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 2bs3_1_E DATA FIRST_RESID 1 DATA SEQUENCE MGRMLTIRVF KYDPQSAVSK PHFQEYKIEE APSMTIFIVL NMIRETYDPD DATA SEQUENCE LNFDFVCRAG ICGSCGMMIN GRPSLACRTL TKDFEDGVIT LLPLPAFKLI DATA SEQUENCE KDLSVDTGNW FNGMSQRVES WIHAQKEHDI SKLEERIEPE VAQEVFELDR DATA SEQUENCE CIECGCCIAA CGTKIMREDF VGAAGLNRVV RFMIDPHDER TDEDYYELIG DATA SEQUENCE DDDGVFGCMT LLACHDVCPK NLPLQSKIAY LRRKMVSVN 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.307 55.300 0.012 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 G N 2.718 111.526 108.800 0.012 0.000 2.154 2 G HA2 -0.114 3.712 3.960 -0.225 0.000 0.186 2 G HA3 -0.114 3.712 3.960 -0.225 0.000 0.186 2 G C -0.195 174.713 174.900 0.013 0.000 1.000 2 G CA 1.093 46.200 45.100 0.012 0.000 0.664 2 G HN 1.234 nan 8.290 nan 0.000 0.513 3 R N -2.055 118.453 120.500 0.013 0.000 1.150 3 R HA -0.121 4.084 4.340 -0.225 0.000 0.414 3 R C -0.373 175.934 176.300 0.011 0.000 1.364 3 R CA 0.886 56.994 56.100 0.013 0.000 1.412 3 R CB -0.806 29.504 30.300 0.016 0.000 3.826 3 R HN 0.421 nan 8.270 nan 0.000 0.481 4 M N 3.005 122.611 119.600 0.010 0.000 2.146 4 M HA 0.345 4.690 4.480 -0.225 0.000 0.357 4 M C -0.015 176.284 176.300 -0.002 0.000 1.261 4 M CA -0.459 54.844 55.300 0.005 0.000 1.106 4 M CB 0.964 33.569 32.600 0.008 0.000 1.612 4 M HN 0.512 nan 8.290 nan 0.000 0.470 5 L N 2.377 123.592 121.223 -0.013 0.000 2.325 5 L HA 0.489 4.694 4.340 -0.225 0.000 0.279 5 L C 0.337 177.189 176.870 -0.030 0.000 1.054 5 L CA -0.504 54.321 54.840 -0.025 0.000 0.804 5 L CB 1.428 43.463 42.059 -0.041 0.000 1.200 5 L HN 0.589 nan 8.230 nan 0.000 0.436 6 T N 3.885 118.419 114.554 -0.033 0.000 2.788 6 T HA 0.476 4.691 4.350 -0.225 0.000 0.296 6 T C -0.136 174.544 174.700 -0.034 0.000 1.009 6 T CA -0.353 61.730 62.100 -0.028 0.000 0.949 6 T CB 0.536 69.387 68.868 -0.029 0.000 0.946 6 T HN 0.162 nan 8.240 nan 0.000 0.453 7 I N 4.043 124.615 120.570 0.004 0.000 2.312 7 I HA 0.378 4.414 4.170 -0.225 0.000 0.290 7 I C 0.552 176.736 176.117 0.110 0.000 1.008 7 I CA -0.620 60.699 61.300 0.032 0.000 1.226 7 I CB 0.824 38.848 38.000 0.041 0.000 1.371 7 I HN 0.414 nan 8.210 nan 0.000 0.468 8 R N 5.067 125.604 120.500 0.062 0.000 2.295 8 R HA 0.689 4.894 4.340 -0.225 0.000 0.324 8 R C -0.945 175.485 176.300 0.217 0.000 0.968 8 R CA -0.636 55.520 56.100 0.093 0.000 0.837 8 R CB 2.203 32.475 30.300 -0.047 0.000 1.133 8 R HN 0.348 nan 8.270 nan 0.000 0.450 9 V N 4.174 124.280 119.914 0.321 0.000 2.604 9 V HA 0.308 4.293 4.120 -0.225 0.000 0.305 9 V C -0.400 175.895 176.094 0.335 0.000 1.043 9 V CA -0.984 61.524 62.300 0.347 0.000 0.888 9 V CB 1.696 33.723 31.823 0.341 0.000 0.995 9 V HN 0.586 nan 8.190 nan 0.000 0.429 10 F N 4.937 124.961 119.950 0.122 0.000 2.495 10 F HA 0.461 4.873 4.527 -0.193 0.000 0.365 10 F C 0.301 176.009 175.800 -0.154 0.000 1.090 10 F CA 0.273 58.157 58.000 -0.194 0.000 1.235 10 F CB 0.267 39.173 39.000 -0.157 0.000 1.119 10 F HN 0.404 nan 8.300 nan 0.000 0.562 11 K N 6.308 126.166 120.400 -0.902 0.000 2.443 11 K HA 0.398 4.583 4.320 -0.225 0.000 0.252 11 K C -2.068 174.084 176.600 -0.747 0.000 0.933 11 K CA -0.985 54.918 56.287 -0.640 0.000 0.792 11 K CB 2.525 34.710 32.500 -0.526 0.000 1.185 11 K HN 0.624 nan 8.250 nan 0.000 0.425 12 Y N 1.561 121.569 120.300 -0.487 0.000 2.357 12 Y HA 0.149 4.699 4.550 0.001 0.000 0.319 12 Y C -2.071 173.791 175.900 -0.063 0.000 1.225 12 Y CA -1.425 56.504 58.100 -0.285 0.000 1.095 12 Y CB 1.453 39.706 38.460 -0.344 0.000 1.302 12 Y HN 0.597 nan 8.280 nan 0.000 0.429 13 D N 8.534 128.689 120.400 -0.409 0.000 2.464 13 D HA 0.405 4.910 4.640 -0.225 0.000 0.243 13 D C -1.992 173.931 176.300 -0.629 0.000 1.104 13 D CA -2.421 51.349 54.000 -0.384 0.000 0.883 13 D CB 1.866 42.567 40.800 -0.164 0.000 1.050 13 D HN 0.341 nan 8.370 nan 0.000 0.524 14 P HA -0.146 nan 4.420 nan 0.000 0.225 14 P C 0.829 177.993 177.300 -0.227 0.000 1.148 14 P CA 0.910 63.690 63.100 -0.533 0.000 0.779 14 P CB 0.486 32.008 31.700 -0.297 0.000 0.780 15 Q N -0.677 119.020 119.800 -0.173 0.000 2.424 15 Q HA 0.075 4.280 4.340 -0.225 0.000 0.204 15 Q C 0.867 176.823 176.000 -0.074 0.000 0.933 15 Q CA 0.233 55.981 55.803 -0.091 0.000 0.929 15 Q CB 0.131 28.829 28.738 -0.066 0.000 1.037 15 Q HN 0.096 nan 8.270 nan 0.000 0.511 16 S N -0.453 115.188 115.700 -0.097 0.000 2.442 16 S HA 0.458 4.793 4.470 -0.225 0.000 0.297 16 S C 0.714 175.292 174.600 -0.037 0.000 1.131 16 S CA -0.304 57.862 58.200 -0.057 0.000 1.092 16 S CB 1.409 64.578 63.200 -0.052 0.000 0.998 16 S HN 0.291 nan 8.310 nan 0.000 0.478 17 A N 4.126 126.938 122.820 -0.013 0.000 2.015 17 A HA -0.006 4.179 4.320 -0.225 0.000 0.219 17 A C 1.835 179.432 177.584 0.022 0.000 1.163 17 A CA 1.700 53.742 52.037 0.008 0.000 0.646 17 A CB -0.730 18.274 19.000 0.007 0.000 0.806 17 A HN 1.449 nan 8.150 nan 0.000 0.448 18 V N -2.999 116.924 119.914 0.014 0.000 3.608 18 V HA 0.190 4.175 4.120 -0.225 0.000 0.269 18 V C 0.996 177.111 176.094 0.034 0.000 1.245 18 V CA 0.527 62.839 62.300 0.019 0.000 1.138 18 V CB -0.886 30.940 31.823 0.005 0.000 0.841 18 V HN 0.336 nan 8.190 nan 0.000 0.451 19 S N 1.353 117.083 115.700 0.050 0.000 2.549 19 S HA 0.408 4.743 4.470 -0.225 0.000 0.279 19 S C -0.161 174.576 174.600 0.229 0.000 1.321 19 S CA -0.258 58.003 58.200 0.103 0.000 1.054 19 S CB 0.260 63.484 63.200 0.041 0.000 0.899 19 S HN 0.711 nan 8.310 nan 0.000 0.497 20 K N 4.487 125.014 120.400 0.212 0.000 2.378 20 K HA 0.475 4.660 4.320 -0.225 0.000 0.252 20 K C -2.708 173.979 176.600 0.145 0.000 0.931 20 K CA -2.293 54.081 56.287 0.144 0.000 0.794 20 K CB 1.832 34.340 32.500 0.014 0.000 1.181 20 K HN 0.449 nan 8.250 nan 0.000 0.425 21 P HA -0.030 nan 4.420 nan 0.000 0.267 21 P C -1.136 176.015 177.300 -0.248 0.000 1.205 21 P CA 0.549 63.364 63.100 -0.475 0.000 0.765 21 P CB 0.492 31.758 31.700 -0.723 0.000 0.828 22 H N 0.655 119.393 119.070 -0.554 0.000 2.967 22 H HA 0.424 4.818 4.556 -0.269 0.000 0.318 22 H C -1.725 173.315 175.328 -0.480 0.000 1.375 22 H CA -0.852 54.965 56.048 -0.386 0.000 1.132 22 H CB -0.010 29.651 29.762 -0.168 0.000 1.848 22 H HN 0.117 nan 8.280 nan 0.000 0.524 23 F N 0.570 120.477 119.950 -0.072 0.000 2.425 23 F HA 0.448 4.857 4.527 -0.196 0.000 0.331 23 F C 0.559 176.333 175.800 -0.043 0.000 1.085 23 F CA -0.446 57.504 58.000 -0.082 0.000 1.028 23 F CB 2.103 41.107 39.000 0.007 0.000 1.177 23 F HN 0.490 nan 8.300 nan 0.000 0.487 24 Q N 1.966 121.831 119.800 0.108 0.000 2.356 24 Q HA 0.402 4.607 4.340 -0.225 0.000 0.270 24 Q C -1.413 174.478 176.000 -0.182 0.000 1.058 24 Q CA -0.693 55.078 55.803 -0.053 0.000 0.802 24 Q CB 1.938 30.602 28.738 -0.123 0.000 1.303 24 Q HN 0.671 nan 8.270 nan 0.000 0.444 25 E N 1.979 121.994 120.200 -0.309 0.000 2.202 25 E HA 0.407 4.622 4.350 -0.225 0.000 0.272 25 E C -1.547 174.751 176.600 -0.504 0.000 0.951 25 E CA -0.551 55.688 56.400 -0.267 0.000 0.813 25 E CB 1.433 31.065 29.700 -0.115 0.000 1.151 25 E HN 0.433 nan 8.360 nan 0.000 0.398 26 Y N 0.496 120.766 120.300 -0.050 0.000 2.512 26 Y HA 0.353 4.764 4.550 -0.231 0.000 0.348 26 Y C -0.180 175.634 175.900 -0.142 0.000 0.990 26 Y CA -1.187 56.841 58.100 -0.120 0.000 1.033 26 Y CB 1.527 39.863 38.460 -0.207 0.000 1.259 26 Y HN 0.088 nan 8.280 nan 0.000 0.461 27 K N 4.029 124.424 120.400 -0.009 0.000 2.293 27 K HA 0.516 4.701 4.320 -0.225 0.000 0.267 27 K C -1.223 175.317 176.600 -0.100 0.000 1.010 27 K CA -0.353 55.916 56.287 -0.029 0.000 0.875 27 K CB 1.594 34.105 32.500 0.017 0.000 1.106 27 K HN 0.513 nan 8.250 nan 0.000 0.450 28 I N 1.633 122.148 120.570 -0.092 0.000 2.498 28 I HA 0.227 4.263 4.170 -0.225 0.000 0.290 28 I C 0.252 176.346 176.117 -0.038 0.000 1.032 28 I CA -0.755 60.482 61.300 -0.105 0.000 1.073 28 I CB 1.949 39.857 38.000 -0.153 0.000 1.251 28 I HN 0.578 nan 8.210 nan 0.000 0.426 29 E N 5.245 125.442 120.200 -0.006 0.000 2.180 29 E HA 0.104 4.319 4.350 -0.225 0.000 0.283 29 E C -0.040 176.558 176.600 -0.003 0.000 1.061 29 E CA -0.303 56.101 56.400 0.006 0.000 0.861 29 E CB 0.984 30.699 29.700 0.024 0.000 1.056 29 E HN 0.607 nan 8.360 nan 0.000 0.407 30 E N 3.025 123.224 120.200 -0.002 0.000 2.398 30 E HA 0.274 4.490 4.350 -0.225 0.000 0.263 30 E C -1.228 175.374 176.600 0.004 0.000 1.046 30 E CA -0.161 56.238 56.400 -0.001 0.000 0.908 30 E CB 0.825 30.531 29.700 0.010 0.000 0.963 30 E HN 0.507 nan 8.360 nan 0.000 0.431 31 A N 4.374 127.195 122.820 0.002 0.000 2.479 31 A HA 0.603 4.788 4.320 -0.225 0.000 0.296 31 A C -2.611 174.978 177.584 0.008 0.000 1.121 31 A CA -1.683 50.356 52.037 0.004 0.000 0.743 31 A CB 1.209 20.208 19.000 -0.001 0.000 1.323 31 A HN 0.560 nan 8.150 nan 0.000 0.415 32 P HA 0.215 nan 4.420 nan 0.000 0.265 32 P C 0.118 177.426 177.300 0.012 0.000 1.193 32 P CA 0.961 64.067 63.100 0.011 0.000 0.765 32 P CB 0.649 32.355 31.700 0.009 0.000 0.823 33 S N 0.068 115.778 115.700 0.017 0.000 3.587 33 S HA -0.230 4.105 4.470 -0.225 0.000 0.337 33 S C 0.329 174.943 174.600 0.024 0.000 1.119 33 S CA 0.517 58.729 58.200 0.020 0.000 0.976 33 S CB -1.582 61.628 63.200 0.017 0.000 0.922 33 S HN 0.632 nan 8.310 nan 0.000 0.503 34 M N 2.445 122.058 119.600 0.022 0.000 2.200 34 M HA 0.284 4.629 4.480 -0.225 0.000 0.355 34 M C 0.670 176.989 176.300 0.031 0.000 1.283 34 M CA 0.356 55.664 55.300 0.013 0.000 1.124 34 M CB 0.612 33.212 32.600 -0.000 0.000 1.625 34 M HN 0.448 nan 8.290 nan 0.000 0.463 35 T N 1.665 116.236 114.554 0.027 0.000 2.949 35 T HA 0.424 4.640 4.350 -0.225 0.000 0.287 35 T C 1.142 175.852 174.700 0.017 0.000 1.034 35 T CA -1.132 61.001 62.100 0.054 0.000 1.018 35 T CB 0.982 69.903 68.868 0.088 0.000 1.135 35 T HN 0.583 nan 8.240 nan 0.000 0.532 36 I N 0.222 120.823 120.570 0.051 0.000 2.454 36 I HA -0.011 4.025 4.170 -0.225 0.000 0.254 36 I C 1.971 178.062 176.117 -0.043 0.000 1.156 36 I CA 1.046 62.354 61.300 0.014 0.000 1.433 36 I CB -1.561 36.487 38.000 0.082 0.000 1.082 36 I HN 0.699 nan 8.210 nan 0.000 0.432 37 F N 2.146 121.949 119.950 -0.246 0.000 2.069 37 F HA -0.203 4.189 4.527 -0.226 0.000 0.298 37 F C 2.425 177.911 175.800 -0.523 0.000 1.113 37 F CA 1.670 59.220 58.000 -0.750 0.000 1.214 37 F CB -0.481 38.074 39.000 -0.742 0.000 0.978 37 F HN -0.075 nan 8.300 nan 0.000 0.474 38 I N -0.591 119.701 120.570 -0.464 0.000 2.226 38 I HA -0.280 3.755 4.170 -0.225 0.000 0.245 38 I C 2.322 178.219 176.117 -0.368 0.000 1.100 38 I CA 1.124 62.145 61.300 -0.465 0.000 1.374 38 I CB -0.623 37.261 38.000 -0.193 0.000 1.057 38 I HN 0.030 nan 8.210 nan 0.000 0.413 39 V N 1.156 120.908 119.914 -0.270 0.000 2.255 39 V HA -0.291 3.694 4.120 -0.225 0.000 0.247 39 V C 2.400 178.312 176.094 -0.303 0.000 1.051 39 V CA 1.824 63.982 62.300 -0.237 0.000 1.018 39 V CB -0.493 31.219 31.823 -0.185 0.000 0.641 39 V HN 0.368 nan 8.190 nan 0.000 0.445 40 L N 0.037 121.030 121.223 -0.383 0.000 2.083 40 L HA -0.163 4.043 4.340 -0.225 0.000 0.209 40 L C 2.419 179.073 176.870 -0.361 0.000 1.083 40 L CA 1.433 55.974 54.840 -0.498 0.000 0.752 40 L CB -0.671 40.875 42.059 -0.856 0.000 0.899 40 L HN 0.420 nan 8.230 nan 0.000 0.433 41 N N -0.303 118.155 118.700 -0.402 0.000 2.270 41 N HA -0.100 4.505 4.740 -0.225 0.000 0.181 41 N C 1.910 177.355 175.510 -0.108 0.000 1.016 41 N CA 1.137 54.069 53.050 -0.197 0.000 0.870 41 N CB -0.005 38.211 38.487 -0.452 0.000 0.979 41 N HN 0.364 nan 8.380 nan 0.000 0.431 42 M N 0.453 119.962 119.600 -0.152 0.000 2.132 42 M HA -0.067 4.278 4.480 -0.225 0.000 0.263 42 M C 2.030 178.373 176.300 0.071 0.000 1.065 42 M CA 1.226 56.504 55.300 -0.036 0.000 1.122 42 M CB -0.189 32.381 32.600 -0.050 0.000 1.365 42 M HN 0.048 nan 8.290 nan 0.000 0.411 43 I N -0.452 120.085 120.570 -0.054 0.000 2.179 43 I HA -0.335 3.700 4.170 -0.225 0.000 0.242 43 I C 2.655 178.821 176.117 0.083 0.000 1.088 43 I CA 1.369 62.626 61.300 -0.072 0.000 1.357 43 I CB -0.519 37.217 38.000 -0.440 0.000 1.051 43 I HN 0.326 nan 8.210 nan 0.000 0.409 44 R N 1.385 121.951 120.500 0.109 0.000 2.070 44 R HA -0.199 4.006 4.340 -0.225 0.000 0.233 44 R C 2.046 178.405 176.300 0.097 0.000 1.137 44 R CA 1.874 58.065 56.100 0.150 0.000 0.945 44 R CB -0.173 30.274 30.300 0.247 0.000 0.845 44 R HN 0.380 nan 8.270 nan 0.000 0.430 45 E N -1.010 119.236 120.200 0.077 0.000 2.274 45 E HA -0.085 4.130 4.350 -0.225 0.000 0.194 45 E C 1.252 177.866 176.600 0.025 0.000 0.996 45 E CA 1.535 57.960 56.400 0.041 0.000 0.840 45 E CB 0.385 30.096 29.700 0.019 0.000 0.772 45 E HN 0.619 nan 8.360 nan 0.000 0.491 46 T N -3.496 111.090 114.554 0.053 0.000 2.969 46 T HA 0.095 4.310 4.350 -0.225 0.000 0.258 46 T C 1.150 175.732 174.700 -0.196 0.000 0.962 46 T CA -0.263 61.787 62.100 -0.084 0.000 0.903 46 T CB -0.011 68.754 68.868 -0.172 0.000 1.177 46 T HN 0.042 nan 8.240 nan 0.000 0.511 47 Y N 1.075 121.395 120.300 0.032 0.000 2.664 47 Y HA 0.515 4.929 4.550 -0.227 0.000 0.278 47 Y C 0.143 176.118 175.900 0.126 0.000 1.130 47 Y CA -0.536 57.617 58.100 0.087 0.000 1.260 47 Y CB 0.706 39.244 38.460 0.130 0.000 1.369 47 Y HN 0.202 nan 8.280 nan 0.000 0.499 48 D N 0.212 120.774 120.400 0.270 0.000 2.337 48 D HA 0.211 4.716 4.640 -0.225 0.000 0.238 48 D C -2.563 173.822 176.300 0.141 0.000 1.331 48 D CA -1.921 52.214 54.000 0.224 0.000 0.967 48 D CB 1.424 42.445 40.800 0.368 0.000 1.382 48 D HN -0.086 nan 8.370 nan 0.000 0.549 49 P HA 0.003 nan 4.420 nan 0.000 0.242 49 P C 0.628 177.946 177.300 0.030 0.000 1.197 49 P CA 0.378 63.509 63.100 0.052 0.000 0.765 49 P CB 0.590 32.311 31.700 0.034 0.000 0.936 50 D N -0.325 120.111 120.400 0.059 0.000 2.162 50 D HA -0.080 4.425 4.640 -0.225 0.000 0.203 50 D C 0.776 177.094 176.300 0.030 0.000 0.967 50 D CA 0.008 54.034 54.000 0.043 0.000 0.840 50 D CB -0.510 40.333 40.800 0.071 0.000 0.972 50 D HN -0.057 nan 8.370 nan 0.000 0.482 51 L N 1.646 122.914 121.223 0.075 0.000 2.628 51 L HA 0.108 4.313 4.340 -0.225 0.000 0.274 51 L C -0.820 176.031 176.870 -0.032 0.000 1.209 51 L CA 0.411 55.312 54.840 0.101 0.000 0.930 51 L CB 0.009 42.197 42.059 0.216 0.000 1.183 51 L HN -0.009 nan 8.230 nan 0.000 0.492 52 N N 5.253 123.948 118.700 -0.009 0.000 2.456 52 N HA 0.725 5.330 4.740 -0.225 0.000 0.288 52 N C -1.132 174.391 175.510 0.020 0.000 1.059 52 N CA -0.057 52.918 53.050 -0.126 0.000 0.946 52 N CB 0.981 39.437 38.487 -0.051 0.000 1.150 52 N HN 0.461 nan 8.380 nan 0.000 0.479 53 F N -1.792 118.170 119.950 0.020 0.000 2.741 53 F HA 0.523 4.914 4.527 -0.226 0.000 0.311 53 F C -1.671 174.087 175.800 -0.070 0.000 1.149 53 F CA -1.201 56.776 58.000 -0.038 0.000 0.930 53 F CB 1.369 40.361 39.000 -0.012 0.000 1.312 53 F HN 0.114 nan 8.300 nan 0.000 0.450 54 D N 1.699 122.140 120.400 0.069 0.000 2.549 54 D HA 0.480 4.985 4.640 -0.225 0.000 0.251 54 D C -1.579 174.600 176.300 -0.201 0.000 1.153 54 D CA 0.150 54.142 54.000 -0.014 0.000 0.861 54 D CB 2.190 42.956 40.800 -0.058 0.000 1.207 54 D HN 0.318 nan 8.370 nan 0.000 0.543 55 F N 0.855 120.949 119.950 0.239 0.000 2.563 55 F HA 0.372 4.765 4.527 -0.223 0.000 0.316 55 F C 0.856 176.710 175.800 0.090 0.000 1.076 55 F CA -0.688 57.414 58.000 0.170 0.000 0.921 55 F CB 2.059 41.251 39.000 0.320 0.000 1.209 55 F HN 0.081 nan 8.300 nan 0.000 0.462 56 V N -0.219 119.819 119.914 0.207 0.000 4.178 56 V HA -0.105 3.880 4.120 -0.225 0.000 0.173 56 V C 1.614 177.720 176.094 0.019 0.000 1.265 56 V CA 0.739 63.097 62.300 0.096 0.000 1.269 56 V CB 0.418 32.268 31.823 0.045 0.000 1.466 56 V HN 0.963 nan 8.190 nan 0.000 0.573 57 C N 1.894 121.183 119.300 -0.019 0.000 2.464 57 C HA 0.149 4.474 4.460 -0.225 0.000 0.278 57 C C 1.952 176.843 174.990 -0.166 0.000 1.375 57 C CA 0.584 59.561 59.018 -0.067 0.000 1.761 57 C CB -0.979 26.731 27.740 -0.050 0.000 1.944 57 C HN 0.873 nan 8.230 nan 0.000 0.509 58 R N 0.625 120.980 120.500 -0.241 0.000 3.847 58 R HA -0.206 3.999 4.340 -0.225 0.000 0.304 58 R C 0.256 176.375 176.300 -0.302 0.000 1.203 58 R CA 1.536 57.326 56.100 -0.516 0.000 0.835 58 R CB -2.652 26.903 30.300 -1.242 0.000 1.253 58 R HN 1.112 nan 8.270 nan 0.000 0.516 59 A N -0.265 122.463 122.820 -0.153 0.000 2.603 59 A HA 0.650 4.835 4.320 -0.225 0.000 0.277 59 A C 1.621 179.172 177.584 -0.054 0.000 1.158 59 A CA 0.360 52.341 52.037 -0.094 0.000 0.962 59 A CB 0.293 19.249 19.000 -0.074 0.000 1.189 59 A HN 1.572 nan 8.150 nan 0.000 0.552 60 G N -0.174 108.600 108.800 -0.043 0.000 2.160 60 G HA2 -0.267 3.558 3.960 -0.225 0.000 0.251 60 G HA3 -0.267 3.558 3.960 -0.225 0.000 0.251 60 G C 0.635 175.517 174.900 -0.031 0.000 1.008 60 G CA 0.765 45.850 45.100 -0.025 0.000 0.724 60 G HN 0.543 nan 8.290 nan 0.000 0.514 61 I N -0.356 120.192 120.570 -0.036 0.000 3.790 61 I HA 0.040 4.075 4.170 -0.225 0.000 0.305 61 I C 2.631 178.721 176.117 -0.045 0.000 1.253 61 I CA 0.965 62.244 61.300 -0.036 0.000 1.355 61 I CB 0.188 38.171 38.000 -0.028 0.000 1.137 61 I HN 0.516 nan 8.210 nan 0.000 0.435 62 C N -0.336 118.936 119.300 -0.046 0.000 2.674 62 C HA 0.504 4.830 4.460 -0.225 0.000 0.276 62 C C 1.841 176.781 174.990 -0.082 0.000 1.300 62 C CA 0.194 59.178 59.018 -0.056 0.000 1.732 62 C CB -0.406 27.311 27.740 -0.039 0.000 2.076 62 C HN 0.626 nan 8.230 nan 0.000 0.548 63 G N 1.171 109.924 108.800 -0.079 0.000 2.148 63 G HA2 -0.317 3.508 3.960 -0.225 0.000 0.254 63 G HA3 -0.317 3.508 3.960 -0.225 0.000 0.254 63 G C 0.994 175.828 174.900 -0.111 0.000 0.981 63 G CA 0.978 46.015 45.100 -0.105 0.000 0.670 63 G HN 0.856 nan 8.290 nan 0.000 0.528 64 S N -0.674 114.975 115.700 -0.086 0.000 2.395 64 S HA -0.048 4.287 4.470 -0.225 0.000 0.225 64 S C 2.346 176.856 174.600 -0.149 0.000 1.027 64 S CA 2.066 60.208 58.200 -0.096 0.000 0.965 64 S CB -0.512 62.657 63.200 -0.051 0.000 0.812 64 S HN 1.496 nan 8.310 nan 0.000 0.482 65 C N 2.179 121.384 119.300 -0.159 0.000 2.396 65 C HA 0.688 5.013 4.460 -0.225 0.000 0.334 65 C C 1.239 176.130 174.990 -0.164 0.000 1.313 65 C CA -1.190 57.659 59.018 -0.282 0.000 1.719 65 C CB -1.880 25.667 27.740 -0.321 0.000 1.893 65 C HN 0.445 nan 8.230 nan 0.000 0.589 66 G N 1.872 110.604 108.800 -0.113 0.000 2.441 66 G HA2 0.512 4.337 3.960 -0.225 0.000 0.243 66 G HA3 0.512 4.337 3.960 -0.225 0.000 0.243 66 G C -0.551 174.316 174.900 -0.055 0.000 1.281 66 G CA 0.142 45.207 45.100 -0.060 0.000 0.854 66 G HN 0.937 nan 8.290 nan 0.000 0.560 67 M N 1.165 120.756 119.600 -0.014 0.000 2.790 67 M HA 0.450 4.795 4.480 -0.225 0.000 0.272 67 M C -1.095 175.219 176.300 0.023 0.000 1.168 67 M CA -1.148 54.151 55.300 -0.002 0.000 0.829 67 M CB 1.692 34.285 32.600 -0.013 0.000 1.675 67 M HN 0.197 nan 8.290 nan 0.000 0.505 68 M N 2.886 122.499 119.600 0.023 0.000 2.143 68 M HA 0.464 4.810 4.480 -0.225 0.000 0.348 68 M C -1.001 175.327 176.300 0.046 0.000 1.375 68 M CA 0.051 55.371 55.300 0.034 0.000 1.124 68 M CB -0.361 32.252 32.600 0.021 0.000 1.669 68 M HN 0.619 nan 8.290 nan 0.000 0.469 69 I N 4.667 125.276 120.570 0.065 0.000 2.390 69 I HA 0.213 4.248 4.170 -0.225 0.000 0.283 69 I C -0.026 176.158 176.117 0.111 0.000 1.016 69 I CA -0.592 60.748 61.300 0.066 0.000 1.151 69 I CB 0.872 38.936 38.000 0.107 0.000 1.293 69 I HN 0.651 nan 8.210 nan 0.000 0.458 70 N N 5.086 123.825 118.700 0.065 0.000 2.725 70 N HA -0.198 4.407 4.740 -0.225 0.000 0.251 70 N C 0.885 176.449 175.510 0.090 0.000 1.031 70 N CA 1.438 54.543 53.050 0.093 0.000 0.720 70 N CB -0.909 37.706 38.487 0.212 0.000 0.930 70 N HN 1.124 nan 8.380 nan 0.000 0.543 71 G N -1.943 106.896 108.800 0.064 0.000 2.176 71 G HA2 -0.336 3.490 3.960 -0.225 0.000 0.253 71 G HA3 -0.336 3.490 3.960 -0.225 0.000 0.253 71 G C -0.079 174.851 174.900 0.050 0.000 0.979 71 G CA 0.416 45.547 45.100 0.050 0.000 0.641 71 G HN 0.406 nan 8.290 nan 0.000 0.530 72 R N 0.656 121.195 120.500 0.065 0.000 2.480 72 R HA 0.456 4.662 4.340 -0.225 0.000 0.306 72 R C -2.772 173.563 176.300 0.058 0.000 0.958 72 R CA -2.288 53.847 56.100 0.058 0.000 0.861 72 R CB 1.988 32.325 30.300 0.062 0.000 1.171 72 R HN 0.157 nan 8.270 nan 0.000 0.445 73 P HA 0.101 nan 4.420 nan 0.000 0.271 73 P C -0.813 176.517 177.300 0.049 0.000 1.233 73 P CA 0.129 63.258 63.100 0.049 0.000 0.764 73 P CB 0.838 32.570 31.700 0.053 0.000 0.825 74 S N 2.685 118.416 115.700 0.051 0.000 2.651 74 S HA 0.491 4.826 4.470 -0.225 0.000 0.279 74 S C -0.360 174.267 174.600 0.045 0.000 1.148 74 S CA -0.942 57.289 58.200 0.053 0.000 0.837 74 S CB 1.079 64.327 63.200 0.080 0.000 1.138 74 S HN 0.268 nan 8.310 nan 0.000 0.478 75 L N 2.095 123.345 121.223 0.046 0.000 2.283 75 L HA 0.384 4.589 4.340 -0.225 0.000 0.287 75 L C 1.475 178.405 176.870 0.100 0.000 1.073 75 L CA -0.521 54.348 54.840 0.049 0.000 0.822 75 L CB 0.817 42.897 42.059 0.035 0.000 1.186 75 L HN 1.023 nan 8.230 nan 0.000 0.436 76 A N 2.891 125.790 122.820 0.131 0.000 1.940 76 A HA -0.216 3.970 4.320 -0.225 0.000 0.219 76 A C 2.216 179.979 177.584 0.299 0.000 1.176 76 A CA 1.933 54.107 52.037 0.228 0.000 0.631 76 A CB -0.794 18.377 19.000 0.284 0.000 0.814 76 A HN 0.983 nan 8.150 nan 0.000 0.446 77 C N -2.111 117.401 119.300 0.353 0.000 2.437 77 C HA 0.206 4.531 4.460 -0.225 0.000 0.283 77 C C 2.168 177.205 174.990 0.079 0.000 1.424 77 C CA 0.766 59.892 59.018 0.179 0.000 1.782 77 C CB -1.349 26.420 27.740 0.048 0.000 1.833 77 C HN 0.529 nan 8.230 nan 0.000 0.532 78 R N 0.349 120.901 120.500 0.087 0.000 2.432 78 R HA 0.165 4.370 4.340 -0.225 0.000 0.260 78 R C -0.296 176.049 176.300 0.075 0.000 0.935 78 R CA 0.028 56.161 56.100 0.056 0.000 1.080 78 R CB 0.338 30.658 30.300 0.034 0.000 1.155 78 R HN 0.459 nan 8.270 nan 0.000 0.531 79 T N 1.462 116.084 114.554 0.114 0.000 2.749 79 T HA 0.375 4.590 4.350 -0.225 0.000 0.287 79 T C -0.256 174.546 174.700 0.169 0.000 0.970 79 T CA -0.363 61.830 62.100 0.155 0.000 0.980 79 T CB 1.422 70.416 68.868 0.210 0.000 0.924 79 T HN 0.046 nan 8.240 nan 0.000 0.456 80 L N 3.246 124.568 121.223 0.166 0.000 2.289 80 L HA 0.313 4.518 4.340 -0.225 0.000 0.285 80 L C 2.128 179.161 176.870 0.272 0.000 1.049 80 L CA -0.751 54.179 54.840 0.150 0.000 0.804 80 L CB 1.210 43.316 42.059 0.078 0.000 1.195 80 L HN 0.804 nan 8.230 nan 0.000 0.428 81 T N -1.619 113.063 114.554 0.215 0.000 2.833 81 T HA -0.210 4.005 4.350 -0.225 0.000 0.269 81 T C 1.677 176.558 174.700 0.302 0.000 1.054 81 T CA 1.175 63.435 62.100 0.267 0.000 1.135 81 T CB -0.120 68.800 68.868 0.088 0.000 0.869 81 T HN 0.630 nan 8.240 nan 0.000 0.466 82 K N 1.333 121.826 120.400 0.155 0.000 2.113 82 K HA -0.206 3.980 4.320 -0.225 0.000 0.208 82 K C 1.250 177.881 176.600 0.051 0.000 1.047 82 K CA 1.916 58.256 56.287 0.088 0.000 0.928 82 K CB -0.398 32.128 32.500 0.043 0.000 0.716 82 K HN 0.298 nan 8.250 nan 0.000 0.446 83 D N -0.120 120.274 120.400 -0.011 0.000 2.378 83 D HA -0.069 4.437 4.640 -0.225 0.000 0.227 83 D C -0.451 175.585 176.300 -0.441 0.000 1.012 83 D CA 0.669 54.521 54.000 -0.246 0.000 0.905 83 D CB -0.053 40.519 40.800 -0.380 0.000 0.895 83 D HN 0.141 nan 8.370 nan 0.000 0.532 84 F N 0.987 120.937 119.950 0.000 0.000 2.310 84 F HA 0.174 4.568 4.527 -0.222 0.000 0.365 84 F C 0.728 176.527 175.800 -0.002 0.000 1.080 84 F CA -1.149 56.850 58.000 -0.001 0.000 1.187 84 F CB 0.714 39.714 39.000 -0.001 0.000 1.465 84 F HN -0.344 nan 8.300 nan 0.000 0.496 85 E N 2.708 122.955 120.200 0.077 0.000 1.795 85 E HA 0.036 4.252 4.350 -0.225 0.000 0.261 85 E C 0.259 176.899 176.600 0.068 0.000 1.238 85 E CA 0.845 57.278 56.400 0.055 0.000 1.001 85 E CB -0.104 29.605 29.700 0.015 0.000 1.065 85 E HN 0.618 nan 8.360 nan 0.000 0.418 86 D N 2.378 122.826 120.400 0.080 0.000 2.775 86 D HA -0.071 4.434 4.640 -0.225 0.000 0.693 86 D C 0.977 177.308 176.300 0.052 0.000 0.434 86 D CA 0.909 54.946 54.000 0.061 0.000 1.178 86 D CB -0.629 40.215 40.800 0.074 0.000 1.270 86 D HN 0.581 nan 8.370 nan 0.000 0.310 87 G N 1.156 110.000 108.800 0.073 0.000 2.162 87 G HA2 -0.246 3.579 3.960 -0.225 0.000 0.260 87 G HA3 -0.246 3.579 3.960 -0.225 0.000 0.260 87 G C 0.180 175.077 174.900 -0.004 0.000 0.976 87 G CA 0.722 45.845 45.100 0.037 0.000 0.655 87 G HN 0.574 nan 8.290 nan 0.000 0.533 88 V N 1.568 121.479 119.914 -0.005 0.000 2.357 88 V HA 0.636 4.621 4.120 -0.225 0.000 0.284 88 V C 0.302 176.328 176.094 -0.113 0.000 1.018 88 V CA -0.605 61.666 62.300 -0.049 0.000 0.841 88 V CB 1.537 33.342 31.823 -0.031 0.000 0.991 88 V HN 0.303 nan 8.190 nan 0.000 0.437 89 I N 3.902 124.361 120.570 -0.185 0.000 2.410 89 I HA 0.412 4.447 4.170 -0.225 0.000 0.286 89 I C 0.019 176.035 176.117 -0.168 0.000 1.009 89 I CA -0.171 60.942 61.300 -0.312 0.000 1.111 89 I CB 2.100 39.806 38.000 -0.489 0.000 1.262 89 I HN 0.455 nan 8.210 nan 0.000 0.443 90 T N 7.376 121.856 114.554 -0.124 0.000 2.758 90 T HA 0.569 4.784 4.350 -0.225 0.000 0.285 90 T C -0.189 174.520 174.700 0.015 0.000 0.981 90 T CA -0.420 61.655 62.100 -0.041 0.000 0.965 90 T CB 0.812 69.640 68.868 -0.066 0.000 0.927 90 T HN 0.275 nan 8.240 nan 0.000 0.448 91 L N 4.703 125.979 121.223 0.087 0.000 2.296 91 L HA 0.639 4.844 4.340 -0.225 0.000 0.286 91 L C -0.558 176.420 176.870 0.180 0.000 1.023 91 L CA -0.808 54.091 54.840 0.100 0.000 0.812 91 L CB 1.088 43.193 42.059 0.076 0.000 1.223 91 L HN 0.369 nan 8.230 nan 0.000 0.421 92 L N 4.506 125.794 121.223 0.108 0.000 2.354 92 L HA 0.636 4.841 4.340 -0.225 0.000 0.264 92 L C -2.303 174.546 176.870 -0.034 0.000 1.008 92 L CA -1.955 52.907 54.840 0.036 0.000 0.819 92 L CB 2.771 44.820 42.059 -0.017 0.000 1.339 92 L HN 0.355 nan 8.230 nan 0.000 0.420 93 P HA 0.117 nan 4.420 nan 0.000 0.274 93 P C -0.743 176.519 177.300 -0.063 0.000 1.246 93 P CA -0.382 62.679 63.100 -0.065 0.000 0.795 93 P CB 0.815 32.472 31.700 -0.072 0.000 1.006 94 L N 2.861 124.089 121.223 0.007 0.000 2.455 94 L HA 0.158 4.363 4.340 -0.225 0.000 0.272 94 L C -1.356 175.561 176.870 0.079 0.000 1.174 94 L CA -1.453 53.431 54.840 0.073 0.000 0.869 94 L CB -0.154 42.010 42.059 0.174 0.000 1.130 94 L HN 0.306 nan 8.230 nan 0.000 0.474 95 P HA 0.174 nan 4.420 nan 0.000 0.277 95 P C 0.120 177.345 177.300 -0.124 0.000 1.271 95 P CA 0.009 63.074 63.100 -0.058 0.000 0.795 95 P CB 1.275 32.927 31.700 -0.082 0.000 1.101 96 A N -2.093 120.596 122.820 -0.218 0.000 3.396 96 A HA -0.202 3.984 4.320 -0.225 0.000 0.267 96 A C -0.175 176.974 177.584 -0.725 0.000 1.139 96 A CA 1.021 52.780 52.037 -0.462 0.000 1.115 96 A CB -2.771 15.864 19.000 -0.608 0.000 1.133 96 A HN 0.379 nan 8.150 nan 0.000 0.920 97 F N -0.560 119.290 119.950 -0.168 0.000 2.577 97 F HA 0.574 4.963 4.527 -0.230 0.000 0.318 97 F C 0.399 176.169 175.800 -0.049 0.000 1.065 97 F CA -0.607 57.312 58.000 -0.135 0.000 0.929 97 F CB 1.320 40.259 39.000 -0.101 0.000 1.237 97 F HN 0.169 nan 8.300 nan 0.000 0.468 98 K N 2.305 122.829 120.400 0.206 0.000 2.416 98 K HA 0.277 4.462 4.320 -0.225 0.000 0.283 98 K C -0.772 175.904 176.600 0.127 0.000 1.037 98 K CA -0.454 55.915 56.287 0.136 0.000 0.995 98 K CB 0.467 33.046 32.500 0.131 0.000 0.938 98 K HN 0.610 nan 8.250 nan 0.000 0.475 99 L N 5.982 127.269 121.223 0.107 0.000 2.380 99 L HA 0.154 4.359 4.340 -0.225 0.000 0.273 99 L C 0.555 177.471 176.870 0.077 0.000 1.138 99 L CA 0.516 55.419 54.840 0.106 0.000 0.832 99 L CB 0.736 42.886 42.059 0.150 0.000 1.124 99 L HN 0.811 nan 8.230 nan 0.000 0.454 100 I N 2.453 123.060 120.570 0.062 0.000 2.681 100 I HA 0.195 4.231 4.170 -0.225 0.000 0.247 100 I C 0.335 176.459 176.117 0.011 0.000 1.091 100 I CA 0.081 61.398 61.300 0.029 0.000 1.442 100 I CB 0.132 38.145 38.000 0.021 0.000 1.219 100 I HN 0.571 nan 8.210 nan 0.000 0.451 101 K N 0.405 120.828 120.400 0.039 0.000 2.600 101 K HA 0.124 4.310 4.320 -0.225 0.000 0.262 101 K C -1.263 175.399 176.600 0.103 0.000 0.935 101 K CA -0.485 55.824 56.287 0.037 0.000 0.866 101 K CB 1.284 33.776 32.500 -0.013 0.000 1.354 101 K HN 0.083 nan 8.250 nan 0.000 0.419 102 D N 0.946 121.444 120.400 0.163 0.000 4.207 102 D HA -0.312 4.193 4.640 -0.225 0.000 0.160 102 D C 0.865 177.347 176.300 0.304 0.000 0.724 102 D CA 2.232 56.372 54.000 0.233 0.000 1.104 102 D CB -0.539 40.346 40.800 0.143 0.000 0.509 102 D HN 0.553 nan 8.370 nan 0.000 0.475 103 L N 0.002 121.354 121.223 0.215 0.000 2.607 103 L HA 0.196 4.402 4.340 -0.225 0.000 0.228 103 L C 0.918 177.844 176.870 0.094 0.000 1.123 103 L CA 0.034 54.971 54.840 0.162 0.000 0.890 103 L CB 0.334 42.496 42.059 0.171 0.000 1.103 103 L HN 0.023 nan 8.230 nan 0.000 0.468 104 S N 1.049 116.801 115.700 0.087 0.000 2.438 104 S HA 0.526 4.861 4.470 -0.225 0.000 0.293 104 S C -0.271 174.350 174.600 0.034 0.000 1.141 104 S CA -0.628 57.594 58.200 0.037 0.000 1.080 104 S CB 0.815 64.026 63.200 0.018 0.000 0.978 104 S HN 0.098 nan 8.310 nan 0.000 0.479 105 V N 1.966 121.882 119.914 0.004 0.000 3.126 105 V HA 0.670 4.655 4.120 -0.225 0.000 0.314 105 V C -0.711 175.379 176.094 -0.008 0.000 1.138 105 V CA -1.065 61.248 62.300 0.021 0.000 1.034 105 V CB 1.957 33.803 31.823 0.039 0.000 1.075 105 V HN 0.695 nan 8.190 nan 0.000 0.442 106 D N 1.526 121.954 120.400 0.047 0.000 2.500 106 D HA 0.318 4.824 4.640 -0.225 0.000 0.219 106 D C 1.236 177.568 176.300 0.054 0.000 1.137 106 D CA 0.560 54.596 54.000 0.061 0.000 0.946 106 D CB 1.087 41.957 40.800 0.116 0.000 1.022 106 D HN 0.927 nan 8.370 nan 0.000 0.518 107 T N -0.709 113.769 114.554 -0.126 0.000 2.976 107 T HA 0.063 4.278 4.350 -0.225 0.000 0.257 107 T C 2.034 176.904 174.700 0.283 0.000 1.051 107 T CA 0.651 62.613 62.100 -0.229 0.000 1.141 107 T CB -0.302 68.309 68.868 -0.429 0.000 0.881 107 T HN 0.220 nan 8.240 nan 0.000 0.461 108 G N 2.349 111.250 108.800 0.168 0.000 2.513 108 G HA2 -0.290 3.536 3.960 -0.225 0.000 0.219 108 G HA3 -0.290 3.536 3.960 -0.225 0.000 0.219 108 G C 1.700 176.744 174.900 0.239 0.000 1.160 108 G CA 0.968 46.185 45.100 0.194 0.000 0.767 108 G HN 0.500 nan 8.290 nan 0.000 0.571 109 N N -0.633 118.187 118.700 0.202 0.000 2.354 109 N HA -0.067 4.538 4.740 -0.225 0.000 0.179 109 N C 1.715 177.332 175.510 0.179 0.000 1.021 109 N CA 0.835 53.983 53.050 0.163 0.000 0.887 109 N CB -0.270 38.292 38.487 0.126 0.000 0.974 109 N HN 0.639 nan 8.380 nan 0.000 0.437 110 W N 1.028 122.409 121.300 0.136 0.000 2.381 110 W HA -0.002 4.524 4.660 -0.224 0.000 0.301 110 W C 1.627 178.154 176.519 0.013 0.000 1.205 110 W CA 0.850 58.243 57.345 0.080 0.000 1.285 110 W CB -0.511 29.049 29.460 0.167 0.000 1.133 110 W HN -0.136 nan 8.180 nan 0.000 0.521 111 F N 1.401 121.474 119.950 0.206 0.000 2.134 111 F HA -0.238 4.153 4.527 -0.226 0.000 0.299 111 F C 2.260 177.983 175.800 -0.127 0.000 1.097 111 F CA 1.910 59.917 58.000 0.010 0.000 1.264 111 F CB -1.072 38.034 39.000 0.176 0.000 1.001 111 F HN -0.144 nan 8.300 nan 0.000 0.479 112 N N 0.088 118.860 118.700 0.120 0.000 2.166 112 N HA -0.122 4.483 4.740 -0.225 0.000 0.186 112 N C 2.199 177.680 175.510 -0.048 0.000 1.019 112 N CA 1.325 54.409 53.050 0.057 0.000 0.856 112 N CB -1.077 37.450 38.487 0.066 0.000 0.993 112 N HN 0.338 nan 8.380 nan 0.000 0.426 113 G N 0.887 109.589 108.800 -0.164 0.000 2.408 113 G HA2 -0.226 3.600 3.960 -0.225 0.000 0.217 113 G HA3 -0.226 3.600 3.960 -0.225 0.000 0.217 113 G C 1.474 176.160 174.900 -0.357 0.000 1.150 113 G CA 0.580 45.535 45.100 -0.241 0.000 0.776 113 G HN 0.254 nan 8.290 nan 0.000 0.542 114 M N 0.873 120.108 119.600 -0.609 0.000 2.117 114 M HA -0.072 4.274 4.480 -0.225 0.000 0.262 114 M C 2.598 178.739 176.300 -0.265 0.000 1.065 114 M CA 1.730 56.663 55.300 -0.611 0.000 1.114 114 M CB -0.154 31.869 32.600 -0.962 0.000 1.361 114 M HN 0.216 nan 8.290 nan 0.000 0.408 115 S N 0.657 116.281 115.700 -0.126 0.000 2.383 115 S HA -0.196 4.139 4.470 -0.225 0.000 0.229 115 S C 1.735 176.311 174.600 -0.040 0.000 1.030 115 S CA 1.461 59.653 58.200 -0.013 0.000 1.002 115 S CB -0.315 62.948 63.200 0.105 0.000 0.829 115 S HN 0.598 nan 8.310 nan 0.000 0.467 116 Q N 0.354 120.159 119.800 0.008 0.000 2.083 116 Q HA -0.016 4.189 4.340 -0.225 0.000 0.198 116 Q C 2.418 178.383 176.000 -0.059 0.000 0.969 116 Q CA 0.861 56.715 55.803 0.085 0.000 0.838 116 Q CB -0.132 28.672 28.738 0.110 0.000 0.900 116 Q HN 0.409 nan 8.270 nan 0.000 0.436 117 R N 0.698 121.129 120.500 -0.115 0.000 2.091 117 R HA -0.127 4.078 4.340 -0.225 0.000 0.238 117 R C 1.837 178.042 176.300 -0.158 0.000 1.136 117 R CA 1.675 57.697 56.100 -0.131 0.000 0.959 117 R CB -0.002 30.197 30.300 -0.169 0.000 0.856 117 R HN 0.287 nan 8.270 nan 0.000 0.437 118 V N -1.648 118.150 119.914 -0.195 0.000 3.514 118 V HA 0.206 4.191 4.120 -0.225 0.000 0.301 118 V C -0.353 175.521 176.094 -0.366 0.000 1.346 118 V CA -0.026 62.155 62.300 -0.198 0.000 1.156 118 V CB -0.473 31.277 31.823 -0.121 0.000 1.029 118 V HN 0.325 nan 8.190 nan 0.000 0.428 119 E N 0.766 120.629 120.200 -0.561 0.000 2.273 119 E HA -0.222 3.993 4.350 -0.225 0.000 0.177 119 E C 0.422 176.159 176.600 -1.440 0.000 1.511 119 E CA 0.723 56.347 56.400 -1.294 0.000 0.675 119 E CB -1.295 27.929 29.700 -0.793 0.000 1.094 119 E HN 0.716 nan 8.360 nan 0.000 0.348 120 S N 1.377 116.504 115.700 -0.955 0.000 4.117 120 S HA 0.259 4.595 4.470 -0.225 0.000 0.191 120 S C -0.697 173.695 174.600 -0.346 0.000 1.308 120 S CA -0.167 57.736 58.200 -0.495 0.000 0.906 120 S CB -0.506 62.730 63.200 0.060 0.000 1.565 120 S HN 0.415 nan 8.310 nan 0.000 0.439 121 W N 1.874 122.750 121.300 -0.707 0.000 3.153 121 W HA 0.511 5.036 4.660 -0.226 0.000 0.316 121 W C -1.400 174.916 176.519 -0.338 0.000 1.255 121 W CA -1.354 55.785 57.345 -0.343 0.000 1.192 121 W CB 0.054 29.422 29.460 -0.152 0.000 1.400 121 W HN -0.132 nan 8.180 nan 0.000 0.568 122 I N 3.313 124.057 120.570 0.290 0.000 2.668 122 I HA -0.005 4.031 4.170 -0.225 0.000 0.285 122 I C 0.434 176.741 176.117 0.316 0.000 1.168 122 I CA 0.176 61.670 61.300 0.324 0.000 1.424 122 I CB -0.403 37.773 38.000 0.292 0.000 1.377 122 I HN 0.557 nan 8.210 nan 0.000 0.560 123 H N 5.770 124.908 119.070 0.114 0.000 2.581 123 H HA 0.630 5.051 4.556 -0.225 0.000 0.308 123 H C -0.333 175.055 175.328 0.100 0.000 1.040 123 H CA -0.645 55.466 56.048 0.104 0.000 1.231 123 H CB 1.463 31.230 29.762 0.008 0.000 1.396 123 H HN 0.723 nan 8.280 nan 0.000 0.467 124 A N 2.845 125.768 122.820 0.172 0.000 2.486 124 A HA 0.180 4.365 4.320 -0.225 0.000 0.300 124 A C 0.609 178.249 177.584 0.094 0.000 1.048 124 A CA -0.745 51.374 52.037 0.136 0.000 0.696 124 A CB 2.065 21.151 19.000 0.143 0.000 1.278 124 A HN 0.592 nan 8.150 nan 0.000 0.405 125 Q N 0.781 120.630 119.800 0.081 0.000 2.046 125 Q HA -0.096 4.109 4.340 -0.225 0.000 0.200 125 Q C 0.405 176.437 176.000 0.053 0.000 0.975 125 Q CA 1.766 57.604 55.803 0.059 0.000 0.836 125 Q CB -0.218 28.552 28.738 0.052 0.000 0.896 125 Q HN 0.814 nan 8.270 nan 0.000 0.428 126 K N 0.514 120.953 120.400 0.066 0.000 2.207 126 K HA 0.489 4.674 4.320 -0.225 0.000 0.255 126 K C -0.723 175.928 176.600 0.084 0.000 0.941 126 K CA -0.485 55.841 56.287 0.065 0.000 0.825 126 K CB 1.754 34.294 32.500 0.066 0.000 1.119 126 K HN -0.220 nan 8.250 nan 0.000 0.430 127 E N 1.861 122.102 120.200 0.069 0.000 2.259 127 E HA 0.032 4.247 4.350 -0.225 0.000 0.281 127 E C -0.903 175.764 176.600 0.110 0.000 1.027 127 E CA -0.534 55.915 56.400 0.082 0.000 0.838 127 E CB 0.650 30.376 29.700 0.043 0.000 1.066 127 E HN 0.443 nan 8.360 nan 0.000 0.401 128 H N 2.099 121.195 119.070 0.043 0.000 2.652 128 H HA -0.013 4.408 4.556 -0.225 0.000 0.349 128 H C -0.406 174.940 175.328 0.031 0.000 1.099 128 H CA -0.130 55.945 56.048 0.044 0.000 1.417 128 H CB 0.658 30.458 29.762 0.063 0.000 1.457 128 H HN 0.334 nan 8.280 nan 0.000 0.568 129 D N 4.304 124.462 120.400 -0.403 0.000 2.382 129 D HA -0.068 4.438 4.640 -0.225 0.000 0.259 129 D C 1.427 177.627 176.300 -0.166 0.000 1.224 129 D CA -0.035 53.822 54.000 -0.239 0.000 0.894 129 D CB 0.281 40.937 40.800 -0.241 0.000 1.127 129 D HN 0.703 nan 8.370 nan 0.000 0.487 130 I N 1.275 121.820 120.570 -0.042 0.000 3.444 130 I HA -0.078 3.958 4.170 -0.225 0.000 0.287 130 I C 1.275 177.393 176.117 0.003 0.000 1.302 130 I CA 0.275 61.583 61.300 0.014 0.000 1.368 130 I CB -0.141 37.874 38.000 0.025 0.000 1.048 130 I HN 0.154 nan 8.210 nan 0.000 0.487 131 S N -0.349 115.335 115.700 -0.025 0.000 2.556 131 S HA 0.276 4.612 4.470 -0.225 0.000 0.216 131 S C 0.627 175.218 174.600 -0.017 0.000 0.970 131 S CA -0.492 57.699 58.200 -0.016 0.000 0.912 131 S CB -0.053 63.135 63.200 -0.021 0.000 0.790 131 S HN 0.464 nan 8.310 nan 0.000 0.504 132 K N 0.532 120.912 120.400 -0.033 0.000 2.280 132 K HA 0.474 4.659 4.320 -0.225 0.000 0.234 132 K C -0.529 176.102 176.600 0.052 0.000 1.028 132 K CA -1.089 55.188 56.287 -0.018 0.000 0.882 132 K CB 0.587 33.037 32.500 -0.084 0.000 1.194 132 K HN 0.031 nan 8.250 nan 0.000 0.458 133 L N 2.960 124.229 121.223 0.077 0.000 2.514 133 L HA -0.039 4.166 4.340 -0.225 0.000 0.280 133 L C 0.962 177.967 176.870 0.224 0.000 1.223 133 L CA 0.737 55.644 54.840 0.112 0.000 0.864 133 L CB -0.138 41.972 42.059 0.085 0.000 1.118 133 L HN 0.752 nan 8.230 nan 0.000 0.494 134 E N 3.638 123.936 120.200 0.163 0.000 2.392 134 E HA 0.071 4.286 4.350 -0.225 0.000 0.259 134 E C -0.498 176.127 176.600 0.042 0.000 1.108 134 E CA -0.486 55.994 56.400 0.135 0.000 0.916 134 E CB 0.663 30.410 29.700 0.079 0.000 0.989 134 E HN 0.475 nan 8.360 nan 0.000 0.432 135 E N 1.499 121.608 120.200 -0.152 0.000 2.384 135 E HA 0.091 4.306 4.350 -0.225 0.000 0.266 135 E C -0.165 176.407 176.600 -0.048 0.000 1.012 135 E CA -0.054 56.264 56.400 -0.138 0.000 0.901 135 E CB 0.675 30.224 29.700 -0.252 0.000 0.967 135 E HN 0.250 nan 8.360 nan 0.000 0.435 136 R N 2.125 122.606 120.500 -0.032 0.000 2.594 136 R HA 0.302 4.507 4.340 -0.225 0.000 0.272 136 R C -0.088 176.187 176.300 -0.042 0.000 1.074 136 R CA -0.043 56.046 56.100 -0.019 0.000 1.105 136 R CB 0.545 30.840 30.300 -0.009 0.000 1.008 136 R HN 0.378 nan 8.270 nan 0.000 0.472 137 I N 1.928 122.484 120.570 -0.023 0.000 2.619 137 I HA 0.152 4.187 4.170 -0.225 0.000 0.292 137 I C -0.148 175.961 176.117 -0.013 0.000 1.100 137 I CA -0.930 60.351 61.300 -0.032 0.000 1.043 137 I CB 1.960 39.957 38.000 -0.004 0.000 1.239 137 I HN 0.494 nan 8.210 nan 0.000 0.420 138 E N 7.086 127.276 120.200 -0.017 0.000 2.415 138 E HA 0.070 4.285 4.350 -0.225 0.000 0.263 138 E C -1.485 175.113 176.600 -0.004 0.000 0.995 138 E CA -1.469 54.925 56.400 -0.010 0.000 0.915 138 E CB 0.656 30.350 29.700 -0.010 0.000 0.951 138 E HN 0.320 nan 8.360 nan 0.000 0.449 139 P HA -0.185 nan 4.420 nan 0.000 0.217 139 P C 0.524 177.822 177.300 -0.003 0.000 1.148 139 P CA 1.327 64.423 63.100 -0.006 0.000 0.828 139 P CB 0.473 32.167 31.700 -0.011 0.000 0.783 140 E N -0.186 120.013 120.200 -0.002 0.000 2.106 140 E HA -0.088 4.127 4.350 -0.225 0.000 0.192 140 E C 2.176 178.779 176.600 0.004 0.000 0.984 140 E CA 0.769 57.169 56.400 -0.000 0.000 0.806 140 E CB -1.113 28.585 29.700 -0.004 0.000 0.750 140 E HN 0.074 nan 8.360 nan 0.000 0.458 141 V N 1.038 120.954 119.914 0.003 0.000 2.358 141 V HA -0.235 3.750 4.120 -0.225 0.000 0.246 141 V C 2.234 178.344 176.094 0.026 0.000 1.047 141 V CA 1.732 64.036 62.300 0.007 0.000 1.035 141 V CB -0.799 31.023 31.823 -0.000 0.000 0.658 141 V HN 0.362 nan 8.190 nan 0.000 0.452 142 A N -0.367 122.473 122.820 0.033 0.000 1.908 142 A HA -0.306 3.879 4.320 -0.225 0.000 0.218 142 A C 2.178 179.806 177.584 0.074 0.000 1.181 142 A CA 2.232 54.301 52.037 0.054 0.000 0.627 142 A CB -0.544 18.475 19.000 0.033 0.000 0.818 142 A HN 0.531 nan 8.150 nan 0.000 0.445 143 Q N 0.110 119.942 119.800 0.054 0.000 2.079 143 Q HA -0.153 4.052 4.340 -0.225 0.000 0.200 143 Q C 1.813 177.884 176.000 0.118 0.000 0.974 143 Q CA 2.206 58.064 55.803 0.091 0.000 0.840 143 Q CB -0.370 28.395 28.738 0.045 0.000 0.898 143 Q HN 0.760 nan 8.270 nan 0.000 0.430 144 E N -1.032 119.199 120.200 0.051 0.000 2.077 144 E HA -0.138 4.078 4.350 -0.225 0.000 0.193 144 E C 1.964 178.563 176.600 -0.002 0.000 0.989 144 E CA 1.363 57.769 56.400 0.010 0.000 0.800 144 E CB 0.025 29.711 29.700 -0.024 0.000 0.746 144 E HN 0.190 nan 8.360 nan 0.000 0.452 145 V N 1.115 121.040 119.914 0.018 0.000 2.295 145 V HA -0.247 3.738 4.120 -0.225 0.000 0.246 145 V C 2.023 178.115 176.094 -0.004 0.000 1.049 145 V CA 1.751 64.043 62.300 -0.013 0.000 1.024 145 V CB -0.515 31.318 31.823 0.016 0.000 0.648 145 V HN 0.258 nan 8.190 nan 0.000 0.447 146 F N 1.329 121.243 119.950 -0.060 0.000 2.126 146 F HA -0.232 4.161 4.527 -0.224 0.000 0.299 146 F C 2.468 178.233 175.800 -0.059 0.000 1.096 146 F CA 2.315 60.282 58.000 -0.056 0.000 1.255 146 F CB -0.387 38.590 39.000 -0.038 0.000 0.997 146 F HN 0.260 nan 8.300 nan 0.000 0.479 147 E N 0.315 120.428 120.200 -0.146 0.000 2.097 147 E HA -0.239 3.976 4.350 -0.225 0.000 0.196 147 E C 2.144 178.581 176.600 -0.272 0.000 1.000 147 E CA 1.925 58.188 56.400 -0.228 0.000 0.804 147 E CB -0.329 29.328 29.700 -0.071 0.000 0.740 147 E HN 0.560 nan 8.360 nan 0.000 0.454 148 L N 0.130 121.227 121.223 -0.209 0.000 2.418 148 L HA -0.015 4.191 4.340 -0.225 0.000 0.218 148 L C 1.858 178.594 176.870 -0.223 0.000 1.125 148 L CA 0.414 55.141 54.840 -0.188 0.000 0.835 148 L CB -0.066 41.899 42.059 -0.156 0.000 0.953 148 L HN 0.069 nan 8.230 nan 0.000 0.454 149 D N 0.493 120.727 120.400 -0.276 0.000 2.363 149 D HA -0.067 4.438 4.640 -0.225 0.000 0.220 149 D C 2.079 178.201 176.300 -0.295 0.000 0.994 149 D CA 0.488 54.336 54.000 -0.253 0.000 0.890 149 D CB 0.232 40.919 40.800 -0.188 0.000 0.906 149 D HN 0.094 nan 8.370 nan 0.000 0.530 150 R N -0.546 119.700 120.500 -0.424 0.000 2.280 150 R HA 0.043 4.248 4.340 -0.225 0.000 0.207 150 R C 0.810 176.979 176.300 -0.218 0.000 1.043 150 R CA -0.075 55.787 56.100 -0.397 0.000 1.006 150 R CB -0.500 29.508 30.300 -0.486 0.000 0.885 150 R HN 0.172 nan 8.270 nan 0.000 0.467 151 C N 2.067 121.265 119.300 -0.171 0.000 2.538 151 C HA -0.001 4.324 4.460 -0.225 0.000 0.408 151 C C 1.825 176.739 174.990 -0.128 0.000 1.421 151 C CA -0.351 58.598 59.018 -0.116 0.000 1.642 151 C CB -0.658 27.041 27.740 -0.067 0.000 2.553 151 C HN 0.585 nan 8.230 nan 0.000 0.604 152 I N 1.384 121.872 120.570 -0.136 0.000 3.891 152 I HA 0.320 4.355 4.170 -0.225 0.000 0.331 152 I C 0.732 176.685 176.117 -0.272 0.000 1.406 152 I CA -0.092 61.111 61.300 -0.161 0.000 1.139 152 I CB -0.704 37.223 38.000 -0.121 0.000 1.056 152 I HN 0.801 nan 8.210 nan 0.000 0.399 153 E N 1.027 120.993 120.200 -0.391 0.000 2.238 153 E HA -0.273 3.942 4.350 -0.225 0.000 0.219 153 E C 1.345 177.474 176.600 -0.784 0.000 1.275 153 E CA 0.550 56.356 56.400 -0.990 0.000 0.714 153 E CB -1.433 27.535 29.700 -1.221 0.000 1.154 153 E HN 0.938 nan 8.360 nan 0.000 0.363 154 C N -2.435 116.684 119.300 -0.302 0.000 2.468 154 C HA 0.346 4.671 4.460 -0.225 0.000 0.277 154 C C 2.030 177.028 174.990 0.013 0.000 1.400 154 C CA 0.364 59.302 59.018 -0.135 0.000 1.770 154 C CB -0.583 27.118 27.740 -0.066 0.000 1.905 154 C HN 0.927 nan 8.230 nan 0.000 0.519 155 G N -0.496 108.468 108.800 0.274 0.000 2.176 155 G HA2 -0.329 3.497 3.960 -0.225 0.000 0.253 155 G HA3 -0.329 3.497 3.960 -0.225 0.000 0.253 155 G C 0.762 175.865 174.900 0.338 0.000 0.979 155 G CA 0.448 45.852 45.100 0.507 0.000 0.641 155 G HN 0.606 nan 8.290 nan 0.000 0.530 156 C N 0.456 119.864 119.300 0.181 0.000 2.425 156 C HA -0.097 4.228 4.460 -0.225 0.000 0.277 156 C C 3.235 178.291 174.990 0.110 0.000 1.280 156 C CA 1.830 60.920 59.018 0.121 0.000 1.744 156 C CB -1.572 26.207 27.740 0.066 0.000 1.989 156 C HN 1.117 nan 8.230 nan 0.000 0.491 157 C N -0.295 119.077 119.300 0.121 0.000 2.481 157 C HA 0.117 4.442 4.460 -0.225 0.000 0.275 157 C C 2.314 177.338 174.990 0.058 0.000 1.419 157 C CA 0.255 59.327 59.018 0.090 0.000 1.773 157 C CB -1.526 26.274 27.740 0.101 0.000 1.862 157 C HN 0.505 nan 8.230 nan 0.000 0.530 158 I N 2.262 122.859 120.570 0.045 0.000 2.339 158 I HA 0.028 4.064 4.170 -0.225 0.000 0.245 158 I C 2.941 178.943 176.117 -0.192 0.000 1.096 158 I CA 1.678 62.877 61.300 -0.168 0.000 1.408 158 I CB -1.675 36.070 38.000 -0.425 0.000 1.092 158 I HN 0.361 nan 8.210 nan 0.000 0.423 159 A N 0.762 123.553 122.820 -0.050 0.000 2.014 159 A HA 0.070 4.256 4.320 -0.225 0.000 0.218 159 A C 2.406 179.975 177.584 -0.025 0.000 1.163 159 A CA 1.425 53.436 52.037 -0.043 0.000 0.652 159 A CB -0.495 18.561 19.000 0.094 0.000 0.808 159 A HN 0.374 nan 8.150 nan 0.000 0.449 160 A N -1.604 121.220 122.820 0.007 0.000 2.119 160 A HA 0.063 4.249 4.320 -0.225 0.000 0.216 160 A C 1.286 178.874 177.584 0.008 0.000 1.152 160 A CA 0.744 52.790 52.037 0.015 0.000 0.708 160 A CB -0.904 18.116 19.000 0.034 0.000 0.805 160 A HN 0.583 nan 8.150 nan 0.000 0.460 161 C N 1.076 120.377 119.300 0.001 0.000 2.416 161 C HA 0.492 4.817 4.460 -0.225 0.000 0.355 161 C C 2.058 177.039 174.990 -0.015 0.000 1.211 161 C CA -0.380 58.649 59.018 0.018 0.000 1.699 161 C CB -0.973 26.814 27.740 0.079 0.000 2.310 161 C HN 0.576 nan 8.230 nan 0.000 0.539 162 G N 4.285 113.071 108.800 -0.024 0.000 2.450 162 G HA2 -0.179 3.646 3.960 -0.225 0.000 0.220 162 G HA3 -0.179 3.646 3.960 -0.225 0.000 0.220 162 G C 1.490 176.352 174.900 -0.064 0.000 1.130 162 G CA 1.581 46.655 45.100 -0.043 0.000 0.760 162 G HN 0.715 nan 8.290 nan 0.000 0.557 163 T N 0.532 115.033 114.554 -0.088 0.000 2.708 163 T HA -0.052 4.164 4.350 -0.225 0.000 0.266 163 T C 2.338 176.983 174.700 -0.091 0.000 1.037 163 T CA 1.182 63.178 62.100 -0.174 0.000 1.146 163 T CB -0.110 68.509 68.868 -0.416 0.000 0.865 163 T HN 0.154 nan 8.240 nan 0.000 0.435 164 K N 0.655 121.079 120.400 0.040 0.000 2.057 164 K HA 0.033 4.218 4.320 -0.225 0.000 0.207 164 K C 2.303 178.865 176.600 -0.064 0.000 1.049 164 K CA 1.009 57.339 56.287 0.072 0.000 0.931 164 K CB -0.482 32.014 32.500 -0.006 0.000 0.714 164 K HN 0.371 nan 8.250 nan 0.000 0.440 165 I N 0.762 121.278 120.570 -0.090 0.000 2.208 165 I HA -0.328 3.707 4.170 -0.225 0.000 0.245 165 I C 2.454 178.528 176.117 -0.071 0.000 1.097 165 I CA 1.365 62.604 61.300 -0.101 0.000 1.363 165 I CB -0.138 37.812 38.000 -0.084 0.000 1.051 165 I HN 0.204 nan 8.210 nan 0.000 0.413 166 M N -0.466 119.099 119.600 -0.058 0.000 2.193 166 M HA -0.032 4.313 4.480 -0.225 0.000 0.265 166 M C 0.488 176.767 176.300 -0.035 0.000 1.071 166 M CA 1.293 56.565 55.300 -0.047 0.000 1.140 166 M CB 0.089 32.657 32.600 -0.053 0.000 1.369 166 M HN 0.009 nan 8.290 nan 0.000 0.423 167 R N 1.234 121.717 120.500 -0.028 0.000 2.352 167 R HA 0.107 4.312 4.340 -0.225 0.000 0.304 167 R C 0.627 176.955 176.300 0.046 0.000 1.104 167 R CA -0.136 55.966 56.100 0.004 0.000 0.991 167 R CB 0.513 30.808 30.300 -0.008 0.000 1.140 167 R HN 0.306 nan 8.270 nan 0.000 0.540 168 E N 1.216 121.430 120.200 0.022 0.000 2.267 168 E HA -0.227 3.988 4.350 -0.225 0.000 0.197 168 E C 0.044 176.697 176.600 0.088 0.000 0.998 168 E CA 1.208 57.619 56.400 0.019 0.000 0.830 168 E CB 0.160 29.860 29.700 -0.001 0.000 0.751 168 E HN 0.400 nan 8.360 nan 0.000 0.491 169 D N 0.299 120.764 120.400 0.108 0.000 2.349 169 D HA -0.012 4.493 4.640 -0.225 0.000 0.224 169 D C -0.054 176.350 176.300 0.172 0.000 1.029 169 D CA 0.129 54.203 54.000 0.124 0.000 0.879 169 D CB -0.290 40.563 40.800 0.088 0.000 0.906 169 D HN 0.142 nan 8.370 nan 0.000 0.528 170 F N 1.535 121.501 119.950 0.027 0.000 2.578 170 F HA -0.053 4.339 4.527 -0.226 0.000 0.376 170 F C 1.407 177.256 175.800 0.081 0.000 1.085 170 F CA -0.391 57.622 58.000 0.022 0.000 1.260 170 F CB 0.944 39.936 39.000 -0.013 0.000 1.095 170 F HN -0.280 nan 8.300 nan 0.000 0.573 171 V N 6.546 126.184 119.914 -0.460 0.000 2.759 171 V HA 0.092 4.077 4.120 -0.225 0.000 0.256 171 V C 1.127 176.939 176.094 -0.469 0.000 1.080 171 V CA 1.484 63.560 62.300 -0.372 0.000 1.101 171 V CB -1.324 30.325 31.823 -0.290 0.000 0.698 171 V HN 1.436 nan 8.190 nan 0.000 0.477 172 G N -1.792 106.235 108.800 -1.287 0.000 2.758 172 G HA2 0.036 3.862 3.960 -0.225 0.000 0.686 172 G HA3 0.036 3.862 3.960 -0.225 0.000 0.686 172 G C 0.523 175.217 174.900 -0.343 0.000 1.389 172 G CA -0.314 44.358 45.100 -0.713 0.000 0.845 172 G HN 1.149 nan 8.290 nan 0.000 0.572 173 A N 0.445 123.217 122.820 -0.079 0.000 1.908 173 A HA 0.254 4.439 4.320 -0.225 0.000 0.218 173 A C 2.983 180.595 177.584 0.048 0.000 1.181 173 A CA 3.460 55.514 52.037 0.029 0.000 0.627 173 A CB -0.885 18.168 19.000 0.089 0.000 0.818 173 A HN 2.527 nan 8.150 nan 0.000 0.445 174 A N -0.617 122.271 122.820 0.113 0.000 1.933 174 A HA 0.123 4.308 4.320 -0.225 0.000 0.218 174 A C 2.358 180.023 177.584 0.136 0.000 1.175 174 A CA 1.904 54.062 52.037 0.202 0.000 0.628 174 A CB -1.230 18.050 19.000 0.468 0.000 0.814 174 A HN 0.714 nan 8.150 nan 0.000 0.444 175 G N -0.325 108.512 108.800 0.061 0.000 2.403 175 G HA2 -0.071 3.754 3.960 -0.225 0.000 0.216 175 G HA3 -0.071 3.754 3.960 -0.225 0.000 0.216 175 G C 1.524 176.398 174.900 -0.042 0.000 1.154 175 G CA 0.889 45.978 45.100 -0.019 0.000 0.784 175 G HN 0.430 nan 8.290 nan 0.000 0.538 176 L N 0.622 121.808 121.223 -0.061 0.000 2.093 176 L HA -0.075 4.131 4.340 -0.225 0.000 0.208 176 L C 2.699 179.554 176.870 -0.025 0.000 1.085 176 L CA 1.106 55.913 54.840 -0.055 0.000 0.755 176 L CB -0.461 41.574 42.059 -0.040 0.000 0.904 176 L HN 0.291 nan 8.230 nan 0.000 0.435 177 N N 0.723 119.424 118.700 0.001 0.000 2.166 177 N HA -0.240 4.366 4.740 -0.225 0.000 0.186 177 N C 2.083 177.583 175.510 -0.018 0.000 1.019 177 N CA 1.133 54.181 53.050 -0.004 0.000 0.856 177 N CB 0.132 38.625 38.487 0.011 0.000 0.993 177 N HN 0.108 nan 8.380 nan 0.000 0.426 178 R N 0.932 121.443 120.500 0.018 0.000 2.096 178 R HA 0.009 4.214 4.340 -0.225 0.000 0.235 178 R C 2.182 178.542 176.300 0.101 0.000 1.127 178 R CA 0.943 57.079 56.100 0.060 0.000 0.968 178 R CB -0.762 29.610 30.300 0.120 0.000 0.861 178 R HN 0.078 nan 8.270 nan 0.000 0.440 179 V N -0.464 119.466 119.914 0.027 0.000 2.295 179 V HA -0.215 3.771 4.120 -0.225 0.000 0.246 179 V C 2.228 178.215 176.094 -0.177 0.000 1.049 179 V CA 1.805 64.075 62.300 -0.051 0.000 1.024 179 V CB -0.322 31.423 31.823 -0.130 0.000 0.648 179 V HN 0.166 nan 8.190 nan 0.000 0.447 180 V N 0.328 120.167 119.914 -0.125 0.000 2.407 180 V HA -0.231 3.754 4.120 -0.225 0.000 0.248 180 V C 2.629 178.654 176.094 -0.115 0.000 1.055 180 V CA 2.087 64.325 62.300 -0.104 0.000 1.049 180 V CB -0.929 30.875 31.823 -0.032 0.000 0.662 180 V HN 0.498 nan 8.190 nan 0.000 0.455 181 R N -0.318 120.098 120.500 -0.141 0.000 2.127 181 R HA -0.187 4.018 4.340 -0.225 0.000 0.238 181 R C 2.082 178.188 176.300 -0.323 0.000 1.134 181 R CA 2.034 57.981 56.100 -0.254 0.000 0.975 181 R CB -0.395 29.694 30.300 -0.352 0.000 0.865 181 R HN 0.480 nan 8.270 nan 0.000 0.447 182 F N -0.153 119.780 119.950 -0.028 0.000 2.387 182 F HA 0.095 4.487 4.527 -0.225 0.000 0.294 182 F C 2.475 178.312 175.800 0.062 0.000 1.093 182 F CA 0.638 58.668 58.000 0.049 0.000 1.420 182 F CB -0.423 38.636 39.000 0.098 0.000 1.086 182 F HN -0.057 nan 8.300 nan 0.000 0.531 183 M N 0.731 120.352 119.600 0.035 0.000 2.108 183 M HA -0.183 4.162 4.480 -0.225 0.000 0.261 183 M C 1.893 178.239 176.300 0.077 0.000 1.066 183 M CA 1.918 57.195 55.300 -0.039 0.000 1.107 183 M CB -0.338 32.088 32.600 -0.290 0.000 1.356 183 M HN 0.287 nan 8.290 nan 0.000 0.406 184 I N -2.589 117.997 120.570 0.026 0.000 3.684 184 I HA 0.135 4.171 4.170 -0.225 0.000 0.304 184 I C 0.058 176.197 176.117 0.037 0.000 1.278 184 I CA -0.178 61.133 61.300 0.018 0.000 1.272 184 I CB -0.440 37.529 38.000 -0.052 0.000 1.029 184 I HN 0.003 nan 8.210 nan 0.000 0.458 185 D N 2.886 123.336 120.400 0.082 0.000 2.313 185 D HA 0.226 4.731 4.640 -0.225 0.000 0.239 185 D C -1.661 174.724 176.300 0.142 0.000 1.142 185 D CA -2.125 51.952 54.000 0.128 0.000 0.847 185 D CB 1.959 42.866 40.800 0.178 0.000 1.082 185 D HN -0.013 nan 8.370 nan 0.000 0.480 186 P HA -0.102 nan 4.420 nan 0.000 0.221 186 P C 0.461 177.740 177.300 -0.035 0.000 1.145 186 P CA 1.125 64.206 63.100 -0.032 0.000 0.795 186 P CB 0.201 31.816 31.700 -0.142 0.000 0.775 187 H N -2.129 116.995 119.070 0.089 0.000 2.462 187 H HA 0.013 4.435 4.556 -0.224 0.000 0.292 187 H C 0.907 176.321 175.328 0.143 0.000 1.049 187 H CA 0.679 56.787 56.048 0.100 0.000 1.334 187 H CB -0.334 29.493 29.762 0.109 0.000 1.404 187 H HN 0.123 nan 8.280 nan 0.000 0.544 188 D N 1.028 121.610 120.400 0.304 0.000 2.249 188 D HA -0.012 4.494 4.640 -0.225 0.000 0.246 188 D C 0.135 176.546 176.300 0.185 0.000 1.114 188 D CA -0.030 54.135 54.000 0.275 0.000 0.854 188 D CB 0.985 42.001 40.800 0.360 0.000 1.132 188 D HN 0.441 nan 8.370 nan 0.000 0.461 189 E N 2.469 122.755 120.200 0.143 0.000 2.479 189 E HA 0.046 4.261 4.350 -0.225 0.000 0.193 189 E C 0.299 176.916 176.600 0.028 0.000 1.049 189 E CA -0.135 56.318 56.400 0.088 0.000 0.870 189 E CB 0.598 30.348 29.700 0.084 0.000 0.944 189 E HN 0.206 nan 8.360 nan 0.000 0.492 190 R N 1.796 122.268 120.500 -0.046 0.000 2.679 190 R HA 0.058 4.263 4.340 -0.225 0.000 0.268 190 R C 0.665 176.908 176.300 -0.094 0.000 1.044 190 R CA 0.437 56.393 56.100 -0.240 0.000 1.105 190 R CB 0.502 30.357 30.300 -0.741 0.000 0.989 190 R HN 0.077 nan 8.270 nan 0.000 0.447 191 T N -1.888 112.600 114.554 -0.109 0.000 2.910 191 T HA 0.146 4.361 4.350 -0.225 0.000 0.279 191 T C 0.607 175.369 174.700 0.103 0.000 0.989 191 T CA -0.996 61.122 62.100 0.029 0.000 0.968 191 T CB 0.993 69.869 68.868 0.012 0.000 1.135 191 T HN 0.360 nan 8.240 nan 0.000 0.562 192 D N 0.483 120.980 120.400 0.163 0.000 2.149 192 D HA -0.106 4.399 4.640 -0.225 0.000 0.198 192 D C 2.163 178.569 176.300 0.177 0.000 0.990 192 D CA 1.153 55.282 54.000 0.214 0.000 0.839 192 D CB -0.040 40.832 40.800 0.120 0.000 0.948 192 D HN 0.720 nan 8.370 nan 0.000 0.460 193 E N 1.038 121.290 120.200 0.087 0.000 2.110 193 E HA -0.163 4.053 4.350 -0.225 0.000 0.193 193 E C 1.383 178.021 176.600 0.063 0.000 0.988 193 E CA 0.798 57.241 56.400 0.071 0.000 0.804 193 E CB -0.425 29.282 29.700 0.011 0.000 0.745 193 E HN 0.376 nan 8.360 nan 0.000 0.458 194 D N 0.629 120.997 120.400 -0.055 0.000 2.097 194 D HA -0.140 4.365 4.640 -0.225 0.000 0.195 194 D C 1.974 178.162 176.300 -0.187 0.000 0.989 194 D CA 1.035 54.926 54.000 -0.181 0.000 0.827 194 D CB -0.428 40.142 40.800 -0.383 0.000 0.966 194 D HN 0.248 nan 8.370 nan 0.000 0.456 195 Y N -0.136 120.153 120.300 -0.018 0.000 2.274 195 Y HA -0.198 4.217 4.550 -0.225 0.000 0.290 195 Y C 2.286 178.175 175.900 -0.019 0.000 1.145 195 Y CA 0.535 58.608 58.100 -0.045 0.000 1.203 195 Y CB -0.787 37.650 38.460 -0.038 0.000 0.984 195 Y HN 0.071 nan 8.280 nan 0.000 0.533 196 Y N 1.281 121.635 120.300 0.091 0.000 2.224 196 Y HA -0.209 4.207 4.550 -0.224 0.000 0.289 196 Y C 2.072 177.996 175.900 0.040 0.000 1.146 196 Y CA 1.573 59.711 58.100 0.063 0.000 1.182 196 Y CB -0.076 38.428 38.460 0.074 0.000 0.983 196 Y HN 0.012 nan 8.280 nan 0.000 0.524 197 E N 0.161 120.466 120.200 0.176 0.000 2.333 197 E HA -0.141 4.074 4.350 -0.225 0.000 0.198 197 E C 2.105 178.696 176.600 -0.015 0.000 1.007 197 E CA 1.008 57.465 56.400 0.094 0.000 0.845 197 E CB -0.185 29.554 29.700 0.064 0.000 0.766 197 E HN 0.562 nan 8.360 nan 0.000 0.507 198 L N -0.236 120.958 121.223 -0.048 0.000 2.130 198 L HA 0.002 4.207 4.340 -0.225 0.000 0.200 198 L C 1.631 178.436 176.870 -0.109 0.000 1.075 198 L CA 0.617 55.414 54.840 -0.072 0.000 0.768 198 L CB -0.114 41.908 42.059 -0.061 0.000 0.933 198 L HN 0.119 nan 8.230 nan 0.000 0.451 199 I N -3.214 117.264 120.570 -0.154 0.000 3.947 199 I HA 0.344 4.379 4.170 -0.225 0.000 0.327 199 I C 0.924 176.812 176.117 -0.382 0.000 1.519 199 I CA -0.419 60.753 61.300 -0.213 0.000 1.122 199 I CB -0.175 37.716 38.000 -0.182 0.000 1.146 199 I HN -0.067 nan 8.210 nan 0.000 0.442 200 G N 1.748 110.206 108.800 -0.571 0.000 3.541 200 G HA2 0.483 4.309 3.960 -0.225 0.000 0.253 200 G HA3 0.483 4.309 3.960 -0.225 0.000 0.253 200 G C -0.611 174.051 174.900 -0.397 0.000 1.017 200 G CA 0.089 44.579 45.100 -1.016 0.000 1.832 200 G HN 0.562 nan 8.290 nan 0.000 0.649 201 D N -2.322 118.032 120.400 -0.077 0.000 2.759 201 D HA 0.156 4.661 4.640 -0.225 0.000 0.321 201 D C 0.124 176.546 176.300 0.204 0.000 1.267 201 D CA -0.774 53.309 54.000 0.139 0.000 0.933 201 D CB 0.295 41.123 40.800 0.046 0.000 1.431 201 D HN -0.157 nan 8.370 nan 0.000 0.504 202 D N -0.713 119.791 120.400 0.173 0.000 2.350 202 D HA -0.045 4.460 4.640 -0.225 0.000 0.216 202 D C 0.188 176.570 176.300 0.135 0.000 0.968 202 D CA 0.756 54.848 54.000 0.153 0.000 0.894 202 D CB 0.100 40.958 40.800 0.097 0.000 0.909 202 D HN 0.344 nan 8.370 nan 0.000 0.520 203 D N -0.195 120.282 120.400 0.128 0.000 2.360 203 D HA 0.080 4.585 4.640 -0.225 0.000 0.210 203 D C 1.378 177.803 176.300 0.209 0.000 1.047 203 D CA 0.180 54.284 54.000 0.173 0.000 0.854 203 D CB 0.811 41.671 40.800 0.100 0.000 0.936 203 D HN 0.128 nan 8.370 nan 0.000 0.514 204 G N 0.281 109.150 108.800 0.116 0.000 3.134 204 G HA2 0.134 3.959 3.960 -0.225 0.000 0.158 204 G HA3 0.134 3.959 3.960 -0.225 0.000 0.158 204 G C 1.067 176.000 174.900 0.055 0.000 1.334 204 G CA -0.038 45.069 45.100 0.012 0.000 1.001 204 G HN 0.022 nan 8.290 nan 0.000 0.600 205 V N -0.173 119.613 119.914 -0.214 0.000 2.469 205 V HA -0.099 3.887 4.120 -0.225 0.000 0.251 205 V C 2.459 178.425 176.094 -0.212 0.000 1.064 205 V CA 1.827 63.973 62.300 -0.258 0.000 1.066 205 V CB -0.668 30.858 31.823 -0.495 0.000 0.667 205 V HN 0.410 nan 8.190 nan 0.000 0.461 206 F N 0.893 120.873 119.950 0.050 0.000 2.802 206 F HA 0.241 4.633 4.527 -0.225 0.000 0.300 206 F C 2.137 177.935 175.800 -0.003 0.000 1.168 206 F CA 0.625 58.638 58.000 0.022 0.000 1.433 206 F CB -1.086 37.920 39.000 0.010 0.000 1.115 206 F HN 0.247 nan 8.300 nan 0.000 0.582 207 G N -1.474 107.399 108.800 0.121 0.000 2.838 207 G HA2 -0.089 3.736 3.960 -0.225 0.000 0.210 207 G HA3 -0.089 3.736 3.960 -0.225 0.000 0.210 207 G C 0.382 175.054 174.900 -0.379 0.000 1.153 207 G CA 0.014 45.067 45.100 -0.077 0.000 0.778 207 G HN 0.342 nan 8.290 nan 0.000 0.539 208 C N 1.389 120.589 119.300 -0.167 0.000 2.632 208 C HA 0.482 4.807 4.460 -0.225 0.000 0.415 208 C C 1.628 176.544 174.990 -0.124 0.000 1.332 208 C CA -0.299 58.613 59.018 -0.177 0.000 1.874 208 C CB -0.435 27.382 27.740 0.128 0.000 2.596 208 C HN 0.459 nan 8.230 nan 0.000 0.590 209 M N 3.937 123.443 119.600 -0.156 0.000 2.419 209 M HA 0.083 4.428 4.480 -0.225 0.000 0.252 209 M C 1.008 177.283 176.300 -0.041 0.000 1.143 209 M CA 0.146 55.393 55.300 -0.090 0.000 0.985 209 M CB -0.416 32.117 32.600 -0.113 0.000 1.489 209 M HN 0.889 nan 8.290 nan 0.000 0.484 210 T N 1.312 115.856 114.554 -0.016 0.000 3.882 210 T HA -0.154 4.061 4.350 -0.225 0.000 0.366 210 T C 0.818 175.518 174.700 -0.000 0.000 0.760 210 T CA 0.368 62.470 62.100 0.004 0.000 1.931 210 T CB -1.941 66.929 68.868 0.003 0.000 1.807 210 T HN 0.467 nan 8.240 nan 0.000 0.790 211 L N -0.303 120.921 121.223 0.001 0.000 2.217 211 L HA 0.162 4.367 4.340 -0.225 0.000 0.211 211 L C 1.954 178.837 176.870 0.021 0.000 1.107 211 L CA 0.964 55.806 54.840 0.003 0.000 0.783 211 L CB -0.177 41.881 42.059 -0.003 0.000 0.919 211 L HN 0.537 nan 8.230 nan 0.000 0.442 212 L N -1.377 119.869 121.223 0.039 0.000 4.625 212 L HA -0.342 3.864 4.340 -0.225 0.000 0.428 212 L C 1.804 178.728 176.870 0.090 0.000 1.129 212 L CA 0.196 55.075 54.840 0.064 0.000 0.978 212 L CB -1.660 40.416 42.059 0.028 0.000 2.043 212 L HN 0.346 nan 8.230 nan 0.000 0.847 213 A N -0.268 122.593 122.820 0.067 0.000 2.015 213 A HA -0.180 4.005 4.320 -0.225 0.000 0.219 213 A C 2.306 179.935 177.584 0.074 0.000 1.163 213 A CA 1.617 53.691 52.037 0.061 0.000 0.646 213 A CB -0.635 18.389 19.000 0.040 0.000 0.806 213 A HN 0.818 nan 8.150 nan 0.000 0.448 214 C N -1.818 117.536 119.300 0.090 0.000 2.432 214 C HA -0.136 4.189 4.460 -0.225 0.000 0.277 214 C C 2.534 177.577 174.990 0.088 0.000 1.249 214 C CA 1.404 60.476 59.018 0.090 0.000 1.725 214 C CB -1.759 26.045 27.740 0.107 0.000 2.028 214 C HN 0.737 nan 8.230 nan 0.000 0.477 215 H N 1.632 120.720 119.070 0.030 0.000 2.352 215 H HA -0.086 4.335 4.556 -0.225 0.000 0.299 215 H C 1.585 176.922 175.328 0.015 0.000 1.097 215 H CA 2.295 58.355 56.048 0.020 0.000 1.311 215 H CB -0.347 29.426 29.762 0.018 0.000 1.377 215 H HN 0.455 nan 8.280 nan 0.000 0.504 216 D N -0.476 119.984 120.400 0.101 0.000 2.347 216 D HA -0.078 4.427 4.640 -0.225 0.000 0.215 216 D C 1.838 178.137 176.300 -0.001 0.000 0.976 216 D CA 1.128 55.156 54.000 0.046 0.000 0.884 216 D CB 0.283 41.129 40.800 0.076 0.000 0.915 216 D HN 0.502 nan 8.370 nan 0.000 0.526 217 V N -2.188 117.725 119.914 -0.002 0.000 3.645 217 V HA 0.212 4.198 4.120 -0.225 0.000 0.275 217 V C 1.060 177.144 176.094 -0.017 0.000 1.356 217 V CA -0.679 61.620 62.300 -0.001 0.000 1.051 217 V CB -0.397 31.439 31.823 0.023 0.000 0.828 217 V HN 0.074 nan 8.190 nan 0.000 0.441 218 C N 5.646 124.920 119.300 -0.043 0.000 2.531 218 C HA 0.235 4.560 4.460 -0.225 0.000 0.401 218 C C 0.403 175.357 174.990 -0.059 0.000 1.473 218 C CA -0.127 58.861 59.018 -0.050 0.000 1.472 218 C CB 0.170 27.859 27.740 -0.085 0.000 2.429 218 C HN 0.590 nan 8.230 nan 0.000 0.620 219 P HA -0.102 nan 4.420 nan 0.000 0.225 219 P C 0.727 177.998 177.300 -0.049 0.000 1.148 219 P CA 1.451 64.530 63.100 -0.035 0.000 0.779 219 P CB 0.022 31.709 31.700 -0.021 0.000 0.780 220 K N -0.533 119.829 120.400 -0.064 0.000 2.358 220 K HA 0.114 4.299 4.320 -0.225 0.000 0.197 220 K C 0.302 176.848 176.600 -0.089 0.000 1.025 220 K CA -0.278 55.964 56.287 -0.076 0.000 1.104 220 K CB -0.234 32.211 32.500 -0.091 0.000 0.855 220 K HN 0.063 nan 8.250 nan 0.000 0.531 221 N N 1.448 120.084 118.700 -0.107 0.000 2.727 221 N HA -0.197 4.408 4.740 -0.225 0.000 0.249 221 N C -0.585 174.839 175.510 -0.144 0.000 1.048 221 N CA 0.459 53.421 53.050 -0.145 0.000 0.714 221 N CB -1.308 37.117 38.487 -0.102 0.000 0.959 221 N HN 0.088 nan 8.380 nan 0.000 0.544 222 L N 1.331 122.474 121.223 -0.134 0.000 2.461 222 L HA 0.170 4.375 4.340 -0.225 0.000 0.272 222 L C -1.020 175.816 176.870 -0.058 0.000 1.197 222 L CA -0.836 53.948 54.840 -0.092 0.000 0.836 222 L CB -0.082 41.934 42.059 -0.072 0.000 1.105 222 L HN 0.044 nan 8.230 nan 0.000 0.477 223 P HA 0.085 nan 4.420 nan 0.000 0.226 223 P C 0.894 178.293 177.300 0.164 0.000 1.783 223 P CA 0.083 63.264 63.100 0.135 0.000 0.980 223 P CB 0.034 31.767 31.700 0.055 0.000 1.967 224 L N -0.234 121.145 121.223 0.260 0.000 2.017 224 L HA -0.209 3.996 4.340 -0.225 0.000 0.208 224 L C 2.820 179.783 176.870 0.155 0.000 1.073 224 L CA 1.492 56.456 54.840 0.206 0.000 0.745 224 L CB -0.934 41.248 42.059 0.206 0.000 0.894 224 L HN 0.221 nan 8.230 nan 0.000 0.432 225 Q N 0.727 120.595 119.800 0.113 0.000 2.014 225 Q HA -0.251 3.954 4.340 -0.225 0.000 0.207 225 Q C 2.304 178.278 176.000 -0.043 0.000 0.993 225 Q CA 2.837 58.568 55.803 -0.119 0.000 0.850 225 Q CB -0.209 28.231 28.738 -0.496 0.000 0.916 225 Q HN 0.615 nan 8.270 nan 0.000 0.417 226 S N -0.472 115.210 115.700 -0.030 0.000 2.406 226 S HA -0.046 4.289 4.470 -0.225 0.000 0.228 226 S C 1.856 176.487 174.600 0.051 0.000 1.020 226 S CA 1.003 59.207 58.200 0.007 0.000 0.965 226 S CB -0.076 63.120 63.200 -0.006 0.000 0.798 226 S HN 0.130 nan 8.310 nan 0.000 0.488 227 K N 1.617 122.042 120.400 0.043 0.000 2.103 227 K HA 0.313 4.498 4.320 -0.225 0.000 0.204 227 K C 1.797 178.466 176.600 0.114 0.000 1.052 227 K CA 0.971 57.292 56.287 0.057 0.000 0.945 227 K CB -0.625 31.881 32.500 0.009 0.000 0.722 227 K HN 0.489 nan 8.250 nan 0.000 0.443 228 I N -0.033 120.584 120.570 0.077 0.000 2.252 228 I HA -0.229 3.806 4.170 -0.225 0.000 0.245 228 I C 2.109 178.264 176.117 0.063 0.000 1.102 228 I CA 1.109 62.447 61.300 0.063 0.000 1.385 228 I CB -0.329 37.708 38.000 0.062 0.000 1.064 228 I HN 0.111 nan 8.210 nan 0.000 0.414 229 A N 0.358 123.219 122.820 0.069 0.000 1.902 229 A HA -0.294 3.892 4.320 -0.225 0.000 0.217 229 A C 2.296 179.930 177.584 0.084 0.000 1.181 229 A CA 1.607 53.682 52.037 0.063 0.000 0.623 229 A CB -1.052 17.979 19.000 0.052 0.000 0.818 229 A HN 0.540 nan 8.150 nan 0.000 0.443 230 Y N 0.014 120.307 120.300 -0.010 0.000 2.128 230 Y HA -0.189 4.226 4.550 -0.225 0.000 0.284 230 Y C 1.999 177.888 175.900 -0.017 0.000 1.154 230 Y CA 1.983 60.076 58.100 -0.012 0.000 1.149 230 Y CB -0.397 38.050 38.460 -0.022 0.000 0.976 230 Y HN 0.240 nan 8.280 nan 0.000 0.505 231 L N 0.856 122.070 121.223 -0.014 0.000 2.046 231 L HA -0.130 4.076 4.340 -0.225 0.000 0.208 231 L C 2.615 179.403 176.870 -0.136 0.000 1.077 231 L CA 1.807 56.569 54.840 -0.131 0.000 0.747 231 L CB -0.864 41.164 42.059 -0.051 0.000 0.896 231 L HN 0.213 nan 8.230 nan 0.000 0.432 232 R N -0.772 119.687 120.500 -0.069 0.000 2.081 232 R HA -0.136 4.069 4.340 -0.225 0.000 0.235 232 R C 2.430 178.750 176.300 0.034 0.000 1.131 232 R CA 1.482 57.570 56.100 -0.019 0.000 0.960 232 R CB -0.113 30.209 30.300 0.036 0.000 0.856 232 R HN 0.380 nan 8.270 nan 0.000 0.436 233 R N 0.245 120.732 120.500 -0.022 0.000 2.081 233 R HA -0.118 4.088 4.340 -0.225 0.000 0.235 233 R C 2.244 178.516 176.300 -0.046 0.000 1.131 233 R CA 1.533 57.619 56.100 -0.022 0.000 0.960 233 R CB -0.106 30.163 30.300 -0.053 0.000 0.856 233 R HN 0.231 nan 8.270 nan 0.000 0.436 234 K N -0.203 120.108 120.400 -0.147 0.000 2.103 234 K HA -0.002 4.184 4.320 -0.225 0.000 0.204 234 K C 2.062 178.674 176.600 0.020 0.000 1.052 234 K CA 0.913 57.124 56.287 -0.126 0.000 0.945 234 K CB 0.029 32.362 32.500 -0.279 0.000 0.722 234 K HN 0.075 nan 8.250 nan 0.000 0.443 235 M N 0.521 120.164 119.600 0.070 0.000 2.254 235 M HA -0.065 4.280 4.480 -0.225 0.000 0.265 235 M C 2.224 178.810 176.300 0.476 0.000 1.066 235 M CA 0.920 56.380 55.300 0.266 0.000 1.123 235 M CB -0.571 32.067 32.600 0.063 0.000 1.388 235 M HN -0.046 nan 8.290 nan 0.000 0.425 236 V N 0.711 120.853 119.914 0.380 0.000 3.041 236 V HA -0.101 3.884 4.120 -0.225 0.000 0.260 236 V C 1.968 178.139 176.094 0.129 0.000 1.105 236 V CA 1.778 64.260 62.300 0.303 0.000 1.125 236 V CB -0.332 31.625 31.823 0.225 0.000 0.730 236 V HN 0.603 nan 8.190 nan 0.000 0.479 237 S N -1.532 114.225 115.700 0.094 0.000 2.540 237 S HA 0.211 4.546 4.470 -0.225 0.000 0.218 237 S C 0.436 175.038 174.600 0.003 0.000 0.977 237 S CA -0.228 57.990 58.200 0.030 0.000 0.918 237 S CB 0.130 63.338 63.200 0.014 0.000 0.806 237 S HN 0.170 nan 8.310 nan 0.000 0.496 238 V N 3.616 123.534 119.914 0.007 0.000 2.529 238 V HA 0.306 4.291 4.120 -0.225 0.000 0.292 238 V C 0.262 176.267 176.094 -0.148 0.000 1.028 238 V CA 0.131 62.384 62.300 -0.078 0.000 1.074 238 V CB -1.083 30.652 31.823 -0.147 0.000 0.958 238 V HN 0.722 nan 8.190 nan 0.000 0.481 239 N N 0.000 118.634 118.700 -0.109 0.000 1.763 239 N HA 0.000 4.605 4.740 -0.225 0.000 0.220 239 N CA 0.000 52.990 53.050 -0.100 0.000 0.885 239 N CB 0.000 38.404 38.487 -0.139 0.000 1.341 239 N HN 0.000 nan 8.380 nan 0.000 0.667