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 1ocx_1_B DATA FIRST_RESID 2 DATA SEQUENCE STEKEKMIAG ELYRSADETL SRDRLRARQL IHRYNHSLAE EHTLRQQILA DATA SEQUENCE DLFGQVTEAY IEPTFRCDYG YNIFLGNNFF ANFDCVMLDV CPIRIGDNCM DATA SEQUENCE LAPGVHIYTA THPIDPVARN SGAELGKPVT IGNNVWIGGR AVINPGVTIG DATA SEQUENCE DNVVVASGAV VTKDVPDNVV VGGNPARIIK KL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.009 0.000 1.055 2 S CA 0.000 58.202 58.200 0.004 0.000 1.107 2 S CB 0.000 63.203 63.200 0.004 0.000 0.593 3 T N 3.025 117.581 114.554 0.003 0.000 2.939 3 T HA 0.005 4.355 4.350 0.000 0.000 0.319 3 T C 1.436 176.148 174.700 0.020 0.000 1.082 3 T CA 0.220 62.325 62.100 0.008 0.000 1.133 3 T CB 0.255 69.118 68.868 -0.008 0.000 1.019 3 T HN 0.525 nan 8.240 nan 0.000 0.548 4 E N 2.332 122.558 120.200 0.043 0.000 2.110 4 E HA -0.134 4.216 4.350 0.000 0.000 0.193 4 E C 2.088 178.716 176.600 0.045 0.000 0.988 4 E CA 1.153 57.605 56.400 0.086 0.000 0.804 4 E CB -0.118 29.659 29.700 0.128 0.000 0.745 4 E HN 0.621 nan 8.360 nan 0.000 0.458 5 K N 1.069 121.468 120.400 -0.001 0.000 2.032 5 K HA -0.184 4.136 4.320 0.000 0.000 0.209 5 K C 1.980 178.515 176.600 -0.107 0.000 1.048 5 K CA 1.564 57.804 56.287 -0.079 0.000 0.927 5 K CB 0.048 32.503 32.500 -0.075 0.000 0.712 5 K HN 0.045 nan 8.250 nan 0.000 0.441 6 E N 0.200 120.360 120.200 -0.067 0.000 2.077 6 E HA -0.173 4.177 4.350 0.000 0.000 0.193 6 E C 1.957 178.521 176.600 -0.060 0.000 0.989 6 E CA 1.332 57.694 56.400 -0.062 0.000 0.800 6 E CB 0.118 29.794 29.700 -0.040 0.000 0.746 6 E HN 0.256 nan 8.360 nan 0.000 0.452 7 K N 0.444 120.824 120.400 -0.034 0.000 2.057 7 K HA -0.142 4.178 4.320 0.000 0.000 0.207 7 K C 2.221 178.772 176.600 -0.082 0.000 1.049 7 K CA 1.333 57.612 56.287 -0.013 0.000 0.931 7 K CB -0.156 32.379 32.500 0.059 0.000 0.714 7 K HN 0.150 nan 8.250 nan 0.000 0.440 8 M N 0.955 120.425 119.600 -0.218 0.000 2.065 8 M HA -0.205 4.275 4.480 0.000 0.000 0.259 8 M C 1.977 178.065 176.300 -0.354 0.000 1.069 8 M CA 1.797 56.733 55.300 -0.607 0.000 1.110 8 M CB -0.127 31.811 32.600 -1.102 0.000 1.328 8 M HN 0.098 nan 8.290 nan 0.000 0.405 9 I N 0.543 120.972 120.570 -0.235 0.000 2.361 9 I HA -0.211 3.959 4.170 0.000 0.000 0.251 9 I C 2.312 178.379 176.117 -0.083 0.000 1.133 9 I CA 1.173 62.396 61.300 -0.128 0.000 1.413 9 I CB -0.490 37.467 38.000 -0.072 0.000 1.073 9 I HN 0.410 nan 8.210 nan 0.000 0.424 10 A N 0.271 123.045 122.820 -0.076 0.000 2.238 10 A HA 0.314 4.634 4.320 0.000 0.000 0.208 10 A C 1.726 179.289 177.584 -0.036 0.000 1.177 10 A CA 0.710 52.720 52.037 -0.046 0.000 0.804 10 A CB -0.614 18.365 19.000 -0.035 0.000 0.823 10 A HN 0.567 nan 8.150 nan 0.000 0.482 11 G N -0.442 108.329 108.800 -0.049 0.000 2.171 11 G HA2 -0.197 3.763 3.960 0.000 0.000 0.238 11 G HA3 -0.197 3.763 3.960 0.000 0.000 0.238 11 G C -0.255 174.653 174.900 0.013 0.000 1.039 11 G CA 0.353 45.441 45.100 -0.019 0.000 0.759 11 G HN 0.631 nan 8.290 nan 0.000 0.501 12 E N -0.944 119.270 120.200 0.023 0.000 2.264 12 E HA 0.628 4.978 4.350 0.000 0.000 0.260 12 E C 0.646 177.328 176.600 0.137 0.000 0.961 12 E CA -1.203 55.233 56.400 0.060 0.000 0.834 12 E CB 1.317 31.042 29.700 0.041 0.000 1.230 12 E HN 0.189 nan 8.360 nan 0.000 0.412 13 L N 2.632 123.929 121.223 0.123 0.000 2.559 13 L HA 0.018 4.358 4.340 0.000 0.000 0.274 13 L C -0.500 176.493 176.870 0.204 0.000 1.205 13 L CA 0.365 55.291 54.840 0.143 0.000 0.907 13 L CB -0.621 41.480 42.059 0.070 0.000 1.153 13 L HN 0.519 nan 8.230 nan 0.000 0.490 14 Y N 1.924 122.232 120.300 0.014 0.000 2.669 14 Y HA 0.741 5.291 4.550 -0.000 0.000 0.335 14 Y C -0.811 175.104 175.900 0.026 0.000 1.116 14 Y CA -2.037 56.072 58.100 0.014 0.000 1.081 14 Y CB 1.191 39.655 38.460 0.006 0.000 1.297 14 Y HN 0.367 nan 8.280 nan 0.000 0.484 15 R N 0.916 121.409 120.500 -0.013 0.000 2.337 15 R HA 0.406 4.746 4.340 0.000 0.000 0.319 15 R C 0.369 176.657 176.300 -0.019 0.000 0.954 15 R CA 0.215 56.248 56.100 -0.111 0.000 0.840 15 R CB 1.117 31.410 30.300 -0.013 0.000 1.164 15 R HN 0.920 nan 8.270 nan 0.000 0.472 16 S N 2.685 118.298 115.700 -0.145 0.000 2.428 16 S HA -0.087 4.383 4.470 0.000 0.000 0.230 16 S C 1.649 176.309 174.600 0.100 0.000 1.014 16 S CA 0.694 58.945 58.200 0.084 0.000 0.957 16 S CB 0.001 63.231 63.200 0.050 0.000 0.784 16 S HN 0.597 nan 8.310 nan 0.000 0.499 17 A N 1.439 124.282 122.820 0.037 0.000 2.248 17 A HA 0.125 4.445 4.320 0.000 0.000 0.210 17 A C 0.778 178.398 177.584 0.059 0.000 1.174 17 A CA 0.544 52.606 52.037 0.042 0.000 0.750 17 A CB -1.103 17.907 19.000 0.016 0.000 0.780 17 A HN 0.677 nan 8.150 nan 0.000 0.478 18 D N -0.164 120.284 120.400 0.081 0.000 2.548 18 D HA -0.065 4.575 4.640 0.000 0.000 0.231 18 D C 1.269 177.621 176.300 0.086 0.000 1.142 18 D CA 0.810 54.861 54.000 0.084 0.000 0.866 18 D CB 0.462 41.328 40.800 0.111 0.000 1.190 18 D HN 0.472 nan 8.370 nan 0.000 0.469 19 E N 1.775 122.015 120.200 0.066 0.000 2.038 19 E HA -0.255 4.095 4.350 0.000 0.000 0.195 19 E C 1.357 178.002 176.600 0.075 0.000 1.000 19 E CA 1.736 58.172 56.400 0.060 0.000 0.803 19 E CB -0.099 29.627 29.700 0.042 0.000 0.750 19 E HN 0.633 nan 8.360 nan 0.000 0.448 20 T N 1.697 116.298 114.554 0.077 0.000 2.652 20 T HA -0.145 4.205 4.350 0.000 0.000 0.267 20 T C 1.963 176.748 174.700 0.142 0.000 1.039 20 T CA 1.553 63.705 62.100 0.087 0.000 1.153 20 T CB -0.331 68.574 68.868 0.062 0.000 0.863 20 T HN 0.159 nan 8.240 nan 0.000 0.428 21 L N 0.950 122.276 121.223 0.172 0.000 2.042 21 L HA -0.155 4.185 4.340 0.000 0.000 0.210 21 L C 2.879 179.913 176.870 0.274 0.000 1.076 21 L CA 1.132 56.145 54.840 0.288 0.000 0.749 21 L CB -0.686 41.554 42.059 0.302 0.000 0.893 21 L HN 0.262 nan 8.230 nan 0.000 0.432 22 S N -0.567 115.234 115.700 0.168 0.000 2.356 22 S HA -0.141 4.329 4.470 0.000 0.000 0.223 22 S C 2.040 176.694 174.600 0.091 0.000 1.032 22 S CA 0.973 59.238 58.200 0.109 0.000 1.005 22 S CB -0.233 63.011 63.200 0.073 0.000 0.867 22 S HN 0.341 nan 8.310 nan 0.000 0.449 23 R N 1.562 122.120 120.500 0.097 0.000 2.081 23 R HA -0.037 4.303 4.340 0.000 0.000 0.235 23 R C 1.664 178.029 176.300 0.108 0.000 1.131 23 R CA 1.244 57.393 56.100 0.082 0.000 0.960 23 R CB -1.147 29.198 30.300 0.075 0.000 0.856 23 R HN 0.415 nan 8.270 nan 0.000 0.436 24 D N 0.381 120.892 120.400 0.186 0.000 2.117 24 D HA -0.117 4.523 4.640 0.000 0.000 0.197 24 D C 2.044 178.416 176.300 0.120 0.000 0.987 24 D CA 1.024 55.184 54.000 0.266 0.000 0.829 24 D CB -0.171 40.950 40.800 0.536 0.000 0.961 24 D HN 0.211 nan 8.370 nan 0.000 0.460 25 R N -0.072 120.440 120.500 0.021 0.000 2.115 25 R HA -0.074 4.266 4.340 0.000 0.000 0.230 25 R C 2.257 178.495 176.300 -0.103 0.000 1.111 25 R CA 0.434 56.412 56.100 -0.203 0.000 0.976 25 R CB -0.329 29.823 30.300 -0.247 0.000 0.870 25 R HN 0.172 nan 8.270 nan 0.000 0.445 26 L N 1.180 122.385 121.223 -0.031 0.000 2.072 26 L HA -0.094 4.246 4.340 0.000 0.000 0.205 26 L C 2.469 179.330 176.870 -0.014 0.000 1.079 26 L CA 1.599 56.426 54.840 -0.023 0.000 0.752 26 L CB -0.424 41.632 42.059 -0.005 0.000 0.906 26 L HN -0.028 nan 8.230 nan 0.000 0.436 27 R N -0.240 120.265 120.500 0.009 0.000 2.091 27 R HA -0.197 4.143 4.340 0.000 0.000 0.238 27 R C 2.083 178.381 176.300 -0.003 0.000 1.136 27 R CA 1.629 57.739 56.100 0.018 0.000 0.959 27 R CB -0.452 29.880 30.300 0.052 0.000 0.856 27 R HN 0.524 nan 8.270 nan 0.000 0.437 28 A N 0.890 123.691 122.820 -0.032 0.000 1.930 28 A HA -0.145 4.175 4.320 0.000 0.000 0.217 28 A C 2.227 179.783 177.584 -0.046 0.000 1.175 28 A CA 1.250 53.248 52.037 -0.064 0.000 0.627 28 A CB -0.517 18.398 19.000 -0.141 0.000 0.815 28 A HN 0.379 nan 8.150 nan 0.000 0.443 29 R N -0.525 119.946 120.500 -0.048 0.000 2.081 29 R HA -0.167 4.173 4.340 0.000 0.000 0.235 29 R C 2.406 178.729 176.300 0.038 0.000 1.131 29 R CA 1.812 57.903 56.100 -0.015 0.000 0.960 29 R CB -0.268 30.012 30.300 -0.034 0.000 0.856 29 R HN 0.705 nan 8.270 nan 0.000 0.436 30 Q N 0.093 119.904 119.800 0.018 0.000 2.050 30 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 30 Q C 2.237 178.287 176.000 0.083 0.000 0.980 30 Q CA 1.607 57.431 55.803 0.036 0.000 0.840 30 Q CB -0.079 28.664 28.738 0.008 0.000 0.898 30 Q HN 0.364 nan 8.270 nan 0.000 0.424 31 L N 0.022 121.275 121.223 0.050 0.000 2.056 31 L HA -0.182 4.158 4.340 0.000 0.000 0.207 31 L C 2.244 179.170 176.870 0.094 0.000 1.078 31 L CA 0.476 55.345 54.840 0.049 0.000 0.749 31 L CB -0.360 41.691 42.059 -0.014 0.000 0.901 31 L HN 0.292 nan 8.230 nan 0.000 0.433 32 I N -0.269 120.352 120.570 0.085 0.000 2.163 32 I HA -0.334 3.836 4.170 0.000 0.000 0.243 32 I C 2.514 178.743 176.117 0.186 0.000 1.085 32 I CA 1.765 63.139 61.300 0.124 0.000 1.347 32 I CB -1.212 36.831 38.000 0.071 0.000 1.044 32 I HN 0.356 nan 8.210 nan 0.000 0.408 33 H N 0.843 119.976 119.070 0.105 0.000 2.352 33 H HA -0.188 4.368 4.556 0.000 0.000 0.299 33 H C 2.509 177.969 175.328 0.221 0.000 1.097 33 H CA 2.141 58.293 56.048 0.174 0.000 1.311 33 H CB 0.005 29.846 29.762 0.131 0.000 1.377 33 H HN 0.121 nan 8.280 nan 0.000 0.504 34 R N -1.150 119.507 120.500 0.262 0.000 2.092 34 R HA -0.170 4.170 4.340 0.000 0.000 0.231 34 R C 1.969 178.319 176.300 0.084 0.000 1.119 34 R CA 1.484 57.683 56.100 0.165 0.000 0.970 34 R CB -0.439 29.934 30.300 0.122 0.000 0.864 34 R HN 0.431 nan 8.270 nan 0.000 0.440 35 Y N 1.284 121.581 120.300 -0.005 0.000 2.145 35 Y HA -0.197 4.353 4.550 0.000 0.000 0.286 35 Y C 1.737 177.587 175.900 -0.083 0.000 1.145 35 Y CA 1.959 60.028 58.100 -0.051 0.000 1.148 35 Y CB -0.105 38.323 38.460 -0.053 0.000 0.981 35 Y HN 0.150 nan 8.280 nan 0.000 0.507 36 N N -0.802 117.909 118.700 0.019 0.000 2.381 36 N HA -0.127 4.613 4.740 0.000 0.000 0.182 36 N C 0.864 176.131 175.510 -0.405 0.000 1.025 36 N CA 1.475 54.418 53.050 -0.178 0.000 0.888 36 N CB -0.390 37.972 38.487 -0.209 0.000 0.965 36 N HN 0.558 nan 8.380 nan 0.000 0.438 37 H N -1.080 117.862 119.070 -0.212 0.000 2.586 37 H HA 0.201 4.757 4.556 0.000 0.000 0.273 37 H C 0.442 175.669 175.328 -0.168 0.000 0.997 37 H CA -0.244 55.684 56.048 -0.200 0.000 1.177 37 H CB 0.329 29.946 29.762 -0.242 0.000 1.471 37 H HN 0.069 nan 8.280 nan 0.000 0.538 38 S N 0.775 116.393 115.700 -0.137 0.000 2.585 38 S HA 0.212 4.682 4.470 0.000 0.000 0.273 38 S C 0.181 174.661 174.600 -0.201 0.000 1.339 38 S CA -0.817 57.277 58.200 -0.177 0.000 1.028 38 S CB 0.895 63.929 63.200 -0.278 0.000 0.906 38 S HN 0.216 nan 8.310 nan 0.000 0.528 39 L N 2.082 123.203 121.223 -0.170 0.000 2.418 39 L HA 0.410 4.750 4.340 0.000 0.000 0.265 39 L C 1.726 178.462 176.870 -0.224 0.000 1.143 39 L CA -0.487 54.254 54.840 -0.164 0.000 0.809 39 L CB 0.461 42.448 42.059 -0.120 0.000 1.124 39 L HN 0.969 nan 8.230 nan 0.000 0.456 40 A N 1.416 124.122 122.820 -0.190 0.000 1.972 40 A HA -0.160 4.160 4.320 0.000 0.000 0.219 40 A C 1.940 179.326 177.584 -0.330 0.000 1.169 40 A CA 1.503 53.422 52.037 -0.197 0.000 0.635 40 A CB -0.582 18.371 19.000 -0.077 0.000 0.810 40 A HN 0.931 nan 8.150 nan 0.000 0.446 41 E N 0.497 120.528 120.200 -0.282 0.000 2.409 41 E HA -0.132 4.218 4.350 0.000 0.000 0.198 41 E C 0.175 176.412 176.600 -0.605 0.000 1.024 41 E CA 0.690 56.873 56.400 -0.363 0.000 0.861 41 E CB -0.314 29.319 29.700 -0.112 0.000 0.788 41 E HN 0.675 nan 8.360 nan 0.000 0.521 42 E N 1.559 121.479 120.200 -0.466 0.000 2.346 42 E HA 0.009 4.359 4.350 0.000 0.000 0.317 42 E C 0.356 176.777 176.600 -0.298 0.000 1.404 42 E CA -0.253 55.958 56.400 -0.315 0.000 1.534 42 E CB 0.037 29.611 29.700 -0.209 0.000 1.309 42 E HN 0.419 nan 8.360 nan 0.000 0.499 43 H N -0.042 119.016 119.070 -0.021 0.000 2.353 43 H HA -0.087 4.469 4.556 0.000 0.000 0.300 43 H C 1.830 177.161 175.328 0.005 0.000 1.090 43 H CA 1.377 57.424 56.048 -0.001 0.000 1.327 43 H CB -0.117 29.658 29.762 0.023 0.000 1.383 43 H HN 0.215 nan 8.280 nan 0.000 0.508 44 T N 1.980 116.602 114.554 0.114 0.000 2.746 44 T HA -0.112 4.238 4.350 0.000 0.000 0.267 44 T C 2.259 176.980 174.700 0.035 0.000 1.039 44 T CA 1.016 63.158 62.100 0.070 0.000 1.142 44 T CB -0.417 68.484 68.868 0.054 0.000 0.866 44 T HN 0.068 nan 8.240 nan 0.000 0.444 45 L N 1.134 122.356 121.223 -0.001 0.000 1.994 45 L HA 0.012 4.352 4.340 0.000 0.000 0.208 45 L C 2.536 179.404 176.870 -0.003 0.000 1.071 45 L CA 1.727 56.557 54.840 -0.016 0.000 0.745 45 L CB -0.460 41.568 42.059 -0.052 0.000 0.892 45 L HN 0.037 nan 8.230 nan 0.000 0.431 46 R N -0.800 119.679 120.500 -0.036 0.000 2.096 46 R HA -0.257 4.083 4.340 0.000 0.000 0.240 46 R C 2.372 178.762 176.300 0.151 0.000 1.139 46 R CA 2.080 58.203 56.100 0.039 0.000 0.952 46 R CB -0.545 29.712 30.300 -0.073 0.000 0.854 46 R HN 0.609 nan 8.270 nan 0.000 0.436 47 Q N 0.713 120.572 119.800 0.098 0.000 2.124 47 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 47 Q C 1.953 177.978 176.000 0.042 0.000 0.977 47 Q CA 1.556 57.409 55.803 0.082 0.000 0.850 47 Q CB 0.103 28.893 28.738 0.087 0.000 0.901 47 Q HN 0.451 nan 8.270 nan 0.000 0.429 48 Q N 0.022 119.842 119.800 0.035 0.000 2.079 48 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 48 Q C 2.140 178.135 176.000 -0.008 0.000 0.974 48 Q CA 1.382 57.194 55.803 0.014 0.000 0.840 48 Q CB 0.020 28.767 28.738 0.015 0.000 0.898 48 Q HN 0.481 nan 8.270 nan 0.000 0.430 49 I N 0.547 121.121 120.570 0.007 0.000 2.252 49 I HA -0.281 3.889 4.170 0.000 0.000 0.245 49 I C 2.091 178.112 176.117 -0.160 0.000 1.102 49 I CA 0.986 62.273 61.300 -0.021 0.000 1.385 49 I CB -0.170 37.879 38.000 0.082 0.000 1.064 49 I HN 0.209 nan 8.210 nan 0.000 0.414 50 L N 0.451 121.553 121.223 -0.203 0.000 2.083 50 L HA -0.190 4.150 4.340 0.000 0.000 0.209 50 L C 2.858 179.540 176.870 -0.313 0.000 1.083 50 L CA 1.283 55.838 54.840 -0.474 0.000 0.752 50 L CB -0.860 40.990 42.059 -0.348 0.000 0.899 50 L HN 0.237 nan 8.230 nan 0.000 0.433 51 A N -0.053 122.700 122.820 -0.112 0.000 1.933 51 A HA -0.271 4.049 4.320 0.000 0.000 0.218 51 A C 1.882 179.433 177.584 -0.055 0.000 1.175 51 A CA 2.237 54.250 52.037 -0.040 0.000 0.628 51 A CB -0.603 18.395 19.000 -0.003 0.000 0.814 51 A HN 0.384 nan 8.150 nan 0.000 0.444 52 D N -1.259 119.092 120.400 -0.083 0.000 2.149 52 D HA -0.056 4.584 4.640 0.000 0.000 0.201 52 D C 1.770 178.018 176.300 -0.086 0.000 0.972 52 D CA 0.844 54.806 54.000 -0.063 0.000 0.835 52 D CB 0.013 40.780 40.800 -0.055 0.000 0.966 52 D HN 0.320 nan 8.370 nan 0.000 0.476 53 L N -0.496 120.597 121.223 -0.217 0.000 2.068 53 L HA 0.152 4.492 4.340 0.000 0.000 0.204 53 L C -0.020 176.768 176.870 -0.136 0.000 1.076 53 L CA 1.079 55.758 54.840 -0.268 0.000 0.753 53 L CB -0.195 41.522 42.059 -0.569 0.000 0.910 53 L HN -0.161 nan 8.230 nan 0.000 0.439 54 F N -0.803 119.072 119.950 -0.124 0.000 2.370 54 F HA 0.443 4.970 4.527 0.000 0.000 0.319 54 F C 1.697 177.355 175.800 -0.236 0.000 1.129 54 F CA -0.865 57.014 58.000 -0.203 0.000 1.109 54 F CB 0.217 39.077 39.000 -0.234 0.000 1.262 54 F HN -0.081 nan 8.300 nan 0.000 0.534 55 G N -0.266 108.370 108.800 -0.272 0.000 2.421 55 G HA2 0.016 3.976 3.960 0.000 0.000 0.217 55 G HA3 0.016 3.976 3.960 0.000 0.000 0.217 55 G C -0.023 174.744 174.900 -0.221 0.000 1.143 55 G CA 0.718 45.526 45.100 -0.488 0.000 0.784 55 G HN 0.471 nan 8.290 nan 0.000 0.541 56 Q N -1.018 118.673 119.800 -0.183 0.000 2.295 56 Q HA 0.582 4.922 4.340 0.000 0.000 0.268 56 Q C -1.851 174.150 176.000 0.002 0.000 1.010 56 Q CA -0.598 55.222 55.803 0.029 0.000 0.856 56 Q CB 2.310 31.170 28.738 0.203 0.000 1.349 56 Q HN 0.295 nan 8.270 nan 0.000 0.412 57 V N 3.310 123.257 119.914 0.055 0.000 3.023 57 V HA 0.766 4.886 4.120 0.000 0.000 0.294 57 V C -0.761 175.379 176.094 0.077 0.000 1.324 57 V CA 0.484 62.822 62.300 0.064 0.000 0.979 57 V CB 2.096 34.026 31.823 0.177 0.000 1.093 57 V HN 1.107 nan 8.190 nan 0.000 0.434 58 T N 3.084 117.687 114.554 0.081 0.000 2.995 58 T HA 0.494 4.844 4.350 0.000 0.000 0.170 58 T C -0.036 174.726 174.700 0.102 0.000 0.844 58 T CA -0.043 62.107 62.100 0.083 0.000 1.137 58 T CB 0.001 68.914 68.868 0.074 0.000 2.193 58 T HN 0.595 nan 8.240 nan 0.000 0.384 59 E N 1.613 121.883 120.200 0.116 0.000 2.200 59 E HA 0.705 5.055 4.350 0.000 0.000 0.283 59 E C -0.872 175.848 176.600 0.200 0.000 1.015 59 E CA -0.282 56.202 56.400 0.140 0.000 0.819 59 E CB 1.365 31.139 29.700 0.123 0.000 1.081 59 E HN 0.817 nan 8.360 nan 0.000 0.397 60 A N 3.325 126.279 122.820 0.223 0.000 2.456 60 A HA 0.419 4.739 4.320 0.000 0.000 0.288 60 A C -1.955 175.798 177.584 0.281 0.000 1.042 60 A CA -0.736 51.483 52.037 0.303 0.000 0.738 60 A CB 0.572 19.732 19.000 0.266 0.000 1.266 60 A HN 0.583 nan 8.150 nan 0.000 0.407 61 Y N 3.658 124.041 120.300 0.138 0.000 2.356 61 Y HA 0.739 5.289 4.550 0.000 0.000 0.334 61 Y C -0.995 174.833 175.900 -0.119 0.000 0.958 61 Y CA -0.965 57.151 58.100 0.026 0.000 1.196 61 Y CB 0.814 39.293 38.460 0.031 0.000 1.137 61 Y HN 0.529 nan 8.280 nan 0.000 0.485 62 I N 6.897 127.269 120.570 -0.329 0.000 2.439 62 I HA 0.236 4.406 4.170 0.000 0.000 0.283 62 I C -0.805 175.153 176.117 -0.264 0.000 1.023 62 I CA -0.759 60.380 61.300 -0.269 0.000 1.100 62 I CB 1.663 39.503 38.000 -0.266 0.000 1.238 62 I HN 0.578 nan 8.210 nan 0.000 0.445 63 E N 7.340 127.369 120.200 -0.285 0.000 2.316 63 E HA 0.227 4.577 4.350 0.000 0.000 0.275 63 E C -2.348 174.317 176.600 0.108 0.000 1.029 63 E CA -1.715 54.616 56.400 -0.114 0.000 0.871 63 E CB 0.283 30.008 29.700 0.041 0.000 1.022 63 E HN 0.238 nan 8.360 nan 0.000 0.418 64 P HA -0.022 nan 4.420 nan 0.000 0.269 64 P C -0.558 176.831 177.300 0.148 0.000 1.215 64 P CA 0.002 63.191 63.100 0.149 0.000 0.780 64 P CB 0.508 32.205 31.700 -0.005 0.000 0.898 65 T N 2.627 117.277 114.554 0.160 0.000 2.856 65 T HA 0.378 4.728 4.350 0.000 0.000 0.292 65 T C -0.446 174.392 174.700 0.231 0.000 0.980 65 T CA 0.287 62.470 62.100 0.138 0.000 1.091 65 T CB -0.241 68.669 68.868 0.071 0.000 0.936 65 T HN 0.165 nan 8.240 nan 0.000 0.503 66 F N 2.798 122.788 119.950 0.065 0.000 2.538 66 F HA 0.738 5.265 4.527 -0.000 0.000 0.325 66 F C -0.074 175.724 175.800 -0.002 0.000 1.066 66 F CA -1.364 56.654 58.000 0.029 0.000 0.946 66 F CB 1.414 40.404 39.000 -0.018 0.000 1.199 66 F HN 0.366 nan 8.300 nan 0.000 0.473 67 R N 3.803 123.713 120.500 -0.984 0.000 2.584 67 R HA 0.704 5.045 4.340 0.000 0.000 0.276 67 R C -1.723 174.064 176.300 -0.854 0.000 1.046 67 R CA -0.477 55.233 56.100 -0.650 0.000 0.906 67 R CB 1.379 31.464 30.300 -0.358 0.000 1.215 67 R HN 1.005 nan 8.270 nan 0.000 0.449 68 C N -0.037 119.001 119.300 -0.437 0.000 3.323 68 C HA 0.592 5.052 4.460 0.000 0.000 0.324 68 C C 0.347 175.214 174.990 -0.206 0.000 1.428 68 C CA -0.747 58.111 59.018 -0.267 0.000 1.368 68 C CB 1.686 29.383 27.740 -0.073 0.000 1.731 68 C HN 0.805 nan 8.230 nan 0.000 0.455 69 D N -0.907 119.376 120.400 -0.195 0.000 2.338 69 D HA 0.125 4.765 4.640 0.000 0.000 0.224 69 D C 1.062 176.983 176.300 -0.632 0.000 0.967 69 D CA 1.609 55.385 54.000 -0.374 0.000 0.896 69 D CB 0.096 40.699 40.800 -0.327 0.000 1.028 69 D HN 0.762 nan 8.370 nan 0.000 0.493 70 Y N -0.789 119.359 120.300 -0.253 0.000 2.638 70 Y HA 0.287 4.837 4.550 -0.000 0.000 0.275 70 Y C 1.972 177.545 175.900 -0.545 0.000 1.122 70 Y CA 0.547 58.337 58.100 -0.516 0.000 1.266 70 Y CB 0.731 38.683 38.460 -0.847 0.000 1.317 70 Y HN 0.077 nan 8.280 nan 0.000 0.501 71 G N 0.481 109.173 108.800 -0.179 0.000 2.900 71 G HA2 -0.450 3.510 3.960 0.000 0.000 0.223 71 G HA3 -0.450 3.510 3.960 0.000 0.000 0.223 71 G C 1.055 175.939 174.900 -0.027 0.000 1.293 71 G CA 0.708 45.796 45.100 -0.020 0.000 0.792 71 G HN 0.449 nan 8.290 nan 0.000 0.527 72 Y N 1.261 121.588 120.300 0.044 0.000 2.571 72 Y HA 0.355 4.905 4.550 0.000 0.000 0.294 72 Y C 1.881 177.648 175.900 -0.222 0.000 1.141 72 Y CA 0.703 58.750 58.100 -0.089 0.000 1.308 72 Y CB -0.532 37.911 38.460 -0.028 0.000 1.002 72 Y HN 0.273 nan 8.280 nan 0.000 0.551 73 N N 0.758 119.459 118.700 0.002 0.000 2.336 73 N HA 0.162 4.902 4.740 0.000 0.000 0.189 73 N C -0.386 175.111 175.510 -0.023 0.000 1.113 73 N CA 0.203 53.320 53.050 0.112 0.000 0.858 73 N CB 0.327 38.899 38.487 0.141 0.000 0.970 73 N HN 0.367 nan 8.380 nan 0.000 0.471 74 I N 0.898 121.302 120.570 -0.276 0.000 2.331 74 I HA 0.242 4.412 4.170 0.000 0.000 0.292 74 I C -0.832 174.921 176.117 -0.606 0.000 0.998 74 I CA -0.446 60.663 61.300 -0.318 0.000 1.267 74 I CB 0.560 38.325 38.000 -0.392 0.000 1.386 74 I HN -0.225 nan 8.210 nan 0.000 0.476 75 F N 6.940 126.763 119.950 -0.211 0.000 2.496 75 F HA 0.518 5.045 4.527 0.000 0.000 0.341 75 F C -0.415 175.244 175.800 -0.235 0.000 1.134 75 F CA -0.497 57.402 58.000 -0.168 0.000 0.968 75 F CB 1.151 40.105 39.000 -0.077 0.000 1.205 75 F HN 0.125 nan 8.300 nan 0.000 0.436 76 L N 3.141 124.263 121.223 -0.168 0.000 2.341 76 L HA 0.711 5.051 4.340 0.000 0.000 0.278 76 L C 0.729 177.570 176.870 -0.048 0.000 1.005 76 L CA -0.819 53.873 54.840 -0.247 0.000 0.818 76 L CB 1.671 43.374 42.059 -0.594 0.000 1.259 76 L HN 0.736 nan 8.230 nan 0.000 0.418 77 G N 2.089 110.908 108.800 0.033 0.000 2.588 77 G HA2 0.145 4.105 3.960 0.000 0.000 0.278 77 G HA3 0.145 4.105 3.960 0.000 0.000 0.278 77 G C -0.176 174.788 174.900 0.108 0.000 1.307 77 G CA -0.618 44.527 45.100 0.075 0.000 1.016 77 G HN 0.743 nan 8.290 nan 0.000 0.503 78 N N 0.651 119.410 118.700 0.098 0.000 2.441 78 N HA 0.034 4.774 4.740 0.000 0.000 0.251 78 N C -0.047 175.546 175.510 0.138 0.000 1.242 78 N CA 0.073 53.185 53.050 0.104 0.000 0.898 78 N CB 0.186 38.717 38.487 0.074 0.000 1.100 78 N HN 0.508 nan 8.380 nan 0.000 0.443 79 N N 0.748 119.536 118.700 0.147 0.000 2.727 79 N HA -0.234 4.506 4.740 0.000 0.000 0.251 79 N C -1.236 174.397 175.510 0.205 0.000 1.040 79 N CA 0.624 53.763 53.050 0.149 0.000 0.712 79 N CB -1.043 37.495 38.487 0.084 0.000 0.912 79 N HN 0.388 nan 8.380 nan 0.000 0.545 80 F N 0.982 120.997 119.950 0.107 0.000 2.412 80 F HA 0.559 5.086 4.527 0.000 0.000 0.348 80 F C -0.092 175.840 175.800 0.220 0.000 1.102 80 F CA -0.602 57.472 58.000 0.122 0.000 1.196 80 F CB 0.574 39.603 39.000 0.048 0.000 1.144 80 F HN 0.100 nan 8.300 nan 0.000 0.541 81 F N 5.146 124.598 119.950 -0.829 0.000 2.561 81 F HA 0.740 5.267 4.527 0.000 0.000 0.313 81 F C -1.548 173.850 175.800 -0.671 0.000 1.126 81 F CA -0.792 56.940 58.000 -0.446 0.000 0.918 81 F CB 1.415 40.294 39.000 -0.202 0.000 1.199 81 F HN 0.643 nan 8.300 nan 0.000 0.444 82 A N 5.215 127.649 122.820 -0.643 0.000 2.402 82 A HA 0.521 4.841 4.320 0.000 0.000 0.291 82 A C -1.124 176.258 177.584 -0.336 0.000 1.051 82 A CA -0.832 51.024 52.037 -0.301 0.000 0.716 82 A CB 0.823 19.821 19.000 -0.004 0.000 1.223 82 A HN 0.891 nan 8.150 nan 0.000 0.425 83 N N 0.322 118.946 118.700 -0.127 0.000 2.263 83 N HA 0.490 5.230 4.740 0.000 0.000 0.239 83 N C 0.288 175.791 175.510 -0.012 0.000 1.317 83 N CA 0.213 53.246 53.050 -0.028 0.000 0.909 83 N CB 0.180 38.661 38.487 -0.010 0.000 1.171 83 N HN 0.677 nan 8.380 nan 0.000 0.492 84 F N -0.446 119.553 119.950 0.080 0.000 2.589 84 F HA 0.128 4.656 4.527 0.000 0.000 0.352 84 F C 0.568 176.438 175.800 0.116 0.000 1.168 84 F CA -0.755 57.298 58.000 0.087 0.000 1.353 84 F CB 0.118 39.158 39.000 0.067 0.000 1.116 84 F HN 0.469 nan 8.300 nan 0.000 0.608 85 D N -0.712 119.862 120.400 0.289 0.000 2.981 85 D HA -0.243 4.397 4.640 0.000 0.000 0.223 85 D C -0.179 176.200 176.300 0.132 0.000 1.151 85 D CA 0.743 54.867 54.000 0.206 0.000 0.827 85 D CB -1.618 39.331 40.800 0.249 0.000 1.101 85 D HN 0.893 nan 8.370 nan 0.000 0.426 86 C N 0.134 119.527 119.300 0.156 0.000 2.539 86 C HA 0.631 5.091 4.460 0.000 0.000 0.392 86 C C 0.359 175.310 174.990 -0.066 0.000 1.269 86 C CA -0.271 58.836 59.018 0.147 0.000 2.250 86 C CB 0.739 28.660 27.740 0.301 0.000 2.584 86 C HN 0.124 nan 8.230 nan 0.000 0.589 87 V N 7.367 127.171 119.914 -0.184 0.000 2.577 87 V HA 0.466 4.586 4.120 0.000 0.000 0.303 87 V C -0.236 175.691 176.094 -0.277 0.000 1.042 87 V CA -0.248 61.797 62.300 -0.424 0.000 0.872 87 V CB 1.631 33.014 31.823 -0.733 0.000 0.998 87 V HN 0.938 nan 8.190 nan 0.000 0.423 88 M N 6.102 125.525 119.600 -0.294 0.000 1.999 88 M HA 0.480 4.960 4.480 0.000 0.000 0.299 88 M C -1.154 175.093 176.300 -0.087 0.000 0.900 88 M CA -0.220 55.016 55.300 -0.107 0.000 0.904 88 M CB 1.476 34.081 32.600 0.007 0.000 1.477 88 M HN 0.409 nan 8.290 nan 0.000 0.403 89 L N 4.551 125.770 121.223 -0.007 0.000 2.302 89 L HA 0.223 4.563 4.340 0.000 0.000 0.285 89 L C 0.170 177.078 176.870 0.063 0.000 1.090 89 L CA -0.365 54.487 54.840 0.020 0.000 0.866 89 L CB 0.215 42.321 42.059 0.078 0.000 1.244 89 L HN 0.593 nan 8.230 nan 0.000 0.435 90 D N 3.352 123.789 120.400 0.062 0.000 2.973 90 D HA 0.041 4.681 4.640 0.000 0.000 0.263 90 D C 1.020 177.404 176.300 0.139 0.000 1.266 90 D CA -0.440 53.611 54.000 0.086 0.000 0.975 90 D CB 1.057 41.889 40.800 0.054 0.000 1.032 90 D HN 0.151 nan 8.370 nan 0.000 0.510 91 V N -0.135 119.854 119.914 0.123 0.000 2.343 91 V HA -0.152 3.968 4.120 0.000 0.000 0.247 91 V C 1.183 177.221 176.094 -0.094 0.000 1.051 91 V CA 1.077 63.395 62.300 0.030 0.000 1.036 91 V CB -0.094 31.767 31.823 0.063 0.000 0.654 91 V HN 0.592 nan 8.190 nan 0.000 0.451 92 C N -1.454 117.836 119.300 -0.017 0.000 2.630 92 C HA 0.516 4.976 4.460 0.000 0.000 0.346 92 C C -2.498 172.528 174.990 0.060 0.000 1.245 92 C CA -1.452 57.562 59.018 -0.007 0.000 1.804 92 C CB 1.239 28.974 27.740 -0.009 0.000 2.279 92 C HN 0.217 nan 8.230 nan 0.000 0.498 93 P HA 0.171 nan 4.420 nan 0.000 0.262 93 P C -0.963 176.412 177.300 0.126 0.000 1.182 93 P CA 0.828 64.036 63.100 0.180 0.000 0.761 93 P CB 0.067 31.824 31.700 0.094 0.000 0.795 94 I N 4.783 125.451 120.570 0.165 0.000 2.359 94 I HA 0.295 4.465 4.170 0.000 0.000 0.284 94 I C 0.594 176.786 176.117 0.125 0.000 1.018 94 I CA -0.441 60.915 61.300 0.093 0.000 1.173 94 I CB 0.892 38.918 38.000 0.044 0.000 1.326 94 I HN 0.099 nan 8.210 nan 0.000 0.462 95 R N 7.268 127.814 120.500 0.078 0.000 2.295 95 R HA 0.694 5.034 4.340 0.000 0.000 0.324 95 R C -0.908 175.415 176.300 0.038 0.000 0.968 95 R CA -0.601 55.537 56.100 0.063 0.000 0.837 95 R CB 1.924 32.207 30.300 -0.028 0.000 1.133 95 R HN 0.524 nan 8.270 nan 0.000 0.450 96 I N 1.719 122.309 120.570 0.034 0.000 2.465 96 I HA 0.328 4.498 4.170 0.000 0.000 0.291 96 I C 0.917 177.076 176.117 0.069 0.000 1.014 96 I CA -0.713 60.621 61.300 0.057 0.000 1.093 96 I CB 2.150 40.189 38.000 0.065 0.000 1.267 96 I HN 0.691 nan 8.210 nan 0.000 0.431 97 G N 4.272 113.122 108.800 0.084 0.000 2.489 97 G HA2 0.154 4.114 3.960 0.000 0.000 0.271 97 G HA3 0.154 4.114 3.960 0.000 0.000 0.271 97 G C -0.367 174.599 174.900 0.110 0.000 1.427 97 G CA -0.381 44.766 45.100 0.078 0.000 1.057 97 G HN 0.556 nan 8.290 nan 0.000 0.532 98 D N 0.165 120.619 120.400 0.090 0.000 2.329 98 D HA 0.145 4.785 4.640 0.000 0.000 0.246 98 D C 0.291 176.649 176.300 0.096 0.000 1.111 98 D CA -0.148 53.910 54.000 0.097 0.000 0.941 98 D CB 0.582 41.422 40.800 0.066 0.000 1.169 98 D HN 0.354 nan 8.370 nan 0.000 0.441 99 N N -0.685 118.072 118.700 0.095 0.000 2.725 99 N HA -0.193 4.547 4.740 0.000 0.000 0.249 99 N C -0.290 175.251 175.510 0.051 0.000 1.103 99 N CA 0.312 53.394 53.050 0.054 0.000 0.707 99 N CB -1.816 36.683 38.487 0.021 0.000 1.043 99 N HN 0.433 nan 8.380 nan 0.000 0.553 100 C N 0.808 120.170 119.300 0.103 0.000 2.593 100 C HA 0.504 4.964 4.460 0.000 0.000 0.409 100 C C 0.763 175.716 174.990 -0.063 0.000 1.304 100 C CA -0.318 58.750 59.018 0.084 0.000 2.007 100 C CB -0.173 27.709 27.740 0.236 0.000 2.614 100 C HN 0.335 nan 8.230 nan 0.000 0.585 101 M N 7.013 126.619 119.600 0.011 0.000 2.142 101 M HA 0.426 4.906 4.480 0.000 0.000 0.299 101 M C -1.061 175.346 176.300 0.179 0.000 0.960 101 M CA -0.107 55.215 55.300 0.037 0.000 0.920 101 M CB 1.368 33.933 32.600 -0.058 0.000 1.541 101 M HN 0.486 nan 8.290 nan 0.000 0.429 102 L N 2.747 124.049 121.223 0.132 0.000 2.287 102 L HA 0.731 5.071 4.340 0.000 0.000 0.287 102 L C 0.491 177.487 176.870 0.210 0.000 1.022 102 L CA -0.693 54.240 54.840 0.155 0.000 0.814 102 L CB 1.528 43.651 42.059 0.106 0.000 1.217 102 L HN 0.777 nan 8.230 nan 0.000 0.420 103 A N 5.540 128.478 122.820 0.197 0.000 2.262 103 A HA 0.559 4.879 4.320 0.000 0.000 0.273 103 A C -2.354 175.218 177.584 -0.019 0.000 1.202 103 A CA -1.136 50.990 52.037 0.148 0.000 0.811 103 A CB -0.471 18.619 19.000 0.150 0.000 1.159 103 A HN 0.462 nan 8.150 nan 0.000 0.505 104 P HA 0.274 nan 4.420 nan 0.000 0.268 104 P C 0.674 177.820 177.300 -0.257 0.000 1.205 104 P CA 1.802 64.607 63.100 -0.493 0.000 0.771 104 P CB 0.469 31.623 31.700 -0.909 0.000 0.858 105 G N 1.212 109.902 108.800 -0.184 0.000 2.198 105 G HA2 -0.220 3.740 3.960 0.000 0.000 0.260 105 G HA3 -0.220 3.740 3.960 0.000 0.000 0.260 105 G C 0.125 175.060 174.900 0.059 0.000 1.025 105 G CA -0.245 44.852 45.100 -0.006 0.000 0.769 105 G HN 0.503 nan 8.290 nan 0.000 0.507 106 V N 1.030 120.983 119.914 0.064 0.000 2.637 106 V HA 0.290 4.410 4.120 0.000 0.000 0.296 106 V C 0.745 176.953 176.094 0.189 0.000 1.046 106 V CA -0.060 62.282 62.300 0.070 0.000 1.066 106 V CB 0.922 32.778 31.823 0.056 0.000 0.968 106 V HN 0.433 nan 8.190 nan 0.000 0.483 107 H N 5.007 123.983 119.070 -0.156 0.000 2.505 107 H HA 0.538 5.094 4.556 0.000 0.000 0.338 107 H C -0.763 174.319 175.328 -0.409 0.000 1.057 107 H CA -0.728 55.152 56.048 -0.280 0.000 1.202 107 H CB 1.912 31.413 29.762 -0.435 0.000 1.466 107 H HN 0.463 nan 8.280 nan 0.000 0.499 108 I N 4.418 124.866 120.570 -0.204 0.000 2.389 108 I HA 0.171 4.341 4.170 0.000 0.000 0.288 108 I C -1.049 175.032 176.117 -0.059 0.000 0.999 108 I CA -0.734 60.469 61.300 -0.160 0.000 1.129 108 I CB 0.807 38.789 38.000 -0.029 0.000 1.288 108 I HN 0.405 nan 8.210 nan 0.000 0.444 109 Y N 3.300 123.619 120.300 0.032 0.000 2.446 109 Y HA 0.436 4.986 4.550 0.000 0.000 0.338 109 Y C 1.203 177.112 175.900 0.016 0.000 1.055 109 Y CA -1.469 56.642 58.100 0.019 0.000 1.101 109 Y CB 1.769 40.248 38.460 0.032 0.000 1.221 109 Y HN 0.615 nan 8.280 nan 0.000 0.460 110 T N -2.533 112.128 114.554 0.179 0.000 2.966 110 T HA 0.522 4.872 4.350 0.000 0.000 0.254 110 T C 0.684 175.419 174.700 0.059 0.000 0.961 110 T CA 0.225 62.384 62.100 0.098 0.000 0.915 110 T CB -0.149 68.760 68.868 0.068 0.000 1.186 110 T HN 0.613 nan 8.240 nan 0.000 0.505 111 A N 1.339 124.184 122.820 0.042 0.000 2.407 111 A HA 0.650 4.970 4.320 0.000 0.000 0.248 111 A C 0.342 177.861 177.584 -0.108 0.000 1.082 111 A CA 0.038 52.058 52.037 -0.028 0.000 0.785 111 A CB 0.326 19.297 19.000 -0.049 0.000 1.020 111 A HN 0.416 nan 8.150 nan 0.000 0.489 112 T N 0.447 114.882 114.554 -0.199 0.000 2.762 112 T HA 0.616 4.966 4.350 0.000 0.000 0.301 112 T C -1.514 172.912 174.700 -0.458 0.000 1.299 112 T CA -0.620 61.341 62.100 -0.232 0.000 1.005 112 T CB 0.984 69.816 68.868 -0.060 0.000 1.377 112 T HN 0.736 nan 8.240 nan 0.000 0.504 113 H N 0.406 119.489 119.070 0.022 0.000 2.851 113 H HA 0.455 5.011 4.556 0.000 0.000 0.372 113 H C -2.471 172.864 175.328 0.013 0.000 1.158 113 H CA -1.368 54.687 56.048 0.012 0.000 1.159 113 H CB 1.563 31.323 29.762 -0.002 0.000 1.757 113 H HN 0.434 nan 8.280 nan 0.000 0.546 114 P HA 0.095 nan 4.420 nan 0.000 0.267 114 P C 1.002 178.348 177.300 0.077 0.000 1.200 114 P CA 0.063 63.214 63.100 0.086 0.000 0.772 114 P CB 1.051 32.790 31.700 0.064 0.000 0.855 115 I N -0.138 120.463 120.570 0.051 0.000 2.876 115 I HA -0.070 4.100 4.170 0.000 0.000 0.264 115 I C 0.863 176.994 176.117 0.022 0.000 1.204 115 I CA 0.564 61.887 61.300 0.038 0.000 1.485 115 I CB -0.303 37.716 38.000 0.032 0.000 1.103 115 I HN 0.395 nan 8.210 nan 0.000 0.446 116 D N 1.797 122.209 120.400 0.020 0.000 2.383 116 D HA 0.023 4.663 4.640 0.000 0.000 0.252 116 D C -1.362 174.939 176.300 0.002 0.000 1.166 116 D CA -1.578 52.428 54.000 0.010 0.000 0.879 116 D CB 1.165 41.971 40.800 0.011 0.000 1.164 116 D HN -0.056 nan 8.370 nan 0.000 0.462 117 P HA -0.159 nan 4.420 nan 0.000 0.216 117 P C 1.509 178.797 177.300 -0.020 0.000 1.153 117 P CA 0.532 63.621 63.100 -0.018 0.000 0.848 117 P CB 0.174 31.864 31.700 -0.016 0.000 0.787 118 V N 1.070 120.976 119.914 -0.012 0.000 2.287 118 V HA -0.260 3.860 4.120 0.000 0.000 0.248 118 V C 2.854 178.941 176.094 -0.012 0.000 1.053 118 V CA 2.471 64.764 62.300 -0.012 0.000 1.027 118 V CB -1.755 30.064 31.823 -0.007 0.000 0.646 118 V HN 0.118 nan 8.190 nan 0.000 0.447 119 A N -0.336 122.481 122.820 -0.004 0.000 1.902 119 A HA -0.247 4.073 4.320 0.000 0.000 0.217 119 A C 2.367 179.951 177.584 -0.001 0.000 1.181 119 A CA 2.059 54.097 52.037 0.003 0.000 0.623 119 A CB -0.534 18.475 19.000 0.014 0.000 0.818 119 A HN 0.481 nan 8.150 nan 0.000 0.443 120 R N -0.073 120.421 120.500 -0.011 0.000 2.073 120 R HA -0.087 4.253 4.340 0.000 0.000 0.234 120 R C 1.148 177.401 176.300 -0.078 0.000 1.134 120 R CA 1.620 57.694 56.100 -0.043 0.000 0.952 120 R CB -0.196 30.061 30.300 -0.071 0.000 0.850 120 R HN 0.489 nan 8.270 nan 0.000 0.433 121 N N 0.003 118.665 118.700 -0.062 0.000 2.521 121 N HA -0.074 4.666 4.740 0.000 0.000 0.188 121 N C 0.939 176.422 175.510 -0.044 0.000 1.146 121 N CA 0.969 53.982 53.050 -0.062 0.000 0.893 121 N CB 0.388 38.846 38.487 -0.049 0.000 0.975 121 N HN 0.288 nan 8.380 nan 0.000 0.451 122 S N -1.034 114.646 115.700 -0.033 0.000 2.603 122 S HA 0.208 4.678 4.470 0.000 0.000 0.220 122 S C 1.448 176.033 174.600 -0.026 0.000 0.967 122 S CA 0.431 58.617 58.200 -0.023 0.000 0.920 122 S CB 0.070 63.263 63.200 -0.013 0.000 0.773 122 S HN 0.351 nan 8.310 nan 0.000 0.529 123 G N 0.604 109.384 108.800 -0.033 0.000 2.175 123 G HA2 -0.093 3.867 3.960 0.000 0.000 0.244 123 G HA3 -0.093 3.867 3.960 0.000 0.000 0.244 123 G C 0.219 175.094 174.900 -0.041 0.000 0.982 123 G CA -0.210 44.867 45.100 -0.039 0.000 0.641 123 G HN 1.326 nan 8.290 nan 0.000 0.527 124 A N 0.461 123.273 122.820 -0.013 0.000 2.491 124 A HA 0.551 4.871 4.320 0.000 0.000 0.261 124 A C 0.451 178.037 177.584 0.003 0.000 1.101 124 A CA 0.533 52.568 52.037 -0.004 0.000 0.772 124 A CB 0.152 19.171 19.000 0.030 0.000 1.043 124 A HN 0.493 nan 8.150 nan 0.000 0.501 125 E N 1.268 121.394 120.200 -0.123 0.000 2.199 125 E HA 0.640 4.990 4.350 0.000 0.000 0.269 125 E C -1.411 175.172 176.600 -0.029 0.000 0.899 125 E CA -0.703 55.566 56.400 -0.217 0.000 0.772 125 E CB 2.135 31.451 29.700 -0.640 0.000 1.155 125 E HN 0.501 nan 8.360 nan 0.000 0.408 126 L N 0.842 122.160 121.223 0.159 0.000 2.582 126 L HA 0.716 5.056 4.340 0.000 0.000 0.257 126 L C -1.123 175.837 176.870 0.150 0.000 0.974 126 L CA -0.197 54.786 54.840 0.238 0.000 0.851 126 L CB 2.292 44.413 42.059 0.104 0.000 1.424 126 L HN 0.633 nan 8.230 nan 0.000 0.412 127 G N 1.519 110.377 108.800 0.097 0.000 2.733 127 G HA2 0.718 4.678 3.960 0.000 0.000 0.288 127 G HA3 0.718 4.678 3.960 0.000 0.000 0.288 127 G C -1.809 173.102 174.900 0.018 0.000 1.373 127 G CA -0.705 44.416 45.100 0.035 0.000 0.895 127 G HN 0.495 nan 8.290 nan 0.000 0.479 128 K N 1.172 121.584 120.400 0.019 0.000 2.468 128 K HA 0.421 4.741 4.320 0.000 0.000 0.252 128 K C -2.722 173.890 176.600 0.021 0.000 0.932 128 K CA -1.624 54.673 56.287 0.017 0.000 0.794 128 K CB 3.347 35.860 32.500 0.022 0.000 1.241 128 K HN 0.315 nan 8.250 nan 0.000 0.428 129 P HA 0.091 nan 4.420 nan 0.000 0.272 129 P C -0.622 176.690 177.300 0.021 0.000 1.230 129 P CA -0.373 62.736 63.100 0.016 0.000 0.788 129 P CB 0.837 32.537 31.700 -0.000 0.000 0.949 130 V N 2.009 121.940 119.914 0.028 0.000 2.540 130 V HA 0.435 4.555 4.120 0.000 0.000 0.302 130 V C 0.120 176.227 176.094 0.022 0.000 1.035 130 V CA -0.193 62.122 62.300 0.026 0.000 0.873 130 V CB 2.101 33.943 31.823 0.033 0.000 0.992 130 V HN 0.568 nan 8.190 nan 0.000 0.428 131 T N 5.905 120.468 114.554 0.015 0.000 2.848 131 T HA 0.717 5.067 4.350 0.000 0.000 0.285 131 T C -0.681 174.031 174.700 0.021 0.000 0.995 131 T CA -0.223 61.884 62.100 0.012 0.000 0.970 131 T CB 1.283 70.149 68.868 -0.004 0.000 0.976 131 T HN 0.397 nan 8.240 nan 0.000 0.441 132 I N 1.897 122.486 120.570 0.031 0.000 2.533 132 I HA 0.545 4.715 4.170 0.000 0.000 0.290 132 I C 0.992 177.137 176.117 0.048 0.000 1.056 132 I CA -0.854 60.472 61.300 0.044 0.000 1.057 132 I CB 2.108 40.148 38.000 0.067 0.000 1.240 132 I HN 0.748 nan 8.210 nan 0.000 0.423 133 G N 4.442 113.268 108.800 0.044 0.000 2.489 133 G HA2 0.192 4.152 3.960 0.000 0.000 0.271 133 G HA3 0.192 4.152 3.960 0.000 0.000 0.271 133 G C -0.136 174.798 174.900 0.057 0.000 1.427 133 G CA -0.514 44.611 45.100 0.042 0.000 1.057 133 G HN 0.589 nan 8.290 nan 0.000 0.532 134 N N 0.974 119.704 118.700 0.049 0.000 2.524 134 N HA 0.124 4.864 4.740 0.000 0.000 0.283 134 N C -0.148 175.395 175.510 0.055 0.000 1.142 134 N CA -0.289 52.793 53.050 0.054 0.000 0.984 134 N CB 0.706 39.217 38.487 0.040 0.000 1.155 134 N HN 0.486 nan 8.380 nan 0.000 0.467 135 N N -1.016 117.718 118.700 0.058 0.000 2.740 135 N HA -0.155 4.585 4.740 0.000 0.000 0.248 135 N C -1.073 174.484 175.510 0.078 0.000 1.062 135 N CA 0.409 53.490 53.050 0.051 0.000 0.704 135 N CB -1.419 37.088 38.487 0.034 0.000 0.968 135 N HN 0.213 nan 8.380 nan 0.000 0.547 136 V N 0.467 120.441 119.914 0.099 0.000 2.427 136 V HA 0.421 4.541 4.120 0.000 0.000 0.286 136 V C 0.188 176.400 176.094 0.197 0.000 1.034 136 V CA -0.735 61.640 62.300 0.125 0.000 0.893 136 V CB 1.596 33.479 31.823 0.100 0.000 0.982 136 V HN 0.369 nan 8.190 nan 0.000 0.452 137 W N 7.319 128.611 121.300 -0.013 0.000 2.417 137 W HA 0.704 5.364 4.660 -0.000 0.000 0.315 137 W C -1.029 175.482 176.519 -0.013 0.000 1.045 137 W CA -1.701 55.629 57.345 -0.024 0.000 1.221 137 W CB 0.962 30.398 29.460 -0.039 0.000 1.309 137 W HN 0.388 nan 8.180 nan 0.000 0.453 138 I N 7.130 127.724 120.570 0.040 0.000 2.382 138 I HA 0.387 4.557 4.170 0.000 0.000 0.286 138 I C 1.115 177.094 176.117 -0.229 0.000 1.002 138 I CA -0.917 60.295 61.300 -0.146 0.000 1.135 138 I CB 1.019 39.008 38.000 -0.018 0.000 1.288 138 I HN 0.609 nan 8.210 nan 0.000 0.448 139 G N 3.860 112.403 108.800 -0.429 0.000 2.634 139 G HA2 0.380 4.340 3.960 0.000 0.000 0.255 139 G HA3 0.380 4.340 3.960 0.000 0.000 0.255 139 G C 0.406 175.221 174.900 -0.140 0.000 1.205 139 G CA -0.428 44.465 45.100 -0.344 0.000 0.884 139 G HN 0.755 nan 8.290 nan 0.000 0.549 140 G N -1.193 107.560 108.800 -0.079 0.000 2.305 140 G HA2 0.325 4.285 3.960 0.000 0.000 0.243 140 G HA3 0.325 4.285 3.960 0.000 0.000 0.243 140 G C 0.753 175.605 174.900 -0.080 0.000 1.288 140 G CA 0.008 45.071 45.100 -0.062 0.000 0.901 140 G HN 0.870 nan 8.290 nan 0.000 0.516 141 R N -0.534 119.916 120.500 -0.084 0.000 3.953 141 R HA -0.202 4.138 4.340 0.000 0.000 0.340 141 R C 1.065 177.293 176.300 -0.120 0.000 1.195 141 R CA 0.524 56.561 56.100 -0.105 0.000 0.929 141 R CB -1.954 28.293 30.300 -0.089 0.000 1.402 141 R HN 0.970 nan 8.270 nan 0.000 0.540 142 A N 0.461 123.216 122.820 -0.108 0.000 2.346 142 A HA 0.510 4.830 4.320 0.000 0.000 0.252 142 A C 0.413 177.921 177.584 -0.127 0.000 1.089 142 A CA -0.038 51.932 52.037 -0.111 0.000 0.797 142 A CB 0.806 19.742 19.000 -0.108 0.000 1.047 142 A HN 0.055 nan 8.150 nan 0.000 0.494 143 V N 2.586 122.422 119.914 -0.130 0.000 2.531 143 V HA 0.322 4.442 4.120 0.000 0.000 0.301 143 V C -0.841 175.169 176.094 -0.140 0.000 1.034 143 V CA -0.487 61.703 62.300 -0.182 0.000 0.865 143 V CB 1.462 33.194 31.823 -0.152 0.000 0.995 143 V HN 0.643 nan 8.190 nan 0.000 0.424 144 I N 4.587 125.056 120.570 -0.169 0.000 2.328 144 I HA 0.420 4.590 4.170 0.000 0.000 0.287 144 I C 0.335 176.409 176.117 -0.071 0.000 1.012 144 I CA -0.627 60.619 61.300 -0.089 0.000 1.195 144 I CB 1.076 39.043 38.000 -0.056 0.000 1.350 144 I HN 0.555 nan 8.210 nan 0.000 0.464 145 N N 7.533 126.233 118.700 0.001 0.000 2.445 145 N HA 0.340 5.080 4.740 0.000 0.000 0.264 145 N C -2.405 173.150 175.510 0.076 0.000 1.227 145 N CA -1.211 51.885 53.050 0.078 0.000 0.963 145 N CB 0.573 39.110 38.487 0.083 0.000 1.188 145 N HN 0.221 nan 8.380 nan 0.000 0.491 146 P HA 0.083 nan 4.420 nan 0.000 0.268 146 P C 0.654 177.982 177.300 0.046 0.000 1.205 146 P CA 0.508 63.652 63.100 0.074 0.000 0.771 146 P CB 0.322 32.065 31.700 0.071 0.000 0.858 147 G N 0.781 109.601 108.800 0.034 0.000 2.159 147 G HA2 -0.206 3.754 3.960 0.000 0.000 0.256 147 G HA3 -0.206 3.754 3.960 0.000 0.000 0.256 147 G C 0.093 175.004 174.900 0.018 0.000 0.977 147 G CA -0.166 44.947 45.100 0.023 0.000 0.652 147 G HN 0.539 nan 8.290 nan 0.000 0.531 148 V N 1.025 120.951 119.914 0.020 0.000 2.607 148 V HA 0.624 4.744 4.120 0.000 0.000 0.289 148 V C 0.667 176.768 176.094 0.011 0.000 1.053 148 V CA 0.475 62.783 62.300 0.014 0.000 0.996 148 V CB 1.720 33.550 31.823 0.012 0.000 0.995 148 V HN 0.280 nan 8.190 nan 0.000 0.476 149 T N 6.063 120.622 114.554 0.008 0.000 2.809 149 T HA 0.583 4.933 4.350 0.000 0.000 0.284 149 T C -0.376 174.329 174.700 0.007 0.000 0.992 149 T CA -0.121 61.984 62.100 0.007 0.000 0.957 149 T CB 0.683 69.553 68.868 0.003 0.000 0.942 149 T HN 0.356 nan 8.240 nan 0.000 0.439 150 I N 2.766 123.343 120.570 0.012 0.000 2.354 150 I HA 0.476 4.646 4.170 0.000 0.000 0.292 150 I C 1.234 177.361 176.117 0.017 0.000 0.989 150 I CA -0.653 60.654 61.300 0.013 0.000 1.188 150 I CB 1.488 39.498 38.000 0.017 0.000 1.342 150 I HN 0.686 nan 8.210 nan 0.000 0.457 151 G N 4.760 113.569 108.800 0.015 0.000 2.516 151 G HA2 0.135 4.095 3.960 0.000 0.000 0.276 151 G HA3 0.135 4.095 3.960 0.000 0.000 0.276 151 G C -0.372 174.542 174.900 0.024 0.000 1.390 151 G CA -0.466 44.644 45.100 0.016 0.000 1.050 151 G HN 0.538 nan 8.290 nan 0.000 0.519 152 D N 0.466 120.880 120.400 0.023 0.000 2.304 152 D HA 0.139 4.779 4.640 0.000 0.000 0.247 152 D C 0.211 176.531 176.300 0.032 0.000 1.089 152 D CA -0.002 54.016 54.000 0.029 0.000 0.910 152 D CB 0.716 41.530 40.800 0.023 0.000 1.199 152 D HN 0.384 nan 8.370 nan 0.000 0.426 153 N N -0.348 118.377 118.700 0.041 0.000 2.747 153 N HA -0.155 4.585 4.740 0.000 0.000 0.249 153 N C -0.718 174.824 175.510 0.054 0.000 1.107 153 N CA 0.310 53.388 53.050 0.047 0.000 0.707 153 N CB -1.405 37.103 38.487 0.035 0.000 1.054 153 N HN 0.149 nan 8.380 nan 0.000 0.555 154 V N 0.759 120.706 119.914 0.055 0.000 2.539 154 V HA 0.417 4.537 4.120 0.000 0.000 0.292 154 V C 0.743 176.874 176.094 0.061 0.000 1.045 154 V CA -0.657 61.668 62.300 0.042 0.000 0.945 154 V CB 2.240 34.076 31.823 0.022 0.000 0.993 154 V HN -0.006 nan 8.190 nan 0.000 0.464 155 V N 5.299 125.232 119.914 0.031 0.000 2.384 155 V HA 0.392 4.512 4.120 0.000 0.000 0.287 155 V C -0.209 175.799 176.094 -0.142 0.000 1.020 155 V CA -0.534 61.753 62.300 -0.022 0.000 0.850 155 V CB 1.803 33.636 31.823 0.017 0.000 0.987 155 V HN 0.586 nan 8.190 nan 0.000 0.436 156 V N 4.949 124.722 119.914 -0.235 0.000 2.347 156 V HA 0.625 4.745 4.120 0.000 0.000 0.280 156 V C 0.739 176.619 176.094 -0.357 0.000 1.021 156 V CA -0.521 61.643 62.300 -0.227 0.000 0.847 156 V CB 1.447 33.174 31.823 -0.159 0.000 0.990 156 V HN 0.998 nan 8.190 nan 0.000 0.444 157 A N 4.485 127.134 122.820 -0.285 0.000 2.406 157 A HA 0.490 4.810 4.320 0.000 0.000 0.243 157 A C 0.907 178.339 177.584 -0.254 0.000 1.082 157 A CA 0.134 51.988 52.037 -0.305 0.000 0.786 157 A CB 0.180 19.064 19.000 -0.193 0.000 1.029 157 A HN 1.180 nan 8.150 nan 0.000 0.495 158 S N 0.492 116.050 115.700 -0.238 0.000 2.558 158 S HA 0.408 4.878 4.470 0.000 0.000 0.288 158 S C 1.240 175.770 174.600 -0.117 0.000 1.318 158 S CA 0.224 58.327 58.200 -0.161 0.000 1.056 158 S CB 0.425 63.558 63.200 -0.111 0.000 0.853 158 S HN 2.574 nan 8.310 nan 0.000 0.505 159 G N 1.153 109.891 108.800 -0.102 0.000 2.189 159 G HA2 -0.095 3.865 3.960 0.000 0.000 0.267 159 G HA3 -0.095 3.865 3.960 0.000 0.000 0.267 159 G C 0.365 175.216 174.900 -0.082 0.000 0.975 159 G CA 0.177 45.227 45.100 -0.083 0.000 0.644 159 G HN 1.717 nan 8.290 nan 0.000 0.537 160 A N -0.517 122.245 122.820 -0.096 0.000 2.445 160 A HA 0.618 4.938 4.320 0.000 0.000 0.242 160 A C 0.404 177.946 177.584 -0.071 0.000 1.075 160 A CA 0.523 52.511 52.037 -0.082 0.000 0.777 160 A CB 0.991 19.935 19.000 -0.095 0.000 1.013 160 A HN 1.146 nan 8.150 nan 0.000 0.493 161 V N 3.858 123.741 119.914 -0.051 0.000 2.313 161 V HA 0.244 4.364 4.120 0.000 0.000 0.278 161 V C -0.240 175.837 176.094 -0.029 0.000 1.017 161 V CA -0.456 61.821 62.300 -0.039 0.000 0.823 161 V CB 1.152 32.963 31.823 -0.019 0.000 1.010 161 V HN 0.596 nan 8.190 nan 0.000 0.443 162 V N 4.986 124.881 119.914 -0.032 0.000 2.368 162 V HA 0.249 4.369 4.120 0.000 0.000 0.266 162 V C 1.284 177.376 176.094 -0.004 0.000 1.045 162 V CA 0.435 62.722 62.300 -0.022 0.000 0.899 162 V CB 1.093 32.899 31.823 -0.028 0.000 1.006 162 V HN 1.017 nan 8.190 nan 0.000 0.470 163 T N 1.184 115.739 114.554 0.002 0.000 2.985 163 T HA 0.332 4.682 4.350 0.000 0.000 0.254 163 T C 0.479 175.186 174.700 0.012 0.000 1.021 163 T CA -0.054 62.054 62.100 0.014 0.000 0.957 163 T CB 0.348 69.226 68.868 0.016 0.000 1.047 163 T HN 0.528 nan 8.240 nan 0.000 0.511 164 K N 0.938 121.342 120.400 0.005 0.000 2.466 164 K HA 0.482 4.802 4.320 0.000 0.000 0.260 164 K C -1.491 175.111 176.600 0.002 0.000 1.011 164 K CA -1.080 55.210 56.287 0.005 0.000 0.871 164 K CB 1.226 33.728 32.500 0.003 0.000 1.404 164 K HN -0.050 nan 8.250 nan 0.000 0.450 165 D N 1.050 121.452 120.400 0.003 0.000 2.419 165 D HA 0.106 4.746 4.640 0.000 0.000 0.236 165 D C -0.529 175.771 176.300 -0.000 0.000 1.165 165 D CA 0.171 54.172 54.000 0.002 0.000 0.882 165 D CB 0.758 41.559 40.800 0.002 0.000 1.201 165 D HN 0.015 nan 8.370 nan 0.000 0.443 166 V N 3.640 123.554 119.914 -0.000 0.000 2.487 166 V HA 0.326 4.447 4.120 0.000 0.000 0.298 166 V C -1.987 174.108 176.094 0.001 0.000 1.028 166 V CA -1.412 60.887 62.300 -0.002 0.000 0.860 166 V CB 1.945 33.765 31.823 -0.005 0.000 0.991 166 V HN 0.495 nan 8.190 nan 0.000 0.427 167 P HA 0.274 nan 4.420 nan 0.000 0.277 167 P C -0.751 176.552 177.300 0.006 0.000 1.271 167 P CA -0.505 62.597 63.100 0.003 0.000 0.795 167 P CB 0.733 32.434 31.700 0.002 0.000 1.101 168 D N 0.440 120.845 120.400 0.008 0.000 2.400 168 D HA -0.004 4.636 4.640 0.000 0.000 0.238 168 D C 0.544 176.851 176.300 0.011 0.000 1.157 168 D CA 0.726 54.733 54.000 0.011 0.000 0.889 168 D CB -0.459 40.347 40.800 0.010 0.000 1.199 168 D HN 0.335 nan 8.370 nan 0.000 0.436 169 N N -0.613 118.097 118.700 0.016 0.000 2.738 169 N HA -0.153 4.588 4.740 0.000 0.000 0.249 169 N C -0.552 174.967 175.510 0.014 0.000 1.047 169 N CA 0.811 53.871 53.050 0.017 0.000 0.707 169 N CB -1.500 36.995 38.487 0.014 0.000 0.937 169 N HN 0.323 nan 8.380 nan 0.000 0.545 170 V N -4.867 115.055 119.914 0.013 0.000 3.130 170 V HA 0.814 4.934 4.120 0.000 0.000 0.310 170 V C 0.177 176.272 176.094 0.002 0.000 1.158 170 V CA -1.012 61.291 62.300 0.006 0.000 1.029 170 V CB 2.790 34.612 31.823 -0.001 0.000 1.057 170 V HN -0.152 nan 8.190 nan 0.000 0.436 171 V N 2.869 122.779 119.914 -0.007 0.000 2.394 171 V HA 0.696 4.816 4.120 0.000 0.000 0.282 171 V C 0.181 176.251 176.094 -0.040 0.000 1.031 171 V CA -0.117 62.166 62.300 -0.028 0.000 0.881 171 V CB 1.282 33.090 31.823 -0.025 0.000 0.982 171 V HN 1.110 nan 8.190 nan 0.000 0.451 172 V N 2.022 121.901 119.914 -0.059 0.000 2.815 172 V HA 1.131 5.251 4.120 0.000 0.000 0.314 172 V C 0.155 176.200 176.094 -0.081 0.000 1.064 172 V CA -0.309 61.957 62.300 -0.058 0.000 0.952 172 V CB 1.595 33.389 31.823 -0.047 0.000 1.020 172 V HN 1.069 nan 8.190 nan 0.000 0.439 173 G N -0.283 108.478 108.800 -0.066 0.000 2.646 173 G HA2 0.859 4.819 3.960 0.000 0.000 0.291 173 G HA3 0.859 4.819 3.960 0.000 0.000 0.291 173 G C -0.271 174.597 174.900 -0.053 0.000 1.445 173 G CA 0.192 45.248 45.100 -0.073 0.000 0.814 173 G HN 2.301 nan 8.290 nan 0.000 0.495 174 G N -0.742 108.027 108.800 -0.052 0.000 2.612 174 G HA2 0.183 4.143 3.960 0.000 0.000 0.686 174 G HA3 0.183 4.143 3.960 0.000 0.000 0.686 174 G C -0.763 174.117 174.900 -0.034 0.000 1.274 174 G CA -0.125 44.952 45.100 -0.038 0.000 0.849 174 G HN 1.300 nan 8.290 nan 0.000 0.595 175 N N 0.929 119.614 118.700 -0.025 0.000 2.576 175 N HA 0.590 5.330 4.740 0.000 0.000 0.269 175 N C -2.268 173.235 175.510 -0.011 0.000 1.058 175 N CA -1.278 51.761 53.050 -0.018 0.000 0.860 175 N CB 1.466 39.943 38.487 -0.017 0.000 1.249 175 N HN 0.517 nan 8.380 nan 0.000 0.525 176 P HA 0.252 nan 4.420 nan 0.000 0.274 176 P C -0.820 176.470 177.300 -0.017 0.000 1.237 176 P CA -0.546 62.548 63.100 -0.010 0.000 0.793 176 P CB 0.839 32.537 31.700 -0.004 0.000 0.977 177 A N 2.776 125.584 122.820 -0.021 0.000 2.450 177 A HA 0.408 4.728 4.320 0.000 0.000 0.255 177 A C 0.337 177.908 177.584 -0.023 0.000 1.096 177 A CA -0.178 51.842 52.037 -0.028 0.000 0.778 177 A CB -0.100 18.879 19.000 -0.035 0.000 1.031 177 A HN 0.544 nan 8.150 nan 0.000 0.494 178 R N 1.619 122.104 120.500 -0.025 0.000 2.867 178 R HA 0.548 4.888 4.340 0.000 0.000 0.268 178 R C -1.131 175.156 176.300 -0.022 0.000 1.014 178 R CA -0.972 55.116 56.100 -0.019 0.000 0.946 178 R CB 1.379 31.669 30.300 -0.016 0.000 1.208 178 R HN 0.633 nan 8.270 nan 0.000 0.477 179 I N 2.144 122.703 120.570 -0.017 0.000 2.533 179 I HA -0.069 4.101 4.170 0.000 0.000 0.284 179 I C 1.059 177.166 176.117 -0.017 0.000 1.109 179 I CA 0.057 61.347 61.300 -0.017 0.000 1.412 179 I CB 0.545 38.538 38.000 -0.011 0.000 1.396 179 I HN 0.497 nan 8.210 nan 0.000 0.543 180 I N 5.169 125.727 120.570 -0.020 0.000 2.927 180 I HA 0.074 4.244 4.170 0.000 0.000 0.268 180 I C 0.687 176.797 176.117 -0.012 0.000 1.153 180 I CA 1.116 62.404 61.300 -0.019 0.000 1.459 180 I CB -0.578 37.406 38.000 -0.027 0.000 1.149 180 I HN 0.673 nan 8.210 nan 0.000 0.443 181 K N -0.109 120.286 120.400 -0.009 0.000 2.685 181 K HA 0.339 4.659 4.320 0.000 0.000 0.290 181 K C -1.148 175.452 176.600 -0.000 0.000 1.018 181 K CA -0.841 55.444 56.287 -0.003 0.000 0.860 181 K CB 1.252 33.752 32.500 -0.000 0.000 1.498 181 K HN -0.268 nan 8.250 nan 0.000 0.390 182 K N 1.797 122.198 120.400 0.003 0.000 2.218 182 K HA 0.323 4.643 4.320 0.000 0.000 0.276 182 K C -0.091 176.516 176.600 0.010 0.000 1.022 182 K CA -0.596 55.694 56.287 0.006 0.000 0.946 182 K CB 0.586 33.089 32.500 0.005 0.000 1.000 182 K HN 0.393 nan 8.250 nan 0.000 0.468 183 L N 0.000 121.231 121.223 0.014 0.000 2.949 183 L HA 0.000 4.340 4.340 0.000 0.000 0.249 183 L CA 0.000 54.851 54.840 0.018 0.000 0.813 183 L CB 0.000 42.075 42.059 0.026 0.000 0.961 183 L HN 0.000 nan 8.230 nan 0.000 0.502