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 2fb3_1_A DATA FIRST_RESID 3 DATA SEQUENCE EQIKDKLGRP IRDLRLSVTD RCNFRCDYCM PKEVFGDDFV FLPKNELLTF DATA SEQUENCE DEMARIAKVY AELGVKKIRI TGGEPLMRRD LDVLIAKLNQ IDGIEDIGLT DATA SEQUENCE TNGLLLKKHG QKLYDAGLRR INVSLDAIDD TLFQSINNRN IKATTILEQI DATA SEQUENCE DYATSIGLNV KVNVVIQKGI NDDQIIPMLE YFKDKHIEIR FIEFMDVGND DATA SEQUENCE NGWDFSKVVT KDEMLTMIEQ HFEIDPVEPK YFGEVAKYYR HKDNGVQFGL DATA SEQUENCE ITSVSQSFCS TCTRARLSSD GKFYGCLFAT VDGFNVKAFI RSGVTDEELK DATA SEQUENCE EQFKALWQIR DDRYSDERTA QTVANRQ 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.602 176.600 0.004 0.000 1.382 3 E CA 0.000 56.403 56.400 0.006 0.000 0.976 3 E CB 0.000 29.703 29.700 0.004 0.000 0.812 4 Q N 0.901 120.711 119.800 0.016 0.000 2.292 4 Q HA 0.625 4.964 4.340 -0.001 0.000 0.270 4 Q C -1.427 174.605 176.000 0.053 0.000 1.024 4 Q CA -0.755 55.062 55.803 0.024 0.000 0.768 4 Q CB 1.319 30.075 28.738 0.031 0.000 1.250 4 Q HN 0.127 nan 8.270 nan 0.000 0.447 5 I N 3.006 123.615 120.570 0.066 0.000 2.498 5 I HA 0.430 4.599 4.170 -0.001 0.000 0.290 5 I C -0.740 175.549 176.117 0.287 0.000 1.032 5 I CA -0.297 61.093 61.300 0.151 0.000 1.073 5 I CB 2.108 40.189 38.000 0.135 0.000 1.251 5 I HN 0.398 nan 8.210 nan 0.000 0.426 6 K N 3.996 124.593 120.400 0.329 0.000 2.318 6 K HA 0.463 4.782 4.320 -0.001 0.000 0.249 6 K C -1.160 175.613 176.600 0.287 0.000 0.942 6 K CA -0.920 55.578 56.287 0.351 0.000 0.808 6 K CB 1.657 34.273 32.500 0.194 0.000 1.189 6 K HN 0.637 nan 8.250 nan 0.000 0.428 7 D N 0.897 121.383 120.400 0.142 0.000 2.506 7 D HA 0.121 4.760 4.640 -0.001 0.000 0.272 7 D C 0.626 176.883 176.300 -0.071 0.000 1.214 7 D CA -0.408 53.485 54.000 -0.179 0.000 1.067 7 D CB 0.577 40.992 40.800 -0.642 0.000 1.117 7 D HN 0.128 nan 8.370 nan 0.000 0.578 8 K N -0.606 119.732 120.400 -0.103 0.000 2.218 8 K HA -0.049 4.270 4.320 -0.001 0.000 0.205 8 K C 1.359 177.947 176.600 -0.021 0.000 1.046 8 K CA 0.897 57.155 56.287 -0.048 0.000 0.933 8 K CB -0.409 32.058 32.500 -0.054 0.000 0.728 8 K HN 0.493 nan 8.250 nan 0.000 0.454 9 L N -0.418 120.792 121.223 -0.021 0.000 2.818 9 L HA 0.196 4.535 4.340 -0.001 0.000 0.243 9 L C 0.990 177.889 176.870 0.050 0.000 1.185 9 L CA 0.147 54.995 54.840 0.014 0.000 0.988 9 L CB 0.123 42.190 42.059 0.014 0.000 1.292 9 L HN 0.284 nan 8.230 nan 0.000 0.519 10 G N 0.749 109.586 108.800 0.060 0.000 2.176 10 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.253 10 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.253 10 G C 0.376 175.362 174.900 0.144 0.000 0.979 10 G CA -0.234 44.922 45.100 0.093 0.000 0.641 10 G HN 0.411 nan 8.290 nan 0.000 0.530 11 R N 1.671 122.275 120.500 0.173 0.000 2.340 11 R HA 0.459 4.799 4.340 -0.001 0.000 0.300 11 R C -2.250 174.310 176.300 0.433 0.000 1.069 11 R CA -1.466 54.795 56.100 0.268 0.000 0.984 11 R CB 1.004 31.466 30.300 0.269 0.000 1.003 11 R HN 0.193 nan 8.270 nan 0.000 0.459 12 P HA 0.064 nan 4.420 nan 0.000 0.277 12 P C -0.324 177.084 177.300 0.181 0.000 1.240 12 P CA -0.283 62.983 63.100 0.277 0.000 0.798 12 P CB 0.879 32.660 31.700 0.135 0.000 0.979 13 I N 2.968 123.372 120.570 -0.276 0.000 2.474 13 I HA 0.116 4.286 4.170 -0.001 0.000 0.287 13 I C 1.060 176.976 176.117 -0.334 0.000 1.048 13 I CA -0.175 60.678 61.300 -0.744 0.000 1.383 13 I CB 0.576 37.613 38.000 -1.605 0.000 1.412 13 I HN 0.319 nan 8.210 nan 0.000 0.531 14 R N 3.828 124.172 120.500 -0.260 0.000 2.773 14 R HA 0.240 4.579 4.340 -0.001 0.000 0.196 14 R C -0.764 175.445 176.300 -0.151 0.000 0.938 14 R CA -0.185 55.825 56.100 -0.150 0.000 1.265 14 R CB 0.186 30.449 30.300 -0.062 0.000 1.668 14 R HN 0.563 nan 8.270 nan 0.000 0.583 15 D N 0.804 121.111 120.400 -0.154 0.000 2.498 15 D HA 0.404 5.044 4.640 -0.001 0.000 0.247 15 D C -1.387 174.795 176.300 -0.197 0.000 1.070 15 D CA -0.440 53.482 54.000 -0.130 0.000 0.842 15 D CB 2.331 43.099 40.800 -0.053 0.000 1.361 15 D HN -0.179 nan 8.370 nan 0.000 0.484 16 L N 2.374 123.474 121.223 -0.205 0.000 2.325 16 L HA 0.490 4.830 4.340 -0.001 0.000 0.281 16 L C -1.024 175.767 176.870 -0.133 0.000 1.004 16 L CA -0.555 54.131 54.840 -0.257 0.000 0.823 16 L CB 0.933 42.775 42.059 -0.362 0.000 1.236 16 L HN 0.242 nan 8.230 nan 0.000 0.415 17 R N 5.552 125.998 120.500 -0.090 0.000 2.202 17 R HA 0.421 4.760 4.340 -0.001 0.000 0.334 17 R C -1.226 175.063 176.300 -0.018 0.000 1.036 17 R CA -0.807 55.269 56.100 -0.041 0.000 0.878 17 R CB 1.009 31.297 30.300 -0.020 0.000 1.067 17 R HN 0.425 nan 8.270 nan 0.000 0.457 18 L N 2.080 123.298 121.223 -0.008 0.000 2.264 18 L HA 0.189 4.528 4.340 -0.001 0.000 0.287 18 L C 0.385 177.274 176.870 0.031 0.000 1.039 18 L CA -0.114 54.741 54.840 0.025 0.000 0.829 18 L CB 1.469 43.541 42.059 0.020 0.000 1.211 18 L HN 0.520 nan 8.230 nan 0.000 0.427 19 S N 2.434 118.165 115.700 0.052 0.000 2.474 19 S HA 0.255 4.724 4.470 -0.001 0.000 0.276 19 S C 1.104 175.746 174.600 0.071 0.000 1.227 19 S CA -0.395 57.834 58.200 0.048 0.000 1.050 19 S CB 0.582 63.814 63.200 0.053 0.000 0.939 19 S HN 0.493 nan 8.310 nan 0.000 0.490 20 V N 2.679 122.629 119.914 0.060 0.000 3.590 20 V HA 0.425 4.544 4.120 -0.001 0.000 0.265 20 V C 0.685 176.825 176.094 0.078 0.000 1.239 20 V CA 0.504 62.862 62.300 0.095 0.000 1.117 20 V CB -0.173 31.721 31.823 0.118 0.000 0.818 20 V HN 0.733 nan 8.190 nan 0.000 0.451 21 T N 0.753 115.334 114.554 0.045 0.000 2.885 21 T HA 0.384 4.733 4.350 -0.001 0.000 0.322 21 T C -0.522 174.198 174.700 0.032 0.000 1.387 21 T CA 0.318 62.434 62.100 0.026 0.000 1.041 21 T CB 1.957 70.814 68.868 -0.018 0.000 1.287 21 T HN 0.486 nan 8.240 nan 0.000 0.491 22 D N 1.274 121.716 120.400 0.069 0.000 2.367 22 D HA 0.131 4.771 4.640 -0.001 0.000 0.207 22 D C 0.640 176.963 176.300 0.038 0.000 1.034 22 D CA -0.100 53.986 54.000 0.144 0.000 0.861 22 D CB 0.113 41.126 40.800 0.354 0.000 0.943 22 D HN 0.146 nan 8.370 nan 0.000 0.515 23 R N -0.165 120.215 120.500 -0.200 0.000 2.594 23 R HA 0.432 4.771 4.340 -0.001 0.000 0.272 23 R C -0.394 175.741 176.300 -0.276 0.000 1.074 23 R CA -0.092 55.724 56.100 -0.472 0.000 1.105 23 R CB 0.879 30.914 30.300 -0.442 0.000 1.008 23 R HN 0.202 nan 8.270 nan 0.000 0.472 24 C N 2.164 121.299 119.300 -0.275 0.000 2.994 24 C HA 0.371 4.830 4.460 -0.001 0.000 0.305 24 C C 0.193 175.111 174.990 -0.120 0.000 1.251 24 C CA -0.857 58.050 59.018 -0.184 0.000 1.478 24 C CB 1.488 29.122 27.740 -0.178 0.000 1.922 24 C HN 1.030 nan 8.230 nan 0.000 0.472 25 N N 1.715 120.363 118.700 -0.086 0.000 2.383 25 N HA 0.179 4.918 4.740 -0.001 0.000 0.192 25 N C -0.272 175.413 175.510 0.291 0.000 1.141 25 N CA 0.335 53.409 53.050 0.040 0.000 0.851 25 N CB -0.154 38.347 38.487 0.024 0.000 0.976 25 N HN 0.657 nan 8.380 nan 0.000 0.465 26 F N -0.243 119.644 119.950 -0.105 0.000 2.618 26 F HA 0.560 5.087 4.527 -0.001 0.000 0.332 26 F C 0.652 176.364 175.800 -0.148 0.000 1.061 26 F CA -1.510 56.414 58.000 -0.128 0.000 0.974 26 F CB 1.661 40.582 39.000 -0.132 0.000 1.310 26 F HN -0.239 nan 8.300 nan 0.000 0.491 27 R N 1.505 122.007 120.500 0.003 0.000 2.738 27 R HA 0.237 4.576 4.340 -0.001 0.000 0.280 27 R C -1.490 174.737 176.300 -0.121 0.000 1.456 27 R CA -0.467 55.593 56.100 -0.066 0.000 1.612 27 R CB 0.281 30.558 30.300 -0.039 0.000 1.286 27 R HN 0.512 nan 8.270 nan 0.000 0.660 28 C N 1.018 120.224 119.300 -0.157 0.000 2.611 28 C HA 0.020 4.479 4.460 -0.001 0.000 0.416 28 C C 2.059 176.886 174.990 -0.273 0.000 1.366 28 C CA -0.265 58.588 59.018 -0.276 0.000 1.761 28 C CB 0.218 27.692 27.740 -0.444 0.000 2.619 28 C HN 0.602 nan 8.230 nan 0.000 0.606 29 D N 0.848 121.134 120.400 -0.190 0.000 2.117 29 D HA -0.134 4.506 4.640 -0.001 0.000 0.197 29 D C 1.508 177.842 176.300 0.056 0.000 0.987 29 D CA 1.727 55.705 54.000 -0.037 0.000 0.829 29 D CB -0.057 40.760 40.800 0.028 0.000 0.961 29 D HN 0.933 nan 8.370 nan 0.000 0.460 30 Y N -1.012 119.367 120.300 0.131 0.000 2.578 30 Y HA 0.162 4.712 4.550 -0.001 0.000 0.297 30 Y C 1.932 177.909 175.900 0.128 0.000 1.176 30 Y CA -0.285 57.937 58.100 0.204 0.000 1.315 30 Y CB -0.698 37.997 38.460 0.392 0.000 1.031 30 Y HN -0.014 nan 8.280 nan 0.000 0.524 31 C N -0.166 119.066 119.300 -0.113 0.000 2.726 31 C HA 0.481 4.940 4.460 -0.001 0.000 0.380 31 C C 0.478 175.380 174.990 -0.147 0.000 1.691 31 C CA -0.189 58.768 59.018 -0.101 0.000 2.388 31 C CB 0.062 27.670 27.740 -0.220 0.000 2.227 31 C HN 0.416 nan 8.230 nan 0.000 0.647 32 M N 3.216 122.668 119.600 -0.245 0.000 2.126 32 M HA 0.341 4.820 4.480 -0.001 0.000 0.217 32 M C -2.728 173.534 176.300 -0.063 0.000 0.873 32 M CA -1.303 53.776 55.300 -0.370 0.000 0.707 32 M CB 1.589 33.745 32.600 -0.741 0.000 1.515 32 M HN 0.265 nan 8.290 nan 0.000 0.369 33 P HA 0.085 nan 4.420 nan 0.000 0.276 33 P C 0.114 177.486 177.300 0.120 0.000 1.230 33 P CA -0.116 63.029 63.100 0.076 0.000 0.776 33 P CB 1.014 32.765 31.700 0.085 0.000 0.888 34 K N 2.180 122.617 120.400 0.063 0.000 2.173 34 K HA -0.214 4.106 4.320 -0.001 0.000 0.207 34 K C 1.510 178.148 176.600 0.064 0.000 1.046 34 K CA 1.805 58.133 56.287 0.068 0.000 0.929 34 K CB -0.165 32.354 32.500 0.032 0.000 0.720 34 K HN 0.468 nan 8.250 nan 0.000 0.453 35 E N 0.151 120.380 120.200 0.048 0.000 2.038 35 E HA -0.156 4.193 4.350 -0.001 0.000 0.195 35 E C 2.091 178.693 176.600 0.004 0.000 1.000 35 E CA 1.321 57.736 56.400 0.026 0.000 0.803 35 E CB -0.252 29.462 29.700 0.023 0.000 0.750 35 E HN 0.037 nan 8.360 nan 0.000 0.448 36 V N -0.433 119.468 119.914 -0.022 0.000 2.446 36 V HA -0.070 4.049 4.120 -0.001 0.000 0.244 36 V C 0.614 176.472 176.094 -0.392 0.000 1.039 36 V CA 0.982 63.164 62.300 -0.197 0.000 1.045 36 V CB -0.277 31.381 31.823 -0.275 0.000 0.681 36 V HN 0.129 nan 8.190 nan 0.000 0.459 37 F N 1.290 121.117 119.950 -0.204 0.000 2.508 37 F HA 0.656 5.183 4.527 -0.001 0.000 0.329 37 F C 0.946 176.715 175.800 -0.052 0.000 1.198 37 F CA -0.402 57.398 58.000 -0.334 0.000 1.268 37 F CB -0.071 38.660 39.000 -0.449 0.000 1.584 37 F HN 0.052 nan 8.300 nan 0.000 0.570 38 G N -0.167 108.708 108.800 0.125 0.000 2.568 38 G HA2 0.105 4.064 3.960 -0.001 0.000 0.293 38 G HA3 0.105 4.064 3.960 -0.001 0.000 0.293 38 G C 0.465 175.456 174.900 0.151 0.000 1.347 38 G CA -0.441 44.732 45.100 0.122 0.000 1.039 38 G HN 0.209 nan 8.290 nan 0.000 0.523 39 D N -0.093 120.374 120.400 0.111 0.000 2.191 39 D HA -0.152 4.487 4.640 -0.001 0.000 0.195 39 D C 1.764 178.129 176.300 0.108 0.000 1.003 39 D CA 1.830 55.893 54.000 0.105 0.000 0.867 39 D CB 0.103 40.943 40.800 0.067 0.000 0.926 39 D HN 0.522 nan 8.370 nan 0.000 0.450 40 D N -1.474 118.978 120.400 0.087 0.000 2.369 40 D HA -0.056 4.583 4.640 -0.001 0.000 0.211 40 D C 0.231 176.544 176.300 0.022 0.000 1.077 40 D CA -0.558 53.471 54.000 0.048 0.000 0.842 40 D CB -0.970 39.838 40.800 0.013 0.000 0.947 40 D HN 0.082 nan 8.370 nan 0.000 0.509 41 F N 1.841 121.730 119.950 -0.101 0.000 2.541 41 F HA 0.158 4.685 4.527 -0.001 0.000 0.378 41 F C 0.114 175.762 175.800 -0.254 0.000 1.068 41 F CA -0.462 57.386 58.000 -0.254 0.000 1.199 41 F CB 0.711 39.477 39.000 -0.389 0.000 1.091 41 F HN -0.263 nan 8.300 nan 0.000 0.555 42 V N 8.420 128.001 119.914 -0.556 0.000 2.405 42 V HA 0.044 4.163 4.120 -0.001 0.000 0.264 42 V C 0.328 176.157 176.094 -0.443 0.000 1.048 42 V CA -0.371 61.725 62.300 -0.341 0.000 0.966 42 V CB -0.654 31.001 31.823 -0.279 0.000 1.015 42 V HN 0.528 nan 8.190 nan 0.000 0.477 43 F N 3.622 123.635 119.950 0.106 0.000 2.390 43 F HA 0.392 4.918 4.527 -0.001 0.000 0.307 43 F C 0.792 176.640 175.800 0.079 0.000 1.227 43 F CA -0.563 57.558 58.000 0.202 0.000 1.179 43 F CB 0.448 39.589 39.000 0.236 0.000 1.280 43 F HN 0.230 nan 8.300 nan 0.000 0.548 44 L N 2.530 123.939 121.223 0.310 0.000 2.490 44 L HA 0.120 4.459 4.340 -0.001 0.000 0.274 44 L C -2.042 174.902 176.870 0.124 0.000 1.201 44 L CA -1.675 53.264 54.840 0.165 0.000 0.869 44 L CB -0.312 41.839 42.059 0.153 0.000 1.123 44 L HN 0.316 nan 8.230 nan 0.000 0.484 45 P HA 0.049 nan 4.420 nan 0.000 0.272 45 P C 0.241 177.565 177.300 0.039 0.000 1.230 45 P CA -0.507 62.624 63.100 0.051 0.000 0.788 45 P CB 0.715 32.433 31.700 0.030 0.000 0.949 46 K N 2.691 123.104 120.400 0.021 0.000 2.001 46 K HA -0.271 4.049 4.320 -0.001 0.000 0.214 46 K C 1.408 178.004 176.600 -0.008 0.000 1.050 46 K CA 2.490 58.776 56.287 -0.002 0.000 0.934 46 K CB -0.678 31.812 32.500 -0.016 0.000 0.718 46 K HN 0.564 nan 8.250 nan 0.000 0.443 47 N N -0.137 118.561 118.700 -0.004 0.000 2.588 47 N HA -0.153 4.586 4.740 -0.001 0.000 0.190 47 N C 0.599 176.113 175.510 0.007 0.000 1.094 47 N CA 1.109 54.157 53.050 -0.004 0.000 0.921 47 N CB 0.115 38.601 38.487 -0.002 0.000 0.959 47 N HN 0.291 nan 8.380 nan 0.000 0.448 48 E N -0.191 120.021 120.200 0.019 0.000 2.498 48 E HA 0.194 4.543 4.350 -0.001 0.000 0.203 48 E C 0.045 176.672 176.600 0.045 0.000 1.013 48 E CA -0.172 56.248 56.400 0.032 0.000 0.927 48 E CB 0.507 30.230 29.700 0.037 0.000 1.012 48 E HN 0.440 nan 8.360 nan 0.000 0.482 49 L N 1.379 122.622 121.223 0.034 0.000 2.417 49 L HA 0.215 4.555 4.340 -0.001 0.000 0.268 49 L C 0.614 177.504 176.870 0.033 0.000 1.158 49 L CA -0.481 54.382 54.840 0.038 0.000 0.819 49 L CB 0.640 42.706 42.059 0.011 0.000 1.112 49 L HN -0.126 nan 8.230 nan 0.000 0.458 50 L N 1.791 123.052 121.223 0.065 0.000 2.453 50 L HA 0.080 4.419 4.340 -0.001 0.000 0.272 50 L C 0.903 177.796 176.870 0.039 0.000 1.182 50 L CA -0.222 54.664 54.840 0.077 0.000 0.858 50 L CB 0.561 42.698 42.059 0.130 0.000 1.120 50 L HN 0.708 nan 8.230 nan 0.000 0.474 51 T N -0.983 113.584 114.554 0.022 0.000 2.856 51 T HA 0.100 4.450 4.350 -0.001 0.000 0.306 51 T C 1.205 175.978 174.700 0.123 0.000 1.062 51 T CA -0.229 61.852 62.100 -0.031 0.000 1.083 51 T CB 0.440 69.298 68.868 -0.017 0.000 0.984 51 T HN 0.376 nan 8.240 nan 0.000 0.542 52 F N 0.288 120.255 119.950 0.029 0.000 2.171 52 F HA -0.109 4.418 4.527 -0.001 0.000 0.300 52 F C 2.345 178.164 175.800 0.032 0.000 1.090 52 F CA 0.672 58.688 58.000 0.027 0.000 1.293 52 F CB -0.242 38.767 39.000 0.016 0.000 1.013 52 F HN 0.534 nan 8.300 nan 0.000 0.486 53 D N 0.329 120.851 120.400 0.203 0.000 2.149 53 D HA -0.160 4.479 4.640 -0.001 0.000 0.198 53 D C 1.939 178.309 176.300 0.117 0.000 0.990 53 D CA 1.193 55.269 54.000 0.126 0.000 0.839 53 D CB -0.305 40.544 40.800 0.083 0.000 0.948 53 D HN 0.359 nan 8.370 nan 0.000 0.460 54 E N -0.481 119.793 120.200 0.123 0.000 2.106 54 E HA -0.074 4.275 4.350 -0.001 0.000 0.192 54 E C 2.146 178.841 176.600 0.158 0.000 0.984 54 E CA 0.593 57.069 56.400 0.127 0.000 0.806 54 E CB -0.016 29.754 29.700 0.117 0.000 0.750 54 E HN 0.291 nan 8.360 nan 0.000 0.458 55 M N 0.320 120.024 119.600 0.173 0.000 2.132 55 M HA -0.121 4.358 4.480 -0.001 0.000 0.263 55 M C 2.503 178.881 176.300 0.131 0.000 1.065 55 M CA 1.305 56.705 55.300 0.166 0.000 1.122 55 M CB -0.192 32.514 32.600 0.177 0.000 1.365 55 M HN 0.132 nan 8.290 nan 0.000 0.411 56 A N 0.451 123.337 122.820 0.111 0.000 1.902 56 A HA -0.214 4.105 4.320 -0.001 0.000 0.217 56 A C 2.140 179.774 177.584 0.084 0.000 1.181 56 A CA 2.024 54.107 52.037 0.076 0.000 0.623 56 A CB -0.718 18.320 19.000 0.064 0.000 0.818 56 A HN 0.488 nan 8.150 nan 0.000 0.443 57 R N -0.319 120.242 120.500 0.101 0.000 2.073 57 R HA -0.007 4.332 4.340 -0.001 0.000 0.229 57 R C 1.915 178.304 176.300 0.149 0.000 1.120 57 R CA 1.517 57.679 56.100 0.104 0.000 0.967 57 R CB -0.414 29.942 30.300 0.094 0.000 0.862 57 R HN 0.508 nan 8.270 nan 0.000 0.436 58 I N 0.923 121.614 120.570 0.202 0.000 2.163 58 I HA -0.262 3.907 4.170 -0.001 0.000 0.243 58 I C 2.540 178.776 176.117 0.198 0.000 1.085 58 I CA 1.475 62.942 61.300 0.277 0.000 1.347 58 I CB -0.378 37.818 38.000 0.325 0.000 1.044 58 I HN 0.334 nan 8.210 nan 0.000 0.408 59 A N 0.327 123.248 122.820 0.168 0.000 1.930 59 A HA -0.230 4.089 4.320 -0.001 0.000 0.217 59 A C 2.399 180.044 177.584 0.101 0.000 1.175 59 A CA 1.567 53.685 52.037 0.134 0.000 0.627 59 A CB -0.496 18.545 19.000 0.068 0.000 0.815 59 A HN 0.317 nan 8.150 nan 0.000 0.443 60 K N -0.187 120.262 120.400 0.081 0.000 2.032 60 K HA -0.125 4.195 4.320 -0.001 0.000 0.209 60 K C 1.771 178.406 176.600 0.058 0.000 1.048 60 K CA 1.847 58.169 56.287 0.058 0.000 0.927 60 K CB -0.256 32.273 32.500 0.049 0.000 0.712 60 K HN 0.265 nan 8.250 nan 0.000 0.441 61 V N 0.397 120.353 119.914 0.070 0.000 2.548 61 V HA -0.187 3.933 4.120 -0.001 0.000 0.249 61 V C 1.819 177.913 176.094 0.001 0.000 1.055 61 V CA 1.326 63.655 62.300 0.048 0.000 1.065 61 V CB -0.497 31.386 31.823 0.100 0.000 0.681 61 V HN 0.323 nan 8.190 nan 0.000 0.462 62 Y N 0.362 120.647 120.300 -0.025 0.000 2.200 62 Y HA -0.175 4.374 4.550 -0.001 0.000 0.290 62 Y C 2.559 178.397 175.900 -0.103 0.000 1.137 62 Y CA 1.115 59.137 58.100 -0.131 0.000 1.163 62 Y CB -0.402 37.909 38.460 -0.247 0.000 0.988 62 Y HN 0.225 nan 8.280 nan 0.000 0.518 63 A N 0.648 123.523 122.820 0.092 0.000 1.915 63 A HA -0.332 3.987 4.320 -0.001 0.000 0.220 63 A C 1.915 179.507 177.584 0.014 0.000 1.198 63 A CA 2.378 54.431 52.037 0.027 0.000 0.647 63 A CB -0.794 18.217 19.000 0.018 0.000 0.825 63 A HN 0.588 nan 8.150 nan 0.000 0.456 64 E N -0.591 119.621 120.200 0.020 0.000 2.265 64 E HA -0.071 4.278 4.350 -0.001 0.000 0.196 64 E C 1.372 177.977 176.600 0.008 0.000 0.996 64 E CA 0.816 57.223 56.400 0.011 0.000 0.832 64 E CB -0.206 29.502 29.700 0.013 0.000 0.756 64 E HN 0.664 nan 8.360 nan 0.000 0.491 65 L N -0.692 120.538 121.223 0.012 0.000 2.607 65 L HA 0.216 4.556 4.340 -0.001 0.000 0.228 65 L C 1.177 178.026 176.870 -0.034 0.000 1.123 65 L CA 0.271 55.111 54.840 0.000 0.000 0.890 65 L CB 0.444 42.513 42.059 0.017 0.000 1.103 65 L HN 0.265 nan 8.230 nan 0.000 0.468 66 G N -0.093 108.688 108.800 -0.032 0.000 2.154 66 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.186 66 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.186 66 G C 0.087 174.938 174.900 -0.082 0.000 1.000 66 G CA -0.335 44.733 45.100 -0.053 0.000 0.664 66 G HN 0.025 nan 8.290 nan 0.000 0.513 67 V N 1.416 121.282 119.914 -0.081 0.000 2.555 67 V HA 0.379 4.499 4.120 -0.001 0.000 0.286 67 V C 1.201 177.247 176.094 -0.079 0.000 1.044 67 V CA 0.433 62.665 62.300 -0.114 0.000 1.026 67 V CB 1.536 33.272 31.823 -0.145 0.000 0.981 67 V HN 0.269 nan 8.190 nan 0.000 0.480 68 K N 2.843 123.189 120.400 -0.089 0.000 2.425 68 K HA 0.283 4.602 4.320 -0.001 0.000 0.201 68 K C 0.323 176.876 176.600 -0.078 0.000 1.128 68 K CA -0.016 56.226 56.287 -0.075 0.000 1.000 68 K CB 0.831 33.284 32.500 -0.080 0.000 0.961 68 K HN 0.352 nan 8.250 nan 0.000 0.555 69 K N 1.512 121.860 120.400 -0.088 0.000 2.507 69 K HA 0.448 4.767 4.320 -0.001 0.000 0.252 69 K C -1.101 175.447 176.600 -0.087 0.000 0.943 69 K CA -0.370 55.868 56.287 -0.083 0.000 0.808 69 K CB 1.578 34.029 32.500 -0.082 0.000 1.142 69 K HN -0.050 nan 8.250 nan 0.000 0.426 70 I N 3.331 123.857 120.570 -0.074 0.000 2.404 70 I HA 0.402 4.572 4.170 -0.001 0.000 0.293 70 I C -0.032 176.051 176.117 -0.058 0.000 0.992 70 I CA -0.947 60.310 61.300 -0.072 0.000 1.149 70 I CB 1.954 39.916 38.000 -0.063 0.000 1.315 70 I HN 0.352 nan 8.210 nan 0.000 0.446 71 R N 6.554 127.023 120.500 -0.053 0.000 2.494 71 R HA 0.637 4.977 4.340 -0.001 0.000 0.305 71 R C -1.333 174.947 176.300 -0.034 0.000 0.959 71 R CA -0.512 55.565 56.100 -0.039 0.000 0.864 71 R CB 1.374 31.656 30.300 -0.029 0.000 1.159 71 R HN 0.586 nan 8.270 nan 0.000 0.446 72 I N 3.706 124.256 120.570 -0.034 0.000 2.315 72 I HA 0.296 4.465 4.170 -0.001 0.000 0.291 72 I C 0.361 176.463 176.117 -0.026 0.000 1.006 72 I CA -0.114 61.168 61.300 -0.030 0.000 1.265 72 I CB 1.836 39.810 38.000 -0.044 0.000 1.387 72 I HN 0.692 nan 8.210 nan 0.000 0.475 73 T N 3.162 117.705 114.554 -0.018 0.000 2.618 73 T HA 0.864 5.213 4.350 -0.001 0.000 0.286 73 T C -0.245 174.443 174.700 -0.019 0.000 1.027 73 T CA -0.021 62.065 62.100 -0.023 0.000 1.063 73 T CB 1.828 70.682 68.868 -0.023 0.000 1.440 73 T HN 0.764 nan 8.240 nan 0.000 0.505 74 G N -1.072 107.709 108.800 -0.031 0.000 2.899 74 G HA2 0.610 4.569 3.960 -0.001 0.000 0.137 74 G HA3 0.610 4.569 3.960 -0.001 0.000 0.137 74 G C 0.511 175.383 174.900 -0.046 0.000 1.198 74 G CA 0.328 45.410 45.100 -0.030 0.000 1.126 74 G HN 1.901 nan 8.290 nan 0.000 0.589 75 G N -0.549 108.207 108.800 -0.073 0.000 2.804 75 G HA2 0.271 4.230 3.960 -0.001 0.000 0.230 75 G HA3 0.271 4.230 3.960 -0.001 0.000 0.230 75 G C -0.335 174.498 174.900 -0.111 0.000 1.386 75 G CA 0.621 45.665 45.100 -0.093 0.000 0.875 75 G HN 1.351 nan 8.290 nan 0.000 0.557 76 E N 1.150 121.270 120.200 -0.133 0.000 2.055 76 E HA 0.545 4.894 4.350 -0.001 0.000 0.274 76 E C -0.708 175.831 176.600 -0.101 0.000 0.949 76 E CA -2.035 54.280 56.400 -0.141 0.000 0.775 76 E CB 1.308 30.890 29.700 -0.196 0.000 1.097 76 E HN 0.160 nan 8.360 nan 0.000 0.404 77 P HA -0.151 nan 4.420 nan 0.000 0.219 77 P C 0.970 178.229 177.300 -0.068 0.000 1.146 77 P CA 0.939 64.007 63.100 -0.053 0.000 0.808 77 P CB 0.277 31.950 31.700 -0.045 0.000 0.779 78 L N -1.708 119.469 121.223 -0.076 0.000 2.622 78 L HA 0.079 4.419 4.340 -0.001 0.000 0.233 78 L C 2.485 179.287 176.870 -0.114 0.000 1.156 78 L CA 0.573 55.357 54.840 -0.093 0.000 0.866 78 L CB -0.680 41.380 42.059 0.002 0.000 0.980 78 L HN -0.032 nan 8.230 nan 0.000 0.448 79 M N -0.662 118.886 119.600 -0.087 0.000 2.558 79 M HA -0.035 4.444 4.480 -0.001 0.000 0.255 79 M C 0.857 177.113 176.300 -0.072 0.000 1.113 79 M CA 0.281 55.536 55.300 -0.076 0.000 1.097 79 M CB 0.162 32.709 32.600 -0.089 0.000 1.426 79 M HN 0.018 nan 8.290 nan 0.000 0.488 80 R N 1.840 122.305 120.500 -0.059 0.000 2.248 80 R HA 0.156 4.496 4.340 -0.001 0.000 0.328 80 R C -0.220 176.079 176.300 -0.002 0.000 1.067 80 R CA -0.080 56.019 56.100 -0.000 0.000 0.924 80 R CB 0.189 30.538 30.300 0.081 0.000 1.013 80 R HN 0.100 nan 8.270 nan 0.000 0.454 81 R N 3.343 123.841 120.500 -0.002 0.000 2.583 81 R HA -0.107 4.232 4.340 -0.001 0.000 0.274 81 R C -0.553 175.820 176.300 0.121 0.000 0.998 81 R CA 1.092 57.199 56.100 0.012 0.000 1.081 81 R CB 0.264 30.569 30.300 0.008 0.000 0.940 81 R HN 0.834 nan 8.270 nan 0.000 0.413 82 D N 2.610 123.065 120.400 0.093 0.000 2.870 82 D HA -0.218 4.421 4.640 -0.001 0.000 0.228 82 D C 0.933 177.346 176.300 0.189 0.000 1.147 82 D CA 0.811 54.913 54.000 0.169 0.000 0.757 82 D CB -0.841 40.103 40.800 0.240 0.000 1.091 82 D HN 0.457 nan 8.370 nan 0.000 0.429 83 L N 1.456 122.701 121.223 0.035 0.000 2.081 83 L HA -0.213 4.126 4.340 -0.001 0.000 0.212 83 L C 2.271 178.994 176.870 -0.245 0.000 1.080 83 L CA 2.679 57.433 54.840 -0.144 0.000 0.754 83 L CB -0.304 41.682 42.059 -0.123 0.000 0.893 83 L HN 0.237 nan 8.230 nan 0.000 0.433 84 D N -1.356 118.977 120.400 -0.113 0.000 2.172 84 D HA -0.226 4.413 4.640 -0.001 0.000 0.196 84 D C 2.014 178.244 176.300 -0.118 0.000 0.999 84 D CA 1.793 55.742 54.000 -0.084 0.000 0.856 84 D CB -0.855 39.942 40.800 -0.005 0.000 0.934 84 D HN 0.342 nan 8.370 nan 0.000 0.453 85 V N 1.035 120.883 119.914 -0.110 0.000 2.255 85 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 85 V C 2.724 178.661 176.094 -0.260 0.000 1.051 85 V CA 1.599 63.846 62.300 -0.089 0.000 1.018 85 V CB -0.741 31.150 31.823 0.114 0.000 0.641 85 V HN 0.157 nan 8.190 nan 0.000 0.445 86 L N -0.227 120.583 121.223 -0.688 0.000 2.013 86 L HA -0.185 4.154 4.340 -0.001 0.000 0.212 86 L C 2.229 178.910 176.870 -0.316 0.000 1.073 86 L CA 2.054 56.483 54.840 -0.685 0.000 0.753 86 L CB -0.633 40.786 42.059 -1.067 0.000 0.890 86 L HN 0.171 nan 8.230 nan 0.000 0.432 87 I N -0.123 120.293 120.570 -0.257 0.000 2.179 87 I HA -0.226 3.944 4.170 -0.001 0.000 0.242 87 I C 2.728 178.774 176.117 -0.117 0.000 1.088 87 I CA 1.411 62.617 61.300 -0.157 0.000 1.357 87 I CB -2.078 35.848 38.000 -0.123 0.000 1.051 87 I HN 0.339 nan 8.210 nan 0.000 0.409 88 A N 1.039 123.795 122.820 -0.107 0.000 1.892 88 A HA -0.257 4.062 4.320 -0.001 0.000 0.218 88 A C 2.371 179.919 177.584 -0.061 0.000 1.188 88 A CA 1.969 53.962 52.037 -0.073 0.000 0.631 88 A CB -0.628 18.341 19.000 -0.051 0.000 0.822 88 A HN 0.400 nan 8.150 nan 0.000 0.447 89 K N -0.507 119.854 120.400 -0.066 0.000 2.097 89 K HA -0.028 4.292 4.320 -0.001 0.000 0.206 89 K C 1.822 178.399 176.600 -0.038 0.000 1.049 89 K CA 1.390 57.655 56.287 -0.038 0.000 0.933 89 K CB -0.370 32.117 32.500 -0.022 0.000 0.717 89 K HN 0.516 nan 8.250 nan 0.000 0.442 90 L N 0.739 121.927 121.223 -0.059 0.000 2.156 90 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 90 L C 2.144 178.986 176.870 -0.048 0.000 1.095 90 L CA 0.814 55.625 54.840 -0.048 0.000 0.770 90 L CB -0.495 41.527 42.059 -0.062 0.000 0.914 90 L HN 0.292 nan 8.230 nan 0.000 0.439 91 N N 0.000 118.666 118.700 -0.057 0.000 2.443 91 N HA -0.160 4.580 4.740 -0.001 0.000 0.184 91 N C 1.202 176.686 175.510 -0.043 0.000 1.037 91 N CA 0.535 53.551 53.050 -0.057 0.000 0.896 91 N CB 0.265 38.711 38.487 -0.069 0.000 0.959 91 N HN 0.403 nan 8.380 nan 0.000 0.442 92 Q N 0.257 120.037 119.800 -0.034 0.000 2.246 92 Q HA 0.211 4.550 4.340 -0.001 0.000 0.202 92 Q C -0.235 175.755 176.000 -0.016 0.000 0.883 92 Q CA 0.099 55.888 55.803 -0.023 0.000 0.952 92 Q CB 0.714 29.442 28.738 -0.017 0.000 1.078 92 Q HN 0.423 nan 8.270 nan 0.000 0.493 93 I N 2.064 122.624 120.570 -0.018 0.000 2.321 93 I HA 0.139 4.309 4.170 -0.001 0.000 0.291 93 I C -0.276 175.833 176.117 -0.014 0.000 0.998 93 I CA -0.691 60.603 61.300 -0.010 0.000 1.227 93 I CB 1.224 39.221 38.000 -0.004 0.000 1.368 93 I HN -0.205 nan 8.210 nan 0.000 0.466 94 D N 5.212 125.605 120.400 -0.011 0.000 2.350 94 D HA 0.342 4.982 4.640 -0.001 0.000 0.249 94 D C 1.074 177.365 176.300 -0.015 0.000 1.119 94 D CA 0.569 54.560 54.000 -0.014 0.000 0.886 94 D CB 1.695 42.488 40.800 -0.011 0.000 1.195 94 D HN 0.897 nan 8.370 nan 0.000 0.437 95 G N 1.485 110.272 108.800 -0.021 0.000 2.308 95 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.221 95 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.221 95 G C 0.253 175.133 174.900 -0.032 0.000 1.032 95 G CA -0.502 44.583 45.100 -0.024 0.000 0.623 95 G HN 0.471 nan 8.290 nan 0.000 0.506 96 I N 2.379 122.930 120.570 -0.032 0.000 2.436 96 I HA 0.278 4.448 4.170 -0.001 0.000 0.289 96 I C 1.227 177.315 176.117 -0.047 0.000 1.083 96 I CA 0.341 61.616 61.300 -0.041 0.000 1.372 96 I CB 0.792 38.770 38.000 -0.037 0.000 1.408 96 I HN 0.409 nan 8.210 nan 0.000 0.516 97 E N 3.210 123.377 120.200 -0.055 0.000 2.340 97 E HA 0.077 4.426 4.350 -0.001 0.000 0.198 97 E C -0.390 176.173 176.600 -0.062 0.000 0.961 97 E CA 0.368 56.733 56.400 -0.058 0.000 0.905 97 E CB 0.668 30.330 29.700 -0.063 0.000 0.884 97 E HN 0.553 nan 8.360 nan 0.000 0.491 98 D N 0.392 120.753 120.400 -0.064 0.000 2.788 98 D HA 0.354 4.994 4.640 -0.001 0.000 0.247 98 D C -0.938 175.325 176.300 -0.061 0.000 1.236 98 D CA -0.283 53.679 54.000 -0.064 0.000 0.898 98 D CB 2.096 42.855 40.800 -0.069 0.000 1.401 98 D HN -0.048 nan 8.370 nan 0.000 0.549 99 I N 1.489 122.023 120.570 -0.059 0.000 2.418 99 I HA 0.507 4.676 4.170 -0.001 0.000 0.287 99 I C 0.622 176.708 176.117 -0.051 0.000 1.008 99 I CA -0.603 60.662 61.300 -0.058 0.000 1.104 99 I CB 2.205 40.166 38.000 -0.064 0.000 1.264 99 I HN 0.244 nan 8.210 nan 0.000 0.438 100 G N 5.555 114.328 108.800 -0.045 0.000 2.498 100 G HA2 0.753 4.713 3.960 -0.001 0.000 0.312 100 G HA3 0.753 4.713 3.960 -0.001 0.000 0.312 100 G C -1.807 173.073 174.900 -0.033 0.000 1.230 100 G CA -0.585 44.493 45.100 -0.036 0.000 0.968 100 G HN 0.434 nan 8.290 nan 0.000 0.481 101 L N 0.400 121.607 121.223 -0.026 0.000 2.362 101 L HA 0.684 5.023 4.340 -0.001 0.000 0.275 101 L C -0.168 176.689 176.870 -0.022 0.000 0.998 101 L CA -0.336 54.489 54.840 -0.025 0.000 0.820 101 L CB 2.388 44.434 42.059 -0.020 0.000 1.270 101 L HN 0.475 nan 8.230 nan 0.000 0.415 102 T N 2.725 117.264 114.554 -0.025 0.000 2.743 102 T HA 0.564 4.914 4.350 -0.001 0.000 0.292 102 T C -0.337 174.341 174.700 -0.037 0.000 0.972 102 T CA -0.372 61.712 62.100 -0.026 0.000 0.967 102 T CB 1.077 69.933 68.868 -0.020 0.000 0.926 102 T HN 0.682 nan 8.240 nan 0.000 0.459 103 T N 1.381 115.911 114.554 -0.040 0.000 2.868 103 T HA 0.359 4.709 4.350 -0.001 0.000 0.306 103 T C 0.656 175.310 174.700 -0.076 0.000 1.224 103 T CA -0.815 61.246 62.100 -0.065 0.000 1.012 103 T CB 1.083 69.924 68.868 -0.046 0.000 1.221 103 T HN 0.501 nan 8.240 nan 0.000 0.499 104 N N 1.321 119.925 118.700 -0.160 0.000 2.467 104 N HA 0.219 4.959 4.740 -0.001 0.000 0.184 104 N C 1.515 176.976 175.510 -0.083 0.000 1.106 104 N CA 1.199 54.136 53.050 -0.189 0.000 0.892 104 N CB -0.226 37.867 38.487 -0.657 0.000 0.969 104 N HN 1.198 nan 8.380 nan 0.000 0.454 105 G N -0.148 108.613 108.800 -0.064 0.000 2.184 105 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.264 105 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.264 105 G C 0.647 175.568 174.900 0.035 0.000 0.975 105 G CA 0.484 45.591 45.100 0.012 0.000 0.642 105 G HN 0.408 nan 8.290 nan 0.000 0.536 106 L N 0.079 121.299 121.223 -0.004 0.000 2.083 106 L HA 0.271 4.611 4.340 -0.001 0.000 0.209 106 L C 2.239 179.131 176.870 0.037 0.000 1.083 106 L CA 2.239 57.112 54.840 0.054 0.000 0.752 106 L CB -0.161 41.936 42.059 0.062 0.000 0.899 106 L HN 0.401 nan 8.230 nan 0.000 0.433 107 L N -1.447 119.793 121.223 0.029 0.000 2.700 107 L HA 0.082 4.421 4.340 -0.001 0.000 0.234 107 L C 1.862 178.771 176.870 0.064 0.000 1.156 107 L CA -0.278 54.595 54.840 0.054 0.000 0.946 107 L CB -0.095 42.055 42.059 0.151 0.000 1.216 107 L HN 0.242 nan 8.230 nan 0.000 0.493 108 L N -0.062 121.201 121.223 0.067 0.000 2.012 108 L HA -0.252 4.088 4.340 -0.001 0.000 0.210 108 L C 2.418 179.336 176.870 0.081 0.000 1.073 108 L CA 1.645 56.557 54.840 0.120 0.000 0.748 108 L CB -0.465 41.695 42.059 0.169 0.000 0.891 108 L HN 0.292 nan 8.230 nan 0.000 0.431 109 K N -0.102 120.209 120.400 -0.149 0.000 2.209 109 K HA -0.212 4.107 4.320 -0.001 0.000 0.204 109 K C 2.107 178.498 176.600 -0.349 0.000 1.048 109 K CA 1.108 57.051 56.287 -0.573 0.000 0.940 109 K CB -0.077 32.050 32.500 -0.622 0.000 0.729 109 K HN 0.214 nan 8.250 nan 0.000 0.451 110 K N -0.016 120.225 120.400 -0.265 0.000 2.076 110 K HA -0.081 4.239 4.320 -0.001 0.000 0.204 110 K C 1.417 177.745 176.600 -0.453 0.000 1.051 110 K CA 1.071 57.117 56.287 -0.402 0.000 0.949 110 K CB 0.260 32.432 32.500 -0.547 0.000 0.726 110 K HN 0.200 nan 8.250 nan 0.000 0.443 111 H N -2.223 116.864 119.070 0.027 0.000 3.170 111 H HA 0.206 4.762 4.556 -0.001 0.000 0.264 111 H C 1.539 176.922 175.328 0.091 0.000 1.113 111 H CA 0.495 56.573 56.048 0.050 0.000 1.194 111 H CB 0.950 30.732 29.762 0.034 0.000 1.553 111 H HN 0.321 nan 8.280 nan 0.000 0.538 112 G N 1.060 109.995 108.800 0.224 0.000 2.421 112 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.216 112 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.216 112 G C 1.693 176.723 174.900 0.217 0.000 1.171 112 G CA 0.811 46.059 45.100 0.246 0.000 0.775 112 G HN 0.250 nan 8.290 nan 0.000 0.543 113 Q N 0.523 120.452 119.800 0.214 0.000 2.030 113 Q HA -0.059 4.280 4.340 -0.001 0.000 0.204 113 Q C 2.427 178.533 176.000 0.178 0.000 0.986 113 Q CA 2.016 57.919 55.803 0.167 0.000 0.843 113 Q CB -0.370 28.451 28.738 0.138 0.000 0.904 113 Q HN 0.513 nan 8.270 nan 0.000 0.420 114 K N -0.599 119.892 120.400 0.152 0.000 2.152 114 K HA -0.130 4.189 4.320 -0.001 0.000 0.206 114 K C 1.955 178.623 176.600 0.115 0.000 1.048 114 K CA 1.197 57.561 56.287 0.127 0.000 0.933 114 K CB -0.147 32.431 32.500 0.131 0.000 0.721 114 K HN 0.255 nan 8.250 nan 0.000 0.447 115 L N -0.474 120.828 121.223 0.132 0.000 2.027 115 L HA -0.196 4.144 4.340 -0.001 0.000 0.206 115 L C 2.384 179.302 176.870 0.081 0.000 1.074 115 L CA 1.379 56.272 54.840 0.088 0.000 0.745 115 L CB -0.630 41.481 42.059 0.086 0.000 0.898 115 L HN 0.252 nan 8.230 nan 0.000 0.433 116 Y N 1.292 121.599 120.300 0.012 0.000 2.128 116 Y HA -0.322 4.227 4.550 -0.001 0.000 0.284 116 Y C 2.331 178.227 175.900 -0.006 0.000 1.154 116 Y CA 1.889 59.986 58.100 -0.004 0.000 1.149 116 Y CB -0.205 38.249 38.460 -0.010 0.000 0.976 116 Y HN 0.215 nan 8.280 nan 0.000 0.505 117 D N 0.205 120.724 120.400 0.198 0.000 2.172 117 D HA -0.221 4.418 4.640 -0.001 0.000 0.196 117 D C 2.019 178.298 176.300 -0.034 0.000 0.999 117 D CA 1.655 55.712 54.000 0.094 0.000 0.856 117 D CB -0.490 40.376 40.800 0.109 0.000 0.934 117 D HN 0.503 nan 8.370 nan 0.000 0.453 118 A N -1.086 121.710 122.820 -0.039 0.000 2.218 118 A HA 0.444 4.764 4.320 -0.001 0.000 0.209 118 A C 1.739 179.260 177.584 -0.105 0.000 1.168 118 A CA 1.232 53.233 52.037 -0.060 0.000 0.804 118 A CB 0.261 19.233 19.000 -0.046 0.000 0.834 118 A HN 0.296 nan 8.150 nan 0.000 0.482 119 G N -1.673 107.027 108.800 -0.166 0.000 2.227 119 G HA2 -0.113 3.847 3.960 -0.001 0.000 0.168 119 G HA3 -0.113 3.847 3.960 -0.001 0.000 0.168 119 G C 0.068 174.853 174.900 -0.193 0.000 1.006 119 G CA -0.088 44.889 45.100 -0.205 0.000 0.684 119 G HN 0.340 nan 8.290 nan 0.000 0.489 120 L N 1.297 122.433 121.223 -0.145 0.000 2.513 120 L HA 0.343 4.682 4.340 -0.001 0.000 0.272 120 L C 1.330 178.143 176.870 -0.095 0.000 1.187 120 L CA 0.059 54.845 54.840 -0.089 0.000 0.895 120 L CB 0.515 42.557 42.059 -0.028 0.000 1.147 120 L HN 0.163 nan 8.230 nan 0.000 0.483 121 R N 3.910 124.371 120.500 -0.066 0.000 2.469 121 R HA 0.258 4.598 4.340 -0.001 0.000 0.250 121 R C -0.142 176.163 176.300 0.009 0.000 0.909 121 R CA 0.074 56.158 56.100 -0.025 0.000 1.050 121 R CB 0.713 30.979 30.300 -0.057 0.000 1.256 121 R HN 0.584 nan 8.270 nan 0.000 0.550 122 R N 1.223 121.719 120.500 -0.007 0.000 2.513 122 R HA 0.525 4.865 4.340 -0.001 0.000 0.301 122 R C -0.483 175.814 176.300 -0.004 0.000 0.968 122 R CA -0.573 55.524 56.100 -0.005 0.000 0.872 122 R CB 2.279 32.568 30.300 -0.019 0.000 1.177 122 R HN 0.000 nan 8.270 nan 0.000 0.444 123 I N -0.480 120.091 120.570 0.001 0.000 2.582 123 I HA 0.467 4.636 4.170 -0.001 0.000 0.292 123 I C -0.881 175.228 176.117 -0.014 0.000 1.066 123 I CA -0.955 60.343 61.300 -0.003 0.000 1.053 123 I CB 2.416 40.423 38.000 0.013 0.000 1.241 123 I HN 0.355 nan 8.210 nan 0.000 0.421 124 N N 5.043 123.731 118.700 -0.020 0.000 2.421 124 N HA 0.440 5.179 4.740 -0.001 0.000 0.285 124 N C -1.021 174.469 175.510 -0.035 0.000 1.027 124 N CA -0.626 52.403 53.050 -0.034 0.000 0.918 124 N CB 2.889 41.357 38.487 -0.031 0.000 1.152 124 N HN 0.398 nan 8.380 nan 0.000 0.485 125 V N 1.801 121.684 119.914 -0.052 0.000 2.350 125 V HA 0.156 4.275 4.120 -0.001 0.000 0.276 125 V C 0.363 176.430 176.094 -0.044 0.000 1.028 125 V CA -0.675 61.601 62.300 -0.039 0.000 0.860 125 V CB 1.121 32.925 31.823 -0.031 0.000 0.990 125 V HN 0.605 nan 8.190 nan 0.000 0.453 126 S N 5.903 121.601 115.700 -0.003 0.000 2.510 126 S HA 0.523 4.993 4.470 -0.001 0.000 0.279 126 S C -0.377 174.265 174.600 0.070 0.000 1.284 126 S CA -0.178 58.047 58.200 0.042 0.000 1.059 126 S CB 0.550 63.807 63.200 0.095 0.000 0.901 126 S HN 0.562 nan 8.310 nan 0.000 0.491 127 L N 3.338 124.576 121.223 0.026 0.000 2.568 127 L HA 0.440 4.780 4.340 -0.001 0.000 0.262 127 L C -0.377 176.482 176.870 -0.018 0.000 0.980 127 L CA -0.181 54.626 54.840 -0.055 0.000 0.882 127 L CB 1.509 43.487 42.059 -0.134 0.000 1.198 127 L HN 0.402 nan 8.230 nan 0.000 0.425 128 D N 2.674 123.136 120.400 0.102 0.000 2.277 128 D HA 0.371 5.011 4.640 -0.001 0.000 0.208 128 D C 0.435 176.807 176.300 0.120 0.000 0.962 128 D CA 1.397 55.503 54.000 0.177 0.000 0.865 128 D CB 0.535 41.530 40.800 0.324 0.000 0.939 128 D HN 0.580 nan 8.370 nan 0.000 0.510 129 A N -0.629 122.190 122.820 -0.002 0.000 2.594 129 A HA 0.593 4.912 4.320 -0.001 0.000 0.291 129 A C -0.159 177.315 177.584 -0.183 0.000 1.105 129 A CA -0.608 51.422 52.037 -0.013 0.000 0.694 129 A CB 0.862 19.927 19.000 0.108 0.000 1.291 129 A HN 0.040 nan 8.150 nan 0.000 0.410 130 I N -0.626 119.885 120.570 -0.099 0.000 4.288 130 I HA 0.128 4.297 4.170 -0.001 0.000 0.331 130 I C 0.028 176.083 176.117 -0.104 0.000 1.322 130 I CA 0.204 61.407 61.300 -0.161 0.000 1.149 130 I CB 0.217 38.111 38.000 -0.177 0.000 1.112 130 I HN 0.827 nan 8.210 nan 0.000 0.403 131 D N 0.872 121.253 120.400 -0.032 0.000 2.351 131 D HA -0.038 4.602 4.640 -0.001 0.000 0.251 131 D C 0.894 177.229 176.300 0.057 0.000 1.137 131 D CA 0.317 54.318 54.000 0.002 0.000 0.879 131 D CB 0.981 41.790 40.800 0.014 0.000 1.181 131 D HN 0.024 nan 8.370 nan 0.000 0.448 132 D N 1.943 122.372 120.400 0.048 0.000 2.097 132 D HA -0.121 4.518 4.640 -0.001 0.000 0.197 132 D C 1.667 178.015 176.300 0.080 0.000 0.984 132 D CA 1.286 55.339 54.000 0.088 0.000 0.826 132 D CB -0.133 40.695 40.800 0.048 0.000 0.973 132 D HN 0.485 nan 8.370 nan 0.000 0.460 133 T N 1.450 116.027 114.554 0.039 0.000 2.708 133 T HA -0.088 4.262 4.350 -0.001 0.000 0.266 133 T C 2.072 176.783 174.700 0.018 0.000 1.037 133 T CA 0.349 62.457 62.100 0.013 0.000 1.146 133 T CB -0.331 68.538 68.868 0.003 0.000 0.865 133 T HN 0.112 nan 8.240 nan 0.000 0.435 134 L N -0.112 121.139 121.223 0.046 0.000 2.046 134 L HA -0.072 4.268 4.340 -0.001 0.000 0.208 134 L C 2.324 179.255 176.870 0.100 0.000 1.077 134 L CA 1.651 56.526 54.840 0.058 0.000 0.747 134 L CB -0.361 41.737 42.059 0.065 0.000 0.896 134 L HN 0.215 nan 8.230 nan 0.000 0.432 135 F N 0.883 120.810 119.950 -0.039 0.000 2.146 135 F HA -0.234 4.292 4.527 -0.001 0.000 0.298 135 F C 2.569 178.303 175.800 -0.110 0.000 1.096 135 F CA 1.560 59.528 58.000 -0.054 0.000 1.275 135 F CB -0.459 38.518 39.000 -0.037 0.000 1.008 135 F HN 0.123 nan 8.300 nan 0.000 0.480 136 Q N -0.379 119.283 119.800 -0.230 0.000 2.152 136 Q HA -0.231 4.108 4.340 -0.001 0.000 0.206 136 Q C 2.360 178.183 176.000 -0.296 0.000 0.985 136 Q CA 2.285 57.889 55.803 -0.332 0.000 0.863 136 Q CB -0.383 28.252 28.738 -0.172 0.000 0.904 136 Q HN 0.521 nan 8.270 nan 0.000 0.422 137 S N -0.824 114.773 115.700 -0.172 0.000 2.527 137 S HA 0.027 4.496 4.470 -0.001 0.000 0.222 137 S C 1.681 176.205 174.600 -0.127 0.000 0.985 137 S CA 0.181 58.307 58.200 -0.123 0.000 0.921 137 S CB -0.027 63.136 63.200 -0.061 0.000 0.772 137 S HN 0.283 nan 8.310 nan 0.000 0.529 138 I N 2.634 123.109 120.570 -0.157 0.000 2.429 138 I HA -0.050 4.119 4.170 -0.001 0.000 0.247 138 I C 2.341 178.301 176.117 -0.263 0.000 1.099 138 I CA 1.265 62.494 61.300 -0.117 0.000 1.422 138 I CB -0.346 37.684 38.000 0.050 0.000 1.112 138 I HN 0.475 nan 8.210 nan 0.000 0.430 139 N N -0.362 118.010 118.700 -0.545 0.000 2.416 139 N HA -0.128 4.611 4.740 -0.001 0.000 0.177 139 N C 0.606 175.811 175.510 -0.508 0.000 1.036 139 N CA 0.522 53.143 53.050 -0.715 0.000 0.901 139 N CB -0.244 37.276 38.487 -1.612 0.000 0.976 139 N HN 0.115 nan 8.380 nan 0.000 0.444 140 N N -0.514 117.949 118.700 -0.396 0.000 2.753 140 N HA -0.166 4.573 4.740 -0.001 0.000 0.251 140 N C -0.590 174.788 175.510 -0.220 0.000 1.097 140 N CA 0.622 53.526 53.050 -0.243 0.000 0.786 140 N CB -0.628 37.766 38.487 -0.155 0.000 1.137 140 N HN 0.488 nan 8.380 nan 0.000 0.566 141 R N 0.190 120.501 120.500 -0.314 0.000 2.616 141 R HA 0.184 4.524 4.340 -0.001 0.000 0.427 141 R C 0.247 176.418 176.300 -0.214 0.000 1.030 141 R CA -0.286 55.686 56.100 -0.213 0.000 1.133 141 R CB -0.280 29.926 30.300 -0.156 0.000 1.444 141 R HN 0.274 nan 8.270 nan 0.000 0.578 142 N N 0.279 118.832 118.700 -0.244 0.000 2.782 142 N HA -0.161 4.579 4.740 -0.001 0.000 0.251 142 N C -0.548 174.862 175.510 -0.168 0.000 1.101 142 N CA 0.650 53.595 53.050 -0.175 0.000 0.764 142 N CB -0.612 37.816 38.487 -0.099 0.000 1.122 142 N HN 0.156 nan 8.380 nan 0.000 0.561 143 I N 1.150 121.549 120.570 -0.285 0.000 2.337 143 I HA 0.124 4.293 4.170 -0.001 0.000 0.291 143 I C 0.921 176.983 176.117 -0.091 0.000 1.046 143 I CA -0.104 61.090 61.300 -0.177 0.000 1.324 143 I CB 0.561 38.440 38.000 -0.202 0.000 1.409 143 I HN 0.034 nan 8.210 nan 0.000 0.494 144 K N 3.998 124.444 120.400 0.077 0.000 2.295 144 K HA 0.295 4.614 4.320 -0.001 0.000 0.270 144 K C 1.155 177.964 176.600 0.349 0.000 1.011 144 K CA -0.079 56.316 56.287 0.180 0.000 0.953 144 K CB 0.973 33.527 32.500 0.091 0.000 0.956 144 K HN 0.693 nan 8.250 nan 0.000 0.477 145 A N 1.927 124.936 122.820 0.315 0.000 1.930 145 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 145 A C 2.021 179.591 177.584 -0.024 0.000 1.175 145 A CA 1.691 53.738 52.037 0.016 0.000 0.627 145 A CB -0.658 18.240 19.000 -0.170 0.000 0.815 145 A HN 0.834 nan 8.150 nan 0.000 0.443 146 T N 0.155 114.708 114.554 -0.001 0.000 2.721 146 T HA -0.167 4.183 4.350 -0.001 0.000 0.268 146 T C 1.954 176.677 174.700 0.038 0.000 1.038 146 T CA 2.130 64.226 62.100 -0.006 0.000 1.145 146 T CB -0.493 68.378 68.868 0.005 0.000 0.858 146 T HN 0.615 nan 8.240 nan 0.000 0.459 147 T N 2.224 116.826 114.554 0.080 0.000 2.701 147 T HA -0.014 4.335 4.350 -0.001 0.000 0.263 147 T C 1.939 176.705 174.700 0.110 0.000 1.040 147 T CA 0.796 62.953 62.100 0.095 0.000 1.147 147 T CB -0.245 68.695 68.868 0.120 0.000 0.865 147 T HN 0.224 nan 8.240 nan 0.000 0.426 148 I N 1.600 122.254 120.570 0.141 0.000 2.264 148 I HA -0.103 4.066 4.170 -0.001 0.000 0.248 148 I C 2.339 178.515 176.117 0.099 0.000 1.111 148 I CA 1.227 62.604 61.300 0.127 0.000 1.382 148 I CB -1.569 36.507 38.000 0.126 0.000 1.060 148 I HN 0.275 nan 8.210 nan 0.000 0.418 149 L N 0.227 121.485 121.223 0.060 0.000 2.083 149 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 149 L C 2.471 179.421 176.870 0.134 0.000 1.083 149 L CA 1.281 56.175 54.840 0.090 0.000 0.752 149 L CB -0.628 41.405 42.059 -0.044 0.000 0.899 149 L HN 0.276 nan 8.230 nan 0.000 0.433 150 E N -0.430 119.832 120.200 0.102 0.000 2.106 150 E HA -0.203 4.146 4.350 -0.001 0.000 0.192 150 E C 2.326 179.006 176.600 0.134 0.000 0.984 150 E CA 0.815 57.279 56.400 0.107 0.000 0.806 150 E CB 0.037 29.781 29.700 0.073 0.000 0.750 150 E HN 0.472 nan 8.360 nan 0.000 0.458 151 Q N 0.300 120.175 119.800 0.126 0.000 2.119 151 Q HA -0.123 4.217 4.340 -0.001 0.000 0.201 151 Q C 2.314 178.424 176.000 0.184 0.000 0.972 151 Q CA 0.956 56.847 55.803 0.148 0.000 0.847 151 Q CB -0.204 28.602 28.738 0.114 0.000 0.903 151 Q HN 0.386 nan 8.270 nan 0.000 0.433 152 I N 1.408 122.077 120.570 0.165 0.000 2.179 152 I HA -0.285 3.885 4.170 -0.001 0.000 0.242 152 I C 1.678 177.887 176.117 0.153 0.000 1.088 152 I CA 1.343 62.742 61.300 0.165 0.000 1.357 152 I CB -0.209 37.924 38.000 0.221 0.000 1.051 152 I HN 0.074 nan 8.210 nan 0.000 0.409 153 D N -0.257 120.242 120.400 0.166 0.000 2.117 153 D HA -0.244 4.396 4.640 -0.001 0.000 0.197 153 D C 1.911 178.271 176.300 0.100 0.000 0.987 153 D CA 1.262 55.337 54.000 0.125 0.000 0.829 153 D CB -0.410 40.466 40.800 0.126 0.000 0.961 153 D HN 0.385 nan 8.370 nan 0.000 0.460 154 Y N 1.441 121.762 120.300 0.035 0.000 2.181 154 Y HA -0.194 4.355 4.550 -0.001 0.000 0.288 154 Y C 2.177 178.078 175.900 0.002 0.000 1.146 154 Y CA 1.747 59.854 58.100 0.012 0.000 1.164 154 Y CB -0.346 38.120 38.460 0.011 0.000 0.982 154 Y HN -0.049 nan 8.280 nan 0.000 0.515 155 A N -0.227 122.568 122.820 -0.042 0.000 1.877 155 A HA -0.216 4.104 4.320 -0.001 0.000 0.216 155 A C 2.346 179.842 177.584 -0.147 0.000 1.186 155 A CA 2.623 54.600 52.037 -0.099 0.000 0.620 155 A CB -1.635 17.398 19.000 0.056 0.000 0.822 155 A HN 0.626 nan 8.150 nan 0.000 0.443 156 T N -1.485 113.024 114.554 -0.074 0.000 2.833 156 T HA -0.162 4.187 4.350 -0.001 0.000 0.269 156 T C 1.996 176.617 174.700 -0.131 0.000 1.054 156 T CA 2.061 64.122 62.100 -0.065 0.000 1.135 156 T CB -0.840 68.023 68.868 -0.009 0.000 0.869 156 T HN 0.737 nan 8.240 nan 0.000 0.466 157 S N 2.175 117.763 115.700 -0.188 0.000 2.447 157 S HA 0.001 4.471 4.470 -0.001 0.000 0.233 157 S C 2.035 176.457 174.600 -0.296 0.000 1.006 157 S CA 0.754 58.830 58.200 -0.208 0.000 0.957 157 S CB -0.980 62.113 63.200 -0.178 0.000 0.773 157 S HN 0.880 nan 8.310 nan 0.000 0.507 158 I N -3.271 117.042 120.570 -0.428 0.000 3.968 158 I HA 0.576 4.746 4.170 -0.001 0.000 0.328 158 I C 1.324 177.082 176.117 -0.598 0.000 1.290 158 I CA 0.255 61.239 61.300 -0.527 0.000 1.163 158 I CB 0.100 37.724 38.000 -0.626 0.000 1.024 158 I HN 0.360 nan 8.210 nan 0.000 0.413 159 G N 1.907 110.521 108.800 -0.311 0.000 2.148 159 G HA2 -0.108 3.851 3.960 -0.001 0.000 0.157 159 G HA3 -0.108 3.851 3.960 -0.001 0.000 0.157 159 G C -0.178 174.785 174.900 0.106 0.000 1.012 159 G CA -0.362 44.677 45.100 -0.101 0.000 0.677 159 G HN 0.273 nan 8.290 nan 0.000 0.506 160 L N 1.105 122.353 121.223 0.042 0.000 2.371 160 L HA 0.364 4.703 4.340 -0.001 0.000 0.272 160 L C 0.738 177.630 176.870 0.037 0.000 1.124 160 L CA -0.756 54.135 54.840 0.084 0.000 0.816 160 L CB 1.096 43.194 42.059 0.066 0.000 1.129 160 L HN 0.254 nan 8.230 nan 0.000 0.448 161 N N 2.334 121.055 118.700 0.036 0.000 2.408 161 N HA 0.196 4.935 4.740 -0.001 0.000 0.257 161 N C -1.214 174.303 175.510 0.012 0.000 1.064 161 N CA -0.371 52.690 53.050 0.018 0.000 0.952 161 N CB 1.280 39.773 38.487 0.010 0.000 1.093 161 N HN 0.223 nan 8.380 nan 0.000 0.490 162 V N 4.290 124.210 119.914 0.010 0.000 2.394 162 V HA 0.335 4.454 4.120 -0.001 0.000 0.282 162 V C 0.048 176.124 176.094 -0.029 0.000 1.031 162 V CA -0.581 61.717 62.300 -0.003 0.000 0.881 162 V CB 1.332 33.163 31.823 0.014 0.000 0.982 162 V HN 0.580 nan 8.190 nan 0.000 0.451 163 K N 3.198 123.567 120.400 -0.052 0.000 2.208 163 K HA 0.819 5.138 4.320 -0.001 0.000 0.247 163 K C -1.274 175.228 176.600 -0.163 0.000 0.953 163 K CA -0.813 55.418 56.287 -0.094 0.000 0.837 163 K CB 2.507 34.977 32.500 -0.049 0.000 1.131 163 K HN 0.398 nan 8.250 nan 0.000 0.431 164 V N 1.536 121.284 119.914 -0.276 0.000 2.581 164 V HA 0.294 4.413 4.120 -0.001 0.000 0.303 164 V C -0.701 175.228 176.094 -0.274 0.000 1.041 164 V CA -0.968 61.125 62.300 -0.345 0.000 0.907 164 V CB 1.641 33.041 31.823 -0.704 0.000 0.994 164 V HN 0.749 nan 8.190 nan 0.000 0.442 165 N N 2.125 120.715 118.700 -0.183 0.000 2.372 165 N HA 0.681 5.421 4.740 -0.001 0.000 0.285 165 N C -1.366 174.092 175.510 -0.086 0.000 1.008 165 N CA -0.481 52.496 53.050 -0.123 0.000 0.880 165 N CB 2.324 40.788 38.487 -0.039 0.000 1.239 165 N HN 0.425 nan 8.380 nan 0.000 0.484 166 V N 2.547 122.408 119.914 -0.089 0.000 2.483 166 V HA 0.333 4.452 4.120 -0.001 0.000 0.297 166 V C -0.181 175.986 176.094 0.122 0.000 1.027 166 V CA -0.831 61.490 62.300 0.034 0.000 0.855 166 V CB 1.755 33.611 31.823 0.055 0.000 0.995 166 V HN 0.325 nan 8.190 nan 0.000 0.424 167 V N 6.297 126.288 119.914 0.128 0.000 2.432 167 V HA 0.454 4.574 4.120 -0.001 0.000 0.275 167 V C -0.029 176.113 176.094 0.080 0.000 1.043 167 V CA -0.298 62.054 62.300 0.086 0.000 0.925 167 V CB 1.430 33.235 31.823 -0.030 0.000 0.985 167 V HN 0.679 nan 8.190 nan 0.000 0.466 168 I N 5.123 125.746 120.570 0.088 0.000 2.321 168 I HA 0.360 4.530 4.170 -0.001 0.000 0.291 168 I C 0.101 176.204 176.117 -0.024 0.000 0.998 168 I CA -0.032 61.294 61.300 0.044 0.000 1.227 168 I CB 1.248 39.280 38.000 0.052 0.000 1.368 168 I HN 0.643 nan 8.210 nan 0.000 0.466 169 Q N 6.063 125.784 119.800 -0.131 0.000 2.293 169 Q HA 0.387 4.726 4.340 -0.001 0.000 0.261 169 Q C -0.559 175.365 176.000 -0.126 0.000 0.960 169 Q CA -0.943 54.707 55.803 -0.255 0.000 0.882 169 Q CB 2.424 30.871 28.738 -0.485 0.000 1.275 169 Q HN 0.388 nan 8.270 nan 0.000 0.445 170 K N 0.678 121.028 120.400 -0.084 0.000 2.368 170 K HA 0.203 4.523 4.320 -0.001 0.000 0.282 170 K C 0.664 177.233 176.600 -0.052 0.000 1.035 170 K CA 1.124 57.384 56.287 -0.045 0.000 0.973 170 K CB 0.262 32.756 32.500 -0.011 0.000 0.957 170 K HN 0.894 nan 8.250 nan 0.000 0.474 171 G N 3.641 112.418 108.800 -0.038 0.000 2.284 171 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.230 171 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.230 171 G C 0.628 175.508 174.900 -0.034 0.000 1.021 171 G CA 0.234 45.314 45.100 -0.032 0.000 0.619 171 G HN 0.506 nan 8.290 nan 0.000 0.510 172 I N 1.467 122.009 120.570 -0.047 0.000 3.700 172 I HA 0.181 4.351 4.170 -0.001 0.000 0.232 172 I C 1.706 177.817 176.117 -0.010 0.000 1.033 172 I CA 1.652 62.933 61.300 -0.032 0.000 1.525 172 I CB -1.294 36.676 38.000 -0.049 0.000 1.411 172 I HN 0.405 nan 8.210 nan 0.000 0.458 173 N N 1.099 119.795 118.700 -0.006 0.000 2.275 173 N HA -0.054 4.686 4.740 -0.001 0.000 0.236 173 N C 0.542 176.051 175.510 -0.001 0.000 1.154 173 N CA 0.004 53.065 53.050 0.018 0.000 0.866 173 N CB -0.498 38.025 38.487 0.061 0.000 1.093 173 N HN 0.429 nan 8.380 nan 0.000 0.515 174 D N 0.507 120.890 120.400 -0.027 0.000 2.317 174 D HA -0.160 4.480 4.640 -0.001 0.000 0.211 174 D C 0.116 176.376 176.300 -0.065 0.000 0.966 174 D CA 0.507 54.477 54.000 -0.051 0.000 0.876 174 D CB -0.204 40.564 40.800 -0.053 0.000 0.927 174 D HN 0.437 nan 8.370 nan 0.000 0.519 175 D N 0.206 120.578 120.400 -0.046 0.000 2.325 175 D HA -0.049 4.591 4.640 -0.001 0.000 0.234 175 D C 1.073 177.346 176.300 -0.044 0.000 1.122 175 D CA -0.039 53.928 54.000 -0.055 0.000 0.850 175 D CB 0.222 40.998 40.800 -0.041 0.000 0.921 175 D HN 0.112 nan 8.370 nan 0.000 0.513 176 Q N 0.158 119.943 119.800 -0.025 0.000 2.319 176 Q HA 0.217 4.557 4.340 -0.001 0.000 0.209 176 Q C 2.262 178.278 176.000 0.026 0.000 0.884 176 Q CA -0.149 55.661 55.803 0.011 0.000 0.938 176 Q CB 0.671 29.439 28.738 0.049 0.000 1.098 176 Q HN 0.450 nan 8.270 nan 0.000 0.517 177 I N -0.026 120.503 120.570 -0.069 0.000 2.286 177 I HA -0.268 3.901 4.170 -0.001 0.000 0.248 177 I C 1.600 177.661 176.117 -0.095 0.000 1.115 177 I CA 1.122 62.294 61.300 -0.213 0.000 1.392 177 I CB -0.049 37.680 38.000 -0.451 0.000 1.065 177 I HN 0.101 nan 8.210 nan 0.000 0.418 178 I N 0.398 120.939 120.570 -0.049 0.000 2.494 178 I HA -0.045 4.124 4.170 -0.001 0.000 0.250 178 I C -0.567 175.643 176.117 0.155 0.000 1.112 178 I CA 0.865 62.212 61.300 0.078 0.000 1.438 178 I CB -1.115 36.781 38.000 -0.173 0.000 1.111 178 I HN 0.095 nan 8.210 nan 0.000 0.431 179 P HA -0.082 nan 4.420 nan 0.000 0.229 179 P C 1.704 179.066 177.300 0.103 0.000 1.160 179 P CA 1.470 64.615 63.100 0.074 0.000 0.777 179 P CB 0.054 31.761 31.700 0.010 0.000 0.814 180 M N -1.281 118.411 119.600 0.153 0.000 2.287 180 M HA 0.019 4.499 4.480 -0.001 0.000 0.266 180 M C 2.304 178.804 176.300 0.334 0.000 1.079 180 M CA 1.069 56.523 55.300 0.257 0.000 1.146 180 M CB -0.518 32.296 32.600 0.357 0.000 1.374 180 M HN -0.123 nan 8.290 nan 0.000 0.435 181 L N 0.240 121.608 121.223 0.242 0.000 2.012 181 L HA -0.249 4.091 4.340 -0.001 0.000 0.210 181 L C 2.465 179.280 176.870 -0.092 0.000 1.073 181 L CA 1.633 56.482 54.840 0.015 0.000 0.748 181 L CB -0.440 41.398 42.059 -0.369 0.000 0.891 181 L HN 0.322 nan 8.230 nan 0.000 0.431 182 E N -0.438 119.831 120.200 0.116 0.000 2.031 182 E HA -0.315 4.034 4.350 -0.001 0.000 0.193 182 E C 2.150 178.772 176.600 0.036 0.000 0.994 182 E CA 1.641 58.159 56.400 0.195 0.000 0.800 182 E CB -0.466 29.442 29.700 0.346 0.000 0.752 182 E HN 0.420 nan 8.360 nan 0.000 0.447 183 Y N -0.451 119.778 120.300 -0.119 0.000 2.181 183 Y HA -0.185 4.365 4.550 -0.001 0.000 0.288 183 Y C 1.598 177.275 175.900 -0.371 0.000 1.146 183 Y CA 2.042 59.959 58.100 -0.305 0.000 1.164 183 Y CB -0.202 37.958 38.460 -0.500 0.000 0.982 183 Y HN 0.115 nan 8.280 nan 0.000 0.515 184 F N 0.211 120.208 119.950 0.079 0.000 2.416 184 F HA 0.003 4.529 4.527 -0.001 0.000 0.296 184 F C 2.426 178.158 175.800 -0.114 0.000 1.099 184 F CA 0.998 58.994 58.000 -0.007 0.000 1.427 184 F CB -0.320 38.719 39.000 0.065 0.000 1.079 184 F HN -0.091 nan 8.300 nan 0.000 0.536 185 K N 0.900 121.265 120.400 -0.059 0.000 2.074 185 K HA -0.281 4.039 4.320 -0.001 0.000 0.209 185 K C 1.974 178.437 176.600 -0.229 0.000 1.048 185 K CA 2.156 58.292 56.287 -0.253 0.000 0.926 185 K CB -0.503 31.701 32.500 -0.494 0.000 0.713 185 K HN 0.272 nan 8.250 nan 0.000 0.444 186 D N 0.272 120.557 120.400 -0.192 0.000 2.117 186 D HA -0.141 4.499 4.640 -0.001 0.000 0.198 186 D C 1.200 177.432 176.300 -0.114 0.000 0.982 186 D CA 0.917 54.818 54.000 -0.166 0.000 0.828 186 D CB 0.229 40.899 40.800 -0.217 0.000 0.967 186 D HN 0.107 nan 8.370 nan 0.000 0.464 187 K N 0.274 120.579 120.400 -0.157 0.000 2.525 187 K HA -0.047 4.273 4.320 -0.001 0.000 0.192 187 K C 0.095 176.780 176.600 0.142 0.000 1.029 187 K CA 0.086 56.349 56.287 -0.040 0.000 1.029 187 K CB -0.444 32.026 32.500 -0.050 0.000 0.814 187 K HN 0.403 nan 8.250 nan 0.000 0.503 188 H N -0.340 118.727 119.070 -0.006 0.000 2.756 188 H HA -0.184 4.372 4.556 -0.001 0.000 0.315 188 H C -0.497 174.864 175.328 0.056 0.000 1.210 188 H CA 0.548 56.610 56.048 0.023 0.000 1.150 188 H CB -1.615 28.151 29.762 0.008 0.000 1.463 188 H HN 0.157 nan 8.280 nan 0.000 0.427 189 I N 1.161 121.828 120.570 0.160 0.000 2.433 189 I HA 0.091 4.261 4.170 -0.001 0.000 0.292 189 I C 0.770 176.937 176.117 0.084 0.000 1.001 189 I CA -0.356 61.027 61.300 0.139 0.000 1.119 189 I CB 2.009 40.135 38.000 0.210 0.000 1.289 189 I HN 0.160 nan 8.210 nan 0.000 0.438 190 E N 7.268 127.490 120.200 0.037 0.000 2.220 190 E HA 0.215 4.565 4.350 -0.001 0.000 0.272 190 E C -0.938 175.620 176.600 -0.070 0.000 1.099 190 E CA -0.153 56.272 56.400 0.043 0.000 0.907 190 E CB 0.740 30.479 29.700 0.066 0.000 1.022 190 E HN 0.461 nan 8.360 nan 0.000 0.428 191 I N 4.710 125.232 120.570 -0.079 0.000 2.359 191 I HA 0.362 4.531 4.170 -0.001 0.000 0.294 191 I C -0.730 175.213 176.117 -0.290 0.000 0.987 191 I CA -0.817 60.302 61.300 -0.303 0.000 1.225 191 I CB 0.625 38.393 38.000 -0.386 0.000 1.366 191 I HN 0.541 nan 8.210 nan 0.000 0.466 192 R N 6.398 126.670 120.500 -0.381 0.000 2.562 192 R HA 0.518 4.858 4.340 -0.001 0.000 0.298 192 R C -1.651 174.396 176.300 -0.422 0.000 0.961 192 R CA -0.359 55.571 56.100 -0.283 0.000 0.881 192 R CB 1.700 31.916 30.300 -0.139 0.000 1.159 192 R HN 0.395 nan 8.270 nan 0.000 0.450 193 F N 3.139 123.107 119.950 0.030 0.000 2.411 193 F HA 0.486 5.013 4.527 -0.001 0.000 0.352 193 F C 0.139 175.950 175.800 0.020 0.000 1.123 193 F CA -0.745 57.268 58.000 0.021 0.000 1.044 193 F CB 1.104 40.114 39.000 0.016 0.000 1.135 193 F HN 0.174 nan 8.300 nan 0.000 0.461 194 I N 2.820 123.505 120.570 0.192 0.000 2.377 194 I HA 0.223 4.392 4.170 -0.001 0.000 0.293 194 I C -0.041 176.142 176.117 0.111 0.000 0.987 194 I CA -0.712 60.661 61.300 0.122 0.000 1.185 194 I CB 1.388 39.440 38.000 0.087 0.000 1.341 194 I HN 0.556 nan 8.210 nan 0.000 0.455 195 E N 4.623 124.870 120.200 0.078 0.000 2.384 195 E HA 0.042 4.392 4.350 -0.001 0.000 0.266 195 E C -0.757 175.865 176.600 0.036 0.000 1.012 195 E CA -0.202 56.225 56.400 0.046 0.000 0.901 195 E CB 0.853 30.543 29.700 -0.018 0.000 0.967 195 E HN 0.313 nan 8.360 nan 0.000 0.435 196 F N 3.572 123.470 119.950 -0.088 0.000 2.495 196 F HA 0.122 4.648 4.527 -0.001 0.000 0.365 196 F C -0.112 175.626 175.800 -0.103 0.000 1.090 196 F CA 0.048 57.980 58.000 -0.114 0.000 1.235 196 F CB 0.340 39.273 39.000 -0.110 0.000 1.119 196 F HN 0.329 nan 8.300 nan 0.000 0.562 197 M N 5.984 125.153 119.600 -0.718 0.000 2.101 197 M HA 0.221 4.701 4.480 -0.001 0.000 0.340 197 M C -1.395 174.568 176.300 -0.562 0.000 1.057 197 M CA -0.308 54.722 55.300 -0.451 0.000 0.984 197 M CB 1.055 33.613 32.600 -0.069 0.000 1.560 197 M HN 0.560 nan 8.290 nan 0.000 0.435 198 D N 2.673 122.941 120.400 -0.220 0.000 2.970 198 D HA 0.412 5.051 4.640 -0.001 0.000 0.230 198 D C -1.510 174.853 176.300 0.104 0.000 1.276 198 D CA -0.284 53.660 54.000 -0.092 0.000 0.910 198 D CB 2.045 42.821 40.800 -0.039 0.000 1.590 198 D HN 0.241 nan 8.370 nan 0.000 0.551 199 V N 3.419 123.375 119.914 0.071 0.000 2.364 199 V HA 0.710 4.830 4.120 -0.001 0.000 0.272 199 V C 1.442 177.524 176.094 -0.021 0.000 1.036 199 V CA -0.437 61.845 62.300 -0.030 0.000 0.880 199 V CB 1.019 32.789 31.823 -0.089 0.000 0.991 199 V HN 0.612 nan 8.190 nan 0.000 0.460 200 G N 3.118 111.889 108.800 -0.048 0.000 2.570 200 G HA2 0.155 4.114 3.960 -0.001 0.000 0.276 200 G HA3 0.155 4.114 3.960 -0.001 0.000 0.276 200 G C 0.865 175.746 174.900 -0.030 0.000 1.346 200 G CA 0.162 45.251 45.100 -0.020 0.000 1.034 200 G HN 0.706 nan 8.290 nan 0.000 0.512 201 N N 0.421 119.114 118.700 -0.012 0.000 1.537 201 N HA -0.330 4.410 4.740 -0.001 0.000 0.124 201 N C 1.421 176.913 175.510 -0.031 0.000 0.519 201 N CA 3.418 56.460 53.050 -0.013 0.000 0.800 201 N CB -0.044 38.440 38.487 -0.006 0.000 0.746 201 N HN 0.866 nan 8.380 nan 0.000 1.327 202 D N -4.527 115.844 120.400 -0.048 0.000 1.730 202 D HA -0.110 4.529 4.640 -0.001 0.000 0.835 202 D C -1.187 175.069 176.300 -0.073 0.000 0.331 202 D CA 0.412 54.382 54.000 -0.049 0.000 1.259 202 D CB -1.061 39.717 40.800 -0.037 0.000 1.581 202 D HN 0.615 nan 8.370 nan 0.000 0.348 203 N N 1.253 119.883 118.700 -0.117 0.000 2.710 203 N HA 0.562 5.301 4.740 -0.001 0.000 0.244 203 N C -0.004 175.341 175.510 -0.275 0.000 1.321 203 N CA -0.370 52.586 53.050 -0.157 0.000 0.758 203 N CB 1.990 40.396 38.487 -0.136 0.000 1.284 203 N HN 0.371 nan 8.380 nan 0.000 0.530 204 G N 0.097 108.734 108.800 -0.271 0.000 2.857 204 G HA2 0.464 4.423 3.960 -0.001 0.000 0.217 204 G HA3 0.464 4.423 3.960 -0.001 0.000 0.217 204 G C -0.851 173.783 174.900 -0.444 0.000 1.357 204 G CA -1.082 43.762 45.100 -0.426 0.000 1.033 204 G HN 0.350 nan 8.290 nan 0.000 0.571 205 W N -0.595 120.493 121.300 -0.355 0.000 2.126 205 W HA 0.376 5.035 4.660 -0.001 0.000 0.346 205 W C -0.062 176.095 176.519 -0.604 0.000 1.279 205 W CA -0.242 56.756 57.345 -0.578 0.000 1.259 205 W CB 0.694 29.563 29.460 -0.985 0.000 1.133 205 W HN 0.216 nan 8.180 nan 0.000 0.592 206 D N 1.498 121.797 120.400 -0.167 0.000 2.392 206 D HA 0.173 4.813 4.640 -0.001 0.000 0.228 206 D C -0.340 175.868 176.300 -0.153 0.000 1.074 206 D CA -0.531 53.402 54.000 -0.112 0.000 0.838 206 D CB 0.351 41.173 40.800 0.036 0.000 1.067 206 D HN 0.234 nan 8.370 nan 0.000 0.511 207 F N 1.520 121.552 119.950 0.137 0.000 2.773 207 F HA -0.012 4.515 4.527 -0.001 0.000 0.304 207 F C 2.487 178.335 175.800 0.079 0.000 1.129 207 F CA -0.128 57.927 58.000 0.091 0.000 1.378 207 F CB 0.167 39.206 39.000 0.065 0.000 1.095 207 F HN 0.339 nan 8.300 nan 0.000 0.565 208 S N 1.523 117.349 115.700 0.209 0.000 2.382 208 S HA -0.210 4.259 4.470 -0.001 0.000 0.228 208 S C 0.951 175.622 174.600 0.117 0.000 1.027 208 S CA 1.192 59.480 58.200 0.147 0.000 0.991 208 S CB -0.450 62.818 63.200 0.113 0.000 0.823 208 S HN 0.588 nan 8.310 nan 0.000 0.469 209 K N 0.215 120.697 120.400 0.137 0.000 3.335 209 K HA 0.447 4.766 4.320 -0.001 0.000 0.179 209 K C -0.468 176.191 176.600 0.098 0.000 1.179 209 K CA -0.258 56.069 56.287 0.068 0.000 0.763 209 K CB 0.169 32.651 32.500 -0.031 0.000 1.022 209 K HN 0.537 nan 8.250 nan 0.000 0.560 210 V N -1.385 118.640 119.914 0.184 0.000 5.999 210 V HA -0.171 3.949 4.120 -0.001 0.000 0.275 210 V C -0.312 175.840 176.094 0.098 0.000 0.606 210 V CA 0.394 62.787 62.300 0.154 0.000 0.836 210 V CB -2.156 29.794 31.823 0.212 0.000 0.869 210 V HN 0.371 nan 8.190 nan 0.000 0.497 211 V N 4.215 124.164 119.914 0.058 0.000 2.370 211 V HA 0.647 4.767 4.120 -0.001 0.000 0.279 211 V C 1.232 177.340 176.094 0.023 0.000 1.029 211 V CA 0.377 62.690 62.300 0.022 0.000 0.870 211 V CB 1.750 33.564 31.823 -0.014 0.000 0.984 211 V HN 1.095 nan 8.190 nan 0.000 0.451 212 T N 2.244 116.805 114.554 0.012 0.000 2.887 212 T HA 0.100 4.449 4.350 -0.001 0.000 0.371 212 T C 1.252 175.953 174.700 0.001 0.000 1.126 212 T CA 0.560 62.663 62.100 0.004 0.000 1.043 212 T CB 0.604 69.459 68.868 -0.021 0.000 1.362 212 T HN 0.625 nan 8.240 nan 0.000 0.525 213 K N 0.162 120.565 120.400 0.006 0.000 1.995 213 K HA -0.093 4.226 4.320 -0.001 0.000 0.207 213 K C 1.948 178.547 176.600 -0.001 0.000 1.041 213 K CA 1.512 57.809 56.287 0.018 0.000 0.942 213 K CB -0.643 31.883 32.500 0.043 0.000 0.731 213 K HN 0.621 nan 8.250 nan 0.000 0.439 214 D N 1.143 121.542 120.400 -0.002 0.000 2.177 214 D HA -0.222 4.418 4.640 -0.001 0.000 0.189 214 D C 1.804 178.089 176.300 -0.024 0.000 1.002 214 D CA 1.818 55.812 54.000 -0.009 0.000 0.845 214 D CB -0.285 40.507 40.800 -0.013 0.000 0.960 214 D HN 0.342 nan 8.370 nan 0.000 0.447 215 E N -0.252 119.931 120.200 -0.028 0.000 2.086 215 E HA -0.278 4.071 4.350 -0.001 0.000 0.205 215 E C 2.176 178.745 176.600 -0.051 0.000 1.027 215 E CA 1.152 57.531 56.400 -0.034 0.000 0.830 215 E CB -0.262 29.421 29.700 -0.029 0.000 0.751 215 E HN 0.332 nan 8.360 nan 0.000 0.456 216 M N 0.260 119.822 119.600 -0.064 0.000 2.086 216 M HA -0.161 4.318 4.480 -0.001 0.000 0.261 216 M C 2.245 178.468 176.300 -0.129 0.000 1.067 216 M CA 0.936 56.166 55.300 -0.116 0.000 1.116 216 M CB -0.013 32.514 32.600 -0.122 0.000 1.348 216 M HN 0.088 nan 8.290 nan 0.000 0.407 217 L N -0.043 121.118 121.223 -0.102 0.000 2.549 217 L HA -0.091 4.249 4.340 -0.001 0.000 0.229 217 L C 1.660 178.488 176.870 -0.070 0.000 1.158 217 L CA 1.551 56.318 54.840 -0.122 0.000 0.842 217 L CB -0.565 41.417 42.059 -0.129 0.000 0.952 217 L HN 0.265 nan 8.230 nan 0.000 0.452 218 T N -1.830 112.695 114.554 -0.048 0.000 3.044 218 T HA 0.031 4.380 4.350 -0.001 0.000 0.255 218 T C 1.783 176.480 174.700 -0.005 0.000 1.073 218 T CA 0.903 62.989 62.100 -0.023 0.000 1.125 218 T CB 0.024 68.880 68.868 -0.019 0.000 0.908 218 T HN 0.248 nan 8.240 nan 0.000 0.480 219 M N 0.687 120.279 119.600 -0.013 0.000 2.123 219 M HA 0.096 4.576 4.480 -0.001 0.000 0.263 219 M C 2.066 178.432 176.300 0.109 0.000 1.069 219 M CA 1.562 56.885 55.300 0.038 0.000 1.133 219 M CB -0.551 32.030 32.600 -0.032 0.000 1.356 219 M HN 0.162 nan 8.290 nan 0.000 0.415 220 I N 0.130 120.714 120.570 0.023 0.000 2.091 220 I HA -0.298 3.871 4.170 -0.001 0.000 0.239 220 I C 2.252 178.459 176.117 0.151 0.000 1.061 220 I CA 1.249 62.598 61.300 0.082 0.000 1.317 220 I CB -0.692 37.239 38.000 -0.114 0.000 1.031 220 I HN 0.269 nan 8.210 nan 0.000 0.401 221 E N 0.618 120.856 120.200 0.062 0.000 2.396 221 E HA -0.231 4.119 4.350 -0.001 0.000 0.200 221 E C 2.000 178.619 176.600 0.032 0.000 1.023 221 E CA 1.009 57.443 56.400 0.056 0.000 0.857 221 E CB -0.212 29.502 29.700 0.024 0.000 0.775 221 E HN 0.649 nan 8.360 nan 0.000 0.525 222 Q N -1.177 118.632 119.800 0.015 0.000 2.339 222 Q HA 0.008 4.348 4.340 -0.001 0.000 0.205 222 Q C 1.623 177.459 176.000 -0.273 0.000 0.925 222 Q CA 0.454 56.188 55.803 -0.116 0.000 0.898 222 Q CB 0.410 29.061 28.738 -0.145 0.000 1.013 222 Q HN 0.462 nan 8.270 nan 0.000 0.504 223 H N -1.785 117.223 119.070 -0.103 0.000 2.545 223 H HA 0.158 4.713 4.556 -0.001 0.000 0.283 223 H C 0.064 175.101 175.328 -0.485 0.000 0.997 223 H CA 0.354 56.216 56.048 -0.311 0.000 1.269 223 H CB 0.704 30.224 29.762 -0.403 0.000 1.451 223 H HN 0.006 nan 8.280 nan 0.000 0.508 224 F N 1.075 121.101 119.950 0.127 0.000 2.557 224 F HA 0.323 4.849 4.527 -0.000 0.000 0.336 224 F C 0.343 176.194 175.800 0.085 0.000 1.058 224 F CA -0.951 57.127 58.000 0.130 0.000 0.988 224 F CB 1.506 40.613 39.000 0.178 0.000 1.275 224 F HN -0.236 nan 8.300 nan 0.000 0.488 225 E N 2.210 122.596 120.200 0.309 0.000 2.114 225 E HA 0.446 4.796 4.350 -0.001 0.000 0.266 225 E C -1.155 175.546 176.600 0.170 0.000 0.896 225 E CA -0.285 56.225 56.400 0.182 0.000 0.750 225 E CB 1.951 31.734 29.700 0.138 0.000 1.121 225 E HN 0.354 nan 8.360 nan 0.000 0.413 226 I N 1.700 122.350 120.570 0.133 0.000 2.569 226 I HA 0.235 4.404 4.170 -0.001 0.000 0.296 226 I C -0.350 175.839 176.117 0.119 0.000 1.028 226 I CA -0.596 60.775 61.300 0.118 0.000 1.082 226 I CB 1.825 39.911 38.000 0.142 0.000 1.264 226 I HN 0.172 nan 8.210 nan 0.000 0.429 227 D N 6.777 127.238 120.400 0.102 0.000 2.278 227 D HA 0.450 5.090 4.640 -0.001 0.000 0.245 227 D C -2.552 173.796 176.300 0.081 0.000 1.052 227 D CA -1.187 52.862 54.000 0.082 0.000 0.834 227 D CB 1.437 42.262 40.800 0.042 0.000 1.194 227 D HN 0.188 nan 8.370 nan 0.000 0.481 228 P HA 0.110 nan 4.420 nan 0.000 0.275 228 P C -0.722 176.451 177.300 -0.212 0.000 1.228 228 P CA -0.466 62.514 63.100 -0.201 0.000 0.786 228 P CB 0.764 32.355 31.700 -0.181 0.000 0.927 229 V N 2.904 122.629 119.914 -0.314 0.000 2.472 229 V HA 0.165 4.284 4.120 -0.001 0.000 0.290 229 V C 0.700 176.693 176.094 -0.167 0.000 1.037 229 V CA -0.637 61.553 62.300 -0.184 0.000 0.908 229 V CB 1.075 32.809 31.823 -0.148 0.000 0.985 229 V HN 0.509 nan 8.190 nan 0.000 0.454 230 E N 4.230 124.366 120.200 -0.107 0.000 2.404 230 E HA 0.209 4.559 4.350 -0.001 0.000 0.261 230 E C -2.307 174.249 176.600 -0.073 0.000 1.074 230 E CA -1.333 55.017 56.400 -0.082 0.000 0.917 230 E CB 0.356 30.026 29.700 -0.050 0.000 0.965 230 E HN 0.454 nan 8.360 nan 0.000 0.433 231 P HA 0.081 nan 4.420 nan 0.000 0.271 231 P C 0.305 177.596 177.300 -0.016 0.000 1.218 231 P CA -0.207 62.859 63.100 -0.056 0.000 0.780 231 P CB 0.732 32.374 31.700 -0.097 0.000 0.901 232 K N 1.967 122.375 120.400 0.013 0.000 1.971 232 K HA -0.102 4.218 4.320 -0.001 0.000 0.221 232 K C 0.558 177.284 176.600 0.210 0.000 1.050 232 K CA 1.834 58.195 56.287 0.123 0.000 0.967 232 K CB -0.570 32.102 32.500 0.286 0.000 0.733 232 K HN 0.662 nan 8.250 nan 0.000 0.445 233 Y N -2.825 117.482 120.300 0.012 0.000 2.499 233 Y HA 0.421 4.971 4.550 -0.001 0.000 0.347 233 Y C -0.320 175.631 175.900 0.084 0.000 0.987 233 Y CA -2.308 55.825 58.100 0.056 0.000 1.044 233 Y CB 0.526 39.015 38.460 0.049 0.000 1.245 233 Y HN -0.049 nan 8.280 nan 0.000 0.461 234 F N 3.268 123.236 119.950 0.030 0.000 2.623 234 F HA 0.258 4.784 4.527 -0.001 0.000 0.381 234 F C 1.366 177.105 175.800 -0.103 0.000 1.081 234 F CA 1.538 59.523 58.000 -0.026 0.000 1.293 234 F CB 0.191 39.213 39.000 0.036 0.000 1.006 234 F HN 1.016 nan 8.300 nan 0.000 0.578 235 G N 5.042 113.286 108.800 -0.927 0.000 2.395 235 G HA2 -0.331 3.628 3.960 -0.001 0.000 0.292 235 G HA3 -0.331 3.628 3.960 -0.001 0.000 0.292 235 G C 0.047 174.636 174.900 -0.517 0.000 0.953 235 G CA 0.532 45.230 45.100 -0.670 0.000 1.207 235 G HN 1.030 nan 8.290 nan 0.000 0.503 236 E N -0.244 119.560 120.200 -0.660 0.000 2.331 236 E HA 0.436 4.785 4.350 -0.001 0.000 0.272 236 E C 1.972 178.238 176.600 -0.557 0.000 1.036 236 E CA -0.293 55.553 56.400 -0.924 0.000 0.864 236 E CB 1.184 30.317 29.700 -0.945 0.000 1.035 236 E HN 0.710 nan 8.360 nan 0.000 0.408 237 V N 2.811 122.429 119.914 -0.493 0.000 2.250 237 V HA -0.279 3.841 4.120 -0.001 0.000 0.250 237 V C 0.927 176.732 176.094 -0.481 0.000 1.039 237 V CA 1.902 63.865 62.300 -0.562 0.000 1.042 237 V CB -1.470 30.163 31.823 -0.318 0.000 0.673 237 V HN 0.712 nan 8.190 nan 0.000 0.477 238 A N 0.527 123.132 122.820 -0.359 0.000 2.269 238 A HA 0.642 4.961 4.320 -0.001 0.000 0.319 238 A C 0.137 177.488 177.584 -0.387 0.000 1.110 238 A CA -0.882 50.910 52.037 -0.408 0.000 0.847 238 A CB 0.564 19.197 19.000 -0.613 0.000 1.161 238 A HN 0.615 nan 8.150 nan 0.000 0.497 239 K N 1.204 121.421 120.400 -0.305 0.000 2.253 239 K HA 0.344 4.663 4.320 -0.001 0.000 0.277 239 K C -1.514 174.871 176.600 -0.358 0.000 1.053 239 K CA 0.209 56.342 56.287 -0.257 0.000 0.892 239 K CB 0.835 33.267 32.500 -0.113 0.000 1.102 239 K HN 0.631 nan 8.250 nan 0.000 0.469 240 Y N 1.562 121.654 120.300 -0.345 0.000 2.403 240 Y HA 0.313 4.862 4.550 -0.001 0.000 0.323 240 Y C -0.011 175.476 175.900 -0.689 0.000 1.226 240 Y CA -0.185 57.708 58.100 -0.344 0.000 1.235 240 Y CB 1.089 39.403 38.460 -0.242 0.000 1.248 240 Y HN 0.419 nan 8.280 nan 0.000 0.489 241 Y N -0.165 119.902 120.300 -0.389 0.000 2.644 241 Y HA 0.565 5.115 4.550 -0.001 0.000 0.338 241 Y C -0.726 174.880 175.900 -0.490 0.000 1.119 241 Y CA -1.470 56.288 58.100 -0.570 0.000 1.060 241 Y CB 2.097 39.939 38.460 -1.031 0.000 1.294 241 Y HN 0.385 nan 8.280 nan 0.000 0.472 242 R N 1.160 121.576 120.500 -0.141 0.000 2.538 242 R HA 0.369 4.708 4.340 -0.001 0.000 0.292 242 R C -1.704 174.605 176.300 0.016 0.000 1.008 242 R CA -0.628 55.451 56.100 -0.035 0.000 0.896 242 R CB 0.964 31.260 30.300 -0.006 0.000 1.187 242 R HN 0.812 nan 8.270 nan 0.000 0.440 243 H N 3.413 122.567 119.070 0.139 0.000 2.848 243 H HA 0.027 4.582 4.556 -0.001 0.000 0.317 243 H C -0.391 174.997 175.328 0.100 0.000 1.046 243 H CA 0.290 56.428 56.048 0.150 0.000 1.470 243 H CB 1.221 31.059 29.762 0.127 0.000 1.483 243 H HN 0.263 nan 8.280 nan 0.000 0.548 244 K N 3.504 124.022 120.400 0.195 0.000 2.219 244 K HA 0.029 4.349 4.320 -0.001 0.000 0.280 244 K C -0.606 176.075 176.600 0.135 0.000 1.104 244 K CA -0.060 56.307 56.287 0.134 0.000 0.925 244 K CB 0.353 32.914 32.500 0.103 0.000 1.261 244 K HN 0.648 nan 8.250 nan 0.000 0.445 245 D N 1.582 122.051 120.400 0.115 0.000 2.630 245 D HA 0.034 4.673 4.640 -0.001 0.000 0.137 245 D C -0.686 175.658 176.300 0.073 0.000 1.483 245 D CA 0.039 54.095 54.000 0.094 0.000 1.490 245 D CB 0.039 40.899 40.800 0.100 0.000 1.894 245 D HN 0.741 nan 8.370 nan 0.000 0.269 246 N N -0.958 117.786 118.700 0.074 0.000 5.180 246 N HA -0.120 4.619 4.740 -0.001 0.000 0.366 246 N C -0.289 175.266 175.510 0.075 0.000 1.572 246 N CA 0.900 53.987 53.050 0.061 0.000 2.673 246 N CB -0.776 37.721 38.487 0.017 0.000 0.511 246 N HN 0.350 nan 8.380 nan 0.000 0.723 247 G N 0.481 109.314 108.800 0.055 0.000 4.750 247 G HA2 0.320 4.280 3.960 -0.001 0.000 0.266 247 G HA3 0.320 4.280 3.960 -0.001 0.000 0.266 247 G C -0.077 174.865 174.900 0.069 0.000 1.000 247 G CA 0.265 45.410 45.100 0.076 0.000 0.776 247 G HN 0.473 nan 8.290 nan 0.000 0.357 248 V N 1.246 121.175 119.914 0.025 0.000 2.673 248 V HA 0.113 4.232 4.120 -0.001 0.000 0.303 248 V C 0.411 176.640 176.094 0.224 0.000 1.046 248 V CA 0.428 62.752 62.300 0.040 0.000 1.126 248 V CB 1.206 32.956 31.823 -0.122 0.000 0.934 248 V HN 0.362 nan 8.190 nan 0.000 0.487 249 Q N 3.069 122.969 119.800 0.166 0.000 2.245 249 Q HA 0.642 4.982 4.340 -0.001 0.000 0.256 249 Q C -0.791 175.390 176.000 0.303 0.000 0.942 249 Q CA -0.410 55.491 55.803 0.163 0.000 0.896 249 Q CB 2.050 30.825 28.738 0.062 0.000 1.272 249 Q HN 0.722 nan 8.270 nan 0.000 0.442 250 F N -1.357 118.745 119.950 0.254 0.000 2.640 250 F HA 0.944 5.471 4.527 -0.001 0.000 0.324 250 F C -0.284 175.650 175.800 0.223 0.000 1.077 250 F CA -1.040 57.083 58.000 0.205 0.000 0.965 250 F CB 1.196 40.313 39.000 0.194 0.000 1.351 250 F HN 0.474 nan 8.300 nan 0.000 0.487 251 G N 0.568 109.517 108.800 0.249 0.000 2.619 251 G HA2 0.662 4.621 3.960 -0.001 0.000 0.296 251 G HA3 0.662 4.621 3.960 -0.001 0.000 0.296 251 G C -2.243 172.740 174.900 0.138 0.000 1.334 251 G CA -1.093 43.908 45.100 -0.165 0.000 0.934 251 G HN 0.792 nan 8.290 nan 0.000 0.476 252 L N 1.886 123.135 121.223 0.044 0.000 2.427 252 L HA 0.395 4.734 4.340 -0.001 0.000 0.264 252 L C -0.507 176.387 176.870 0.039 0.000 0.989 252 L CA -0.498 54.432 54.840 0.149 0.000 0.865 252 L CB 1.588 43.778 42.059 0.218 0.000 1.209 252 L HN 0.353 nan 8.230 nan 0.000 0.430 253 I N 2.169 122.765 120.570 0.044 0.000 2.363 253 I HA 0.053 4.222 4.170 -0.001 0.000 0.292 253 I C 0.966 177.159 176.117 0.127 0.000 1.075 253 I CA 0.233 61.566 61.300 0.055 0.000 1.333 253 I CB 1.364 39.394 38.000 0.051 0.000 1.415 253 I HN 0.504 nan 8.210 nan 0.000 0.502 254 T N 3.265 117.919 114.554 0.167 0.000 3.383 254 T HA 0.159 4.508 4.350 -0.001 0.000 0.324 254 T C 1.201 175.973 174.700 0.120 0.000 1.822 254 T CA -0.480 61.689 62.100 0.115 0.000 1.424 254 T CB -0.028 68.895 68.868 0.092 0.000 1.093 254 T HN 0.695 nan 8.240 nan 0.000 0.748 255 S N 1.416 117.140 115.700 0.039 0.000 2.428 255 S HA -0.005 4.465 4.470 -0.001 0.000 0.230 255 S C 1.699 176.032 174.600 -0.444 0.000 1.014 255 S CA 0.491 58.578 58.200 -0.188 0.000 0.957 255 S CB -0.100 63.025 63.200 -0.124 0.000 0.784 255 S HN 0.476 nan 8.310 nan 0.000 0.499 256 V N 2.067 121.674 119.914 -0.511 0.000 2.788 256 V HA 0.038 4.158 4.120 -0.001 0.000 0.241 256 V C 2.548 178.368 176.094 -0.455 0.000 1.083 256 V CA 1.340 63.059 62.300 -0.969 0.000 1.103 256 V CB 0.019 31.217 31.823 -1.041 0.000 0.800 256 V HN 0.677 nan 8.190 nan 0.000 0.476 257 S N -0.158 115.440 115.700 -0.171 0.000 2.522 257 S HA -0.026 4.443 4.470 -0.001 0.000 0.227 257 S C 0.866 175.458 174.600 -0.014 0.000 0.986 257 S CA 0.586 58.763 58.200 -0.038 0.000 0.929 257 S CB -0.051 63.135 63.200 -0.023 0.000 0.769 257 S HN 0.660 nan 8.310 nan 0.000 0.529 258 Q N 1.292 121.075 119.800 -0.028 0.000 4.091 258 Q HA 0.202 4.542 4.340 -0.001 0.000 0.152 258 Q C -1.528 174.482 176.000 0.018 0.000 0.856 258 Q CA -0.176 55.639 55.803 0.020 0.000 0.802 258 Q CB 0.294 29.057 28.738 0.043 0.000 1.506 258 Q HN 0.349 nan 8.270 nan 0.000 0.468 259 S N 2.231 117.906 115.700 -0.042 0.000 2.576 259 S HA 0.325 4.794 4.470 -0.001 0.000 0.276 259 S C 0.285 174.827 174.600 -0.096 0.000 1.339 259 S CA -0.500 57.578 58.200 -0.203 0.000 1.039 259 S CB 0.015 63.152 63.200 -0.104 0.000 0.902 259 S HN 0.536 nan 8.310 nan 0.000 0.516 260 F N -2.084 117.894 119.950 0.046 0.000 2.668 260 F HA 0.377 4.904 4.527 -0.001 0.000 0.297 260 F C 1.359 177.195 175.800 0.059 0.000 1.124 260 F CA -1.377 56.640 58.000 0.028 0.000 1.353 260 F CB -1.575 37.425 39.000 0.001 0.000 0.992 260 F HN 0.460 nan 8.300 nan 0.000 0.524 261 C N 0.506 119.858 119.300 0.088 0.000 2.413 261 C HA -0.231 4.228 4.460 -0.001 0.000 0.276 261 C C 3.101 178.174 174.990 0.138 0.000 1.248 261 C CA 1.835 60.918 59.018 0.108 0.000 1.742 261 C CB -1.209 26.563 27.740 0.054 0.000 2.017 261 C HN 0.766 nan 8.230 nan 0.000 0.481 262 S N 0.819 116.592 115.700 0.122 0.000 2.440 262 S HA -0.168 4.301 4.470 -0.001 0.000 0.238 262 S C 1.383 176.081 174.600 0.163 0.000 1.010 262 S CA 1.904 60.180 58.200 0.126 0.000 0.972 262 S CB -0.912 62.352 63.200 0.108 0.000 0.774 262 S HN 0.807 nan 8.310 nan 0.000 0.501 263 T N -2.298 112.365 114.554 0.182 0.000 3.129 263 T HA 0.315 4.664 4.350 -0.001 0.000 0.267 263 T C 0.373 175.211 174.700 0.231 0.000 1.018 263 T CA -0.370 61.849 62.100 0.198 0.000 0.903 263 T CB -0.887 68.062 68.868 0.134 0.000 1.067 263 T HN 0.399 nan 8.240 nan 0.000 0.549 264 C N 1.998 121.449 119.300 0.251 0.000 2.576 264 C HA 0.567 5.027 4.460 -0.001 0.000 0.401 264 C C 1.451 176.628 174.990 0.313 0.000 1.314 264 C CA 0.134 59.321 59.018 0.282 0.000 1.855 264 C CB -0.355 27.547 27.740 0.270 0.000 2.537 264 C HN 0.640 nan 8.230 nan 0.000 0.578 265 T N 5.110 119.847 114.554 0.305 0.000 3.170 265 T HA 0.204 4.553 4.350 -0.001 0.000 0.288 265 T C 0.302 175.145 174.700 0.238 0.000 0.992 265 T CA -0.247 62.036 62.100 0.304 0.000 0.909 265 T CB -0.358 68.623 68.868 0.188 0.000 1.133 265 T HN 0.851 nan 8.240 nan 0.000 0.530 266 R N 0.834 121.517 120.500 0.304 0.000 2.460 266 R HA 0.877 5.217 4.340 -0.001 0.000 0.303 266 R C -0.705 175.762 176.300 0.280 0.000 0.968 266 R CA -0.704 55.502 56.100 0.176 0.000 0.889 266 R CB 1.432 31.805 30.300 0.120 0.000 1.123 266 R HN 0.087 nan 8.270 nan 0.000 0.455 267 A N 3.342 126.215 122.820 0.089 0.000 2.311 267 A HA 0.697 5.016 4.320 -0.001 0.000 0.334 267 A C -0.509 177.077 177.584 0.003 0.000 1.139 267 A CA -1.027 51.115 52.037 0.174 0.000 0.830 267 A CB 1.119 20.117 19.000 -0.005 0.000 1.234 267 A HN 0.818 nan 8.150 nan 0.000 0.483 268 R N 0.827 121.311 120.500 -0.026 0.000 2.628 268 R HA 0.558 4.897 4.340 -0.001 0.000 0.288 268 R C -1.657 174.694 176.300 0.084 0.000 0.980 268 R CA -0.639 55.466 56.100 0.008 0.000 0.891 268 R CB 1.837 32.157 30.300 0.032 0.000 1.188 268 R HN 0.581 nan 8.270 nan 0.000 0.450 269 L N 2.572 123.873 121.223 0.131 0.000 2.287 269 L HA 0.323 4.662 4.340 -0.001 0.000 0.287 269 L C 0.615 177.605 176.870 0.199 0.000 1.022 269 L CA -0.572 54.394 54.840 0.209 0.000 0.814 269 L CB 1.885 44.071 42.059 0.211 0.000 1.217 269 L HN 0.814 nan 8.230 nan 0.000 0.420 270 S N 0.909 116.774 115.700 0.275 0.000 2.608 270 S HA 0.099 4.569 4.470 -0.001 0.000 0.261 270 S C 1.267 175.974 174.600 0.178 0.000 1.314 270 S CA -0.146 58.190 58.200 0.228 0.000 0.992 270 S CB 1.406 64.805 63.200 0.333 0.000 0.935 270 S HN 0.705 nan 8.310 nan 0.000 0.564 271 S N 0.564 116.350 115.700 0.143 0.000 2.399 271 S HA -0.169 4.300 4.470 -0.001 0.000 0.231 271 S C 1.150 175.831 174.600 0.134 0.000 1.022 271 S CA 1.044 59.320 58.200 0.128 0.000 0.983 271 S CB -0.935 62.334 63.200 0.115 0.000 0.803 271 S HN 0.920 nan 8.310 nan 0.000 0.480 272 D N 1.529 122.019 120.400 0.150 0.000 2.338 272 D HA 0.159 4.798 4.640 -0.001 0.000 0.239 272 D C 1.178 177.556 176.300 0.132 0.000 1.095 272 D CA 0.530 54.610 54.000 0.133 0.000 0.888 272 D CB -1.172 39.707 40.800 0.130 0.000 0.899 272 D HN 0.603 nan 8.370 nan 0.000 0.525 273 G N 0.573 109.465 108.800 0.154 0.000 2.295 273 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.287 273 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.287 273 G C -0.158 174.838 174.900 0.160 0.000 1.055 273 G CA 0.161 45.361 45.100 0.167 0.000 0.922 273 G HN 0.465 nan 8.290 nan 0.000 0.503 274 K N -0.974 119.522 120.400 0.161 0.000 2.203 274 K HA 0.637 4.956 4.320 -0.001 0.000 0.251 274 K C -0.361 176.243 176.600 0.006 0.000 0.944 274 K CA -1.054 55.265 56.287 0.053 0.000 0.829 274 K CB 1.644 34.131 32.500 -0.021 0.000 1.125 274 K HN 0.169 nan 8.250 nan 0.000 0.430 275 F N 2.501 122.363 119.950 -0.146 0.000 2.394 275 F HA 0.375 4.901 4.527 -0.001 0.000 0.340 275 F C -1.227 174.310 175.800 -0.437 0.000 1.105 275 F CA -0.236 57.736 58.000 -0.046 0.000 1.124 275 F CB 0.518 39.663 39.000 0.242 0.000 1.145 275 F HN 0.380 nan 8.300 nan 0.000 0.505 276 Y N 2.928 122.687 120.300 -0.901 0.000 2.477 276 Y HA 0.420 4.969 4.550 -0.001 0.000 0.347 276 Y C 0.788 176.080 175.900 -1.014 0.000 0.981 276 Y CA -0.857 56.796 58.100 -0.746 0.000 1.033 276 Y CB 2.393 40.679 38.460 -0.290 0.000 1.245 276 Y HN 0.721 nan 8.280 nan 0.000 0.455 277 G N 0.246 108.791 108.800 -0.426 0.000 3.141 277 G HA2 0.207 4.166 3.960 -0.001 0.000 0.218 277 G HA3 0.207 4.166 3.960 -0.001 0.000 0.218 277 G C -0.463 174.455 174.900 0.030 0.000 1.170 277 G CA 0.231 45.263 45.100 -0.113 0.000 0.769 277 G HN 0.568 nan 8.290 nan 0.000 0.546 278 C N -0.675 118.649 119.300 0.040 0.000 3.090 278 C HA 0.371 4.831 4.460 -0.001 0.000 0.347 278 C C 1.719 176.709 174.990 0.000 0.000 1.147 278 C CA -0.879 58.190 59.018 0.086 0.000 1.305 278 C CB 0.541 28.370 27.740 0.148 0.000 1.692 278 C HN 0.242 nan 8.230 nan 0.000 0.506 279 L N 1.889 123.090 121.223 -0.037 0.000 2.051 279 L HA -0.099 4.240 4.340 -0.001 0.000 0.214 279 L C 0.512 177.045 176.870 -0.561 0.000 1.076 279 L CA 2.051 56.711 54.840 -0.299 0.000 0.758 279 L CB -0.251 41.569 42.059 -0.398 0.000 0.890 279 L HN 0.608 nan 8.230 nan 0.000 0.433 280 F N -0.959 118.821 119.950 -0.284 0.000 2.370 280 F HA 0.531 5.057 4.527 -0.001 0.000 0.319 280 F C 0.353 175.955 175.800 -0.331 0.000 1.129 280 F CA -0.328 57.386 58.000 -0.477 0.000 1.109 280 F CB 1.002 39.336 39.000 -1.110 0.000 1.262 280 F HN -0.159 nan 8.300 nan 0.000 0.534 281 A N 0.302 123.054 122.820 -0.114 0.000 2.401 281 A HA 0.404 4.723 4.320 -0.001 0.000 0.313 281 A C -0.107 177.459 177.584 -0.029 0.000 1.013 281 A CA -0.590 51.411 52.037 -0.060 0.000 1.034 281 A CB -0.314 18.540 19.000 -0.243 0.000 1.324 281 A HN 0.703 nan 8.150 nan 0.000 0.366 282 T N 0.070 114.646 114.554 0.037 0.000 3.051 282 T HA 0.336 4.686 4.350 -0.001 0.000 0.255 282 T C 0.854 175.594 174.700 0.066 0.000 1.085 282 T CA 1.318 63.445 62.100 0.045 0.000 1.109 282 T CB -0.366 68.537 68.868 0.059 0.000 0.921 282 T HN 1.713 nan 8.240 nan 0.000 0.488 283 V N -1.232 118.747 119.914 0.108 0.000 3.040 283 V HA 0.599 4.718 4.120 -0.001 0.000 0.312 283 V C -1.226 175.002 176.094 0.223 0.000 1.115 283 V CA -1.599 60.780 62.300 0.131 0.000 0.998 283 V CB 1.682 33.570 31.823 0.108 0.000 1.042 283 V HN -0.167 nan 8.190 nan 0.000 0.433 284 D N 2.137 122.651 120.400 0.191 0.000 2.525 284 D HA 0.388 5.027 4.640 -0.001 0.000 0.235 284 D C 0.607 176.995 176.300 0.147 0.000 1.137 284 D CA 1.449 55.579 54.000 0.217 0.000 0.868 284 D CB 1.354 42.223 40.800 0.115 0.000 1.180 284 D HN 1.064 nan 8.370 nan 0.000 0.465 285 G N 1.128 109.903 108.800 -0.042 0.000 2.547 285 G HA2 0.271 4.230 3.960 -0.001 0.000 0.291 285 G HA3 0.271 4.230 3.960 -0.001 0.000 0.291 285 G C -0.445 174.419 174.900 -0.060 0.000 1.211 285 G CA -0.713 44.200 45.100 -0.311 0.000 0.950 285 G HN 0.406 nan 8.290 nan 0.000 0.504 286 F N 0.877 120.803 119.950 -0.040 0.000 2.612 286 F HA 0.052 4.579 4.527 -0.001 0.000 0.389 286 F C 0.903 176.712 175.800 0.015 0.000 1.055 286 F CA -0.539 57.460 58.000 -0.001 0.000 1.232 286 F CB 0.526 39.525 39.000 -0.003 0.000 1.044 286 F HN 0.312 nan 8.300 nan 0.000 0.560 287 N N 6.086 124.261 118.700 -0.875 0.000 2.549 287 N HA 0.028 4.768 4.740 -0.001 0.000 0.267 287 N C 0.820 176.033 175.510 -0.496 0.000 1.182 287 N CA 0.039 52.781 53.050 -0.513 0.000 1.019 287 N CB 0.559 38.835 38.487 -0.352 0.000 1.380 287 N HN 0.600 nan 8.380 nan 0.000 0.505 288 V N 3.524 123.406 119.914 -0.052 0.000 2.427 288 V HA -0.177 3.943 4.120 -0.001 0.000 0.248 288 V C 2.448 178.671 176.094 0.216 0.000 1.051 288 V CA 1.422 63.876 62.300 0.256 0.000 1.048 288 V CB -0.340 31.756 31.823 0.457 0.000 0.666 288 V HN 0.627 nan 8.190 nan 0.000 0.456 289 K N 0.523 121.002 120.400 0.132 0.000 2.002 289 K HA -0.176 4.143 4.320 -0.001 0.000 0.209 289 K C 2.194 178.834 176.600 0.067 0.000 1.048 289 K CA 1.688 58.038 56.287 0.105 0.000 0.930 289 K CB -0.329 32.221 32.500 0.083 0.000 0.714 289 K HN 0.402 nan 8.250 nan 0.000 0.438 290 A N 0.742 123.579 122.820 0.027 0.000 1.933 290 A HA -0.148 4.172 4.320 -0.001 0.000 0.218 290 A C 1.966 179.585 177.584 0.059 0.000 1.175 290 A CA 1.150 53.195 52.037 0.014 0.000 0.628 290 A CB -0.773 18.212 19.000 -0.026 0.000 0.814 290 A HN 0.488 nan 8.150 nan 0.000 0.444 291 F N 1.562 121.461 119.950 -0.085 0.000 2.043 291 F HA -0.243 4.283 4.527 -0.001 0.000 0.297 291 F C 2.123 177.926 175.800 0.005 0.000 1.121 291 F CA 1.920 59.914 58.000 -0.009 0.000 1.199 291 F CB -0.237 38.824 39.000 0.102 0.000 0.968 291 F HN 0.211 nan 8.300 nan 0.000 0.478 292 I N 0.227 120.805 120.570 0.013 0.000 2.163 292 I HA -0.288 3.882 4.170 -0.001 0.000 0.243 292 I C 2.244 178.306 176.117 -0.092 0.000 1.085 292 I CA 1.592 62.845 61.300 -0.078 0.000 1.347 292 I CB -1.767 36.253 38.000 0.033 0.000 1.044 292 I HN 0.215 nan 8.210 nan 0.000 0.408 293 R N 1.249 121.726 120.500 -0.038 0.000 2.316 293 R HA -0.026 4.313 4.340 -0.001 0.000 0.202 293 R C 2.204 178.471 176.300 -0.055 0.000 1.029 293 R CA 1.076 57.155 56.100 -0.034 0.000 1.018 293 R CB -0.234 30.061 30.300 -0.007 0.000 0.888 293 R HN 0.543 nan 8.270 nan 0.000 0.471 294 S N -0.271 115.375 115.700 -0.090 0.000 2.562 294 S HA 0.087 4.557 4.470 -0.001 0.000 0.221 294 S C 0.905 175.430 174.600 -0.125 0.000 0.975 294 S CA 0.194 58.337 58.200 -0.095 0.000 0.918 294 S CB 0.314 63.462 63.200 -0.087 0.000 0.772 294 S HN 0.414 nan 8.310 nan 0.000 0.531 295 G N 0.454 109.163 108.800 -0.151 0.000 3.421 295 G HA2 0.104 4.063 3.960 -0.001 0.000 0.656 295 G HA3 0.104 4.063 3.960 -0.001 0.000 0.656 295 G C -0.592 174.182 174.900 -0.210 0.000 1.007 295 G CA -0.402 44.613 45.100 -0.142 0.000 0.811 295 G HN 1.615 nan 8.290 nan 0.000 0.433 296 V N -0.505 119.269 119.914 -0.233 0.000 3.147 296 V HA 0.968 5.087 4.120 -0.001 0.000 0.306 296 V C 0.503 176.498 176.094 -0.164 0.000 1.209 296 V CA -0.151 61.986 62.300 -0.272 0.000 1.023 296 V CB 1.694 33.201 31.823 -0.527 0.000 1.059 296 V HN 1.898 nan 8.190 nan 0.000 0.435 297 T N -1.277 113.204 114.554 -0.122 0.000 2.816 297 T HA 0.297 4.646 4.350 -0.001 0.000 0.282 297 T C 0.649 175.309 174.700 -0.067 0.000 0.993 297 T CA 0.181 62.236 62.100 -0.074 0.000 0.994 297 T CB 0.821 69.658 68.868 -0.052 0.000 1.025 297 T HN 0.744 nan 8.240 nan 0.000 0.529 298 D N 0.258 120.636 120.400 -0.037 0.000 2.133 298 D HA -0.146 4.493 4.640 -0.001 0.000 0.195 298 D C 1.880 178.167 176.300 -0.023 0.000 0.997 298 D CA 1.628 55.617 54.000 -0.018 0.000 0.840 298 D CB -0.167 40.632 40.800 -0.002 0.000 0.947 298 D HN 0.805 nan 8.370 nan 0.000 0.452 299 E N 1.230 121.416 120.200 -0.024 0.000 2.150 299 E HA -0.146 4.203 4.350 -0.001 0.000 0.193 299 E C 1.733 178.318 176.600 -0.026 0.000 0.985 299 E CA 1.077 57.465 56.400 -0.021 0.000 0.814 299 E CB -0.061 29.629 29.700 -0.016 0.000 0.752 299 E HN 0.319 nan 8.360 nan 0.000 0.466 300 E N -0.371 119.810 120.200 -0.032 0.000 2.107 300 E HA -0.133 4.217 4.350 -0.001 0.000 0.191 300 E C 1.899 178.513 176.600 0.022 0.000 0.982 300 E CA 0.740 57.134 56.400 -0.010 0.000 0.809 300 E CB -0.120 29.557 29.700 -0.039 0.000 0.756 300 E HN 0.191 nan 8.360 nan 0.000 0.459 301 L N 1.829 123.027 121.223 -0.042 0.000 2.017 301 L HA -0.182 4.157 4.340 -0.001 0.000 0.208 301 L C 2.142 178.843 176.870 -0.282 0.000 1.073 301 L CA 1.840 56.608 54.840 -0.120 0.000 0.745 301 L CB -0.320 41.670 42.059 -0.115 0.000 0.894 301 L HN -0.078 nan 8.230 nan 0.000 0.432 302 K N -0.482 119.852 120.400 -0.110 0.000 2.032 302 K HA -0.227 4.092 4.320 -0.001 0.000 0.209 302 K C 1.970 178.525 176.600 -0.075 0.000 1.048 302 K CA 1.981 58.237 56.287 -0.051 0.000 0.927 302 K CB -0.087 32.406 32.500 -0.012 0.000 0.712 302 K HN 0.483 nan 8.250 nan 0.000 0.441 303 E N 0.079 120.234 120.200 -0.075 0.000 2.085 303 E HA -0.258 4.091 4.350 -0.001 0.000 0.194 303 E C 2.156 178.668 176.600 -0.147 0.000 0.994 303 E CA 1.256 57.611 56.400 -0.074 0.000 0.801 303 E CB -0.028 29.644 29.700 -0.047 0.000 0.743 303 E HN 0.219 nan 8.360 nan 0.000 0.453 304 Q N 0.398 120.051 119.800 -0.244 0.000 2.050 304 Q HA -0.128 4.211 4.340 -0.001 0.000 0.202 304 Q C 1.731 177.459 176.000 -0.454 0.000 0.980 304 Q CA 1.591 57.110 55.803 -0.474 0.000 0.840 304 Q CB -0.387 27.907 28.738 -0.740 0.000 0.898 304 Q HN 0.329 nan 8.270 nan 0.000 0.424 305 F N 0.133 119.907 119.950 -0.293 0.000 2.216 305 F HA -0.148 4.378 4.527 -0.001 0.000 0.300 305 F C 2.336 178.036 175.800 -0.165 0.000 1.085 305 F CA 1.050 58.855 58.000 -0.325 0.000 1.326 305 F CB -0.044 38.631 39.000 -0.542 0.000 1.027 305 F HN 0.130 nan 8.300 nan 0.000 0.497 306 K N 0.849 121.283 120.400 0.055 0.000 1.991 306 K HA -0.110 4.209 4.320 -0.001 0.000 0.207 306 K C 2.351 178.986 176.600 0.058 0.000 1.045 306 K CA 1.087 57.426 56.287 0.086 0.000 0.937 306 K CB -0.353 32.171 32.500 0.040 0.000 0.720 306 K HN 0.126 nan 8.250 nan 0.000 0.438 307 A N 1.763 124.551 122.820 -0.054 0.000 1.892 307 A HA -0.194 4.125 4.320 -0.001 0.000 0.218 307 A C 2.172 179.681 177.584 -0.124 0.000 1.188 307 A CA 1.687 53.665 52.037 -0.099 0.000 0.631 307 A CB -0.895 18.001 19.000 -0.173 0.000 0.822 307 A HN 0.375 nan 8.150 nan 0.000 0.447 308 L N -2.038 119.052 121.223 -0.222 0.000 2.079 308 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 308 L C 2.637 179.457 176.870 -0.084 0.000 1.081 308 L CA 1.539 56.201 54.840 -0.296 0.000 0.752 308 L CB -0.444 41.208 42.059 -0.678 0.000 0.896 308 L HN 0.776 nan 8.230 nan 0.000 0.433 309 W N 0.886 122.121 121.300 -0.109 0.000 2.453 309 W HA -0.132 4.527 4.660 -0.001 0.000 0.289 309 W C 2.323 178.876 176.519 0.057 0.000 1.215 309 W CA 1.040 58.414 57.345 0.047 0.000 1.297 309 W CB -0.005 29.513 29.460 0.097 0.000 1.113 309 W HN 0.260 nan 8.180 nan 0.000 0.551 310 Q N 0.512 120.365 119.800 0.089 0.000 2.170 310 Q HA -0.187 4.152 4.340 -0.001 0.000 0.203 310 Q C 1.915 177.872 176.000 -0.072 0.000 0.976 310 Q CA 1.887 57.695 55.803 0.008 0.000 0.858 310 Q CB -0.411 28.357 28.738 0.051 0.000 0.907 310 Q HN 0.485 nan 8.270 nan 0.000 0.433 311 I N -1.639 118.885 120.570 -0.077 0.000 3.564 311 I HA 0.071 4.241 4.170 -0.001 0.000 0.294 311 I C 0.875 176.935 176.117 -0.095 0.000 1.289 311 I CA -0.149 61.107 61.300 -0.072 0.000 1.325 311 I CB -0.154 37.816 38.000 -0.050 0.000 1.039 311 I HN -0.086 nan 8.210 nan 0.000 0.474 312 R N 3.244 123.627 120.500 -0.195 0.000 2.491 312 R HA 0.059 4.398 4.340 -0.001 0.000 0.283 312 R C -0.461 175.721 176.300 -0.197 0.000 1.072 312 R CA 0.537 56.499 56.100 -0.231 0.000 1.048 312 R CB 0.509 30.476 30.300 -0.555 0.000 0.983 312 R HN 0.460 nan 8.270 nan 0.000 0.450 313 D N 1.207 121.545 120.400 -0.104 0.000 2.672 313 D HA 0.065 4.704 4.640 -0.001 0.000 0.287 313 D C -1.049 175.236 176.300 -0.025 0.000 1.559 313 D CA -0.526 53.435 54.000 -0.065 0.000 0.796 313 D CB -0.097 40.679 40.800 -0.039 0.000 1.181 313 D HN 0.400 nan 8.370 nan 0.000 0.458 314 D N 1.301 121.691 120.400 -0.017 0.000 2.414 314 D HA 0.350 4.990 4.640 -0.001 0.000 0.242 314 D C 0.673 177.002 176.300 0.049 0.000 1.129 314 D CA 0.240 54.264 54.000 0.039 0.000 0.885 314 D CB 0.624 41.462 40.800 0.065 0.000 1.198 314 D HN 0.284 nan 8.370 nan 0.000 0.437 315 R N 1.389 121.928 120.500 0.065 0.000 2.488 315 R HA 0.060 4.400 4.340 -0.001 0.000 0.215 315 R C -0.188 176.119 176.300 0.012 0.000 1.293 315 R CA -0.551 55.575 56.100 0.045 0.000 1.343 315 R CB -1.240 29.067 30.300 0.011 0.000 1.425 315 R HN 0.415 nan 8.270 nan 0.000 0.788 316 Y N 1.623 121.881 120.300 -0.070 0.000 2.114 316 Y HA -0.248 4.302 4.550 -0.001 0.000 0.282 316 Y C 1.870 177.585 175.900 -0.310 0.000 1.165 316 Y CA 2.715 60.691 58.100 -0.207 0.000 1.148 316 Y CB 0.189 38.495 38.460 -0.256 0.000 0.972 316 Y HN 0.352 nan 8.280 nan 0.000 0.504 317 S N -0.163 115.462 115.700 -0.126 0.000 2.423 317 S HA -0.145 4.325 4.470 -0.001 0.000 0.231 317 S C 1.357 175.925 174.600 -0.053 0.000 1.014 317 S CA 1.243 59.427 58.200 -0.026 0.000 0.965 317 S CB -0.242 63.051 63.200 0.154 0.000 0.785 317 S HN 0.524 nan 8.310 nan 0.000 0.495 318 D N 1.308 121.650 120.400 -0.097 0.000 2.194 318 D HA 0.005 4.645 4.640 -0.001 0.000 0.204 318 D C 1.893 178.093 176.300 -0.167 0.000 0.964 318 D CA 0.657 54.612 54.000 -0.074 0.000 0.846 318 D CB -0.204 40.574 40.800 -0.037 0.000 0.962 318 D HN 0.443 nan 8.370 nan 0.000 0.490 319 E N 0.269 120.301 120.200 -0.281 0.000 2.051 319 E HA -0.150 4.199 4.350 -0.001 0.000 0.192 319 E C 2.074 178.384 176.600 -0.483 0.000 0.991 319 E CA 0.772 56.961 56.400 -0.351 0.000 0.799 319 E CB 0.231 29.682 29.700 -0.416 0.000 0.748 319 E HN 0.019 nan 8.360 nan 0.000 0.449 320 R N 0.125 120.153 120.500 -0.787 0.000 2.083 320 R HA -0.088 4.252 4.340 -0.001 0.000 0.237 320 R C 2.424 178.267 176.300 -0.762 0.000 1.137 320 R CA 1.484 56.927 56.100 -1.095 0.000 0.951 320 R CB -1.460 27.535 30.300 -2.175 0.000 0.851 320 R HN 0.217 nan 8.270 nan 0.000 0.434 321 T N 1.629 115.975 114.554 -0.346 0.000 2.665 321 T HA -0.169 4.181 4.350 -0.001 0.000 0.268 321 T C 1.911 176.588 174.700 -0.037 0.000 1.035 321 T CA 1.889 64.018 62.100 0.048 0.000 1.151 321 T CB -0.363 68.629 68.868 0.208 0.000 0.862 321 T HN 0.422 nan 8.240 nan 0.000 0.438 322 A N 1.000 123.758 122.820 -0.103 0.000 1.883 322 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 322 A C 2.283 179.804 177.584 -0.105 0.000 1.186 322 A CA 2.101 54.086 52.037 -0.087 0.000 0.624 322 A CB -0.881 18.060 19.000 -0.098 0.000 0.822 322 A HN 0.476 nan 8.150 nan 0.000 0.444 323 Q N -0.740 118.952 119.800 -0.180 0.000 2.061 323 Q HA -0.145 4.195 4.340 -0.001 0.000 0.204 323 Q C 2.117 178.045 176.000 -0.121 0.000 0.984 323 Q CA 2.503 58.202 55.803 -0.175 0.000 0.846 323 Q CB -0.544 28.036 28.738 -0.263 0.000 0.902 323 Q HN 0.646 nan 8.270 nan 0.000 0.421 324 T N -0.530 113.953 114.554 -0.119 0.000 2.759 324 T HA -0.135 4.214 4.350 -0.001 0.000 0.269 324 T C 1.744 176.477 174.700 0.055 0.000 1.042 324 T CA 1.320 63.428 62.100 0.013 0.000 1.140 324 T CB -0.294 68.675 68.868 0.169 0.000 0.864 324 T HN 0.083 nan 8.240 nan 0.000 0.455 325 V N 1.551 121.484 119.914 0.031 0.000 2.307 325 V HA -0.134 3.985 4.120 -0.001 0.000 0.245 325 V C 2.884 178.980 176.094 0.003 0.000 1.045 325 V CA 1.672 63.987 62.300 0.024 0.000 1.024 325 V CB -1.137 30.695 31.823 0.015 0.000 0.651 325 V HN 0.529 nan 8.190 nan 0.000 0.449 326 A N 0.116 122.925 122.820 -0.019 0.000 1.972 326 A HA -0.226 4.093 4.320 -0.001 0.000 0.219 326 A C 1.997 179.570 177.584 -0.019 0.000 1.169 326 A CA 2.004 54.026 52.037 -0.025 0.000 0.635 326 A CB -0.628 18.346 19.000 -0.043 0.000 0.810 326 A HN 0.592 nan 8.150 nan 0.000 0.446 327 N N -0.385 118.305 118.700 -0.016 0.000 2.270 327 N HA -0.080 4.659 4.740 -0.001 0.000 0.181 327 N C 1.788 177.303 175.510 0.009 0.000 1.016 327 N CA 0.770 53.816 53.050 -0.008 0.000 0.870 327 N CB -0.323 38.160 38.487 -0.007 0.000 0.979 327 N HN 0.327 nan 8.380 nan 0.000 0.431 328 R N 0.973 121.485 120.500 0.019 0.000 2.082 328 R HA -0.014 4.326 4.340 -0.001 0.000 0.234 328 R C 0.607 176.913 176.300 0.010 0.000 1.136 328 R CA 0.607 56.719 56.100 0.021 0.000 0.935 328 R CB -0.827 29.486 30.300 0.023 0.000 0.842 328 R HN 0.384 nan 8.270 nan 0.000 0.430 329 Q N 0.000 119.803 119.800 0.005 0.000 2.315 329 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 329 Q CA 0.000 55.803 55.803 0.001 0.000 1.022 329 Q CB 0.000 28.738 28.738 -0.001 0.000 1.108 329 Q HN 0.000 nan 8.270 nan 0.000 0.481