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 2fbe_1_C DATA FIRST_RESID 1 DATA SEQUENCE GPLGSPEFQV DXTFDVDTAN NYLIISEDLR SFRSGDLSQN RKEQAERFDT DATA SEQUENCE ALCVLGTPRF TSGRHYWEVD VGTSQVWDVG VCKESVNRQG KIELSSEHGF DATA SEQUENCE LTVGCREGKV FAASTVPXTP LWVSPQLHRV GIFLDVGXRS IAFYNVSDGC DATA SEQUENCE HIYTFIEIPV CEPWRPFFAH KRGSQDDQSI LSICSVINPS AASAPVSSE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.733 174.900 -0.279 0.000 0.946 1 G CA 0.000 44.990 45.100 -0.183 0.000 0.502 2 P HA 0.106 nan 4.420 nan 0.000 0.234 2 P C 1.450 178.524 177.300 -0.377 0.000 1.457 2 P CA 0.001 62.885 63.100 -0.361 0.000 0.891 2 P CB -0.912 30.664 31.700 -0.207 0.000 1.734 3 L N -2.094 118.868 121.223 -0.435 0.000 2.525 3 L HA -0.200 4.140 4.340 0.000 0.000 0.223 3 L C 1.645 178.219 176.870 -0.493 0.000 1.128 3 L CA 1.225 55.823 54.840 -0.404 0.000 0.790 3 L CB -2.281 39.492 42.059 -0.477 0.000 0.902 3 L HN 0.141 nan 8.230 nan 0.000 0.445 4 G N 0.655 109.101 108.800 -0.591 0.000 2.515 4 G HA2 0.068 4.028 3.960 0.000 0.000 0.293 4 G HA3 0.068 4.028 3.960 0.000 0.000 0.293 4 G C 0.691 175.278 174.900 -0.522 0.000 0.686 4 G CA 0.748 45.440 45.100 -0.680 0.000 1.463 4 G HN 0.594 nan 8.290 nan 0.000 0.310 5 S N 2.269 117.624 115.700 -0.574 0.000 2.592 5 S HA 0.405 4.875 4.470 0.000 0.000 0.243 5 S C -1.750 172.698 174.600 -0.254 0.000 1.160 5 S CA -0.793 57.210 58.200 -0.328 0.000 1.145 5 S CB 1.872 64.954 63.200 -0.197 0.000 0.909 5 S HN 0.519 nan 8.310 nan 0.000 0.487 6 P HA 0.428 nan 4.420 nan 0.000 0.285 6 P C -0.785 176.382 177.300 -0.221 0.000 1.326 6 P CA 0.081 63.068 63.100 -0.188 0.000 0.805 6 P CB 0.592 32.270 31.700 -0.036 0.000 2.055 7 E N -0.684 119.400 120.200 -0.194 0.000 2.307 7 E HA 0.367 4.717 4.350 0.000 0.000 0.280 7 E C -1.744 174.877 176.600 0.036 0.000 0.900 7 E CA -0.532 55.854 56.400 -0.023 0.000 0.790 7 E CB 0.801 30.573 29.700 0.121 0.000 1.261 7 E HN -0.012 nan 8.360 nan 0.000 0.405 8 F N 2.739 122.813 119.950 0.206 0.000 2.438 8 F HA 0.186 4.713 4.527 0.000 0.000 0.356 8 F C 0.859 176.805 175.800 0.243 0.000 1.099 8 F CA -0.598 57.556 58.000 0.257 0.000 1.185 8 F CB 1.370 40.481 39.000 0.185 0.000 1.115 8 F HN 0.498 nan 8.300 nan 0.000 0.526 9 Q N 2.745 122.832 119.800 0.478 0.000 3.223 9 Q HA 0.094 4.434 4.340 0.000 0.000 0.299 9 Q C 0.327 176.466 176.000 0.232 0.000 1.385 9 Q CA 0.005 56.001 55.803 0.322 0.000 0.942 9 Q CB -0.226 28.694 28.738 0.303 0.000 1.748 9 Q HN 0.495 nan 8.270 nan 0.000 0.523 10 V N 1.310 121.350 119.914 0.209 0.000 3.394 10 V HA 0.010 4.130 4.120 0.000 0.000 0.340 10 V C 0.265 176.403 176.094 0.074 0.000 1.174 10 V CA 0.366 62.743 62.300 0.128 0.000 1.368 10 V CB -1.604 30.286 31.823 0.112 0.000 1.111 10 V HN 0.560 nan 8.190 nan 0.000 0.420 14 F N 1.385 121.259 119.950 -0.126 0.000 2.418 14 F HA 0.392 4.919 4.527 0.000 0.000 0.341 14 F C 1.205 176.956 175.800 -0.083 0.000 1.120 14 F CA -0.352 57.560 58.000 -0.145 0.000 1.232 14 F CB 0.631 39.523 39.000 -0.181 0.000 1.175 14 F HN 0.625 nan 8.300 nan 0.000 0.569 15 D N 2.689 123.179 120.400 0.150 0.000 2.441 15 D HA 0.090 4.730 4.640 0.000 0.000 0.221 15 D C 1.138 177.474 176.300 0.060 0.000 1.156 15 D CA -0.132 53.913 54.000 0.075 0.000 0.896 15 D CB 1.067 41.907 40.800 0.067 0.000 1.028 15 D HN 0.412 nan 8.370 nan 0.000 0.509 16 V N 1.524 121.461 119.914 0.039 0.000 2.660 16 V HA -0.231 3.889 4.120 0.000 0.000 0.257 16 V C 1.279 177.377 176.094 0.007 0.000 1.088 16 V CA 1.540 63.847 62.300 0.012 0.000 1.106 16 V CB -0.439 31.389 31.823 0.008 0.000 0.686 16 V HN 0.227 nan 8.190 nan 0.000 0.481 17 D N 1.140 121.548 120.400 0.014 0.000 2.310 17 D HA -0.065 4.575 4.640 0.000 0.000 0.212 17 D C 2.245 178.558 176.300 0.022 0.000 0.965 17 D CA 1.765 55.770 54.000 0.008 0.000 0.879 17 D CB -0.053 40.748 40.800 0.002 0.000 0.921 17 D HN 0.809 nan 8.370 nan 0.000 0.510 18 T N -3.059 111.528 114.554 0.055 0.000 2.990 18 T HA 0.387 4.737 4.350 0.000 0.000 0.250 18 T C 0.954 175.752 174.700 0.164 0.000 1.041 18 T CA -0.089 62.085 62.100 0.123 0.000 1.010 18 T CB 0.068 69.056 68.868 0.200 0.000 1.003 18 T HN 0.024 nan 8.240 nan 0.000 0.499 19 A N 2.372 125.218 122.820 0.042 0.000 2.546 19 A HA 0.368 4.688 4.320 0.000 0.000 0.243 19 A C 0.396 177.971 177.584 -0.016 0.000 1.063 19 A CA -0.264 51.739 52.037 -0.057 0.000 0.757 19 A CB -0.667 18.250 19.000 -0.138 0.000 0.991 19 A HN 0.660 nan 8.150 nan 0.000 0.503 20 N N 1.580 120.259 118.700 -0.035 0.000 2.441 20 N HA -0.042 4.698 4.740 0.000 0.000 0.251 20 N C 0.775 176.256 175.510 -0.048 0.000 1.242 20 N CA 0.514 53.576 53.050 0.020 0.000 0.898 20 N CB 0.186 38.691 38.487 0.030 0.000 1.100 20 N HN 0.677 nan 8.380 nan 0.000 0.443 21 N N 0.964 119.608 118.700 -0.094 0.000 2.635 21 N HA -0.098 4.642 4.740 0.000 0.000 0.191 21 N C 0.036 175.336 175.510 -0.350 0.000 1.155 21 N CA 0.517 53.428 53.050 -0.232 0.000 0.927 21 N CB 0.027 38.327 38.487 -0.311 0.000 0.976 21 N HN 0.597 nan 8.380 nan 0.000 0.448 22 Y N -0.210 120.073 120.300 -0.029 0.000 2.449 22 Y HA 0.243 4.793 4.550 0.000 0.000 0.254 22 Y C 0.120 176.007 175.900 -0.022 0.000 1.140 22 Y CA -0.337 57.750 58.100 -0.022 0.000 1.272 22 Y CB 0.536 38.984 38.460 -0.020 0.000 1.114 22 Y HN -0.067 nan 8.280 nan 0.000 0.525 23 L N 1.607 122.854 121.223 0.041 0.000 2.326 23 L HA 0.314 4.654 4.340 0.000 0.000 0.278 23 L C -0.513 176.356 176.870 -0.001 0.000 1.092 23 L CA -0.247 54.591 54.840 -0.002 0.000 0.810 23 L CB 1.159 43.066 42.059 -0.252 0.000 1.153 23 L HN 0.021 nan 8.230 nan 0.000 0.439 24 I N 4.816 125.427 120.570 0.070 0.000 2.355 24 I HA 0.361 4.531 4.170 0.000 0.000 0.288 24 I C -0.073 176.093 176.117 0.083 0.000 0.999 24 I CA -0.430 60.904 61.300 0.057 0.000 1.163 24 I CB 1.603 39.644 38.000 0.068 0.000 1.316 24 I HN 0.528 nan 8.210 nan 0.000 0.454 25 I N 4.364 124.965 120.570 0.052 0.000 2.460 25 I HA 0.540 4.710 4.170 0.000 0.000 0.298 25 I C 0.608 176.779 176.117 0.090 0.000 0.989 25 I CA -0.280 61.076 61.300 0.094 0.000 1.173 25 I CB 1.855 39.903 38.000 0.080 0.000 1.338 25 I HN 0.625 nan 8.210 nan 0.000 0.456 26 S N 3.740 119.506 115.700 0.110 0.000 2.592 26 S HA 0.053 4.523 4.470 0.000 0.000 0.256 26 S C 0.776 175.414 174.600 0.063 0.000 1.369 26 S CA -0.014 58.233 58.200 0.077 0.000 0.984 26 S CB 0.549 63.796 63.200 0.077 0.000 0.919 26 S HN 0.834 nan 8.310 nan 0.000 0.576 27 E N 0.953 121.178 120.200 0.042 0.000 2.106 27 E HA -0.158 4.192 4.350 0.000 0.000 0.192 27 E C 1.268 177.885 176.600 0.027 0.000 0.984 27 E CA 1.332 57.750 56.400 0.030 0.000 0.806 27 E CB -0.311 29.401 29.700 0.020 0.000 0.750 27 E HN 0.909 nan 8.360 nan 0.000 0.458 28 D N 0.502 120.918 120.400 0.026 0.000 2.363 28 D HA -0.106 4.534 4.640 0.000 0.000 0.226 28 D C 0.840 177.145 176.300 0.009 0.000 1.020 28 D CA 0.206 54.213 54.000 0.012 0.000 0.892 28 D CB -0.364 40.438 40.800 0.004 0.000 0.900 28 D HN 0.189 nan 8.370 nan 0.000 0.531 29 L N -1.749 119.503 121.223 0.048 0.000 4.232 29 L HA -0.286 4.054 4.340 0.000 0.000 0.415 29 L C 0.746 177.641 176.870 0.041 0.000 1.168 29 L CA 0.582 55.472 54.840 0.082 0.000 0.966 29 L CB -1.776 40.297 42.059 0.024 0.000 2.052 29 L HN 0.174 nan 8.230 nan 0.000 0.887 30 R N -0.888 119.629 120.500 0.029 0.000 2.577 30 R HA 0.392 4.732 4.340 0.000 0.000 0.344 30 R C -0.069 176.321 176.300 0.150 0.000 1.037 30 R CA 0.161 56.189 56.100 -0.119 0.000 1.102 30 R CB 0.996 31.220 30.300 -0.127 0.000 1.313 30 R HN 0.240 nan 8.270 nan 0.000 0.561 31 S N 0.263 116.222 115.700 0.432 0.000 2.565 31 S HA 0.618 5.088 4.470 0.000 0.000 0.269 31 S C -1.429 173.342 174.600 0.285 0.000 1.153 31 S CA -0.867 57.535 58.200 0.337 0.000 0.835 31 S CB 1.897 65.161 63.200 0.106 0.000 1.122 31 S HN 0.258 nan 8.310 nan 0.000 0.462 32 F N -0.063 119.854 119.950 -0.056 0.000 2.688 32 F HA 0.815 5.342 4.527 0.000 0.000 0.308 32 F C -1.237 174.512 175.800 -0.085 0.000 1.117 32 F CA -1.068 56.842 58.000 -0.149 0.000 0.976 32 F CB 0.992 39.750 39.000 -0.403 0.000 1.291 32 F HN 0.703 nan 8.300 nan 0.000 0.439 33 R N 1.219 121.856 120.500 0.228 0.000 2.888 33 R HA 0.869 5.209 4.340 0.000 0.000 0.266 33 R C -1.584 174.924 176.300 0.346 0.000 1.020 33 R CA -1.121 55.104 56.100 0.208 0.000 0.963 33 R CB 1.914 32.274 30.300 0.100 0.000 1.197 33 R HN 0.570 nan 8.270 nan 0.000 0.481 34 S N 0.385 116.268 115.700 0.305 0.000 2.422 34 S HA 0.485 4.955 4.470 0.000 0.000 0.298 34 S C -0.186 174.474 174.600 0.099 0.000 1.118 34 S CA -0.576 57.728 58.200 0.174 0.000 1.083 34 S CB 1.412 64.627 63.200 0.026 0.000 0.971 34 S HN 0.720 nan 8.310 nan 0.000 0.478 35 G N 1.382 110.255 108.800 0.122 0.000 2.521 35 G HA2 0.454 4.414 3.960 0.000 0.000 0.323 35 G HA3 0.454 4.414 3.960 0.000 0.000 0.323 35 G C -0.540 174.426 174.900 0.110 0.000 1.211 35 G CA -0.784 44.378 45.100 0.104 0.000 0.979 35 G HN 0.568 nan 8.290 nan 0.000 0.490 36 D N -1.065 119.385 120.400 0.083 0.000 2.350 36 D HA 0.141 4.781 4.640 0.000 0.000 0.213 36 D C 0.527 176.946 176.300 0.198 0.000 1.031 36 D CA 0.282 54.309 54.000 0.046 0.000 0.861 36 D CB 0.314 41.116 40.800 0.004 0.000 0.926 36 D HN 0.053 nan 8.370 nan 0.000 0.520 37 L N 0.247 121.622 121.223 0.253 0.000 2.329 37 L HA 0.365 4.705 4.340 0.000 0.000 0.279 37 L C 0.309 177.263 176.870 0.141 0.000 1.014 37 L CA -0.923 54.047 54.840 0.217 0.000 0.814 37 L CB 1.941 44.057 42.059 0.096 0.000 1.257 37 L HN -0.164 nan 8.230 nan 0.000 0.424 38 S N 1.013 116.675 115.700 -0.063 0.000 2.565 38 S HA 0.110 4.580 4.470 0.000 0.000 0.276 38 S C 0.660 175.145 174.600 -0.191 0.000 1.326 38 S CA -0.452 57.505 58.200 -0.406 0.000 1.045 38 S CB 0.912 63.854 63.200 -0.430 0.000 0.918 38 S HN 0.604 nan 8.310 nan 0.000 0.505 39 Q N 2.198 121.879 119.800 -0.198 0.000 2.392 39 Q HA 0.145 4.485 4.340 0.000 0.000 0.203 39 Q C -0.224 175.716 176.000 -0.100 0.000 0.917 39 Q CA 0.094 55.833 55.803 -0.107 0.000 0.939 39 Q CB -0.342 28.345 28.738 -0.085 0.000 1.063 39 Q HN 0.806 nan 8.270 nan 0.000 0.516 40 N N 2.176 120.795 118.700 -0.135 0.000 2.614 40 N HA -0.191 4.549 4.740 0.000 0.000 0.276 40 N C -0.746 174.721 175.510 -0.072 0.000 1.119 40 N CA 0.768 53.757 53.050 -0.101 0.000 0.742 40 N CB -0.484 37.960 38.487 -0.073 0.000 0.900 40 N HN 0.323 nan 8.380 nan 0.000 0.549 41 R N 0.846 121.301 120.500 -0.074 0.000 2.674 41 R HA 0.311 4.651 4.340 0.000 0.000 0.266 41 R C 0.509 176.783 176.300 -0.043 0.000 1.016 41 R CA -0.867 55.202 56.100 -0.051 0.000 1.062 41 R CB 1.283 31.554 30.300 -0.048 0.000 1.142 41 R HN 0.083 nan 8.270 nan 0.000 0.517 42 K N 2.268 122.649 120.400 -0.032 0.000 2.258 42 K HA -0.108 4.212 4.320 0.000 0.000 0.266 42 K C -0.502 176.081 176.600 -0.028 0.000 1.204 42 K CA 0.752 57.023 56.287 -0.028 0.000 1.206 42 K CB -0.040 32.446 32.500 -0.023 0.000 0.854 42 K HN 0.404 nan 8.250 nan 0.000 0.453 43 E N 3.992 124.174 120.200 -0.030 0.000 2.175 43 E HA -0.144 4.206 4.350 0.000 0.000 0.247 43 E C 0.399 176.984 176.600 -0.026 0.000 1.259 43 E CA 0.369 56.753 56.400 -0.027 0.000 0.969 43 E CB 0.072 29.757 29.700 -0.024 0.000 1.051 43 E HN 0.447 nan 8.360 nan 0.000 0.448 44 Q N 1.140 120.923 119.800 -0.028 0.000 2.823 44 Q HA 0.624 4.964 4.340 0.000 0.000 0.230 44 Q C 0.495 176.469 176.000 -0.044 0.000 1.026 44 Q CA -0.658 55.125 55.803 -0.033 0.000 0.940 44 Q CB 0.697 29.416 28.738 -0.031 0.000 1.382 44 Q HN 0.268 nan 8.270 nan 0.000 0.502 45 A N -0.199 122.591 122.820 -0.050 0.000 2.072 45 A HA -0.033 4.287 4.320 0.000 0.000 0.216 45 A C 1.356 178.882 177.584 -0.097 0.000 1.156 45 A CA 0.851 52.848 52.037 -0.068 0.000 0.701 45 A CB -0.234 18.731 19.000 -0.058 0.000 0.816 45 A HN 0.731 nan 8.150 nan 0.000 0.458 46 E N -0.500 119.652 120.200 -0.079 0.000 2.502 46 E HA 0.059 4.409 4.350 0.000 0.000 0.194 46 E C 0.849 177.390 176.600 -0.097 0.000 1.062 46 E CA 0.071 56.418 56.400 -0.088 0.000 0.867 46 E CB 0.093 29.766 29.700 -0.045 0.000 0.888 46 E HN 0.516 nan 8.360 nan 0.000 0.510 47 R N 0.580 121.029 120.500 -0.086 0.000 2.338 47 R HA 0.234 4.574 4.340 0.000 0.000 0.317 47 R C -1.075 175.200 176.300 -0.042 0.000 0.968 47 R CA -0.640 55.444 56.100 -0.028 0.000 0.849 47 R CB 0.386 30.687 30.300 0.002 0.000 1.128 47 R HN -0.117 nan 8.270 nan 0.000 0.448 48 F N 4.464 124.435 119.950 0.036 0.000 2.504 48 F HA -0.016 4.511 4.527 0.000 0.000 0.365 48 F C 1.092 176.911 175.800 0.032 0.000 1.140 48 F CA 0.268 58.301 58.000 0.055 0.000 1.077 48 F CB 0.566 39.612 39.000 0.077 0.000 1.106 48 F HN 0.690 nan 8.300 nan 0.000 0.578 49 D N -0.947 119.536 120.400 0.139 0.000 2.363 49 D HA -0.061 4.579 4.640 0.000 0.000 0.220 49 D C 1.167 177.544 176.300 0.128 0.000 0.994 49 D CA 0.855 54.914 54.000 0.098 0.000 0.890 49 D CB -0.031 40.796 40.800 0.045 0.000 0.906 49 D HN 0.471 nan 8.370 nan 0.000 0.530 50 T N -0.994 113.662 114.554 0.171 0.000 3.321 50 T HA 0.408 4.758 4.350 0.000 0.000 0.251 50 T C 0.901 175.683 174.700 0.136 0.000 0.999 50 T CA 0.280 62.466 62.100 0.142 0.000 1.186 50 T CB -0.355 68.576 68.868 0.106 0.000 1.163 50 T HN 0.257 nan 8.240 nan 0.000 0.399 51 A N 1.709 124.626 122.820 0.162 0.000 2.466 51 A HA 0.522 4.842 4.320 0.000 0.000 0.238 51 A C 0.110 177.700 177.584 0.010 0.000 1.074 51 A CA -0.088 51.992 52.037 0.070 0.000 0.774 51 A CB -0.295 18.743 19.000 0.065 0.000 1.015 51 A HN 0.553 nan 8.150 nan 0.000 0.498 52 L N 2.253 123.450 121.223 -0.043 0.000 2.536 52 L HA 0.235 4.575 4.340 0.000 0.000 0.242 52 L C -0.310 176.452 176.870 -0.179 0.000 1.280 52 L CA -0.341 54.461 54.840 -0.064 0.000 1.221 52 L CB -1.243 40.796 42.059 -0.033 0.000 1.449 52 L HN 0.810 nan 8.230 nan 0.000 0.405 53 C N -0.993 118.089 119.300 -0.364 0.000 3.090 53 C HA 0.853 5.313 4.460 0.000 0.000 0.305 53 C C -0.258 174.346 174.990 -0.644 0.000 1.292 53 C CA -1.094 57.552 59.018 -0.621 0.000 1.482 53 C CB 1.668 28.875 27.740 -0.889 0.000 1.897 53 C HN 0.240 nan 8.230 nan 0.000 0.469 54 V N 2.175 121.731 119.914 -0.596 0.000 2.962 54 V HA 0.718 4.838 4.120 0.000 0.000 0.313 54 V C -1.022 175.098 176.094 0.043 0.000 1.099 54 V CA -0.697 61.425 62.300 -0.297 0.000 0.971 54 V CB 2.036 33.510 31.823 -0.581 0.000 1.028 54 V HN 0.985 nan 8.190 nan 0.000 0.430 55 L N 4.267 125.642 121.223 0.253 0.000 2.352 55 L HA 0.716 5.056 4.340 0.000 0.000 0.269 55 L C 0.923 178.032 176.870 0.398 0.000 1.034 55 L CA -0.356 54.725 54.840 0.402 0.000 0.806 55 L CB 1.631 43.911 42.059 0.368 0.000 1.244 55 L HN 0.827 nan 8.230 nan 0.000 0.447 56 G N -0.182 108.884 108.800 0.443 0.000 2.444 56 G HA2 0.266 4.226 3.960 0.000 0.000 0.268 56 G HA3 0.266 4.226 3.960 0.000 0.000 0.268 56 G C 0.736 175.643 174.900 0.012 0.000 1.203 56 G CA -0.284 44.954 45.100 0.229 0.000 0.835 56 G HN 0.709 nan 8.290 nan 0.000 0.543 57 T N 2.155 116.669 114.554 -0.066 0.000 2.720 57 T HA -0.049 4.301 4.350 0.000 0.000 0.268 57 T C -0.995 173.590 174.700 -0.191 0.000 1.037 57 T CA 1.161 63.202 62.100 -0.099 0.000 1.144 57 T CB -0.727 68.084 68.868 -0.096 0.000 0.864 57 T HN 0.501 nan 8.240 nan 0.000 0.444 58 P HA 0.219 nan 4.420 nan 0.000 0.271 58 P C -0.723 176.188 177.300 -0.650 0.000 1.218 58 P CA 0.138 62.912 63.100 -0.544 0.000 0.780 58 P CB 0.628 31.845 31.700 -0.805 0.000 0.901 59 R N 2.288 122.471 120.500 -0.529 0.000 2.358 59 R HA 0.394 4.734 4.340 0.000 0.000 0.309 59 R C -0.475 175.660 176.300 -0.274 0.000 1.026 59 R CA -0.457 55.442 56.100 -0.336 0.000 0.909 59 R CB 0.555 30.761 30.300 -0.156 0.000 1.153 59 R HN 0.434 nan 8.270 nan 0.000 0.515 60 F N 1.371 121.335 119.950 0.024 0.000 2.438 60 F HA 0.135 4.662 4.527 0.000 0.000 0.356 60 F C 1.692 177.587 175.800 0.158 0.000 1.099 60 F CA -0.145 57.891 58.000 0.059 0.000 1.185 60 F CB 1.485 40.553 39.000 0.115 0.000 1.115 60 F HN 0.516 nan 8.300 nan 0.000 0.526 61 T N -2.355 112.402 114.554 0.337 0.000 2.986 61 T HA 0.267 4.617 4.350 0.000 0.000 0.264 61 T C 0.233 175.069 174.700 0.226 0.000 0.964 61 T CA 0.339 62.575 62.100 0.227 0.000 0.895 61 T CB 0.197 69.140 68.868 0.125 0.000 1.163 61 T HN 0.597 nan 8.240 nan 0.000 0.517 62 S N -0.572 115.299 115.700 0.284 0.000 2.655 62 S HA 0.642 5.112 4.470 0.000 0.000 0.266 62 S C 0.156 174.878 174.600 0.203 0.000 1.149 62 S CA -0.007 58.311 58.200 0.198 0.000 0.818 62 S CB 0.983 64.263 63.200 0.133 0.000 1.130 62 S HN 1.736 nan 8.310 nan 0.000 0.476 63 G N 0.843 109.662 108.800 0.033 0.000 2.877 63 G HA2 -0.079 3.881 3.960 0.000 0.000 0.279 63 G HA3 -0.079 3.881 3.960 0.000 0.000 0.279 63 G C -0.879 173.756 174.900 -0.441 0.000 1.431 63 G CA -0.318 44.696 45.100 -0.144 0.000 0.883 63 G HN 0.892 nan 8.290 nan 0.000 0.547 64 R N 0.513 120.693 120.500 -0.533 0.000 2.428 64 R HA 0.598 4.938 4.340 0.000 0.000 0.294 64 R C -0.548 175.286 176.300 -0.777 0.000 1.000 64 R CA -0.710 55.086 56.100 -0.508 0.000 0.960 64 R CB 1.168 31.418 30.300 -0.083 0.000 1.076 64 R HN 0.648 nan 8.270 nan 0.000 0.475 65 H N 1.850 120.879 119.070 -0.068 0.000 2.856 65 H HA 0.207 4.763 4.556 0.000 0.000 0.355 65 H C -1.519 173.961 175.328 0.254 0.000 1.079 65 H CA -0.579 55.455 56.048 -0.024 0.000 1.240 65 H CB 2.015 31.449 29.762 -0.546 0.000 1.701 65 H HN 0.601 nan 8.280 nan 0.000 0.527 66 Y N 2.931 123.417 120.300 0.309 0.000 2.462 66 Y HA 0.494 5.044 4.550 0.000 0.000 0.346 66 Y C -1.644 174.566 175.900 0.517 0.000 0.976 66 Y CA -0.889 57.371 58.100 0.267 0.000 1.044 66 Y CB 1.746 40.224 38.460 0.029 0.000 1.230 66 Y HN 0.796 nan 8.280 nan 0.000 0.455 67 W N 3.559 124.590 121.300 -0.448 0.000 3.275 67 W HA 0.662 5.322 4.660 0.000 0.000 0.306 67 W C -2.340 173.945 176.519 -0.389 0.000 1.259 67 W CA -0.917 56.315 57.345 -0.190 0.000 1.194 67 W CB 0.743 30.249 29.460 0.077 0.000 1.375 67 W HN 0.551 nan 8.180 nan 0.000 0.564 68 E N 1.363 121.573 120.200 0.017 0.000 2.227 68 E HA 0.657 5.007 4.350 0.000 0.000 0.268 68 E C -1.391 175.309 176.600 0.167 0.000 0.907 68 E CA -1.387 54.998 56.400 -0.026 0.000 0.786 68 E CB 3.005 32.722 29.700 0.028 0.000 1.191 68 E HN 0.315 nan 8.360 nan 0.000 0.411 69 V N 1.614 121.599 119.914 0.118 0.000 2.588 69 V HA 0.219 4.339 4.120 0.000 0.000 0.304 69 V C -0.955 175.135 176.094 -0.007 0.000 1.042 69 V CA -0.800 61.597 62.300 0.160 0.000 0.877 69 V CB 1.978 33.980 31.823 0.299 0.000 0.996 69 V HN 0.687 nan 8.190 nan 0.000 0.425 70 D N 2.146 122.533 120.400 -0.021 0.000 2.233 70 D HA 0.479 5.119 4.640 0.000 0.000 0.240 70 D C 0.647 176.838 176.300 -0.181 0.000 1.074 70 D CA -0.392 53.562 54.000 -0.077 0.000 0.838 70 D CB 1.989 42.786 40.800 -0.004 0.000 1.124 70 D HN 0.415 nan 8.370 nan 0.000 0.475 71 V N 1.748 121.485 119.914 -0.295 0.000 3.621 71 V HA 0.446 4.566 4.120 0.000 0.000 0.285 71 V C 1.403 177.322 176.094 -0.293 0.000 1.346 71 V CA 0.451 62.474 62.300 -0.461 0.000 1.104 71 V CB -0.707 30.520 31.823 -0.993 0.000 0.913 71 V HN 0.766 nan 8.190 nan 0.000 0.432 72 G N 2.415 111.132 108.800 -0.139 0.000 2.634 72 G HA2 -0.436 3.525 3.960 0.000 0.000 0.309 72 G HA3 -0.436 3.525 3.960 0.000 0.000 0.309 72 G C 0.916 175.788 174.900 -0.046 0.000 1.265 72 G CA 1.720 46.769 45.100 -0.085 0.000 0.998 72 G HN 1.457 nan 8.290 nan 0.000 0.551 73 T N -1.632 112.899 114.554 -0.038 0.000 3.235 73 T HA 0.534 4.884 4.350 0.000 0.000 0.251 73 T C 0.862 175.597 174.700 0.057 0.000 1.060 73 T CA 0.958 63.066 62.100 0.013 0.000 0.949 73 T CB -0.177 68.697 68.868 0.010 0.000 1.020 73 T HN 0.841 nan 8.240 nan 0.000 0.564 74 S N 2.653 118.379 115.700 0.044 0.000 2.537 74 S HA 0.117 4.587 4.470 0.000 0.000 0.286 74 S C 1.124 175.895 174.600 0.284 0.000 1.299 74 S CA -0.673 57.634 58.200 0.178 0.000 1.067 74 S CB 1.031 64.259 63.200 0.047 0.000 0.864 74 S HN 0.423 nan 8.310 nan 0.000 0.494 75 Q N 1.192 121.135 119.800 0.238 0.000 2.204 75 Q HA 0.146 4.486 4.340 0.000 0.000 0.198 75 Q C 0.202 176.244 176.000 0.070 0.000 0.946 75 Q CA 0.770 56.648 55.803 0.125 0.000 0.859 75 Q CB 0.099 28.865 28.738 0.047 0.000 0.946 75 Q HN 0.494 nan 8.270 nan 0.000 0.474 76 V N 2.028 122.030 119.914 0.148 0.000 2.588 76 V HA 0.499 4.619 4.120 0.000 0.000 0.304 76 V C -0.894 175.364 176.094 0.273 0.000 1.042 76 V CA -0.733 61.569 62.300 0.004 0.000 0.877 76 V CB 2.037 33.821 31.823 -0.064 0.000 0.996 76 V HN 0.333 nan 8.190 nan 0.000 0.425 77 W N 2.050 123.391 121.300 0.069 0.000 2.926 77 W HA 0.677 5.337 4.660 0.000 0.000 0.361 77 W C -2.073 174.496 176.519 0.084 0.000 1.195 77 W CA -0.785 56.637 57.345 0.128 0.000 1.177 77 W CB 1.656 31.182 29.460 0.110 0.000 1.453 77 W HN 0.455 nan 8.180 nan 0.000 0.571 78 D N 1.494 122.230 120.400 0.559 0.000 2.937 78 D HA 0.397 5.037 4.640 0.000 0.000 0.215 78 D C -1.048 175.587 176.300 0.558 0.000 1.274 78 D CA -0.160 54.099 54.000 0.432 0.000 0.869 78 D CB 3.121 44.081 40.800 0.266 0.000 1.675 78 D HN 0.459 nan 8.370 nan 0.000 0.538 79 V N -1.369 118.878 119.914 0.555 0.000 2.962 79 V HA 1.042 5.162 4.120 0.000 0.000 0.313 79 V C 0.244 176.613 176.094 0.458 0.000 1.099 79 V CA -0.021 62.537 62.300 0.430 0.000 0.971 79 V CB 1.742 33.795 31.823 0.383 0.000 1.028 79 V HN 0.869 nan 8.190 nan 0.000 0.430 80 G N 1.227 110.294 108.800 0.444 0.000 2.534 80 G HA2 0.570 4.530 3.960 0.000 0.000 0.142 80 G HA3 0.570 4.530 3.960 0.000 0.000 0.142 80 G C -0.771 174.403 174.900 0.458 0.000 1.178 80 G CA 0.626 46.053 45.100 0.545 0.000 1.037 80 G HN 2.212 nan 8.290 nan 0.000 0.474 81 V N -2.232 117.883 119.914 0.334 0.000 3.049 81 V HA 0.839 4.959 4.120 0.000 0.000 0.309 81 V C 0.084 176.334 176.094 0.261 0.000 1.148 81 V CA -0.365 62.137 62.300 0.336 0.000 0.990 81 V CB 1.006 32.954 31.823 0.209 0.000 1.039 81 V HN 2.273 nan 8.190 nan 0.000 0.430 82 C N 1.123 120.636 119.300 0.355 0.000 2.994 82 C HA 0.752 5.212 4.460 0.000 0.000 0.304 82 C C -0.248 174.825 174.990 0.138 0.000 1.273 82 C CA -0.909 58.129 59.018 0.033 0.000 1.537 82 C CB 1.386 28.861 27.740 -0.442 0.000 2.001 82 C HN 1.135 nan 8.230 nan 0.000 0.471 83 K N 0.777 121.018 120.400 -0.265 0.000 2.219 83 K HA 0.160 4.480 4.320 0.000 0.000 0.258 83 K C 0.959 177.399 176.600 -0.266 0.000 1.008 83 K CA 0.106 56.081 56.287 -0.519 0.000 0.928 83 K CB 0.772 32.909 32.500 -0.606 0.000 0.983 83 K HN 0.862 nan 8.250 nan 0.000 0.484 84 E N 0.999 121.047 120.200 -0.254 0.000 2.153 84 E HA -0.137 4.213 4.350 0.000 0.000 0.194 84 E C 0.838 177.356 176.600 -0.137 0.000 0.988 84 E CA 1.637 57.951 56.400 -0.143 0.000 0.811 84 E CB 0.041 29.659 29.700 -0.137 0.000 0.746 84 E HN 0.535 nan 8.360 nan 0.000 0.466 85 S N 0.172 115.769 115.700 -0.172 0.000 2.679 85 S HA 0.192 4.662 4.470 0.000 0.000 0.233 85 S C 0.596 175.121 174.600 -0.124 0.000 0.951 85 S CA -0.139 57.980 58.200 -0.134 0.000 0.973 85 S CB -0.786 62.339 63.200 -0.125 0.000 0.778 85 S HN 0.219 nan 8.310 nan 0.000 0.477 86 V N -0.248 119.578 119.914 -0.147 0.000 3.185 86 V HA 0.305 4.425 4.120 0.000 0.000 0.305 86 V C 0.354 176.424 176.094 -0.041 0.000 1.090 86 V CA -1.017 61.214 62.300 -0.115 0.000 1.107 86 V CB 0.204 31.878 31.823 -0.249 0.000 1.061 86 V HN 0.496 nan 8.190 nan 0.000 0.480 87 N N 1.841 120.564 118.700 0.038 0.000 2.430 87 N HA 0.271 5.011 4.740 0.000 0.000 0.265 87 N C 0.756 176.281 175.510 0.025 0.000 1.100 87 N CA -0.633 52.427 53.050 0.017 0.000 0.961 87 N CB 0.559 39.068 38.487 0.036 0.000 1.075 87 N HN 0.690 nan 8.380 nan 0.000 0.478 88 R N 1.566 121.979 120.500 -0.143 0.000 2.279 88 R HA 0.019 4.359 4.340 0.000 0.000 0.195 88 R C 0.124 176.334 176.300 -0.149 0.000 0.905 88 R CA 0.069 55.938 56.100 -0.385 0.000 1.044 88 R CB 0.255 30.027 30.300 -0.880 0.000 1.056 88 R HN 0.692 nan 8.270 nan 0.000 0.535 89 Q N 1.063 120.817 119.800 -0.078 0.000 2.293 89 Q HA 0.473 4.813 4.340 0.000 0.000 0.251 89 Q C 0.258 176.271 176.000 0.022 0.000 0.930 89 Q CA -0.078 55.713 55.803 -0.020 0.000 0.893 89 Q CB 1.134 29.855 28.738 -0.030 0.000 1.215 89 Q HN 0.142 nan 8.270 nan 0.000 0.425 90 G N 1.151 109.974 108.800 0.039 0.000 2.860 90 G HA2 -0.259 3.701 3.960 0.000 0.000 0.553 90 G HA3 -0.259 3.701 3.960 0.000 0.000 0.553 90 G C -0.858 174.077 174.900 0.058 0.000 1.439 90 G CA -0.255 44.867 45.100 0.038 0.000 0.879 90 G HN 0.829 nan 8.290 nan 0.000 0.545 91 K N 0.058 120.478 120.400 0.034 0.000 2.355 91 K HA 0.465 4.785 4.320 0.000 0.000 0.270 91 K C 1.032 177.639 176.600 0.012 0.000 1.003 91 K CA -0.255 56.049 56.287 0.028 0.000 0.957 91 K CB 0.342 32.840 32.500 -0.002 0.000 0.939 91 K HN 1.209 nan 8.250 nan 0.000 0.482 92 I N 0.966 121.540 120.570 0.007 0.000 2.707 92 I HA 0.427 4.597 4.170 0.000 0.000 0.309 92 I C -0.715 175.299 176.117 -0.172 0.000 1.001 92 I CA -0.502 60.762 61.300 -0.059 0.000 1.129 92 I CB 1.668 39.667 38.000 -0.001 0.000 1.308 92 I HN 0.798 nan 8.210 nan 0.000 0.466 93 E N 6.269 126.318 120.200 -0.251 0.000 2.101 93 E HA 0.320 4.670 4.350 0.000 0.000 0.260 93 E C -0.973 175.475 176.600 -0.253 0.000 0.897 93 E CA -0.658 55.621 56.400 -0.200 0.000 0.744 93 E CB 1.366 30.920 29.700 -0.243 0.000 1.140 93 E HN 0.635 nan 8.360 nan 0.000 0.419 94 L N 3.459 124.480 121.223 -0.338 0.000 2.505 94 L HA 0.095 4.435 4.340 0.000 0.000 0.279 94 L C 0.127 176.961 176.870 -0.059 0.000 1.211 94 L CA 0.096 54.680 54.840 -0.427 0.000 1.059 94 L CB -0.555 41.306 42.059 -0.329 0.000 1.340 94 L HN 0.589 nan 8.230 nan 0.000 0.447 95 S N -0.766 115.029 115.700 0.158 0.000 2.579 95 S HA 0.279 4.749 4.470 0.000 0.000 0.272 95 S C 0.689 175.436 174.600 0.245 0.000 1.141 95 S CA -0.221 58.096 58.200 0.194 0.000 0.843 95 S CB 1.795 65.101 63.200 0.178 0.000 1.122 95 S HN 0.437 nan 8.310 nan 0.000 0.468 96 S N 0.636 116.440 115.700 0.174 0.000 2.469 96 S HA -0.084 4.386 4.470 0.000 0.000 0.238 96 S C 1.115 175.766 174.600 0.085 0.000 0.998 96 S CA 0.994 59.273 58.200 0.133 0.000 0.957 96 S CB -0.743 62.579 63.200 0.204 0.000 0.764 96 S HN 0.800 nan 8.310 nan 0.000 0.514 97 E N 0.683 120.886 120.200 0.006 0.000 2.208 97 E HA -0.079 4.271 4.350 0.000 0.000 0.193 97 E C 1.060 177.539 176.600 -0.201 0.000 0.988 97 E CA 0.911 57.227 56.400 -0.141 0.000 0.828 97 E CB -0.192 29.344 29.700 -0.273 0.000 0.763 97 E HN 0.689 nan 8.360 nan 0.000 0.478 98 H N -0.575 118.585 119.070 0.150 0.000 2.517 98 H HA 0.203 4.759 4.556 0.000 0.000 0.282 98 H C 1.021 176.361 175.328 0.020 0.000 1.023 98 H CA 0.694 56.840 56.048 0.163 0.000 1.169 98 H CB 0.968 30.920 29.762 0.317 0.000 1.454 98 H HN 0.304 nan 8.280 nan 0.000 0.556 99 G N 0.936 109.759 108.800 0.038 0.000 2.132 99 G HA2 -0.241 3.719 3.960 0.000 0.000 0.228 99 G HA3 -0.241 3.719 3.960 0.000 0.000 0.228 99 G C -0.399 174.307 174.900 -0.323 0.000 1.000 99 G CA -0.426 44.584 45.100 -0.150 0.000 0.693 99 G HN 0.225 nan 8.290 nan 0.000 0.515 100 F N 0.447 120.409 119.950 0.020 0.000 2.382 100 F HA 0.573 5.100 4.527 0.000 0.000 0.361 100 F C 0.603 176.281 175.800 -0.204 0.000 1.109 100 F CA -0.927 57.004 58.000 -0.115 0.000 1.031 100 F CB 1.403 40.274 39.000 -0.216 0.000 1.234 100 F HN -0.053 nan 8.300 nan 0.000 0.445 101 L N 4.558 125.660 121.223 -0.201 0.000 2.272 101 L HA 0.586 4.926 4.340 0.000 0.000 0.284 101 L C 0.002 176.738 176.870 -0.223 0.000 1.045 101 L CA -0.336 54.043 54.840 -0.768 0.000 0.842 101 L CB 0.607 42.056 42.059 -1.017 0.000 1.224 101 L HN 0.670 nan 8.230 nan 0.000 0.430 102 T N -0.225 114.300 114.554 -0.047 0.000 2.843 102 T HA 0.663 5.013 4.350 0.000 0.000 0.302 102 T C -1.000 173.619 174.700 -0.135 0.000 1.232 102 T CA -0.750 61.381 62.100 0.051 0.000 1.009 102 T CB 2.472 71.439 68.868 0.165 0.000 1.254 102 T HN 0.104 nan 8.240 nan 0.000 0.504 103 V N 0.117 119.823 119.914 -0.347 0.000 2.769 103 V HA 0.950 5.070 4.120 0.000 0.000 0.312 103 V C 0.203 176.202 176.094 -0.158 0.000 1.061 103 V CA 0.498 62.572 62.300 -0.376 0.000 0.931 103 V CB 1.562 32.994 31.823 -0.653 0.000 1.010 103 V HN 1.575 nan 8.190 nan 0.000 0.433 104 G N 2.658 111.248 108.800 -0.350 0.000 2.606 104 G HA2 0.528 4.488 3.960 0.000 0.000 0.300 104 G HA3 0.528 4.488 3.960 0.000 0.000 0.300 104 G C -1.742 172.523 174.900 -1.058 0.000 1.360 104 G CA -0.013 44.588 45.100 -0.832 0.000 0.783 104 G HN 1.010 nan 8.290 nan 0.000 0.484 105 C N -0.124 118.249 119.300 -1.546 0.000 2.498 105 C HA 0.935 5.395 4.460 0.000 0.000 0.316 105 C C 0.141 174.628 174.990 -0.838 0.000 1.209 105 C CA -0.596 57.653 59.018 -1.283 0.000 1.518 105 C CB 0.477 27.344 27.740 -1.455 0.000 2.147 105 C HN 0.844 nan 8.230 nan 0.000 0.483 106 R N 2.258 122.370 120.500 -0.646 0.000 2.950 106 R HA 0.469 4.809 4.340 0.000 0.000 0.253 106 R C -0.785 175.320 176.300 -0.326 0.000 1.168 106 R CA -0.814 55.045 56.100 -0.403 0.000 1.014 106 R CB 0.826 30.941 30.300 -0.308 0.000 1.228 106 R HN 0.701 nan 8.270 nan 0.000 0.487 107 E N 0.460 120.529 120.200 -0.218 0.000 2.585 107 E HA 0.087 4.437 4.350 0.000 0.000 0.252 107 E C 0.479 176.987 176.600 -0.154 0.000 0.981 107 E CA 1.354 57.659 56.400 -0.158 0.000 0.943 107 E CB 0.173 29.804 29.700 -0.116 0.000 0.923 107 E HN 0.836 nan 8.360 nan 0.000 0.486 108 G N 3.772 112.492 108.800 -0.133 0.000 2.168 108 G HA2 -0.348 3.612 3.960 0.000 0.000 0.197 108 G HA3 -0.348 3.612 3.960 0.000 0.000 0.197 108 G C 0.445 175.270 174.900 -0.125 0.000 0.997 108 G CA -0.102 44.936 45.100 -0.104 0.000 0.658 108 G HN 0.583 nan 8.290 nan 0.000 0.513 109 K N -1.136 119.137 120.400 -0.212 0.000 3.077 109 K HA -0.171 4.149 4.320 0.000 0.000 0.264 109 K C 0.167 176.524 176.600 -0.405 0.000 1.008 109 K CA 0.787 56.884 56.287 -0.316 0.000 0.740 109 K CB -1.440 31.050 32.500 -0.018 0.000 1.273 109 K HN 0.671 nan 8.250 nan 0.000 0.477 110 V N 2.371 121.999 119.914 -0.477 0.000 2.407 110 V HA 0.431 4.551 4.120 0.000 0.000 0.278 110 V C 0.029 175.802 176.094 -0.536 0.000 1.037 110 V CA -0.321 61.785 62.300 -0.324 0.000 0.900 110 V CB 0.699 32.378 31.823 -0.241 0.000 0.983 110 V HN 0.150 nan 8.190 nan 0.000 0.459 111 F N 3.184 122.930 119.950 -0.341 0.000 2.436 111 F HA 0.837 5.364 4.527 0.000 0.000 0.340 111 F C 0.415 176.001 175.800 -0.358 0.000 1.113 111 F CA -0.770 57.018 58.000 -0.353 0.000 1.022 111 F CB 1.633 40.462 39.000 -0.284 0.000 1.128 111 F HN 0.564 nan 8.300 nan 0.000 0.466 112 A N 1.431 124.122 122.820 -0.215 0.000 2.539 112 A HA 0.919 5.239 4.320 0.000 0.000 0.296 112 A C -1.221 176.189 177.584 -0.290 0.000 1.073 112 A CA -0.744 51.150 52.037 -0.239 0.000 0.700 112 A CB 1.193 20.063 19.000 -0.217 0.000 1.296 112 A HN 0.982 nan 8.150 nan 0.000 0.405 113 A N 0.449 123.036 122.820 -0.389 0.000 2.293 113 A HA 0.593 4.913 4.320 0.000 0.000 0.302 113 A C 0.972 178.418 177.584 -0.229 0.000 1.119 113 A CA 0.208 51.941 52.037 -0.506 0.000 0.823 113 A CB 0.274 18.472 19.000 -1.336 0.000 1.097 113 A HN 1.984 nan 8.150 nan 0.000 0.491 114 S N 1.117 116.841 115.700 0.040 0.000 3.048 114 S HA 0.129 4.599 4.470 0.000 0.000 0.254 114 S C 0.755 175.472 174.600 0.196 0.000 1.084 114 S CA 0.263 58.531 58.200 0.115 0.000 1.195 114 S CB -1.627 61.649 63.200 0.126 0.000 0.870 114 S HN 1.112 nan 8.310 nan 0.000 0.483 115 T N -1.318 113.300 114.554 0.107 0.000 2.732 115 T HA 0.540 4.890 4.350 0.000 0.000 0.287 115 T C -0.034 174.714 174.700 0.080 0.000 0.993 115 T CA -0.703 61.480 62.100 0.139 0.000 0.966 115 T CB 0.833 69.727 68.868 0.043 0.000 1.047 115 T HN 0.146 nan 8.240 nan 0.000 0.527 116 V N 3.179 123.141 119.914 0.080 0.000 2.357 116 V HA 0.400 4.520 4.120 0.000 0.000 0.281 116 V C -1.342 174.777 176.094 0.042 0.000 1.015 116 V CA -1.214 61.118 62.300 0.052 0.000 0.827 116 V CB 0.483 32.335 31.823 0.048 0.000 1.018 116 V HN 1.006 nan 8.190 nan 0.000 0.432 120 P HA 0.463 nan 4.420 nan 0.000 0.269 120 P C -1.021 176.195 177.300 -0.140 0.000 1.215 120 P CA -0.651 62.357 63.100 -0.154 0.000 0.780 120 P CB 0.500 32.127 31.700 -0.121 0.000 0.898 121 L N 2.636 123.634 121.223 -0.375 0.000 2.410 121 L HA 0.383 4.723 4.340 0.000 0.000 0.270 121 L C -0.980 175.651 176.870 -0.399 0.000 0.983 121 L CA -0.682 54.064 54.840 -0.156 0.000 0.822 121 L CB 1.186 43.188 42.059 -0.095 0.000 1.285 121 L HN 0.476 nan 8.230 nan 0.000 0.409 122 W N 5.729 127.003 121.300 -0.045 0.000 2.316 122 W HA 0.576 5.236 4.660 0.000 0.000 0.339 122 W C -0.152 176.290 176.519 -0.128 0.000 1.002 122 W CA -0.502 56.797 57.345 -0.077 0.000 1.465 122 W CB 1.486 30.925 29.460 -0.036 0.000 1.300 122 W HN 0.337 nan 8.180 nan 0.000 0.378 123 V N 0.541 120.310 119.914 -0.242 0.000 3.074 123 V HA 0.538 4.658 4.120 0.000 0.000 0.314 123 V C 0.200 176.103 176.094 -0.320 0.000 1.117 123 V CA -1.124 61.019 62.300 -0.261 0.000 1.014 123 V CB 1.321 32.929 31.823 -0.358 0.000 1.057 123 V HN 0.294 nan 8.190 nan 0.000 0.438 124 S N 2.132 117.726 115.700 -0.177 0.000 2.544 124 S HA 0.217 4.687 4.470 0.000 0.000 0.290 124 S C -1.257 173.238 174.600 -0.176 0.000 1.276 124 S CA 0.017 58.152 58.200 -0.110 0.000 1.075 124 S CB 0.531 63.718 63.200 -0.021 0.000 0.849 124 S HN 0.787 nan 8.310 nan 0.000 0.494 125 P HA -0.082 nan 4.420 nan 0.000 0.218 125 P C 0.333 177.719 177.300 0.144 0.000 1.146 125 P CA 1.003 64.114 63.100 0.019 0.000 0.813 125 P CB 0.076 31.821 31.700 0.075 0.000 0.778 126 Q N -0.731 119.131 119.800 0.103 0.000 2.244 126 Q HA 0.170 4.510 4.340 0.000 0.000 0.239 126 Q C -0.138 175.990 176.000 0.212 0.000 0.890 126 Q CA -0.195 55.702 55.803 0.156 0.000 0.964 126 Q CB -0.881 27.928 28.738 0.119 0.000 1.076 126 Q HN 0.152 nan 8.270 nan 0.000 0.447 127 L N 1.938 123.280 121.223 0.197 0.000 2.485 127 L HA 0.084 4.424 4.340 0.000 0.000 0.279 127 L C 0.749 177.757 176.870 0.228 0.000 1.124 127 L CA 0.740 55.689 54.840 0.181 0.000 0.888 127 L CB 0.052 42.224 42.059 0.188 0.000 1.217 127 L HN 0.413 nan 8.230 nan 0.000 0.464 128 H N 3.520 122.620 119.070 0.050 0.000 3.255 128 H HA 0.316 4.872 4.556 0.000 0.000 0.256 128 H C 0.036 175.301 175.328 -0.105 0.000 1.049 128 H CA -0.408 55.617 56.048 -0.037 0.000 1.202 128 H CB 0.440 30.189 29.762 -0.022 0.000 1.497 128 H HN 0.547 nan 8.280 nan 0.000 0.503 129 R N 1.735 121.890 120.500 -0.575 0.000 2.435 129 R HA 0.472 4.812 4.340 0.000 0.000 0.308 129 R C -1.477 174.722 176.300 -0.169 0.000 0.975 129 R CA -0.572 55.312 56.100 -0.361 0.000 0.867 129 R CB 2.355 32.406 30.300 -0.415 0.000 1.171 129 R HN -0.043 nan 8.270 nan 0.000 0.470 130 V N 2.755 122.607 119.914 -0.103 0.000 2.427 130 V HA 0.519 4.639 4.120 0.000 0.000 0.286 130 V C 0.665 176.761 176.094 0.003 0.000 1.034 130 V CA -0.727 61.580 62.300 0.011 0.000 0.893 130 V CB 1.706 33.568 31.823 0.066 0.000 0.982 130 V HN 0.875 nan 8.190 nan 0.000 0.452 131 G N 4.605 113.447 108.800 0.070 0.000 2.343 131 G HA2 0.710 4.670 3.960 0.000 0.000 0.319 131 G HA3 0.710 4.670 3.960 0.000 0.000 0.319 131 G C -0.817 173.996 174.900 -0.146 0.000 1.126 131 G CA -0.454 44.634 45.100 -0.021 0.000 0.889 131 G HN 0.629 nan 8.290 nan 0.000 0.457 132 I N 2.123 122.285 120.570 -0.679 0.000 2.439 132 I HA 0.267 4.437 4.170 0.000 0.000 0.285 132 I C -1.323 174.387 176.117 -0.678 0.000 1.021 132 I CA -0.668 60.134 61.300 -0.831 0.000 1.091 132 I CB 1.996 39.199 38.000 -1.328 0.000 1.242 132 I HN 0.336 nan 8.210 nan 0.000 0.439 133 F N 8.512 128.198 119.950 -0.439 0.000 2.347 133 F HA 0.530 5.057 4.527 0.000 0.000 0.366 133 F C -1.087 174.550 175.800 -0.271 0.000 1.107 133 F CA -1.288 56.609 58.000 -0.173 0.000 1.058 133 F CB 1.239 40.308 39.000 0.116 0.000 1.236 133 F HN 0.265 nan 8.300 nan 0.000 0.456 134 L N 6.580 127.493 121.223 -0.517 0.000 2.282 134 L HA 0.456 4.796 4.340 0.000 0.000 0.288 134 L C -0.833 175.620 176.870 -0.696 0.000 1.033 134 L CA 0.169 54.687 54.840 -0.536 0.000 0.807 134 L CB 0.976 42.882 42.059 -0.256 0.000 1.209 134 L HN 0.554 nan 8.230 nan 0.000 0.423 135 D N 4.169 124.181 120.400 -0.647 0.000 2.434 135 D HA 0.127 4.767 4.640 0.000 0.000 0.275 135 D C 0.973 177.123 176.300 -0.249 0.000 1.172 135 D CA -0.182 53.502 54.000 -0.527 0.000 0.916 135 D CB 1.230 41.676 40.800 -0.589 0.000 1.041 135 D HN 0.441 nan 8.370 nan 0.000 0.501 136 V N 2.227 122.057 119.914 -0.139 0.000 2.380 136 V HA -0.121 3.999 4.120 0.000 0.000 0.251 136 V C 1.886 177.983 176.094 0.004 0.000 1.063 136 V CA 1.823 64.129 62.300 0.010 0.000 1.055 136 V CB -0.753 31.144 31.823 0.123 0.000 0.657 136 V HN 0.542 nan 8.190 nan 0.000 0.455 140 S N -0.220 115.417 115.700 -0.106 0.000 2.661 140 S HA 0.776 5.246 4.470 0.000 0.000 0.285 140 S C -0.760 173.701 174.600 -0.233 0.000 1.138 140 S CA -0.842 57.290 58.200 -0.114 0.000 0.855 140 S CB 2.666 65.817 63.200 -0.082 0.000 1.136 140 S HN 0.225 nan 8.310 nan 0.000 0.484 141 I N 0.754 121.221 120.570 -0.172 0.000 2.571 141 I HA 0.666 4.836 4.170 0.000 0.000 0.286 141 I C -0.917 175.072 176.117 -0.214 0.000 1.134 141 I CA -0.600 60.517 61.300 -0.303 0.000 1.052 141 I CB 1.274 39.046 38.000 -0.381 0.000 1.237 141 I HN 1.082 nan 8.210 nan 0.000 0.435 142 A N 6.679 129.344 122.820 -0.258 0.000 2.325 142 A HA 0.843 5.163 4.320 0.000 0.000 0.333 142 A C -1.533 175.825 177.584 -0.376 0.000 1.155 142 A CA -0.300 51.657 52.037 -0.132 0.000 0.814 142 A CB 0.710 19.780 19.000 0.117 0.000 1.206 142 A HN 0.580 nan 8.150 nan 0.000 0.482 143 F N 0.645 120.467 119.950 -0.214 0.000 2.482 143 F HA 0.627 5.154 4.527 0.000 0.000 0.331 143 F C -0.675 174.879 175.800 -0.410 0.000 1.115 143 F CA -0.228 57.672 58.000 -0.166 0.000 0.955 143 F CB 1.629 40.605 39.000 -0.040 0.000 1.136 143 F HN 0.483 nan 8.300 nan 0.000 0.452 144 Y N 0.681 121.084 120.300 0.172 0.000 2.499 144 Y HA 0.314 4.864 4.550 0.000 0.000 0.347 144 Y C -0.106 175.852 175.900 0.095 0.000 0.987 144 Y CA -1.341 56.830 58.100 0.120 0.000 1.044 144 Y CB 1.543 40.086 38.460 0.137 0.000 1.245 144 Y HN 0.463 nan 8.280 nan 0.000 0.461 145 N N 1.610 120.446 118.700 0.227 0.000 2.439 145 N HA 0.077 4.817 4.740 0.000 0.000 0.243 145 N C 0.490 176.066 175.510 0.111 0.000 1.088 145 N CA 0.245 53.367 53.050 0.121 0.000 0.940 145 N CB 1.145 39.679 38.487 0.078 0.000 1.180 145 N HN 0.584 nan 8.380 nan 0.000 0.505 146 V N 2.898 122.853 119.914 0.068 0.000 2.469 146 V HA -0.224 3.896 4.120 0.000 0.000 0.251 146 V C 2.058 178.160 176.094 0.014 0.000 1.064 146 V CA 1.742 64.070 62.300 0.047 0.000 1.066 146 V CB -0.546 31.292 31.823 0.026 0.000 0.667 146 V HN 0.616 nan 8.190 nan 0.000 0.461 147 S N 1.118 116.807 115.700 -0.019 0.000 2.356 147 S HA -0.178 4.292 4.470 0.000 0.000 0.223 147 S C 1.582 176.205 174.600 0.039 0.000 1.032 147 S CA 1.702 59.912 58.200 0.017 0.000 1.005 147 S CB -0.327 62.897 63.200 0.040 0.000 0.867 147 S HN 0.940 nan 8.310 nan 0.000 0.449 148 D N -0.585 119.842 120.400 0.045 0.000 2.398 148 D HA 0.263 4.903 4.640 0.000 0.000 0.210 148 D C 1.117 177.453 176.300 0.061 0.000 1.094 148 D CA 0.586 54.616 54.000 0.051 0.000 0.839 148 D CB -0.591 40.240 40.800 0.053 0.000 0.963 148 D HN 0.345 nan 8.370 nan 0.000 0.506 149 G N -0.046 108.796 108.800 0.071 0.000 2.203 149 G HA2 -0.317 3.643 3.960 0.000 0.000 0.263 149 G HA3 -0.317 3.643 3.960 0.000 0.000 0.263 149 G C 0.309 175.311 174.900 0.170 0.000 1.012 149 G CA 0.313 45.464 45.100 0.085 0.000 0.749 149 G HN 0.509 nan 8.290 nan 0.000 0.512 150 C N 0.808 120.219 119.300 0.184 0.000 2.463 150 C HA 0.495 4.955 4.460 0.000 0.000 0.380 150 C C 1.122 176.294 174.990 0.303 0.000 1.264 150 C CA -0.999 58.148 59.018 0.216 0.000 2.161 150 C CB 0.514 28.333 27.740 0.132 0.000 2.515 150 C HN 0.510 nan 8.230 nan 0.000 0.565 151 H N 2.717 121.905 119.070 0.197 0.000 2.764 151 H HA 0.187 4.743 4.556 0.000 0.000 0.341 151 H C 0.240 175.557 175.328 -0.018 0.000 1.072 151 H CA 0.707 56.745 56.048 -0.017 0.000 1.444 151 H CB 0.636 30.372 29.762 -0.044 0.000 1.458 151 H HN 0.681 nan 8.280 nan 0.000 0.572 152 I N 3.965 124.159 120.570 -0.628 0.000 2.899 152 I HA 0.048 4.218 4.170 0.000 0.000 0.257 152 I C -0.402 175.519 176.117 -0.326 0.000 1.115 152 I CA 0.217 61.339 61.300 -0.297 0.000 1.451 152 I CB 0.478 38.426 38.000 -0.086 0.000 1.251 152 I HN 0.443 nan 8.210 nan 0.000 0.456 153 Y N -0.358 119.517 120.300 -0.709 0.000 2.662 153 Y HA 0.361 4.911 4.550 0.000 0.000 0.334 153 Y C -1.480 174.394 175.900 -0.043 0.000 1.185 153 Y CA -0.897 57.006 58.100 -0.327 0.000 1.074 153 Y CB 1.877 40.191 38.460 -0.243 0.000 1.330 153 Y HN -0.264 nan 8.280 nan 0.000 0.458 154 T N 4.728 118.951 114.554 -0.551 0.000 3.011 154 T HA 0.479 4.829 4.350 0.000 0.000 0.303 154 T C -1.321 173.141 174.700 -0.396 0.000 0.997 154 T CA -0.464 61.533 62.100 -0.172 0.000 1.007 154 T CB 0.376 69.234 68.868 -0.015 0.000 1.017 154 T HN 0.342 nan 8.240 nan 0.000 0.443 155 F N 3.286 123.253 119.950 0.027 0.000 2.371 155 F HA 0.704 5.231 4.527 0.000 0.000 0.329 155 F C 0.794 176.586 175.800 -0.013 0.000 1.107 155 F CA -0.953 57.097 58.000 0.083 0.000 1.137 155 F CB 0.819 39.929 39.000 0.182 0.000 1.214 155 F HN 0.458 nan 8.300 nan 0.000 0.536 156 I N -2.106 118.572 120.570 0.180 0.000 3.042 156 I HA 0.519 4.689 4.170 0.000 0.000 0.310 156 I C -0.602 175.576 176.117 0.102 0.000 1.117 156 I CA -1.155 60.196 61.300 0.086 0.000 1.003 156 I CB 1.971 39.986 38.000 0.024 0.000 1.228 156 I HN 0.426 nan 8.210 nan 0.000 0.443 157 E N 2.492 122.731 120.200 0.066 0.000 2.199 157 E HA -0.214 4.136 4.350 0.000 0.000 0.208 157 E C -0.332 176.332 176.600 0.108 0.000 1.310 157 E CA 0.955 57.398 56.400 0.072 0.000 0.709 157 E CB -1.428 28.309 29.700 0.062 0.000 1.127 157 E HN 0.682 nan 8.360 nan 0.000 0.354 158 I N -1.896 118.748 120.570 0.123 0.000 2.662 158 I HA 0.412 4.583 4.170 0.000 0.000 0.291 158 I C -1.606 174.659 176.117 0.247 0.000 1.046 158 I CA -1.863 59.551 61.300 0.190 0.000 1.361 158 I CB 0.859 38.945 38.000 0.144 0.000 1.429 158 I HN -0.205 nan 8.210 nan 0.000 0.558 159 P HA 0.026 nan 4.420 nan 0.000 0.269 159 P C -0.024 177.437 177.300 0.269 0.000 1.209 159 P CA -0.091 63.128 63.100 0.199 0.000 0.776 159 P CB 1.372 33.129 31.700 0.095 0.000 0.876 160 V N -1.322 118.673 119.914 0.135 0.000 3.047 160 V HA 0.177 4.297 4.120 0.000 0.000 0.374 160 V C 0.799 176.901 176.094 0.013 0.000 1.399 160 V CA -0.137 62.242 62.300 0.131 0.000 1.251 160 V CB -0.673 31.259 31.823 0.182 0.000 1.228 160 V HN 0.454 nan 8.190 nan 0.000 0.589 161 C N 1.877 121.143 119.300 -0.056 0.000 2.696 161 C HA 0.383 4.843 4.460 0.000 0.000 0.264 161 C C 0.991 175.916 174.990 -0.107 0.000 1.288 161 C CA 0.758 59.738 59.018 -0.062 0.000 1.717 161 C CB -1.215 26.492 27.740 -0.054 0.000 1.893 161 C HN 0.914 nan 8.230 nan 0.000 0.577 162 E N -0.093 119.990 120.200 -0.196 0.000 2.390 162 E HA 0.418 4.768 4.350 0.000 0.000 0.277 162 E C -3.106 173.309 176.600 -0.308 0.000 0.939 162 E CA -2.118 54.150 56.400 -0.220 0.000 0.769 162 E CB 0.520 30.076 29.700 -0.240 0.000 1.251 162 E HN -0.171 nan 8.360 nan 0.000 0.450 163 P HA -0.114 nan 4.420 nan 0.000 0.264 163 P C -1.303 175.875 177.300 -0.203 0.000 1.173 163 P CA 0.420 63.446 63.100 -0.124 0.000 0.761 163 P CB 0.282 31.934 31.700 -0.080 0.000 0.794 164 W N 3.285 124.628 121.300 0.072 0.000 2.478 164 W HA 0.375 5.035 4.660 0.000 0.000 0.318 164 W C 0.449 177.011 176.519 0.072 0.000 1.062 164 W CA -0.636 56.775 57.345 0.110 0.000 1.210 164 W CB 1.212 30.807 29.460 0.224 0.000 1.325 164 W HN 0.052 nan 8.180 nan 0.000 0.496 165 R N 3.111 123.825 120.500 0.357 0.000 2.637 165 R HA 0.441 4.782 4.340 0.000 0.000 0.291 165 R C -2.587 173.883 176.300 0.284 0.000 0.963 165 R CA -2.485 53.723 56.100 0.179 0.000 0.901 165 R CB 0.990 31.383 30.300 0.155 0.000 1.160 165 R HN 0.122 nan 8.270 nan 0.000 0.457 166 P HA 0.083 nan 4.420 nan 0.000 0.268 166 P C -0.929 176.514 177.300 0.237 0.000 1.205 166 P CA 0.144 63.330 63.100 0.143 0.000 0.771 166 P CB 0.310 31.945 31.700 -0.109 0.000 0.858 167 F N 4.452 124.323 119.950 -0.130 0.000 2.518 167 F HA 0.621 5.148 4.527 0.000 0.000 0.323 167 F C -1.540 174.070 175.800 -0.317 0.000 1.129 167 F CA -0.731 57.254 58.000 -0.025 0.000 0.920 167 F CB 0.848 39.972 39.000 0.206 0.000 1.160 167 F HN 0.115 nan 8.300 nan 0.000 0.440 168 F N 4.637 124.341 119.950 -0.410 0.000 2.547 168 F HA 0.817 5.344 4.527 0.000 0.000 0.316 168 F C -0.212 175.301 175.800 -0.479 0.000 1.121 168 F CA -0.929 56.983 58.000 -0.146 0.000 0.911 168 F CB 1.634 40.796 39.000 0.271 0.000 1.179 168 F HN 0.630 nan 8.300 nan 0.000 0.443 169 A N 1.716 124.568 122.820 0.054 0.000 2.469 169 A HA 0.845 5.165 4.320 0.000 0.000 0.299 169 A C -1.939 175.889 177.584 0.406 0.000 1.098 169 A CA -0.708 51.369 52.037 0.067 0.000 0.737 169 A CB 1.612 20.651 19.000 0.065 0.000 1.312 169 A HN 0.925 nan 8.150 nan 0.000 0.414 170 H N 0.286 119.485 119.070 0.214 0.000 3.343 170 H HA 0.329 4.885 4.556 0.000 0.000 0.330 170 H C -0.893 174.518 175.328 0.138 0.000 1.405 170 H CA -0.360 55.826 56.048 0.230 0.000 1.622 170 H CB 0.232 30.157 29.762 0.271 0.000 2.184 170 H HN 0.670 nan 8.280 nan 0.000 0.433 171 K N 2.496 122.796 120.400 -0.166 0.000 2.140 171 K HA 0.488 4.808 4.320 0.000 0.000 0.237 171 K C -0.019 176.317 176.600 -0.439 0.000 1.045 171 K CA -0.792 55.350 56.287 -0.241 0.000 0.896 171 K CB 0.761 33.181 32.500 -0.133 0.000 1.122 171 K HN 0.483 nan 8.250 nan 0.000 0.503 172 R N -0.618 119.723 120.500 -0.266 0.000 2.368 172 R HA 0.187 4.527 4.340 0.000 0.000 0.302 172 R C 0.798 177.026 176.300 -0.120 0.000 1.002 172 R CA -0.208 55.765 56.100 -0.212 0.000 0.929 172 R CB 1.297 31.507 30.300 -0.149 0.000 1.073 172 R HN 0.830 nan 8.270 nan 0.000 0.464 173 G N 0.288 109.049 108.800 -0.065 0.000 3.088 173 G HA2 0.086 4.046 3.960 0.000 0.000 0.217 173 G HA3 0.086 4.046 3.960 0.000 0.000 0.217 173 G C -0.194 174.692 174.900 -0.023 0.000 1.159 173 G CA 0.381 45.465 45.100 -0.026 0.000 0.760 173 G HN 0.634 nan 8.290 nan 0.000 0.550 174 S N -1.869 113.813 115.700 -0.030 0.000 2.683 174 S HA 0.258 4.728 4.470 0.000 0.000 0.264 174 S C -1.125 173.460 174.600 -0.027 0.000 1.066 174 S CA -0.835 57.350 58.200 -0.024 0.000 0.846 174 S CB 1.066 64.261 63.200 -0.009 0.000 1.114 174 S HN 0.105 nan 8.310 nan 0.000 0.476 175 Q N 1.104 120.891 119.800 -0.022 0.000 2.274 175 Q HA 0.211 4.551 4.340 0.000 0.000 0.280 175 Q C -0.699 175.296 176.000 -0.009 0.000 1.047 175 Q CA 0.812 56.602 55.803 -0.020 0.000 0.907 175 Q CB 0.057 28.785 28.738 -0.016 0.000 1.171 175 Q HN 0.633 nan 8.270 nan 0.000 0.381 176 D N 3.242 123.639 120.400 -0.006 0.000 3.620 176 D HA -0.200 4.440 4.640 0.000 0.000 0.237 176 D C -1.366 174.944 176.300 0.016 0.000 1.111 176 D CA 0.456 54.462 54.000 0.009 0.000 1.070 176 D CB -0.137 40.670 40.800 0.012 0.000 0.891 176 D HN 0.651 nan 8.370 nan 0.000 0.412 177 D N 1.849 122.263 120.400 0.022 0.000 2.343 177 D HA 0.066 4.706 4.640 0.000 0.000 0.255 177 D C 1.492 177.830 176.300 0.062 0.000 1.187 177 D CA 0.072 54.098 54.000 0.044 0.000 0.875 177 D CB 0.825 41.656 40.800 0.052 0.000 1.136 177 D HN 0.406 nan 8.370 nan 0.000 0.469 178 Q N 1.433 121.262 119.800 0.049 0.000 2.230 178 Q HA -0.019 4.321 4.340 0.000 0.000 0.202 178 Q C 0.475 176.492 176.000 0.029 0.000 0.963 178 Q CA 0.366 56.189 55.803 0.034 0.000 0.866 178 Q CB 0.057 28.806 28.738 0.019 0.000 0.931 178 Q HN 0.355 nan 8.270 nan 0.000 0.452 179 S N 1.462 117.194 115.700 0.052 0.000 2.593 179 S HA -0.004 4.466 4.470 0.000 0.000 0.300 179 S C 0.129 174.669 174.600 -0.099 0.000 1.267 179 S CA 0.370 58.570 58.200 0.001 0.000 1.065 179 S CB 0.273 63.518 63.200 0.074 0.000 0.807 179 S HN 0.139 nan 8.310 nan 0.000 0.499 180 I N 3.380 123.839 120.570 -0.185 0.000 2.474 180 I HA 0.447 4.617 4.170 0.000 0.000 0.294 180 I C -0.213 175.662 176.117 -0.403 0.000 1.005 180 I CA -0.711 60.435 61.300 -0.258 0.000 1.113 180 I CB 1.446 39.362 38.000 -0.139 0.000 1.289 180 I HN 0.477 nan 8.210 nan 0.000 0.436 181 L N 5.964 126.818 121.223 -0.615 0.000 2.333 181 L HA 0.567 4.907 4.340 0.000 0.000 0.280 181 L C -0.175 176.511 176.870 -0.305 0.000 1.004 181 L CA 0.230 54.697 54.840 -0.622 0.000 0.820 181 L CB 1.311 42.686 42.059 -1.140 0.000 1.247 181 L HN 0.825 nan 8.230 nan 0.000 0.416 182 S N 3.836 119.486 115.700 -0.082 0.000 2.564 182 S HA 0.630 5.100 4.470 0.000 0.000 0.274 182 S C -0.627 174.014 174.600 0.068 0.000 1.124 182 S CA -0.856 57.380 58.200 0.059 0.000 0.869 182 S CB 1.359 64.567 63.200 0.013 0.000 1.105 182 S HN 0.416 nan 8.310 nan 0.000 0.472 183 I N 1.875 122.438 120.570 -0.013 0.000 2.322 183 I HA 0.243 4.413 4.170 0.000 0.000 0.292 183 I C -0.283 175.844 176.117 0.016 0.000 1.060 183 I CA -0.390 60.902 61.300 -0.014 0.000 1.309 183 I CB 0.024 37.877 38.000 -0.245 0.000 1.415 183 I HN 0.614 nan 8.210 nan 0.000 0.492 184 C N 4.403 123.746 119.300 0.071 0.000 2.370 184 C HA 0.430 4.890 4.460 0.000 0.000 0.354 184 C C 0.767 175.802 174.990 0.074 0.000 1.218 184 C CA -0.761 58.291 59.018 0.055 0.000 2.154 184 C CB 0.846 28.617 27.740 0.052 0.000 2.391 184 C HN 0.795 nan 8.230 nan 0.000 0.540 185 S N 1.497 117.224 115.700 0.044 0.000 2.565 185 S HA 0.278 4.748 4.470 0.000 0.000 0.274 185 S C 0.735 175.341 174.600 0.010 0.000 1.309 185 S CA -0.735 57.488 58.200 0.038 0.000 1.043 185 S CB 0.911 64.117 63.200 0.011 0.000 0.939 185 S HN 0.534 nan 8.310 nan 0.000 0.504 186 V N 1.508 121.404 119.914 -0.030 0.000 2.759 186 V HA 0.002 4.122 4.120 0.000 0.000 0.256 186 V C 0.615 176.615 176.094 -0.157 0.000 1.080 186 V CA 0.982 63.219 62.300 -0.105 0.000 1.101 186 V CB -0.849 30.780 31.823 -0.323 0.000 0.698 186 V HN 0.751 nan 8.190 nan 0.000 0.477 187 I N 1.459 121.939 120.570 -0.150 0.000 2.389 187 I HA 0.324 4.494 4.170 0.000 0.000 0.288 187 I C -0.177 175.903 176.117 -0.061 0.000 0.999 187 I CA -0.287 60.943 61.300 -0.117 0.000 1.129 187 I CB 1.259 39.181 38.000 -0.129 0.000 1.288 187 I HN 0.171 nan 8.210 nan 0.000 0.444 188 N N 8.452 127.126 118.700 -0.043 0.000 2.497 188 N HA 0.144 4.884 4.740 0.000 0.000 0.268 188 N C -1.824 173.672 175.510 -0.023 0.000 1.171 188 N CA -1.197 51.838 53.050 -0.024 0.000 0.948 188 N CB 1.814 40.291 38.487 -0.017 0.000 1.069 188 N HN 0.270 nan 8.380 nan 0.000 0.460 189 P HA -0.102 nan 4.420 nan 0.000 0.221 189 P C 1.014 178.307 177.300 -0.011 0.000 1.145 189 P CA 1.190 64.282 63.100 -0.012 0.000 0.795 189 P CB 0.169 31.864 31.700 -0.007 0.000 0.775 190 S N -1.347 114.347 115.700 -0.011 0.000 2.522 190 S HA 0.092 4.562 4.470 0.000 0.000 0.227 190 S C 1.932 176.525 174.600 -0.012 0.000 0.986 190 S CA 0.597 58.791 58.200 -0.009 0.000 0.929 190 S CB -0.915 62.281 63.200 -0.007 0.000 0.769 190 S HN 0.091 nan 8.310 nan 0.000 0.529 191 A N 1.673 124.484 122.820 -0.016 0.000 2.014 191 A HA 0.450 4.770 4.320 0.000 0.000 0.218 191 A C 2.350 179.923 177.584 -0.017 0.000 1.163 191 A CA 1.115 53.141 52.037 -0.019 0.000 0.652 191 A CB -1.099 17.885 19.000 -0.027 0.000 0.808 191 A HN 0.781 nan 8.150 nan 0.000 0.449 192 A N -0.188 122.623 122.820 -0.016 0.000 2.172 192 A HA 0.260 4.580 4.320 0.000 0.000 0.216 192 A C 1.216 178.795 177.584 -0.009 0.000 1.154 192 A CA 1.249 53.279 52.037 -0.013 0.000 0.701 192 A CB -0.504 18.490 19.000 -0.011 0.000 0.789 192 A HN 1.003 nan 8.150 nan 0.000 0.465 193 S N -2.315 113.380 115.700 -0.008 0.000 2.564 193 S HA 0.719 5.189 4.470 0.000 0.000 0.274 193 S C -0.279 174.317 174.600 -0.007 0.000 1.124 193 S CA -0.323 57.873 58.200 -0.006 0.000 0.869 193 S CB 1.363 64.560 63.200 -0.005 0.000 1.105 193 S HN 1.153 nan 8.310 nan 0.000 0.472 194 A N 2.856 125.673 122.820 -0.006 0.000 2.531 194 A HA 0.541 4.861 4.320 0.000 0.000 0.236 194 A C -1.739 175.842 177.584 -0.005 0.000 1.062 194 A CA -0.840 51.194 52.037 -0.005 0.000 0.760 194 A CB -0.974 18.023 19.000 -0.005 0.000 0.995 194 A HN 0.763 nan 8.150 nan 0.000 0.501 195 P HA 0.253 nan 4.420 nan 0.000 0.265 195 P C -0.671 176.627 177.300 -0.003 0.000 1.193 195 P CA 0.089 63.187 63.100 -0.004 0.000 0.765 195 P CB 0.562 32.260 31.700 -0.004 0.000 0.823 196 V N 1.978 121.890 119.914 -0.003 0.000 2.769 196 V HA 0.162 4.282 4.120 0.000 0.000 0.312 196 V C 2.009 178.102 176.094 -0.002 0.000 1.058 196 V CA -0.017 62.281 62.300 -0.003 0.000 0.952 196 V CB 1.287 33.108 31.823 -0.002 0.000 1.019 196 V HN 0.746 nan 8.190 nan 0.000 0.445 197 S N 2.126 117.825 115.700 -0.002 0.000 2.423 197 S HA -0.127 4.343 4.470 0.000 0.000 0.238 197 S C 1.066 175.665 174.600 -0.002 0.000 1.028 197 S CA 1.752 59.951 58.200 -0.002 0.000 1.000 197 S CB -0.176 63.023 63.200 -0.002 0.000 0.797 197 S HN 1.147 nan 8.310 nan 0.000 0.487 198 S N 0.077 115.776 115.700 -0.002 0.000 2.713 198 S HA 0.714 5.184 4.470 0.000 0.000 0.296 198 S C -0.461 174.138 174.600 -0.002 0.000 1.114 198 S CA -0.719 57.480 58.200 -0.002 0.000 0.997 198 S CB 1.325 64.524 63.200 -0.001 0.000 1.249 198 S HN 0.686 nan 8.310 nan 0.000 0.534 199 E N 0.000 120.199 120.200 -0.002 0.000 2.725 199 E HA 0.000 4.350 4.350 0.000 0.000 0.291 199 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 199 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 199 E HN 0.000 nan 8.360 nan 0.000 0.440