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 1tly_1_A DATA FIRST_RESID 9 DATA SEQUENCE LSDWWHQSVN VVGSYHTRFG PQIRNDTYLE YEAFAKKDWF DFYGYADAPV DATA SEQUENCE XXXXXXXXXX XXXXXXPLFM EIEPRFSIDK LTNTDLSFGP FKEWYFANNY DATA SEQUENCE IYDMGRNKDG RQSTWYMGLG TDIDTGLPMS LSMNVYAKYQ WQNYGAANEN DATA SEQUENCE EWDGYRFKIK YFVPITDLWG GQLSYIGFTN FDWGSDLGDD SGNAINGIKT DATA SEQUENCE RTNNSIASSH ILALNYDHWH YSVVARYWHD GGQWNDDAEL NFGNGNFNVR DATA SEQUENCE STGWGGYLVV GYNFHHH 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 9 L HA 0.000 nan 4.340 nan 0.000 0.249 9 L C 0.000 176.704 176.870 -0.277 0.000 1.165 9 L CA 0.000 54.704 54.840 -0.226 0.000 0.813 9 L CB 0.000 42.094 42.059 0.058 0.000 0.961 10 S N 1.155 116.814 115.700 -0.070 0.000 2.407 10 S HA -0.168 4.303 4.470 0.002 0.000 0.235 10 S C 0.895 175.532 174.600 0.061 0.000 1.036 10 S CA 1.843 60.073 58.200 0.050 0.000 1.013 10 S CB -0.386 62.899 63.200 0.142 0.000 0.820 10 S HN 0.893 nan 8.310 nan 0.000 0.476 11 D N 0.838 121.285 120.400 0.077 0.000 2.126 11 D HA -0.145 4.496 4.640 0.002 0.000 0.190 11 D C 1.752 178.171 176.300 0.197 0.000 1.001 11 D CA 1.542 55.655 54.000 0.188 0.000 0.841 11 D CB -0.239 40.745 40.800 0.306 0.000 0.949 11 D HN 0.774 nan 8.370 nan 0.000 0.446 12 W N -1.993 119.283 121.300 -0.039 0.000 2.942 12 W HA 0.198 4.859 4.660 0.002 0.000 0.260 12 W C 0.298 176.577 176.519 -0.400 0.000 1.101 12 W CA -0.664 56.578 57.345 -0.172 0.000 1.436 12 W CB -0.660 28.762 29.460 -0.063 0.000 0.883 12 W HN -0.122 nan 8.180 nan 0.000 0.646 13 W N 4.879 125.380 121.300 -1.332 0.000 2.316 13 W HA 0.342 5.004 4.660 0.002 0.000 0.308 13 W C -1.095 175.003 176.519 -0.702 0.000 1.106 13 W CA -0.258 56.394 57.345 -1.154 0.000 1.262 13 W CB 0.381 28.945 29.460 -1.494 0.000 1.233 13 W HN -0.181 nan 8.180 nan 0.000 0.447 14 H N 4.780 123.516 119.070 -0.556 0.000 2.466 14 H HA 0.374 4.931 4.556 0.002 0.000 0.338 14 H C -0.395 174.723 175.328 -0.350 0.000 1.091 14 H CA -0.465 55.410 56.048 -0.289 0.000 1.207 14 H CB 1.899 31.571 29.762 -0.151 0.000 1.466 14 H HN 0.351 nan 8.280 nan 0.000 0.493 15 Q N 0.821 120.663 119.800 0.071 0.000 2.399 15 Q HA 0.643 4.985 4.340 0.002 0.000 0.276 15 Q C -0.629 175.520 176.000 0.249 0.000 1.098 15 Q CA -1.013 54.844 55.803 0.091 0.000 0.827 15 Q CB 3.176 32.094 28.738 0.299 0.000 1.386 15 Q HN 0.583 nan 8.270 nan 0.000 0.443 16 S N 0.267 116.070 115.700 0.171 0.000 2.542 16 S HA 0.529 5.001 4.470 0.002 0.000 0.276 16 S C -1.766 173.017 174.600 0.306 0.000 1.148 16 S CA -0.571 57.806 58.200 0.295 0.000 0.886 16 S CB 1.470 64.763 63.200 0.154 0.000 1.109 16 S HN 0.314 nan 8.310 nan 0.000 0.458 17 V N 5.161 125.335 119.914 0.433 0.000 2.495 17 V HA 0.673 4.794 4.120 0.002 0.000 0.298 17 V C -0.522 175.707 176.094 0.224 0.000 1.031 17 V CA -0.783 61.740 62.300 0.372 0.000 0.871 17 V CB 1.789 33.886 31.823 0.456 0.000 0.988 17 V HN 0.903 nan 8.190 nan 0.000 0.432 18 N N 2.354 121.177 118.700 0.205 0.000 2.455 18 N HA 0.675 5.417 4.740 0.002 0.000 0.278 18 N C -1.415 174.177 175.510 0.137 0.000 1.291 18 N CA -0.489 52.649 53.050 0.146 0.000 0.780 18 N CB 2.563 41.142 38.487 0.152 0.000 1.520 18 N HN 0.324 nan 8.380 nan 0.000 0.486 19 V N 1.007 120.976 119.914 0.092 0.000 2.459 19 V HA 0.532 4.653 4.120 0.002 0.000 0.295 19 V C -0.218 175.862 176.094 -0.023 0.000 1.029 19 V CA -0.678 61.654 62.300 0.053 0.000 0.874 19 V CB 1.779 33.642 31.823 0.068 0.000 0.985 19 V HN 0.381 nan 8.190 nan 0.000 0.438 20 V N 2.878 122.681 119.914 -0.185 0.000 2.656 20 V HA 0.822 4.943 4.120 0.002 0.000 0.307 20 V C 0.409 176.308 176.094 -0.324 0.000 1.051 20 V CA -0.442 61.684 62.300 -0.291 0.000 0.893 20 V CB 2.087 33.587 31.823 -0.538 0.000 0.999 20 V HN 0.976 nan 8.190 nan 0.000 0.426 21 G N 2.056 110.804 108.800 -0.088 0.000 2.487 21 G HA2 0.626 4.588 3.960 0.002 0.000 0.314 21 G HA3 0.626 4.588 3.960 0.002 0.000 0.314 21 G C -0.326 174.615 174.900 0.069 0.000 1.267 21 G CA -0.289 44.800 45.100 -0.018 0.000 0.937 21 G HN 0.882 nan 8.290 nan 0.000 0.481 22 S N 1.176 116.926 115.700 0.084 0.000 2.578 22 S HA 0.748 5.219 4.470 0.002 0.000 0.301 22 S C -1.223 173.414 174.600 0.062 0.000 1.091 22 S CA -0.901 57.294 58.200 -0.009 0.000 1.032 22 S CB 1.982 65.236 63.200 0.090 0.000 1.064 22 S HN 0.790 nan 8.310 nan 0.000 0.508 23 Y N 1.502 121.701 120.300 -0.167 0.000 2.331 23 Y HA 0.403 4.955 4.550 0.002 0.000 0.326 23 Y C -0.595 175.356 175.900 0.086 0.000 1.020 23 Y CA -0.279 57.806 58.100 -0.026 0.000 1.136 23 Y CB 0.578 38.995 38.460 -0.073 0.000 1.157 23 Y HN 1.060 nan 8.280 nan 0.000 0.444 24 H N 1.850 120.601 119.070 -0.530 0.000 2.880 24 H HA -0.147 4.410 4.556 0.002 0.000 0.304 24 H C 0.016 175.138 175.328 -0.343 0.000 1.259 24 H CA 0.625 56.382 56.048 -0.485 0.000 1.153 24 H CB -1.690 27.746 29.762 -0.544 0.000 1.395 24 H HN 0.709 nan 8.280 nan 0.000 0.420 25 T N 0.168 114.569 114.554 -0.255 0.000 2.932 25 T HA 0.245 4.597 4.350 0.002 0.000 0.312 25 T C 1.412 175.559 174.700 -0.922 0.000 1.071 25 T CA 0.097 61.946 62.100 -0.417 0.000 1.128 25 T CB 0.529 69.353 68.868 -0.073 0.000 0.984 25 T HN 0.394 nan 8.240 nan 0.000 0.549 26 R N 1.345 120.685 120.500 -1.933 0.000 2.642 26 R HA 0.215 4.556 4.340 0.002 0.000 0.435 26 R C 0.491 176.049 176.300 -1.238 0.000 1.046 26 R CA -0.119 55.000 56.100 -1.635 0.000 1.103 26 R CB 0.207 29.482 30.300 -1.710 0.000 1.425 26 R HN 0.541 nan 8.270 nan 0.000 0.586 27 F N 0.263 119.876 119.950 -0.562 0.000 2.558 27 F HA 0.149 4.677 4.527 0.002 0.000 0.298 27 F C 1.667 177.432 175.800 -0.058 0.000 1.119 27 F CA 0.190 58.118 58.000 -0.121 0.000 1.451 27 F CB 0.411 39.452 39.000 0.067 0.000 1.091 27 F HN 0.074 nan 8.300 nan 0.000 0.563 28 G N -0.808 107.927 108.800 -0.107 0.000 2.932 28 G HA2 0.379 4.340 3.960 0.002 0.000 0.283 28 G HA3 0.379 4.340 3.960 0.002 0.000 0.283 28 G C -2.078 172.388 174.900 -0.723 0.000 1.336 28 G CA -1.178 43.755 45.100 -0.277 0.000 1.056 28 G HN -0.262 nan 8.290 nan 0.000 0.522 29 P HA -0.050 nan 4.420 nan 0.000 0.215 29 P C 0.337 177.318 177.300 -0.531 0.000 1.153 29 P CA 1.123 63.499 63.100 -1.207 0.000 0.853 29 P CB 0.215 31.321 31.700 -0.990 0.000 0.788 30 Q N -0.872 118.671 119.800 -0.428 0.000 2.306 30 Q HA 0.430 4.771 4.340 0.002 0.000 0.265 30 Q C -0.035 175.747 176.000 -0.364 0.000 1.022 30 Q CA -1.035 54.537 55.803 -0.385 0.000 0.853 30 Q CB 1.819 30.288 28.738 -0.449 0.000 1.327 30 Q HN 0.026 nan 8.270 nan 0.000 0.449 31 I N 1.932 122.279 120.570 -0.371 0.000 2.892 31 I HA 0.004 4.176 4.170 0.002 0.000 0.287 31 I C 0.279 176.196 176.117 -0.333 0.000 1.205 31 I CA 0.733 61.790 61.300 -0.405 0.000 1.409 31 I CB 0.306 38.004 38.000 -0.502 0.000 1.367 31 I HN 0.452 nan 8.210 nan 0.000 0.597 32 R N 4.592 124.913 120.500 -0.298 0.000 2.774 32 R HA 0.507 4.848 4.340 0.002 0.000 0.272 32 R C -1.360 174.872 176.300 -0.113 0.000 1.000 32 R CA -1.021 54.972 56.100 -0.178 0.000 0.906 32 R CB 1.821 32.050 30.300 -0.120 0.000 1.227 32 R HN 0.549 nan 8.270 nan 0.000 0.468 33 N N 1.573 120.255 118.700 -0.029 0.000 2.500 33 N HA 0.326 5.067 4.740 0.002 0.000 0.291 33 N C -1.711 173.853 175.510 0.091 0.000 1.092 33 N CA -0.526 52.556 53.050 0.053 0.000 0.890 33 N CB 2.334 40.879 38.487 0.095 0.000 1.466 33 N HN 0.515 nan 8.380 nan 0.000 0.507 34 D N -0.070 120.419 120.400 0.148 0.000 2.559 34 D HA 0.575 5.216 4.640 0.002 0.000 0.250 34 D C -0.445 175.965 176.300 0.184 0.000 1.135 34 D CA -0.183 53.938 54.000 0.202 0.000 0.955 34 D CB 1.849 42.832 40.800 0.305 0.000 1.442 34 D HN 0.434 nan 8.370 nan 0.000 0.471 35 T N -1.763 112.905 114.554 0.191 0.000 2.909 35 T HA 0.804 5.155 4.350 0.002 0.000 0.299 35 T C -1.273 173.525 174.700 0.163 0.000 1.073 35 T CA -0.788 61.331 62.100 0.033 0.000 0.999 35 T CB 1.189 70.085 68.868 0.046 0.000 1.098 35 T HN 0.518 nan 8.240 nan 0.000 0.477 36 Y N 0.012 120.387 120.300 0.125 0.000 2.774 36 Y HA 0.664 5.215 4.550 0.002 0.000 0.346 36 Y C -2.086 173.896 175.900 0.136 0.000 1.222 36 Y CA -1.965 56.209 58.100 0.123 0.000 1.088 36 Y CB 0.266 38.803 38.460 0.128 0.000 1.354 36 Y HN 0.607 nan 8.280 nan 0.000 0.455 37 L N 2.170 123.624 121.223 0.385 0.000 2.379 37 L HA 0.587 4.928 4.340 0.002 0.000 0.269 37 L C -0.081 177.034 176.870 0.409 0.000 1.084 37 L CA -0.293 54.730 54.840 0.304 0.000 0.802 37 L CB 1.355 43.553 42.059 0.233 0.000 1.175 37 L HN 0.954 nan 8.230 nan 0.000 0.448 38 E N 1.441 121.847 120.200 0.343 0.000 2.321 38 E HA 0.257 4.608 4.350 0.002 0.000 0.278 38 E C -2.066 174.738 176.600 0.340 0.000 0.902 38 E CA -0.606 56.016 56.400 0.370 0.000 0.758 38 E CB 2.286 32.207 29.700 0.369 0.000 1.213 38 E HN 0.421 nan 8.360 nan 0.000 0.426 39 Y N 2.946 123.383 120.300 0.227 0.000 2.335 39 Y HA 0.443 4.995 4.550 0.002 0.000 0.338 39 Y C -0.833 175.173 175.900 0.177 0.000 0.977 39 Y CA -0.369 57.844 58.100 0.189 0.000 1.114 39 Y CB 1.373 39.923 38.460 0.150 0.000 1.182 39 Y HN 0.503 nan 8.280 nan 0.000 0.463 40 E N 3.602 123.421 120.200 -0.635 0.000 2.244 40 E HA 0.844 5.195 4.350 0.002 0.000 0.266 40 E C -1.574 174.562 176.600 -0.773 0.000 0.914 40 E CA -1.375 54.717 56.400 -0.514 0.000 0.794 40 E CB 2.001 31.596 29.700 -0.175 0.000 1.210 40 E HN 0.733 nan 8.360 nan 0.000 0.414 41 A N 2.241 124.761 122.820 -0.500 0.000 2.491 41 A HA 0.532 4.853 4.320 0.002 0.000 0.293 41 A C -1.957 175.434 177.584 -0.321 0.000 1.047 41 A CA -0.572 51.175 52.037 -0.484 0.000 0.735 41 A CB 0.701 19.483 19.000 -0.364 0.000 1.281 41 A HN 0.471 nan 8.150 nan 0.000 0.398 42 F N 2.403 122.054 119.950 -0.498 0.000 2.518 42 F HA 0.799 5.328 4.527 0.002 0.000 0.323 42 F C -0.082 175.455 175.800 -0.439 0.000 1.129 42 F CA -0.311 57.516 58.000 -0.289 0.000 0.920 42 F CB 1.715 40.643 39.000 -0.120 0.000 1.160 42 F HN 0.986 nan 8.300 nan 0.000 0.440 43 A N 4.817 127.042 122.820 -0.990 0.000 2.469 43 A HA 0.842 5.163 4.320 0.002 0.000 0.299 43 A C -1.564 175.520 177.584 -0.834 0.000 1.098 43 A CA -0.857 50.767 52.037 -0.689 0.000 0.737 43 A CB 1.830 20.816 19.000 -0.023 0.000 1.312 43 A HN 0.625 nan 8.150 nan 0.000 0.414 44 K N 0.738 120.914 120.400 -0.374 0.000 2.762 44 K HA 0.339 4.661 4.320 0.002 0.000 0.272 44 K C -1.523 175.020 176.600 -0.094 0.000 1.093 44 K CA -0.014 56.070 56.287 -0.337 0.000 1.048 44 K CB 0.747 33.075 32.500 -0.286 0.000 1.304 44 K HN 0.693 nan 8.250 nan 0.000 0.511 45 K N 3.267 123.568 120.400 -0.166 0.000 2.345 45 K HA 0.192 4.513 4.320 0.002 0.000 0.255 45 K C 0.615 177.125 176.600 -0.151 0.000 0.934 45 K CA -0.413 55.757 56.287 -0.196 0.000 0.801 45 K CB 0.976 33.208 32.500 -0.446 0.000 1.137 45 K HN 0.705 nan 8.250 nan 0.000 0.424 46 D N 4.988 125.363 120.400 -0.041 0.000 5.834 46 D HA -0.276 4.366 4.640 0.002 0.000 0.205 46 D C 0.726 177.135 176.300 0.182 0.000 1.697 46 D CA 2.213 56.265 54.000 0.086 0.000 0.814 46 D CB -0.373 40.517 40.800 0.150 0.000 0.832 46 D HN 0.847 nan 8.370 nan 0.000 0.753 47 W N 0.217 121.611 121.300 0.156 0.000 3.127 47 W HA 0.474 5.136 4.660 0.002 0.000 0.344 47 W C 0.041 176.786 176.519 0.377 0.000 1.151 47 W CA -0.834 56.639 57.345 0.214 0.000 1.765 47 W CB -0.755 28.812 29.460 0.179 0.000 1.085 47 W HN 0.019 nan 8.180 nan 0.000 0.596 48 F N 2.811 122.531 119.950 -0.383 0.000 2.615 48 F HA 0.483 5.011 4.527 0.002 0.000 0.312 48 F C -1.648 173.995 175.800 -0.262 0.000 1.119 48 F CA -1.261 56.541 58.000 -0.330 0.000 0.979 48 F CB 1.294 39.852 39.000 -0.737 0.000 1.266 48 F HN -0.164 nan 8.300 nan 0.000 0.444 49 D N 3.724 123.697 120.400 -0.712 0.000 2.350 49 D HA 0.618 5.260 4.640 0.002 0.000 0.238 49 D C -1.614 174.187 176.300 -0.831 0.000 0.989 49 D CA -0.456 53.054 54.000 -0.817 0.000 0.921 49 D CB 2.465 43.005 40.800 -0.434 0.000 1.297 49 D HN 0.694 nan 8.370 nan 0.000 0.490 50 F N 0.608 120.023 119.950 -0.891 0.000 2.641 50 F HA 0.581 5.110 4.527 0.002 0.000 0.308 50 F C -2.405 173.224 175.800 -0.286 0.000 1.105 50 F CA -0.958 56.723 58.000 -0.531 0.000 0.964 50 F CB 1.802 40.536 39.000 -0.443 0.000 1.294 50 F HN 0.425 nan 8.300 nan 0.000 0.442 51 Y N 3.243 122.689 120.300 -1.423 0.000 2.513 51 Y HA 0.765 5.316 4.550 0.002 0.000 0.340 51 Y C -0.966 174.105 175.900 -1.381 0.000 1.055 51 Y CA -0.616 56.872 58.100 -1.020 0.000 1.020 51 Y CB 2.235 40.454 38.460 -0.401 0.000 1.301 51 Y HN 0.953 nan 8.280 nan 0.000 0.453 52 G N 3.096 110.810 108.800 -1.809 0.000 2.646 52 G HA2 0.537 4.498 3.960 0.002 0.000 0.291 52 G HA3 0.537 4.498 3.960 0.002 0.000 0.291 52 G C -2.547 171.906 174.900 -0.745 0.000 1.445 52 G CA -0.527 43.933 45.100 -1.067 0.000 0.814 52 G HN 1.102 nan 8.290 nan 0.000 0.495 53 Y N -1.728 118.324 120.300 -0.414 0.000 2.558 53 Y HA 0.836 5.387 4.550 0.002 0.000 0.333 53 Y C -0.650 175.268 175.900 0.031 0.000 1.125 53 Y CA -1.458 56.531 58.100 -0.185 0.000 1.039 53 Y CB 1.295 39.661 38.460 -0.157 0.000 1.331 53 Y HN 1.250 nan 8.280 nan 0.000 0.456 54 A N 2.703 125.701 122.820 0.297 0.000 2.356 54 A HA 0.712 5.033 4.320 0.002 0.000 0.310 54 A C -1.644 176.159 177.584 0.366 0.000 1.075 54 A CA -0.687 51.505 52.037 0.259 0.000 0.746 54 A CB 1.003 20.141 19.000 0.229 0.000 1.221 54 A HN 0.715 nan 8.150 nan 0.000 0.443 55 D N 1.058 121.657 120.400 0.330 0.000 2.256 55 D HA 0.671 5.312 4.640 0.002 0.000 0.246 55 D C -0.347 176.039 176.300 0.142 0.000 1.042 55 D CA 0.197 54.334 54.000 0.229 0.000 0.841 55 D CB 2.114 42.867 40.800 -0.079 0.000 1.223 55 D HN 0.754 nan 8.370 nan 0.000 0.470 56 A N 2.449 125.373 122.820 0.174 0.000 2.475 56 A HA 0.696 5.017 4.320 0.002 0.000 0.301 56 A C -2.754 174.938 177.584 0.181 0.000 1.059 56 A CA -1.589 50.534 52.037 0.143 0.000 0.710 56 A CB 1.492 20.581 19.000 0.147 0.000 1.288 56 A HN 0.234 nan 8.150 nan 0.000 0.408 57 P HA 0.184 nan 4.420 nan 0.000 0.266 57 P C 0.555 177.958 177.300 0.173 0.000 1.193 57 P CA 0.228 63.422 63.100 0.158 0.000 0.770 57 P CB 0.298 32.058 31.700 0.101 0.000 0.836 76 L N 0.279 121.543 121.223 0.069 0.000 3.481 76 L HA 0.636 4.978 4.340 0.002 0.000 0.267 76 L C -2.391 174.540 176.870 0.102 0.000 0.972 76 L CA -0.514 54.385 54.840 0.097 0.000 1.150 76 L CB 1.251 43.378 42.059 0.114 0.000 1.902 76 L HN 0.124 nan 8.230 nan 0.000 0.561 77 F N 7.044 126.967 119.950 -0.045 0.000 2.536 77 F HA 0.834 5.362 4.527 0.002 0.000 0.322 77 F C -0.634 175.116 175.800 -0.083 0.000 1.144 77 F CA -0.431 57.511 58.000 -0.096 0.000 0.924 77 F CB 1.551 40.482 39.000 -0.116 0.000 1.181 77 F HN 0.661 nan 8.300 nan 0.000 0.438 78 M N 3.929 123.161 119.600 -0.613 0.000 2.572 78 M HA 0.644 5.126 4.480 0.002 0.000 0.299 78 M C -1.883 173.900 176.300 -0.862 0.000 1.205 78 M CA -0.622 54.364 55.300 -0.524 0.000 0.876 78 M CB 2.460 34.940 32.600 -0.200 0.000 1.728 78 M HN 0.606 nan 8.290 nan 0.000 0.458 79 E N 2.978 122.658 120.200 -0.866 0.000 2.274 79 E HA 0.665 5.016 4.350 0.002 0.000 0.269 79 E C -1.838 174.455 176.600 -0.512 0.000 0.891 79 E CA -0.800 55.171 56.400 -0.715 0.000 0.784 79 E CB 2.089 31.353 29.700 -0.727 0.000 1.225 79 E HN 0.840 nan 8.360 nan 0.000 0.412 80 I N 0.375 120.791 120.570 -0.256 0.000 2.646 80 I HA 0.579 4.751 4.170 0.002 0.000 0.299 80 I C -0.652 175.394 176.117 -0.117 0.000 1.036 80 I CA -0.760 60.443 61.300 -0.162 0.000 1.074 80 I CB 2.199 40.303 38.000 0.174 0.000 1.258 80 I HN 0.431 nan 8.210 nan 0.000 0.430 81 E N 5.381 125.412 120.200 -0.282 0.000 3.303 81 E HA 0.338 4.689 4.350 0.002 0.000 0.215 81 E C -2.609 173.921 176.600 -0.115 0.000 1.181 81 E CA -1.691 54.622 56.400 -0.145 0.000 0.998 81 E CB 1.294 30.911 29.700 -0.137 0.000 1.312 81 E HN 0.495 nan 8.360 nan 0.000 0.412 82 P HA 0.258 nan 4.420 nan 0.000 0.284 82 P C -0.606 176.606 177.300 -0.146 0.000 1.253 82 P CA -0.505 62.662 63.100 0.112 0.000 0.800 82 P CB 1.389 33.269 31.700 0.300 0.000 0.961 83 R N 2.236 122.523 120.500 -0.355 0.000 2.621 83 R HA 0.553 4.894 4.340 0.002 0.000 0.284 83 R C -0.842 175.282 176.300 -0.294 0.000 0.998 83 R CA -0.619 55.332 56.100 -0.248 0.000 0.895 83 R CB 1.624 31.813 30.300 -0.186 0.000 1.195 83 R HN 0.395 nan 8.270 nan 0.000 0.450 84 F N 0.203 120.475 119.950 0.537 0.000 2.458 84 F HA 0.285 4.813 4.527 0.002 0.000 0.336 84 F C 0.906 177.048 175.800 0.570 0.000 1.114 84 F CA -0.803 57.576 58.000 0.632 0.000 0.987 84 F CB 2.111 41.495 39.000 0.641 0.000 1.130 84 F HN 0.287 nan 8.300 nan 0.000 0.458 85 S N 3.594 119.622 115.700 0.546 0.000 2.465 85 S HA 0.250 4.721 4.470 0.002 0.000 0.280 85 S C 1.309 176.040 174.600 0.218 0.000 1.232 85 S CA -0.440 57.816 58.200 0.094 0.000 1.066 85 S CB -0.101 63.122 63.200 0.038 0.000 0.929 85 S HN 0.620 nan 8.310 nan 0.000 0.494 86 I N 4.096 124.772 120.570 0.176 0.000 2.315 86 I HA -0.133 4.039 4.170 0.002 0.000 0.248 86 I C 1.767 177.967 176.117 0.138 0.000 1.117 86 I CA 1.002 62.421 61.300 0.199 0.000 1.404 86 I CB -0.326 37.806 38.000 0.219 0.000 1.071 86 I HN 0.548 nan 8.210 nan 0.000 0.419 87 D N 1.213 121.682 120.400 0.115 0.000 2.095 87 D HA -0.197 4.445 4.640 0.002 0.000 0.192 87 D C 2.104 178.464 176.300 0.100 0.000 0.990 87 D CA 1.297 55.362 54.000 0.108 0.000 0.836 87 D CB -0.200 40.660 40.800 0.100 0.000 0.979 87 D HN -0.001 nan 8.370 nan 0.000 0.447 88 K N 0.208 120.678 120.400 0.116 0.000 2.059 88 K HA -0.105 4.216 4.320 0.002 0.000 0.212 88 K C 2.133 178.799 176.600 0.110 0.000 1.050 88 K CA 0.881 57.254 56.287 0.144 0.000 0.927 88 K CB -0.610 32.039 32.500 0.248 0.000 0.714 88 K HN 0.198 nan 8.250 nan 0.000 0.447 89 L N -0.438 120.860 121.223 0.126 0.000 2.044 89 L HA -0.122 4.219 4.340 0.002 0.000 0.205 89 L C 2.063 178.949 176.870 0.026 0.000 1.075 89 L CA 1.417 56.289 54.840 0.053 0.000 0.747 89 L CB -0.672 41.443 42.059 0.093 0.000 0.903 89 L HN 0.129 nan 8.230 nan 0.000 0.435 90 T N -0.684 113.900 114.554 0.049 0.000 3.035 90 T HA -0.103 4.248 4.350 0.002 0.000 0.268 90 T C 0.967 175.681 174.700 0.023 0.000 1.109 90 T CA 0.417 62.533 62.100 0.027 0.000 1.119 90 T CB -0.329 68.559 68.868 0.034 0.000 0.900 90 T HN 0.350 nan 8.240 nan 0.000 0.503 91 N N 1.854 120.576 118.700 0.037 0.000 2.725 91 N HA -0.152 4.589 4.740 0.002 0.000 0.251 91 N C -1.380 174.152 175.510 0.036 0.000 1.031 91 N CA 0.839 53.910 53.050 0.035 0.000 0.720 91 N CB -1.145 37.351 38.487 0.016 0.000 0.930 91 N HN 0.332 nan 8.380 nan 0.000 0.543 92 T N 0.873 115.456 114.554 0.049 0.000 3.031 92 T HA 0.062 4.414 4.350 0.002 0.000 0.305 92 T C -0.715 174.029 174.700 0.074 0.000 0.985 92 T CA -0.697 61.431 62.100 0.047 0.000 1.008 92 T CB 1.588 70.473 68.868 0.029 0.000 1.005 92 T HN 0.107 nan 8.240 nan 0.000 0.444 93 D N 3.828 124.276 120.400 0.080 0.000 2.389 93 D HA 0.002 4.643 4.640 0.002 0.000 0.278 93 D C 0.726 177.111 176.300 0.140 0.000 1.398 93 D CA 0.082 54.149 54.000 0.112 0.000 1.090 93 D CB 0.383 41.243 40.800 0.101 0.000 1.108 93 D HN 0.534 nan 8.370 nan 0.000 0.532 94 L N 2.546 123.884 121.223 0.192 0.000 2.627 94 L HA 0.033 4.374 4.340 0.002 0.000 0.232 94 L C 1.395 178.521 176.870 0.427 0.000 1.150 94 L CA -0.253 54.722 54.840 0.226 0.000 0.917 94 L CB -0.269 41.905 42.059 0.192 0.000 1.104 94 L HN 0.195 nan 8.230 nan 0.000 0.445 95 S N 1.115 117.036 115.700 0.368 0.000 2.552 95 S HA 0.151 4.622 4.470 0.002 0.000 0.289 95 S C -0.637 174.258 174.600 0.492 0.000 1.304 95 S CA -0.049 58.390 58.200 0.399 0.000 1.063 95 S CB 0.212 63.556 63.200 0.241 0.000 0.848 95 S HN 0.218 nan 8.310 nan 0.000 0.499 96 F N 4.796 124.976 119.950 0.382 0.000 2.670 96 F HA 0.535 5.063 4.527 0.002 0.000 0.332 96 F C 0.243 176.299 175.800 0.427 0.000 1.179 96 F CA 0.479 58.680 58.000 0.336 0.000 1.076 96 F CB 0.384 39.562 39.000 0.297 0.000 1.322 96 F HN 1.030 nan 8.300 nan 0.000 0.515 97 G N 6.369 114.913 108.800 -0.427 0.000 2.574 97 G HA2 -0.305 3.656 3.960 0.002 0.000 0.286 97 G HA3 -0.305 3.656 3.960 0.002 0.000 0.286 97 G C -1.932 172.864 174.900 -0.173 0.000 1.212 97 G CA 0.056 44.901 45.100 -0.426 0.000 0.979 97 G HN 0.562 nan 8.290 nan 0.000 0.557 98 P HA 0.204 nan 4.420 nan 0.000 0.229 98 P C 0.528 177.564 177.300 -0.440 0.000 1.160 98 P CA 0.542 63.414 63.100 -0.380 0.000 0.777 98 P CB -0.017 31.362 31.700 -0.535 0.000 0.814 99 F N 0.540 120.427 119.950 -0.105 0.000 2.512 99 F HA 0.134 4.663 4.527 0.002 0.000 0.350 99 F C 1.612 177.355 175.800 -0.095 0.000 1.212 99 F CA 0.057 57.972 58.000 -0.143 0.000 1.099 99 F CB -0.133 38.834 39.000 -0.056 0.000 1.238 99 F HN -0.195 nan 8.300 nan 0.000 0.600 100 K N 1.363 121.745 120.400 -0.029 0.000 2.025 100 K HA -0.067 4.254 4.320 0.002 0.000 0.207 100 K C 0.608 177.227 176.600 0.031 0.000 1.049 100 K CA 1.187 57.486 56.287 0.021 0.000 0.933 100 K CB 0.187 32.694 32.500 0.011 0.000 0.714 100 K HN 0.572 nan 8.250 nan 0.000 0.438 101 E N -1.528 118.628 120.200 -0.073 0.000 2.433 101 E HA 0.290 4.641 4.350 0.002 0.000 0.278 101 E C -1.800 174.602 176.600 -0.330 0.000 0.976 101 E CA -0.788 55.558 56.400 -0.090 0.000 0.793 101 E CB 1.367 31.037 29.700 -0.051 0.000 1.311 101 E HN -0.024 nan 8.360 nan 0.000 0.460 102 W N 0.801 122.106 121.300 0.008 0.000 2.819 102 W HA 0.542 5.203 4.660 0.002 0.000 0.337 102 W C -1.191 175.309 176.519 -0.031 0.000 1.077 102 W CA -0.325 57.093 57.345 0.123 0.000 1.226 102 W CB 1.208 30.743 29.460 0.125 0.000 1.419 102 W HN 0.364 nan 8.180 nan 0.000 0.502 103 Y N 1.302 121.861 120.300 0.432 0.000 2.553 103 Y HA 0.389 4.941 4.550 0.002 0.000 0.347 103 Y C -0.701 175.494 175.900 0.491 0.000 1.019 103 Y CA -2.090 56.252 58.100 0.403 0.000 1.032 103 Y CB 1.542 40.163 38.460 0.269 0.000 1.284 103 Y HN 0.369 nan 8.280 nan 0.000 0.466 104 F N 2.719 122.999 119.950 0.549 0.000 2.375 104 F HA 0.737 5.266 4.527 0.002 0.000 0.362 104 F C -0.212 175.921 175.800 0.554 0.000 1.129 104 F CA -0.745 57.554 58.000 0.498 0.000 1.154 104 F CB -0.049 39.261 39.000 0.517 0.000 1.205 104 F HN 0.581 nan 8.300 nan 0.000 0.513 105 A N 5.321 128.403 122.820 0.437 0.000 2.306 105 A HA 0.572 4.893 4.320 0.002 0.000 0.314 105 A C -1.216 176.587 177.584 0.365 0.000 1.164 105 A CA -0.737 51.471 52.037 0.285 0.000 0.822 105 A CB 0.781 19.919 19.000 0.231 0.000 1.130 105 A HN 0.869 nan 8.150 nan 0.000 0.496 106 N N 1.276 120.191 118.700 0.359 0.000 2.371 106 N HA 0.403 5.144 4.740 0.002 0.000 0.291 106 N C -1.448 174.263 175.510 0.334 0.000 1.053 106 N CA -0.548 52.780 53.050 0.464 0.000 0.870 106 N CB 1.607 40.362 38.487 0.446 0.000 1.503 106 N HN 0.569 nan 8.380 nan 0.000 0.485 107 N N 1.944 120.804 118.700 0.266 0.000 2.569 107 N HA 0.188 4.929 4.740 0.002 0.000 0.254 107 N C -1.926 173.775 175.510 0.318 0.000 1.004 107 N CA -0.447 52.651 53.050 0.081 0.000 0.904 107 N CB 0.287 38.557 38.487 -0.362 0.000 1.165 107 N HN 0.477 nan 8.380 nan 0.000 0.513 108 Y N 4.268 124.618 120.300 0.083 0.000 2.331 108 Y HA 0.605 5.157 4.550 0.002 0.000 0.338 108 Y C -1.133 174.736 175.900 -0.050 0.000 0.992 108 Y CA -1.132 56.990 58.100 0.036 0.000 1.121 108 Y CB 0.605 38.977 38.460 -0.148 0.000 1.184 108 Y HN 0.351 nan 8.280 nan 0.000 0.469 109 I N 7.855 128.029 120.570 -0.660 0.000 2.406 109 I HA 0.293 4.465 4.170 0.002 0.000 0.290 109 I C -1.299 174.282 176.117 -0.893 0.000 0.999 109 I CA -0.783 60.096 61.300 -0.702 0.000 1.124 109 I CB 1.335 39.158 38.000 -0.295 0.000 1.289 109 I HN 0.600 nan 8.210 nan 0.000 0.441 110 Y N 5.155 124.832 120.300 -1.038 0.000 2.391 110 Y HA 0.644 5.196 4.550 0.002 0.000 0.341 110 Y C -1.314 174.196 175.900 -0.650 0.000 0.965 110 Y CA -0.650 57.014 58.100 -0.726 0.000 1.067 110 Y CB 1.556 39.686 38.460 -0.549 0.000 1.199 110 Y HN 0.571 nan 8.280 nan 0.000 0.450 111 D N 6.067 125.822 120.400 -1.074 0.000 2.476 111 D HA 0.147 4.789 4.640 0.002 0.000 0.251 111 D C 0.251 176.065 176.300 -0.811 0.000 1.291 111 D CA -0.371 53.246 54.000 -0.637 0.000 0.939 111 D CB 1.637 42.419 40.800 -0.029 0.000 1.221 111 D HN 0.876 nan 8.370 nan 0.000 0.567 112 M N 2.575 121.736 119.600 -0.731 0.000 2.213 112 M HA 0.095 4.577 4.480 0.002 0.000 0.263 112 M C 0.971 177.188 176.300 -0.138 0.000 1.062 112 M CA 1.673 56.738 55.300 -0.392 0.000 1.105 112 M CB -0.259 32.293 32.600 -0.080 0.000 1.385 112 M HN 0.621 nan 8.290 nan 0.000 0.417 113 G N 0.240 109.010 108.800 -0.050 0.000 2.915 113 G HA2 -0.303 3.659 3.960 0.002 0.000 0.337 113 G HA3 -0.303 3.659 3.960 0.002 0.000 0.337 113 G C 0.034 174.950 174.900 0.027 0.000 1.477 113 G CA -0.017 45.106 45.100 0.038 0.000 0.916 113 G HN 0.566 nan 8.290 nan 0.000 0.550 114 R N 0.478 121.000 120.500 0.037 0.000 2.240 114 R HA 0.040 4.381 4.340 0.002 0.000 0.203 114 R C 1.261 177.576 176.300 0.024 0.000 1.011 114 R CA 1.316 57.432 56.100 0.027 0.000 1.007 114 R CB -0.014 30.299 30.300 0.022 0.000 0.911 114 R HN 0.677 nan 8.270 nan 0.000 0.468 115 N N -0.180 118.537 118.700 0.029 0.000 3.061 115 N HA 0.173 4.914 4.740 0.002 0.000 0.346 115 N C 0.114 175.637 175.510 0.022 0.000 1.392 115 N CA -0.791 52.273 53.050 0.025 0.000 0.762 115 N CB 0.899 39.403 38.487 0.028 0.000 1.367 115 N HN -0.208 nan 8.380 nan 0.000 0.607 116 K N 0.065 120.477 120.400 0.019 0.000 2.360 116 K HA 0.042 4.363 4.320 0.002 0.000 0.196 116 K C 0.277 176.885 176.600 0.013 0.000 1.049 116 K CA 0.382 56.678 56.287 0.014 0.000 1.049 116 K CB 0.297 32.806 32.500 0.015 0.000 0.881 116 K HN 0.478 nan 8.250 nan 0.000 0.542 117 D N -0.654 119.761 120.400 0.024 0.000 2.197 117 D HA -0.017 4.625 4.640 0.002 0.000 0.212 117 D C 1.171 177.511 176.300 0.068 0.000 0.963 117 D CA 0.677 54.698 54.000 0.035 0.000 0.864 117 D CB 0.110 40.931 40.800 0.036 0.000 1.009 117 D HN 0.190 nan 8.370 nan 0.000 0.479 118 G N 0.804 109.665 108.800 0.102 0.000 3.452 118 G HA2 0.088 4.049 3.960 0.002 0.000 0.258 118 G HA3 0.088 4.049 3.960 0.002 0.000 0.258 118 G C 0.133 175.184 174.900 0.252 0.000 1.305 118 G CA -0.377 44.866 45.100 0.238 0.000 1.514 118 G HN 0.286 nan 8.290 nan 0.000 0.593 119 R N -1.130 119.360 120.500 -0.015 0.000 2.902 119 R HA 0.744 5.086 4.340 0.002 0.000 0.258 119 R C -1.064 174.863 176.300 -0.622 0.000 1.071 119 R CA -0.985 54.976 56.100 -0.233 0.000 1.024 119 R CB 1.342 31.541 30.300 -0.168 0.000 1.184 119 R HN 0.102 nan 8.270 nan 0.000 0.492 120 Q N 1.009 120.458 119.800 -0.585 0.000 2.315 120 Q HA 0.305 4.647 4.340 0.002 0.000 0.273 120 Q C -1.885 173.957 176.000 -0.264 0.000 1.053 120 Q CA -0.567 54.916 55.803 -0.535 0.000 0.817 120 Q CB 2.556 30.915 28.738 -0.632 0.000 1.326 120 Q HN 0.681 nan 8.270 nan 0.000 0.423 121 S N 2.395 118.060 115.700 -0.058 0.000 2.775 121 S HA 0.534 5.005 4.470 0.002 0.000 0.277 121 S C -1.540 173.234 174.600 0.291 0.000 1.156 121 S CA -0.179 58.123 58.200 0.170 0.000 1.081 121 S CB 1.315 64.702 63.200 0.311 0.000 1.054 121 S HN 0.567 nan 8.310 nan 0.000 0.482 122 T N 4.882 119.537 114.554 0.169 0.000 2.812 122 T HA 0.447 4.798 4.350 0.002 0.000 0.282 122 T C -1.663 173.295 174.700 0.430 0.000 0.990 122 T CA -0.362 61.842 62.100 0.172 0.000 0.960 122 T CB 0.751 69.609 68.868 -0.017 0.000 0.948 122 T HN 0.623 nan 8.240 nan 0.000 0.438 123 W N 4.923 126.322 121.300 0.166 0.000 2.362 123 W HA 0.560 5.221 4.660 0.002 0.000 0.316 123 W C -2.070 174.452 176.519 0.006 0.000 1.024 123 W CA -2.201 55.298 57.345 0.257 0.000 1.270 123 W CB 0.299 29.990 29.460 0.385 0.000 1.273 123 W HN 0.615 nan 8.180 nan 0.000 0.424 124 Y N 7.235 127.823 120.300 0.480 0.000 2.328 124 Y HA 0.451 5.002 4.550 0.002 0.000 0.337 124 Y C 0.817 176.901 175.900 0.306 0.000 1.008 124 Y CA -0.651 57.551 58.100 0.170 0.000 1.129 124 Y CB 1.291 39.618 38.460 -0.222 0.000 1.185 124 Y HN 0.311 nan 8.280 nan 0.000 0.476 125 M N 1.989 121.860 119.600 0.453 0.000 2.518 125 M HA 1.000 5.482 4.480 0.002 0.000 0.300 125 M C -0.481 176.193 176.300 0.624 0.000 1.175 125 M CA -0.548 55.069 55.300 0.528 0.000 0.890 125 M CB 2.651 35.368 32.600 0.195 0.000 1.710 125 M HN 0.717 nan 8.290 nan 0.000 0.453 126 G N 1.370 110.543 108.800 0.623 0.000 2.392 126 G HA2 0.324 4.286 3.960 0.002 0.000 0.260 126 G HA3 0.324 4.286 3.960 0.002 0.000 0.260 126 G C -2.458 172.676 174.900 0.391 0.000 1.226 126 G CA -0.838 44.513 45.100 0.419 0.000 0.913 126 G HN 0.733 nan 8.290 nan 0.000 0.483 127 L N 1.453 122.827 121.223 0.252 0.000 2.307 127 L HA 0.798 5.139 4.340 0.002 0.000 0.284 127 L C 0.403 177.428 176.870 0.258 0.000 1.023 127 L CA 0.199 55.232 54.840 0.321 0.000 0.810 127 L CB 0.717 42.964 42.059 0.313 0.000 1.231 127 L HN 1.105 nan 8.230 nan 0.000 0.423 128 G N 2.140 111.157 108.800 0.360 0.000 2.714 128 G HA2 0.667 4.628 3.960 0.002 0.000 0.292 128 G HA3 0.667 4.628 3.960 0.002 0.000 0.292 128 G C -1.268 173.827 174.900 0.325 0.000 1.308 128 G CA -0.330 44.924 45.100 0.257 0.000 0.964 128 G HN 0.669 nan 8.290 nan 0.000 0.484 129 T N -0.880 113.763 114.554 0.150 0.000 2.786 129 T HA 0.478 4.829 4.350 0.002 0.000 0.316 129 T C -2.211 172.492 174.700 0.005 0.000 1.503 129 T CA -0.624 61.476 62.100 0.001 0.000 1.019 129 T CB 2.058 70.712 68.868 -0.357 0.000 1.415 129 T HN 0.325 nan 8.240 nan 0.000 0.496 130 D N 2.024 122.417 120.400 -0.013 0.000 2.391 130 D HA 0.542 5.184 4.640 0.002 0.000 0.245 130 D C -0.625 175.610 176.300 -0.109 0.000 1.069 130 D CA -0.170 53.822 54.000 -0.013 0.000 0.831 130 D CB 1.562 42.409 40.800 0.077 0.000 1.204 130 D HN 0.362 nan 8.370 nan 0.000 0.503 131 I N 1.653 122.145 120.570 -0.130 0.000 2.392 131 I HA 0.107 4.278 4.170 0.002 0.000 0.295 131 I C 0.353 176.376 176.117 -0.157 0.000 0.985 131 I CA -0.466 60.689 61.300 -0.241 0.000 1.221 131 I CB 1.217 39.057 38.000 -0.266 0.000 1.366 131 I HN 0.088 nan 8.210 nan 0.000 0.467 132 D N 3.564 123.855 120.400 -0.183 0.000 2.443 132 D HA 0.166 4.808 4.640 0.002 0.000 0.221 132 D C 0.909 177.136 176.300 -0.122 0.000 1.097 132 D CA -0.199 53.733 54.000 -0.113 0.000 0.865 132 D CB 0.914 41.661 40.800 -0.088 0.000 1.034 132 D HN 0.662 nan 8.370 nan 0.000 0.511 133 T N 0.200 114.697 114.554 -0.095 0.000 3.148 133 T HA 0.217 4.568 4.350 0.002 0.000 0.253 133 T C 1.594 176.250 174.700 -0.073 0.000 1.134 133 T CA 0.252 62.297 62.100 -0.091 0.000 1.051 133 T CB 0.048 68.866 68.868 -0.083 0.000 0.959 133 T HN 0.496 nan 8.240 nan 0.000 0.525 134 G N 1.078 109.841 108.800 -0.061 0.000 2.175 134 G HA2 -0.244 3.717 3.960 0.002 0.000 0.265 134 G HA3 -0.244 3.717 3.960 0.002 0.000 0.265 134 G C -0.045 174.826 174.900 -0.048 0.000 0.979 134 G CA 0.581 45.652 45.100 -0.049 0.000 0.663 134 G HN 0.613 nan 8.290 nan 0.000 0.533 135 L N -0.353 120.837 121.223 -0.055 0.000 2.331 135 L HA 0.541 4.882 4.340 0.002 0.000 0.268 135 L C -1.861 174.976 176.870 -0.056 0.000 1.015 135 L CA -2.438 52.366 54.840 -0.060 0.000 0.807 135 L CB 1.607 43.622 42.059 -0.074 0.000 1.293 135 L HN -0.184 nan 8.230 nan 0.000 0.451 136 P HA 0.182 nan 4.420 nan 0.000 0.220 136 P C -0.894 176.350 177.300 -0.093 0.000 1.806 136 P CA 0.065 63.124 63.100 -0.068 0.000 0.976 136 P CB -0.145 31.509 31.700 -0.075 0.000 1.952 137 M N -2.757 116.804 119.600 -0.066 0.000 2.924 137 M HA 0.686 5.167 4.480 0.002 0.000 0.271 137 M C -1.408 174.903 176.300 0.017 0.000 1.280 137 M CA -0.726 54.535 55.300 -0.065 0.000 0.813 137 M CB 1.774 34.334 32.600 -0.067 0.000 1.658 137 M HN -0.406 nan 8.290 nan 0.000 0.467 138 S N 1.587 117.338 115.700 0.085 0.000 2.526 138 S HA 0.833 5.305 4.470 0.002 0.000 0.293 138 S C -1.577 173.099 174.600 0.127 0.000 1.092 138 S CA -0.796 57.475 58.200 0.118 0.000 0.980 138 S CB 1.906 65.221 63.200 0.193 0.000 1.048 138 S HN 0.629 nan 8.310 nan 0.000 0.483 139 L N 2.455 123.726 121.223 0.079 0.000 2.438 139 L HA 0.686 5.028 4.340 0.002 0.000 0.270 139 L C -1.248 175.648 176.870 0.044 0.000 0.972 139 L CA -0.130 54.768 54.840 0.096 0.000 0.831 139 L CB 1.795 43.889 42.059 0.058 0.000 1.273 139 L HN 0.714 nan 8.230 nan 0.000 0.405 140 S N 5.458 121.186 115.700 0.048 0.000 2.548 140 S HA 0.782 5.253 4.470 0.002 0.000 0.286 140 S C -0.705 173.905 174.600 0.017 0.000 1.098 140 S CA -0.564 57.637 58.200 0.001 0.000 0.930 140 S CB 2.406 65.570 63.200 -0.059 0.000 1.070 140 S HN 0.646 nan 8.310 nan 0.000 0.480 141 M N 2.925 122.551 119.600 0.042 0.000 2.393 141 M HA 0.505 4.987 4.480 0.002 0.000 0.299 141 M C -1.136 175.211 176.300 0.077 0.000 1.103 141 M CA -0.496 54.850 55.300 0.078 0.000 0.910 141 M CB 2.002 34.799 32.600 0.328 0.000 1.659 141 M HN 0.565 nan 8.290 nan 0.000 0.445 142 N N 1.585 120.272 118.700 -0.021 0.000 2.277 142 N HA 0.727 5.468 4.740 0.002 0.000 0.286 142 N C -1.706 173.779 175.510 -0.043 0.000 1.140 142 N CA -0.646 52.340 53.050 -0.108 0.000 0.799 142 N CB 3.086 41.388 38.487 -0.308 0.000 1.596 142 N HN 0.445 nan 8.380 nan 0.000 0.473 143 V N -0.980 118.863 119.914 -0.119 0.000 2.709 143 V HA 0.714 4.835 4.120 0.002 0.000 0.308 143 V C -1.544 174.535 176.094 -0.026 0.000 1.062 143 V CA -0.681 61.730 62.300 0.184 0.000 0.901 143 V CB 0.895 32.940 31.823 0.370 0.000 1.003 143 V HN 0.618 nan 8.190 nan 0.000 0.425 144 Y N 1.856 122.421 120.300 0.443 0.000 2.609 144 Y HA 0.934 5.486 4.550 0.002 0.000 0.342 144 Y C 0.301 176.475 175.900 0.456 0.000 1.058 144 Y CA -0.674 57.686 58.100 0.433 0.000 1.055 144 Y CB 2.141 40.882 38.460 0.467 0.000 1.292 144 Y HN 1.022 nan 8.280 nan 0.000 0.476 145 A N 1.519 124.681 122.820 0.570 0.000 2.354 145 A HA 0.917 5.239 4.320 0.002 0.000 0.321 145 A C -1.062 176.704 177.584 0.302 0.000 1.125 145 A CA -0.866 51.394 52.037 0.371 0.000 0.799 145 A CB 1.560 20.756 19.000 0.326 0.000 1.293 145 A HN 0.789 nan 8.150 nan 0.000 0.452 146 K N 0.035 120.488 120.400 0.088 0.000 2.502 146 K HA 0.601 4.922 4.320 0.002 0.000 0.257 146 K C -1.978 174.407 176.600 -0.359 0.000 0.938 146 K CA -0.613 55.564 56.287 -0.184 0.000 0.819 146 K CB 1.553 33.623 32.500 -0.716 0.000 1.333 146 K HN 0.591 nan 8.250 nan 0.000 0.434 147 Y N 1.572 121.363 120.300 -0.848 0.000 2.341 147 Y HA 0.345 4.897 4.550 0.002 0.000 0.337 147 Y C -0.956 174.453 175.900 -0.818 0.000 1.014 147 Y CA -0.370 56.980 58.100 -1.250 0.000 1.111 147 Y CB 2.130 39.493 38.460 -1.829 0.000 1.194 147 Y HN 0.795 nan 8.280 nan 0.000 0.462 148 Q N 5.828 124.775 119.800 -1.422 0.000 2.307 148 Q HA 0.275 4.616 4.340 0.002 0.000 0.262 148 Q C -0.879 174.515 176.000 -1.011 0.000 0.961 148 Q CA -0.381 54.893 55.803 -0.882 0.000 0.882 148 Q CB 0.634 29.018 28.738 -0.589 0.000 1.264 148 Q HN 0.847 nan 8.270 nan 0.000 0.446 149 W N 1.814 122.906 121.300 -0.346 0.000 3.994 149 W HA 0.246 4.908 4.660 0.002 0.000 0.618 149 W C -0.040 176.378 176.519 -0.168 0.000 3.057 149 W CA -0.042 57.199 57.345 -0.173 0.000 1.142 149 W CB -0.385 29.085 29.460 0.017 0.000 2.489 149 W HN 0.495 nan 8.180 nan 0.000 0.477 150 Q N 1.121 121.027 119.800 0.177 0.000 2.340 150 Q HA 0.104 4.446 4.340 0.002 0.000 0.249 150 Q C -0.108 175.804 176.000 -0.147 0.000 0.957 150 Q CA 0.599 56.395 55.803 -0.013 0.000 0.882 150 Q CB 0.458 29.170 28.738 -0.043 0.000 1.235 150 Q HN 0.227 nan 8.270 nan 0.000 0.439 151 N N 1.509 120.090 118.700 -0.199 0.000 2.700 151 N HA 0.064 4.805 4.740 0.002 0.000 0.242 151 N C -1.222 174.198 175.510 -0.150 0.000 1.541 151 N CA -0.154 52.735 53.050 -0.269 0.000 0.764 151 N CB 0.203 38.619 38.487 -0.118 0.000 1.319 151 N HN 0.713 nan 8.380 nan 0.000 0.518 152 Y N 0.020 120.337 120.300 0.028 0.000 3.305 152 Y HA -0.306 4.245 4.550 0.002 0.000 0.214 152 Y C 1.468 177.386 175.900 0.031 0.000 1.185 152 Y CA 1.073 59.197 58.100 0.040 0.000 1.326 152 Y CB -1.903 36.608 38.460 0.085 0.000 1.367 152 Y HN 0.623 nan 8.280 nan 0.000 0.588 153 G N -1.613 107.230 108.800 0.072 0.000 2.153 153 G HA2 -0.075 3.887 3.960 0.002 0.000 0.252 153 G HA3 -0.075 3.887 3.960 0.002 0.000 0.252 153 G C 0.443 175.366 174.900 0.039 0.000 0.994 153 G CA 0.075 45.205 45.100 0.050 0.000 0.698 153 G HN 1.451 nan 8.290 nan 0.000 0.521 154 A N -0.308 122.533 122.820 0.035 0.000 2.327 154 A HA 0.819 5.140 4.320 0.002 0.000 0.255 154 A C 1.807 179.370 177.584 -0.034 0.000 1.099 154 A CA 0.831 52.867 52.037 -0.003 0.000 0.801 154 A CB 0.302 19.293 19.000 -0.015 0.000 1.062 154 A HN 1.734 nan 8.150 nan 0.000 0.496 155 A N 0.487 123.277 122.820 -0.049 0.000 2.216 155 A HA -0.071 4.251 4.320 0.002 0.000 0.214 155 A C 1.248 178.791 177.584 -0.068 0.000 1.160 155 A CA 1.381 53.388 52.037 -0.050 0.000 0.725 155 A CB -0.621 18.351 19.000 -0.047 0.000 0.784 155 A HN 0.902 nan 8.150 nan 0.000 0.472 156 N N 0.132 118.778 118.700 -0.090 0.000 2.273 156 N HA 0.048 4.789 4.740 0.002 0.000 0.231 156 N C -0.511 174.891 175.510 -0.181 0.000 1.134 156 N CA -0.173 52.800 53.050 -0.127 0.000 0.856 156 N CB -0.070 38.338 38.487 -0.132 0.000 1.068 156 N HN 0.494 nan 8.380 nan 0.000 0.510 157 E N 0.876 120.989 120.200 -0.145 0.000 2.390 157 E HA 0.104 4.456 4.350 0.002 0.000 0.261 157 E C -0.436 176.028 176.600 -0.226 0.000 1.076 157 E CA -0.400 55.897 56.400 -0.173 0.000 0.905 157 E CB 0.215 29.863 29.700 -0.086 0.000 0.984 157 E HN 0.239 nan 8.360 nan 0.000 0.427 158 N N 2.432 120.926 118.700 -0.343 0.000 2.614 158 N HA -0.257 4.484 4.740 0.002 0.000 0.276 158 N C -1.412 173.873 175.510 -0.374 0.000 1.119 158 N CA 1.296 54.117 53.050 -0.382 0.000 0.742 158 N CB -0.926 37.535 38.487 -0.043 0.000 0.900 158 N HN 0.555 nan 8.380 nan 0.000 0.549 159 E N -1.509 118.198 120.200 -0.822 0.000 2.411 159 E HA 0.265 4.617 4.350 0.002 0.000 0.279 159 E C -1.536 174.714 176.600 -0.584 0.000 1.132 159 E CA -1.058 55.123 56.400 -0.365 0.000 0.876 159 E CB 0.386 29.985 29.700 -0.168 0.000 1.335 159 E HN 0.149 nan 8.360 nan 0.000 0.436 160 W N 1.281 122.515 121.300 -0.111 0.000 2.311 160 W HA 0.477 5.138 4.660 0.002 0.000 0.310 160 W C -0.423 175.948 176.519 -0.246 0.000 1.274 160 W CA 0.834 58.099 57.345 -0.134 0.000 1.215 160 W CB 1.194 30.619 29.460 -0.058 0.000 1.227 160 W HN 0.524 nan 8.180 nan 0.000 0.523 161 D N 2.163 122.466 120.400 -0.160 0.000 2.970 161 D HA 0.484 5.126 4.640 0.002 0.000 0.230 161 D C 0.128 176.246 176.300 -0.302 0.000 1.276 161 D CA 0.424 54.297 54.000 -0.211 0.000 0.910 161 D CB 1.050 41.719 40.800 -0.218 0.000 1.590 161 D HN 0.664 nan 8.370 nan 0.000 0.551 162 G N 1.257 109.829 108.800 -0.380 0.000 2.880 162 G HA2 -0.082 3.879 3.960 0.002 0.000 0.617 162 G HA3 -0.082 3.879 3.960 0.002 0.000 0.617 162 G C -1.249 173.192 174.900 -0.765 0.000 1.493 162 G CA -0.225 44.598 45.100 -0.462 0.000 0.916 162 G HN 0.435 nan 8.290 nan 0.000 0.553 163 Y N -0.830 119.209 120.300 -0.436 0.000 2.605 163 Y HA 0.849 5.400 4.550 0.002 0.000 0.343 163 Y C 0.609 176.297 175.900 -0.355 0.000 1.036 163 Y CA -0.747 57.071 58.100 -0.470 0.000 1.065 163 Y CB 2.241 40.106 38.460 -0.990 0.000 1.288 163 Y HN 0.874 nan 8.280 nan 0.000 0.481 164 R N 1.517 122.205 120.500 0.314 0.000 2.564 164 R HA 0.562 4.903 4.340 0.002 0.000 0.284 164 R C -2.425 174.389 176.300 0.856 0.000 1.031 164 R CA -0.557 55.864 56.100 0.536 0.000 0.904 164 R CB 1.336 31.694 30.300 0.096 0.000 1.199 164 R HN 0.633 nan 8.270 nan 0.000 0.443 165 F N 4.202 124.634 119.950 0.803 0.000 2.444 165 F HA 0.477 5.005 4.527 0.002 0.000 0.342 165 F C -1.051 175.077 175.800 0.545 0.000 1.121 165 F CA -0.709 57.656 58.000 0.608 0.000 0.997 165 F CB 1.322 40.605 39.000 0.472 0.000 1.130 165 F HN 0.469 nan 8.300 nan 0.000 0.454 166 K N 8.538 128.774 120.400 -0.273 0.000 2.323 166 K HA 0.527 4.848 4.320 0.002 0.000 0.259 166 K C -1.844 174.447 176.600 -0.514 0.000 0.947 166 K CA -0.680 55.475 56.287 -0.220 0.000 0.819 166 K CB 1.530 34.080 32.500 0.083 0.000 1.109 166 K HN 0.890 nan 8.250 nan 0.000 0.429 167 I N 4.878 125.249 120.570 -0.332 0.000 2.436 167 I HA 0.375 4.546 4.170 0.002 0.000 0.289 167 I C -1.521 174.565 176.117 -0.053 0.000 1.010 167 I CA -0.597 60.603 61.300 -0.166 0.000 1.098 167 I CB 1.100 39.123 38.000 0.037 0.000 1.266 167 I HN 0.670 nan 8.210 nan 0.000 0.434 168 K N 6.440 126.808 120.400 -0.054 0.000 2.468 168 K HA 0.549 4.870 4.320 0.002 0.000 0.252 168 K C -2.025 174.542 176.600 -0.055 0.000 0.932 168 K CA -0.745 55.449 56.287 -0.154 0.000 0.794 168 K CB 1.899 34.312 32.500 -0.146 0.000 1.241 168 K HN 0.507 nan 8.250 nan 0.000 0.428 169 Y N -0.008 120.317 120.300 0.042 0.000 2.512 169 Y HA 0.705 5.257 4.550 0.002 0.000 0.348 169 Y C -1.506 174.445 175.900 0.086 0.000 0.990 169 Y CA -1.765 56.370 58.100 0.058 0.000 1.033 169 Y CB 1.342 39.846 38.460 0.073 0.000 1.259 169 Y HN 0.592 nan 8.280 nan 0.000 0.461 170 F N 2.773 122.793 119.950 0.116 0.000 2.482 170 F HA 0.795 5.324 4.527 0.002 0.000 0.331 170 F C -1.727 174.121 175.800 0.081 0.000 1.115 170 F CA -1.695 56.316 58.000 0.017 0.000 0.955 170 F CB 1.683 40.624 39.000 -0.099 0.000 1.136 170 F HN 0.406 nan 8.300 nan 0.000 0.452 171 V N 7.407 126.930 119.914 -0.651 0.000 2.462 171 V HA 0.329 4.450 4.120 0.002 0.000 0.288 171 V C -2.446 173.256 176.094 -0.654 0.000 1.020 171 V CA -1.776 60.200 62.300 -0.541 0.000 0.857 171 V CB 1.471 33.241 31.823 -0.088 0.000 1.013 171 V HN 0.630 nan 8.190 nan 0.000 0.431 172 P HA 0.298 nan 4.420 nan 0.000 0.267 172 P C 0.434 177.598 177.300 -0.226 0.000 1.209 172 P CA 0.428 63.278 63.100 -0.416 0.000 0.763 172 P CB 1.029 32.565 31.700 -0.273 0.000 0.816 173 I N 1.262 121.739 120.570 -0.155 0.000 3.313 173 I HA 0.111 4.282 4.170 0.002 0.000 0.233 173 I C 1.159 177.211 176.117 -0.109 0.000 1.050 173 I CA 0.936 62.162 61.300 -0.123 0.000 1.499 173 I CB -0.147 37.792 38.000 -0.103 0.000 1.373 173 I HN 0.397 nan 8.210 nan 0.000 0.458 174 T N -3.219 111.272 114.554 -0.105 0.000 2.637 174 T HA 0.326 4.677 4.350 0.002 0.000 0.303 174 T C -1.650 172.991 174.700 -0.099 0.000 1.288 174 T CA -0.874 61.168 62.100 -0.096 0.000 1.040 174 T CB 1.629 70.436 68.868 -0.103 0.000 1.644 174 T HN -0.149 nan 8.240 nan 0.000 0.480 175 D N 1.430 121.777 120.400 -0.088 0.000 2.193 175 D HA 0.595 5.237 4.640 0.002 0.000 0.244 175 D C -0.858 175.376 176.300 -0.111 0.000 1.064 175 D CA -0.392 53.559 54.000 -0.083 0.000 0.845 175 D CB 1.589 42.364 40.800 -0.041 0.000 1.148 175 D HN 0.602 nan 8.370 nan 0.000 0.464 176 L N 3.332 124.467 121.223 -0.146 0.000 2.464 176 L HA 0.256 4.597 4.340 0.002 0.000 0.266 176 L C -0.982 175.855 176.870 -0.056 0.000 0.965 176 L CA -0.431 54.258 54.840 -0.253 0.000 0.833 176 L CB 1.300 43.067 42.059 -0.486 0.000 1.296 176 L HN 0.599 nan 8.230 nan 0.000 0.405 177 W N 5.366 126.690 121.300 0.039 0.000 5.538 177 W HA -0.180 4.482 4.660 0.002 0.000 0.377 177 W C 1.252 177.899 176.519 0.213 0.000 1.406 177 W CA 1.354 58.762 57.345 0.105 0.000 0.940 177 W CB -2.220 27.315 29.460 0.126 0.000 2.536 177 W HN 1.120 nan 8.180 nan 0.000 1.504 178 G N -1.868 107.128 108.800 0.327 0.000 2.205 178 G HA2 -0.056 3.905 3.960 0.002 0.000 0.261 178 G HA3 -0.056 3.905 3.960 0.002 0.000 0.261 178 G C 0.668 175.707 174.900 0.232 0.000 0.980 178 G CA 0.521 45.818 45.100 0.329 0.000 0.632 178 G HN 1.213 nan 8.290 nan 0.000 0.533 179 G N -1.174 107.565 108.800 -0.103 0.000 2.820 179 G HA2 0.629 4.590 3.960 0.002 0.000 0.291 179 G HA3 0.629 4.590 3.960 0.002 0.000 0.291 179 G C -0.553 174.179 174.900 -0.280 0.000 1.323 179 G CA -0.511 44.221 45.100 -0.614 0.000 1.055 179 G HN 0.347 nan 8.290 nan 0.000 0.520 180 Q N -0.177 119.470 119.800 -0.256 0.000 2.372 180 Q HA 0.362 4.703 4.340 0.002 0.000 0.259 180 Q C -0.978 174.951 176.000 -0.118 0.000 0.993 180 Q CA -0.607 55.112 55.803 -0.139 0.000 0.854 180 Q CB 2.163 30.849 28.738 -0.087 0.000 1.231 180 Q HN 0.365 nan 8.270 nan 0.000 0.462 181 L N 2.856 124.009 121.223 -0.117 0.000 2.349 181 L HA 0.441 4.782 4.340 0.002 0.000 0.275 181 L C -0.481 176.355 176.870 -0.056 0.000 1.115 181 L CA 0.560 55.344 54.840 -0.094 0.000 0.820 181 L CB 1.063 43.035 42.059 -0.144 0.000 1.135 181 L HN 0.686 nan 8.230 nan 0.000 0.445 182 S N 3.595 119.291 115.700 -0.007 0.000 2.638 182 S HA 0.576 5.047 4.470 0.002 0.000 0.274 182 S C -1.270 173.377 174.600 0.079 0.000 1.157 182 S CA -0.753 57.451 58.200 0.006 0.000 0.826 182 S CB 1.162 64.411 63.200 0.081 0.000 1.139 182 S HN 0.607 nan 8.310 nan 0.000 0.474 183 Y N 0.771 121.023 120.300 -0.080 0.000 2.409 183 Y HA 0.798 5.350 4.550 0.002 0.000 0.343 183 Y C -1.340 174.593 175.900 0.056 0.000 0.973 183 Y CA -1.042 57.053 58.100 -0.010 0.000 1.064 183 Y CB 1.157 39.606 38.460 -0.018 0.000 1.207 183 Y HN 0.804 nan 8.280 nan 0.000 0.452 184 I N 5.200 125.324 120.570 -0.742 0.000 2.582 184 I HA 0.675 4.846 4.170 0.002 0.000 0.292 184 I C -0.309 175.247 176.117 -0.934 0.000 1.066 184 I CA -0.965 60.006 61.300 -0.548 0.000 1.053 184 I CB 2.406 40.260 38.000 -0.242 0.000 1.241 184 I HN 0.843 nan 8.210 nan 0.000 0.421 185 G N 5.452 113.754 108.800 -0.830 0.000 2.682 185 G HA2 0.795 4.756 3.960 0.002 0.000 0.300 185 G HA3 0.795 4.756 3.960 0.002 0.000 0.300 185 G C -1.501 172.760 174.900 -1.065 0.000 1.391 185 G CA -0.432 44.047 45.100 -1.034 0.000 0.990 185 G HN 0.511 nan 8.290 nan 0.000 0.501 186 F N -0.834 118.673 119.950 -0.738 0.000 2.641 186 F HA 0.856 5.384 4.527 0.002 0.000 0.308 186 F C -0.702 174.859 175.800 -0.397 0.000 1.105 186 F CA -1.308 56.368 58.000 -0.539 0.000 0.964 186 F CB 1.626 40.374 39.000 -0.420 0.000 1.294 186 F HN 0.452 nan 8.300 nan 0.000 0.442 187 T N 1.533 116.063 114.554 -0.041 0.000 2.912 187 T HA 0.423 4.774 4.350 0.002 0.000 0.299 187 T C -1.318 173.307 174.700 -0.125 0.000 1.052 187 T CA -0.944 61.050 62.100 -0.177 0.000 0.996 187 T CB 1.701 70.396 68.868 -0.288 0.000 1.070 187 T HN 0.724 nan 8.240 nan 0.000 0.465 188 N N 1.380 119.966 118.700 -0.189 0.000 2.518 188 N HA 0.442 5.184 4.740 0.002 0.000 0.254 188 N C -1.402 174.063 175.510 -0.076 0.000 0.979 188 N CA -0.469 52.555 53.050 -0.043 0.000 0.930 188 N CB 0.842 39.345 38.487 0.026 0.000 1.152 188 N HN 0.386 nan 8.380 nan 0.000 0.505 189 F N 1.454 121.584 119.950 0.301 0.000 2.391 189 F HA 0.302 4.830 4.527 0.002 0.000 0.359 189 F C 0.249 176.399 175.800 0.584 0.000 1.122 189 F CA -0.607 57.644 58.000 0.417 0.000 1.120 189 F CB 0.788 40.062 39.000 0.456 0.000 1.142 189 F HN 0.238 nan 8.300 nan 0.000 0.483 190 D N 3.401 124.184 120.400 0.637 0.000 2.256 190 D HA 0.462 5.103 4.640 0.002 0.000 0.246 190 D C -0.798 175.899 176.300 0.661 0.000 1.042 190 D CA -0.100 54.242 54.000 0.570 0.000 0.841 190 D CB 1.776 42.800 40.800 0.373 0.000 1.223 190 D HN 0.603 nan 8.370 nan 0.000 0.470 191 W N -0.338 121.176 121.300 0.356 0.000 3.005 191 W HA 0.487 5.148 4.660 0.002 0.000 0.343 191 W C 0.478 177.203 176.519 0.343 0.000 1.243 191 W CA -0.696 56.833 57.345 0.307 0.000 1.186 191 W CB 0.455 30.083 29.460 0.280 0.000 1.453 191 W HN 0.583 nan 8.180 nan 0.000 0.575 192 G N 0.554 109.459 108.800 0.175 0.000 2.179 192 G HA2 -0.220 3.741 3.960 0.002 0.000 0.260 192 G HA3 -0.220 3.741 3.960 0.002 0.000 0.260 192 G C 0.323 175.241 174.900 0.029 0.000 0.977 192 G CA 0.397 45.570 45.100 0.122 0.000 0.641 192 G HN 1.168 nan 8.290 nan 0.000 0.533 193 S N 0.228 115.935 115.700 0.013 0.000 2.600 193 S HA 0.430 4.902 4.470 0.002 0.000 0.265 193 S C 1.420 176.024 174.600 0.006 0.000 1.325 193 S CA 0.691 58.875 58.200 -0.027 0.000 1.002 193 S CB 0.792 63.985 63.200 -0.012 0.000 0.921 193 S HN 0.561 nan 8.310 nan 0.000 0.554 194 D N 1.848 122.236 120.400 -0.021 0.000 2.369 194 D HA 0.097 4.739 4.640 0.002 0.000 0.211 194 D C 0.940 177.229 176.300 -0.017 0.000 1.077 194 D CA -0.097 53.900 54.000 -0.006 0.000 0.842 194 D CB -0.297 40.495 40.800 -0.012 0.000 0.947 194 D HN 0.393 nan 8.370 nan 0.000 0.509 195 L N 0.030 121.231 121.223 -0.036 0.000 2.444 195 L HA 0.215 4.556 4.340 0.002 0.000 0.251 195 L C 2.123 178.969 176.870 -0.039 0.000 1.247 195 L CA 1.135 55.940 54.840 -0.057 0.000 0.825 195 L CB -0.064 41.939 42.059 -0.092 0.000 1.129 195 L HN 0.345 nan 8.230 nan 0.000 0.527 196 G N -0.487 108.276 108.800 -0.062 0.000 3.548 196 G HA2 -0.370 3.591 3.960 0.002 0.000 0.224 196 G HA3 -0.370 3.591 3.960 0.002 0.000 0.224 196 G C 0.844 175.736 174.900 -0.013 0.000 1.351 196 G CA 0.500 45.579 45.100 -0.035 0.000 0.905 196 G HN 0.660 nan 8.290 nan 0.000 0.561 197 D N 1.372 121.771 120.400 -0.001 0.000 2.078 197 D HA 0.020 4.662 4.640 0.002 0.000 0.193 197 D C 1.748 178.047 176.300 -0.003 0.000 0.990 197 D CA 1.540 55.544 54.000 0.007 0.000 0.827 197 D CB -0.466 40.344 40.800 0.016 0.000 0.975 197 D HN 0.472 nan 8.370 nan 0.000 0.451 198 D N 0.074 120.467 120.400 -0.013 0.000 2.352 198 D HA 0.068 4.709 4.640 0.002 0.000 0.232 198 D C 0.181 176.466 176.300 -0.025 0.000 1.055 198 D CA 0.262 54.252 54.000 -0.017 0.000 0.891 198 D CB 0.171 40.957 40.800 -0.022 0.000 0.897 198 D HN -0.044 nan 8.370 nan 0.000 0.529 199 S N -0.839 114.842 115.700 -0.032 0.000 2.747 199 S HA 0.689 5.161 4.470 0.002 0.000 0.300 199 S C 0.843 175.433 174.600 -0.017 0.000 1.121 199 S CA -0.761 57.416 58.200 -0.038 0.000 0.995 199 S CB 1.926 65.079 63.200 -0.079 0.000 1.113 199 S HN 0.185 nan 8.310 nan 0.000 0.547 200 G N 0.734 109.531 108.800 -0.005 0.000 2.546 200 G HA2 0.352 4.313 3.960 0.002 0.000 0.239 200 G HA3 0.352 4.313 3.960 0.002 0.000 0.239 200 G C -0.464 174.442 174.900 0.011 0.000 1.476 200 G CA -0.433 44.672 45.100 0.008 0.000 1.064 200 G HN 0.592 nan 8.290 nan 0.000 0.561 201 N N -0.847 117.863 118.700 0.017 0.000 2.471 201 N HA 0.609 5.350 4.740 0.002 0.000 0.288 201 N C -0.041 175.481 175.510 0.020 0.000 1.220 201 N CA -0.273 52.786 53.050 0.015 0.000 0.893 201 N CB 1.890 40.384 38.487 0.012 0.000 1.256 201 N HN 0.637 nan 8.380 nan 0.000 0.534 202 A N 0.005 122.831 122.820 0.011 0.000 2.248 202 A HA 0.491 4.813 4.320 0.002 0.000 0.316 202 A C 1.454 179.028 177.584 -0.016 0.000 1.101 202 A CA -0.560 51.474 52.037 -0.004 0.000 0.875 202 A CB 0.064 19.049 19.000 -0.025 0.000 1.207 202 A HN 0.679 nan 8.150 nan 0.000 0.504 203 I N -0.049 120.500 120.570 -0.035 0.000 2.335 203 I HA -0.255 3.916 4.170 0.002 0.000 0.251 203 I C 2.002 178.101 176.117 -0.031 0.000 1.129 203 I CA 1.613 62.894 61.300 -0.031 0.000 1.402 203 I CB -0.412 37.557 38.000 -0.051 0.000 1.069 203 I HN 0.750 nan 8.210 nan 0.000 0.424 204 N N 0.693 119.367 118.700 -0.044 0.000 2.334 204 N HA -0.156 4.586 4.740 0.002 0.000 0.187 204 N C 1.478 176.978 175.510 -0.017 0.000 1.016 204 N CA 1.702 54.731 53.050 -0.036 0.000 0.879 204 N CB -0.033 38.425 38.487 -0.048 0.000 0.965 204 N HN 0.548 nan 8.380 nan 0.000 0.438 205 G N -0.384 108.410 108.800 -0.010 0.000 2.345 205 G HA2 -0.281 3.681 3.960 0.002 0.000 0.218 205 G HA3 -0.281 3.681 3.960 0.002 0.000 0.218 205 G C 0.443 175.345 174.900 0.004 0.000 1.058 205 G CA 0.230 45.330 45.100 -0.001 0.000 0.632 205 G HN 0.511 nan 8.290 nan 0.000 0.508 206 I N -0.304 120.267 120.570 0.002 0.000 3.079 206 I HA 0.618 4.789 4.170 0.002 0.000 0.295 206 I C 0.534 176.658 176.117 0.011 0.000 1.094 206 I CA -0.802 60.504 61.300 0.009 0.000 1.295 206 I CB 0.508 38.514 38.000 0.009 0.000 1.443 206 I HN -0.005 nan 8.210 nan 0.000 0.607 207 K N 1.536 121.945 120.400 0.015 0.000 2.295 207 K HA 0.103 4.424 4.320 0.002 0.000 0.270 207 K C 1.248 177.858 176.600 0.017 0.000 1.011 207 K CA 0.493 56.787 56.287 0.013 0.000 0.953 207 K CB 1.180 33.686 32.500 0.011 0.000 0.956 207 K HN 0.853 nan 8.250 nan 0.000 0.477 208 T N 0.383 114.946 114.554 0.016 0.000 2.770 208 T HA -0.033 4.319 4.350 0.002 0.000 0.263 208 T C 0.967 175.658 174.700 -0.015 0.000 1.039 208 T CA 0.650 62.777 62.100 0.045 0.000 1.142 208 T CB 0.207 69.116 68.868 0.068 0.000 0.868 208 T HN 0.336 nan 8.240 nan 0.000 0.435 209 R N 0.735 121.168 120.500 -0.112 0.000 2.719 209 R HA 0.718 5.059 4.340 0.002 0.000 0.233 209 R C -0.541 175.706 176.300 -0.088 0.000 1.257 209 R CA -0.451 55.526 56.100 -0.204 0.000 1.109 209 R CB 0.559 30.673 30.300 -0.310 0.000 1.447 209 R HN 0.225 nan 8.270 nan 0.000 0.537 210 T N 0.194 114.698 114.554 -0.084 0.000 2.893 210 T HA 0.257 4.609 4.350 0.002 0.000 0.293 210 T C 0.783 175.504 174.700 0.036 0.000 1.027 210 T CA -0.598 61.505 62.100 0.006 0.000 0.988 210 T CB 1.576 70.470 68.868 0.043 0.000 1.043 210 T HN 0.452 nan 8.240 nan 0.000 0.461 211 N N 1.405 120.153 118.700 0.079 0.000 2.459 211 N HA -0.008 4.733 4.740 0.002 0.000 0.181 211 N C 0.348 175.959 175.510 0.168 0.000 1.046 211 N CA 0.483 53.596 53.050 0.104 0.000 0.904 211 N CB 0.179 38.740 38.487 0.123 0.000 0.964 211 N HN 0.617 nan 8.380 nan 0.000 0.444 212 N N -1.790 117.035 118.700 0.208 0.000 2.761 212 N HA 0.564 5.305 4.740 0.002 0.000 0.283 212 N C -1.382 174.300 175.510 0.286 0.000 1.377 212 N CA -0.810 52.419 53.050 0.299 0.000 0.791 212 N CB 1.971 40.683 38.487 0.375 0.000 1.540 212 N HN -0.211 nan 8.380 nan 0.000 0.539 213 S N -1.310 114.598 115.700 0.346 0.000 2.586 213 S HA 0.580 5.051 4.470 0.002 0.000 0.277 213 S C -2.199 172.586 174.600 0.308 0.000 1.131 213 S CA -0.816 57.574 58.200 0.316 0.000 0.848 213 S CB 0.340 63.703 63.200 0.272 0.000 1.091 213 S HN 0.553 nan 8.310 nan 0.000 0.453 214 I N 2.177 122.897 120.570 0.250 0.000 2.619 214 I HA 0.741 4.912 4.170 0.002 0.000 0.292 214 I C -0.450 175.652 176.117 -0.024 0.000 1.100 214 I CA -0.878 60.467 61.300 0.076 0.000 1.043 214 I CB 2.099 40.129 38.000 0.048 0.000 1.239 214 I HN 0.744 nan 8.210 nan 0.000 0.420 215 A N 3.835 126.554 122.820 -0.169 0.000 2.457 215 A HA 0.698 5.019 4.320 0.002 0.000 0.283 215 A C -0.852 176.497 177.584 -0.391 0.000 1.166 215 A CA -0.407 51.409 52.037 -0.368 0.000 0.740 215 A CB 1.565 20.438 19.000 -0.212 0.000 1.181 215 A HN 0.545 nan 8.150 nan 0.000 0.446 216 S N 1.128 116.554 115.700 -0.457 0.000 2.472 216 S HA 0.771 5.242 4.470 0.002 0.000 0.303 216 S C -0.133 174.124 174.600 -0.571 0.000 1.099 216 S CA -0.267 57.667 58.200 -0.444 0.000 1.077 216 S CB 0.953 63.992 63.200 -0.269 0.000 1.031 216 S HN 0.734 nan 8.310 nan 0.000 0.487 217 S N 3.474 118.679 115.700 -0.824 0.000 2.513 217 S HA 0.553 5.024 4.470 0.002 0.000 0.299 217 S C -1.403 172.586 174.600 -1.018 0.000 1.087 217 S CA -0.785 56.875 58.200 -0.899 0.000 1.012 217 S CB 0.898 63.264 63.200 -1.391 0.000 1.044 217 S HN 0.718 nan 8.310 nan 0.000 0.485 218 H N 1.916 120.845 119.070 -0.234 0.000 2.658 218 H HA 0.496 5.054 4.556 0.002 0.000 0.337 218 H C -0.963 174.289 175.328 -0.126 0.000 1.009 218 H CA -0.355 55.632 56.048 -0.102 0.000 1.231 218 H CB 1.092 30.972 29.762 0.198 0.000 1.508 218 H HN 0.447 nan 8.280 nan 0.000 0.517 219 I N 4.017 124.450 120.570 -0.228 0.000 2.436 219 I HA 0.120 4.291 4.170 0.002 0.000 0.289 219 I C -0.714 175.370 176.117 -0.054 0.000 1.010 219 I CA -0.869 60.350 61.300 -0.135 0.000 1.098 219 I CB 2.348 40.228 38.000 -0.201 0.000 1.266 219 I HN 0.145 nan 8.210 nan 0.000 0.434 220 L N 6.387 127.650 121.223 0.066 0.000 2.294 220 L HA 0.730 5.071 4.340 0.002 0.000 0.283 220 L C -0.180 176.737 176.870 0.080 0.000 1.015 220 L CA -0.250 54.651 54.840 0.102 0.000 0.831 220 L CB 1.073 43.197 42.059 0.109 0.000 1.217 220 L HN 0.711 nan 8.230 nan 0.000 0.420 221 A N 5.563 128.422 122.820 0.064 0.000 2.343 221 A HA 0.667 4.988 4.320 0.002 0.000 0.316 221 A C -1.296 176.335 177.584 0.077 0.000 1.104 221 A CA -0.521 51.563 52.037 0.079 0.000 0.768 221 A CB 1.073 20.090 19.000 0.029 0.000 1.213 221 A HN 0.659 nan 8.150 nan 0.000 0.456 222 L N 3.391 124.705 121.223 0.152 0.000 2.280 222 L HA 0.379 4.720 4.340 0.002 0.000 0.287 222 L C -0.855 176.099 176.870 0.141 0.000 1.023 222 L CA -0.498 54.413 54.840 0.119 0.000 0.819 222 L CB 0.892 43.098 42.059 0.244 0.000 1.212 222 L HN 0.729 nan 8.230 nan 0.000 0.420 223 N N 4.330 123.006 118.700 -0.039 0.000 2.417 223 N HA 0.343 5.084 4.740 0.002 0.000 0.274 223 N C -1.222 174.198 175.510 -0.149 0.000 0.987 223 N CA -0.303 52.743 53.050 -0.008 0.000 0.912 223 N CB 1.974 40.429 38.487 -0.053 0.000 1.177 223 N HN 0.388 nan 8.380 nan 0.000 0.490 224 Y N -0.014 120.407 120.300 0.200 0.000 2.654 224 Y HA 0.090 4.641 4.550 0.002 0.000 0.328 224 Y C 1.701 177.660 175.900 0.097 0.000 1.174 224 Y CA -0.683 57.529 58.100 0.186 0.000 1.293 224 Y CB 0.628 39.264 38.460 0.293 0.000 1.464 224 Y HN 0.419 nan 8.280 nan 0.000 0.559 225 D N -0.926 119.642 120.400 0.279 0.000 2.158 225 D HA -0.218 4.423 4.640 0.002 0.000 0.197 225 D C 1.130 177.313 176.300 -0.195 0.000 0.995 225 D CA 2.229 56.265 54.000 0.060 0.000 0.846 225 D CB 0.175 41.054 40.800 0.132 0.000 0.941 225 D HN 0.596 nan 8.370 nan 0.000 0.456 226 H N -3.521 115.592 119.070 0.072 0.000 2.627 226 H HA 0.108 4.666 4.556 0.002 0.000 0.211 226 H C -0.023 175.045 175.328 -0.434 0.000 0.873 226 H CA -0.210 55.607 56.048 -0.385 0.000 0.969 226 H CB -0.164 29.066 29.762 -0.886 0.000 1.328 226 H HN 0.021 nan 8.280 nan 0.000 0.423 227 W N 3.776 125.149 121.300 0.121 0.000 2.313 227 W HA 0.337 4.998 4.660 0.002 0.000 0.328 227 W C 0.637 177.196 176.519 0.066 0.000 1.197 227 W CA 0.032 57.375 57.345 -0.003 0.000 1.235 227 W CB 0.660 30.136 29.460 0.028 0.000 1.158 227 W HN 0.142 nan 8.180 nan 0.000 0.578 228 H N 0.103 119.205 119.070 0.054 0.000 2.961 228 H HA 0.469 5.026 4.556 0.002 0.000 0.371 228 H C -1.873 173.274 175.328 -0.301 0.000 1.190 228 H CA -1.294 54.771 56.048 0.029 0.000 1.138 228 H CB 1.299 31.070 29.762 0.015 0.000 1.816 228 H HN 0.441 nan 8.280 nan 0.000 0.551 229 Y N 0.161 120.665 120.300 0.339 0.000 2.425 229 Y HA 0.526 5.077 4.550 0.002 0.000 0.344 229 Y C -0.344 175.686 175.900 0.217 0.000 0.969 229 Y CA -0.754 57.496 58.100 0.250 0.000 1.052 229 Y CB 2.677 41.281 38.460 0.241 0.000 1.215 229 Y HN 0.632 nan 8.280 nan 0.000 0.451 230 S N 1.605 117.480 115.700 0.292 0.000 2.575 230 S HA 0.648 5.119 4.470 0.002 0.000 0.278 230 S C -1.188 173.516 174.600 0.173 0.000 1.139 230 S CA -0.808 57.511 58.200 0.198 0.000 0.954 230 S CB 1.767 65.051 63.200 0.140 0.000 1.054 230 S HN 0.333 nan 8.310 nan 0.000 0.483 231 V N 2.967 122.969 119.914 0.147 0.000 2.483 231 V HA 0.602 4.723 4.120 0.002 0.000 0.295 231 V C -0.557 175.618 176.094 0.135 0.000 1.035 231 V CA -0.564 61.821 62.300 0.142 0.000 0.896 231 V CB 1.698 33.592 31.823 0.118 0.000 0.986 231 V HN 0.703 nan 8.190 nan 0.000 0.447 232 V N 3.839 123.864 119.914 0.185 0.000 2.443 232 V HA 0.733 4.855 4.120 0.002 0.000 0.293 232 V C 0.165 176.431 176.094 0.286 0.000 1.021 232 V CA -0.583 61.838 62.300 0.202 0.000 0.848 232 V CB 1.712 33.660 31.823 0.208 0.000 0.998 232 V HN 0.976 nan 8.190 nan 0.000 0.424 233 A N 5.495 128.477 122.820 0.270 0.000 2.276 233 A HA 0.866 5.188 4.320 0.002 0.000 0.316 233 A C -0.184 177.688 177.584 0.481 0.000 1.229 233 A CA -0.593 51.687 52.037 0.404 0.000 0.851 233 A CB 0.732 19.925 19.000 0.321 0.000 1.165 233 A HN 0.848 nan 8.150 nan 0.000 0.513 234 R N 2.004 122.769 120.500 0.442 0.000 2.621 234 R HA 0.558 4.899 4.340 0.002 0.000 0.292 234 R C -2.095 174.006 176.300 -0.331 0.000 0.969 234 R CA -0.505 55.551 56.100 -0.075 0.000 0.887 234 R CB 1.370 31.465 30.300 -0.342 0.000 1.180 234 R HN 0.751 nan 8.270 nan 0.000 0.450 235 Y N 4.139 123.890 120.300 -0.915 0.000 2.393 235 Y HA 0.509 5.060 4.550 0.002 0.000 0.341 235 Y C -1.399 174.104 175.900 -0.661 0.000 0.988 235 Y CA -0.599 56.882 58.100 -1.031 0.000 1.078 235 Y CB 1.348 38.913 38.460 -1.492 0.000 1.203 235 Y HN 0.510 nan 8.280 nan 0.000 0.453 236 W N 5.539 126.243 121.300 -0.994 0.000 2.761 236 W HA 0.290 4.951 4.660 0.002 0.000 0.340 236 W C -0.835 175.222 176.519 -0.770 0.000 1.072 236 W CA -0.785 56.160 57.345 -0.667 0.000 1.215 236 W CB 1.830 30.993 29.460 -0.495 0.000 1.420 236 W HN 0.515 nan 8.180 nan 0.000 0.519 237 H N 3.554 122.526 119.070 -0.162 0.000 2.860 237 H HA 0.096 4.654 4.556 0.002 0.000 0.312 237 H C -0.424 174.935 175.328 0.051 0.000 0.995 237 H CA -0.036 55.973 56.048 -0.065 0.000 1.311 237 H CB 0.656 30.463 29.762 0.074 0.000 1.478 237 H HN 0.541 nan 8.280 nan 0.000 0.508 238 D N 3.099 123.334 120.400 -0.275 0.000 2.716 238 D HA -0.129 4.513 4.640 0.002 0.000 0.239 238 D C 0.702 177.039 176.300 0.062 0.000 1.125 238 D CA 1.071 55.009 54.000 -0.103 0.000 0.681 238 D CB -1.284 39.472 40.800 -0.074 0.000 1.070 238 D HN 0.872 nan 8.370 nan 0.000 0.432 239 G N -0.310 108.505 108.800 0.024 0.000 2.257 239 G HA2 0.299 4.261 3.960 0.002 0.000 0.235 239 G HA3 0.299 4.261 3.960 0.002 0.000 0.235 239 G C 1.409 176.431 174.900 0.204 0.000 1.225 239 G CA 0.863 45.988 45.100 0.043 0.000 0.878 239 G HN 1.056 nan 8.290 nan 0.000 0.505 240 G N 1.026 110.048 108.800 0.368 0.000 2.233 240 G HA2 -0.316 3.645 3.960 0.002 0.000 0.270 240 G HA3 -0.316 3.645 3.960 0.002 0.000 0.270 240 G C 0.666 175.721 174.900 0.257 0.000 1.011 240 G CA 0.960 46.332 45.100 0.454 0.000 0.762 240 G HN 1.557 nan 8.290 nan 0.000 0.511 241 Q N -3.399 116.512 119.800 0.186 0.000 2.487 241 Q HA -0.196 4.145 4.340 0.002 0.000 0.279 241 Q C -0.157 175.770 176.000 -0.120 0.000 1.228 241 Q CA 1.099 56.927 55.803 0.042 0.000 0.873 241 Q CB -1.243 27.496 28.738 0.001 0.000 1.260 241 Q HN 0.760 nan 8.270 nan 0.000 0.471 242 W N 0.912 122.227 121.300 0.025 0.000 2.391 242 W HA 0.356 5.018 4.660 0.002 0.000 0.311 242 W C 0.605 177.101 176.519 -0.038 0.000 1.087 242 W CA -0.742 56.600 57.345 -0.004 0.000 1.209 242 W CB 0.735 30.179 29.460 -0.027 0.000 1.273 242 W HN 0.063 nan 8.180 nan 0.000 0.482 243 N N 2.951 121.735 118.700 0.140 0.000 2.416 243 N HA -0.070 4.671 4.740 0.002 0.000 0.271 243 N C -0.341 175.203 175.510 0.055 0.000 1.245 243 N CA 0.261 53.350 53.050 0.065 0.000 0.940 243 N CB 0.176 38.688 38.487 0.042 0.000 1.175 243 N HN 0.364 nan 8.380 nan 0.000 0.483 244 D N 2.755 123.150 120.400 -0.008 0.000 2.583 244 D HA -0.049 4.592 4.640 0.002 0.000 0.232 244 D C 0.341 176.626 176.300 -0.024 0.000 1.128 244 D CA 1.139 55.117 54.000 -0.038 0.000 0.859 244 D CB 0.308 41.052 40.800 -0.092 0.000 1.169 244 D HN 0.707 nan 8.370 nan 0.000 0.481 245 D N 1.270 121.649 120.400 -0.036 0.000 2.876 245 D HA -0.215 4.427 4.640 0.002 0.000 0.196 245 D C -0.406 175.859 176.300 -0.058 0.000 1.014 245 D CA 1.115 55.089 54.000 -0.044 0.000 1.012 245 D CB -1.374 39.412 40.800 -0.024 0.000 1.080 245 D HN 0.570 nan 8.370 nan 0.000 0.438 246 A N 0.862 123.656 122.820 -0.043 0.000 2.546 246 A HA 0.282 4.604 4.320 0.002 0.000 0.243 246 A C 0.449 177.936 177.584 -0.163 0.000 1.063 246 A CA 0.783 52.788 52.037 -0.054 0.000 0.757 246 A CB 0.286 19.300 19.000 0.022 0.000 0.991 246 A HN 0.347 nan 8.150 nan 0.000 0.503 247 E N 2.147 122.246 120.200 -0.169 0.000 2.167 247 E HA 0.459 4.810 4.350 0.002 0.000 0.284 247 E C -1.140 175.259 176.600 -0.334 0.000 1.016 247 E CA -0.545 55.694 56.400 -0.270 0.000 0.817 247 E CB 0.366 29.968 29.700 -0.163 0.000 1.080 247 E HN 0.468 nan 8.360 nan 0.000 0.397 248 L N 3.501 124.322 121.223 -0.671 0.000 2.257 248 L HA 0.541 4.883 4.340 0.002 0.000 0.257 248 L C -0.386 176.149 176.870 -0.558 0.000 1.033 248 L CA -0.968 53.505 54.840 -0.613 0.000 0.835 248 L CB 1.562 43.148 42.059 -0.789 0.000 1.398 248 L HN 0.549 nan 8.230 nan 0.000 0.429 249 N N 0.298 118.933 118.700 -0.108 0.000 2.629 249 N HA 0.198 4.940 4.740 0.002 0.000 0.277 249 N C -0.793 174.975 175.510 0.431 0.000 1.188 249 N CA -0.200 52.938 53.050 0.146 0.000 0.835 249 N CB 0.742 39.284 38.487 0.091 0.000 1.420 249 N HN 0.246 nan 8.380 nan 0.000 0.542 250 F N 1.272 121.384 119.950 0.269 0.000 2.692 250 F HA 0.350 4.879 4.527 0.002 0.000 0.303 250 F C 1.769 177.614 175.800 0.074 0.000 1.114 250 F CA 0.073 58.165 58.000 0.152 0.000 1.361 250 F CB -0.383 38.697 39.000 0.133 0.000 1.063 250 F HN 0.736 nan 8.300 nan 0.000 0.550 251 G N 0.973 109.922 108.800 0.248 0.000 2.173 251 G HA2 -0.239 3.723 3.960 0.002 0.000 0.174 251 G HA3 -0.239 3.723 3.960 0.002 0.000 0.174 251 G C 0.443 175.400 174.900 0.095 0.000 1.025 251 G CA -0.065 45.117 45.100 0.135 0.000 0.706 251 G HN 0.330 nan 8.290 nan 0.000 0.499 252 N N -0.235 118.521 118.700 0.095 0.000 1.997 252 N HA 0.403 5.144 4.740 0.002 0.000 0.225 252 N C 0.690 176.226 175.510 0.044 0.000 1.383 252 N CA 1.057 54.133 53.050 0.043 0.000 0.770 252 N CB 1.730 40.216 38.487 -0.001 0.000 1.178 252 N HN 1.700 nan 8.380 nan 0.000 0.515 253 G N 1.197 110.045 108.800 0.080 0.000 2.440 253 G HA2 -0.173 3.789 3.960 0.002 0.000 0.684 253 G HA3 -0.173 3.789 3.960 0.002 0.000 0.684 253 G C -1.241 173.732 174.900 0.122 0.000 1.309 253 G CA -0.964 44.180 45.100 0.073 0.000 0.931 253 G HN 0.050 nan 8.290 nan 0.000 0.612 254 N N -0.240 118.503 118.700 0.071 0.000 2.518 254 N HA 0.680 5.421 4.740 0.002 0.000 0.266 254 N C -0.079 175.491 175.510 0.100 0.000 1.196 254 N CA 0.810 53.878 53.050 0.029 0.000 0.947 254 N CB 0.628 39.099 38.487 -0.026 0.000 1.098 254 N HN 0.856 nan 8.380 nan 0.000 0.450 255 F N -1.436 118.425 119.950 -0.149 0.000 2.645 255 F HA 0.518 5.046 4.527 0.002 0.000 0.310 255 F C -0.934 174.759 175.800 -0.179 0.000 1.102 255 F CA -1.218 56.677 58.000 -0.175 0.000 0.952 255 F CB 1.333 40.191 39.000 -0.237 0.000 1.326 255 F HN 0.116 nan 8.300 nan 0.000 0.456 256 N N 1.445 120.105 118.700 -0.066 0.000 2.405 256 N HA 0.458 5.199 4.740 0.002 0.000 0.299 256 N C -1.156 174.305 175.510 -0.081 0.000 1.075 256 N CA -0.586 52.367 53.050 -0.161 0.000 0.884 256 N CB 2.763 41.199 38.487 -0.085 0.000 1.194 256 N HN 0.477 nan 8.380 nan 0.000 0.491 257 V N 2.787 122.609 119.914 -0.154 0.000 2.555 257 V HA 0.147 4.269 4.120 0.002 0.000 0.286 257 V C 0.785 176.823 176.094 -0.094 0.000 1.044 257 V CA -0.047 62.188 62.300 -0.107 0.000 1.026 257 V CB 0.478 32.248 31.823 -0.089 0.000 0.981 257 V HN 0.456 nan 8.190 nan 0.000 0.480 258 R N 2.935 123.356 120.500 -0.131 0.000 3.194 258 R HA 0.208 4.549 4.340 0.002 0.000 0.306 258 R C 1.150 177.334 176.300 -0.194 0.000 1.347 258 R CA 0.005 56.021 56.100 -0.139 0.000 1.540 258 R CB 0.552 30.763 30.300 -0.149 0.000 1.352 258 R HN 0.854 nan 8.270 nan 0.000 0.621 259 S N -1.640 113.963 115.700 -0.162 0.000 2.561 259 S HA 0.023 4.494 4.470 0.002 0.000 0.225 259 S C 0.769 175.239 174.600 -0.216 0.000 0.977 259 S CA 0.212 58.294 58.200 -0.197 0.000 0.926 259 S CB 0.249 63.413 63.200 -0.060 0.000 0.769 259 S HN 0.109 nan 8.310 nan 0.000 0.533 260 T N 1.810 116.251 114.554 -0.188 0.000 2.779 260 T HA 0.715 5.066 4.350 0.002 0.000 0.280 260 T C 0.205 174.798 174.700 -0.178 0.000 0.987 260 T CA 0.079 62.046 62.100 -0.222 0.000 0.966 260 T CB 1.302 70.075 68.868 -0.157 0.000 0.933 260 T HN 0.676 nan 8.240 nan 0.000 0.442 261 G N 1.966 110.558 108.800 -0.347 0.000 2.362 261 G HA2 0.245 4.207 3.960 0.002 0.000 0.288 261 G HA3 0.245 4.207 3.960 0.002 0.000 0.288 261 G C -2.166 172.714 174.900 -0.033 0.000 1.305 261 G CA -1.125 43.929 45.100 -0.078 0.000 0.910 261 G HN 0.564 nan 8.290 nan 0.000 0.518 262 W N -0.058 121.421 121.300 0.298 0.000 2.448 262 W HA 0.695 5.357 4.660 0.002 0.000 0.339 262 W C 0.666 177.391 176.519 0.343 0.000 1.124 262 W CA 0.715 58.272 57.345 0.354 0.000 1.262 262 W CB 2.187 31.827 29.460 0.299 0.000 1.251 262 W HN 1.015 nan 8.180 nan 0.000 0.597 263 G N -0.326 108.897 108.800 0.704 0.000 2.682 263 G HA2 0.693 4.654 3.960 0.002 0.000 0.290 263 G HA3 0.693 4.654 3.960 0.002 0.000 0.290 263 G C -1.361 173.775 174.900 0.394 0.000 1.425 263 G CA -0.382 45.028 45.100 0.516 0.000 0.807 263 G HN 0.771 nan 8.290 nan 0.000 0.482 264 G N -1.835 107.061 108.800 0.160 0.000 2.682 264 G HA2 0.683 4.644 3.960 0.002 0.000 0.290 264 G HA3 0.683 4.644 3.960 0.002 0.000 0.290 264 G C -2.245 172.539 174.900 -0.194 0.000 1.425 264 G CA -0.663 44.502 45.100 0.108 0.000 0.807 264 G HN 0.582 nan 8.290 nan 0.000 0.482 265 Y N -1.107 119.302 120.300 0.182 0.000 2.534 265 Y HA 0.637 5.189 4.550 0.002 0.000 0.345 265 Y C -0.196 175.761 175.900 0.094 0.000 1.031 265 Y CA -0.920 57.262 58.100 0.137 0.000 1.022 265 Y CB 2.485 41.021 38.460 0.127 0.000 1.292 265 Y HN 0.341 nan 8.280 nan 0.000 0.459 266 L N 3.366 124.721 121.223 0.221 0.000 2.341 266 L HA 0.797 5.138 4.340 0.002 0.000 0.278 266 L C -1.198 175.756 176.870 0.140 0.000 1.005 266 L CA -1.108 53.826 54.840 0.157 0.000 0.818 266 L CB 1.818 43.941 42.059 0.107 0.000 1.259 266 L HN 0.385 nan 8.230 nan 0.000 0.418 267 V N 4.186 124.188 119.914 0.147 0.000 2.525 267 V HA 0.439 4.560 4.120 0.002 0.000 0.299 267 V C -0.388 175.770 176.094 0.107 0.000 1.034 267 V CA -0.601 61.768 62.300 0.115 0.000 0.863 267 V CB 2.354 34.246 31.823 0.115 0.000 0.999 267 V HN 0.415 nan 8.190 nan 0.000 0.423 268 V N 3.913 123.858 119.914 0.052 0.000 2.444 268 V HA 0.974 5.096 4.120 0.002 0.000 0.294 268 V C 0.532 176.583 176.094 -0.072 0.000 1.022 268 V CA 0.061 62.327 62.300 -0.057 0.000 0.850 268 V CB 1.455 33.294 31.823 0.027 0.000 0.992 268 V HN 1.007 nan 8.190 nan 0.000 0.426 269 G N 2.703 111.285 108.800 -0.364 0.000 2.788 269 G HA2 0.637 4.599 3.960 0.002 0.000 0.293 269 G HA3 0.637 4.599 3.960 0.002 0.000 0.293 269 G C -2.338 172.160 174.900 -0.671 0.000 1.392 269 G CA -0.629 44.258 45.100 -0.355 0.000 0.810 269 G HN 0.529 nan 8.290 nan 0.000 0.508 270 Y N 0.919 120.828 120.300 -0.651 0.000 2.354 270 Y HA 0.495 5.046 4.550 0.002 0.000 0.330 270 Y C -0.776 174.863 175.900 -0.435 0.000 1.011 270 Y CA -1.124 56.432 58.100 -0.906 0.000 1.099 270 Y CB 1.645 39.238 38.460 -1.445 0.000 1.179 270 Y HN 0.376 nan 8.280 nan 0.000 0.442 271 N N 6.279 124.636 118.700 -0.573 0.000 2.419 271 N HA 0.210 4.951 4.740 0.002 0.000 0.264 271 N C -1.255 174.069 175.510 -0.311 0.000 1.031 271 N CA 0.005 52.922 53.050 -0.221 0.000 0.951 271 N CB 0.705 39.135 38.487 -0.095 0.000 1.101 271 N HN 0.408 nan 8.380 nan 0.000 0.488 272 F N 2.196 122.205 119.950 0.098 0.000 2.389 272 F HA 0.300 4.828 4.527 0.002 0.000 0.337 272 F C 1.214 177.216 175.800 0.336 0.000 1.112 272 F CA -0.015 58.119 58.000 0.223 0.000 1.192 272 F CB 0.602 39.759 39.000 0.261 0.000 1.185 272 F HN 0.431 nan 8.300 nan 0.000 0.552 273 H N -0.027 119.285 119.070 0.403 0.000 3.027 273 H HA 0.144 4.701 4.556 0.002 0.000 0.290 273 H C -1.612 173.970 175.328 0.423 0.000 1.190 273 H CA -0.838 55.392 56.048 0.303 0.000 1.637 273 H CB -0.591 29.261 29.762 0.151 0.000 2.214 273 H HN 0.810 nan 8.280 nan 0.000 0.451 274 H N 1.599 120.814 119.070 0.242 0.000 2.757 274 H HA 0.029 4.586 4.556 0.002 0.000 0.370 274 H C 0.441 175.915 175.328 0.243 0.000 1.172 274 H CA -0.050 56.116 56.048 0.196 0.000 1.426 274 H CB 1.123 30.986 29.762 0.167 0.000 1.438 274 H HN 0.584 nan 8.280 nan 0.000 0.612 275 H N 0.000 119.209 119.070 0.232 0.000 2.539 275 H HA 0.000 4.557 4.556 0.002 0.000 0.296 275 H CA 0.000 56.160 56.048 0.187 0.000 1.023 275 H CB 0.000 29.837 29.762 0.124 0.000 1.292 275 H HN 0.000 nan 8.280 nan 0.000 0.496