 1.024 249 V CB -0.976 31.015 31.823 0.279 0.000 0.648 249 V HN 0.556 nan 8.190 nan 0.000 0.447 250 N N -0.051 118.751 118.700 0.171 0.000 2.084 250 N HA -0.145 4.597 4.740 0.004 0.000 0.190 250 N C 1.928 177.473 175.510 0.058 0.000 1.030 250 N CA 1.990 55.140 53.050 0.166 0.000 0.849 250 N CB -0.824 37.760 38.487 0.162 0.000 1.012 250 N HN 0.421 nan 8.380 nan 0.000 0.423 251 T N 0.924 115.506 114.554 0.047 0.000 2.684 251 T HA -0.124 4.228 4.350 0.004 0.000 0.267 251 T C 1.890 176.599 174.700 0.016 0.000 1.036 251 T CA 1.584 63.697 62.100 0.021 0.000 1.148 251 T CB -0.398 68.485 68.868 0.025 0.000 0.863 251 T HN 0.374 nan 8.240 nan 0.000 0.436 252 A N 1.118 123.952 122.820 0.023 0.000 1.898 252 A HA -0.013 4.309 4.320 0.004 0.000 0.216 252 A C 2.350 179.929 177.584 -0.008 0.000 1.181 252 A CA 1.406 53.444 52.037 0.002 0.000 0.620 252 A CB -0.597 18.394 19.000 -0.015 0.000 0.819 252 A HN 0.460 nan 8.150 nan 0.000 0.442 253 M N -0.652 118.948 119.600 0.001 0.000 2.117 253 M HA -0.088 4.394 4.480 0.004 0.000 0.262 253 M C 2.124 178.415 176.300 -0.015 0.000 1.065 253 M CA 1.356 56.639 55.300 -0.029 0.000 1.114 253 M CB -0.556 32.132 32.600 0.147 0.000 1.361 253 M HN 0.358 nan 8.290 nan 0.000 0.408 254 L N -0.169 121.026 121.223 -0.046 0.000 2.093 254 L HA -0.202 4.140 4.340 0.004 0.000 0.208 254 L C 2.638 179.542 176.870 0.057 0.000 1.085 254 L CA 1.170 55.986 54.840 -0.039 0.000 0.755 254 L CB -0.669 41.321 42.059 -0.115 0.000 0.904 254 L HN 0.317 nan 8.230 nan 0.000 0.435 255 K N 0.106 120.528 120.400 0.038 0.000 2.026 255 K HA -0.238 4.084 4.320 0.004 0.000 0.208 255 K C 2.243 178.877 176.600 0.057 0.000 1.048 255 K CA 1.716 58.029 56.287 0.044 0.000 0.929 255 K CB -0.207 32.315 32.500 0.036 0.000 0.713 255 K HN 0.099 nan 8.250 nan 0.000 0.439 256 F N 0.821 120.703 119.950 -0.115 0.000 2.095 256 F HA -0.214 4.315 4.527 0.003 0.000 0.298 256 F C 1.736 177.484 175.800 -0.086 0.000 1.104 256 F CA 1.492 59.390 58.000 -0.170 0.000 1.232 256 F CB -0.403 38.390 39.000 -0.345 0.000 0.987 256 F HN -0.035 nan 8.300 nan 0.000 0.475 257 F N 0.615 120.484 119.950 -0.136 0.000 2.293 257 F HA 0.055 4.585 4.527 0.005 0.000 0.300 257 F C 2.527 178.261 175.800 -0.109 0.000 1.086 257 F CA 0.720 58.597 58.000 -0.204 0.000 1.375 257 F CB -1.502 37.475 39.000 -0.038 0.000 1.045 257 F HN 0.095 nan 8.300 nan 0.000 0.516 258 A N -1.582 121.315 122.820 0.128 0.000 2.067 258 A HA -0.069 4.254 4.320 0.004 0.000 0.219 258 A C 2.213 179.788 177.584 -0.015 0.000 1.158 258 A CA 1.738 53.819 52.037 0.074 0.000 0.661 258 A CB -0.575 18.462 19.000 0.061 0.000 0.801 258 A HN 0.238 nan 8.150 nan 0.000 0.452 259 S N -0.931 114.714 115.700 -0.091 0.000 2.539 259 S HA 0.203 4.675 4.470 0.004 0.000 0.221 259 S C 0.610 175.101 174.600 -0.182 0.000 0.987 259 S CA 0.218 58.346 58.200 -0.119 0.000 0.929 259 S CB 0.031 63.175 63.200 -0.095 0.000 0.832 259 S HN 0.579 nan 8.310 nan 0.000 0.492 260 V N 0.836 120.585 119.914 -0.276 0.000 2.811 260 V HA 0.705 4.827 4.120 0.004 0.000 0.302 260 V C -0.083 175.939 176.094 -0.120 0.000 1.063 260 V CA -0.465 61.667 62.300 -0.280 0.000 1.088 260 V CB 0.504 32.094 31.823 -0.388 0.000 0.982 260 V HN 0.233 nan 8.190 nan 0.000 0.485 261 K N 0.000 120.350 120.400 -0.084 0.000 2.780 261 K HA 0.000 4.322 4.320 0.004 0.000 0.191 261 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 261 K CB 0.000 32.479 32.500 -0.036 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543