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 3k19_1_F DATA FIRST_RESID 1 DATA SEQUENCE AEIYNKDGNK VDLYGKAVGL HYFSKGNGEN SYGGNGDMTY ARLGFKGETQ DATA SEQUENCE INSDLTGYGQ WEYNFQGNNS EGADAQTGNK TRLAFAGLKY ADVGSFDYGR DATA SEQUENCE NYGVVYDALG YTDMLPEFGG DTAYSDDFFV GRVGGVATYR NSNFFGLVDG DATA SEQUENCE LNFAVQYLGK NERDTARRSN GDGVGGSISY EYEGFGIVGA YGAADRTNLQ DATA SEQUENCE EAQPLGNGKK AEQWATGLKY DANNIYLAAN YGETRNATPI TNKFTNTSGF DATA SEQUENCE ANKTQDVLLV AQYQFDFGLR PSIAYTKSKA KDVEGIGDVD LVNYFEVGAT DATA SEQUENCE YYFNKNMSTY VDYIINQIDS DNKLGVGSDD TVAVGIVYQF 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.724 177.584 0.233 0.000 1.274 1 A CA 0.000 52.191 52.037 0.256 0.000 0.836 1 A CB 0.000 19.203 19.000 0.339 0.000 0.831 2 E N 3.044 123.342 120.200 0.163 0.000 2.292 2 E HA 0.268 4.619 4.350 0.002 0.000 0.265 2 E C 0.726 177.417 176.600 0.151 0.000 1.093 2 E CA 0.038 56.531 56.400 0.155 0.000 0.922 2 E CB 0.120 29.886 29.700 0.108 0.000 1.001 2 E HN 0.686 nan 8.360 nan 0.000 0.444 3 I N 2.418 123.099 120.570 0.185 0.000 3.883 3 I HA 0.270 4.441 4.170 0.002 0.000 0.326 3 I C -0.363 175.883 176.117 0.216 0.000 1.283 3 I CA -0.361 61.042 61.300 0.171 0.000 1.161 3 I CB 0.139 38.241 38.000 0.169 0.000 1.012 3 I HN 0.367 nan 8.210 nan 0.000 0.421 4 Y N 1.654 121.988 120.300 0.058 0.000 2.519 4 Y HA 0.552 5.103 4.550 0.002 0.000 0.336 4 Y C -1.680 174.244 175.900 0.041 0.000 1.089 4 Y CA -1.137 56.986 58.100 0.039 0.000 1.025 4 Y CB 1.528 40.004 38.460 0.027 0.000 1.318 4 Y HN 0.078 nan 8.280 nan 0.000 0.452 5 N N 4.746 123.134 118.700 -0.520 0.000 3.151 5 N HA 0.239 4.980 4.740 0.002 0.000 0.219 5 N C -2.343 172.928 175.510 -0.398 0.000 1.434 5 N CA -0.423 52.452 53.050 -0.292 0.000 0.767 5 N CB 0.576 39.004 38.487 -0.098 0.000 1.564 5 N HN 0.550 nan 8.380 nan 0.000 0.612 6 K N 1.544 121.693 120.400 -0.418 0.000 2.525 6 K HA 0.349 4.670 4.320 0.002 0.000 0.254 6 K C -0.901 175.684 176.600 -0.026 0.000 0.934 6 K CA -0.416 55.731 56.287 -0.235 0.000 0.802 6 K CB 1.456 33.763 32.500 -0.321 0.000 1.295 6 K HN 0.385 nan 8.250 nan 0.000 0.433 7 D N 1.058 121.456 120.400 -0.003 0.000 2.775 7 D HA -0.150 4.491 4.640 0.002 0.000 0.235 7 D C 0.744 177.077 176.300 0.056 0.000 1.120 7 D CA 1.752 55.775 54.000 0.037 0.000 0.708 7 D CB -1.222 39.615 40.800 0.063 0.000 1.084 7 D HN 1.018 nan 8.370 nan 0.000 0.434 8 G N -0.093 108.733 108.800 0.045 0.000 2.168 8 G HA2 -0.377 3.584 3.960 0.002 0.000 0.263 8 G HA3 -0.377 3.584 3.960 0.002 0.000 0.263 8 G C 0.110 175.062 174.900 0.087 0.000 0.977 8 G CA 0.512 45.648 45.100 0.059 0.000 0.659 8 G HN 0.665 nan 8.290 nan 0.000 0.533 9 N N 0.208 118.975 118.700 0.113 0.000 2.483 9 N HA 0.535 5.276 4.740 0.002 0.000 0.267 9 N C -0.350 175.292 175.510 0.219 0.000 0.998 9 N CA -0.684 52.465 53.050 0.164 0.000 0.918 9 N CB 0.736 39.334 38.487 0.185 0.000 1.215 9 N HN 0.580 nan 8.380 nan 0.000 0.500 10 K N 1.256 121.768 120.400 0.186 0.000 2.244 10 K HA 0.646 4.967 4.320 0.002 0.000 0.260 10 K C -1.266 175.469 176.600 0.225 0.000 0.951 10 K CA -0.861 55.550 56.287 0.207 0.000 0.826 10 K CB 1.699 34.273 32.500 0.122 0.000 1.108 10 K HN 0.066 nan 8.250 nan 0.000 0.433 11 V N 2.579 122.658 119.914 0.274 0.000 2.384 11 V HA 0.177 4.298 4.120 0.002 0.000 0.287 11 V C -0.934 175.296 176.094 0.228 0.000 1.020 11 V CA -0.625 61.798 62.300 0.204 0.000 0.850 11 V CB 1.409 33.281 31.823 0.083 0.000 0.987 11 V HN 0.883 nan 8.190 nan 0.000 0.436 12 D N 4.514 125.070 120.400 0.260 0.000 2.392 12 D HA 0.319 4.960 4.640 0.002 0.000 0.228 12 D C -0.796 175.744 176.300 0.399 0.000 1.074 12 D CA -0.389 53.782 54.000 0.285 0.000 0.838 12 D CB 1.663 42.601 40.800 0.230 0.000 1.067 12 D HN 0.369 nan 8.370 nan 0.000 0.511 13 L N 6.949 128.395 121.223 0.371 0.000 2.270 13 L HA 0.341 4.682 4.340 0.002 0.000 0.286 13 L C -1.129 176.013 176.870 0.454 0.000 1.059 13 L CA -0.514 54.566 54.840 0.399 0.000 0.839 13 L CB -0.186 42.079 42.059 0.343 0.000 1.221 13 L HN 0.330 nan 8.230 nan 0.000 0.431 14 Y N 3.119 123.492 120.300 0.123 0.000 2.699 14 Y HA 1.040 5.591 4.550 0.002 0.000 0.326 14 Y C 0.433 175.999 175.900 -0.556 0.000 1.141 14 Y CA -0.551 57.382 58.100 -0.279 0.000 1.246 14 Y CB 1.139 39.480 38.460 -0.199 0.000 1.426 14 Y HN 0.698 nan 8.280 nan 0.000 0.559 15 G N 0.207 108.495 108.800 -0.853 0.000 2.341 15 G HA2 0.460 4.421 3.960 0.002 0.000 0.293 15 G HA3 0.460 4.421 3.960 0.002 0.000 0.293 15 G C -2.202 172.428 174.900 -0.449 0.000 1.298 15 G CA -0.802 43.948 45.100 -0.583 0.000 0.868 15 G HN 1.127 nan 8.290 nan 0.000 0.540 16 K N -1.899 118.444 120.400 -0.095 0.000 2.639 16 K HA 0.724 5.045 4.320 0.002 0.000 0.279 16 K C -1.102 175.540 176.600 0.070 0.000 0.976 16 K CA -0.549 55.754 56.287 0.027 0.000 0.861 16 K CB 1.551 34.028 32.500 -0.038 0.000 1.436 16 K HN 1.845 nan 8.250 nan 0.000 0.400 17 A N 1.779 124.679 122.820 0.133 0.000 2.267 17 A HA 0.568 4.889 4.320 0.002 0.000 0.315 17 A C -0.907 176.647 177.584 -0.050 0.000 1.297 17 A CA -0.740 51.320 52.037 0.038 0.000 0.865 17 A CB 0.952 20.011 19.000 0.098 0.000 1.165 17 A HN 0.374 nan 8.150 nan 0.000 0.513 18 V N 3.124 122.886 119.914 -0.254 0.000 2.293 18 V HA 0.484 4.605 4.120 0.002 0.000 0.275 18 V C 0.959 176.949 176.094 -0.174 0.000 1.021 18 V CA -0.301 61.832 62.300 -0.277 0.000 0.815 18 V CB 1.210 32.663 31.823 -0.618 0.000 1.025 18 V HN 1.024 nan 8.190 nan 0.000 0.448 19 G N 4.757 113.517 108.800 -0.067 0.000 2.358 19 G HA2 0.495 4.456 3.960 0.002 0.000 0.273 19 G HA3 0.495 4.456 3.960 0.002 0.000 0.273 19 G C -0.989 173.909 174.900 -0.003 0.000 1.215 19 G CA 0.017 45.104 45.100 -0.021 0.000 0.910 19 G HN 0.493 nan 8.290 nan 0.000 0.467 20 L N 1.980 123.232 121.223 0.047 0.000 2.434 20 L HA 0.755 5.096 4.340 0.002 0.000 0.260 20 L C -1.074 175.869 176.870 0.122 0.000 0.983 20 L CA -1.111 53.789 54.840 0.100 0.000 0.820 20 L CB 2.466 44.630 42.059 0.175 0.000 1.361 20 L HN 0.691 nan 8.230 nan 0.000 0.410 21 H N 2.183 121.292 119.070 0.065 0.000 2.954 21 H HA 0.620 5.177 4.556 0.002 0.000 0.361 21 H C -1.769 173.616 175.328 0.096 0.000 1.122 21 H CA -0.364 55.651 56.048 -0.055 0.000 1.217 21 H CB 1.338 30.972 29.762 -0.214 0.000 1.776 21 H HN 0.465 nan 8.280 nan 0.000 0.533 22 Y N 3.765 123.751 120.300 -0.524 0.000 2.360 22 Y HA 0.356 4.907 4.550 0.002 0.000 0.337 22 Y C -0.856 174.832 175.900 -0.355 0.000 1.039 22 Y CA -1.119 56.849 58.100 -0.219 0.000 1.109 22 Y CB 0.814 39.219 38.460 -0.092 0.000 1.201 22 Y HN 0.499 nan 8.280 nan 0.000 0.458 23 F N 1.697 121.831 119.950 0.307 0.000 2.445 23 F HA 0.588 5.116 4.527 0.001 0.000 0.348 23 F C -0.002 175.903 175.800 0.174 0.000 1.125 23 F CA -0.313 57.833 58.000 0.242 0.000 0.983 23 F CB 1.537 40.660 39.000 0.205 0.000 1.198 23 F HN 0.254 nan 8.300 nan 0.000 0.436 24 S N 1.718 117.592 115.700 0.291 0.000 2.579 24 S HA 0.459 4.930 4.470 0.002 0.000 0.272 24 S C -0.981 173.719 174.600 0.167 0.000 1.141 24 S CA -1.376 56.947 58.200 0.203 0.000 0.843 24 S CB 2.177 65.466 63.200 0.148 0.000 1.122 24 S HN 0.550 nan 8.310 nan 0.000 0.468 25 K N 0.708 121.188 120.400 0.133 0.000 2.258 25 K HA 0.639 4.960 4.320 0.002 0.000 0.264 25 K C 0.807 177.459 176.600 0.086 0.000 1.007 25 K CA -0.049 56.302 56.287 0.107 0.000 0.941 25 K CB -0.164 32.389 32.500 0.090 0.000 0.966 25 K HN 0.984 nan 8.250 nan 0.000 0.480 26 G N 1.775 110.621 108.800 0.075 0.000 2.645 26 G HA2 -0.336 3.625 3.960 0.002 0.000 0.246 26 G HA3 -0.336 3.625 3.960 0.002 0.000 0.246 26 G C 0.308 175.242 174.900 0.057 0.000 1.322 26 G CA 0.148 45.284 45.100 0.060 0.000 0.898 26 G HN 0.757 nan 8.290 nan 0.000 0.573 27 N N 1.344 120.069 118.700 0.042 0.000 2.184 27 N HA -0.122 4.619 4.740 0.002 0.000 0.190 27 N C 2.262 177.791 175.510 0.032 0.000 1.011 27 N CA 3.276 56.344 53.050 0.031 0.000 0.867 27 N CB -0.465 38.033 38.487 0.019 0.000 0.993 27 N HN 2.190 nan 8.380 nan 0.000 0.433 28 G N 0.280 109.104 108.800 0.041 0.000 2.176 28 G HA2 -0.318 3.643 3.960 0.002 0.000 0.232 28 G HA3 -0.318 3.643 3.960 0.002 0.000 0.232 28 G C 0.672 175.585 174.900 0.021 0.000 0.986 28 G CA 0.556 45.682 45.100 0.043 0.000 0.643 28 G HN 0.499 nan 8.290 nan 0.000 0.522 29 E N 0.263 120.470 120.200 0.012 0.000 2.268 29 E HA -0.040 4.311 4.350 0.002 0.000 0.195 29 E C 1.800 178.396 176.600 -0.007 0.000 0.995 29 E CA 1.033 57.430 56.400 -0.005 0.000 0.836 29 E CB -0.205 29.493 29.700 -0.005 0.000 0.763 29 E HN 0.608 nan 8.360 nan 0.000 0.491 30 N N 0.429 119.135 118.700 0.011 0.000 2.236 30 N HA -0.021 4.720 4.740 0.002 0.000 0.196 30 N C 0.094 175.618 175.510 0.022 0.000 1.114 30 N CA 0.141 53.200 53.050 0.014 0.000 0.859 30 N CB 0.477 38.982 38.487 0.029 0.000 0.982 30 N HN 0.074 nan 8.380 nan 0.000 0.493 31 S N -0.807 114.908 115.700 0.025 0.000 2.686 31 S HA 0.044 4.515 4.470 0.002 0.000 0.270 31 S C 1.025 175.639 174.600 0.023 0.000 1.194 31 S CA -0.658 57.566 58.200 0.041 0.000 0.990 31 S CB 0.508 63.743 63.200 0.060 0.000 1.029 31 S HN 0.274 nan 8.310 nan 0.000 0.560 32 Y N 0.714 120.947 120.300 -0.112 0.000 2.184 32 Y HA 0.236 4.787 4.550 0.002 0.000 0.290 32 Y C 2.001 177.781 175.900 -0.199 0.000 1.129 32 Y CA 1.791 59.781 58.100 -0.184 0.000 1.144 32 Y CB -0.783 37.486 38.460 -0.318 0.000 0.995 32 Y HN 0.733 nan 8.280 nan 0.000 0.513 33 G N -1.027 107.601 108.800 -0.288 0.000 3.079 33 G HA2 0.451 4.412 3.960 0.002 0.000 0.233 33 G HA3 0.451 4.412 3.960 0.002 0.000 0.233 33 G C 0.440 175.428 174.900 0.148 0.000 1.062 33 G CA 0.315 45.269 45.100 -0.243 0.000 0.809 33 G HN 0.905 nan 8.290 nan 0.000 0.535 34 G N -0.142 108.717 108.800 0.098 0.000 2.526 34 G HA2 -0.074 3.887 3.960 0.002 0.000 0.250 34 G HA3 -0.074 3.887 3.960 0.002 0.000 0.250 34 G C -1.078 173.924 174.900 0.171 0.000 1.289 34 G CA -0.154 45.014 45.100 0.114 0.000 0.947 34 G HN 0.757 nan 8.290 nan 0.000 0.517 35 N N 0.194 118.937 118.700 0.070 0.000 2.455 35 N HA 0.610 5.351 4.740 0.002 0.000 0.285 35 N C -0.071 175.352 175.510 -0.145 0.000 1.080 35 N CA 0.882 53.941 53.050 0.016 0.000 0.932 35 N CB 1.640 40.156 38.487 0.049 0.000 1.610 35 N HN 2.563 nan 8.380 nan 0.000 0.493 36 G N 2.035 110.594 108.800 -0.402 0.000 2.353 36 G HA2 -0.117 3.844 3.960 0.002 0.000 0.615 36 G HA3 -0.117 3.844 3.960 0.002 0.000 0.615 36 G C -1.315 173.075 174.900 -0.849 0.000 1.280 36 G CA -0.788 43.950 45.100 -0.603 0.000 1.000 36 G HN 0.645 nan 8.290 nan 0.000 0.516 37 D N -0.073 120.032 120.400 -0.492 0.000 2.533 37 D HA 0.346 4.987 4.640 0.002 0.000 0.236 37 D C 1.254 177.384 176.300 -0.282 0.000 1.137 37 D CA 0.401 54.248 54.000 -0.256 0.000 0.867 37 D CB 0.351 41.120 40.800 -0.052 0.000 1.170 37 D HN 0.330 nan 8.370 nan 0.000 0.474 38 M N 2.384 121.845 119.600 -0.232 0.000 2.625 38 M HA 0.073 4.554 4.480 0.002 0.000 0.396 38 M C -0.142 176.169 176.300 0.018 0.000 1.174 38 M CA -0.305 54.853 55.300 -0.237 0.000 0.898 38 M CB -0.238 32.026 32.600 -0.559 0.000 1.450 38 M HN 0.211 nan 8.290 nan 0.000 0.522 39 T N 2.539 117.119 114.554 0.042 0.000 2.946 39 T HA 0.221 4.572 4.350 0.002 0.000 0.311 39 T C -0.408 174.408 174.700 0.193 0.000 1.063 39 T CA 0.701 62.855 62.100 0.090 0.000 1.139 39 T CB 0.092 68.983 68.868 0.039 0.000 0.994 39 T HN 0.431 nan 8.240 nan 0.000 0.547 40 Y N -0.857 119.459 120.300 0.026 0.000 2.713 40 Y HA 0.715 5.266 4.550 0.002 0.000 0.335 40 Y C -1.142 174.808 175.900 0.083 0.000 1.222 40 Y CA -1.782 56.346 58.100 0.047 0.000 1.061 40 Y CB 0.691 39.161 38.460 0.016 0.000 1.314 40 Y HN 0.784 nan 8.280 nan 0.000 0.453 41 A N 1.969 124.900 122.820 0.184 0.000 2.479 41 A HA 0.970 5.291 4.320 0.002 0.000 0.296 41 A C -1.281 176.473 177.584 0.283 0.000 1.121 41 A CA -1.198 50.909 52.037 0.115 0.000 0.743 41 A CB 1.912 20.993 19.000 0.136 0.000 1.323 41 A HN 0.666 nan 8.150 nan 0.000 0.415 42 R N -0.459 120.150 120.500 0.183 0.000 2.807 42 R HA 0.793 5.134 4.340 0.002 0.000 0.276 42 R C -1.883 174.467 176.300 0.084 0.000 0.979 42 R CA -0.703 55.483 56.100 0.143 0.000 0.928 42 R CB 1.705 32.046 30.300 0.069 0.000 1.191 42 R HN 0.670 nan 8.270 nan 0.000 0.471 43 L N -0.632 120.588 121.223 -0.005 0.000 2.465 43 L HA 0.817 5.158 4.340 0.002 0.000 0.257 43 L C -0.738 175.843 176.870 -0.482 0.000 0.988 43 L CA -0.043 54.736 54.840 -0.101 0.000 0.827 43 L CB 2.490 44.688 42.059 0.232 0.000 1.397 43 L HN 0.799 nan 8.230 nan 0.000 0.410 44 G N 1.782 110.231 108.800 -0.585 0.000 2.349 44 G HA2 0.549 4.510 3.960 0.002 0.000 0.294 44 G HA3 0.549 4.510 3.960 0.002 0.000 0.294 44 G C -2.154 172.551 174.900 -0.324 0.000 1.380 44 G CA -0.117 44.569 45.100 -0.691 0.000 0.811 44 G HN 1.070 nan 8.290 nan 0.000 0.519 45 F N -0.793 119.220 119.950 0.106 0.000 2.588 45 F HA 0.788 5.316 4.527 0.002 0.000 0.314 45 F C -0.822 175.183 175.800 0.341 0.000 1.134 45 F CA -1.723 56.449 58.000 0.287 0.000 0.961 45 F CB 1.577 40.715 39.000 0.229 0.000 1.239 45 F HN 0.382 nan 8.300 nan 0.000 0.448 46 K N 2.999 123.741 120.400 0.569 0.000 2.263 46 K HA 0.651 4.972 4.320 0.002 0.000 0.272 46 K C -0.070 176.759 176.600 0.382 0.000 1.033 46 K CA -0.763 55.743 56.287 0.365 0.000 0.884 46 K CB 1.885 34.493 32.500 0.180 0.000 1.107 46 K HN 0.989 nan 8.250 nan 0.000 0.460 47 G N 2.254 111.291 108.800 0.396 0.000 2.372 47 G HA2 0.328 4.289 3.960 0.002 0.000 0.323 47 G HA3 0.328 4.289 3.960 0.002 0.000 0.323 47 G C -1.190 173.865 174.900 0.258 0.000 1.152 47 G CA -0.310 44.959 45.100 0.282 0.000 0.906 47 G HN 0.622 nan 8.290 nan 0.000 0.460 48 E N 0.782 121.107 120.200 0.209 0.000 2.274 48 E HA 0.488 4.839 4.350 0.002 0.000 0.269 48 E C -1.438 175.263 176.600 0.168 0.000 0.891 48 E CA -0.611 55.913 56.400 0.208 0.000 0.784 48 E CB 2.140 31.941 29.700 0.168 0.000 1.225 48 E HN 0.392 nan 8.360 nan 0.000 0.412 49 T N 3.335 117.990 114.554 0.167 0.000 2.848 49 T HA 0.264 4.615 4.350 0.002 0.000 0.285 49 T C -1.028 173.750 174.700 0.129 0.000 0.995 49 T CA -0.542 61.638 62.100 0.133 0.000 0.970 49 T CB 1.282 70.218 68.868 0.113 0.000 0.976 49 T HN 0.452 nan 8.240 nan 0.000 0.441 50 Q N 5.036 124.901 119.800 0.108 0.000 2.389 50 Q HA 0.310 4.651 4.340 0.002 0.000 0.244 50 Q C 1.120 177.174 176.000 0.090 0.000 1.056 50 Q CA -0.283 55.581 55.803 0.102 0.000 0.908 50 Q CB 0.951 29.741 28.738 0.086 0.000 1.273 50 Q HN 0.736 nan 8.270 nan 0.000 0.471 51 I N 1.451 122.077 120.570 0.094 0.000 2.493 51 I HA -0.264 3.907 4.170 0.002 0.000 0.254 51 I C 0.695 176.854 176.117 0.070 0.000 1.160 51 I CA 1.035 62.379 61.300 0.074 0.000 1.445 51 I CB -0.295 37.745 38.000 0.066 0.000 1.086 51 I HN 0.688 nan 8.210 nan 0.000 0.433 52 N N -2.828 115.924 118.700 0.087 0.000 3.505 52 N HA 0.055 4.796 4.740 0.002 0.000 0.349 52 N C 0.248 175.816 175.510 0.097 0.000 1.491 52 N CA -0.125 52.975 53.050 0.084 0.000 0.859 52 N CB 0.212 38.749 38.487 0.083 0.000 2.068 52 N HN -0.319 nan 8.380 nan 0.000 0.500 53 S N -0.889 114.868 115.700 0.095 0.000 2.382 53 S HA -0.050 4.421 4.470 0.002 0.000 0.228 53 S C 0.201 174.866 174.600 0.108 0.000 1.027 53 S CA 1.562 59.815 58.200 0.088 0.000 0.991 53 S CB -0.512 62.733 63.200 0.075 0.000 0.823 53 S HN 0.570 nan 8.310 nan 0.000 0.469 54 D N -0.379 120.118 120.400 0.163 0.000 2.423 54 D HA 0.197 4.838 4.640 0.002 0.000 0.212 54 D C -0.052 176.437 176.300 0.316 0.000 1.060 54 D CA 0.047 54.167 54.000 0.201 0.000 0.872 54 D CB 0.117 41.052 40.800 0.225 0.000 1.012 54 D HN 0.204 nan 8.370 nan 0.000 0.503 55 L N 1.301 122.696 121.223 0.286 0.000 2.275 55 L HA 0.334 4.675 4.340 0.002 0.000 0.288 55 L C -0.526 176.456 176.870 0.188 0.000 1.046 55 L CA 0.216 55.206 54.840 0.250 0.000 0.805 55 L CB 1.723 43.858 42.059 0.126 0.000 1.193 55 L HN -0.292 nan 8.230 nan 0.000 0.426 56 T N 3.802 118.485 114.554 0.216 0.000 2.841 56 T HA 0.674 5.025 4.350 0.002 0.000 0.285 56 T C -0.040 174.827 174.700 0.278 0.000 0.991 56 T CA -0.535 61.697 62.100 0.221 0.000 0.966 56 T CB 1.417 70.413 68.868 0.215 0.000 0.962 56 T HN 0.760 nan 8.240 nan 0.000 0.438 57 G N 2.350 111.285 108.800 0.225 0.000 2.371 57 G HA2 0.682 4.643 3.960 0.002 0.000 0.326 57 G HA3 0.682 4.643 3.960 0.002 0.000 0.326 57 G C -1.319 173.746 174.900 0.275 0.000 1.127 57 G CA -0.660 44.550 45.100 0.182 0.000 0.885 57 G HN 0.721 nan 8.290 nan 0.000 0.477 58 Y N -0.721 119.668 120.300 0.147 0.000 2.597 58 Y HA 0.824 5.375 4.550 0.002 0.000 0.340 58 Y C -0.009 175.989 175.900 0.163 0.000 1.097 58 Y CA -1.411 56.781 58.100 0.153 0.000 1.037 58 Y CB 1.512 40.069 38.460 0.161 0.000 1.305 58 Y HN 0.851 nan 8.280 nan 0.000 0.463 59 G N 0.934 109.893 108.800 0.264 0.000 2.690 59 G HA2 0.559 4.520 3.960 0.002 0.000 0.293 59 G HA3 0.559 4.520 3.960 0.002 0.000 0.293 59 G C -2.418 172.550 174.900 0.112 0.000 1.399 59 G CA -0.984 44.205 45.100 0.147 0.000 0.890 59 G HN 0.851 nan 8.290 nan 0.000 0.485 60 Q N -0.526 119.113 119.800 -0.269 0.000 2.391 60 Q HA 0.554 4.895 4.340 0.002 0.000 0.279 60 Q C -2.348 173.319 176.000 -0.554 0.000 1.028 60 Q CA -0.950 54.590 55.803 -0.438 0.000 0.836 60 Q CB 2.977 31.407 28.738 -0.514 0.000 1.414 60 Q HN 0.669 nan 8.270 nan 0.000 0.397 61 W N 3.145 123.890 121.300 -0.924 0.000 3.259 61 W HA 0.512 5.173 4.660 0.002 0.000 0.331 61 W C -1.974 174.279 176.519 -0.444 0.000 1.144 61 W CA -0.254 56.680 57.345 -0.686 0.000 1.227 61 W CB 1.508 30.481 29.460 -0.812 0.000 1.371 61 W HN 0.659 nan 8.180 nan 0.000 0.491 62 E N 5.546 125.145 120.200 -1.002 0.000 2.274 62 E HA 0.273 4.624 4.350 0.002 0.000 0.269 62 E C -2.197 173.838 176.600 -0.942 0.000 0.891 62 E CA -0.724 55.147 56.400 -0.881 0.000 0.784 62 E CB 1.771 31.282 29.700 -0.315 0.000 1.225 62 E HN 0.516 nan 8.360 nan 0.000 0.412 63 Y N 3.203 122.831 120.300 -1.121 0.000 2.549 63 Y HA 0.477 5.028 4.550 0.002 0.000 0.339 63 Y C -0.894 174.695 175.900 -0.519 0.000 1.053 63 Y CA -0.847 56.763 58.100 -0.817 0.000 1.105 63 Y CB 1.807 39.758 38.460 -0.849 0.000 1.258 63 Y HN 0.598 nan 8.280 nan 0.000 0.478 64 N N 2.960 121.154 118.700 -0.844 0.000 2.531 64 N HA 0.329 5.070 4.740 0.002 0.000 0.268 64 N C -2.208 173.055 175.510 -0.412 0.000 1.023 64 N CA -0.341 52.447 53.050 -0.436 0.000 0.896 64 N CB 0.354 38.602 38.487 -0.398 0.000 1.233 64 N HN 0.373 nan 8.380 nan 0.000 0.512 65 F N 1.898 121.928 119.950 0.133 0.000 2.391 65 F HA 0.358 4.886 4.527 0.002 0.000 0.359 65 F C 0.782 176.662 175.800 0.133 0.000 1.122 65 F CA -0.682 57.423 58.000 0.175 0.000 1.120 65 F CB 1.101 40.221 39.000 0.199 0.000 1.142 65 F HN 0.221 nan 8.300 nan 0.000 0.483 66 Q N 1.746 121.678 119.800 0.219 0.000 2.373 66 Q HA 0.263 4.604 4.340 0.002 0.000 0.255 66 Q C 0.929 177.028 176.000 0.166 0.000 0.980 66 Q CA 0.160 56.058 55.803 0.159 0.000 0.882 66 Q CB 1.526 30.297 28.738 0.055 0.000 1.249 66 Q HN 0.953 nan 8.270 nan 0.000 0.438 67 G N 1.315 110.196 108.800 0.135 0.000 3.228 67 G HA2 -0.070 3.891 3.960 0.002 0.000 0.245 67 G HA3 -0.070 3.891 3.960 0.002 0.000 0.245 67 G C 0.477 175.408 174.900 0.052 0.000 1.051 67 G CA -0.202 44.953 45.100 0.092 0.000 0.809 67 G HN 0.592 nan 8.290 nan 0.000 0.531 68 N N 0.218 118.940 118.700 0.036 0.000 2.230 68 N HA 0.091 4.832 4.740 0.002 0.000 0.202 68 N C -0.179 175.331 175.510 -0.001 0.000 1.119 68 N CA -0.509 52.542 53.050 0.003 0.000 0.851 68 N CB -0.033 38.432 38.487 -0.035 0.000 0.990 68 N HN -0.034 nan 8.380 nan 0.000 0.497 69 N N 0.423 119.132 118.700 0.015 0.000 2.476 69 N HA 0.190 4.931 4.740 0.002 0.000 0.275 69 N C 0.252 175.772 175.510 0.017 0.000 1.190 69 N CA -0.377 52.680 53.050 0.013 0.000 0.977 69 N CB 1.459 39.959 38.487 0.022 0.000 1.200 69 N HN 0.317 nan 8.380 nan 0.000 0.515 70 S N -0.403 115.305 115.700 0.012 0.000 2.652 70 S HA 0.210 4.681 4.470 0.002 0.000 0.267 70 S C 0.488 175.099 174.600 0.018 0.000 1.201 70 S CA -0.342 57.865 58.200 0.013 0.000 0.996 70 S CB 0.604 63.809 63.200 0.008 0.000 1.054 70 S HN 0.526 nan 8.310 nan 0.000 0.561 71 E N -0.105 120.104 120.200 0.016 0.000 2.444 71 E HA 0.223 4.574 4.350 0.002 0.000 0.191 71 E C 1.028 177.637 176.600 0.015 0.000 1.041 71 E CA -0.073 56.338 56.400 0.018 0.000 0.883 71 E CB 0.178 29.886 29.700 0.013 0.000 1.024 71 E HN 0.699 nan 8.360 nan 0.000 0.470 72 G N 1.020 109.828 108.800 0.013 0.000 3.137 72 G HA2 0.243 4.204 3.960 0.002 0.000 0.163 72 G HA3 0.243 4.204 3.960 0.002 0.000 0.163 72 G C 1.139 176.046 174.900 0.011 0.000 1.602 72 G CA 0.301 45.407 45.100 0.010 0.000 1.067 72 G HN 0.169 nan 8.290 nan 0.000 0.568 73 A N 0.376 123.201 122.820 0.008 0.000 1.933 73 A HA -0.008 4.313 4.320 0.002 0.000 0.218 73 A C 1.742 179.331 177.584 0.008 0.000 1.175 73 A CA 2.235 54.276 52.037 0.007 0.000 0.628 73 A CB -0.484 18.518 19.000 0.003 0.000 0.814 73 A HN 0.544 nan 8.150 nan 0.000 0.444 74 D N -0.216 120.188 120.400 0.007 0.000 2.370 74 D HA 0.351 4.992 4.640 0.002 0.000 0.230 74 D C 1.260 177.569 176.300 0.015 0.000 1.143 74 D CA 0.614 54.617 54.000 0.005 0.000 0.834 74 D CB -0.285 40.514 40.800 -0.002 0.000 0.944 74 D HN 0.304 nan 8.370 nan 0.000 0.504 75 A N 0.553 123.388 122.820 0.025 0.000 1.986 75 A HA -0.233 4.088 4.320 0.002 0.000 0.220 75 A C 2.086 179.704 177.584 0.057 0.000 1.171 75 A CA 1.234 53.296 52.037 0.042 0.000 0.640 75 A CB -0.214 18.813 19.000 0.046 0.000 0.811 75 A HN 0.131 nan 8.150 nan 0.000 0.451 76 Q N -0.484 119.342 119.800 0.045 0.000 2.402 76 Q HA 0.035 4.376 4.340 0.002 0.000 0.206 76 Q C 0.191 176.204 176.000 0.021 0.000 0.919 76 Q CA 0.405 56.239 55.803 0.051 0.000 0.923 76 Q CB -0.634 28.130 28.738 0.044 0.000 1.048 76 Q HN 0.518 nan 8.270 nan 0.000 0.515 77 T N 1.304 115.859 114.554 0.003 0.000 2.704 77 T HA 0.198 4.549 4.350 0.002 0.000 0.271 77 T C 1.138 175.814 174.700 -0.040 0.000 1.000 77 T CA 1.213 63.299 62.100 -0.023 0.000 1.216 77 T CB -0.027 68.825 68.868 -0.027 0.000 0.961 77 T HN 0.588 nan 8.240 nan 0.000 0.515 78 G N 4.096 112.853 108.800 -0.071 0.000 2.259 78 G HA2 -0.233 3.728 3.960 0.002 0.000 0.217 78 G HA3 -0.233 3.728 3.960 0.002 0.000 0.217 78 G C 0.171 174.974 174.900 -0.162 0.000 1.001 78 G CA -0.654 44.379 45.100 -0.111 0.000 0.627 78 G HN 0.623 nan 8.290 nan 0.000 0.501 79 N N 2.018 120.638 118.700 -0.133 0.000 2.492 79 N HA 0.523 5.264 4.740 0.002 0.000 0.260 79 N C 0.267 175.542 175.510 -0.393 0.000 1.215 79 N CA 1.001 53.900 53.050 -0.253 0.000 0.923 79 N CB 0.829 39.299 38.487 -0.027 0.000 1.092 79 N HN 0.941 nan 8.380 nan 0.000 0.448 80 K N -1.667 118.221 120.400 -0.853 0.000 2.703 80 K HA 0.243 4.564 4.320 0.002 0.000 0.285 80 K C -1.579 174.408 176.600 -1.022 0.000 1.014 80 K CA -0.812 55.060 56.287 -0.691 0.000 0.858 80 K CB 0.177 32.437 32.500 -0.399 0.000 1.467 80 K HN 0.224 nan 8.250 nan 0.000 0.383 81 T N 2.263 116.544 114.554 -0.455 0.000 2.749 81 T HA 0.229 4.580 4.350 0.002 0.000 0.295 81 T C 0.943 175.469 174.700 -0.290 0.000 0.936 81 T CA -0.409 61.539 62.100 -0.255 0.000 1.060 81 T CB 0.896 69.841 68.868 0.129 0.000 0.904 81 T HN 0.490 nan 8.240 nan 0.000 0.500 82 R N 2.184 122.470 120.500 -0.357 0.000 2.090 82 R HA 0.298 4.639 4.340 0.002 0.000 0.219 82 R C 0.192 176.358 176.300 -0.223 0.000 1.100 82 R CA 0.674 56.596 56.100 -0.297 0.000 0.991 82 R CB 0.147 30.272 30.300 -0.293 0.000 0.893 82 R HN 0.446 nan 8.270 nan 0.000 0.443 83 L N -0.734 120.370 121.223 -0.197 0.000 2.388 83 L HA 0.698 5.040 4.340 0.002 0.000 0.264 83 L C -1.309 175.532 176.870 -0.048 0.000 0.998 83 L CA -1.054 53.748 54.840 -0.062 0.000 0.817 83 L CB 2.460 44.527 42.059 0.013 0.000 1.338 83 L HN -0.012 nan 8.230 nan 0.000 0.414 84 A N 3.146 126.004 122.820 0.063 0.000 2.483 84 A HA 0.659 4.980 4.320 0.002 0.000 0.298 84 A C -1.259 176.394 177.584 0.115 0.000 1.052 84 A CA -0.394 51.673 52.037 0.052 0.000 0.978 84 A CB 0.260 19.361 19.000 0.169 0.000 1.506 84 A HN 0.624 nan 8.150 nan 0.000 0.388 85 F N -0.452 119.524 119.950 0.043 0.000 2.741 85 F HA 0.961 5.489 4.527 0.002 0.000 0.313 85 F C -0.354 175.473 175.800 0.044 0.000 1.153 85 F CA -0.785 57.225 58.000 0.016 0.000 0.931 85 F CB 1.016 40.004 39.000 -0.020 0.000 1.335 85 F HN 1.140 nan 8.300 nan 0.000 0.460 86 A N 0.234 123.219 122.820 0.274 0.000 2.539 86 A HA 1.004 5.325 4.320 0.002 0.000 0.296 86 A C -0.658 176.874 177.584 -0.086 0.000 1.073 86 A CA -0.306 51.767 52.037 0.059 0.000 0.700 86 A CB 1.431 20.454 19.000 0.039 0.000 1.296 86 A HN 2.117 nan 8.150 nan 0.000 0.405 87 G N -0.749 107.715 108.800 -0.560 0.000 2.554 87 G HA2 0.607 4.568 3.960 0.002 0.000 0.306 87 G HA3 0.607 4.568 3.960 0.002 0.000 0.306 87 G C -2.031 172.528 174.900 -0.568 0.000 1.320 87 G CA -0.598 44.172 45.100 -0.551 0.000 0.800 87 G HN 0.924 nan 8.290 nan 0.000 0.481 88 L N -0.007 121.230 121.223 0.024 0.000 2.408 88 L HA 0.555 4.896 4.340 0.002 0.000 0.268 88 L C -0.498 176.646 176.870 0.457 0.000 0.986 88 L CA -0.852 54.144 54.840 0.260 0.000 0.820 88 L CB 2.628 44.802 42.059 0.191 0.000 1.303 88 L HN 0.394 nan 8.230 nan 0.000 0.411 89 K N 2.099 122.767 120.400 0.446 0.000 2.182 89 K HA 0.544 4.865 4.320 0.002 0.000 0.262 89 K C -1.588 175.219 176.600 0.345 0.000 0.957 89 K CA -0.759 55.724 56.287 0.327 0.000 0.842 89 K CB 2.113 34.738 32.500 0.209 0.000 1.099 89 K HN 0.301 nan 8.250 nan 0.000 0.438 90 Y N 2.323 122.710 120.300 0.146 0.000 2.329 90 Y HA 0.393 4.944 4.550 0.002 0.000 0.328 90 Y C 0.436 176.402 175.900 0.109 0.000 0.992 90 Y CA -0.459 57.716 58.100 0.125 0.000 1.151 90 Y CB 0.546 39.085 38.460 0.132 0.000 1.150 90 Y HN 0.946 nan 8.280 nan 0.000 0.450 91 A N 3.868 126.575 122.820 -0.188 0.000 5.273 91 A HA -0.351 3.970 4.320 0.002 0.000 0.350 91 A C 0.949 178.457 177.584 -0.127 0.000 1.652 91 A CA 2.389 54.266 52.037 -0.267 0.000 0.709 91 A CB -1.545 17.105 19.000 -0.584 0.000 1.486 91 A HN 0.731 nan 8.150 nan 0.000 0.411 92 D N -0.910 119.416 120.400 -0.123 0.000 2.462 92 D HA 0.383 5.024 4.640 0.002 0.000 0.221 92 D C 1.322 177.689 176.300 0.111 0.000 1.173 92 D CA 0.711 54.716 54.000 0.008 0.000 0.831 92 D CB 0.354 41.188 40.800 0.057 0.000 1.001 92 D HN 0.266 nan 8.370 nan 0.000 0.499 93 V N -0.237 119.724 119.914 0.078 0.000 2.649 93 V HA 0.281 4.402 4.120 0.002 0.000 0.248 93 V C 1.412 177.672 176.094 0.277 0.000 1.054 93 V CA 1.006 63.467 62.300 0.269 0.000 1.073 93 V CB -0.274 31.709 31.823 0.267 0.000 0.699 93 V HN 0.370 nan 8.190 nan 0.000 0.463 94 G N 0.292 109.172 108.800 0.134 0.000 2.353 94 G HA2 0.170 4.131 3.960 0.002 0.000 0.615 94 G HA3 0.170 4.131 3.960 0.002 0.000 0.615 94 G C -0.478 174.494 174.900 0.120 0.000 1.280 94 G CA -0.226 44.867 45.100 -0.011 0.000 1.000 94 G HN 0.925 nan 8.290 nan 0.000 0.516 95 S N -1.301 114.395 115.700 -0.006 0.000 2.599 95 S HA 0.897 5.368 4.470 0.002 0.000 0.294 95 S C -1.070 173.726 174.600 0.328 0.000 1.094 95 S CA -0.400 57.916 58.200 0.194 0.000 0.931 95 S CB 2.536 65.811 63.200 0.125 0.000 1.093 95 S HN 2.056 nan 8.310 nan 0.000 0.488 96 F N 1.505 121.608 119.950 0.254 0.000 2.588 96 F HA 0.622 5.150 4.527 0.002 0.000 0.314 96 F C -2.108 173.813 175.800 0.200 0.000 1.134 96 F CA -0.415 57.734 58.000 0.247 0.000 0.961 96 F CB 1.596 40.754 39.000 0.263 0.000 1.239 96 F HN 0.936 nan 8.300 nan 0.000 0.448 97 D N 3.483 123.501 120.400 -0.636 0.000 2.596 97 D HA 0.419 5.060 4.640 0.002 0.000 0.234 97 D C -2.054 173.933 176.300 -0.522 0.000 1.181 97 D CA -0.559 53.182 54.000 -0.430 0.000 0.856 97 D CB 1.997 42.752 40.800 -0.075 0.000 1.498 97 D HN 0.495 nan 8.370 nan 0.000 0.446 98 Y N 0.032 120.157 120.300 -0.292 0.000 2.524 98 Y HA 0.675 5.226 4.550 0.002 0.000 0.347 98 Y C 0.191 176.117 175.900 0.044 0.000 1.005 98 Y CA 0.564 58.575 58.100 -0.148 0.000 1.025 98 Y CB 1.945 40.369 38.460 -0.059 0.000 1.275 98 Y HN 1.023 nan 8.280 nan 0.000 0.460 99 G N 3.700 112.003 108.800 -0.828 0.000 2.260 99 G HA2 -0.001 3.960 3.960 0.002 0.000 0.250 99 G HA3 -0.001 3.960 3.960 0.002 0.000 0.250 99 G C -1.664 173.052 174.900 -0.307 0.000 1.340 99 G CA -1.016 43.817 45.100 -0.446 0.000 1.056 99 G HN 0.748 nan 8.290 nan 0.000 0.471 100 R N 1.133 121.588 120.500 -0.075 0.000 2.205 100 R HA 0.535 4.876 4.340 0.002 0.000 0.342 100 R C -0.471 175.846 176.300 0.029 0.000 1.058 100 R CA -0.372 55.688 56.100 -0.067 0.000 0.904 100 R CB 0.013 30.280 30.300 -0.054 0.000 1.089 100 R HN 0.554 nan 8.270 nan 0.000 0.471 101 N N 2.429 121.070 118.700 -0.098 0.000 2.831 101 N HA 0.215 4.956 4.740 0.002 0.000 0.276 101 N C -1.483 173.936 175.510 -0.151 0.000 1.416 101 N CA -0.722 52.258 53.050 -0.117 0.000 0.799 101 N CB 0.736 38.983 38.487 -0.400 0.000 1.554 101 N HN 0.275 nan 8.380 nan 0.000 0.541 102 Y N 0.006 120.220 120.300 -0.143 0.000 2.397 102 Y HA 0.331 4.882 4.550 0.002 0.000 0.335 102 Y C 1.559 177.440 175.900 -0.032 0.000 1.213 102 Y CA 0.257 58.284 58.100 -0.122 0.000 1.391 102 Y CB 0.500 38.882 38.460 -0.130 0.000 1.293 102 Y HN 0.446 nan 8.280 nan 0.000 0.557 103 G N 0.843 109.746 108.800 0.172 0.000 2.467 103 G HA2 0.316 4.277 3.960 0.002 0.000 0.257 103 G HA3 0.316 4.277 3.960 0.002 0.000 0.257 103 G C 0.904 175.978 174.900 0.291 0.000 1.227 103 G CA -0.294 44.954 45.100 0.248 0.000 0.835 103 G HN 0.758 nan 8.290 nan 0.000 0.556 104 V N 1.357 121.427 119.914 0.261 0.000 2.324 104 V HA -0.201 3.920 4.120 0.002 0.000 0.250 104 V C 2.625 178.803 176.094 0.140 0.000 1.060 104 V CA 1.840 64.229 62.300 0.149 0.000 1.042 104 V CB -1.133 30.724 31.823 0.056 0.000 0.650 104 V HN 0.406 nan 8.190 nan 0.000 0.450 105 V N -0.578 119.436 119.914 0.166 0.000 3.026 105 V HA -0.197 3.924 4.120 0.002 0.000 0.265 105 V C 2.254 178.434 176.094 0.144 0.000 1.121 105 V CA 2.007 64.383 62.300 0.128 0.000 1.142 105 V CB -1.370 30.535 31.823 0.137 0.000 0.730 105 V HN 0.708 nan 8.190 nan 0.000 0.503 106 Y N 1.156 121.511 120.300 0.092 0.000 2.457 106 Y HA -0.110 4.441 4.550 0.002 0.000 0.292 106 Y C 2.146 178.052 175.900 0.010 0.000 1.125 106 Y CA 1.004 59.152 58.100 0.079 0.000 1.254 106 Y CB -0.094 38.474 38.460 0.180 0.000 1.012 106 Y HN 0.323 nan 8.280 nan 0.000 0.555 107 D N 0.246 120.655 120.400 0.016 0.000 2.172 107 D HA -0.247 4.394 4.640 0.002 0.000 0.196 107 D C 2.097 178.242 176.300 -0.257 0.000 0.999 107 D CA 1.548 55.495 54.000 -0.088 0.000 0.856 107 D CB -0.287 40.498 40.800 -0.024 0.000 0.934 107 D HN 0.519 nan 8.370 nan 0.000 0.453 108 A N 0.400 123.065 122.820 -0.259 0.000 1.844 108 A HA 0.028 4.349 4.320 0.002 0.000 0.212 108 A C 2.368 179.719 177.584 -0.388 0.000 1.221 108 A CA 0.298 52.100 52.037 -0.393 0.000 0.607 108 A CB -0.796 18.084 19.000 -0.199 0.000 0.878 108 A HN 0.157 nan 8.150 nan 0.000 0.451 109 L N 0.158 121.213 121.223 -0.280 0.000 2.189 109 L HA -0.192 4.149 4.340 0.002 0.000 0.214 109 L C 2.653 179.302 176.870 -0.369 0.000 1.097 109 L CA 0.901 55.596 54.840 -0.242 0.000 0.764 109 L CB -0.846 41.143 42.059 -0.117 0.000 0.900 109 L HN 0.531 nan 8.230 nan 0.000 0.436 110 G N -0.925 107.442 108.800 -0.722 0.000 2.475 110 G HA2 -0.309 3.652 3.960 0.002 0.000 0.220 110 G HA3 -0.309 3.652 3.960 0.002 0.000 0.220 110 G C 1.266 176.141 174.900 -0.042 0.000 1.125 110 G CA 0.497 45.210 45.100 -0.645 0.000 0.755 110 G HN 0.235 nan 8.290 nan 0.000 0.565 111 Y N 1.774 121.989 120.300 -0.143 0.000 2.114 111 Y HA -0.174 4.377 4.550 0.002 0.000 0.282 111 Y C 3.243 179.213 175.900 0.116 0.000 1.165 111 Y CA 1.517 59.634 58.100 0.028 0.000 1.148 111 Y CB -0.997 37.474 38.460 0.019 0.000 0.972 111 Y HN 0.357 nan 8.280 nan 0.000 0.504 112 T N -3.547 111.133 114.554 0.210 0.000 3.086 112 T HA 0.045 4.396 4.350 0.002 0.000 0.250 112 T C 0.676 175.432 174.700 0.093 0.000 1.074 112 T CA 0.290 62.489 62.100 0.164 0.000 0.988 112 T CB -0.144 68.798 68.868 0.124 0.000 0.988 112 T HN -0.031 nan 8.240 nan 0.000 0.530 113 D N 1.314 121.747 120.400 0.056 0.000 2.767 113 D HA 0.157 4.798 4.640 0.002 0.000 0.231 113 D C 0.761 177.068 176.300 0.011 0.000 1.105 113 D CA -0.057 53.977 54.000 0.056 0.000 1.024 113 D CB -0.178 40.683 40.800 0.101 0.000 1.123 113 D HN 0.273 nan 8.370 nan 0.000 0.470 114 M N 0.223 119.815 119.600 -0.014 0.000 2.279 114 M HA 0.132 4.613 4.480 0.002 0.000 0.299 114 M C 0.544 176.795 176.300 -0.082 0.000 0.970 114 M CA -0.121 55.116 55.300 -0.105 0.000 1.065 114 M CB 0.131 32.597 32.600 -0.223 0.000 1.669 114 M HN 0.072 nan 8.290 nan 0.000 0.582 115 L N 1.722 122.931 121.223 -0.024 0.000 2.492 115 L HA -0.028 4.313 4.340 0.002 0.000 0.280 115 L C -0.976 175.808 176.870 -0.143 0.000 1.240 115 L CA -0.839 53.981 54.840 -0.033 0.000 0.831 115 L CB -0.476 41.609 42.059 0.043 0.000 1.100 115 L HN -0.052 nan 8.230 nan 0.000 0.505 116 P HA -0.173 nan 4.420 nan 0.000 0.216 116 P C 0.835 177.702 177.300 -0.722 0.000 1.150 116 P CA 1.220 64.017 63.100 -0.505 0.000 0.837 116 P CB 0.382 31.819 31.700 -0.439 0.000 0.786 117 E N -2.867 117.027 120.200 -0.511 0.000 3.203 117 E HA 0.148 4.499 4.350 0.002 0.000 0.200 117 E C 0.789 177.130 176.600 -0.433 0.000 1.089 117 E CA 0.186 56.256 56.400 -0.549 0.000 1.430 117 E CB -0.408 28.835 29.700 -0.762 0.000 1.328 117 E HN -0.087 nan 8.360 nan 0.000 0.580 118 F N 0.761 120.711 119.950 0.001 0.000 2.415 118 F HA 0.655 5.183 4.527 0.002 0.000 0.220 118 F C 1.593 177.427 175.800 0.058 0.000 0.876 118 F CA 0.257 58.287 58.000 0.049 0.000 1.067 118 F CB -0.715 38.321 39.000 0.058 0.000 2.152 118 F HN 0.225 nan 8.300 nan 0.000 0.651 119 G N -0.943 108.079 108.800 0.370 0.000 2.796 119 G HA2 0.313 4.274 3.960 0.002 0.000 0.226 119 G HA3 0.313 4.274 3.960 0.002 0.000 0.226 119 G C 0.557 175.561 174.900 0.173 0.000 1.381 119 G CA -0.131 45.130 45.100 0.269 0.000 0.867 119 G HN 1.919 nan 8.290 nan 0.000 0.552 120 G N -1.163 107.703 108.800 0.110 0.000 2.341 120 G HA2 -0.162 3.799 3.960 0.002 0.000 0.292 120 G HA3 -0.162 3.799 3.960 0.002 0.000 0.292 120 G C 0.641 175.536 174.900 -0.008 0.000 1.021 120 G CA 1.354 46.495 45.100 0.068 0.000 0.905 120 G HN 1.323 nan 8.290 nan 0.000 0.508 121 D N -0.430 119.958 120.400 -0.020 0.000 2.178 121 D HA -0.013 4.628 4.640 0.002 0.000 0.201 121 D C 2.592 178.647 176.300 -0.409 0.000 0.980 121 D CA 1.875 55.804 54.000 -0.118 0.000 0.842 121 D CB -0.030 40.773 40.800 0.006 0.000 0.948 121 D HN 0.625 nan 8.370 nan 0.000 0.472 122 T N -2.490 111.893 114.554 -0.284 0.000 3.188 122 T HA 0.391 4.742 4.350 0.002 0.000 0.250 122 T C 0.876 175.446 174.700 -0.217 0.000 1.077 122 T CA -0.251 61.674 62.100 -0.291 0.000 0.967 122 T CB 0.210 69.035 68.868 -0.072 0.000 1.006 122 T HN 0.053 nan 8.240 nan 0.000 0.552 123 A N 1.261 123.950 122.820 -0.219 0.000 3.175 123 A HA 0.579 4.900 4.320 0.002 0.000 0.289 123 A C -0.495 177.036 177.584 -0.088 0.000 1.429 123 A CA -0.910 51.128 52.037 0.001 0.000 1.155 123 A CB -0.801 18.332 19.000 0.221 0.000 1.169 123 A HN 0.554 nan 8.150 nan 0.000 0.574 124 Y N 0.422 120.740 120.300 0.031 0.000 2.457 124 Y HA 0.236 4.787 4.550 0.002 0.000 0.341 124 Y C 1.270 177.130 175.900 -0.067 0.000 1.240 124 Y CA 0.431 58.519 58.100 -0.020 0.000 1.437 124 Y CB 0.642 39.093 38.460 -0.016 0.000 1.328 124 Y HN 0.423 nan 8.280 nan 0.000 0.588 125 S N 1.420 117.150 115.700 0.050 0.000 2.601 125 S HA 0.054 4.525 4.470 0.002 0.000 0.271 125 S C -0.164 174.387 174.600 -0.081 0.000 1.305 125 S CA -0.689 57.466 58.200 -0.075 0.000 1.022 125 S CB 0.311 63.436 63.200 -0.126 0.000 0.940 125 S HN 0.770 nan 8.310 nan 0.000 0.525 126 D N 0.967 121.281 120.400 -0.143 0.000 2.737 126 D HA -0.168 4.473 4.640 0.002 0.000 0.233 126 D C -0.487 175.686 176.300 -0.211 0.000 1.155 126 D CA 0.929 54.819 54.000 -0.182 0.000 0.667 126 D CB -0.770 39.929 40.800 -0.168 0.000 1.060 126 D HN 0.581 nan 8.370 nan 0.000 0.427 127 D N -0.995 119.321 120.400 -0.141 0.000 3.018 127 D HA 0.278 4.919 4.640 0.002 0.000 0.331 127 D C 0.785 177.076 176.300 -0.015 0.000 1.334 127 D CA -0.610 53.330 54.000 -0.099 0.000 0.900 127 D CB -0.145 40.715 40.800 0.101 0.000 1.059 127 D HN -0.001 nan 8.370 nan 0.000 0.498 128 F N -0.620 119.224 119.950 -0.177 0.000 2.306 128 F HA -0.392 4.136 4.527 0.002 0.000 0.519 128 F C 1.125 176.660 175.800 -0.441 0.000 0.600 128 F CA 1.207 58.966 58.000 -0.401 0.000 0.893 128 F CB -1.366 37.448 39.000 -0.310 0.000 3.425 128 F HN 0.140 nan 8.300 nan 0.000 0.200 129 F N -0.084 120.007 119.950 0.235 0.000 2.721 129 F HA 0.281 4.809 4.527 0.002 0.000 0.301 129 F C 1.655 177.532 175.800 0.128 0.000 1.096 129 F CA 0.647 58.721 58.000 0.123 0.000 1.308 129 F CB -0.052 38.985 39.000 0.061 0.000 1.086 129 F HN 0.172 nan 8.300 nan 0.000 0.587 130 V N -2.647 117.437 119.914 0.284 0.000 3.649 130 V HA 0.626 4.747 4.120 0.002 0.000 0.275 130 V C 0.785 177.022 176.094 0.239 0.000 1.281 130 V CA 0.828 63.287 62.300 0.264 0.000 1.143 130 V CB -0.572 31.394 31.823 0.237 0.000 0.892 130 V HN 0.138 nan 8.190 nan 0.000 0.441 131 G N -0.279 108.590 108.800 0.116 0.000 2.815 131 G HA2 0.475 4.436 3.960 0.002 0.000 0.305 131 G HA3 0.475 4.436 3.960 0.002 0.000 0.305 131 G C -1.213 173.550 174.900 -0.230 0.000 1.277 131 G CA -1.387 43.674 45.100 -0.066 0.000 0.795 131 G HN 0.181 nan 8.290 nan 0.000 0.528 132 R N -0.146 120.081 120.500 -0.454 0.000 2.449 132 R HA 0.426 4.767 4.340 0.002 0.000 0.296 132 R C -0.102 176.023 176.300 -0.292 0.000 1.047 132 R CA 0.006 55.797 56.100 -0.514 0.000 1.018 132 R CB 0.779 30.698 30.300 -0.635 0.000 0.962 132 R HN 0.528 nan 8.270 nan 0.000 0.428 133 V N -0.618 119.154 119.914 -0.236 0.000 3.040 133 V HA 0.783 4.905 4.120 0.002 0.000 0.312 133 V C 0.233 176.222 176.094 -0.175 0.000 1.115 133 V CA -1.157 61.026 62.300 -0.196 0.000 0.998 133 V CB 1.978 33.686 31.823 -0.192 0.000 1.042 133 V HN 0.760 nan 8.190 nan 0.000 0.433 134 G N 0.107 108.812 108.800 -0.159 0.000 2.400 134 G HA2 0.586 4.547 3.960 0.002 0.000 0.301 134 G HA3 0.586 4.547 3.960 0.002 0.000 0.301 134 G C 0.770 175.583 174.900 -0.145 0.000 1.154 134 G CA -0.172 44.842 45.100 -0.144 0.000 0.852 134 G HN 2.439 nan 8.290 nan 0.000 0.511 135 G N -0.892 107.774 108.800 -0.223 0.000 2.351 135 G HA2 0.136 4.097 3.960 0.002 0.000 0.297 135 G HA3 0.136 4.097 3.960 0.002 0.000 0.297 135 G C 0.042 174.876 174.900 -0.111 0.000 1.054 135 G CA 0.293 45.254 45.100 -0.232 0.000 1.123 135 G HN 1.910 nan 8.290 nan 0.000 0.512 136 V N -2.093 117.681 119.914 -0.234 0.000 2.448 136 V HA 0.931 5.052 4.120 0.002 0.000 0.295 136 V C 0.393 176.519 176.094 0.052 0.000 1.025 136 V CA -0.793 61.505 62.300 -0.004 0.000 0.859 136 V CB 1.744 33.557 31.823 -0.016 0.000 0.988 136 V HN 1.723 nan 8.190 nan 0.000 0.431 137 A N 3.530 126.543 122.820 0.321 0.000 2.276 137 A HA 0.756 5.077 4.320 0.002 0.000 0.300 137 A C 0.363 178.076 177.584 0.214 0.000 1.235 137 A CA -0.317 51.901 52.037 0.301 0.000 0.867 137 A CB 0.295 19.599 19.000 0.506 0.000 1.137 137 A HN 0.984 nan 8.150 nan 0.000 0.527 138 T N 2.746 117.274 114.554 -0.044 0.000 2.791 138 T HA 0.414 4.765 4.350 0.002 0.000 0.288 138 T C -0.997 173.776 174.700 0.122 0.000 0.999 138 T CA -0.072 62.056 62.100 0.046 0.000 0.952 138 T CB 0.495 69.324 68.868 -0.066 0.000 0.938 138 T HN 0.508 nan 8.240 nan 0.000 0.444 139 Y N 3.691 124.101 120.300 0.183 0.000 2.330 139 Y HA 0.643 5.194 4.550 0.002 0.000 0.336 139 Y C -0.085 175.808 175.900 -0.012 0.000 1.036 139 Y CA -1.079 57.136 58.100 0.192 0.000 1.125 139 Y CB 0.808 39.441 38.460 0.288 0.000 1.194 139 Y HN 0.521 nan 8.280 nan 0.000 0.469 140 R N 4.638 124.630 120.500 -0.847 0.000 2.750 140 R HA 0.388 4.729 4.340 0.002 0.000 0.281 140 R C -1.445 174.159 176.300 -1.161 0.000 0.972 140 R CA -1.119 54.469 56.100 -0.853 0.000 0.912 140 R CB 1.999 32.051 30.300 -0.412 0.000 1.187 140 R HN 0.734 nan 8.270 nan 0.000 0.464 141 N N 0.611 118.652 118.700 -1.098 0.000 2.352 141 N HA 0.223 4.964 4.740 0.002 0.000 0.291 141 N C -1.513 173.690 175.510 -0.512 0.000 1.040 141 N CA -0.218 52.276 53.050 -0.927 0.000 0.864 141 N CB 2.156 39.834 38.487 -1.349 0.000 1.440 141 N HN 0.394 nan 8.380 nan 0.000 0.483 142 S N 2.144 117.656 115.700 -0.314 0.000 2.462 142 S HA 0.304 4.775 4.470 0.002 0.000 0.294 142 S C -0.107 174.465 174.600 -0.048 0.000 1.144 142 S CA -0.514 57.600 58.200 -0.144 0.000 1.088 142 S CB 0.497 63.631 63.200 -0.109 0.000 1.009 142 S HN 0.698 nan 8.310 nan 0.000 0.484 143 N N 1.924 120.652 118.700 0.046 0.000 2.727 143 N HA -0.216 4.525 4.740 0.002 0.000 0.251 143 N C -0.159 175.504 175.510 0.255 0.000 1.040 143 N CA 0.436 53.572 53.050 0.143 0.000 0.712 143 N CB -1.633 36.916 38.487 0.103 0.000 0.912 143 N HN 0.822 nan 8.380 nan 0.000 0.545 144 F N 0.198 120.217 119.950 0.114 0.000 2.584 144 F HA -0.347 4.181 4.527 0.002 0.000 0.186 144 F C 0.122 176.100 175.800 0.297 0.000 1.051 144 F CA 1.457 59.568 58.000 0.184 0.000 0.832 144 F CB -1.420 37.737 39.000 0.263 0.000 0.688 144 F HN 0.342 nan 8.300 nan 0.000 0.842 145 F N -0.615 119.368 119.950 0.056 0.000 2.844 145 F HA -0.181 4.347 4.527 0.002 0.000 0.288 145 F C 1.467 177.312 175.800 0.075 0.000 0.732 145 F CA 1.007 59.021 58.000 0.023 0.000 1.378 145 F CB -1.581 37.398 39.000 -0.035 0.000 1.597 145 F HN 0.838 nan 8.300 nan 0.000 0.376 146 G N -0.395 108.529 108.800 0.206 0.000 2.179 146 G HA2 -0.345 3.616 3.960 0.002 0.000 0.260 146 G HA3 -0.345 3.616 3.960 0.002 0.000 0.260 146 G C 0.880 175.898 174.900 0.197 0.000 0.977 146 G CA 0.369 45.566 45.100 0.161 0.000 0.641 146 G HN 0.533 nan 8.290 nan 0.000 0.533 147 L N -0.725 120.676 121.223 0.297 0.000 2.249 147 L HA 0.256 4.597 4.340 0.002 0.000 0.207 147 L C 0.789 177.796 176.870 0.229 0.000 1.090 147 L CA 0.808 55.815 54.840 0.277 0.000 0.802 147 L CB 0.103 42.395 42.059 0.388 0.000 0.947 147 L HN 0.148 nan 8.230 nan 0.000 0.453 148 V N -0.163 119.916 119.914 0.274 0.000 2.483 148 V HA 0.267 4.388 4.120 0.002 0.000 0.297 148 V C -0.904 175.320 176.094 0.216 0.000 1.027 148 V CA -0.978 61.453 62.300 0.217 0.000 0.855 148 V CB 1.843 33.783 31.823 0.195 0.000 0.995 148 V HN -0.028 nan 8.190 nan 0.000 0.424 149 D N 3.387 123.895 120.400 0.179 0.000 2.390 149 D HA 0.455 5.096 4.640 0.002 0.000 0.249 149 D C 1.218 177.578 176.300 0.101 0.000 1.144 149 D CA 1.761 55.840 54.000 0.133 0.000 0.880 149 D CB 1.491 42.360 40.800 0.115 0.000 1.182 149 D HN 0.994 nan 8.370 nan 0.000 0.451 150 G N 1.996 110.797 108.800 0.001 0.000 2.179 150 G HA2 -0.274 3.687 3.960 0.002 0.000 0.260 150 G HA3 -0.274 3.687 3.960 0.002 0.000 0.260 150 G C 0.178 175.002 174.900 -0.126 0.000 0.977 150 G CA 0.191 45.181 45.100 -0.184 0.000 0.641 150 G HN 0.475 nan 8.290 nan 0.000 0.533 151 L N 2.012 123.329 121.223 0.157 0.000 2.264 151 L HA 0.647 4.988 4.340 0.002 0.000 0.287 151 L C -0.545 176.484 176.870 0.264 0.000 1.039 151 L CA -1.070 53.968 54.840 0.329 0.000 0.829 151 L CB 0.581 42.890 42.059 0.416 0.000 1.211 151 L HN 0.183 nan 8.230 nan 0.000 0.427 152 N N 5.228 124.057 118.700 0.214 0.000 2.269 152 N HA 0.586 5.327 4.740 0.002 0.000 0.304 152 N C -1.031 174.624 175.510 0.242 0.000 1.072 152 N CA -0.246 52.890 53.050 0.143 0.000 0.802 152 N CB 2.187 40.683 38.487 0.016 0.000 1.348 152 N HN 0.476 nan 8.380 nan 0.000 0.484 153 F N -0.880 119.067 119.950 -0.006 0.000 2.650 153 F HA 0.939 5.467 4.527 0.002 0.000 0.320 153 F C -1.339 174.433 175.800 -0.046 0.000 1.091 153 F CA -1.334 56.674 58.000 0.012 0.000 0.962 153 F CB 1.337 40.383 39.000 0.076 0.000 1.363 153 F HN 0.508 nan 8.300 nan 0.000 0.482 154 A N 1.385 124.215 122.820 0.016 0.000 2.513 154 A HA 0.640 4.961 4.320 0.002 0.000 0.296 154 A C -2.167 175.492 177.584 0.125 0.000 1.052 154 A CA -0.517 51.466 52.037 -0.091 0.000 0.714 154 A CB 1.256 20.192 19.000 -0.107 0.000 1.279 154 A HN 1.652 nan 8.150 nan 0.000 0.397 155 V N 2.051 122.086 119.914 0.200 0.000 2.581 155 V HA 0.826 4.947 4.120 0.002 0.000 0.303 155 V C -0.474 175.698 176.094 0.129 0.000 1.041 155 V CA -0.265 62.134 62.300 0.166 0.000 0.907 155 V CB 1.610 33.572 31.823 0.231 0.000 0.994 155 V HN 1.035 nan 8.190 nan 0.000 0.442 156 Q N 4.414 124.199 119.800 -0.025 0.000 2.289 156 Q HA 0.475 4.816 4.340 0.002 0.000 0.270 156 Q C -2.247 173.745 176.000 -0.014 0.000 1.038 156 Q CA -0.638 55.217 55.803 0.087 0.000 0.812 156 Q CB 2.334 31.162 28.738 0.150 0.000 1.300 156 Q HN 0.823 nan 8.270 nan 0.000 0.427 157 Y N 2.502 122.956 120.300 0.258 0.000 2.331 157 Y HA 0.432 4.983 4.550 0.002 0.000 0.338 157 Y C -0.443 175.606 175.900 0.249 0.000 0.992 157 Y CA -0.963 57.291 58.100 0.257 0.000 1.121 157 Y CB 1.463 40.056 38.460 0.223 0.000 1.184 157 Y HN 0.488 nan 8.280 nan 0.000 0.469 158 L N 4.040 125.478 121.223 0.359 0.000 2.276 158 L HA 0.665 5.006 4.340 0.002 0.000 0.286 158 L C 0.433 177.402 176.870 0.166 0.000 1.024 158 L CA -0.205 54.748 54.840 0.189 0.000 0.826 158 L CB 0.416 42.467 42.059 -0.014 0.000 1.211 158 L HN 0.744 nan 8.230 nan 0.000 0.422 159 G N 3.661 112.559 108.800 0.163 0.000 2.554 159 G HA2 0.081 4.042 3.960 0.002 0.000 0.238 159 G HA3 0.081 4.042 3.960 0.002 0.000 0.238 159 G C -0.411 174.536 174.900 0.077 0.000 1.259 159 G CA -0.578 44.608 45.100 0.143 0.000 0.843 159 G HN 0.862 nan 8.290 nan 0.000 0.582 160 K N 1.063 121.507 120.400 0.073 0.000 2.447 160 K HA 0.033 4.354 4.320 0.002 0.000 0.281 160 K C -0.591 176.019 176.600 0.016 0.000 1.031 160 K CA 0.001 56.313 56.287 0.042 0.000 1.019 160 K CB 0.207 32.735 32.500 0.046 0.000 0.918 160 K HN 0.378 nan 8.250 nan 0.000 0.476 161 N N 4.653 123.342 118.700 -0.018 0.000 2.682 161 N HA 0.093 4.834 4.740 0.002 0.000 0.252 161 N C -1.487 173.996 175.510 -0.045 0.000 1.081 161 N CA -0.418 52.609 53.050 -0.039 0.000 0.844 161 N CB 1.570 40.010 38.487 -0.077 0.000 1.167 161 N HN 0.612 nan 8.380 nan 0.000 0.523 162 E N 2.030 122.216 120.200 -0.023 0.000 1.998 162 E HA 0.194 4.545 4.350 0.002 0.000 0.257 162 E C 0.183 176.769 176.600 -0.023 0.000 1.038 162 E CA -0.197 56.192 56.400 -0.019 0.000 0.869 162 E CB 1.097 30.795 29.700 -0.004 0.000 1.135 162 E HN 0.250 nan 8.360 nan 0.000 0.430 163 R N 1.053 121.532 120.500 -0.035 0.000 2.519 163 R HA 0.188 4.529 4.340 0.002 0.000 0.244 163 R C 0.682 176.966 176.300 -0.027 0.000 1.241 163 R CA -0.798 55.281 56.100 -0.035 0.000 1.120 163 R CB 0.538 30.807 30.300 -0.051 0.000 1.333 163 R HN 0.273 nan 8.270 nan 0.000 0.587 164 D N 0.401 120.784 120.400 -0.028 0.000 2.178 164 D HA -0.053 4.588 4.640 0.002 0.000 0.202 164 D C 0.226 176.511 176.300 -0.025 0.000 0.974 164 D CA 1.393 55.379 54.000 -0.023 0.000 0.841 164 D CB 0.022 40.807 40.800 -0.025 0.000 0.953 164 D HN 0.362 nan 8.370 nan 0.000 0.478 165 T N 0.049 114.583 114.554 -0.035 0.000 2.922 165 T HA 0.432 4.783 4.350 0.002 0.000 0.285 165 T C 1.208 175.896 174.700 -0.020 0.000 1.005 165 T CA -0.280 61.797 62.100 -0.037 0.000 1.061 165 T CB 2.065 70.898 68.868 -0.058 0.000 1.007 165 T HN -0.046 nan 8.240 nan 0.000 0.502 166 A N 2.084 124.901 122.820 -0.004 0.000 1.929 166 A HA -0.008 4.313 4.320 0.002 0.000 0.216 166 A C 2.209 179.852 177.584 0.097 0.000 1.176 166 A CA 1.175 53.252 52.037 0.065 0.000 0.628 166 A CB -0.448 18.605 19.000 0.088 0.000 0.816 166 A HN 0.669 nan 8.150 nan 0.000 0.444 167 R N 0.008 120.486 120.500 -0.037 0.000 2.120 167 R HA -0.026 4.315 4.340 0.002 0.000 0.234 167 R C 1.322 177.578 176.300 -0.072 0.000 1.123 167 R CA 1.424 57.463 56.100 -0.102 0.000 0.975 167 R CB -0.207 29.985 30.300 -0.181 0.000 0.866 167 R HN 0.307 nan 8.270 nan 0.000 0.446 168 R N 0.025 120.474 120.500 -0.085 0.000 2.427 168 R HA 0.324 4.665 4.340 0.002 0.000 0.262 168 R C -0.148 176.062 176.300 -0.151 0.000 0.943 168 R CA 0.007 56.033 56.100 -0.124 0.000 1.081 168 R CB 0.542 30.778 30.300 -0.106 0.000 1.166 168 R HN 0.065 nan 8.270 nan 0.000 0.534 169 S N 1.847 117.463 115.700 -0.139 0.000 2.758 169 S HA 0.504 4.975 4.470 0.002 0.000 0.292 169 S C -0.052 174.361 174.600 -0.312 0.000 1.131 169 S CA -0.673 57.434 58.200 -0.156 0.000 0.997 169 S CB 1.623 64.782 63.200 -0.067 0.000 1.111 169 S HN 0.467 nan 8.310 nan 0.000 0.552 170 N N -0.592 117.976 118.700 -0.219 0.000 3.997 170 N HA 0.160 4.901 4.740 0.002 0.000 0.209 170 N C -0.587 174.922 175.510 -0.001 0.000 1.108 170 N CA -0.738 52.188 53.050 -0.206 0.000 1.020 170 N CB 0.448 38.640 38.487 -0.493 0.000 1.628 170 N HN 0.656 nan 8.380 nan 0.000 0.588 171 G N 0.307 109.182 108.800 0.125 0.000 2.509 171 G HA2 0.292 4.253 3.960 0.002 0.000 0.269 171 G HA3 0.292 4.253 3.960 0.002 0.000 0.269 171 G C -0.513 174.449 174.900 0.104 0.000 1.416 171 G CA -0.362 44.793 45.100 0.091 0.000 1.052 171 G HN 0.668 nan 8.290 nan 0.000 0.542 172 D N -0.162 120.298 120.400 0.100 0.000 2.345 172 D HA 0.503 5.144 4.640 0.002 0.000 0.247 172 D C 0.373 176.766 176.300 0.154 0.000 1.108 172 D CA 0.664 54.740 54.000 0.127 0.000 0.894 172 D CB 1.486 42.359 40.800 0.122 0.000 1.203 172 D HN 0.589 nan 8.370 nan 0.000 0.430 173 G N -0.252 108.678 108.800 0.215 0.000 2.673 173 G HA2 0.488 4.449 3.960 0.002 0.000 0.292 173 G HA3 0.488 4.449 3.960 0.002 0.000 0.292 173 G C -1.256 173.867 174.900 0.371 0.000 1.450 173 G CA -0.450 44.826 45.100 0.293 0.000 0.837 173 G HN 0.323 nan 8.290 nan 0.000 0.505 174 V N -0.587 119.466 119.914 0.232 0.000 3.019 174 V HA 1.034 5.155 4.120 0.002 0.000 0.317 174 V C 0.755 176.700 176.094 -0.249 0.000 1.094 174 V CA 0.271 62.572 62.300 0.002 0.000 1.000 174 V CB 1.909 33.662 31.823 -0.117 0.000 1.060 174 V HN 1.598 nan 8.190 nan 0.000 0.443 175 G N -0.495 108.091 108.800 -0.358 0.000 2.576 175 G HA2 0.729 4.690 3.960 0.002 0.000 0.290 175 G HA3 0.729 4.690 3.960 0.002 0.000 0.290 175 G C -0.844 173.926 174.900 -0.217 0.000 1.442 175 G CA 0.084 44.873 45.100 -0.519 0.000 0.792 175 G HN 1.199 nan 8.290 nan 0.000 0.491 176 G N -1.237 107.494 108.800 -0.116 0.000 2.645 176 G HA2 0.900 4.861 3.960 0.002 0.000 0.292 176 G HA3 0.900 4.861 3.960 0.002 0.000 0.292 176 G C -0.828 174.104 174.900 0.054 0.000 1.415 176 G CA 0.433 45.543 45.100 0.017 0.000 0.785 176 G HN 1.968 nan 8.290 nan 0.000 0.483 177 S N -1.061 114.701 115.700 0.103 0.000 2.543 177 S HA 0.674 5.145 4.470 0.002 0.000 0.273 177 S C -1.270 173.422 174.600 0.154 0.000 1.152 177 S CA -0.732 57.528 58.200 0.100 0.000 0.910 177 S CB 1.331 64.565 63.200 0.058 0.000 1.105 177 S HN 0.755 nan 8.310 nan 0.000 0.465 178 I N 3.029 123.684 120.570 0.141 0.000 2.418 178 I HA 0.572 4.743 4.170 0.002 0.000 0.287 178 I C -0.170 176.035 176.117 0.147 0.000 1.008 178 I CA -0.521 60.887 61.300 0.180 0.000 1.104 178 I CB 2.085 40.175 38.000 0.151 0.000 1.264 178 I HN 0.861 nan 8.210 nan 0.000 0.438 179 S N 6.155 121.955 115.700 0.167 0.000 2.532 179 S HA 0.571 5.042 4.470 0.002 0.000 0.299 179 S C -1.308 173.432 174.600 0.233 0.000 1.105 179 S CA -0.637 57.663 58.200 0.167 0.000 1.018 179 S CB 1.661 64.931 63.200 0.116 0.000 1.021 179 S HN 0.520 nan 8.310 nan 0.000 0.483 180 Y N 1.890 122.268 120.300 0.129 0.000 2.364 180 Y HA 0.578 5.129 4.550 0.002 0.000 0.340 180 Y C -0.673 175.325 175.900 0.164 0.000 0.975 180 Y CA -0.521 57.658 58.100 0.133 0.000 1.089 180 Y CB 1.574 40.097 38.460 0.105 0.000 1.192 180 Y HN 0.832 nan 8.280 nan 0.000 0.454 181 E N 5.948 125.881 120.200 -0.445 0.000 2.224 181 E HA 0.197 4.548 4.350 0.002 0.000 0.265 181 E C -2.145 174.246 176.600 -0.347 0.000 0.878 181 E CA -0.984 55.282 56.400 -0.223 0.000 0.759 181 E CB 2.570 32.208 29.700 -0.104 0.000 1.164 181 E HN 0.611 nan 8.360 nan 0.000 0.414 182 Y N 2.755 122.960 120.300 -0.159 0.000 2.445 182 Y HA 0.146 4.697 4.550 0.002 0.000 0.332 182 Y C -0.621 175.359 175.900 0.134 0.000 1.037 182 Y CA -0.589 57.490 58.100 -0.034 0.000 1.296 182 Y CB 0.634 39.188 38.460 0.156 0.000 1.099 182 Y HN 0.754 nan 8.280 nan 0.000 0.496 183 E N 4.798 124.787 120.200 -0.351 0.000 2.689 183 E HA -0.200 4.151 4.350 0.002 0.000 0.165 183 E C 0.937 177.538 176.600 0.002 0.000 1.609 183 E CA 1.113 57.330 56.400 -0.305 0.000 0.674 183 E CB -1.083 28.240 29.700 -0.628 0.000 1.103 183 E HN 1.483 nan 8.360 nan 0.000 0.373 184 G N 1.586 110.304 108.800 -0.137 0.000 2.304 184 G HA2 -0.349 3.612 3.960 0.002 0.000 0.252 184 G HA3 -0.349 3.612 3.960 0.002 0.000 0.252 184 G C 0.067 174.697 174.900 -0.449 0.000 1.014 184 G CA 0.459 45.326 45.100 -0.389 0.000 0.619 184 G HN 0.407 nan 8.290 nan 0.000 0.525 185 F N 0.896 120.846 119.950 0.001 0.000 2.470 185 F HA 0.666 5.194 4.527 0.002 0.000 0.329 185 F C 0.835 176.656 175.800 0.034 0.000 1.072 185 F CA 0.039 58.089 58.000 0.083 0.000 0.989 185 F CB 2.332 41.452 39.000 0.200 0.000 1.193 185 F HN 0.332 nan 8.300 nan 0.000 0.481 186 G N 2.488 111.425 108.800 0.229 0.000 2.753 186 G HA2 0.590 4.551 3.960 0.002 0.000 0.295 186 G HA3 0.590 4.551 3.960 0.002 0.000 0.295 186 G C -2.154 172.965 174.900 0.365 0.000 1.437 186 G CA -0.460 44.773 45.100 0.222 0.000 1.094 186 G HN 0.683 nan 8.290 nan 0.000 0.540 187 I N 2.141 122.929 120.570 0.363 0.000 2.509 187 I HA 0.722 4.893 4.170 0.002 0.000 0.293 187 I C -0.962 175.290 176.117 0.224 0.000 1.020 187 I CA -1.032 60.453 61.300 0.308 0.000 1.088 187 I CB 2.130 40.276 38.000 0.244 0.000 1.267 187 I HN 0.273 nan 8.210 nan 0.000 0.430 188 V N 5.447 125.416 119.914 0.090 0.000 2.841 188 V HA 0.781 4.902 4.120 0.002 0.000 0.310 188 V C 0.003 176.097 176.094 0.000 0.000 1.090 188 V CA -0.564 61.718 62.300 -0.029 0.000 0.930 188 V CB 1.680 33.307 31.823 -0.326 0.000 1.014 188 V HN 0.864 nan 8.190 nan 0.000 0.425 189 G N 1.722 110.548 108.800 0.042 0.000 2.643 189 G HA2 0.841 4.802 3.960 0.002 0.000 0.305 189 G HA3 0.841 4.802 3.960 0.002 0.000 0.305 189 G C -0.952 174.004 174.900 0.093 0.000 1.387 189 G CA -0.223 44.929 45.100 0.087 0.000 0.982 189 G HN 1.244 nan 8.290 nan 0.000 0.501 190 A N 1.424 124.329 122.820 0.141 0.000 2.486 190 A HA 0.871 5.192 4.320 0.002 0.000 0.300 190 A C -1.886 175.841 177.584 0.238 0.000 1.048 190 A CA -0.731 51.386 52.037 0.132 0.000 0.696 190 A CB 1.897 20.937 19.000 0.067 0.000 1.278 190 A HN 1.470 nan 8.150 nan 0.000 0.405 191 Y N 0.275 120.577 120.300 0.002 0.000 2.581 191 Y HA 0.639 5.190 4.550 0.002 0.000 0.337 191 Y C -0.174 175.587 175.900 -0.233 0.000 1.108 191 Y CA 0.178 58.271 58.100 -0.011 0.000 1.033 191 Y CB 2.021 40.483 38.460 0.003 0.000 1.318 191 Y HN 1.379 nan 8.280 nan 0.000 0.459 192 G N 1.845 109.941 108.800 -1.173 0.000 2.702 192 G HA2 0.726 4.687 3.960 0.002 0.000 0.296 192 G HA3 0.726 4.687 3.960 0.002 0.000 0.296 192 G C -2.300 172.062 174.900 -0.896 0.000 1.463 192 G CA -0.266 44.078 45.100 -1.259 0.000 0.890 192 G HN 1.105 nan 8.290 nan 0.000 0.534 193 A N -0.287 122.299 122.820 -0.390 0.000 2.475 193 A HA 1.092 5.413 4.320 0.002 0.000 0.301 193 A C -0.256 177.407 177.584 0.133 0.000 1.059 193 A CA -0.010 51.968 52.037 -0.098 0.000 0.710 193 A CB 1.832 20.796 19.000 -0.060 0.000 1.288 193 A HN 2.485 nan 8.150 nan 0.000 0.408 194 A N 1.064 123.877 122.820 -0.011 0.000 2.606 194 A HA 0.706 5.027 4.320 0.002 0.000 0.293 194 A C -1.471 176.075 177.584 -0.064 0.000 1.082 194 A CA -0.685 51.362 52.037 0.017 0.000 0.685 194 A CB 0.929 19.958 19.000 0.048 0.000 1.284 194 A HN 0.703 nan 8.150 nan 0.000 0.408 195 D N 1.243 121.658 120.400 0.025 0.000 2.382 195 D HA 0.313 4.954 4.640 0.002 0.000 0.245 195 D C 0.076 176.403 176.300 0.045 0.000 1.120 195 D CA 0.472 54.483 54.000 0.019 0.000 0.890 195 D CB 0.649 41.475 40.800 0.045 0.000 1.201 195 D HN 0.418 nan 8.370 nan 0.000 0.433 196 R N 0.533 121.036 120.500 0.005 0.000 2.404 196 R HA 0.335 4.676 4.340 0.002 0.000 0.291 196 R C 0.559 176.874 176.300 0.026 0.000 1.025 196 R CA -0.661 55.456 56.100 0.027 0.000 0.991 196 R CB 0.793 31.056 30.300 -0.062 0.000 1.053 196 R HN 0.428 nan 8.270 nan 0.000 0.479 197 T N -0.564 114.008 114.554 0.031 0.000 2.766 197 T HA 0.044 4.395 4.350 0.002 0.000 0.295 197 T C 1.114 175.827 174.700 0.021 0.000 1.024 197 T CA -0.793 61.321 62.100 0.022 0.000 1.018 197 T CB 0.595 69.471 68.868 0.014 0.000 1.002 197 T HN 0.413 nan 8.240 nan 0.000 0.532 198 N N 0.112 118.824 118.700 0.020 0.000 2.069 198 N HA -0.100 4.641 4.740 0.002 0.000 0.191 198 N C 1.681 177.208 175.510 0.028 0.000 1.031 198 N CA 0.748 53.810 53.050 0.021 0.000 0.852 198 N CB -0.823 37.675 38.487 0.018 0.000 1.018 198 N HN 0.520 nan 8.380 nan 0.000 0.423 199 L N 1.791 123.032 121.223 0.029 0.000 2.127 199 L HA -0.147 4.194 4.340 0.002 0.000 0.211 199 L C 2.063 178.974 176.870 0.068 0.000 1.089 199 L CA 1.597 56.459 54.840 0.038 0.000 0.757 199 L CB -0.674 41.402 42.059 0.028 0.000 0.899 199 L HN 0.188 nan 8.230 nan 0.000 0.434 200 Q N -0.861 118.987 119.800 0.080 0.000 2.123 200 Q HA -0.167 4.174 4.340 0.002 0.000 0.199 200 Q C 2.003 178.072 176.000 0.115 0.000 0.966 200 Q CA 1.664 57.553 55.803 0.142 0.000 0.845 200 Q CB -0.036 28.731 28.738 0.048 0.000 0.907 200 Q HN 0.641 nan 8.270 nan 0.000 0.439 201 E N 0.353 120.586 120.200 0.055 0.000 2.208 201 E HA -0.080 4.271 4.350 0.002 0.000 0.193 201 E C 1.611 178.243 176.600 0.053 0.000 0.988 201 E CA 0.673 57.100 56.400 0.044 0.000 0.828 201 E CB 0.012 29.725 29.700 0.022 0.000 0.763 201 E HN 0.255 nan 8.360 nan 0.000 0.478 202 A N 1.321 124.172 122.820 0.050 0.000 2.239 202 A HA -0.076 4.245 4.320 0.002 0.000 0.209 202 A C 0.971 178.583 177.584 0.046 0.000 1.171 202 A CA 0.431 52.493 52.037 0.041 0.000 0.768 202 A CB -0.014 19.005 19.000 0.031 0.000 0.790 202 A HN 0.059 nan 8.150 nan 0.000 0.478 203 Q N -0.508 119.334 119.800 0.070 0.000 2.354 203 Q HA 0.210 4.551 4.340 0.002 0.000 0.244 203 Q C -1.684 174.348 176.000 0.053 0.000 0.969 203 Q CA -1.743 54.099 55.803 0.065 0.000 0.885 203 Q CB 0.259 29.062 28.738 0.109 0.000 1.241 203 Q HN 0.147 nan 8.270 nan 0.000 0.461 204 P HA -0.013 nan 4.420 nan 0.000 0.217 204 P C -0.015 177.305 177.300 0.033 0.000 1.151 204 P CA 1.019 64.134 63.100 0.026 0.000 0.828 204 P CB 0.330 32.037 31.700 0.012 0.000 0.788 205 L N -0.499 120.744 121.223 0.032 0.000 2.289 205 L HA 0.617 4.958 4.340 0.002 0.000 0.285 205 L C 0.500 177.427 176.870 0.095 0.000 1.049 205 L CA -0.360 54.503 54.840 0.039 0.000 0.804 205 L CB 0.750 42.809 42.059 -0.000 0.000 1.195 205 L HN 0.123 nan 8.230 nan 0.000 0.428 206 G N 2.300 111.156 108.800 0.093 0.000 2.907 206 G HA2 -0.164 3.797 3.960 0.002 0.000 0.686 206 G HA3 -0.164 3.797 3.960 0.002 0.000 0.686 206 G C -1.433 173.517 174.900 0.082 0.000 1.115 206 G CA -0.897 44.277 45.100 0.122 0.000 0.760 206 G HN 0.639 nan 8.290 nan 0.000 0.620 207 N N 0.671 119.403 118.700 0.053 0.000 2.454 207 N HA 0.857 5.598 4.740 0.002 0.000 0.291 207 N C 0.157 175.675 175.510 0.013 0.000 1.079 207 N CA 1.100 54.169 53.050 0.032 0.000 0.893 207 N CB 1.824 40.329 38.487 0.030 0.000 1.512 207 N HN 2.179 nan 8.380 nan 0.000 0.497 208 G N 1.645 110.446 108.800 0.002 0.000 2.352 208 G HA2 0.115 4.076 3.960 0.002 0.000 0.302 208 G HA3 0.115 4.076 3.960 0.002 0.000 0.302 208 G C -0.603 174.282 174.900 -0.025 0.000 1.370 208 G CA -0.585 44.507 45.100 -0.012 0.000 0.918 208 G HN 0.415 nan 8.290 nan 0.000 0.610 209 K N -0.799 119.585 120.400 -0.026 0.000 2.373 209 K HA 0.265 4.586 4.320 0.002 0.000 0.200 209 K C 0.295 176.867 176.600 -0.047 0.000 1.054 209 K CA 0.116 56.387 56.287 -0.026 0.000 1.065 209 K CB 0.912 33.407 32.500 -0.008 0.000 0.886 209 K HN 0.202 nan 8.250 nan 0.000 0.546 210 K N 1.212 121.573 120.400 -0.066 0.000 2.378 210 K HA 0.492 4.813 4.320 0.002 0.000 0.252 210 K C -1.665 174.834 176.600 -0.168 0.000 0.931 210 K CA -0.450 55.782 56.287 -0.092 0.000 0.794 210 K CB 1.956 34.431 32.500 -0.041 0.000 1.181 210 K HN 0.054 nan 8.250 nan 0.000 0.425 211 A N 3.441 126.082 122.820 -0.299 0.000 2.317 211 A HA 0.634 4.955 4.320 0.002 0.000 0.327 211 A C -1.106 176.271 177.584 -0.345 0.000 1.178 211 A CA -0.517 51.241 52.037 -0.465 0.000 0.817 211 A CB 0.645 18.987 19.000 -1.096 0.000 1.189 211 A HN 0.768 nan 8.150 nan 0.000 0.489 212 E N 0.999 121.059 120.200 -0.233 0.000 2.272 212 E HA 0.497 4.848 4.350 0.002 0.000 0.269 212 E C -1.477 175.053 176.600 -0.116 0.000 0.877 212 E CA -0.526 55.775 56.400 -0.164 0.000 0.755 212 E CB 2.330 32.036 29.700 0.010 0.000 1.192 212 E HN 0.688 nan 8.360 nan 0.000 0.422 213 Q N 2.994 122.696 119.800 -0.163 0.000 2.263 213 Q HA 0.364 4.705 4.340 0.002 0.000 0.266 213 Q C -1.453 174.537 176.000 -0.017 0.000 1.002 213 Q CA -0.814 54.948 55.803 -0.069 0.000 0.790 213 Q CB 2.074 30.832 28.738 0.033 0.000 1.272 213 Q HN 0.558 nan 8.270 nan 0.000 0.435 214 W N 1.448 122.738 121.300 -0.018 0.000 3.032 214 W HA 0.907 5.568 4.660 0.002 0.000 0.335 214 W C -1.876 174.666 176.519 0.038 0.000 1.154 214 W CA -1.091 56.298 57.345 0.073 0.000 1.204 214 W CB 1.076 30.711 29.460 0.292 0.000 1.416 214 W HN 0.691 nan 8.180 nan 0.000 0.521 215 A N 2.420 125.373 122.820 0.222 0.000 2.517 215 A HA 0.725 5.046 4.320 0.002 0.000 0.297 215 A C -0.711 176.986 177.584 0.189 0.000 1.050 215 A CA -0.541 51.508 52.037 0.020 0.000 0.694 215 A CB 1.470 20.405 19.000 -0.108 0.000 1.277 215 A HN 0.758 nan 8.150 nan 0.000 0.400 216 T N -0.529 114.156 114.554 0.218 0.000 2.885 216 T HA 0.839 5.191 4.350 0.002 0.000 0.285 216 T C 0.086 174.837 174.700 0.085 0.000 1.019 216 T CA -0.152 62.059 62.100 0.185 0.000 1.010 216 T CB 1.859 70.906 68.868 0.298 0.000 1.022 216 T HN 1.753 nan 8.240 nan 0.000 0.466 217 G N 1.147 109.941 108.800 -0.011 0.000 2.571 217 G HA2 0.684 4.645 3.960 0.002 0.000 0.304 217 G HA3 0.684 4.645 3.960 0.002 0.000 0.304 217 G C -1.865 173.162 174.900 0.212 0.000 1.314 217 G CA -0.919 44.177 45.100 -0.007 0.000 0.975 217 G HN 0.904 nan 8.290 nan 0.000 0.485 218 L N 1.134 122.572 121.223 0.358 0.000 2.470 218 L HA 0.698 5.039 4.340 0.002 0.000 0.268 218 L C -0.691 176.318 176.870 0.231 0.000 0.964 218 L CA -0.826 54.208 54.840 0.323 0.000 0.839 218 L CB 2.208 44.395 42.059 0.213 0.000 1.276 218 L HN 0.784 nan 8.230 nan 0.000 0.403 219 K N 2.864 123.317 120.400 0.089 0.000 2.502 219 K HA 0.448 4.769 4.320 0.002 0.000 0.257 219 K C -1.983 174.470 176.600 -0.245 0.000 0.938 219 K CA -0.866 55.276 56.287 -0.241 0.000 0.819 219 K CB 2.204 34.264 32.500 -0.734 0.000 1.333 219 K HN 0.343 nan 8.250 nan 0.000 0.434 220 Y N 1.900 121.889 120.300 -0.518 0.000 2.328 220 Y HA 0.372 4.923 4.550 0.002 0.000 0.333 220 Y C -1.586 173.939 175.900 -0.625 0.000 0.958 220 Y CA -0.814 56.880 58.100 -0.677 0.000 1.167 220 Y CB 1.627 39.666 38.460 -0.702 0.000 1.151 220 Y HN 0.840 nan 8.280 nan 0.000 0.470 221 D N 5.296 125.038 120.400 -1.097 0.000 2.454 221 D HA 0.706 5.347 4.640 0.002 0.000 0.247 221 D C -1.476 174.342 176.300 -0.803 0.000 1.129 221 D CA 0.049 53.578 54.000 -0.785 0.000 0.877 221 D CB 0.774 41.304 40.800 -0.451 0.000 1.082 221 D HN 0.843 nan 8.370 nan 0.000 0.537 222 A N 3.334 125.696 122.820 -0.763 0.000 2.574 222 A HA 0.459 4.780 4.320 0.002 0.000 0.298 222 A C -0.086 177.331 177.584 -0.279 0.000 0.987 222 A CA -0.494 51.242 52.037 -0.501 0.000 0.678 222 A CB 0.039 18.719 19.000 -0.533 0.000 1.296 222 A HN 0.571 nan 8.150 nan 0.000 0.420 223 N N 0.890 119.501 118.700 -0.149 0.000 2.815 223 N HA -0.208 4.533 4.740 0.002 0.000 0.249 223 N C 0.322 175.785 175.510 -0.078 0.000 1.114 223 N CA 0.629 53.649 53.050 -0.050 0.000 0.717 223 N CB -0.787 37.738 38.487 0.063 0.000 1.074 223 N HN 0.935 nan 8.380 nan 0.000 0.555 224 N N -1.700 116.880 118.700 -0.199 0.000 2.936 224 N HA -0.178 4.563 4.740 0.002 0.000 0.236 224 N C -0.656 174.649 175.510 -0.341 0.000 0.930 224 N CA 1.562 54.373 53.050 -0.397 0.000 0.966 224 N CB -0.983 37.094 38.487 -0.682 0.000 1.090 224 N HN 0.577 nan 8.380 nan 0.000 0.592 225 I N 0.405 120.930 120.570 -0.076 0.000 2.377 225 I HA 0.274 4.445 4.170 0.002 0.000 0.293 225 I C -0.374 175.750 176.117 0.011 0.000 0.987 225 I CA -0.809 60.546 61.300 0.091 0.000 1.185 225 I CB 1.245 39.382 38.000 0.228 0.000 1.341 225 I HN -0.029 nan 8.210 nan 0.000 0.455 226 Y N 7.316 127.585 120.300 -0.052 0.000 2.363 226 Y HA 0.592 5.143 4.550 0.002 0.000 0.325 226 Y C -1.318 174.572 175.900 -0.016 0.000 0.984 226 Y CA -0.593 57.450 58.100 -0.094 0.000 1.248 226 Y CB 1.048 39.436 38.460 -0.119 0.000 1.116 226 Y HN 0.373 nan 8.280 nan 0.000 0.470 227 L N 5.878 126.920 121.223 -0.300 0.000 2.356 227 L HA 0.948 5.289 4.340 0.002 0.000 0.277 227 L C -0.707 175.985 176.870 -0.296 0.000 0.996 227 L CA -0.952 53.803 54.840 -0.141 0.000 0.822 227 L CB 1.752 43.800 42.059 -0.018 0.000 1.256 227 L HN 0.716 nan 8.230 nan 0.000 0.413 228 A N 2.821 125.581 122.820 -0.100 0.000 2.549 228 A HA 0.956 5.277 4.320 0.002 0.000 0.297 228 A C -1.352 176.294 177.584 0.103 0.000 1.061 228 A CA -0.404 51.611 52.037 -0.036 0.000 0.690 228 A CB 2.053 21.049 19.000 -0.005 0.000 1.287 228 A HN 0.769 nan 8.150 nan 0.000 0.402 229 A N 1.595 124.501 122.820 0.144 0.000 2.455 229 A HA 0.799 5.120 4.320 0.002 0.000 0.300 229 A C -0.895 176.790 177.584 0.169 0.000 1.040 229 A CA -0.595 51.533 52.037 0.150 0.000 0.697 229 A CB 1.212 20.290 19.000 0.131 0.000 1.265 229 A HN 0.841 nan 8.150 nan 0.000 0.407 230 N N 0.025 118.808 118.700 0.139 0.000 2.258 230 N HA 0.603 5.344 4.740 0.002 0.000 0.299 230 N C -1.786 173.801 175.510 0.129 0.000 1.047 230 N CA -0.288 52.825 53.050 0.105 0.000 0.814 230 N CB 2.056 40.564 38.487 0.035 0.000 1.413 230 N HN 0.665 nan 8.380 nan 0.000 0.478 231 Y N 1.002 121.297 120.300 -0.008 0.000 2.373 231 Y HA 0.704 5.255 4.550 0.002 0.000 0.336 231 Y C -0.496 175.285 175.900 -0.199 0.000 0.979 231 Y CA -0.432 57.635 58.100 -0.056 0.000 1.080 231 Y CB 1.482 39.952 38.460 0.017 0.000 1.190 231 Y HN 0.564 nan 8.280 nan 0.000 0.446 232 G N 4.160 112.322 108.800 -1.063 0.000 2.684 232 G HA2 0.624 4.585 3.960 0.002 0.000 0.290 232 G HA3 0.624 4.585 3.960 0.002 0.000 0.290 232 G C -1.872 172.271 174.900 -1.261 0.000 1.425 232 G CA -0.952 43.442 45.100 -1.177 0.000 0.822 232 G HN 0.572 nan 8.290 nan 0.000 0.482 233 E N -1.108 118.296 120.200 -1.326 0.000 2.433 233 E HA 0.721 5.072 4.350 0.002 0.000 0.273 233 E C -0.993 175.329 176.600 -0.463 0.000 0.950 233 E CA -0.970 54.992 56.400 -0.729 0.000 0.796 233 E CB 2.699 32.134 29.700 -0.441 0.000 1.330 233 E HN 0.695 nan 8.360 nan 0.000 0.455 234 T N -0.961 113.479 114.554 -0.191 0.000 2.923 234 T HA 0.576 4.927 4.350 0.002 0.000 0.311 234 T C -0.974 173.717 174.700 -0.015 0.000 1.183 234 T CA -1.179 60.871 62.100 -0.083 0.000 1.020 234 T CB 1.425 70.261 68.868 -0.055 0.000 1.165 234 T HN 0.183 nan 8.240 nan 0.000 0.482 235 R N 2.760 123.254 120.500 -0.010 0.000 2.337 235 R HA 0.443 4.784 4.340 0.002 0.000 0.319 235 R C -0.214 176.051 176.300 -0.058 0.000 0.954 235 R CA -0.741 55.355 56.100 -0.007 0.000 0.840 235 R CB 0.479 30.789 30.300 0.016 0.000 1.164 235 R HN 0.894 nan 8.270 nan 0.000 0.472 236 N N 1.436 120.124 118.700 -0.020 0.000 2.725 236 N HA -0.245 4.496 4.740 0.002 0.000 0.251 236 N C 0.112 175.548 175.510 -0.123 0.000 1.031 236 N CA 1.208 54.236 53.050 -0.037 0.000 0.720 236 N CB -0.819 37.610 38.487 -0.095 0.000 0.930 236 N HN 0.769 nan 8.380 nan 0.000 0.543 237 A N -1.573 121.265 122.820 0.029 0.000 1.937 237 A HA 0.169 4.490 4.320 0.002 0.000 0.198 237 A C 0.772 178.566 177.584 0.350 0.000 1.635 237 A CA 0.471 52.579 52.037 0.118 0.000 1.111 237 A CB 0.304 19.303 19.000 -0.002 0.000 1.165 237 A HN 0.189 nan 8.150 nan 0.000 0.460 238 T N 4.506 119.173 114.554 0.189 0.000 2.752 238 T HA 0.392 4.743 4.350 0.002 0.000 0.295 238 T C -2.688 171.972 174.700 -0.067 0.000 0.923 238 T CA -0.695 61.406 62.100 0.003 0.000 1.112 238 T CB 0.847 69.709 68.868 -0.010 0.000 0.884 238 T HN 0.238 nan 8.240 nan 0.000 0.525 239 P HA 0.333 nan 4.420 nan 0.000 0.276 239 P C -0.516 176.535 177.300 -0.415 0.000 1.235 239 P CA -0.342 62.417 63.100 -0.567 0.000 0.772 239 P CB 0.390 31.724 31.700 -0.610 0.000 0.871 240 I N -0.626 119.736 120.570 -0.345 0.000 2.934 240 I HA 0.697 4.868 4.170 0.002 0.000 0.306 240 I C -0.998 174.998 176.117 -0.201 0.000 1.110 240 I CA -0.879 60.292 61.300 -0.214 0.000 1.019 240 I CB 2.653 40.575 38.000 -0.129 0.000 1.227 240 I HN 0.045 nan 8.210 nan 0.000 0.434 241 T N 2.463 116.922 114.554 -0.157 0.000 2.881 241 T HA 0.285 4.636 4.350 0.002 0.000 0.290 241 T C -0.585 174.035 174.700 -0.134 0.000 1.000 241 T CA -0.440 61.574 62.100 -0.145 0.000 0.978 241 T CB 1.157 69.936 68.868 -0.147 0.000 0.997 241 T HN 0.655 nan 8.240 nan 0.000 0.443 242 N N 2.397 121.030 118.700 -0.111 0.000 2.521 242 N HA 0.149 4.890 4.740 0.002 0.000 0.236 242 N C 0.915 176.330 175.510 -0.159 0.000 1.067 242 N CA -0.354 52.629 53.050 -0.112 0.000 0.939 242 N CB 0.546 39.017 38.487 -0.027 0.000 1.201 242 N HN 0.484 nan 8.380 nan 0.000 0.511 243 K N 1.952 122.166 120.400 -0.311 0.000 2.360 243 K HA -0.081 4.240 4.320 0.002 0.000 0.201 243 K C 0.582 177.038 176.600 -0.240 0.000 1.046 243 K CA 1.104 57.201 56.287 -0.317 0.000 0.945 243 K CB 0.031 32.288 32.500 -0.405 0.000 0.750 243 K HN 0.399 nan 8.250 nan 0.000 0.464 244 F N 0.291 120.232 119.950 -0.015 0.000 2.147 244 F HA -0.088 4.440 4.527 0.002 0.000 0.291 244 F C 2.710 178.503 175.800 -0.011 0.000 1.093 244 F CA 1.191 59.185 58.000 -0.010 0.000 1.263 244 F CB -1.058 37.938 39.000 -0.007 0.000 1.036 244 F HN 0.009 nan 8.300 nan 0.000 0.481 245 T N -3.181 111.475 114.554 0.170 0.000 3.107 245 T HA 0.114 4.465 4.350 0.002 0.000 0.249 245 T C 0.359 175.081 174.700 0.037 0.000 1.096 245 T CA 0.150 62.303 62.100 0.088 0.000 1.012 245 T CB -1.174 67.737 68.868 0.071 0.000 0.977 245 T HN 0.332 nan 8.240 nan 0.000 0.527 246 N N 1.101 119.809 118.700 0.014 0.000 2.725 246 N HA -0.131 4.610 4.740 0.002 0.000 0.251 246 N C -0.988 174.507 175.510 -0.025 0.000 1.031 246 N CA 0.677 53.716 53.050 -0.019 0.000 0.720 246 N CB -1.203 37.278 38.487 -0.011 0.000 0.930 246 N HN 0.459 nan 8.380 nan 0.000 0.543 247 T N 0.101 114.638 114.554 -0.029 0.000 2.902 247 T HA 0.599 4.950 4.350 0.002 0.000 0.283 247 T C 0.123 174.784 174.700 -0.065 0.000 1.009 247 T CA -0.412 61.668 62.100 -0.033 0.000 1.051 247 T CB 1.741 70.600 68.868 -0.015 0.000 0.999 247 T HN 0.042 nan 8.240 nan 0.000 0.474 248 S N 0.341 115.996 115.700 -0.074 0.000 2.570 248 S HA 0.945 5.416 4.470 0.002 0.000 0.286 248 S C 0.259 174.779 174.600 -0.133 0.000 1.099 248 S CA -0.441 57.684 58.200 -0.125 0.000 0.913 248 S CB 2.095 65.214 63.200 -0.135 0.000 1.085 248 S HN 1.161 nan 8.310 nan 0.000 0.480 249 G N 0.882 109.533 108.800 -0.248 0.000 2.512 249 G HA2 0.427 4.388 3.960 0.002 0.000 0.181 249 G HA3 0.427 4.388 3.960 0.002 0.000 0.181 249 G C -2.272 172.298 174.900 -0.551 0.000 1.173 249 G CA -0.592 44.358 45.100 -0.250 0.000 0.988 249 G HN 0.479 nan 8.290 nan 0.000 0.485 250 F N 0.859 120.788 119.950 -0.034 0.000 2.588 250 F HA 0.761 5.290 4.527 0.002 0.000 0.314 250 F C 0.571 176.352 175.800 -0.032 0.000 1.069 250 F CA -0.377 57.600 58.000 -0.039 0.000 0.931 250 F CB 2.440 41.436 39.000 -0.007 0.000 1.260 250 F HN 0.701 nan 8.300 nan 0.000 0.465 251 A N 2.189 125.087 122.820 0.131 0.000 2.347 251 A HA 0.250 4.571 4.320 0.002 0.000 0.287 251 A C 1.097 178.727 177.584 0.076 0.000 1.199 251 A CA -0.459 51.619 52.037 0.069 0.000 0.851 251 A CB -0.126 18.891 19.000 0.028 0.000 1.118 251 A HN 0.863 nan 8.150 nan 0.000 0.525 252 N N 0.866 119.603 118.700 0.062 0.000 2.096 252 N HA -0.147 4.595 4.740 0.002 0.000 0.195 252 N C 0.418 175.950 175.510 0.037 0.000 1.017 252 N CA 1.440 54.518 53.050 0.047 0.000 0.870 252 N CB 0.012 38.523 38.487 0.040 0.000 1.024 252 N HN 0.603 nan 8.380 nan 0.000 0.434 253 K N 0.275 120.695 120.400 0.033 0.000 2.543 253 K HA 0.214 4.535 4.320 0.002 0.000 0.255 253 K C -1.362 175.243 176.600 0.009 0.000 0.934 253 K CA -0.248 56.054 56.287 0.026 0.000 0.810 253 K CB 1.706 34.229 32.500 0.039 0.000 1.315 253 K HN 0.136 nan 8.250 nan 0.000 0.433 254 T N 0.146 114.689 114.554 -0.019 0.000 2.909 254 T HA 0.604 4.955 4.350 0.002 0.000 0.299 254 T C -0.912 173.721 174.700 -0.112 0.000 1.073 254 T CA -0.777 61.294 62.100 -0.048 0.000 0.999 254 T CB 1.813 70.655 68.868 -0.044 0.000 1.098 254 T HN 0.426 nan 8.240 nan 0.000 0.477 255 Q N 1.600 121.330 119.800 -0.117 0.000 2.330 255 Q HA 0.512 4.853 4.340 0.002 0.000 0.269 255 Q C -1.526 174.327 176.000 -0.246 0.000 1.022 255 Q CA -0.946 54.730 55.803 -0.210 0.000 0.796 255 Q CB 1.898 30.614 28.738 -0.036 0.000 1.271 255 Q HN 0.636 nan 8.270 nan 0.000 0.450 256 D N 1.850 121.981 120.400 -0.449 0.000 2.505 256 D HA 0.458 5.099 4.640 0.002 0.000 0.249 256 D C -1.019 175.109 176.300 -0.286 0.000 1.082 256 D CA -0.422 53.387 54.000 -0.319 0.000 0.839 256 D CB 2.410 43.039 40.800 -0.285 0.000 1.317 256 D HN 0.120 nan 8.370 nan 0.000 0.497 257 V N 2.908 122.751 119.914 -0.118 0.000 2.482 257 V HA 0.339 4.460 4.120 0.002 0.000 0.295 257 V C -0.852 175.223 176.094 -0.032 0.000 1.026 257 V CA -0.749 61.566 62.300 0.025 0.000 0.856 257 V CB 1.797 33.720 31.823 0.167 0.000 1.001 257 V HN 0.356 nan 8.190 nan 0.000 0.424 258 L N 6.221 127.449 121.223 0.009 0.000 2.341 258 L HA 0.682 5.023 4.340 0.002 0.000 0.278 258 L C -0.537 176.388 176.870 0.093 0.000 1.005 258 L CA -0.366 54.474 54.840 0.000 0.000 0.818 258 L CB 1.713 43.766 42.059 -0.011 0.000 1.259 258 L HN 0.500 nan 8.230 nan 0.000 0.418 259 L N 3.890 125.187 121.223 0.122 0.000 2.409 259 L HA 0.747 5.088 4.340 0.002 0.000 0.272 259 L C -0.750 176.219 176.870 0.165 0.000 0.980 259 L CA -0.685 54.252 54.840 0.162 0.000 0.826 259 L CB 2.588 44.767 42.059 0.201 0.000 1.268 259 L HN 0.204 nan 8.230 nan 0.000 0.407 260 V N 1.883 121.896 119.914 0.164 0.000 2.709 260 V HA 0.825 4.946 4.120 0.002 0.000 0.308 260 V C -0.478 175.727 176.094 0.184 0.000 1.062 260 V CA -0.519 61.891 62.300 0.183 0.000 0.901 260 V CB 1.976 33.924 31.823 0.208 0.000 1.003 260 V HN 0.817 nan 8.190 nan 0.000 0.425 261 A N 4.424 127.351 122.820 0.177 0.000 2.385 261 A HA 0.848 5.169 4.320 0.002 0.000 0.290 261 A C -0.821 176.866 177.584 0.172 0.000 1.094 261 A CA -0.507 51.629 52.037 0.165 0.000 0.729 261 A CB 1.326 20.404 19.000 0.130 0.000 1.194 261 A HN 0.787 nan 8.150 nan 0.000 0.442 262 Q N 0.334 120.251 119.800 0.195 0.000 2.423 262 Q HA 0.611 4.952 4.340 0.002 0.000 0.278 262 Q C -1.928 174.185 176.000 0.189 0.000 1.097 262 Q CA -0.700 55.204 55.803 0.167 0.000 0.809 262 Q CB 3.059 31.862 28.738 0.107 0.000 1.391 262 Q HN 0.731 nan 8.270 nan 0.000 0.428 263 Y N 0.832 121.129 120.300 -0.005 0.000 2.421 263 Y HA 0.314 4.865 4.550 0.002 0.000 0.339 263 Y C -1.307 174.504 175.900 -0.149 0.000 0.996 263 Y CA -0.737 57.294 58.100 -0.115 0.000 1.046 263 Y CB 2.038 40.365 38.460 -0.222 0.000 1.226 263 Y HN 0.522 nan 8.280 nan 0.000 0.445 264 Q N 5.631 124.937 119.800 -0.823 0.000 2.465 264 Q HA 0.372 4.713 4.340 0.002 0.000 0.237 264 Q C -1.699 173.898 176.000 -0.672 0.000 1.051 264 Q CA -0.209 55.262 55.803 -0.554 0.000 0.874 264 Q CB -0.095 28.394 28.738 -0.415 0.000 1.207 264 Q HN 0.559 nan 8.270 nan 0.000 0.508 265 F N 1.498 121.293 119.950 -0.259 0.000 2.490 265 F HA 0.031 4.559 4.527 0.002 0.000 0.336 265 F C 1.389 177.118 175.800 -0.118 0.000 1.178 265 F CA 0.354 58.332 58.000 -0.035 0.000 1.301 265 F CB 0.715 39.790 39.000 0.126 0.000 1.175 265 F HN 0.567 nan 8.300 nan 0.000 0.593 266 D N 1.113 121.708 120.400 0.324 0.000 2.183 266 D HA -0.147 4.494 4.640 0.002 0.000 0.203 266 D C 1.887 178.299 176.300 0.187 0.000 0.969 266 D CA 1.246 55.356 54.000 0.183 0.000 0.842 266 D CB -0.232 40.692 40.800 0.207 0.000 0.957 266 D HN 0.458 nan 8.370 nan 0.000 0.484 267 F N -0.927 119.099 119.950 0.127 0.000 2.802 267 F HA 0.353 4.881 4.527 0.002 0.000 0.300 267 F C 1.455 177.285 175.800 0.050 0.000 1.168 267 F CA 0.449 58.510 58.000 0.102 0.000 1.433 267 F CB -0.339 38.737 39.000 0.127 0.000 1.115 267 F HN -0.019 nan 8.300 nan 0.000 0.582 268 G N 0.346 108.841 108.800 -0.508 0.000 2.192 268 G HA2 -0.170 3.791 3.960 0.002 0.000 0.193 268 G HA3 -0.170 3.791 3.960 0.002 0.000 0.193 268 G C -0.474 174.061 174.900 -0.608 0.000 0.999 268 G CA -0.181 44.578 45.100 -0.569 0.000 0.659 268 G HN 0.497 nan 8.290 nan 0.000 0.503 269 L N 1.301 122.108 121.223 -0.694 0.000 2.312 269 L HA 0.833 5.174 4.340 0.002 0.000 0.281 269 L C 0.544 177.435 176.870 0.036 0.000 1.070 269 L CA -0.770 53.929 54.840 -0.235 0.000 0.805 269 L CB 1.085 42.993 42.059 -0.251 0.000 1.174 269 L HN 0.225 nan 8.230 nan 0.000 0.434 270 R N 6.770 127.336 120.500 0.111 0.000 2.513 270 R HA 0.448 4.789 4.340 0.002 0.000 0.283 270 R C -2.775 173.620 176.300 0.159 0.000 1.535 270 R CA -1.592 54.593 56.100 0.142 0.000 1.315 270 R CB 0.964 31.353 30.300 0.149 0.000 1.163 270 R HN 0.443 nan 8.270 nan 0.000 0.573 271 P HA 0.016 nan 4.420 nan 0.000 0.269 271 P C -0.854 176.547 177.300 0.168 0.000 1.209 271 P CA 0.001 63.227 63.100 0.211 0.000 0.776 271 P CB 1.576 33.448 31.700 0.286 0.000 0.876 272 S N 2.524 118.310 115.700 0.144 0.000 2.614 272 S HA 0.584 5.055 4.470 0.002 0.000 0.288 272 S C -1.012 173.675 174.600 0.145 0.000 1.137 272 S CA -0.680 57.597 58.200 0.129 0.000 0.992 272 S CB 0.212 63.467 63.200 0.091 0.000 1.026 272 S HN 0.156 nan 8.310 nan 0.000 0.486 273 I N 3.732 124.395 120.570 0.154 0.000 2.436 273 I HA 0.759 4.930 4.170 0.002 0.000 0.289 273 I C 0.090 176.322 176.117 0.192 0.000 1.010 273 I CA -0.512 60.891 61.300 0.172 0.000 1.098 273 I CB 1.098 39.192 38.000 0.158 0.000 1.266 273 I HN 0.824 nan 8.210 nan 0.000 0.434 274 A N 6.277 129.235 122.820 0.230 0.000 2.549 274 A HA 0.742 5.063 4.320 0.002 0.000 0.297 274 A C -2.118 175.638 177.584 0.288 0.000 1.061 274 A CA -0.529 51.649 52.037 0.236 0.000 0.690 274 A CB 1.974 21.096 19.000 0.204 0.000 1.287 274 A HN 0.585 nan 8.150 nan 0.000 0.402 275 Y N 0.653 120.975 120.300 0.036 0.000 2.406 275 Y HA 0.699 5.250 4.550 0.002 0.000 0.340 275 Y C -0.677 175.032 175.900 -0.318 0.000 0.975 275 Y CA -0.164 57.822 58.100 -0.189 0.000 1.056 275 Y CB 2.324 40.687 38.460 -0.161 0.000 1.210 275 Y HN 0.628 nan 8.280 nan 0.000 0.448 276 T N 7.019 120.774 114.554 -1.331 0.000 2.928 276 T HA 0.384 4.735 4.350 0.002 0.000 0.296 276 T C -1.603 172.336 174.700 -1.267 0.000 1.000 276 T CA -0.911 60.503 62.100 -1.143 0.000 0.989 276 T CB 1.069 69.283 68.868 -1.091 0.000 1.005 276 T HN 0.574 nan 8.240 nan 0.000 0.442 277 K N 1.985 121.905 120.400 -0.800 0.000 2.565 277 K HA 0.568 4.889 4.320 0.002 0.000 0.249 277 K C -1.328 175.115 176.600 -0.263 0.000 0.958 277 K CA -0.508 55.472 56.287 -0.511 0.000 0.806 277 K CB 1.528 33.806 32.500 -0.371 0.000 1.194 277 K HN 0.544 nan 8.250 nan 0.000 0.434 278 S N 4.598 120.179 115.700 -0.199 0.000 2.640 278 S HA 0.354 4.825 4.470 0.002 0.000 0.320 278 S C -1.339 173.218 174.600 -0.070 0.000 1.097 278 S CA -0.853 57.276 58.200 -0.119 0.000 1.092 278 S CB 0.372 63.521 63.200 -0.084 0.000 0.988 278 S HN 0.616 nan 8.310 nan 0.000 0.470 279 K N 2.997 123.365 120.400 -0.052 0.000 2.221 279 K HA 0.830 5.151 4.320 0.002 0.000 0.258 279 K C -0.514 176.077 176.600 -0.015 0.000 0.944 279 K CA -0.909 55.364 56.287 -0.023 0.000 0.823 279 K CB 1.766 34.262 32.500 -0.005 0.000 1.113 279 K HN 0.426 nan 8.250 nan 0.000 0.431 280 A N 3.308 126.126 122.820 -0.004 0.000 2.306 280 A HA 0.435 4.756 4.320 0.002 0.000 0.314 280 A C -0.846 176.746 177.584 0.013 0.000 1.164 280 A CA -0.805 51.234 52.037 0.003 0.000 0.822 280 A CB 0.618 19.620 19.000 0.003 0.000 1.130 280 A HN 0.782 nan 8.150 nan 0.000 0.496 281 K N 1.235 121.647 120.400 0.019 0.000 2.324 281 K HA 0.457 4.778 4.320 0.002 0.000 0.253 281 K C -1.272 175.345 176.600 0.029 0.000 0.932 281 K CA -0.695 55.608 56.287 0.027 0.000 0.799 281 K CB 1.452 33.972 32.500 0.034 0.000 1.154 281 K HN 0.677 nan 8.250 nan 0.000 0.425 282 D N 0.089 120.507 120.400 0.030 0.000 3.091 282 D HA -0.128 4.513 4.640 0.002 0.000 0.216 282 D C -0.354 175.964 176.300 0.030 0.000 1.129 282 D CA 0.577 54.595 54.000 0.030 0.000 0.913 282 D CB -1.582 39.237 40.800 0.032 0.000 1.101 282 D HN 0.196 nan 8.370 nan 0.000 0.426 283 V N 2.481 122.411 119.914 0.027 0.000 2.442 283 V HA -0.099 4.022 4.120 0.002 0.000 0.272 283 V C 1.259 177.370 176.094 0.028 0.000 0.989 283 V CA 0.115 62.431 62.300 0.026 0.000 1.123 283 V CB -0.014 31.821 31.823 0.021 0.000 1.008 283 V HN 0.127 nan 8.190 nan 0.000 0.469 284 E N 5.070 125.287 120.200 0.029 0.000 3.288 284 E HA -0.084 4.268 4.350 0.002 0.000 0.237 284 E C 1.244 177.860 176.600 0.028 0.000 0.958 284 E CA 0.917 57.333 56.400 0.028 0.000 0.947 284 E CB -0.647 29.070 29.700 0.028 0.000 0.896 284 E HN 1.037 nan 8.360 nan 0.000 0.566 285 G N 3.202 112.018 108.800 0.027 0.000 2.659 285 G HA2 -0.349 3.612 3.960 0.002 0.000 0.212 285 G HA3 -0.349 3.612 3.960 0.002 0.000 0.212 285 G C 0.803 175.722 174.900 0.031 0.000 1.226 285 G CA 0.068 45.185 45.100 0.028 0.000 0.739 285 G HN 0.432 nan 8.290 nan 0.000 0.528 286 I N 2.270 122.862 120.570 0.036 0.000 2.286 286 I HA 0.404 4.575 4.170 0.002 0.000 0.245 286 I C 2.489 178.626 176.117 0.034 0.000 1.104 286 I CA 2.519 63.844 61.300 0.041 0.000 1.397 286 I CB -0.767 37.261 38.000 0.046 0.000 1.072 286 I HN 1.648 nan 8.210 nan 0.000 0.417 287 G N -0.119 108.699 108.800 0.031 0.000 3.298 287 G HA2 -0.231 3.730 3.960 0.002 0.000 0.260 287 G HA3 -0.231 3.730 3.960 0.002 0.000 0.260 287 G C -0.571 174.346 174.900 0.028 0.000 1.681 287 G CA 0.013 45.130 45.100 0.029 0.000 1.094 287 G HN 0.273 nan 8.290 nan 0.000 0.575 288 D N 0.885 121.302 120.400 0.029 0.000 2.344 288 D HA 0.627 5.268 4.640 0.002 0.000 0.239 288 D C -0.172 176.144 176.300 0.027 0.000 1.064 288 D CA 0.051 54.068 54.000 0.027 0.000 0.829 288 D CB 1.918 42.736 40.800 0.029 0.000 1.129 288 D HN 0.622 nan 8.370 nan 0.000 0.506 289 V N 1.559 121.486 119.914 0.021 0.000 2.760 289 V HA 0.343 4.464 4.120 0.002 0.000 0.309 289 V C -0.608 175.491 176.094 0.010 0.000 1.077 289 V CA -1.106 61.206 62.300 0.020 0.000 0.910 289 V CB 2.337 34.173 31.823 0.020 0.000 1.008 289 V HN 0.307 nan 8.190 nan 0.000 0.424 290 D N 2.844 123.249 120.400 0.008 0.000 2.312 290 D HA 0.417 5.058 4.640 0.002 0.000 0.252 290 D C 0.869 177.165 176.300 -0.007 0.000 1.150 290 D CA -0.043 53.954 54.000 -0.006 0.000 0.870 290 D CB 1.856 42.649 40.800 -0.011 0.000 1.153 290 D HN 0.416 nan 8.370 nan 0.000 0.457 291 L N 1.153 122.369 121.223 -0.011 0.000 2.221 291 L HA 0.152 4.493 4.340 0.002 0.000 0.202 291 L C 0.434 177.313 176.870 0.016 0.000 1.074 291 L CA 0.512 55.355 54.840 0.004 0.000 0.795 291 L CB 0.148 42.220 42.059 0.021 0.000 0.960 291 L HN 0.128 nan 8.230 nan 0.000 0.458 292 V N 0.042 119.944 119.914 -0.019 0.000 2.760 292 V HA 0.496 4.617 4.120 0.002 0.000 0.309 292 V C -1.196 174.792 176.094 -0.176 0.000 1.077 292 V CA -0.697 61.584 62.300 -0.031 0.000 0.910 292 V CB 2.003 33.808 31.823 -0.030 0.000 1.008 292 V HN 0.235 nan 8.190 nan 0.000 0.424 293 N N 3.396 121.977 118.700 -0.198 0.000 2.839 293 N HA 0.467 5.208 4.740 0.002 0.000 0.258 293 N C -1.704 173.632 175.510 -0.290 0.000 1.150 293 N CA -0.393 52.444 53.050 -0.356 0.000 0.957 293 N CB 1.714 40.090 38.487 -0.184 0.000 1.560 293 N HN 0.739 nan 8.380 nan 0.000 0.588 294 Y N 0.868 120.865 120.300 -0.505 0.000 2.662 294 Y HA 0.648 5.199 4.550 0.002 0.000 0.334 294 Y C -2.083 173.494 175.900 -0.538 0.000 1.185 294 Y CA -1.479 56.360 58.100 -0.435 0.000 1.074 294 Y CB 0.440 38.620 38.460 -0.466 0.000 1.330 294 Y HN 0.123 nan 8.280 nan 0.000 0.458 295 F N 1.889 121.966 119.950 0.211 0.000 2.443 295 F HA 0.543 5.071 4.527 0.002 0.000 0.335 295 F C 0.171 176.050 175.800 0.131 0.000 1.104 295 F CA -0.592 57.537 58.000 0.215 0.000 1.013 295 F CB 1.841 40.930 39.000 0.149 0.000 1.136 295 F HN 0.557 nan 8.300 nan 0.000 0.470 296 E N 3.019 123.416 120.200 0.328 0.000 2.191 296 E HA 0.481 4.832 4.350 0.002 0.000 0.263 296 E C -1.845 174.854 176.600 0.165 0.000 0.881 296 E CA -0.452 56.032 56.400 0.141 0.000 0.757 296 E CB 2.046 31.833 29.700 0.144 0.000 1.147 296 E HN 0.432 nan 8.360 nan 0.000 0.414 297 V N 3.485 123.482 119.914 0.139 0.000 2.444 297 V HA 0.807 4.928 4.120 0.002 0.000 0.294 297 V C 0.331 176.545 176.094 0.200 0.000 1.022 297 V CA -0.247 62.161 62.300 0.180 0.000 0.850 297 V CB 1.487 33.432 31.823 0.204 0.000 0.992 297 V HN 0.748 nan 8.190 nan 0.000 0.426 298 G N 3.040 111.939 108.800 0.166 0.000 2.608 298 G HA2 0.872 4.833 3.960 0.002 0.000 0.291 298 G HA3 0.872 4.833 3.960 0.002 0.000 0.291 298 G C -1.581 173.397 174.900 0.129 0.000 1.425 298 G CA -0.070 45.123 45.100 0.155 0.000 0.787 298 G HN 1.162 nan 8.290 nan 0.000 0.484 299 A N -0.335 122.557 122.820 0.120 0.000 2.517 299 A HA 0.833 5.154 4.320 0.002 0.000 0.297 299 A C -0.507 177.125 177.584 0.081 0.000 1.050 299 A CA -0.461 51.638 52.037 0.104 0.000 0.694 299 A CB 1.658 20.730 19.000 0.119 0.000 1.277 299 A HN 0.958 nan 8.150 nan 0.000 0.400 300 T N 1.609 116.170 114.554 0.011 0.000 2.824 300 T HA 0.519 4.870 4.350 0.002 0.000 0.280 300 T C -1.163 173.403 174.700 -0.223 0.000 0.995 300 T CA 0.078 62.101 62.100 -0.128 0.000 1.009 300 T CB 0.732 69.396 68.868 -0.338 0.000 0.955 300 T HN 0.521 nan 8.240 nan 0.000 0.452 301 Y N 3.008 123.062 120.300 -0.410 0.000 2.334 301 Y HA 0.475 5.026 4.550 0.002 0.000 0.336 301 Y C -1.426 174.105 175.900 -0.614 0.000 0.960 301 Y CA -1.288 56.542 58.100 -0.449 0.000 1.164 301 Y CB 0.628 38.846 38.460 -0.403 0.000 1.155 301 Y HN 0.621 nan 8.280 nan 0.000 0.478 302 Y N 7.214 127.009 120.300 -0.842 0.000 2.454 302 Y HA 0.199 4.750 4.550 0.002 0.000 0.345 302 Y C 0.327 175.791 175.900 -0.727 0.000 0.970 302 Y CA -0.570 57.185 58.100 -0.576 0.000 1.204 302 Y CB 0.207 38.457 38.460 -0.350 0.000 1.122 302 Y HN 0.685 nan 8.280 nan 0.000 0.514 303 F N 1.380 121.264 119.950 -0.109 0.000 2.171 303 F HA -0.200 4.328 4.527 0.002 0.000 0.300 303 F C 0.840 176.647 175.800 0.011 0.000 1.090 303 F CA 1.169 59.182 58.000 0.021 0.000 1.293 303 F CB -0.248 38.837 39.000 0.142 0.000 1.013 303 F HN 0.607 nan 8.300 nan 0.000 0.486 304 N N -1.441 117.381 118.700 0.203 0.000 3.593 304 N HA 0.061 4.802 4.740 0.002 0.000 0.357 304 N C -0.053 175.506 175.510 0.082 0.000 1.518 304 N CA -0.391 52.721 53.050 0.104 0.000 0.823 304 N CB -0.030 38.521 38.487 0.107 0.000 2.346 304 N HN -0.063 nan 8.380 nan 0.000 0.521 305 K N -0.903 119.515 120.400 0.030 0.000 2.459 305 K HA 0.278 4.599 4.320 0.002 0.000 0.193 305 K C 0.113 176.714 176.600 0.002 0.000 1.030 305 K CA 0.959 57.242 56.287 -0.006 0.000 1.026 305 K CB -0.255 32.223 32.500 -0.036 0.000 0.809 305 K HN 0.439 nan 8.250 nan 0.000 0.504 306 N N -0.595 118.115 118.700 0.017 0.000 2.510 306 N HA 0.103 4.844 4.740 0.002 0.000 0.186 306 N C -0.132 175.346 175.510 -0.053 0.000 1.051 306 N CA -0.163 52.837 53.050 -0.084 0.000 0.877 306 N CB 0.337 38.777 38.487 -0.078 0.000 1.183 306 N HN 0.027 nan 8.380 nan 0.000 0.443 307 M N 0.550 120.230 119.600 0.133 0.000 2.705 307 M HA 0.493 4.974 4.480 0.002 0.000 0.311 307 M C -1.327 175.181 176.300 0.347 0.000 1.214 307 M CA -0.583 54.872 55.300 0.259 0.000 0.920 307 M CB 1.757 34.534 32.600 0.294 0.000 1.687 307 M HN 0.108 nan 8.290 nan 0.000 0.481 308 S N 0.002 115.935 115.700 0.389 0.000 2.712 308 S HA 0.665 5.136 4.470 0.002 0.000 0.279 308 S C -1.065 173.639 174.600 0.174 0.000 1.025 308 S CA -0.467 57.848 58.200 0.191 0.000 0.861 308 S CB 0.284 63.430 63.200 -0.090 0.000 1.091 308 S HN 1.146 nan 8.310 nan 0.000 0.457 309 T N -0.726 113.866 114.554 0.063 0.000 2.865 309 T HA 0.909 5.260 4.350 0.002 0.000 0.294 309 T C -1.202 173.497 174.700 -0.003 0.000 1.119 309 T CA -0.712 61.385 62.100 -0.005 0.000 1.007 309 T CB 1.448 70.352 68.868 0.060 0.000 1.225 309 T HN 2.081 nan 8.240 nan 0.000 0.515 310 Y N -1.923 118.364 120.300 -0.021 0.000 2.592 310 Y HA 0.734 5.285 4.550 0.002 0.000 0.334 310 Y C -2.006 173.902 175.900 0.013 0.000 1.136 310 Y CA -1.650 56.428 58.100 -0.036 0.000 1.042 310 Y CB 0.777 39.189 38.460 -0.080 0.000 1.325 310 Y HN 0.558 nan 8.280 nan 0.000 0.457 311 V N 2.578 122.634 119.914 0.237 0.000 2.444 311 V HA 0.407 4.528 4.120 0.002 0.000 0.294 311 V C -1.248 174.993 176.094 0.245 0.000 1.022 311 V CA -0.384 62.039 62.300 0.205 0.000 0.850 311 V CB 1.408 33.299 31.823 0.114 0.000 0.992 311 V HN 0.799 nan 8.190 nan 0.000 0.426 312 D N 3.200 123.761 120.400 0.268 0.000 2.408 312 D HA 0.376 5.017 4.640 0.002 0.000 0.243 312 D C -1.528 174.986 176.300 0.357 0.000 1.075 312 D CA -0.241 53.896 54.000 0.228 0.000 0.832 312 D CB 1.435 42.264 40.800 0.049 0.000 1.162 312 D HN 0.432 nan 8.370 nan 0.000 0.515 313 Y N 5.350 125.736 120.300 0.145 0.000 2.326 313 Y HA 0.417 4.968 4.550 0.002 0.000 0.331 313 Y C -1.250 174.650 175.900 -0.000 0.000 0.962 313 Y CA -1.278 56.879 58.100 0.095 0.000 1.167 313 Y CB 0.650 39.155 38.460 0.075 0.000 1.148 313 Y HN 0.238 nan 8.280 nan 0.000 0.463 314 I N 8.320 128.621 120.570 -0.448 0.000 2.312 314 I HA 0.261 4.432 4.170 0.002 0.000 0.290 314 I C -0.140 175.505 176.117 -0.786 0.000 1.008 314 I CA -0.662 60.191 61.300 -0.744 0.000 1.226 314 I CB 1.005 38.310 38.000 -1.159 0.000 1.371 314 I HN 0.600 nan 8.210 nan 0.000 0.468 315 I N 6.021 126.246 120.570 -0.576 0.000 2.256 315 I HA 0.119 4.290 4.170 0.002 0.000 0.294 315 I C 0.657 176.707 176.117 -0.111 0.000 1.127 315 I CA -0.342 60.759 61.300 -0.332 0.000 1.247 315 I CB -0.146 37.772 38.000 -0.137 0.000 1.460 315 I HN 0.429 nan 8.210 nan 0.000 0.511 316 N N 5.189 123.807 118.700 -0.136 0.000 2.438 316 N HA -0.009 4.732 4.740 0.002 0.000 0.267 316 N C 0.818 176.348 175.510 0.033 0.000 1.222 316 N CA 0.264 53.281 53.050 -0.055 0.000 0.930 316 N CB 0.868 39.330 38.487 -0.041 0.000 1.083 316 N HN 0.401 nan 8.380 nan 0.000 0.476 317 Q N 2.361 122.192 119.800 0.050 0.000 2.403 317 Q HA 0.173 4.514 4.340 0.002 0.000 0.203 317 Q C 0.111 176.139 176.000 0.047 0.000 0.932 317 Q CA 0.031 55.879 55.803 0.074 0.000 0.945 317 Q CB 0.395 29.174 28.738 0.068 0.000 1.045 317 Q HN 0.586 nan 8.270 nan 0.000 0.511 318 I N 3.009 123.601 120.570 0.036 0.000 2.588 318 I HA -0.017 4.154 4.170 0.002 0.000 0.283 318 I C 0.796 176.942 176.117 0.048 0.000 1.119 318 I CA -0.084 61.239 61.300 0.038 0.000 1.419 318 I CB 0.466 38.492 38.000 0.043 0.000 1.394 318 I HN 0.135 nan 8.210 nan 0.000 0.562 319 D N 3.555 123.984 120.400 0.050 0.000 2.440 319 D HA 0.125 4.766 4.640 0.002 0.000 0.258 319 D C 0.681 177.015 176.300 0.058 0.000 1.092 319 D CA -0.437 53.595 54.000 0.053 0.000 1.016 319 D CB 1.143 41.975 40.800 0.052 0.000 1.141 319 D HN 0.460 nan 8.370 nan 0.000 0.552 320 S N -0.973 114.763 115.700 0.060 0.000 2.603 320 S HA -0.092 4.379 4.470 0.002 0.000 0.229 320 S C 0.473 175.124 174.600 0.086 0.000 0.972 320 S CA 0.265 58.507 58.200 0.069 0.000 0.935 320 S CB -0.167 63.070 63.200 0.062 0.000 0.769 320 S HN 0.392 nan 8.310 nan 0.000 0.536 321 D N 1.943 122.390 120.400 0.077 0.000 2.342 321 D HA 0.136 4.777 4.640 0.002 0.000 0.221 321 D C 0.078 176.441 176.300 0.105 0.000 1.101 321 D CA -0.094 53.955 54.000 0.083 0.000 0.837 321 D CB -0.418 40.416 40.800 0.057 0.000 0.938 321 D HN 0.402 nan 8.370 nan 0.000 0.508 322 N N 1.808 120.572 118.700 0.106 0.000 2.411 322 N HA -0.100 4.641 4.740 0.002 0.000 0.261 322 N C 1.065 176.670 175.510 0.159 0.000 1.248 322 N CA 0.203 53.311 53.050 0.095 0.000 0.885 322 N CB 0.723 39.242 38.487 0.054 0.000 1.062 322 N HN -0.136 nan 8.380 nan 0.000 0.471 323 K N 3.763 124.245 120.400 0.136 0.000 2.362 323 K HA -0.026 4.295 4.320 0.002 0.000 0.200 323 K C 1.329 178.048 176.600 0.197 0.000 1.046 323 K CA 0.693 57.098 56.287 0.196 0.000 0.952 323 K CB 0.187 32.757 32.500 0.116 0.000 0.753 323 K HN 0.629 nan 8.250 nan 0.000 0.466 324 L N -1.012 120.233 121.223 0.037 0.000 2.590 324 L HA 0.139 4.480 4.340 0.002 0.000 0.227 324 L C 0.971 177.630 176.870 -0.352 0.000 1.099 324 L CA 0.450 55.226 54.840 -0.106 0.000 0.872 324 L CB 0.209 42.223 42.059 -0.076 0.000 1.088 324 L HN 0.327 nan 8.230 nan 0.000 0.479 325 G N 0.492 109.103 108.800 -0.315 0.000 2.141 325 G HA2 -0.231 3.730 3.960 0.002 0.000 0.231 325 G HA3 -0.231 3.730 3.960 0.002 0.000 0.231 325 G C 0.237 175.020 174.900 -0.196 0.000 0.984 325 G CA -0.063 44.784 45.100 -0.422 0.000 0.660 325 G HN 0.042 nan 8.290 nan 0.000 0.525 326 V N 1.432 121.278 119.914 -0.113 0.000 2.557 326 V HA 0.404 4.525 4.120 0.002 0.000 0.301 326 V C 1.818 177.896 176.094 -0.027 0.000 1.026 326 V CA 0.579 62.842 62.300 -0.061 0.000 1.137 326 V CB 0.540 32.348 31.823 -0.024 0.000 0.917 326 V HN 0.999 nan 8.190 nan 0.000 0.484 327 G N 3.993 112.777 108.800 -0.026 0.000 2.368 327 G HA2 0.188 4.149 3.960 0.002 0.000 0.233 327 G HA3 0.188 4.149 3.960 0.002 0.000 0.233 327 G C 0.864 175.786 174.900 0.037 0.000 1.267 327 G CA 0.287 45.388 45.100 0.002 0.000 0.873 327 G HN 1.147 nan 8.290 nan 0.000 0.539 328 S N 0.046 115.772 115.700 0.043 0.000 2.603 328 S HA 0.178 4.649 4.470 0.002 0.000 0.232 328 S C 0.156 174.787 174.600 0.051 0.000 1.016 328 S CA -0.343 57.888 58.200 0.051 0.000 0.976 328 S CB 0.577 63.807 63.200 0.051 0.000 0.921 328 S HN 0.471 nan 8.310 nan 0.000 0.516 329 D N 2.532 122.965 120.400 0.054 0.000 2.348 329 D HA 0.457 5.098 4.640 0.002 0.000 0.249 329 D C -0.616 175.712 176.300 0.046 0.000 1.110 329 D CA -0.136 53.897 54.000 0.056 0.000 0.967 329 D CB 0.792 41.630 40.800 0.064 0.000 1.139 329 D HN 0.135 nan 8.370 nan 0.000 0.466 330 D N -0.480 119.949 120.400 0.048 0.000 2.348 330 D HA 0.431 5.072 4.640 0.002 0.000 0.249 330 D C -0.355 175.984 176.300 0.065 0.000 1.110 330 D CA 0.154 54.160 54.000 0.010 0.000 0.967 330 D CB 0.904 41.744 40.800 0.066 0.000 1.139 330 D HN 0.026 nan 8.370 nan 0.000 0.466 331 T N 0.121 114.682 114.554 0.012 0.000 2.991 331 T HA 0.412 4.763 4.350 0.002 0.000 0.303 331 T C -0.662 174.162 174.700 0.208 0.000 1.015 331 T CA -0.611 61.536 62.100 0.079 0.000 1.007 331 T CB 1.369 70.202 68.868 -0.059 0.000 1.034 331 T HN -0.012 nan 8.240 nan 0.000 0.446 332 V N 2.438 122.562 119.914 0.350 0.000 2.483 332 V HA 0.843 4.964 4.120 0.002 0.000 0.295 332 V C 0.078 176.399 176.094 0.378 0.000 1.035 332 V CA -0.788 61.766 62.300 0.424 0.000 0.896 332 V CB 1.528 33.546 31.823 0.325 0.000 0.986 332 V HN 1.087 nan 8.190 nan 0.000 0.447 333 A N 4.543 127.555 122.820 0.320 0.000 2.331 333 A HA 0.852 5.173 4.320 0.002 0.000 0.320 333 A C -0.908 176.834 177.584 0.262 0.000 1.138 333 A CA -0.528 51.639 52.037 0.215 0.000 0.790 333 A CB 1.533 20.474 19.000 -0.099 0.000 1.206 333 A HN 0.649 nan 8.150 nan 0.000 0.470 334 V N 1.972 122.052 119.914 0.276 0.000 2.409 334 V HA 0.757 4.878 4.120 0.002 0.000 0.291 334 V C 0.584 176.634 176.094 -0.073 0.000 1.020 334 V CA 0.017 62.393 62.300 0.127 0.000 0.848 334 V CB 1.641 33.619 31.823 0.258 0.000 0.990 334 V HN 1.211 nan 8.190 nan 0.000 0.430 335 G N 3.758 112.255 108.800 -0.506 0.000 2.571 335 G HA2 0.769 4.730 3.960 0.002 0.000 0.304 335 G HA3 0.769 4.730 3.960 0.002 0.000 0.304 335 G C -1.503 173.077 174.900 -0.533 0.000 1.314 335 G CA -0.550 44.127 45.100 -0.705 0.000 0.975 335 G HN 0.726 nan 8.290 nan 0.000 0.485 336 I N 2.076 122.505 120.570 -0.234 0.000 2.476 336 I HA 0.522 4.693 4.170 0.002 0.000 0.281 336 I C -1.301 174.817 176.117 0.002 0.000 1.040 336 I CA -0.774 60.485 61.300 -0.069 0.000 1.094 336 I CB 1.496 39.495 38.000 -0.003 0.000 1.219 336 I HN 0.189 nan 8.210 nan 0.000 0.450 337 V N 8.249 128.202 119.914 0.065 0.000 2.378 337 V HA 0.322 4.443 4.120 0.002 0.000 0.288 337 V C -0.709 175.481 176.094 0.160 0.000 1.016 337 V CA -0.558 61.801 62.300 0.098 0.000 0.840 337 V CB 1.457 33.356 31.823 0.127 0.000 0.994 337 V HN 0.619 nan 8.190 nan 0.000 0.431 338 Y N 5.290 125.622 120.300 0.053 0.000 2.376 338 Y HA 0.724 5.275 4.550 0.002 0.000 0.325 338 Y C 0.022 175.979 175.900 0.095 0.000 1.199 338 Y CA -0.295 57.856 58.100 0.085 0.000 1.206 338 Y CB 1.472 39.978 38.460 0.076 0.000 1.229 338 Y HN 0.734 nan 8.280 nan 0.000 0.480 339 Q N 5.026 124.320 119.800 -0.844 0.000 2.479 339 Q HA 0.453 4.794 4.340 0.002 0.000 0.276 339 Q C -2.095 173.605 176.000 -0.500 0.000 0.989 339 Q CA -0.911 54.613 55.803 -0.465 0.000 0.864 339 Q CB 2.052 30.661 28.738 -0.215 0.000 1.444 339 Q HN 0.682 nan 8.270 nan 0.000 0.388 340 F N 0.000 119.828 119.950 -0.203 0.000 2.286 340 F HA 0.000 4.528 4.527 0.002 0.000 0.279 340 F CA 0.000 57.960 58.000 -0.066 0.000 1.383 340 F CB 0.000 39.044 39.000 0.073 0.000 1.145 340 F HN 0.000 nan 8.300 nan 0.000 0.574