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 1g65_1_N DATA FIRST_RESID 1 DATA SEQUENCE TSIMAVTFKD GVILGADSRT TTGAYIANRV TDKLTRVHDK IWCCRSGSAA DATA SEQUENCE DTQAIADIVQ YHLELYTSQY XGTPSTETAA SVFKELCYEN KDXNLTAGII DATA SEQUENCE VAGYKNKGEV 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 0.000 174.717 174.700 0.028 0.000 1.109 1 T CA 0.000 62.116 62.100 0.026 0.000 1.349 1 T CB 0.000 68.881 68.868 0.022 0.000 0.612 2 S N 2.770 118.487 115.700 0.028 0.000 2.756 2 S HA 0.801 5.271 4.470 -0.000 0.000 0.303 2 S C -0.480 174.131 174.600 0.019 0.000 1.135 2 S CA -0.751 57.465 58.200 0.028 0.000 1.066 2 S CB 0.246 63.470 63.200 0.040 0.000 1.008 2 S HN 0.713 nan 8.310 nan 0.000 0.482 3 I N 0.931 121.507 120.570 0.011 0.000 2.913 3 I HA 0.832 5.002 4.170 -0.000 0.000 0.302 3 I C -0.926 175.196 176.117 0.008 0.000 1.246 3 I CA -1.227 60.081 61.300 0.014 0.000 1.010 3 I CB 2.219 40.228 38.000 0.016 0.000 1.259 3 I HN 0.689 nan 8.210 nan 0.000 0.434 4 M N 3.082 122.698 119.600 0.027 0.000 2.732 4 M HA 0.927 5.407 4.480 -0.000 0.000 0.272 4 M C -2.090 174.260 176.300 0.084 0.000 1.203 4 M CA -0.686 54.642 55.300 0.045 0.000 0.841 4 M CB 2.303 34.943 32.600 0.065 0.000 1.685 4 M HN 0.913 nan 8.290 nan 0.000 0.492 5 A N 1.442 124.331 122.820 0.116 0.000 2.427 5 A HA 0.786 5.106 4.320 -0.000 0.000 0.298 5 A C -1.495 176.222 177.584 0.220 0.000 1.036 5 A CA -0.700 51.423 52.037 0.143 0.000 0.701 5 A CB 1.877 20.939 19.000 0.104 0.000 1.250 5 A HN 0.821 nan 8.150 nan 0.000 0.412 6 V N 2.084 122.159 119.914 0.268 0.000 2.483 6 V HA 0.639 4.759 4.120 -0.000 0.000 0.297 6 V C 0.530 176.843 176.094 0.366 0.000 1.027 6 V CA -0.259 62.252 62.300 0.350 0.000 0.855 6 V CB 1.474 33.541 31.823 0.407 0.000 0.995 6 V HN 1.101 nan 8.190 nan 0.000 0.424 7 T N 2.092 116.851 114.554 0.341 0.000 2.899 7 T HA 0.836 5.186 4.350 -0.000 0.000 0.284 7 T C -0.556 174.385 174.700 0.403 0.000 1.004 7 T CA -0.287 61.986 62.100 0.288 0.000 1.043 7 T CB 1.383 70.356 68.868 0.175 0.000 1.013 7 T HN 0.900 nan 8.240 nan 0.000 0.518 8 F N -1.674 118.328 119.950 0.086 0.000 2.831 8 F HA 0.601 5.128 4.527 -0.000 0.000 0.318 8 F C 1.037 176.853 175.800 0.027 0.000 1.174 8 F CA -1.572 56.444 58.000 0.026 0.000 0.918 8 F CB 1.144 40.138 39.000 -0.010 0.000 1.364 8 F HN 0.546 nan 8.300 nan 0.000 0.475 9 K N -0.235 120.257 120.400 0.154 0.000 2.107 9 K HA -0.193 4.127 4.320 -0.000 0.000 0.211 9 K C 0.605 177.115 176.600 -0.151 0.000 1.049 9 K CA 2.583 58.882 56.287 0.021 0.000 0.927 9 K CB -0.362 32.197 32.500 0.098 0.000 0.714 9 K HN 0.652 nan 8.250 nan 0.000 0.452 10 D N -1.736 118.425 120.400 -0.398 0.000 2.348 10 D HA 0.084 4.724 4.640 -0.000 0.000 0.211 10 D C 0.925 176.767 176.300 -0.764 0.000 0.998 10 D CA 0.845 54.561 54.000 -0.472 0.000 0.873 10 D CB 1.061 41.770 40.800 -0.151 0.000 0.925 10 D HN 0.446 nan 8.370 nan 0.000 0.524 11 G N -1.004 107.104 108.800 -1.154 0.000 2.294 11 G HA2 0.247 4.207 3.960 -0.000 0.000 0.061 11 G HA3 0.247 4.207 3.960 -0.000 0.000 0.061 11 G C -1.426 173.189 174.900 -0.476 0.000 0.835 11 G CA 0.179 44.946 45.100 -0.556 0.000 1.182 11 G HN 0.232 nan 8.290 nan 0.000 0.449 12 V N 0.519 120.319 119.914 -0.189 0.000 3.177 12 V HA 0.686 4.805 4.120 -0.000 0.000 0.287 12 V C -1.609 174.664 176.094 0.299 0.000 1.465 12 V CA -0.778 61.633 62.300 0.185 0.000 1.020 12 V CB 1.897 33.810 31.823 0.150 0.000 1.152 12 V HN 0.782 nan 8.190 nan 0.000 0.448 13 I N 5.032 125.792 120.570 0.316 0.000 2.689 13 I HA 0.540 4.710 4.170 -0.000 0.000 0.299 13 I C -1.399 174.793 176.117 0.125 0.000 1.059 13 I CA -0.926 60.479 61.300 0.176 0.000 1.055 13 I CB 2.047 40.123 38.000 0.127 0.000 1.243 13 I HN 0.361 nan 8.210 nan 0.000 0.425 14 L N 3.880 125.137 121.223 0.057 0.000 2.322 14 L HA 0.778 5.118 4.340 -0.000 0.000 0.281 14 L C 0.267 177.161 176.870 0.039 0.000 1.014 14 L CA 0.033 54.911 54.840 0.063 0.000 0.815 14 L CB 1.781 43.876 42.059 0.061 0.000 1.247 14 L HN 0.706 nan 8.230 nan 0.000 0.421 15 G N 1.337 110.166 108.800 0.049 0.000 2.563 15 G HA2 0.912 4.871 3.960 -0.000 0.000 0.302 15 G HA3 0.912 4.871 3.960 -0.000 0.000 0.302 15 G C -1.734 173.183 174.900 0.029 0.000 1.301 15 G CA -0.205 44.912 45.100 0.028 0.000 0.965 15 G HN 0.853 nan 8.290 nan 0.000 0.480 16 A N 0.812 123.645 122.820 0.022 0.000 2.601 16 A HA 0.721 5.041 4.320 -0.000 0.000 0.291 16 A C -0.570 177.024 177.584 0.016 0.000 1.075 16 A CA -0.444 51.607 52.037 0.024 0.000 0.671 16 A CB 1.216 20.239 19.000 0.038 0.000 1.277 16 A HN 0.872 nan 8.150 nan 0.000 0.417 17 D N -0.407 120.002 120.400 0.015 0.000 2.453 17 D HA 0.446 5.086 4.640 -0.000 0.000 0.282 17 D C 0.542 176.849 176.300 0.012 0.000 1.222 17 D CA 0.437 54.442 54.000 0.009 0.000 1.079 17 D CB 0.957 41.762 40.800 0.009 0.000 1.128 17 D HN 1.019 nan 8.370 nan 0.000 0.568 18 S N -1.926 113.777 115.700 0.005 0.000 2.941 18 S HA 0.193 4.663 4.470 -0.000 0.000 0.248 18 S C -0.012 174.585 174.600 -0.004 0.000 0.962 18 S CA -0.851 57.352 58.200 0.006 0.000 1.092 18 S CB 0.027 63.229 63.200 0.004 0.000 1.113 18 S HN 0.532 nan 8.310 nan 0.000 0.512 19 R N 1.740 122.238 120.500 -0.005 0.000 2.460 19 R HA 0.640 4.980 4.340 -0.000 0.000 0.303 19 R C -1.001 175.292 176.300 -0.012 0.000 0.968 19 R CA -0.002 56.088 56.100 -0.017 0.000 0.889 19 R CB 1.275 31.566 30.300 -0.016 0.000 1.123 19 R HN 0.424 nan 8.270 nan 0.000 0.455 20 T N 0.349 114.886 114.554 -0.028 0.000 2.881 20 T HA 0.476 4.826 4.350 -0.000 0.000 0.290 20 T C -0.379 174.297 174.700 -0.039 0.000 1.000 20 T CA -0.795 61.294 62.100 -0.018 0.000 0.978 20 T CB 1.745 70.607 68.868 -0.010 0.000 0.997 20 T HN 0.623 nan 8.240 nan 0.000 0.443 21 T N -1.081 113.465 114.554 -0.012 0.000 2.916 21 T HA 0.720 5.070 4.350 -0.000 0.000 0.292 21 T C -0.373 174.349 174.700 0.037 0.000 1.055 21 T CA -0.952 61.145 62.100 -0.005 0.000 1.009 21 T CB 1.733 70.605 68.868 0.008 0.000 1.118 21 T HN 0.695 nan 8.240 nan 0.000 0.497 22 T N 0.463 115.064 114.554 0.078 0.000 3.250 22 T HA 0.659 5.009 4.350 -0.000 0.000 0.391 22 T C 1.130 175.892 174.700 0.102 0.000 1.502 22 T CA -0.176 61.982 62.100 0.096 0.000 1.320 22 T CB 0.148 69.096 68.868 0.134 0.000 1.102 22 T HN 1.630 nan 8.240 nan 0.000 0.610 23 G N 2.760 111.603 108.800 0.072 0.000 2.652 23 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.278 23 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.278 23 G C 0.832 175.776 174.900 0.074 0.000 1.263 23 G CA 0.030 45.171 45.100 0.068 0.000 0.966 23 G HN 1.402 nan 8.290 nan 0.000 0.544 24 A N -0.994 121.882 122.820 0.095 0.000 2.431 24 A HA 0.653 4.973 4.320 -0.000 0.000 0.239 24 A C 0.413 178.079 177.584 0.135 0.000 1.230 24 A CA 0.914 53.006 52.037 0.092 0.000 0.928 24 A CB 0.172 19.219 19.000 0.078 0.000 1.006 24 A HN 1.477 nan 8.150 nan 0.000 0.520 25 Y N 0.373 120.683 120.300 0.017 0.000 2.301 25 Y HA 0.574 5.124 4.550 -0.000 0.000 0.325 25 Y C -0.234 175.675 175.900 0.016 0.000 1.203 25 Y CA -1.353 56.756 58.100 0.015 0.000 1.255 25 Y CB 0.538 39.006 38.460 0.013 0.000 1.232 25 Y HN 0.123 nan 8.280 nan 0.000 0.501 26 I N 6.722 126.891 120.570 -0.668 0.000 2.287 26 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 26 I C 0.955 176.612 176.117 -0.767 0.000 1.069 26 I CA -0.136 60.857 61.300 -0.511 0.000 1.237 26 I CB 1.027 38.840 38.000 -0.311 0.000 1.418 26 I HN 0.894 nan 8.210 nan 0.000 0.481 27 A N 5.429 128.013 122.820 -0.392 0.000 1.877 27 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 27 A C 0.967 178.463 177.584 -0.147 0.000 1.186 27 A CA 1.570 53.489 52.037 -0.196 0.000 0.620 27 A CB -0.176 18.806 19.000 -0.030 0.000 0.822 27 A HN 0.690 nan 8.150 nan 0.000 0.443 28 N N -1.831 116.795 118.700 -0.123 0.000 2.425 28 N HA 0.258 4.998 4.740 -0.000 0.000 0.289 28 N C 0.128 175.593 175.510 -0.075 0.000 1.074 28 N CA -0.441 52.563 53.050 -0.076 0.000 0.905 28 N CB 1.199 39.668 38.487 -0.030 0.000 1.586 28 N HN 0.270 nan 8.380 nan 0.000 0.490 29 R N 1.359 121.817 120.500 -0.069 0.000 2.334 29 R HA 0.201 4.541 4.340 -0.000 0.000 0.216 29 R C 0.238 176.520 176.300 -0.029 0.000 0.905 29 R CA 0.460 56.527 56.100 -0.055 0.000 1.064 29 R CB -0.096 30.167 30.300 -0.060 0.000 1.046 29 R HN 0.231 nan 8.270 nan 0.000 0.508 30 V N -1.995 117.907 119.914 -0.019 0.000 2.909 30 V HA 0.295 4.415 4.120 -0.000 0.000 0.362 30 V C -0.063 176.035 176.094 0.006 0.000 1.356 30 V CA -0.732 61.566 62.300 -0.005 0.000 1.195 30 V CB 0.295 32.117 31.823 -0.002 0.000 1.256 30 V HN 0.001 nan 8.190 nan 0.000 0.567 31 T N 1.831 116.389 114.554 0.006 0.000 2.855 31 T HA 0.204 4.554 4.350 -0.000 0.000 0.314 31 T C -0.267 174.453 174.700 0.032 0.000 1.077 31 T CA 0.781 62.893 62.100 0.019 0.000 1.095 31 T CB 0.925 69.802 68.868 0.015 0.000 0.987 31 T HN 0.601 nan 8.240 nan 0.000 0.546 32 D N 0.722 121.150 120.400 0.046 0.000 2.453 32 D HA 0.260 4.900 4.640 -0.000 0.000 0.238 32 D C 0.145 176.491 176.300 0.077 0.000 1.088 32 D CA -0.577 53.464 54.000 0.068 0.000 0.854 32 D CB 0.794 41.644 40.800 0.084 0.000 1.076 32 D HN 0.385 nan 8.370 nan 0.000 0.533 33 K N 2.643 123.089 120.400 0.076 0.000 2.372 33 K HA 0.264 4.584 4.320 -0.000 0.000 0.200 33 K C 0.218 176.883 176.600 0.107 0.000 1.022 33 K CA -0.074 56.258 56.287 0.076 0.000 1.125 33 K CB 0.792 33.325 32.500 0.054 0.000 0.855 33 K HN 0.281 nan 8.250 nan 0.000 0.524 34 L N 1.738 123.051 121.223 0.150 0.000 2.276 34 L HA 0.270 4.610 4.340 -0.000 0.000 0.286 34 L C -0.463 176.603 176.870 0.328 0.000 1.024 34 L CA -0.334 54.652 54.840 0.242 0.000 0.826 34 L CB 1.490 43.687 42.059 0.229 0.000 1.211 34 L HN -0.048 nan 8.230 nan 0.000 0.422 35 T N 2.805 117.520 114.554 0.269 0.000 2.841 35 T HA 0.359 4.709 4.350 -0.000 0.000 0.283 35 T C -0.234 174.380 174.700 -0.143 0.000 1.000 35 T CA -0.622 61.532 62.100 0.090 0.000 0.977 35 T CB 2.166 71.075 68.868 0.067 0.000 0.979 35 T HN 0.418 nan 8.240 nan 0.000 0.446 36 R N 2.455 122.549 120.500 -0.677 0.000 2.265 36 R HA 0.405 4.745 4.340 -0.000 0.000 0.314 36 R C 0.732 176.752 176.300 -0.467 0.000 1.053 36 R CA -0.208 55.180 56.100 -1.186 0.000 0.931 36 R CB 0.586 29.912 30.300 -1.622 0.000 1.024 36 R HN 0.592 nan 8.270 nan 0.000 0.457 37 V N 0.266 120.014 119.914 -0.277 0.000 3.635 37 V HA 0.318 4.438 4.120 -0.000 0.000 0.266 37 V C -0.085 176.021 176.094 0.020 0.000 1.316 37 V CA 0.118 62.380 62.300 -0.063 0.000 1.060 37 V CB -0.241 31.613 31.823 0.052 0.000 0.820 37 V HN 0.784 nan 8.190 nan 0.000 0.447 38 H N -0.597 118.378 119.070 -0.158 0.000 3.042 38 H HA 0.369 4.925 4.556 -0.000 0.000 0.346 38 H C 0.285 175.598 175.328 -0.025 0.000 1.294 38 H CA -0.351 55.661 56.048 -0.060 0.000 1.141 38 H CB 1.624 31.389 29.762 0.006 0.000 1.872 38 H HN -0.089 nan 8.280 nan 0.000 0.541 39 D N 1.574 121.726 120.400 -0.412 0.000 2.200 39 D HA -0.186 4.454 4.640 -0.000 0.000 0.192 39 D C 0.083 176.496 176.300 0.188 0.000 1.008 39 D CA 1.642 55.556 54.000 -0.143 0.000 0.872 39 D CB 0.313 40.960 40.800 -0.254 0.000 0.923 39 D HN 0.360 nan 8.370 nan 0.000 0.447 40 K N -0.375 120.133 120.400 0.180 0.000 3.123 40 K HA 0.375 4.694 4.320 -0.000 0.000 0.209 40 K C -0.524 176.325 176.600 0.415 0.000 1.132 40 K CA -0.073 56.429 56.287 0.359 0.000 0.992 40 K CB 1.206 33.864 32.500 0.263 0.000 0.773 40 K HN 0.018 nan 8.250 nan 0.000 0.458 41 I N 0.834 121.685 120.570 0.467 0.000 2.529 41 I HA 0.348 4.518 4.170 -0.000 0.000 0.284 41 I C -1.301 175.033 176.117 0.362 0.000 1.088 41 I CA -0.748 60.786 61.300 0.390 0.000 1.062 41 I CB 0.990 39.153 38.000 0.272 0.000 1.218 41 I HN 0.015 nan 8.210 nan 0.000 0.442 42 W N 5.660 127.048 121.300 0.146 0.000 2.850 42 W HA 0.739 5.399 4.660 -0.000 0.000 0.349 42 W C -0.364 176.223 176.519 0.114 0.000 1.133 42 W CA -0.881 56.544 57.345 0.132 0.000 1.117 42 W CB 1.546 31.069 29.460 0.104 0.000 1.442 42 W HN 0.545 nan 8.180 nan 0.000 0.575 43 C N -0.470 119.009 119.300 0.299 0.000 2.797 43 C HA 0.855 5.315 4.460 -0.000 0.000 0.306 43 C C -0.523 174.538 174.990 0.119 0.000 1.207 43 C CA -1.039 58.053 59.018 0.122 0.000 1.507 43 C CB 0.428 28.150 27.740 -0.030 0.000 2.028 43 C HN 0.638 nan 8.230 nan 0.000 0.475 44 C N 2.725 122.054 119.300 0.048 0.000 2.319 44 C HA 0.698 5.158 4.460 -0.000 0.000 0.335 44 C C 0.464 175.456 174.990 0.002 0.000 1.274 44 C CA -0.316 58.732 59.018 0.051 0.000 1.806 44 C CB -0.035 27.729 27.740 0.040 0.000 2.329 44 C HN 0.941 nan 8.230 nan 0.000 0.524 45 R N 2.115 122.630 120.500 0.025 0.000 2.393 45 R HA 0.618 4.958 4.340 -0.000 0.000 0.310 45 R C -0.421 175.889 176.300 0.017 0.000 0.968 45 R CA 0.084 56.193 56.100 0.015 0.000 0.867 45 R CB 1.610 31.935 30.300 0.042 0.000 1.124 45 R HN 0.887 nan 8.270 nan 0.000 0.450 46 S N 0.980 116.685 115.700 0.008 0.000 2.619 46 S HA 0.833 5.303 4.470 -0.000 0.000 0.280 46 S C -0.016 174.593 174.600 0.015 0.000 1.150 46 S CA -0.057 58.150 58.200 0.012 0.000 0.978 46 S CB 2.218 65.422 63.200 0.007 0.000 1.041 46 S HN 0.947 nan 8.310 nan 0.000 0.485 47 G N 1.773 110.584 108.800 0.019 0.000 2.233 47 G HA2 0.189 4.149 3.960 -0.000 0.000 0.162 47 G HA3 0.189 4.149 3.960 -0.000 0.000 0.162 47 G C -0.334 174.581 174.900 0.024 0.000 1.327 47 G CA -0.232 44.881 45.100 0.021 0.000 1.187 47 G HN 1.585 nan 8.290 nan 0.000 0.479 48 S N 0.917 116.633 115.700 0.027 0.000 2.549 48 S HA 0.540 5.010 4.470 -0.000 0.000 0.283 48 S C 1.622 176.241 174.600 0.032 0.000 1.320 48 S CA 0.855 59.072 58.200 0.028 0.000 1.058 48 S CB 1.046 64.262 63.200 0.027 0.000 0.882 48 S HN 1.906 nan 8.310 nan 0.000 0.498 49 A N 5.492 128.331 122.820 0.031 0.000 1.854 49 A HA 0.211 4.531 4.320 -0.000 0.000 0.214 49 A C 2.403 180.008 177.584 0.035 0.000 1.192 49 A CA 1.514 53.571 52.037 0.033 0.000 0.611 49 A CB -1.564 17.455 19.000 0.030 0.000 0.832 49 A HN 1.200 nan 8.150 nan 0.000 0.442 50 A N 0.487 123.325 122.820 0.031 0.000 1.859 50 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 50 A C 1.761 179.365 177.584 0.033 0.000 1.198 50 A CA 2.321 54.376 52.037 0.029 0.000 0.629 50 A CB -1.020 17.995 19.000 0.024 0.000 0.830 50 A HN 0.469 nan 8.150 nan 0.000 0.446 51 D N -0.518 119.902 120.400 0.034 0.000 2.106 51 D HA -0.155 4.484 4.640 -0.000 0.000 0.191 51 D C 2.353 178.688 176.300 0.058 0.000 0.997 51 D CA 2.463 56.487 54.000 0.041 0.000 0.834 51 D CB -0.801 40.023 40.800 0.039 0.000 0.956 51 D HN 0.660 nan 8.370 nan 0.000 0.448 52 T N -1.660 112.931 114.554 0.062 0.000 2.821 52 T HA -0.135 4.215 4.350 -0.000 0.000 0.267 52 T C 1.912 176.668 174.700 0.093 0.000 1.046 52 T CA 0.981 63.132 62.100 0.085 0.000 1.139 52 T CB -0.330 68.578 68.868 0.067 0.000 0.871 52 T HN 0.176 nan 8.240 nan 0.000 0.454 53 Q N 1.178 121.017 119.800 0.066 0.000 1.993 53 Q HA 0.041 4.381 4.340 -0.000 0.000 0.202 53 Q C 2.934 178.966 176.000 0.054 0.000 0.984 53 Q CA 1.465 57.303 55.803 0.058 0.000 0.837 53 Q CB -0.579 28.183 28.738 0.041 0.000 0.902 53 Q HN 0.678 nan 8.270 nan 0.000 0.423 54 A N 1.241 124.086 122.820 0.043 0.000 1.884 54 A HA -0.252 4.068 4.320 -0.000 0.000 0.219 54 A C 2.075 179.682 177.584 0.037 0.000 1.197 54 A CA 1.734 53.789 52.037 0.030 0.000 0.637 54 A CB -0.964 18.050 19.000 0.023 0.000 0.827 54 A HN 0.352 nan 8.150 nan 0.000 0.450 55 I N -0.522 120.089 120.570 0.069 0.000 2.142 55 I HA -0.297 3.873 4.170 -0.000 0.000 0.240 55 I C 3.031 179.188 176.117 0.066 0.000 1.078 55 I CA 1.162 62.512 61.300 0.083 0.000 1.343 55 I CB -0.521 37.592 38.000 0.189 0.000 1.046 55 I HN 0.389 nan 8.210 nan 0.000 0.405 56 A N 0.670 123.583 122.820 0.154 0.000 1.883 56 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 56 A C 1.936 179.541 177.584 0.035 0.000 1.186 56 A CA 2.319 54.446 52.037 0.150 0.000 0.624 56 A CB -0.761 18.349 19.000 0.182 0.000 0.822 56 A HN 0.360 nan 8.150 nan 0.000 0.444 57 D N -0.083 120.338 120.400 0.036 0.000 2.133 57 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 57 D C 1.754 178.072 176.300 0.029 0.000 0.997 57 D CA 1.317 55.331 54.000 0.023 0.000 0.840 57 D CB -0.325 40.483 40.800 0.013 0.000 0.947 57 D HN 0.557 nan 8.370 nan 0.000 0.452 58 I N -0.031 120.546 120.570 0.012 0.000 2.286 58 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 58 I C 2.226 178.402 176.117 0.099 0.000 1.104 58 I CA 0.436 61.769 61.300 0.055 0.000 1.397 58 I CB 0.012 38.025 38.000 0.022 0.000 1.072 58 I HN -0.101 nan 8.210 nan 0.000 0.417 59 V N 0.481 120.328 119.914 -0.112 0.000 2.515 59 V HA -0.301 3.819 4.120 -0.000 0.000 0.250 59 V C 2.419 178.460 176.094 -0.089 0.000 1.058 59 V CA 1.774 63.918 62.300 -0.260 0.000 1.064 59 V CB -0.715 30.623 31.823 -0.808 0.000 0.675 59 V HN 0.503 nan 8.190 nan 0.000 0.461 60 Q N -0.606 119.179 119.800 -0.025 0.000 2.020 60 Q HA -0.270 4.070 4.340 -0.000 0.000 0.202 60 Q C 2.267 178.309 176.000 0.069 0.000 0.982 60 Q CA 2.428 58.240 55.803 0.015 0.000 0.838 60 Q CB -0.347 28.404 28.738 0.022 0.000 0.899 60 Q HN 0.754 nan 8.270 nan 0.000 0.423 61 Y N 0.513 120.805 120.300 -0.013 0.000 2.030 61 Y HA -0.353 4.197 4.550 -0.000 0.000 0.274 61 Y C 2.244 178.140 175.900 -0.008 0.000 1.153 61 Y CA 2.378 60.468 58.100 -0.016 0.000 1.115 61 Y CB -0.728 37.716 38.460 -0.027 0.000 0.969 61 Y HN 0.284 nan 8.280 nan 0.000 0.488 62 H N 0.173 119.253 119.070 0.015 0.000 2.353 62 H HA -0.208 4.348 4.556 -0.000 0.000 0.298 62 H C 2.340 177.588 175.328 -0.133 0.000 1.103 62 H CA 2.169 58.146 56.048 -0.118 0.000 1.293 62 H CB -0.248 29.511 29.762 -0.006 0.000 1.372 62 H HN 0.411 nan 8.280 nan 0.000 0.501 63 L N 0.224 121.444 121.223 -0.005 0.000 2.093 63 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 63 L C 2.610 179.434 176.870 -0.076 0.000 1.085 63 L CA 1.065 55.852 54.840 -0.090 0.000 0.755 63 L CB -0.435 41.512 42.059 -0.186 0.000 0.904 63 L HN 0.292 nan 8.230 nan 0.000 0.435 64 E N 0.857 121.009 120.200 -0.079 0.000 2.038 64 E HA -0.290 4.060 4.350 -0.000 0.000 0.195 64 E C 2.299 178.836 176.600 -0.105 0.000 1.000 64 E CA 1.422 57.785 56.400 -0.061 0.000 0.803 64 E CB -0.115 29.546 29.700 -0.065 0.000 0.750 64 E HN 0.318 nan 8.360 nan 0.000 0.448 65 L N -0.055 121.032 121.223 -0.226 0.000 2.083 65 L HA -0.183 4.157 4.340 -0.000 0.000 0.209 65 L C 2.309 179.111 176.870 -0.113 0.000 1.083 65 L CA 1.627 56.317 54.840 -0.250 0.000 0.752 65 L CB -0.411 41.380 42.059 -0.446 0.000 0.899 65 L HN 0.313 nan 8.230 nan 0.000 0.433 66 Y N 0.009 120.248 120.300 -0.102 0.000 2.128 66 Y HA -0.328 4.222 4.550 -0.000 0.000 0.284 66 Y C 2.438 178.347 175.900 0.016 0.000 1.154 66 Y CA 2.420 60.567 58.100 0.078 0.000 1.149 66 Y CB -0.588 37.896 38.460 0.041 0.000 0.976 66 Y HN 0.166 nan 8.280 nan 0.000 0.505 67 T N -0.256 114.384 114.554 0.144 0.000 2.555 67 T HA -0.270 4.080 4.350 -0.000 0.000 0.264 67 T C 2.036 176.698 174.700 -0.063 0.000 1.083 67 T CA 2.219 64.363 62.100 0.074 0.000 1.179 67 T CB -0.794 68.129 68.868 0.093 0.000 0.863 67 T HN 0.411 nan 8.240 nan 0.000 0.412 68 S N 1.363 117.004 115.700 -0.098 0.000 2.381 68 S HA -0.262 4.208 4.470 -0.000 0.000 0.230 68 S C 2.220 176.662 174.600 -0.263 0.000 1.052 68 S CA 1.673 59.784 58.200 -0.148 0.000 1.068 68 S CB -0.493 62.616 63.200 -0.152 0.000 0.918 68 S HN 0.554 nan 8.310 nan 0.000 0.448 69 Q N -0.964 118.558 119.800 -0.464 0.000 2.062 69 Q HA 0.040 4.380 4.340 -0.000 0.000 0.196 69 Q C -0.003 175.464 176.000 -0.889 0.000 0.967 69 Q CA 0.927 56.226 55.803 -0.841 0.000 0.832 69 Q CB 0.088 27.910 28.738 -1.526 0.000 0.899 69 Q HN 0.620 nan 8.270 nan 0.000 0.442 73 T N 3.319 118.001 114.554 0.212 0.000 2.831 73 T HA 0.396 4.746 4.350 -0.000 0.000 0.291 73 T C -1.888 172.957 174.700 0.242 0.000 0.981 73 T CA 0.182 62.437 62.100 0.259 0.000 1.174 73 T CB 0.738 69.743 68.868 0.229 0.000 0.929 73 T HN 0.446 nan 8.240 nan 0.000 0.532 74 P HA 0.254 nan 4.420 nan 0.000 0.284 74 P C -0.169 177.072 177.300 -0.098 0.000 1.253 74 P CA -0.654 62.331 63.100 -0.190 0.000 0.800 74 P CB 0.899 32.237 31.700 -0.603 0.000 0.961 75 S N 1.514 117.146 115.700 -0.114 0.000 2.608 75 S HA 0.088 4.558 4.470 -0.000 0.000 0.261 75 S C 1.322 175.879 174.600 -0.073 0.000 1.314 75 S CA 0.019 58.185 58.200 -0.056 0.000 0.992 75 S CB -0.403 62.763 63.200 -0.057 0.000 0.935 75 S HN 0.479 nan 8.310 nan 0.000 0.564 76 T N 0.679 115.230 114.554 -0.005 0.000 2.777 76 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 76 T C 1.682 176.284 174.700 -0.162 0.000 1.040 76 T CA 1.512 63.625 62.100 0.022 0.000 1.141 76 T CB -0.620 68.351 68.868 0.171 0.000 0.868 76 T HN 0.848 nan 8.240 nan 0.000 0.444 77 E N 0.597 120.670 120.200 -0.212 0.000 2.114 77 E HA -0.220 4.130 4.350 -0.000 0.000 0.199 77 E C 2.013 178.379 176.600 -0.389 0.000 1.008 77 E CA 1.621 57.733 56.400 -0.480 0.000 0.810 77 E CB -0.154 29.430 29.700 -0.193 0.000 0.739 77 E HN 0.363 nan 8.360 nan 0.000 0.456 78 T N 0.111 114.502 114.554 -0.272 0.000 2.821 78 T HA -0.062 4.288 4.350 -0.000 0.000 0.267 78 T C 1.734 176.270 174.700 -0.273 0.000 1.046 78 T CA 1.060 62.986 62.100 -0.290 0.000 1.139 78 T CB -0.232 68.402 68.868 -0.390 0.000 0.871 78 T HN 0.378 nan 8.240 nan 0.000 0.454 79 A N 1.446 124.135 122.820 -0.218 0.000 1.902 79 A HA 0.111 4.431 4.320 -0.000 0.000 0.217 79 A C 2.623 180.207 177.584 0.001 0.000 1.181 79 A CA 1.872 53.845 52.037 -0.107 0.000 0.623 79 A CB -1.076 17.934 19.000 0.018 0.000 0.818 79 A HN 0.503 nan 8.150 nan 0.000 0.443 80 A N -0.983 121.775 122.820 -0.103 0.000 1.877 80 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 80 A C 2.479 180.027 177.584 -0.059 0.000 1.186 80 A CA 2.147 54.133 52.037 -0.085 0.000 0.620 80 A CB -1.051 17.645 19.000 -0.506 0.000 0.822 80 A HN 0.518 nan 8.150 nan 0.000 0.443 81 S N -0.726 114.873 115.700 -0.168 0.000 2.383 81 S HA -0.139 4.331 4.470 -0.000 0.000 0.229 81 S C 1.912 176.444 174.600 -0.113 0.000 1.030 81 S CA 1.615 59.733 58.200 -0.137 0.000 1.002 81 S CB -0.495 62.608 63.200 -0.162 0.000 0.829 81 S HN 0.316 nan 8.310 nan 0.000 0.467 82 V N 1.038 120.856 119.914 -0.161 0.000 2.261 82 V HA -0.120 4.000 4.120 -0.000 0.000 0.246 82 V C 2.044 178.022 176.094 -0.193 0.000 1.047 82 V CA 1.938 64.090 62.300 -0.246 0.000 1.015 82 V CB -0.931 30.677 31.823 -0.358 0.000 0.642 82 V HN 0.450 nan 8.190 nan 0.000 0.446 83 F N 0.842 120.731 119.950 -0.103 0.000 2.065 83 F HA -0.233 4.294 4.527 -0.000 0.000 0.298 83 F C 2.519 178.297 175.800 -0.037 0.000 1.112 83 F CA 2.327 60.293 58.000 -0.056 0.000 1.212 83 F CB -0.657 38.322 39.000 -0.036 0.000 0.975 83 F HN 0.072 nan 8.300 nan 0.000 0.476 84 K N 0.317 120.817 120.400 0.166 0.000 2.020 84 K HA -0.298 4.022 4.320 -0.000 0.000 0.212 84 K C 2.082 178.736 176.600 0.091 0.000 1.050 84 K CA 2.070 58.410 56.287 0.089 0.000 0.929 84 K CB -0.337 32.162 32.500 -0.002 0.000 0.714 84 K HN 0.083 nan 8.250 nan 0.000 0.443 85 E N 0.845 121.064 120.200 0.032 0.000 2.065 85 E HA -0.187 4.163 4.350 -0.000 0.000 0.201 85 E C 2.018 178.653 176.600 0.059 0.000 1.016 85 E CA 1.764 58.185 56.400 0.035 0.000 0.818 85 E CB -0.271 29.400 29.700 -0.048 0.000 0.749 85 E HN 0.375 nan 8.360 nan 0.000 0.453 86 L N -0.687 120.546 121.223 0.015 0.000 2.017 86 L HA -0.240 4.100 4.340 -0.000 0.000 0.208 86 L C 2.605 179.516 176.870 0.068 0.000 1.073 86 L CA 1.221 56.074 54.840 0.022 0.000 0.745 86 L CB -0.455 41.602 42.059 -0.004 0.000 0.894 86 L HN 0.301 nan 8.230 nan 0.000 0.432 87 C N -1.539 117.831 119.300 0.116 0.000 2.435 87 C HA -0.194 4.266 4.460 -0.000 0.000 0.279 87 C C 2.695 177.763 174.990 0.130 0.000 1.321 87 C CA 0.437 59.528 59.018 0.121 0.000 1.752 87 C CB -0.743 27.082 27.740 0.142 0.000 1.959 87 C HN 0.519 nan 8.230 nan 0.000 0.500 88 Y N 1.652 121.963 120.300 0.019 0.000 2.201 88 Y HA -0.067 4.483 4.550 -0.000 0.000 0.292 88 Y C 2.446 178.350 175.900 0.005 0.000 1.119 88 Y CA 1.752 59.858 58.100 0.010 0.000 1.127 88 Y CB -0.214 38.246 38.460 0.000 0.000 1.019 88 Y HN 0.120 nan 8.280 nan 0.000 0.514 89 E N 0.581 120.778 120.200 -0.005 0.000 2.265 89 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 89 E C 0.485 177.011 176.600 -0.123 0.000 0.996 89 E CA 1.150 57.484 56.400 -0.110 0.000 0.832 89 E CB -0.162 29.550 29.700 0.021 0.000 0.756 89 E HN 0.463 nan 8.360 nan 0.000 0.491 90 N N -0.038 118.619 118.700 -0.071 0.000 2.401 90 N HA 0.018 4.758 4.740 -0.000 0.000 0.264 90 N C 0.561 176.040 175.510 -0.052 0.000 1.238 90 N CA 0.013 53.031 53.050 -0.054 0.000 0.889 90 N CB 0.588 39.065 38.487 -0.016 0.000 1.196 90 N HN 0.208 nan 8.380 nan 0.000 0.511 91 K N -0.172 120.173 120.400 -0.092 0.000 2.113 91 K HA -0.123 4.197 4.320 -0.000 0.000 0.208 91 K C 0.238 176.813 176.600 -0.042 0.000 1.047 91 K CA 0.993 57.244 56.287 -0.061 0.000 0.928 91 K CB -0.091 32.352 32.500 -0.095 0.000 0.716 91 K HN -0.028 nan 8.250 nan 0.000 0.446 95 L N 1.032 122.258 121.223 0.006 0.000 2.362 95 L HA 0.587 4.927 4.340 -0.000 0.000 0.271 95 L C -0.329 176.553 176.870 0.020 0.000 1.002 95 L CA -0.377 54.474 54.840 0.018 0.000 0.818 95 L CB 2.349 44.425 42.059 0.029 0.000 1.298 95 L HN -0.179 nan 8.230 nan 0.000 0.420 96 T N 2.061 116.630 114.554 0.024 0.000 3.150 96 T HA 0.681 5.031 4.350 -0.000 0.000 0.383 96 T C -0.539 174.178 174.700 0.028 0.000 1.313 96 T CA -0.477 61.637 62.100 0.023 0.000 1.235 96 T CB 0.984 69.864 68.868 0.019 0.000 1.088 96 T HN 0.635 nan 8.240 nan 0.000 0.556 97 A N 1.809 124.648 122.820 0.032 0.000 2.465 97 A HA 0.822 5.142 4.320 -0.000 0.000 0.292 97 A C -0.104 177.496 177.584 0.025 0.000 1.041 97 A CA -0.851 51.206 52.037 0.033 0.000 0.718 97 A CB 1.402 20.433 19.000 0.052 0.000 1.266 97 A HN 0.775 nan 8.150 nan 0.000 0.403 98 G N 1.478 110.284 108.800 0.010 0.000 2.557 98 G HA2 0.615 4.575 3.960 -0.000 0.000 0.310 98 G HA3 0.615 4.575 3.960 -0.000 0.000 0.310 98 G C -0.859 174.022 174.900 -0.031 0.000 1.328 98 G CA -0.357 44.743 45.100 0.000 0.000 0.945 98 G HN 0.663 nan 8.290 nan 0.000 0.494 99 I N 1.990 122.517 120.570 -0.071 0.000 2.608 99 I HA 0.456 4.626 4.170 -0.000 0.000 0.295 99 I C -0.554 175.470 176.117 -0.155 0.000 1.049 99 I CA -0.941 60.264 61.300 -0.158 0.000 1.063 99 I CB 2.699 40.490 38.000 -0.347 0.000 1.248 99 I HN 0.212 nan 8.210 nan 0.000 0.424 100 I N 5.525 126.015 120.570 -0.133 0.000 2.378 100 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 100 I C -0.723 175.348 176.117 -0.078 0.000 0.992 100 I CA -0.854 60.404 61.300 -0.071 0.000 1.154 100 I CB 1.972 39.960 38.000 -0.021 0.000 1.315 100 I HN 0.135 nan 8.210 nan 0.000 0.448 101 V N 5.477 125.381 119.914 -0.018 0.000 2.459 101 V HA 0.820 4.940 4.120 -0.000 0.000 0.295 101 V C -0.001 176.203 176.094 0.183 0.000 1.029 101 V CA -0.405 61.931 62.300 0.059 0.000 0.874 101 V CB 1.494 33.361 31.823 0.073 0.000 0.985 101 V HN 0.853 nan 8.190 nan 0.000 0.438 102 A N 3.362 126.307 122.820 0.209 0.000 2.486 102 A HA 1.006 5.326 4.320 -0.000 0.000 0.300 102 A C -0.246 177.493 177.584 0.260 0.000 1.048 102 A CA -0.035 52.133 52.037 0.218 0.000 0.696 102 A CB 2.142 21.246 19.000 0.173 0.000 1.278 102 A HN 1.310 nan 8.150 nan 0.000 0.405 103 G N -0.546 108.398 108.800 0.240 0.000 2.677 103 G HA2 0.554 4.514 3.960 -0.000 0.000 0.291 103 G HA3 0.554 4.514 3.960 -0.000 0.000 0.291 103 G C -1.977 173.057 174.900 0.223 0.000 1.435 103 G CA -0.451 44.804 45.100 0.257 0.000 0.826 103 G HN 1.111 nan 8.290 nan 0.000 0.491 104 Y N 1.296 121.660 120.300 0.107 0.000 2.446 104 Y HA 0.456 5.006 4.550 -0.000 0.000 0.338 104 Y C 1.708 177.646 175.900 0.064 0.000 1.055 104 Y CA -0.379 57.752 58.100 0.051 0.000 1.101 104 Y CB 1.932 40.396 38.460 0.006 0.000 1.221 104 Y HN 0.732 nan 8.280 nan 0.000 0.460 105 K N 1.942 122.271 120.400 -0.118 0.000 3.206 105 K HA -0.451 3.869 4.320 -0.000 0.000 0.193 105 K C 0.448 176.998 176.600 -0.084 0.000 0.835 105 K CA 2.699 58.944 56.287 -0.071 0.000 0.815 105 K CB -0.586 31.889 32.500 -0.041 0.000 1.707 105 K HN 0.943 nan 8.250 nan 0.000 0.581 106 N N 1.035 119.662 118.700 -0.121 0.000 2.412 106 N HA -0.037 4.703 4.740 -0.000 0.000 0.184 106 N C 0.980 176.416 175.510 -0.123 0.000 1.101 106 N CA 0.901 53.895 53.050 -0.095 0.000 0.881 106 N CB 0.414 38.865 38.487 -0.061 0.000 0.969 106 N HN 0.343 nan 8.380 nan 0.000 0.459 107 K N -0.243 120.013 120.400 -0.239 0.000 1.957 107 K HA -0.200 4.120 4.320 -0.000 0.000 0.155 107 K C 0.211 176.734 176.600 -0.129 0.000 1.342 107 K CA 1.511 57.701 56.287 -0.161 0.000 0.382 107 K CB -1.534 30.976 32.500 0.018 0.000 0.664 107 K HN 0.257 nan 8.250 nan 0.000 0.799 108 G N 1.079 109.914 108.800 0.058 0.000 2.389 108 G HA2 0.564 4.524 3.960 -0.000 0.000 0.328 108 G HA3 0.564 4.524 3.960 -0.000 0.000 0.328 108 G C -1.278 173.652 174.900 0.050 0.000 1.133 108 G CA -0.252 44.904 45.100 0.094 0.000 0.891 108 G HN 0.448 nan 8.290 nan 0.000 0.485 109 E N -0.161 120.084 120.200 0.076 0.000 2.343 109 E HA 0.477 4.827 4.350 -0.000 0.000 0.278 109 E C -1.455 175.173 176.600 0.046 0.000 0.910 109 E CA -0.674 55.748 56.400 0.037 0.000 0.757 109 E CB 3.112 32.864 29.700 0.086 0.000 1.218 109 E HN 0.275 nan 8.360 nan 0.000 0.435 110 V N 2.935 122.783 119.914 -0.110 0.000 2.577 110 V HA 0.432 4.552 4.120 -0.000 0.000 0.303 110 V C -1.502 174.393 176.094 -0.331 0.000 1.042 110 V CA -0.757 61.492 62.300 -0.084 0.000 0.872 110 V CB 1.072 32.880 31.823 -0.026 0.000 0.998 110 V HN 0.576 nan 8.190 nan 0.000 0.423 111 Y N 1.583 121.890 120.300 0.011 0.000 2.425 111 Y HA 0.639 5.189 4.550 -0.000 0.000 0.344 111 Y C 0.379 176.269 175.900 -0.016 0.000 0.969 111 Y CA -0.580 57.521 58.100 0.001 0.000 1.052 111 Y CB 2.395 40.855 38.460 0.001 0.000 1.215 111 Y HN 0.538 nan 8.280 nan 0.000 0.451 112 T N 4.504 119.128 114.554 0.116 0.000 2.807 112 T HA 0.686 5.036 4.350 -0.000 0.000 0.279 112 T C -0.991 173.783 174.700 0.124 0.000 0.993 112 T CA -0.455 61.688 62.100 0.072 0.000 0.970 112 T CB 0.168 69.048 68.868 0.020 0.000 0.950 112 T HN 0.493 nan 8.240 nan 0.000 0.441 113 I N 8.927 129.533 120.570 0.059 0.000 2.428 113 I HA 0.355 4.525 4.170 -0.000 0.000 0.279 113 I C -1.989 174.166 176.117 0.063 0.000 1.040 113 I CA -2.085 59.256 61.300 0.069 0.000 1.171 113 I CB 1.931 39.943 38.000 0.021 0.000 1.312 113 I HN 0.468 nan 8.210 nan 0.000 0.470 114 P HA 0.164 nan 4.420 nan 0.000 0.279 114 P C 0.984 178.328 177.300 0.073 0.000 1.282 114 P CA -0.523 62.621 63.100 0.073 0.000 0.788 114 P CB 1.393 33.143 31.700 0.083 0.000 1.139 115 L N 0.542 121.798 121.223 0.055 0.000 2.051 115 L HA -0.155 4.185 4.340 -0.000 0.000 0.214 115 L C 2.649 179.561 176.870 0.070 0.000 1.076 115 L CA 2.785 57.657 54.840 0.052 0.000 0.758 115 L CB -1.780 40.299 42.059 0.034 0.000 0.890 115 L HN 0.602 nan 8.230 nan 0.000 0.433 116 G N -2.335 106.519 108.800 0.089 0.000 2.679 116 G HA2 0.204 4.164 3.960 -0.000 0.000 0.212 116 G HA3 0.204 4.164 3.960 -0.000 0.000 0.212 116 G C 1.237 176.246 174.900 0.182 0.000 1.137 116 G CA 0.573 45.742 45.100 0.116 0.000 0.787 116 G HN 0.690 nan 8.290 nan 0.000 0.534 117 G N -0.441 108.456 108.800 0.161 0.000 2.141 117 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.242 117 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.242 117 G C 0.602 175.574 174.900 0.120 0.000 0.982 117 G CA 0.654 45.870 45.100 0.193 0.000 0.662 117 G HN 1.410 nan 8.290 nan 0.000 0.527 118 S N -1.151 114.601 115.700 0.087 0.000 2.614 118 S HA 0.762 5.232 4.470 -0.000 0.000 0.265 118 S C 0.095 174.613 174.600 -0.137 0.000 1.303 118 S CA -0.163 58.007 58.200 -0.051 0.000 1.000 118 S CB 2.667 65.897 63.200 0.051 0.000 0.935 118 S HN 1.096 nan 8.310 nan 0.000 0.551 119 V N 2.383 122.079 119.914 -0.364 0.000 2.656 119 V HA 0.500 4.620 4.120 -0.000 0.000 0.307 119 V C -0.783 174.997 176.094 -0.525 0.000 1.051 119 V CA -0.654 61.496 62.300 -0.250 0.000 0.893 119 V CB 1.566 33.337 31.823 -0.086 0.000 0.999 119 V HN 0.962 nan 8.190 nan 0.000 0.426 120 H N 3.091 122.203 119.070 0.070 0.000 2.782 120 H HA 0.424 4.980 4.556 -0.000 0.000 0.347 120 H C -0.788 174.525 175.328 -0.025 0.000 1.038 120 H CA -0.755 55.306 56.048 0.021 0.000 1.255 120 H CB 2.654 32.404 29.762 -0.020 0.000 1.623 120 H HN 0.557 nan 8.280 nan 0.000 0.525 121 K N 4.212 124.604 120.400 -0.015 0.000 2.211 121 K HA 0.569 4.889 4.320 -0.000 0.000 0.275 121 K C -1.203 175.284 176.600 -0.189 0.000 1.024 121 K CA -0.408 55.695 56.287 -0.306 0.000 0.887 121 K CB 0.697 32.958 32.500 -0.399 0.000 1.084 121 K HN 0.482 nan 8.250 nan 0.000 0.463 122 L N 4.670 125.760 121.223 -0.222 0.000 2.469 122 L HA 0.368 4.708 4.340 -0.000 0.000 0.256 122 L C -2.037 174.759 176.870 -0.124 0.000 1.006 122 L CA -2.205 52.541 54.840 -0.157 0.000 0.832 122 L CB 2.207 44.142 42.059 -0.207 0.000 1.421 122 L HN 0.468 nan 8.230 nan 0.000 0.410 123 P HA -0.116 nan 4.420 nan 0.000 0.218 123 P C -1.161 176.197 177.300 0.096 0.000 1.148 123 P CA 1.453 64.610 63.100 0.094 0.000 0.822 123 P CB 0.078 31.910 31.700 0.219 0.000 0.784 124 Y N -4.497 115.628 120.300 -0.292 0.000 2.741 124 Y HA 0.715 5.265 4.550 -0.000 0.000 0.339 124 Y C -1.977 173.794 175.900 -0.216 0.000 1.226 124 Y CA -1.750 56.197 58.100 -0.255 0.000 1.072 124 Y CB 0.466 38.669 38.460 -0.428 0.000 1.331 124 Y HN -0.151 nan 8.280 nan 0.000 0.453 125 A N 1.704 124.274 122.820 -0.415 0.000 2.612 125 A HA 0.831 5.151 4.320 -0.000 0.000 0.293 125 A C -1.684 175.753 177.584 -0.245 0.000 1.075 125 A CA -0.484 51.269 52.037 -0.475 0.000 0.680 125 A CB 1.437 20.283 19.000 -0.257 0.000 1.279 125 A HN 1.351 nan 8.150 nan 0.000 0.411 126 I N -2.115 118.289 120.570 -0.276 0.000 2.769 126 I HA 0.986 5.155 4.170 -0.000 0.000 0.298 126 I C -0.247 175.787 176.117 -0.138 0.000 1.128 126 I CA -0.949 60.248 61.300 -0.170 0.000 1.031 126 I CB 2.110 39.973 38.000 -0.227 0.000 1.235 126 I HN 1.318 nan 8.210 nan 0.000 0.423 127 A N 2.798 125.577 122.820 -0.068 0.000 2.564 127 A HA 0.987 5.307 4.320 -0.000 0.000 0.291 127 A C -0.283 177.295 177.584 -0.009 0.000 1.102 127 A CA -0.332 51.689 52.037 -0.027 0.000 0.660 127 A CB 0.876 19.861 19.000 -0.024 0.000 1.283 127 A HN 2.392 nan 8.150 nan 0.000 0.430 128 G N -0.990 107.810 108.800 0.000 0.000 2.629 128 G HA2 0.343 4.303 3.960 -0.000 0.000 0.686 128 G HA3 0.343 4.303 3.960 -0.000 0.000 0.686 128 G C 0.764 175.659 174.900 -0.008 0.000 1.232 128 G CA 0.426 45.528 45.100 0.003 0.000 0.803 128 G HN 2.278 nan 8.290 nan 0.000 0.638 129 S N -0.260 115.435 115.700 -0.008 0.000 2.365 129 S HA -0.066 4.404 4.470 -0.000 0.000 0.225 129 S C 2.600 177.147 174.600 -0.088 0.000 1.039 129 S CA 2.357 60.536 58.200 -0.035 0.000 1.033 129 S CB -0.736 62.468 63.200 0.006 0.000 0.887 129 S HN 2.313 nan 8.310 nan 0.000 0.447 130 G N 1.365 110.165 108.800 0.001 0.000 2.625 130 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.214 130 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.214 130 G C 1.570 176.461 174.900 -0.015 0.000 1.132 130 G CA 0.911 46.048 45.100 0.060 0.000 0.782 130 G HN 0.786 nan 8.290 nan 0.000 0.538 131 S N 1.089 116.765 115.700 -0.039 0.000 2.383 131 S HA -0.194 4.276 4.470 -0.000 0.000 0.227 131 S C 2.457 177.128 174.600 0.120 0.000 1.026 131 S CA 1.967 60.177 58.200 0.017 0.000 0.981 131 S CB -1.075 62.137 63.200 0.020 0.000 0.818 131 S HN 0.455 nan 8.310 nan 0.000 0.472 132 T N 0.620 115.147 114.554 -0.044 0.000 2.685 132 T HA -0.169 4.181 4.350 -0.000 0.000 0.268 132 T C 1.383 176.127 174.700 0.074 0.000 1.034 132 T CA 1.533 63.597 62.100 -0.061 0.000 1.149 132 T CB -1.097 67.505 68.868 -0.443 0.000 0.860 132 T HN 0.380 nan 8.240 nan 0.000 0.449 133 F N 2.217 122.279 119.950 0.188 0.000 2.269 133 F HA 0.188 4.715 4.527 -0.000 0.000 0.301 133 F C 2.175 178.080 175.800 0.175 0.000 1.082 133 F CA -0.282 57.797 58.000 0.132 0.000 1.360 133 F CB -0.783 38.306 39.000 0.148 0.000 1.041 133 F HN 0.387 nan 8.300 nan 0.000 0.512 134 I N -4.706 116.074 120.570 0.350 0.000 3.928 134 I HA 0.075 4.245 4.170 -0.000 0.000 0.335 134 I C 1.469 177.725 176.117 0.232 0.000 1.325 134 I CA 0.001 61.462 61.300 0.267 0.000 1.107 134 I CB -0.950 37.152 38.000 0.170 0.000 1.014 134 I HN -0.057 nan 8.210 nan 0.000 0.400 135 Y N 2.792 123.176 120.300 0.139 0.000 2.165 135 Y HA -0.148 4.402 4.550 -0.000 0.000 0.286 135 Y C 2.750 178.744 175.900 0.156 0.000 1.155 135 Y CA 2.190 60.363 58.100 0.120 0.000 1.164 135 Y CB -0.483 38.011 38.460 0.056 0.000 0.978 135 Y HN 0.320 nan 8.280 nan 0.000 0.513 136 G N -1.180 107.808 108.800 0.313 0.000 2.453 136 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.215 136 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.215 136 G C 1.466 176.512 174.900 0.243 0.000 1.201 136 G CA 1.077 46.320 45.100 0.238 0.000 0.784 136 G HN 0.445 nan 8.290 nan 0.000 0.545 137 Y N 1.136 121.524 120.300 0.146 0.000 2.030 137 Y HA -0.293 4.257 4.550 -0.000 0.000 0.274 137 Y C 3.063 179.070 175.900 0.178 0.000 1.153 137 Y CA 1.887 60.068 58.100 0.135 0.000 1.115 137 Y CB -0.772 37.752 38.460 0.106 0.000 0.969 137 Y HN 0.278 nan 8.280 nan 0.000 0.488 138 C N 0.119 119.590 119.300 0.284 0.000 2.401 138 C HA -0.237 4.223 4.460 -0.000 0.000 0.276 138 C C 2.473 177.636 174.990 0.288 0.000 1.233 138 C CA 1.595 60.794 59.018 0.302 0.000 1.753 138 C CB -1.448 26.493 27.740 0.334 0.000 2.029 138 C HN 0.728 nan 8.230 nan 0.000 0.478 139 D N -0.058 120.489 120.400 0.245 0.000 2.264 139 D HA -0.108 4.532 4.640 -0.000 0.000 0.208 139 D C 2.279 178.662 176.300 0.137 0.000 0.966 139 D CA 0.968 55.100 54.000 0.219 0.000 0.864 139 D CB 0.063 40.979 40.800 0.194 0.000 0.933 139 D HN 0.276 nan 8.370 nan 0.000 0.499 140 K N -0.039 120.404 120.400 0.072 0.000 2.128 140 K HA 0.085 4.405 4.320 -0.000 0.000 0.202 140 K C 1.118 177.678 176.600 -0.065 0.000 1.050 140 K CA 0.659 56.946 56.287 0.000 0.000 0.966 140 K CB -0.180 32.309 32.500 -0.018 0.000 0.759 140 K HN 0.143 nan 8.250 nan 0.000 0.454 141 N N -0.212 118.403 118.700 -0.142 0.000 2.314 141 N HA 0.031 4.771 4.740 -0.000 0.000 0.200 141 N C -0.620 174.815 175.510 -0.125 0.000 1.135 141 N CA -0.172 52.791 53.050 -0.146 0.000 0.835 141 N CB 0.135 38.404 38.487 -0.362 0.000 0.989 141 N HN -0.022 nan 8.380 nan 0.000 0.478 142 F N 1.159 120.909 119.950 -0.333 0.000 2.427 142 F HA 0.510 5.037 4.527 -0.000 0.000 0.346 142 F C -0.286 175.257 175.800 -0.429 0.000 1.120 142 F CA -0.905 56.655 58.000 -0.734 0.000 1.033 142 F CB 0.678 39.085 39.000 -0.989 0.000 1.126 142 F HN -0.247 nan 8.300 nan 0.000 0.462 143 R N 3.871 123.582 120.500 -1.315 0.000 2.807 143 R HA 0.370 4.710 4.340 -0.000 0.000 0.276 143 R C -0.895 174.687 176.300 -1.196 0.000 0.979 143 R CA -1.043 54.503 56.100 -0.923 0.000 0.928 143 R CB 2.032 32.038 30.300 -0.491 0.000 1.191 143 R HN 0.649 nan 8.270 nan 0.000 0.471 144 E N 0.982 120.790 120.200 -0.654 0.000 2.349 144 E HA 0.102 4.452 4.350 -0.000 0.000 0.262 144 E C -0.433 176.029 176.600 -0.229 0.000 1.088 144 E CA -0.291 55.881 56.400 -0.379 0.000 0.899 144 E CB 0.493 30.125 29.700 -0.114 0.000 1.044 144 E HN 0.565 nan 8.360 nan 0.000 0.420 145 N N 0.251 118.893 118.700 -0.097 0.000 2.725 145 N HA -0.219 4.521 4.740 -0.000 0.000 0.249 145 N C -0.392 175.102 175.510 -0.027 0.000 1.103 145 N CA 0.048 53.084 53.050 -0.023 0.000 0.707 145 N CB -1.150 37.320 38.487 -0.028 0.000 1.043 145 N HN 0.397 nan 8.380 nan 0.000 0.553 146 M N 0.216 119.774 119.600 -0.071 0.000 2.061 146 M HA 0.111 4.591 4.480 -0.000 0.000 0.266 146 M C 1.137 177.432 176.300 -0.008 0.000 1.284 146 M CA 0.381 55.612 55.300 -0.114 0.000 1.112 146 M CB 0.327 32.785 32.600 -0.236 0.000 1.365 146 M HN 0.292 nan 8.290 nan 0.000 0.453 147 S N -0.868 114.764 115.700 -0.113 0.000 2.638 147 S HA 0.320 4.790 4.470 -0.000 0.000 0.298 147 S C 0.489 174.856 174.600 -0.388 0.000 1.111 147 S CA -1.013 57.126 58.200 -0.102 0.000 1.027 147 S CB 1.818 64.972 63.200 -0.077 0.000 1.064 147 S HN 0.771 nan 8.310 nan 0.000 0.525 148 K N 1.418 121.582 120.400 -0.394 0.000 2.034 148 K HA -0.291 4.029 4.320 -0.000 0.000 0.214 148 K C 1.836 178.204 176.600 -0.386 0.000 1.051 148 K CA 2.425 58.360 56.287 -0.587 0.000 0.931 148 K CB -0.619 31.776 32.500 -0.175 0.000 0.715 148 K HN 0.877 nan 8.250 nan 0.000 0.446 149 E N 0.458 120.527 120.200 -0.217 0.000 2.070 149 E HA -0.243 4.107 4.350 -0.000 0.000 0.197 149 E C 1.999 178.502 176.600 -0.162 0.000 1.004 149 E CA 1.695 58.002 56.400 -0.155 0.000 0.805 149 E CB -0.298 29.341 29.700 -0.101 0.000 0.744 149 E HN 0.496 nan 8.360 nan 0.000 0.451 150 E N 0.548 120.643 120.200 -0.175 0.000 2.031 150 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 150 E C 2.290 178.801 176.600 -0.148 0.000 0.994 150 E CA 1.692 58.003 56.400 -0.148 0.000 0.800 150 E CB -0.182 29.422 29.700 -0.160 0.000 0.752 150 E HN 0.246 nan 8.360 nan 0.000 0.447 151 T N 0.982 115.382 114.554 -0.255 0.000 2.720 151 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 151 T C 2.079 176.725 174.700 -0.089 0.000 1.037 151 T CA 1.074 63.051 62.100 -0.204 0.000 1.144 151 T CB -0.219 68.353 68.868 -0.493 0.000 0.864 151 T HN -0.031 nan 8.240 nan 0.000 0.444 152 V N 1.879 121.690 119.914 -0.171 0.000 2.407 152 V HA -0.180 3.940 4.120 -0.000 0.000 0.248 152 V C 2.370 178.403 176.094 -0.101 0.000 1.055 152 V CA 1.672 63.902 62.300 -0.118 0.000 1.049 152 V CB -0.515 31.228 31.823 -0.133 0.000 0.662 152 V HN 0.454 nan 8.190 nan 0.000 0.455 153 D N -0.448 119.879 120.400 -0.121 0.000 2.077 153 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 153 D C 1.939 178.135 176.300 -0.172 0.000 0.986 153 D CA 1.456 55.321 54.000 -0.226 0.000 0.829 153 D CB -0.365 40.312 40.800 -0.205 0.000 0.983 153 D HN 0.432 nan 8.370 nan 0.000 0.453 154 F N 1.832 121.709 119.950 -0.122 0.000 2.087 154 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 154 F C 2.219 178.063 175.800 0.072 0.000 1.100 154 F CA 1.376 59.395 58.000 0.031 0.000 1.226 154 F CB -0.361 38.641 39.000 0.002 0.000 0.983 154 F HN -0.099 nan 8.300 nan 0.000 0.479 155 I N 0.103 120.692 120.570 0.032 0.000 2.202 155 I HA -0.302 3.868 4.170 -0.000 0.000 0.242 155 I C 2.525 178.576 176.117 -0.109 0.000 1.091 155 I CA 1.706 62.956 61.300 -0.083 0.000 1.368 155 I CB -0.609 37.408 38.000 0.028 0.000 1.058 155 I HN 0.144 nan 8.210 nan 0.000 0.410 156 K N 0.295 120.630 120.400 -0.108 0.000 2.103 156 K HA -0.216 4.104 4.320 -0.000 0.000 0.207 156 K C 2.048 178.609 176.600 -0.065 0.000 1.048 156 K CA 1.636 57.856 56.287 -0.113 0.000 0.930 156 K CB -0.100 32.301 32.500 -0.166 0.000 0.716 156 K HN 0.459 nan 8.250 nan 0.000 0.444 157 H N -1.153 117.878 119.070 -0.065 0.000 2.343 157 H HA 0.002 4.558 4.556 -0.000 0.000 0.303 157 H C 2.303 177.474 175.328 -0.261 0.000 1.068 157 H CA 1.050 57.023 56.048 -0.125 0.000 1.359 157 H CB 0.230 29.994 29.762 0.004 0.000 1.402 157 H HN 0.140 nan 8.280 nan 0.000 0.515 158 S N 1.002 116.639 115.700 -0.105 0.000 2.359 158 S HA -0.162 4.308 4.470 -0.000 0.000 0.222 158 S C 2.181 176.709 174.600 -0.120 0.000 1.038 158 S CA 1.092 59.182 58.200 -0.182 0.000 1.051 158 S CB -0.341 62.682 63.200 -0.295 0.000 0.944 158 S HN 0.276 nan 8.310 nan 0.000 0.433 159 L N 1.892 123.060 121.223 -0.092 0.000 2.191 159 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 159 L C 2.717 179.559 176.870 -0.046 0.000 1.103 159 L CA 1.417 56.229 54.840 -0.046 0.000 0.769 159 L CB -1.160 40.877 42.059 -0.036 0.000 0.908 159 L HN 0.470 nan 8.230 nan 0.000 0.438 160 S N -1.043 114.617 115.700 -0.067 0.000 2.368 160 S HA -0.190 4.280 4.470 -0.000 0.000 0.224 160 S C 1.922 176.446 174.600 -0.127 0.000 1.029 160 S CA 0.584 58.734 58.200 -0.083 0.000 0.988 160 S CB -0.224 62.939 63.200 -0.061 0.000 0.838 160 S HN 0.373 nan 8.310 nan 0.000 0.462 161 Q N 1.696 121.412 119.800 -0.139 0.000 2.020 161 Q HA 0.056 4.396 4.340 -0.000 0.000 0.202 161 Q C 2.725 178.732 176.000 0.012 0.000 0.982 161 Q CA 1.803 57.535 55.803 -0.119 0.000 0.838 161 Q CB -1.170 27.508 28.738 -0.101 0.000 0.899 161 Q HN 0.680 nan 8.270 nan 0.000 0.423 162 A N 1.107 123.989 122.820 0.104 0.000 1.927 162 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 162 A C 2.152 179.832 177.584 0.160 0.000 1.185 162 A CA 1.586 53.762 52.037 0.232 0.000 0.639 162 A CB -0.856 18.238 19.000 0.155 0.000 0.820 162 A HN 0.382 nan 8.150 nan 0.000 0.451 163 I N -0.973 119.616 120.570 0.031 0.000 2.394 163 I HA -0.232 3.938 4.170 -0.000 0.000 0.251 163 I C 2.517 178.584 176.117 -0.084 0.000 1.136 163 I CA 1.679 62.973 61.300 -0.010 0.000 1.425 163 I CB -0.307 37.669 38.000 -0.040 0.000 1.079 163 I HN 0.440 nan 8.210 nan 0.000 0.425 164 K N 0.810 121.081 120.400 -0.215 0.000 2.002 164 K HA -0.195 4.125 4.320 -0.000 0.000 0.209 164 K C 2.045 178.357 176.600 -0.481 0.000 1.048 164 K CA 1.923 57.924 56.287 -0.476 0.000 0.930 164 K CB -0.198 31.798 32.500 -0.840 0.000 0.714 164 K HN 0.239 nan 8.250 nan 0.000 0.438 165 W N 1.087 122.284 121.300 -0.172 0.000 2.441 165 W HA -0.014 4.646 4.660 -0.000 0.000 0.302 165 W C 0.733 177.146 176.519 -0.177 0.000 1.191 165 W CA -0.471 56.661 57.345 -0.355 0.000 1.327 165 W CB -0.280 28.642 29.460 -0.896 0.000 1.128 165 W HN 0.110 nan 8.180 nan 0.000 0.522 166 D N -0.205 120.388 120.400 0.321 0.000 2.351 166 D HA 0.133 4.773 4.640 -0.000 0.000 0.251 166 D C 1.265 177.674 176.300 0.182 0.000 1.137 166 D CA 0.405 54.641 54.000 0.394 0.000 0.879 166 D CB 1.516 42.582 40.800 0.443 0.000 1.181 166 D HN 0.071 nan 8.370 nan 0.000 0.448 167 G N 1.785 110.677 108.800 0.153 0.000 2.813 167 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.209 167 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.209 167 G C 1.041 175.982 174.900 0.070 0.000 1.150 167 G CA -0.121 45.030 45.100 0.085 0.000 0.785 167 G HN 0.460 nan 8.290 nan 0.000 0.535 168 S N 0.257 116.012 115.700 0.090 0.000 2.605 168 S HA 0.323 4.793 4.470 -0.000 0.000 0.217 168 S C 0.592 175.223 174.600 0.051 0.000 0.958 168 S CA -0.234 58.003 58.200 0.063 0.000 0.919 168 S CB 0.279 63.518 63.200 0.065 0.000 0.780 168 S HN 0.208 nan 8.310 nan 0.000 0.507 169 S N 0.018 115.752 115.700 0.057 0.000 2.634 169 S HA 0.913 5.383 4.470 -0.000 0.000 0.296 169 S C 0.202 174.812 174.600 0.016 0.000 1.104 169 S CA -0.482 57.742 58.200 0.040 0.000 0.920 169 S CB 2.119 65.357 63.200 0.063 0.000 1.111 169 S HN 0.520 nan 8.310 nan 0.000 0.493 170 G N -0.698 108.103 108.800 0.001 0.000 2.345 170 G HA2 0.555 4.515 3.960 -0.000 0.000 0.285 170 G HA3 0.555 4.515 3.960 -0.000 0.000 0.285 170 G C -0.033 174.856 174.900 -0.019 0.000 1.297 170 G CA 0.307 45.397 45.100 -0.016 0.000 0.875 170 G HN 1.764 nan 8.290 nan 0.000 0.506 171 G N -1.921 106.863 108.800 -0.026 0.000 2.520 171 G HA2 0.333 4.293 3.960 -0.000 0.000 0.248 171 G HA3 0.333 4.293 3.960 -0.000 0.000 0.248 171 G C 0.585 175.472 174.900 -0.022 0.000 1.161 171 G CA 1.469 46.554 45.100 -0.024 0.000 0.946 171 G HN 2.375 nan 8.290 nan 0.000 0.565 172 V N -1.302 118.602 119.914 -0.016 0.000 3.096 172 V HA 0.848 4.968 4.120 -0.000 0.000 0.319 172 V C 0.623 176.709 176.094 -0.012 0.000 1.103 172 V CA -1.229 61.062 62.300 -0.015 0.000 1.016 172 V CB 1.829 33.645 31.823 -0.011 0.000 1.090 172 V HN 0.937 nan 8.190 nan 0.000 0.449 173 I N 2.210 122.771 120.570 -0.015 0.000 2.312 173 I HA 0.512 4.682 4.170 -0.000 0.000 0.290 173 I C 0.243 176.354 176.117 -0.011 0.000 1.008 173 I CA -0.382 60.910 61.300 -0.014 0.000 1.226 173 I CB 1.183 39.169 38.000 -0.023 0.000 1.371 173 I HN 0.645 nan 8.210 nan 0.000 0.468 174 R N 7.007 127.506 120.500 -0.002 0.000 2.474 174 R HA 0.762 5.102 4.340 -0.000 0.000 0.295 174 R C -0.735 175.561 176.300 -0.006 0.000 0.980 174 R CA -0.632 55.468 56.100 0.000 0.000 0.934 174 R CB 2.124 32.436 30.300 0.019 0.000 1.101 174 R HN 0.536 nan 8.270 nan 0.000 0.469 175 M N 1.147 120.732 119.600 -0.024 0.000 2.658 175 M HA 0.520 5.000 4.480 -0.000 0.000 0.295 175 M C -1.208 175.041 176.300 -0.085 0.000 1.248 175 M CA -1.190 54.087 55.300 -0.038 0.000 0.843 175 M CB 2.787 35.364 32.600 -0.039 0.000 1.749 175 M HN 0.214 nan 8.290 nan 0.000 0.464 176 V N 1.937 121.776 119.914 -0.125 0.000 2.567 176 V HA 0.377 4.497 4.120 -0.000 0.000 0.298 176 V C -0.928 175.042 176.094 -0.207 0.000 1.047 176 V CA -0.756 61.381 62.300 -0.272 0.000 0.880 176 V CB 2.197 33.720 31.823 -0.501 0.000 1.009 176 V HN 0.627 nan 8.190 nan 0.000 0.429 177 V N 6.323 126.132 119.914 -0.175 0.000 2.407 177 V HA 0.523 4.643 4.120 -0.000 0.000 0.278 177 V C -0.516 175.505 176.094 -0.122 0.000 1.037 177 V CA -0.584 61.674 62.300 -0.070 0.000 0.900 177 V CB 1.458 33.267 31.823 -0.022 0.000 0.983 177 V HN 0.538 nan 8.190 nan 0.000 0.459 178 L N 5.852 127.031 121.223 -0.072 0.000 2.345 178 L HA 0.738 5.078 4.340 -0.000 0.000 0.274 178 L C 0.290 177.027 176.870 -0.221 0.000 0.999 178 L CA 0.340 55.122 54.840 -0.096 0.000 0.849 178 L CB 1.601 43.658 42.059 -0.003 0.000 1.220 178 L HN 1.008 nan 8.230 nan 0.000 0.422 179 T N -1.186 113.137 114.554 -0.385 0.000 2.778 179 T HA 0.681 5.031 4.350 -0.000 0.000 0.293 179 T C 1.002 175.230 174.700 -0.786 0.000 1.144 179 T CA -0.102 61.461 62.100 -0.895 0.000 1.010 179 T CB 1.281 69.848 68.868 -0.502 0.000 1.325 179 T HN 0.271 nan 8.240 nan 0.000 0.515 180 A N 0.416 122.739 122.820 -0.828 0.000 1.978 180 A HA 0.415 4.735 4.320 -0.000 0.000 0.220 180 A C 1.684 179.212 177.584 -0.094 0.000 1.170 180 A CA 1.430 53.366 52.037 -0.169 0.000 0.636 180 A CB -1.550 17.446 19.000 -0.006 0.000 0.810 180 A HN 1.418 nan 8.150 nan 0.000 0.448 184 V N 1.331 121.228 119.914 -0.029 0.000 2.488 184 V HA 0.595 4.715 4.120 -0.000 0.000 0.293 184 V C -0.736 175.306 176.094 -0.086 0.000 1.027 184 V CA -0.459 61.795 62.300 -0.076 0.000 0.862 184 V CB 1.425 33.247 31.823 -0.002 0.000 1.008 184 V HN 0.755 nan 8.190 nan 0.000 0.428 185 E N 4.567 124.693 120.200 -0.123 0.000 2.195 185 E HA 0.561 4.911 4.350 -0.000 0.000 0.271 185 E C -0.798 175.726 176.600 -0.127 0.000 0.923 185 E CA -0.967 55.377 56.400 -0.093 0.000 0.790 185 E CB 1.376 31.036 29.700 -0.067 0.000 1.155 185 E HN 0.420 nan 8.360 nan 0.000 0.402 186 R N 4.142 124.592 120.500 -0.084 0.000 2.295 186 R HA 0.616 4.956 4.340 -0.000 0.000 0.324 186 R C -0.626 175.643 176.300 -0.050 0.000 0.968 186 R CA -0.414 55.641 56.100 -0.075 0.000 0.837 186 R CB 0.308 30.590 30.300 -0.029 0.000 1.133 186 R HN 0.656 nan 8.270 nan 0.000 0.450 187 L N 0.000 121.195 121.223 -0.047 0.000 2.949 187 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 187 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 187 L CB 0.000 42.087 42.059 0.046 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502