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 2fak_1_2 DATA FIRST_RESID 1 DATA SEQUENCE TSIMAVTFKK GVILGADLRT TTGAYIANRV TDKLTRVHDK IWCCRSGSAA DATA SEQUENCE DTQAIADIVQ YHLELYTSQY XGTPSTETAA SVFKELCYEN KDXNLTAGII DATA SEQUENCE VAGYDNKGEV YTIPLGGSVH KLPYAIAGSG STFIYGYCDK NFRENMSKEE DATA SEQUENCE TVDFIKHSLS QAIKWDGSSG GVIRMVVLTA AXGVERL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.732 174.700 0.054 0.000 1.109 1 T CA 0.000 62.128 62.100 0.047 0.000 1.349 1 T CB 0.000 68.892 68.868 0.040 0.000 0.612 2 S N 2.773 118.499 115.700 0.044 0.000 2.707 2 S HA 0.783 5.253 4.470 0.000 0.000 0.303 2 S C -0.474 174.140 174.600 0.024 0.000 1.132 2 S CA -0.811 57.413 58.200 0.040 0.000 1.046 2 S CB 0.463 63.690 63.200 0.045 0.000 1.004 2 S HN 0.738 nan 8.310 nan 0.000 0.483 3 I N 0.858 121.440 120.570 0.019 0.000 2.769 3 I HA 0.845 5.015 4.170 0.000 0.000 0.298 3 I C -0.848 175.275 176.117 0.009 0.000 1.128 3 I CA -1.212 60.099 61.300 0.018 0.000 1.031 3 I CB 2.184 40.200 38.000 0.026 0.000 1.235 3 I HN 0.727 nan 8.210 nan 0.000 0.423 4 M N 3.567 123.178 119.600 0.018 0.000 2.603 4 M HA 0.924 5.404 4.480 0.000 0.000 0.275 4 M C -2.099 174.239 176.300 0.062 0.000 1.226 4 M CA -0.642 54.675 55.300 0.030 0.000 0.870 4 M CB 2.404 35.017 32.600 0.023 0.000 1.716 4 M HN 0.845 nan 8.290 nan 0.000 0.482 5 A N 1.703 124.578 122.820 0.092 0.000 2.398 5 A HA 0.799 5.119 4.320 0.000 0.000 0.301 5 A C -1.464 176.235 177.584 0.192 0.000 1.041 5 A CA -0.703 51.408 52.037 0.123 0.000 0.711 5 A CB 1.880 20.937 19.000 0.095 0.000 1.240 5 A HN 0.770 nan 8.150 nan 0.000 0.420 6 V N 2.186 122.247 119.914 0.244 0.000 2.483 6 V HA 0.599 4.719 4.120 0.000 0.000 0.297 6 V C 0.496 176.811 176.094 0.369 0.000 1.027 6 V CA -0.301 62.202 62.300 0.338 0.000 0.855 6 V CB 1.664 33.743 31.823 0.427 0.000 0.995 6 V HN 1.081 nan 8.190 nan 0.000 0.424 7 T N 2.419 117.180 114.554 0.344 0.000 2.910 7 T HA 0.783 5.133 4.350 0.000 0.000 0.293 7 T C -0.591 174.353 174.700 0.406 0.000 1.015 7 T CA -0.262 62.017 62.100 0.299 0.000 1.094 7 T CB 1.070 70.043 68.868 0.175 0.000 0.968 7 T HN 0.806 nan 8.240 nan 0.000 0.521 8 F N -1.017 119.009 119.950 0.126 0.000 2.754 8 F HA 0.599 5.126 4.527 0.000 0.000 0.320 8 F C -0.123 175.711 175.800 0.056 0.000 1.156 8 F CA -1.904 56.139 58.000 0.072 0.000 0.950 8 F CB 1.411 40.443 39.000 0.052 0.000 1.388 8 F HN 0.670 nan 8.300 nan 0.000 0.485 9 K N 2.495 122.919 120.400 0.040 0.000 2.281 9 K HA -0.157 4.163 4.320 0.000 0.000 0.255 9 K C 0.845 177.264 176.600 -0.302 0.000 1.300 9 K CA 0.161 56.404 56.287 -0.074 0.000 1.289 9 K CB 0.200 32.754 32.500 0.090 0.000 0.778 9 K HN 0.689 nan 8.250 nan 0.000 0.500 10 K N 3.520 123.858 120.400 -0.105 0.000 3.032 10 K HA -0.152 4.168 4.320 0.000 0.000 0.233 10 K C 0.288 176.834 176.600 -0.090 0.000 0.779 10 K CA 1.063 57.310 56.287 -0.066 0.000 0.962 10 K CB -0.657 31.822 32.500 -0.034 0.000 0.823 10 K HN 0.769 nan 8.250 nan 0.000 0.444 11 G N -1.070 107.050 108.800 -1.133 0.000 3.054 11 G HA2 0.394 4.354 3.960 0.000 0.000 0.201 11 G HA3 0.394 4.354 3.960 0.000 0.000 0.201 11 G C -0.789 173.960 174.900 -0.252 0.000 1.694 11 G CA 0.080 44.965 45.100 -0.359 0.000 0.742 11 G HN 0.186 nan 8.290 nan 0.000 0.790 12 V N -0.053 119.945 119.914 0.140 0.000 3.098 12 V HA 0.602 4.722 4.120 0.000 0.000 0.294 12 V C -1.789 174.525 176.094 0.367 0.000 1.351 12 V CA -0.765 61.738 62.300 0.338 0.000 0.999 12 V CB 2.055 34.004 31.823 0.210 0.000 1.104 12 V HN 0.492 nan 8.190 nan 0.000 0.438 13 I N 5.810 126.566 120.570 0.310 0.000 2.498 13 I HA 0.505 4.675 4.170 0.000 0.000 0.290 13 I C -1.241 174.938 176.117 0.104 0.000 1.032 13 I CA -0.763 60.627 61.300 0.150 0.000 1.073 13 I CB 1.922 39.963 38.000 0.068 0.000 1.251 13 I HN 0.363 nan 8.210 nan 0.000 0.426 14 L N 5.030 126.279 121.223 0.044 0.000 2.322 14 L HA 0.834 5.174 4.340 0.000 0.000 0.279 14 L C 0.451 177.337 176.870 0.025 0.000 1.036 14 L CA 0.024 54.895 54.840 0.051 0.000 0.807 14 L CB 1.664 43.762 42.059 0.065 0.000 1.226 14 L HN 0.697 nan 8.230 nan 0.000 0.433 15 G N 0.822 109.641 108.800 0.033 0.000 2.619 15 G HA2 0.909 4.869 3.960 0.000 0.000 0.296 15 G HA3 0.909 4.869 3.960 0.000 0.000 0.296 15 G C -1.869 173.042 174.900 0.019 0.000 1.334 15 G CA -0.187 44.921 45.100 0.014 0.000 0.934 15 G HN 0.862 nan 8.290 nan 0.000 0.476 16 A N 0.753 123.581 122.820 0.013 0.000 2.597 16 A HA 0.654 4.974 4.320 0.000 0.000 0.292 16 A C -1.328 176.261 177.584 0.008 0.000 1.057 16 A CA -0.628 51.419 52.037 0.017 0.000 0.674 16 A CB 1.264 20.286 19.000 0.037 0.000 1.278 16 A HN 0.974 nan 8.150 nan 0.000 0.416 17 D N 0.651 121.056 120.400 0.007 0.000 2.302 17 D HA 0.606 5.246 4.640 0.000 0.000 0.248 17 D C 0.930 177.233 176.300 0.005 0.000 1.094 17 D CA 0.352 54.351 54.000 -0.002 0.000 0.897 17 D CB 1.606 42.405 40.800 -0.002 0.000 1.200 17 D HN 0.942 nan 8.370 nan 0.000 0.429 18 L N -0.309 120.828 121.223 -0.143 0.000 2.155 18 L HA -0.172 4.168 4.340 0.000 0.000 0.495 18 L C 0.479 177.305 176.870 -0.075 0.000 1.263 18 L CA 0.589 55.328 54.840 -0.169 0.000 3.265 18 L CB -1.095 40.677 42.059 -0.477 0.000 1.006 18 L HN 0.872 nan 8.230 nan 0.000 0.808 19 R N 0.473 120.968 120.500 -0.009 0.000 8.268 19 R HA 0.170 4.510 4.340 0.000 0.000 0.243 19 R C -1.222 175.072 176.300 -0.010 0.000 0.833 19 R CA 0.607 56.695 56.100 -0.021 0.000 2.008 19 R CB -0.268 30.016 30.300 -0.027 0.000 1.137 19 R HN 0.446 nan 8.270 nan 0.000 0.986 20 T N 1.029 115.571 114.554 -0.020 0.000 2.841 20 T HA 0.755 5.105 4.350 0.000 0.000 0.283 20 T C -0.281 174.408 174.700 -0.018 0.000 1.000 20 T CA 0.123 62.221 62.100 -0.004 0.000 0.977 20 T CB 1.894 70.768 68.868 0.009 0.000 0.979 20 T HN 0.733 nan 8.240 nan 0.000 0.446 21 T N -0.705 113.852 114.554 0.004 0.000 2.916 21 T HA 0.761 5.111 4.350 0.000 0.000 0.292 21 T C -0.325 174.406 174.700 0.053 0.000 1.055 21 T CA -0.885 61.222 62.100 0.012 0.000 1.009 21 T CB 1.674 70.549 68.868 0.012 0.000 1.118 21 T HN 0.962 nan 8.240 nan 0.000 0.497 22 T N -0.799 113.812 114.554 0.094 0.000 3.068 22 T HA 0.683 5.033 4.350 0.000 0.000 0.364 22 T C 0.872 175.640 174.700 0.114 0.000 1.161 22 T CA -0.043 62.119 62.100 0.103 0.000 1.155 22 T CB 0.225 69.170 68.868 0.128 0.000 1.060 22 T HN 1.904 nan 8.240 nan 0.000 0.513 23 G N 2.683 111.531 108.800 0.080 0.000 2.498 23 G HA2 0.016 3.976 3.960 0.000 0.000 0.251 23 G HA3 0.016 3.976 3.960 0.000 0.000 0.251 23 G C 0.908 175.857 174.900 0.081 0.000 1.170 23 G CA -0.102 45.043 45.100 0.075 0.000 0.944 23 G HN 1.607 nan 8.290 nan 0.000 0.567 24 A N -0.929 121.946 122.820 0.092 0.000 2.251 24 A HA 0.544 4.864 4.320 0.000 0.000 0.209 24 A C 0.755 178.406 177.584 0.111 0.000 1.187 24 A CA 1.296 53.382 52.037 0.082 0.000 0.823 24 A CB -0.119 18.923 19.000 0.070 0.000 0.846 24 A HN 1.529 nan 8.150 nan 0.000 0.486 25 Y N 0.405 120.712 120.300 0.012 0.000 2.335 25 Y HA 0.482 5.032 4.550 0.000 0.000 0.331 25 Y C -0.063 175.843 175.900 0.011 0.000 1.094 25 Y CA -1.169 56.937 58.100 0.009 0.000 1.253 25 Y CB 0.403 38.868 38.460 0.009 0.000 1.203 25 Y HN 0.137 nan 8.280 nan 0.000 0.508 26 I N 7.746 127.911 120.570 -0.675 0.000 2.256 26 I HA 0.176 4.346 4.170 0.000 0.000 0.294 26 I C 1.117 176.777 176.117 -0.761 0.000 1.127 26 I CA 0.033 61.031 61.300 -0.504 0.000 1.247 26 I CB 0.582 38.385 38.000 -0.328 0.000 1.460 26 I HN 0.907 nan 8.210 nan 0.000 0.511 27 A N 5.272 127.859 122.820 -0.389 0.000 1.902 27 A HA -0.133 4.187 4.320 0.000 0.000 0.217 27 A C 1.093 178.625 177.584 -0.086 0.000 1.181 27 A CA 1.515 53.484 52.037 -0.112 0.000 0.623 27 A CB -0.154 18.900 19.000 0.090 0.000 0.818 27 A HN 0.658 nan 8.150 nan 0.000 0.443 28 N N -1.347 117.298 118.700 -0.092 0.000 2.371 28 N HA 0.268 5.008 4.740 0.000 0.000 0.291 28 N C 0.135 175.603 175.510 -0.069 0.000 1.053 28 N CA -0.495 52.523 53.050 -0.054 0.000 0.870 28 N CB 1.386 39.865 38.487 -0.013 0.000 1.503 28 N HN 0.362 nan 8.380 nan 0.000 0.485 29 R N 1.396 121.857 120.500 -0.066 0.000 2.397 29 R HA 0.220 4.560 4.340 0.000 0.000 0.241 29 R C 0.120 176.400 176.300 -0.034 0.000 0.914 29 R CA 0.133 56.197 56.100 -0.060 0.000 1.071 29 R CB -0.085 30.171 30.300 -0.073 0.000 1.116 29 R HN 0.186 nan 8.270 nan 0.000 0.524 30 V N -1.923 117.979 119.914 -0.020 0.000 2.841 30 V HA 0.321 4.441 4.120 0.000 0.000 0.363 30 V C -0.286 175.811 176.094 0.006 0.000 1.330 30 V CA -0.724 61.571 62.300 -0.007 0.000 1.207 30 V CB 0.352 32.173 31.823 -0.004 0.000 1.318 30 V HN 0.040 nan 8.190 nan 0.000 0.603 31 T N 1.899 116.456 114.554 0.006 0.000 2.926 31 T HA 0.251 4.601 4.350 0.000 0.000 0.307 31 T C -0.243 174.477 174.700 0.033 0.000 1.059 31 T CA 0.789 62.901 62.100 0.020 0.000 1.122 31 T CB 1.107 69.986 68.868 0.018 0.000 0.972 31 T HN 0.664 nan 8.240 nan 0.000 0.545 32 D N 1.128 121.556 120.400 0.048 0.000 2.460 32 D HA 0.235 4.875 4.640 0.000 0.000 0.232 32 D C 0.483 176.832 176.300 0.081 0.000 1.079 32 D CA -0.607 53.435 54.000 0.070 0.000 0.864 32 D CB 0.634 41.485 40.800 0.085 0.000 1.048 32 D HN 0.361 nan 8.370 nan 0.000 0.523 33 K N 2.436 122.884 120.400 0.080 0.000 2.444 33 K HA 0.198 4.518 4.320 0.000 0.000 0.193 33 K C 0.211 176.883 176.600 0.119 0.000 1.024 33 K CA 0.125 56.462 56.287 0.084 0.000 1.077 33 K CB 0.466 33.004 32.500 0.063 0.000 0.833 33 K HN 0.354 nan 8.250 nan 0.000 0.517 34 L N 1.776 123.099 121.223 0.166 0.000 2.264 34 L HA 0.230 4.570 4.340 0.000 0.000 0.287 34 L C -0.329 176.748 176.870 0.345 0.000 1.039 34 L CA -0.391 54.612 54.840 0.272 0.000 0.829 34 L CB 1.278 43.504 42.059 0.277 0.000 1.211 34 L HN -0.100 nan 8.230 nan 0.000 0.427 35 T N 2.760 117.461 114.554 0.245 0.000 2.823 35 T HA 0.352 4.702 4.350 0.000 0.000 0.279 35 T C -0.088 174.468 174.700 -0.241 0.000 0.998 35 T CA -0.597 61.525 62.100 0.036 0.000 0.994 35 T CB 1.944 70.843 68.868 0.052 0.000 0.960 35 T HN 0.408 nan 8.240 nan 0.000 0.448 36 R N 2.507 122.545 120.500 -0.770 0.000 2.254 36 R HA 0.376 4.717 4.340 0.000 0.000 0.318 36 R C 0.796 176.807 176.300 -0.482 0.000 1.031 36 R CA -0.173 55.172 56.100 -1.258 0.000 0.905 36 R CB 0.634 29.977 30.300 -1.595 0.000 1.050 36 R HN 0.594 nan 8.270 nan 0.000 0.456 37 V N 0.444 120.200 119.914 -0.265 0.000 3.635 37 V HA 0.323 4.443 4.120 0.000 0.000 0.266 37 V C -0.131 176.001 176.094 0.063 0.000 1.316 37 V CA 0.190 62.471 62.300 -0.032 0.000 1.060 37 V CB -0.255 31.637 31.823 0.115 0.000 0.820 37 V HN 0.819 nan 8.190 nan 0.000 0.447 38 H N -0.981 118.020 119.070 -0.114 0.000 3.024 38 H HA 0.330 4.886 4.556 0.000 0.000 0.324 38 H C 0.248 175.599 175.328 0.040 0.000 1.347 38 H CA -0.140 55.898 56.048 -0.017 0.000 1.182 38 H CB 1.378 31.165 29.762 0.043 0.000 1.889 38 H HN -0.088 nan 8.280 nan 0.000 0.528 39 D N 1.511 121.665 120.400 -0.410 0.000 2.192 39 D HA -0.193 4.447 4.640 0.000 0.000 0.189 39 D C 0.278 176.717 176.300 0.231 0.000 1.007 39 D CA 1.774 55.712 54.000 -0.102 0.000 0.859 39 D CB 0.239 40.910 40.800 -0.214 0.000 0.936 39 D HN 0.398 nan 8.370 nan 0.000 0.447 40 K N -0.430 120.129 120.400 0.265 0.000 2.646 40 K HA 0.252 4.572 4.320 0.000 0.000 0.206 40 K C -0.406 176.466 176.600 0.454 0.000 1.069 40 K CA -0.139 56.386 56.287 0.396 0.000 1.067 40 K CB 1.477 34.173 32.500 0.326 0.000 0.807 40 K HN 0.028 nan 8.250 nan 0.000 0.482 41 I N 1.073 121.928 120.570 0.475 0.000 2.439 41 I HA 0.305 4.475 4.170 0.000 0.000 0.283 41 I C -0.831 175.532 176.117 0.410 0.000 1.023 41 I CA -0.513 61.028 61.300 0.400 0.000 1.100 41 I CB 0.612 38.783 38.000 0.284 0.000 1.238 41 I HN 0.026 nan 8.210 nan 0.000 0.445 42 W N 5.869 127.261 121.300 0.154 0.000 2.804 42 W HA 0.694 5.354 4.660 0.000 0.000 0.352 42 W C -0.030 176.549 176.519 0.100 0.000 1.153 42 W CA -0.420 57.005 57.345 0.133 0.000 1.119 42 W CB 1.450 30.974 29.460 0.107 0.000 1.448 42 W HN 0.639 nan 8.180 nan 0.000 0.600 43 C N -0.672 118.805 119.300 0.295 0.000 3.090 43 C HA 0.849 5.309 4.460 0.000 0.000 0.305 43 C C -0.796 174.262 174.990 0.113 0.000 1.292 43 C CA -1.108 57.970 59.018 0.100 0.000 1.482 43 C CB 0.706 28.388 27.740 -0.096 0.000 1.897 43 C HN 0.631 nan 8.230 nan 0.000 0.469 44 C N 2.187 121.508 119.300 0.035 0.000 2.329 44 C HA 0.750 5.210 4.460 0.000 0.000 0.329 44 C C 0.305 175.305 174.990 0.017 0.000 1.275 44 C CA -0.329 58.719 59.018 0.050 0.000 1.726 44 C CB 0.175 27.940 27.740 0.041 0.000 2.291 44 C HN 0.945 nan 8.230 nan 0.000 0.514 45 R N 2.028 122.555 120.500 0.046 0.000 2.393 45 R HA 0.692 5.032 4.340 0.000 0.000 0.310 45 R C -0.291 176.035 176.300 0.042 0.000 0.968 45 R CA 0.062 56.189 56.100 0.045 0.000 0.867 45 R CB 1.786 32.127 30.300 0.070 0.000 1.124 45 R HN 0.918 nan 8.270 nan 0.000 0.450 46 S N 0.612 116.335 115.700 0.038 0.000 2.588 46 S HA 0.874 5.344 4.470 0.000 0.000 0.275 46 S C 0.206 174.830 174.600 0.041 0.000 1.130 46 S CA -0.087 58.136 58.200 0.038 0.000 0.855 46 S CB 2.400 65.619 63.200 0.032 0.000 1.116 46 S HN 0.918 nan 8.310 nan 0.000 0.472 47 G N 1.514 110.337 108.800 0.039 0.000 2.601 47 G HA2 -0.037 3.923 3.960 0.000 0.000 0.224 47 G HA3 -0.037 3.923 3.960 0.000 0.000 0.224 47 G C 0.033 174.957 174.900 0.040 0.000 1.171 47 G CA -0.068 45.055 45.100 0.039 0.000 1.009 47 G HN 2.058 nan 8.290 nan 0.000 0.589 48 S N 1.446 117.171 115.700 0.042 0.000 2.481 48 S HA 0.591 5.061 4.470 0.000 0.000 0.276 48 S C 1.631 176.258 174.600 0.045 0.000 1.247 48 S CA 0.618 58.843 58.200 0.040 0.000 1.053 48 S CB 1.029 64.252 63.200 0.038 0.000 0.925 48 S HN 2.061 nan 8.310 nan 0.000 0.491 49 A N 5.685 128.530 122.820 0.042 0.000 1.902 49 A HA 0.117 4.437 4.320 0.000 0.000 0.217 49 A C 2.399 180.009 177.584 0.042 0.000 1.181 49 A CA 1.746 53.809 52.037 0.043 0.000 0.623 49 A CB -1.419 17.604 19.000 0.039 0.000 0.818 49 A HN 1.259 nan 8.150 nan 0.000 0.443 50 A N -0.008 122.834 122.820 0.037 0.000 1.877 50 A HA -0.186 4.134 4.320 0.000 0.000 0.216 50 A C 1.806 179.412 177.584 0.037 0.000 1.186 50 A CA 1.920 53.977 52.037 0.033 0.000 0.620 50 A CB -0.591 18.425 19.000 0.027 0.000 0.822 50 A HN 0.465 nan 8.150 nan 0.000 0.443 51 D N -0.399 120.026 120.400 0.042 0.000 2.097 51 D HA -0.124 4.516 4.640 0.000 0.000 0.197 51 D C 2.382 178.722 176.300 0.067 0.000 0.984 51 D CA 2.259 56.288 54.000 0.049 0.000 0.826 51 D CB -0.749 40.080 40.800 0.048 0.000 0.973 51 D HN 0.619 nan 8.370 nan 0.000 0.460 52 T N -1.356 113.244 114.554 0.076 0.000 2.821 52 T HA -0.142 4.208 4.350 0.000 0.000 0.267 52 T C 1.952 176.715 174.700 0.106 0.000 1.046 52 T CA 1.026 63.191 62.100 0.107 0.000 1.139 52 T CB -0.267 68.660 68.868 0.097 0.000 0.871 52 T HN 0.118 nan 8.240 nan 0.000 0.454 53 Q N 0.920 120.763 119.800 0.073 0.000 2.020 53 Q HA 0.045 4.385 4.340 0.000 0.000 0.202 53 Q C 2.871 178.899 176.000 0.047 0.000 0.982 53 Q CA 1.552 57.390 55.803 0.058 0.000 0.838 53 Q CB -0.508 28.254 28.738 0.040 0.000 0.899 53 Q HN 0.725 nan 8.270 nan 0.000 0.423 54 A N 0.821 123.664 122.820 0.038 0.000 1.908 54 A HA -0.205 4.115 4.320 0.000 0.000 0.218 54 A C 2.019 179.618 177.584 0.025 0.000 1.181 54 A CA 1.317 53.368 52.037 0.023 0.000 0.627 54 A CB -0.722 18.290 19.000 0.020 0.000 0.818 54 A HN 0.335 nan 8.150 nan 0.000 0.445 55 I N -0.412 120.189 120.570 0.051 0.000 2.179 55 I HA -0.285 3.885 4.170 0.000 0.000 0.242 55 I C 3.018 179.128 176.117 -0.011 0.000 1.088 55 I CA 1.061 62.388 61.300 0.044 0.000 1.357 55 I CB -0.397 37.680 38.000 0.129 0.000 1.051 55 I HN 0.373 nan 8.210 nan 0.000 0.409 56 A N 0.660 123.529 122.820 0.082 0.000 1.883 56 A HA -0.272 4.048 4.320 0.000 0.000 0.217 56 A C 1.938 179.514 177.584 -0.014 0.000 1.186 56 A CA 2.278 54.361 52.037 0.075 0.000 0.624 56 A CB -0.740 18.356 19.000 0.161 0.000 0.822 56 A HN 0.358 nan 8.150 nan 0.000 0.444 57 D N -0.006 120.396 120.400 0.003 0.000 2.133 57 D HA -0.157 4.483 4.640 0.000 0.000 0.195 57 D C 1.779 178.077 176.300 -0.003 0.000 0.997 57 D CA 1.363 55.358 54.000 -0.008 0.000 0.840 57 D CB -0.378 40.413 40.800 -0.016 0.000 0.947 57 D HN 0.552 nan 8.370 nan 0.000 0.452 58 I N 0.124 120.690 120.570 -0.006 0.000 2.252 58 I HA -0.199 3.971 4.170 0.000 0.000 0.245 58 I C 2.340 178.510 176.117 0.088 0.000 1.102 58 I CA 0.436 61.768 61.300 0.053 0.000 1.385 58 I CB -0.042 37.995 38.000 0.063 0.000 1.064 58 I HN -0.103 nan 8.210 nan 0.000 0.414 59 V N 0.506 120.365 119.914 -0.093 0.000 2.295 59 V HA -0.344 3.776 4.120 0.000 0.000 0.246 59 V C 2.486 178.539 176.094 -0.070 0.000 1.049 59 V CA 2.134 64.309 62.300 -0.208 0.000 1.024 59 V CB -0.738 30.631 31.823 -0.757 0.000 0.648 59 V HN 0.513 nan 8.190 nan 0.000 0.447 60 Q N -1.038 118.737 119.800 -0.042 0.000 2.135 60 Q HA -0.288 4.053 4.340 0.000 0.000 0.204 60 Q C 2.219 178.257 176.000 0.063 0.000 0.981 60 Q CA 2.353 58.164 55.803 0.013 0.000 0.856 60 Q CB -0.311 28.433 28.738 0.010 0.000 0.902 60 Q HN 0.766 nan 8.270 nan 0.000 0.425 61 Y N 0.311 120.567 120.300 -0.074 0.000 2.114 61 Y HA -0.273 4.277 4.550 0.000 0.000 0.284 61 Y C 2.132 177.962 175.900 -0.117 0.000 1.143 61 Y CA 2.131 60.164 58.100 -0.112 0.000 1.135 61 Y CB -0.622 37.729 38.460 -0.180 0.000 0.980 61 Y HN 0.267 nan 8.280 nan 0.000 0.499 62 H N 0.157 119.111 119.070 -0.193 0.000 2.352 62 H HA -0.148 4.408 4.556 0.000 0.000 0.299 62 H C 2.387 177.613 175.328 -0.170 0.000 1.097 62 H CA 2.115 58.003 56.048 -0.267 0.000 1.311 62 H CB -0.385 29.284 29.762 -0.154 0.000 1.377 62 H HN 0.379 nan 8.280 nan 0.000 0.504 63 L N 0.309 121.524 121.223 -0.012 0.000 2.093 63 L HA -0.129 4.211 4.340 0.000 0.000 0.208 63 L C 2.558 179.413 176.870 -0.024 0.000 1.085 63 L CA 1.186 55.985 54.840 -0.069 0.000 0.755 63 L CB -0.395 41.571 42.059 -0.154 0.000 0.904 63 L HN 0.286 nan 8.230 nan 0.000 0.435 64 E N 0.728 120.922 120.200 -0.009 0.000 2.106 64 E HA -0.254 4.096 4.350 0.000 0.000 0.192 64 E C 2.217 178.786 176.600 -0.051 0.000 0.984 64 E CA 0.944 57.356 56.400 0.021 0.000 0.806 64 E CB 0.059 29.783 29.700 0.040 0.000 0.750 64 E HN 0.290 nan 8.360 nan 0.000 0.458 65 L N 0.074 121.201 121.223 -0.159 0.000 2.072 65 L HA -0.080 4.260 4.340 0.000 0.000 0.205 65 L C 2.170 178.932 176.870 -0.179 0.000 1.079 65 L CA 1.603 56.316 54.840 -0.213 0.000 0.752 65 L CB -0.733 41.101 42.059 -0.376 0.000 0.906 65 L HN 0.266 nan 8.230 nan 0.000 0.436 66 Y N -0.048 120.132 120.300 -0.200 0.000 2.165 66 Y HA -0.311 4.239 4.550 0.000 0.000 0.286 66 Y C 2.318 178.093 175.900 -0.208 0.000 1.155 66 Y CA 2.474 60.479 58.100 -0.159 0.000 1.164 66 Y CB -0.464 37.981 38.460 -0.024 0.000 0.978 66 Y HN 0.188 nan 8.280 nan 0.000 0.513 67 T N -0.802 113.790 114.554 0.063 0.000 2.867 67 T HA -0.146 4.204 4.350 0.000 0.000 0.268 67 T C 1.997 176.643 174.700 -0.090 0.000 1.057 67 T CA 1.472 63.596 62.100 0.040 0.000 1.136 67 T CB -0.320 68.629 68.868 0.136 0.000 0.874 67 T HN 0.317 nan 8.240 nan 0.000 0.466 68 S N 1.294 116.911 115.700 -0.139 0.000 2.423 68 S HA -0.067 4.403 4.470 0.000 0.000 0.231 68 S C 2.090 176.537 174.600 -0.255 0.000 1.014 68 S CA 0.925 59.034 58.200 -0.151 0.000 0.965 68 S CB -0.138 62.980 63.200 -0.136 0.000 0.785 68 S HN 0.583 nan 8.310 nan 0.000 0.495 69 Q N -1.306 118.201 119.800 -0.489 0.000 2.387 69 Q HA 0.200 4.540 4.340 0.000 0.000 0.212 69 Q C -0.151 175.431 176.000 -0.697 0.000 0.925 69 Q CA 0.517 55.876 55.803 -0.740 0.000 0.901 69 Q CB 0.339 28.293 28.738 -1.307 0.000 1.020 69 Q HN 0.563 nan 8.270 nan 0.000 0.545 73 T N 3.237 117.919 114.554 0.213 0.000 2.908 73 T HA 0.384 4.734 4.350 0.000 0.000 0.301 73 T C -1.815 173.028 174.700 0.239 0.000 1.019 73 T CA 0.229 62.472 62.100 0.238 0.000 1.152 73 T CB 0.813 69.823 68.868 0.238 0.000 0.966 73 T HN 0.473 nan 8.240 nan 0.000 0.540 74 P HA 0.270 nan 4.420 nan 0.000 0.281 74 P C -0.274 176.962 177.300 -0.106 0.000 1.249 74 P CA -0.679 62.304 63.100 -0.195 0.000 0.810 74 P CB 0.913 32.201 31.700 -0.686 0.000 1.008 75 S N 0.716 116.351 115.700 -0.108 0.000 2.624 75 S HA 0.118 4.588 4.470 0.000 0.000 0.263 75 S C 1.266 175.832 174.600 -0.057 0.000 1.287 75 S CA -0.096 58.078 58.200 -0.044 0.000 0.990 75 S CB -0.303 62.877 63.200 -0.034 0.000 0.950 75 S HN 0.459 nan 8.310 nan 0.000 0.561 76 T N 0.502 115.068 114.554 0.020 0.000 2.915 76 T HA -0.050 4.300 4.350 0.000 0.000 0.269 76 T C 1.579 176.223 174.700 -0.093 0.000 1.071 76 T CA 1.439 63.577 62.100 0.064 0.000 1.132 76 T CB -0.393 68.599 68.868 0.206 0.000 0.878 76 T HN 0.810 nan 8.240 nan 0.000 0.479 77 E N 0.496 120.607 120.200 -0.149 0.000 2.152 77 E HA -0.114 4.236 4.350 0.000 0.000 0.192 77 E C 1.910 178.291 176.600 -0.365 0.000 0.983 77 E CA 0.977 57.111 56.400 -0.443 0.000 0.818 77 E CB 0.052 29.649 29.700 -0.173 0.000 0.758 77 E HN 0.336 nan 8.360 nan 0.000 0.467 78 T N 0.221 114.626 114.554 -0.249 0.000 2.904 78 T HA -0.025 4.325 4.350 0.000 0.000 0.267 78 T C 1.715 176.266 174.700 -0.247 0.000 1.059 78 T CA 0.965 62.906 62.100 -0.265 0.000 1.137 78 T CB -0.064 68.586 68.868 -0.364 0.000 0.879 78 T HN 0.282 nan 8.240 nan 0.000 0.467 79 A N 1.336 124.041 122.820 -0.191 0.000 1.897 79 A HA 0.266 4.586 4.320 0.000 0.000 0.215 79 A C 2.597 180.219 177.584 0.064 0.000 1.181 79 A CA 1.572 53.574 52.037 -0.059 0.000 0.620 79 A CB -0.952 18.074 19.000 0.044 0.000 0.821 79 A HN 0.477 nan 8.150 nan 0.000 0.443 80 A N -0.797 121.966 122.820 -0.095 0.000 1.969 80 A HA -0.075 4.245 4.320 0.000 0.000 0.218 80 A C 2.439 179.975 177.584 -0.079 0.000 1.169 80 A CA 2.044 54.015 52.037 -0.110 0.000 0.635 80 A CB -0.796 17.885 19.000 -0.531 0.000 0.810 80 A HN 0.542 nan 8.150 nan 0.000 0.445 81 S N -0.727 114.872 115.700 -0.167 0.000 2.368 81 S HA -0.103 4.367 4.470 0.000 0.000 0.224 81 S C 1.888 176.431 174.600 -0.095 0.000 1.029 81 S CA 1.524 59.642 58.200 -0.138 0.000 0.988 81 S CB -0.392 62.708 63.200 -0.167 0.000 0.838 81 S HN 0.281 nan 8.310 nan 0.000 0.462 82 V N 1.023 120.867 119.914 -0.117 0.000 2.358 82 V HA -0.069 4.051 4.120 0.000 0.000 0.246 82 V C 2.056 178.082 176.094 -0.113 0.000 1.047 82 V CA 1.769 63.962 62.300 -0.178 0.000 1.035 82 V CB -0.833 30.830 31.823 -0.267 0.000 0.658 82 V HN 0.485 nan 8.190 nan 0.000 0.452 83 F N 0.628 120.535 119.950 -0.072 0.000 2.126 83 F HA -0.177 4.350 4.527 0.000 0.000 0.299 83 F C 2.504 178.295 175.800 -0.015 0.000 1.096 83 F CA 2.088 60.073 58.000 -0.025 0.000 1.255 83 F CB -0.372 38.620 39.000 -0.014 0.000 0.997 83 F HN 0.017 nan 8.300 nan 0.000 0.479 84 K N 0.600 121.099 120.400 0.166 0.000 2.026 84 K HA -0.242 4.078 4.320 0.000 0.000 0.208 84 K C 2.068 178.720 176.600 0.087 0.000 1.048 84 K CA 1.802 58.142 56.287 0.090 0.000 0.929 84 K CB -0.330 32.170 32.500 -0.001 0.000 0.713 84 K HN 0.148 nan 8.250 nan 0.000 0.439 85 E N 1.051 121.270 120.200 0.032 0.000 2.049 85 E HA -0.170 4.180 4.350 0.000 0.000 0.198 85 E C 2.136 178.781 176.600 0.075 0.000 1.007 85 E CA 1.631 58.055 56.400 0.039 0.000 0.809 85 E CB -0.297 29.379 29.700 -0.040 0.000 0.749 85 E HN 0.336 nan 8.360 nan 0.000 0.450 86 L N -0.575 120.673 121.223 0.042 0.000 1.994 86 L HA -0.250 4.090 4.340 0.000 0.000 0.208 86 L C 2.677 179.598 176.870 0.084 0.000 1.071 86 L CA 1.352 56.221 54.840 0.050 0.000 0.745 86 L CB -0.624 41.450 42.059 0.025 0.000 0.892 86 L HN 0.316 nan 8.230 nan 0.000 0.431 87 C N -1.387 117.988 119.300 0.124 0.000 2.425 87 C HA -0.213 4.247 4.460 0.000 0.000 0.277 87 C C 2.734 177.806 174.990 0.137 0.000 1.280 87 C CA 0.581 59.678 59.018 0.131 0.000 1.744 87 C CB -0.787 27.046 27.740 0.156 0.000 1.989 87 C HN 0.519 nan 8.230 nan 0.000 0.491 88 Y N 1.638 121.954 120.300 0.026 0.000 2.176 88 Y HA -0.070 4.480 4.550 0.000 0.000 0.291 88 Y C 2.429 178.336 175.900 0.012 0.000 1.122 88 Y CA 1.681 59.790 58.100 0.015 0.000 1.128 88 Y CB -0.235 38.227 38.460 0.003 0.000 1.005 88 Y HN 0.095 nan 8.280 nan 0.000 0.509 89 E N 0.625 120.840 120.200 0.025 0.000 2.209 89 E HA -0.156 4.194 4.350 0.000 0.000 0.196 89 E C 0.521 177.063 176.600 -0.096 0.000 0.993 89 E CA 1.230 57.590 56.400 -0.068 0.000 0.819 89 E CB -0.219 29.505 29.700 0.039 0.000 0.745 89 E HN 0.496 nan 8.360 nan 0.000 0.477 90 N N -0.150 118.518 118.700 -0.053 0.000 2.338 90 N HA 0.012 4.752 4.740 0.000 0.000 0.251 90 N C 0.658 176.144 175.510 -0.039 0.000 1.199 90 N CA 0.055 53.082 53.050 -0.038 0.000 0.879 90 N CB 0.615 39.101 38.487 -0.001 0.000 1.159 90 N HN 0.236 nan 8.380 nan 0.000 0.514 91 K N -0.288 120.066 120.400 -0.077 0.000 2.218 91 K HA -0.092 4.228 4.320 0.000 0.000 0.205 91 K C 0.247 176.824 176.600 -0.038 0.000 1.046 91 K CA 0.944 57.200 56.287 -0.051 0.000 0.933 91 K CB 0.102 32.547 32.500 -0.091 0.000 0.728 91 K HN -0.073 nan 8.250 nan 0.000 0.454 95 L N 0.609 121.840 121.223 0.013 0.000 2.354 95 L HA 0.635 4.975 4.340 0.000 0.000 0.264 95 L C -0.279 176.609 176.870 0.030 0.000 1.008 95 L CA -0.444 54.412 54.840 0.027 0.000 0.819 95 L CB 2.434 44.516 42.059 0.038 0.000 1.339 95 L HN -0.182 nan 8.230 nan 0.000 0.420 96 T N 1.756 116.332 114.554 0.036 0.000 3.209 96 T HA 0.599 4.949 4.350 0.000 0.000 0.366 96 T C -0.673 174.055 174.700 0.046 0.000 1.293 96 T CA -0.394 61.728 62.100 0.037 0.000 1.417 96 T CB 0.922 69.808 68.868 0.031 0.000 1.013 96 T HN 0.613 nan 8.240 nan 0.000 0.572 97 A N 1.506 124.360 122.820 0.055 0.000 2.375 97 A HA 0.821 5.141 4.320 0.000 0.000 0.295 97 A C 0.186 177.807 177.584 0.061 0.000 1.066 97 A CA -0.829 51.247 52.037 0.065 0.000 0.722 97 A CB 1.194 20.248 19.000 0.089 0.000 1.206 97 A HN 0.693 nan 8.150 nan 0.000 0.435 98 G N 2.368 111.197 108.800 0.047 0.000 2.384 98 G HA2 0.562 4.522 3.960 0.000 0.000 0.316 98 G HA3 0.562 4.522 3.960 0.000 0.000 0.316 98 G C -0.606 174.302 174.900 0.013 0.000 1.160 98 G CA -0.250 44.871 45.100 0.036 0.000 0.936 98 G HN 0.517 nan 8.290 nan 0.000 0.455 99 I N 2.898 123.459 120.570 -0.016 0.000 2.509 99 I HA 0.438 4.608 4.170 0.000 0.000 0.293 99 I C -0.312 175.730 176.117 -0.124 0.000 1.020 99 I CA -0.937 60.299 61.300 -0.107 0.000 1.088 99 I CB 2.040 39.893 38.000 -0.246 0.000 1.267 99 I HN 0.310 nan 8.210 nan 0.000 0.430 100 I N 5.843 126.340 120.570 -0.122 0.000 2.362 100 I HA 0.354 4.524 4.170 0.000 0.000 0.289 100 I C -0.401 175.656 176.117 -0.101 0.000 0.994 100 I CA -0.829 60.429 61.300 -0.071 0.000 1.158 100 I CB 1.994 39.984 38.000 -0.017 0.000 1.315 100 I HN 0.123 nan 8.210 nan 0.000 0.451 101 V N 5.769 125.642 119.914 -0.068 0.000 2.370 101 V HA 0.704 4.824 4.120 0.000 0.000 0.279 101 V C 0.262 176.439 176.094 0.138 0.000 1.029 101 V CA -0.428 61.860 62.300 -0.020 0.000 0.870 101 V CB 1.284 33.087 31.823 -0.034 0.000 0.984 101 V HN 0.820 nan 8.190 nan 0.000 0.451 102 A N 3.749 126.671 122.820 0.169 0.000 2.356 102 A HA 0.971 5.291 4.320 0.000 0.000 0.310 102 A C -0.013 177.720 177.584 0.249 0.000 1.075 102 A CA -0.099 52.056 52.037 0.197 0.000 0.746 102 A CB 1.799 20.900 19.000 0.169 0.000 1.221 102 A HN 1.164 nan 8.150 nan 0.000 0.443 103 G N -0.165 108.777 108.800 0.236 0.000 2.718 103 G HA2 0.523 4.483 3.960 0.000 0.000 0.295 103 G HA3 0.523 4.483 3.960 0.000 0.000 0.295 103 G C -1.959 173.077 174.900 0.226 0.000 1.421 103 G CA -0.448 44.808 45.100 0.259 0.000 0.902 103 G HN 0.950 nan 8.290 nan 0.000 0.501 104 Y N 1.416 121.794 120.300 0.131 0.000 2.328 104 Y HA 0.555 5.105 4.550 0.000 0.000 0.337 104 Y C 0.182 176.134 175.900 0.087 0.000 0.966 104 Y CA -0.469 57.679 58.100 0.080 0.000 1.136 104 Y CB 2.030 40.519 38.460 0.049 0.000 1.170 104 Y HN 0.722 nan 8.280 nan 0.000 0.470 105 D N 1.602 121.644 120.400 -0.597 0.000 3.180 105 D HA 0.128 4.768 4.640 0.000 0.000 0.226 105 D C 0.435 176.305 176.300 -0.716 0.000 1.252 105 D CA 0.646 54.406 54.000 -0.399 0.000 1.287 105 D CB 0.372 41.062 40.800 -0.183 0.000 0.919 105 D HN 0.641 nan 8.370 nan 0.000 0.186 106 N N 0.499 119.118 118.700 -0.134 0.000 2.696 106 N HA -0.361 4.379 4.740 0.000 0.000 0.241 106 N C 0.531 175.932 175.510 -0.182 0.000 1.107 106 N CA 1.707 54.685 53.050 -0.121 0.000 0.932 106 N CB -0.538 37.905 38.487 -0.074 0.000 1.163 106 N HN 0.562 nan 8.380 nan 0.000 0.595 107 K N -1.273 118.919 120.400 -0.346 0.000 1.957 107 K HA -0.232 4.088 4.320 0.000 0.000 0.155 107 K C 0.359 176.753 176.600 -0.343 0.000 1.342 107 K CA 1.865 57.908 56.287 -0.406 0.000 0.382 107 K CB -1.585 30.834 32.500 -0.136 0.000 0.664 107 K HN 0.291 nan 8.250 nan 0.000 0.799 108 G N 1.237 109.981 108.800 -0.093 0.000 2.377 108 G HA2 0.526 4.486 3.960 0.000 0.000 0.299 108 G HA3 0.526 4.486 3.960 0.000 0.000 0.299 108 G C -1.120 173.778 174.900 -0.004 0.000 1.150 108 G CA -0.254 44.850 45.100 0.007 0.000 0.847 108 G HN 0.435 nan 8.290 nan 0.000 0.501 109 E N 0.064 120.283 120.200 0.031 0.000 2.340 109 E HA 0.487 4.837 4.350 0.000 0.000 0.273 109 E C -1.439 175.149 176.600 -0.019 0.000 0.891 109 E CA -0.745 55.640 56.400 -0.025 0.000 0.757 109 E CB 3.159 32.873 29.700 0.024 0.000 1.231 109 E HN 0.243 nan 8.360 nan 0.000 0.439 110 V N 3.037 122.838 119.914 -0.187 0.000 2.525 110 V HA 0.353 4.473 4.120 0.000 0.000 0.299 110 V C -1.603 174.300 176.094 -0.318 0.000 1.034 110 V CA -0.724 61.502 62.300 -0.124 0.000 0.863 110 V CB 0.888 32.685 31.823 -0.043 0.000 0.999 110 V HN 0.567 nan 8.190 nan 0.000 0.423 111 Y N 2.006 122.306 120.300 0.001 0.000 2.341 111 Y HA 0.585 5.135 4.550 0.000 0.000 0.338 111 Y C 0.533 176.419 175.900 -0.024 0.000 0.965 111 Y CA -0.525 57.569 58.100 -0.010 0.000 1.108 111 Y CB 2.215 40.665 38.460 -0.017 0.000 1.180 111 Y HN 0.514 nan 8.280 nan 0.000 0.458 112 T N 4.984 119.614 114.554 0.128 0.000 2.829 112 T HA 0.658 5.008 4.350 0.000 0.000 0.282 112 T C -0.631 174.145 174.700 0.126 0.000 0.990 112 T CA -0.494 61.658 62.100 0.086 0.000 1.028 112 T CB 0.161 69.056 68.868 0.046 0.000 0.951 112 T HN 0.537 nan 8.240 nan 0.000 0.460 113 I N 8.314 128.926 120.570 0.069 0.000 2.464 113 I HA 0.326 4.496 4.170 0.000 0.000 0.277 113 I C -2.050 174.117 176.117 0.083 0.000 1.040 113 I CA -2.183 59.163 61.300 0.075 0.000 1.153 113 I CB 1.830 39.852 38.000 0.037 0.000 1.274 113 I HN 0.460 nan 8.210 nan 0.000 0.469 114 P HA 0.129 nan 4.420 nan 0.000 0.279 114 P C 0.988 178.342 177.300 0.090 0.000 1.282 114 P CA -0.530 62.629 63.100 0.097 0.000 0.788 114 P CB 1.488 33.253 31.700 0.109 0.000 1.139 115 L N 1.104 122.370 121.223 0.070 0.000 2.011 115 L HA -0.216 4.124 4.340 0.000 0.000 0.225 115 L C 2.823 179.740 176.870 0.079 0.000 1.084 115 L CA 2.914 57.792 54.840 0.064 0.000 0.791 115 L CB -2.295 39.792 42.059 0.046 0.000 0.898 115 L HN 0.651 nan 8.230 nan 0.000 0.440 116 G N -2.303 106.551 108.800 0.090 0.000 2.475 116 G HA2 0.014 3.974 3.960 0.000 0.000 0.220 116 G HA3 0.014 3.974 3.960 0.000 0.000 0.220 116 G C 1.195 176.197 174.900 0.170 0.000 1.125 116 G CA 1.174 46.342 45.100 0.112 0.000 0.755 116 G HN 0.932 nan 8.290 nan 0.000 0.565 117 G N -1.231 107.668 108.800 0.165 0.000 2.159 117 G HA2 -0.053 3.907 3.960 0.000 0.000 0.170 117 G HA3 -0.053 3.907 3.960 0.000 0.000 0.170 117 G C 0.428 175.401 174.900 0.122 0.000 1.007 117 G CA 0.673 45.896 45.100 0.204 0.000 0.672 117 G HN 1.435 nan 8.290 nan 0.000 0.507 118 S N -0.812 114.928 115.700 0.067 0.000 2.652 118 S HA 0.828 5.298 4.470 0.000 0.000 0.270 118 S C 0.154 174.645 174.600 -0.180 0.000 1.243 118 S CA -0.136 58.014 58.200 -0.083 0.000 0.999 118 S CB 2.558 65.736 63.200 -0.037 0.000 0.973 118 S HN 1.267 nan 8.310 nan 0.000 0.544 119 V N 1.314 121.000 119.914 -0.380 0.000 2.680 119 V HA 0.567 4.687 4.120 0.000 0.000 0.309 119 V C -0.803 174.936 176.094 -0.592 0.000 1.052 119 V CA -0.730 61.387 62.300 -0.304 0.000 0.908 119 V CB 1.412 33.160 31.823 -0.125 0.000 1.001 119 V HN 0.973 nan 8.190 nan 0.000 0.431 120 H N 2.334 121.450 119.070 0.077 0.000 2.924 120 H HA 0.399 4.955 4.556 0.000 0.000 0.333 120 H C -0.804 174.530 175.328 0.011 0.000 0.979 120 H CA -0.696 55.373 56.048 0.035 0.000 1.326 120 H CB 2.363 32.118 29.762 -0.010 0.000 1.600 120 H HN 0.664 nan 8.280 nan 0.000 0.520 121 K N 4.463 124.893 120.400 0.049 0.000 2.258 121 K HA 0.509 4.829 4.320 0.000 0.000 0.284 121 K C -0.959 175.547 176.600 -0.158 0.000 1.051 121 K CA -0.291 55.865 56.287 -0.217 0.000 0.923 121 K CB 0.513 32.858 32.500 -0.257 0.000 1.046 121 K HN 0.463 nan 8.250 nan 0.000 0.474 122 L N 4.789 125.887 121.223 -0.209 0.000 2.409 122 L HA 0.385 4.725 4.340 0.000 0.000 0.255 122 L C -2.030 174.759 176.870 -0.135 0.000 1.027 122 L CA -2.247 52.496 54.840 -0.161 0.000 0.834 122 L CB 2.101 44.035 42.059 -0.208 0.000 1.426 122 L HN 0.457 nan 8.230 nan 0.000 0.411 123 P HA -0.079 nan 4.420 nan 0.000 0.217 123 P C -1.164 176.155 177.300 0.032 0.000 1.150 123 P CA 1.305 64.435 63.100 0.050 0.000 0.832 123 P CB 0.129 31.930 31.700 0.168 0.000 0.787 124 Y N -3.696 116.397 120.300 -0.346 0.000 2.656 124 Y HA 0.760 5.310 4.550 0.000 0.000 0.334 124 Y C -1.877 173.893 175.900 -0.217 0.000 1.179 124 Y CA -1.881 56.052 58.100 -0.279 0.000 1.050 124 Y CB 0.662 38.852 38.460 -0.449 0.000 1.308 124 Y HN -0.140 nan 8.280 nan 0.000 0.456 125 A N 2.498 125.176 122.820 -0.236 0.000 2.572 125 A HA 0.835 5.155 4.320 0.000 0.000 0.295 125 A C -1.544 175.947 177.584 -0.156 0.000 1.072 125 A CA -0.625 51.218 52.037 -0.324 0.000 0.691 125 A CB 1.416 20.310 19.000 -0.177 0.000 1.291 125 A HN 1.294 nan 8.150 nan 0.000 0.404 126 I N -1.621 118.821 120.570 -0.213 0.000 2.647 126 I HA 0.969 5.139 4.170 0.000 0.000 0.295 126 I C -0.288 175.768 176.117 -0.102 0.000 1.078 126 I CA -0.901 60.316 61.300 -0.137 0.000 1.048 126 I CB 2.131 40.015 38.000 -0.194 0.000 1.239 126 I HN 1.078 nan 8.210 nan 0.000 0.421 127 A N 3.308 126.106 122.820 -0.036 0.000 2.588 127 A HA 1.026 5.346 4.320 0.000 0.000 0.290 127 A C -0.174 177.425 177.584 0.024 0.000 1.136 127 A CA -0.393 51.648 52.037 0.006 0.000 0.681 127 A CB 1.051 20.055 19.000 0.006 0.000 1.282 127 A HN 2.301 nan 8.150 nan 0.000 0.421 128 G N -0.940 107.880 108.800 0.033 0.000 2.619 128 G HA2 0.311 4.271 3.960 0.000 0.000 0.686 128 G HA3 0.311 4.271 3.960 0.000 0.000 0.686 128 G C 0.724 175.644 174.900 0.034 0.000 1.256 128 G CA 0.388 45.509 45.100 0.036 0.000 0.826 128 G HN 2.180 nan 8.290 nan 0.000 0.619 129 S N -0.519 115.202 115.700 0.035 0.000 2.370 129 S HA -0.012 4.458 4.470 0.000 0.000 0.226 129 S C 2.628 177.238 174.600 0.016 0.000 1.033 129 S CA 2.216 60.426 58.200 0.017 0.000 1.011 129 S CB -0.693 62.540 63.200 0.055 0.000 0.852 129 S HN 2.241 nan 8.310 nan 0.000 0.457 130 G N 1.774 110.647 108.800 0.121 0.000 2.470 130 G HA2 -0.153 3.807 3.960 0.000 0.000 0.220 130 G HA3 -0.153 3.807 3.960 0.000 0.000 0.220 130 G C 1.662 176.676 174.900 0.190 0.000 1.121 130 G CA 1.147 46.400 45.100 0.254 0.000 0.766 130 G HN 0.780 nan 8.290 nan 0.000 0.553 131 S N 1.202 116.955 115.700 0.089 0.000 2.399 131 S HA -0.202 4.268 4.470 0.000 0.000 0.231 131 S C 2.438 177.157 174.600 0.198 0.000 1.022 131 S CA 2.129 60.386 58.200 0.094 0.000 0.983 131 S CB -1.089 62.147 63.200 0.061 0.000 0.803 131 S HN 0.524 nan 8.310 nan 0.000 0.480 132 T N -0.495 114.075 114.554 0.027 0.000 2.803 132 T HA -0.078 4.272 4.350 0.000 0.000 0.269 132 T C 1.299 175.968 174.700 -0.053 0.000 1.052 132 T CA 1.167 63.214 62.100 -0.089 0.000 1.136 132 T CB -0.969 67.606 68.868 -0.489 0.000 0.864 132 T HN 0.424 nan 8.240 nan 0.000 0.467 133 F N 1.847 121.894 119.950 0.162 0.000 2.661 133 F HA 0.350 4.877 4.527 0.000 0.000 0.298 133 F C 1.857 177.737 175.800 0.134 0.000 1.137 133 F CA -0.494 57.563 58.000 0.095 0.000 1.454 133 F CB -0.524 38.536 39.000 0.099 0.000 1.103 133 F HN 0.360 nan 8.300 nan 0.000 0.577 134 I N -5.316 115.445 120.570 0.318 0.000 3.936 134 I HA 0.171 4.341 4.170 0.000 0.000 0.330 134 I C 1.176 177.433 176.117 0.233 0.000 1.509 134 I CA -0.190 61.263 61.300 0.255 0.000 1.126 134 I CB -0.767 37.325 38.000 0.154 0.000 1.115 134 I HN -0.091 nan 8.210 nan 0.000 0.424 135 Y N 2.670 123.050 120.300 0.134 0.000 2.145 135 Y HA -0.081 4.469 4.550 0.000 0.000 0.286 135 Y C 2.721 178.715 175.900 0.158 0.000 1.145 135 Y CA 2.276 60.449 58.100 0.122 0.000 1.148 135 Y CB -0.369 38.120 38.460 0.048 0.000 0.981 135 Y HN 0.323 nan 8.280 nan 0.000 0.507 136 G N -1.120 107.860 108.800 0.300 0.000 2.480 136 G HA2 -0.362 3.598 3.960 0.000 0.000 0.216 136 G HA3 -0.362 3.598 3.960 0.000 0.000 0.216 136 G C 1.495 176.531 174.900 0.227 0.000 1.200 136 G CA 1.131 46.364 45.100 0.220 0.000 0.782 136 G HN 0.454 nan 8.290 nan 0.000 0.554 137 Y N 1.020 121.411 120.300 0.151 0.000 2.053 137 Y HA -0.299 4.251 4.550 0.000 0.000 0.277 137 Y C 3.067 179.089 175.900 0.204 0.000 1.159 137 Y CA 1.972 60.165 58.100 0.154 0.000 1.125 137 Y CB -0.721 37.823 38.460 0.140 0.000 0.969 137 Y HN 0.270 nan 8.280 nan 0.000 0.492 138 C N 0.087 119.619 119.300 0.387 0.000 2.413 138 C HA -0.211 4.249 4.460 0.000 0.000 0.276 138 C C 2.481 177.674 174.990 0.338 0.000 1.248 138 C CA 1.549 60.822 59.018 0.425 0.000 1.742 138 C CB -1.333 26.650 27.740 0.405 0.000 2.017 138 C HN 0.712 nan 8.230 nan 0.000 0.481 139 D N 0.367 120.931 120.400 0.274 0.000 2.178 139 D HA -0.106 4.534 4.640 0.000 0.000 0.202 139 D C 2.217 178.594 176.300 0.128 0.000 0.974 139 D CA 1.109 55.251 54.000 0.237 0.000 0.841 139 D CB -0.014 40.907 40.800 0.200 0.000 0.953 139 D HN 0.310 nan 8.370 nan 0.000 0.478 140 K N -0.203 120.227 120.400 0.051 0.000 2.243 140 K HA 0.059 4.379 4.320 0.000 0.000 0.201 140 K C 1.111 177.644 176.600 -0.111 0.000 1.051 140 K CA 0.583 56.850 56.287 -0.033 0.000 0.970 140 K CB -0.070 32.394 32.500 -0.060 0.000 0.755 140 K HN 0.203 nan 8.250 nan 0.000 0.465 141 N N -0.389 118.224 118.700 -0.146 0.000 2.254 141 N HA 0.032 4.772 4.740 0.000 0.000 0.190 141 N C -0.172 175.111 175.510 -0.379 0.000 1.107 141 N CA -0.236 52.685 53.050 -0.216 0.000 0.869 141 N CB 0.205 38.541 38.487 -0.252 0.000 0.983 141 N HN -0.007 nan 8.380 nan 0.000 0.487 142 F N 2.108 121.726 119.950 -0.553 0.000 2.443 142 F HA 0.372 4.899 4.527 0.000 0.000 0.353 142 F C 0.039 175.540 175.800 -0.497 0.000 1.101 142 F CA -0.474 56.978 58.000 -0.913 0.000 1.226 142 F CB 0.489 38.901 39.000 -0.980 0.000 1.140 142 F HN -0.217 nan 8.300 nan 0.000 0.557 143 R N 4.235 123.798 120.500 -1.563 0.000 2.673 143 R HA 0.277 4.617 4.340 0.000 0.000 0.281 143 R C -1.041 174.443 176.300 -1.361 0.000 0.991 143 R CA -1.043 54.396 56.100 -1.102 0.000 0.896 143 R CB 2.053 31.996 30.300 -0.594 0.000 1.201 143 R HN 0.659 nan 8.270 nan 0.000 0.457 144 E N 1.030 120.762 120.200 -0.781 0.000 2.373 144 E HA 0.088 4.438 4.350 0.000 0.000 0.263 144 E C -0.384 176.077 176.600 -0.231 0.000 1.073 144 E CA -0.065 56.097 56.400 -0.397 0.000 0.894 144 E CB 0.501 30.138 29.700 -0.106 0.000 1.008 144 E HN 0.576 nan 8.360 nan 0.000 0.420 145 N N 0.962 119.609 118.700 -0.088 0.000 2.776 145 N HA -0.209 4.531 4.740 0.000 0.000 0.249 145 N C -0.561 174.940 175.510 -0.014 0.000 1.111 145 N CA -0.078 52.956 53.050 -0.027 0.000 0.711 145 N CB -1.002 37.459 38.487 -0.042 0.000 1.065 145 N HN 0.396 nan 8.380 nan 0.000 0.556 146 M N 0.411 119.996 119.600 -0.024 0.000 2.167 146 M HA 0.140 4.620 4.480 0.000 0.000 0.300 146 M C 1.235 177.608 176.300 0.122 0.000 1.171 146 M CA 0.127 55.406 55.300 -0.035 0.000 1.171 146 M CB 0.459 32.979 32.600 -0.134 0.000 1.396 146 M HN 0.265 nan 8.290 nan 0.000 0.466 147 S N -0.164 115.557 115.700 0.035 0.000 2.693 147 S HA 0.250 4.720 4.470 0.000 0.000 0.276 147 S C 0.725 175.242 174.600 -0.138 0.000 1.192 147 S CA -0.854 57.390 58.200 0.074 0.000 0.994 147 S CB 1.388 64.597 63.200 0.014 0.000 1.012 147 S HN 0.800 nan 8.310 nan 0.000 0.550 148 K N 0.954 121.253 120.400 -0.168 0.000 2.044 148 K HA -0.231 4.089 4.320 0.000 0.000 0.210 148 K C 1.740 178.133 176.600 -0.344 0.000 1.049 148 K CA 2.182 58.139 56.287 -0.549 0.000 0.927 148 K CB -0.474 31.914 32.500 -0.187 0.000 0.713 148 K HN 0.823 nan 8.250 nan 0.000 0.443 149 E N 0.517 120.619 120.200 -0.163 0.000 2.077 149 E HA -0.189 4.161 4.350 0.000 0.000 0.193 149 E C 1.975 178.518 176.600 -0.096 0.000 0.989 149 E CA 1.567 57.903 56.400 -0.106 0.000 0.800 149 E CB -0.051 29.614 29.700 -0.059 0.000 0.746 149 E HN 0.459 nan 8.360 nan 0.000 0.452 150 E N 0.418 120.554 120.200 -0.106 0.000 2.072 150 E HA -0.130 4.220 4.350 0.000 0.000 0.191 150 E C 2.115 178.679 176.600 -0.061 0.000 0.985 150 E CA 1.512 57.863 56.400 -0.082 0.000 0.801 150 E CB -0.109 29.531 29.700 -0.100 0.000 0.750 150 E HN 0.205 nan 8.360 nan 0.000 0.452 151 T N 0.972 115.437 114.554 -0.148 0.000 2.746 151 T HA -0.118 4.232 4.350 0.000 0.000 0.267 151 T C 2.128 176.821 174.700 -0.011 0.000 1.039 151 T CA 0.968 63.013 62.100 -0.090 0.000 1.142 151 T CB -0.217 68.437 68.868 -0.356 0.000 0.866 151 T HN -0.027 nan 8.240 nan 0.000 0.444 152 V N 2.002 121.853 119.914 -0.106 0.000 2.490 152 V HA -0.170 3.950 4.120 0.000 0.000 0.250 152 V C 2.287 178.404 176.094 0.038 0.000 1.061 152 V CA 1.678 63.949 62.300 -0.048 0.000 1.064 152 V CB -0.556 31.221 31.823 -0.077 0.000 0.670 152 V HN 0.410 nan 8.190 nan 0.000 0.461 153 D N -0.698 119.742 120.400 0.067 0.000 2.123 153 D HA -0.131 4.509 4.640 0.000 0.000 0.200 153 D C 1.839 178.289 176.300 0.250 0.000 0.976 153 D CA 0.995 55.087 54.000 0.153 0.000 0.831 153 D CB -0.267 40.577 40.800 0.074 0.000 0.974 153 D HN 0.425 nan 8.370 nan 0.000 0.469 154 F N 1.540 121.517 119.950 0.045 0.000 2.095 154 F HA -0.131 4.396 4.527 0.000 0.000 0.298 154 F C 2.106 177.992 175.800 0.143 0.000 1.104 154 F CA 1.167 59.223 58.000 0.094 0.000 1.232 154 F CB -0.476 38.544 39.000 0.034 0.000 0.987 154 F HN -0.117 nan 8.300 nan 0.000 0.475 155 I N 0.178 120.751 120.570 0.006 0.000 2.226 155 I HA -0.302 3.868 4.170 0.000 0.000 0.245 155 I C 2.524 178.593 176.117 -0.080 0.000 1.100 155 I CA 1.664 62.892 61.300 -0.119 0.000 1.374 155 I CB -0.565 37.426 38.000 -0.016 0.000 1.057 155 I HN 0.135 nan 8.210 nan 0.000 0.413 156 K N 0.367 120.769 120.400 0.003 0.000 2.057 156 K HA -0.230 4.090 4.320 0.000 0.000 0.207 156 K C 2.152 178.700 176.600 -0.087 0.000 1.049 156 K CA 1.701 57.971 56.287 -0.027 0.000 0.931 156 K CB -0.080 32.424 32.500 0.007 0.000 0.714 156 K HN 0.297 nan 8.250 nan 0.000 0.440 157 H N -0.388 118.630 119.070 -0.087 0.000 2.357 157 H HA 0.023 4.579 4.556 0.000 0.000 0.301 157 H C 2.227 177.366 175.328 -0.316 0.000 1.082 157 H CA 1.754 57.717 56.048 -0.142 0.000 1.342 157 H CB -0.073 29.686 29.762 -0.006 0.000 1.389 157 H HN 0.145 nan 8.280 nan 0.000 0.511 158 S N 0.201 115.776 115.700 -0.209 0.000 2.343 158 S HA -0.122 4.348 4.470 0.000 0.000 0.219 158 S C 2.245 176.733 174.600 -0.188 0.000 1.033 158 S CA 1.144 59.165 58.200 -0.297 0.000 1.014 158 S CB -0.384 62.617 63.200 -0.332 0.000 0.915 158 S HN 0.267 nan 8.310 nan 0.000 0.435 159 L N 1.914 123.050 121.223 -0.144 0.000 2.131 159 L HA -0.118 4.222 4.340 0.000 0.000 0.210 159 L C 2.691 179.501 176.870 -0.100 0.000 1.092 159 L CA 1.363 56.149 54.840 -0.091 0.000 0.759 159 L CB -0.901 41.114 42.059 -0.073 0.000 0.903 159 L HN 0.448 nan 8.230 nan 0.000 0.435 160 S N -1.297 114.313 115.700 -0.149 0.000 2.402 160 S HA -0.175 4.295 4.470 0.000 0.000 0.229 160 S C 1.919 176.419 174.600 -0.168 0.000 1.021 160 S CA 0.583 58.682 58.200 -0.169 0.000 0.974 160 S CB -0.166 62.899 63.200 -0.225 0.000 0.800 160 S HN 0.390 nan 8.310 nan 0.000 0.484 161 Q N 1.327 121.039 119.800 -0.146 0.000 2.083 161 Q HA 0.211 4.551 4.340 0.000 0.000 0.198 161 Q C 2.631 178.681 176.000 0.084 0.000 0.969 161 Q CA 1.467 57.240 55.803 -0.051 0.000 0.838 161 Q CB -0.941 27.768 28.738 -0.048 0.000 0.900 161 Q HN 0.680 nan 8.270 nan 0.000 0.436 162 A N 1.206 124.077 122.820 0.085 0.000 1.851 162 A HA -0.185 4.135 4.320 0.000 0.000 0.216 162 A C 2.181 179.830 177.584 0.109 0.000 1.195 162 A CA 1.451 53.600 52.037 0.188 0.000 0.622 162 A CB -0.888 18.186 19.000 0.124 0.000 0.831 162 A HN 0.332 nan 8.150 nan 0.000 0.444 163 I N -0.336 120.234 120.570 0.000 0.000 2.264 163 I HA -0.314 3.856 4.170 0.000 0.000 0.248 163 I C 2.551 178.586 176.117 -0.137 0.000 1.111 163 I CA 2.004 63.273 61.300 -0.050 0.000 1.382 163 I CB -0.284 37.668 38.000 -0.081 0.000 1.060 163 I HN 0.458 nan 8.210 nan 0.000 0.418 164 K N 0.571 120.823 120.400 -0.248 0.000 2.063 164 K HA -0.210 4.110 4.320 0.000 0.000 0.208 164 K C 1.909 178.121 176.600 -0.647 0.000 1.048 164 K CA 1.948 57.927 56.287 -0.514 0.000 0.928 164 K CB -0.213 31.838 32.500 -0.749 0.000 0.713 164 K HN 0.316 nan 8.250 nan 0.000 0.442 165 W N 0.572 121.707 121.300 -0.275 0.000 2.630 165 W HA 0.106 4.766 4.660 0.000 0.000 0.271 165 W C 0.194 176.415 176.519 -0.496 0.000 1.244 165 W CA -0.516 56.511 57.345 -0.530 0.000 1.353 165 W CB 0.161 29.020 29.460 -1.002 0.000 1.080 165 W HN 0.066 nan 8.180 nan 0.000 0.594 166 D N -0.374 120.024 120.400 -0.003 0.000 2.347 166 D HA 0.223 4.863 4.640 0.000 0.000 0.235 166 D C 1.500 177.860 176.300 0.100 0.000 1.149 166 D CA 0.149 54.278 54.000 0.214 0.000 0.850 166 D CB 1.350 42.411 40.800 0.435 0.000 1.061 166 D HN 0.052 nan 8.370 nan 0.000 0.487 167 G N 2.143 110.996 108.800 0.088 0.000 2.470 167 G HA2 -0.205 3.755 3.960 0.000 0.000 0.220 167 G HA3 -0.205 3.755 3.960 0.000 0.000 0.220 167 G C 1.283 176.209 174.900 0.044 0.000 1.121 167 G CA 0.286 45.412 45.100 0.043 0.000 0.766 167 G HN 0.499 nan 8.290 nan 0.000 0.553 168 S N -0.034 115.712 115.700 0.077 0.000 2.603 168 S HA 0.212 4.682 4.470 0.000 0.000 0.220 168 S C 0.894 175.521 174.600 0.045 0.000 0.967 168 S CA -0.074 58.162 58.200 0.059 0.000 0.920 168 S CB 0.217 63.461 63.200 0.075 0.000 0.773 168 S HN 0.246 nan 8.310 nan 0.000 0.529 169 S N 0.135 115.864 115.700 0.047 0.000 2.568 169 S HA 0.860 5.330 4.470 0.000 0.000 0.302 169 S C 0.280 174.876 174.600 -0.007 0.000 1.082 169 S CA -0.465 57.752 58.200 0.028 0.000 1.009 169 S CB 1.988 65.219 63.200 0.053 0.000 1.069 169 S HN 0.525 nan 8.310 nan 0.000 0.500 170 G N -0.559 108.229 108.800 -0.020 0.000 2.327 170 G HA2 0.554 4.514 3.960 0.000 0.000 0.291 170 G HA3 0.554 4.514 3.960 0.000 0.000 0.291 170 G C -0.090 174.786 174.900 -0.041 0.000 1.290 170 G CA 0.315 45.391 45.100 -0.042 0.000 0.857 170 G HN 1.622 nan 8.290 nan 0.000 0.520 171 G N -1.891 106.879 108.800 -0.050 0.000 2.554 171 G HA2 0.317 4.277 3.960 0.000 0.000 0.253 171 G HA3 0.317 4.277 3.960 0.000 0.000 0.253 171 G C 0.638 175.512 174.900 -0.044 0.000 1.172 171 G CA 1.387 46.460 45.100 -0.045 0.000 0.950 171 G HN 2.383 nan 8.290 nan 0.000 0.557 172 V N -0.909 118.985 119.914 -0.034 0.000 2.975 172 V HA 0.843 4.963 4.120 0.000 0.000 0.318 172 V C 0.643 176.718 176.094 -0.030 0.000 1.077 172 V CA -1.144 61.136 62.300 -0.033 0.000 1.000 172 V CB 1.727 33.535 31.823 -0.024 0.000 1.066 172 V HN 0.917 nan 8.190 nan 0.000 0.452 173 I N 2.559 123.108 120.570 -0.035 0.000 2.321 173 I HA 0.522 4.692 4.170 0.000 0.000 0.291 173 I C 0.367 176.470 176.117 -0.023 0.000 0.998 173 I CA -0.370 60.911 61.300 -0.032 0.000 1.227 173 I CB 1.153 39.125 38.000 -0.047 0.000 1.368 173 I HN 0.648 nan 8.210 nan 0.000 0.466 174 R N 6.917 127.411 120.500 -0.010 0.000 2.540 174 R HA 0.780 5.120 4.340 0.000 0.000 0.287 174 R C -0.821 175.473 176.300 -0.010 0.000 0.980 174 R CA -0.690 55.408 56.100 -0.004 0.000 0.966 174 R CB 2.102 32.413 30.300 0.018 0.000 1.106 174 R HN 0.537 nan 8.270 nan 0.000 0.480 175 M N 1.339 120.923 119.600 -0.027 0.000 2.550 175 M HA 0.458 4.938 4.480 0.000 0.000 0.292 175 M C -1.317 174.927 176.300 -0.094 0.000 1.221 175 M CA -1.090 54.183 55.300 -0.045 0.000 0.873 175 M CB 2.897 35.469 32.600 -0.046 0.000 1.727 175 M HN 0.220 nan 8.290 nan 0.000 0.459 176 V N 2.368 122.199 119.914 -0.140 0.000 2.569 176 V HA 0.432 4.552 4.120 0.000 0.000 0.301 176 V C -0.849 175.109 176.094 -0.227 0.000 1.044 176 V CA -0.764 61.360 62.300 -0.293 0.000 0.874 176 V CB 2.263 33.740 31.823 -0.578 0.000 1.002 176 V HN 0.633 nan 8.190 nan 0.000 0.424 177 V N 6.344 126.143 119.914 -0.192 0.000 2.383 177 V HA 0.467 4.587 4.120 0.000 0.000 0.275 177 V C -0.456 175.573 176.094 -0.108 0.000 1.036 177 V CA -0.580 61.672 62.300 -0.080 0.000 0.889 177 V CB 1.394 33.194 31.823 -0.038 0.000 0.985 177 V HN 0.528 nan 8.190 nan 0.000 0.459 178 L N 6.150 127.356 121.223 -0.028 0.000 2.295 178 L HA 0.712 5.053 4.340 0.000 0.000 0.281 178 L C 0.380 177.174 176.870 -0.126 0.000 1.018 178 L CA 0.447 55.257 54.840 -0.050 0.000 0.841 178 L CB 1.389 43.475 42.059 0.045 0.000 1.218 178 L HN 1.000 nan 8.230 nan 0.000 0.424 179 T N -1.004 113.323 114.554 -0.378 0.000 2.778 179 T HA 0.671 5.021 4.350 0.000 0.000 0.293 179 T C 0.987 175.015 174.700 -1.120 0.000 1.144 179 T CA -0.128 61.462 62.100 -0.850 0.000 1.010 179 T CB 1.339 69.993 68.868 -0.358 0.000 1.325 179 T HN 0.275 nan 8.240 nan 0.000 0.515 180 A N 0.400 122.520 122.820 -1.166 0.000 1.978 180 A HA 0.432 4.752 4.320 0.000 0.000 0.220 180 A C 1.652 179.111 177.584 -0.208 0.000 1.170 180 A CA 1.345 53.108 52.037 -0.457 0.000 0.636 180 A CB -1.488 17.470 19.000 -0.069 0.000 0.810 180 A HN 1.399 nan 8.150 nan 0.000 0.448 184 V N 1.006 120.893 119.914 -0.046 0.000 2.483 184 V HA 0.674 4.794 4.120 0.000 0.000 0.297 184 V C -0.518 175.520 176.094 -0.094 0.000 1.027 184 V CA -0.542 61.704 62.300 -0.090 0.000 0.855 184 V CB 1.462 33.264 31.823 -0.036 0.000 0.995 184 V HN 0.779 nan 8.190 nan 0.000 0.424 185 E N 4.200 124.320 120.200 -0.133 0.000 2.222 185 E HA 0.527 4.877 4.350 0.000 0.000 0.267 185 E C -0.944 175.574 176.600 -0.137 0.000 0.884 185 E CA -0.938 55.401 56.400 -0.102 0.000 0.764 185 E CB 1.569 31.226 29.700 -0.072 0.000 1.169 185 E HN 0.485 nan 8.360 nan 0.000 0.413 186 R N 3.821 124.264 120.500 -0.095 0.000 2.407 186 R HA 0.545 4.885 4.340 0.000 0.000 0.303 186 R C -0.424 175.842 176.300 -0.058 0.000 0.981 186 R CA -0.432 55.616 56.100 -0.087 0.000 0.905 186 R CB 0.877 31.154 30.300 -0.038 0.000 1.099 186 R HN 0.564 nan 8.270 nan 0.000 0.459 187 L N 0.000 121.189 121.223 -0.056 0.000 2.949 187 L HA 0.000 4.340 4.340 0.000 0.000 0.249 187 L CA 0.000 54.815 54.840 -0.042 0.000 0.813 187 L CB 0.000 42.030 42.059 -0.049 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502