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 3cmf_1_B DATA FIRST_RESID 2 DATA SEQUENCE DLSAASHRIP LSDGNSIPII GLGTYSEPKS TPKGACATSV KVAIDTGYRH DATA SEQUENCE IDGAYIYQNE HEVGEAIREK IAEGKVRRED IFYCGKLWAT NHVPEMVRPT DATA SEQUENCE LERTLRVLQL DYVDLYIIEV PMAFKPGDEI YPRDENGKWL YHKSNLCATW DATA SEQUENCE EAMEACKDAG LVKSLGVSNF NRRQLELILN KPGLKHKPVS NQVECHPYFT DATA SEQUENCE QPKLLKFCQQ HDIVITAYSP LGTSRNPIWV NVSSPPLLKD ALLNSLGKRY DATA SEQUENCE NKTAAQIVLR FNIQRGVVVI PKSFNLERIK ENFQIFDFSL TEEEMKDIEA DATA SEQUENCE LNKNVRFVEL LMWRDHPEYP FHDEY 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.293 176.300 -0.011 0.000 2.045 2 D CA 0.000 53.991 54.000 -0.014 0.000 0.868 2 D CB 0.000 40.791 40.800 -0.016 0.000 0.688 3 L N 2.010 123.239 121.223 0.010 0.000 2.334 3 L HA 0.845 5.181 4.340 -0.008 0.000 0.276 3 L C -0.037 176.801 176.870 -0.054 0.000 1.014 3 L CA -0.687 54.163 54.840 0.016 0.000 0.815 3 L CB 1.858 44.016 42.059 0.165 0.000 1.268 3 L HN 0.583 nan 8.230 nan 0.000 0.428 4 S N 0.429 115.940 115.700 -0.315 0.000 2.618 4 S HA 0.637 5.103 4.470 -0.008 0.000 0.277 4 S C 0.418 174.469 174.600 -0.915 0.000 1.138 4 S CA -0.152 57.798 58.200 -0.416 0.000 0.844 4 S CB 1.700 64.798 63.200 -0.169 0.000 1.127 4 S HN 0.666 nan 8.310 nan 0.000 0.474 5 A N 1.155 123.562 122.820 -0.687 0.000 1.940 5 A HA 0.188 4.503 4.320 -0.008 0.000 0.219 5 A C 2.212 179.767 177.584 -0.049 0.000 1.176 5 A CA 2.071 53.802 52.037 -0.509 0.000 0.631 5 A CB -1.513 17.470 19.000 -0.028 0.000 0.814 5 A HN 1.535 nan 8.150 nan 0.000 0.446 6 A N -1.828 120.957 122.820 -0.058 0.000 2.016 6 A HA 0.308 4.623 4.320 -0.008 0.000 0.217 6 A C 1.309 178.843 177.584 -0.084 0.000 1.162 6 A CA 1.345 53.376 52.037 -0.010 0.000 0.662 6 A CB -0.194 18.799 19.000 -0.011 0.000 0.812 6 A HN 0.718 nan 8.150 nan 0.000 0.450 7 S N 0.201 115.812 115.700 -0.149 0.000 2.750 7 S HA 0.473 4.939 4.470 -0.008 0.000 0.276 7 S C -0.630 173.844 174.600 -0.210 0.000 1.165 7 S CA -0.597 57.483 58.200 -0.200 0.000 1.047 7 S CB 0.263 63.391 63.200 -0.120 0.000 1.056 7 S HN 0.559 nan 8.310 nan 0.000 0.481 8 H N 2.917 121.872 119.070 -0.191 0.000 3.074 8 H HA 0.403 4.954 4.556 -0.008 0.000 0.227 8 H C -0.513 174.781 175.328 -0.058 0.000 1.365 8 H CA -0.675 55.274 56.048 -0.165 0.000 1.078 8 H CB -0.259 29.332 29.762 -0.285 0.000 2.347 8 H HN 0.370 nan 8.280 nan 0.000 0.567 9 R N 1.997 122.426 120.500 -0.119 0.000 2.265 9 R HA 0.460 4.795 4.340 -0.008 0.000 0.319 9 R C 0.369 176.641 176.300 -0.045 0.000 1.006 9 R CA -0.597 55.450 56.100 -0.088 0.000 0.880 9 R CB 1.828 32.062 30.300 -0.110 0.000 1.077 9 R HN 0.426 nan 8.270 nan 0.000 0.454 10 I N 0.409 120.955 120.570 -0.040 0.000 2.607 10 I HA 0.601 4.767 4.170 -0.008 0.000 0.305 10 I C -2.297 173.800 176.117 -0.034 0.000 0.995 10 I CA -3.048 58.234 61.300 -0.029 0.000 1.148 10 I CB 1.852 39.841 38.000 -0.018 0.000 1.323 10 I HN 0.375 nan 8.210 nan 0.000 0.461 11 P HA 0.263 nan 4.420 nan 0.000 0.271 11 P C -1.087 176.213 177.300 0.000 0.000 1.218 11 P CA -0.076 63.020 63.100 -0.007 0.000 0.780 11 P CB 1.365 33.062 31.700 -0.005 0.000 0.901 12 L N 1.889 123.124 121.223 0.019 0.000 2.334 12 L HA 0.229 4.565 4.340 -0.008 0.000 0.273 12 L C 1.999 178.893 176.870 0.039 0.000 1.013 12 L CA -0.531 54.331 54.840 0.036 0.000 0.816 12 L CB 1.613 43.712 42.059 0.068 0.000 1.278 12 L HN 0.388 nan 8.230 nan 0.000 0.431 13 S N -0.653 115.072 115.700 0.042 0.000 2.462 13 S HA -0.185 4.280 4.470 -0.008 0.000 0.243 13 S C 0.953 175.586 174.600 0.055 0.000 1.003 13 S CA 1.324 59.549 58.200 0.042 0.000 0.970 13 S CB -0.417 62.810 63.200 0.045 0.000 0.762 13 S HN 0.832 nan 8.310 nan 0.000 0.510 14 D N -0.197 120.243 120.400 0.067 0.000 2.325 14 D HA 0.306 4.941 4.640 -0.008 0.000 0.225 14 D C 1.385 177.716 176.300 0.051 0.000 1.096 14 D CA 0.462 54.505 54.000 0.072 0.000 0.844 14 D CB -0.401 40.450 40.800 0.085 0.000 0.925 14 D HN 0.546 nan 8.370 nan 0.000 0.513 15 G N -0.011 108.814 108.800 0.042 0.000 2.268 15 G HA2 -0.294 3.661 3.960 -0.008 0.000 0.240 15 G HA3 -0.294 3.661 3.960 -0.008 0.000 0.240 15 G C 0.495 175.416 174.900 0.034 0.000 1.010 15 G CA -0.019 45.100 45.100 0.031 0.000 0.618 15 G HN 0.424 nan 8.290 nan 0.000 0.516 16 N N 0.877 119.607 118.700 0.050 0.000 2.322 16 N HA 0.576 5.311 4.740 -0.008 0.000 0.270 16 N C 0.513 176.066 175.510 0.071 0.000 1.286 16 N CA 0.914 54.007 53.050 0.073 0.000 0.948 16 N CB 1.041 39.594 38.487 0.110 0.000 1.164 16 N HN 0.903 nan 8.380 nan 0.000 0.551 17 S N -1.032 114.724 115.700 0.093 0.000 2.618 17 S HA 0.694 5.159 4.470 -0.008 0.000 0.277 17 S C -0.730 173.834 174.600 -0.060 0.000 1.138 17 S CA -0.900 57.312 58.200 0.019 0.000 0.844 17 S CB 1.698 64.897 63.200 -0.002 0.000 1.127 17 S HN 0.526 nan 8.310 nan 0.000 0.474 18 I N 1.129 121.557 120.570 -0.237 0.000 2.569 18 I HA 0.506 4.672 4.170 -0.008 0.000 0.290 18 I C -2.996 172.899 176.117 -0.371 0.000 1.088 18 I CA -2.741 58.165 61.300 -0.656 0.000 1.047 18 I CB 2.540 40.097 38.000 -0.738 0.000 1.237 18 I HN 0.441 nan 8.210 nan 0.000 0.421 19 P HA 0.137 nan 4.420 nan 0.000 0.263 19 P C 0.675 178.098 177.300 0.205 0.000 1.195 19 P CA 0.288 63.413 63.100 0.042 0.000 0.762 19 P CB 0.702 32.512 31.700 0.182 0.000 0.799 20 I N 3.701 124.454 120.570 0.305 0.000 2.700 20 I HA -0.073 4.092 4.170 -0.008 0.000 0.261 20 I C 0.790 177.032 176.117 0.208 0.000 1.219 20 I CA 0.956 62.381 61.300 0.209 0.000 1.463 20 I CB 0.139 38.244 38.000 0.175 0.000 1.092 20 I HN 0.289 nan 8.210 nan 0.000 0.452 21 I N 0.122 120.857 120.570 0.275 0.000 2.498 21 I HA 0.585 4.751 4.170 -0.008 0.000 0.290 21 I C -0.140 176.141 176.117 0.273 0.000 1.032 21 I CA -0.510 60.898 61.300 0.180 0.000 1.073 21 I CB 1.456 39.471 38.000 0.025 0.000 1.251 21 I HN -0.066 nan 8.210 nan 0.000 0.426 22 G N 6.187 115.062 108.800 0.125 0.000 2.658 22 G HA2 0.561 4.517 3.960 -0.008 0.000 0.292 22 G HA3 0.561 4.517 3.960 -0.008 0.000 0.292 22 G C -2.048 172.965 174.900 0.188 0.000 1.320 22 G CA -0.774 44.304 45.100 -0.036 0.000 0.933 22 G HN 0.572 nan 8.290 nan 0.000 0.476 23 L N 1.462 122.783 121.223 0.164 0.000 2.264 23 L HA 0.706 5.042 4.340 -0.008 0.000 0.289 23 L C 0.813 177.744 176.870 0.102 0.000 1.044 23 L CA -0.205 54.682 54.840 0.079 0.000 0.807 23 L CB 0.848 42.804 42.059 -0.172 0.000 1.192 23 L HN 0.637 nan 8.230 nan 0.000 0.425 24 G N 2.025 110.900 108.800 0.126 0.000 2.467 24 G HA2 0.396 4.352 3.960 -0.008 0.000 0.257 24 G HA3 0.396 4.352 3.960 -0.008 0.000 0.257 24 G C 0.452 175.466 174.900 0.190 0.000 1.227 24 G CA 0.282 45.477 45.100 0.158 0.000 0.835 24 G HN 0.797 nan 8.290 nan 0.000 0.556 25 T N -1.600 113.109 114.554 0.258 0.000 3.170 25 T HA 0.162 4.507 4.350 -0.008 0.000 0.288 25 T C 0.031 174.804 174.700 0.121 0.000 0.992 25 T CA -0.430 61.859 62.100 0.316 0.000 0.909 25 T CB -0.324 68.792 68.868 0.413 0.000 1.133 25 T HN 0.406 nan 8.240 nan 0.000 0.530 26 Y N 2.345 122.465 120.300 -0.300 0.000 2.359 26 Y HA 0.570 5.115 4.550 -0.008 0.000 0.330 26 Y C -0.080 175.567 175.900 -0.421 0.000 1.143 26 Y CA -0.442 57.255 58.100 -0.672 0.000 1.318 26 Y CB 0.865 38.736 38.460 -0.981 0.000 1.234 26 Y HN 0.234 nan 8.280 nan 0.000 0.522 27 S N 4.876 119.765 115.700 -1.353 0.000 2.562 27 S HA 0.154 4.620 4.470 -0.008 0.000 0.274 27 S C -1.407 172.658 174.600 -0.892 0.000 1.160 27 S CA -0.951 56.685 58.200 -0.940 0.000 0.933 27 S CB 0.733 63.592 63.200 -0.568 0.000 1.100 27 S HN 0.818 nan 8.310 nan 0.000 0.468 28 E N 4.848 124.716 120.200 -0.553 0.000 2.757 28 E HA 0.007 4.353 4.350 -0.008 0.000 0.238 28 E C -1.714 174.787 176.600 -0.165 0.000 1.057 28 E CA -0.965 55.284 56.400 -0.251 0.000 0.952 28 E CB 0.497 30.171 29.700 -0.044 0.000 0.934 28 E HN 0.284 nan 8.360 nan 0.000 0.518 29 P HA -0.251 nan 4.420 nan 0.000 0.214 29 P C 0.813 178.105 177.300 -0.013 0.000 1.169 29 P CA 1.235 64.305 63.100 -0.051 0.000 0.908 29 P CB 0.194 31.890 31.700 -0.008 0.000 0.791 30 K N -0.318 120.086 120.400 0.007 0.000 2.281 30 K HA -0.067 4.249 4.320 -0.008 0.000 0.203 30 K C 1.642 178.250 176.600 0.012 0.000 1.046 30 K CA 1.796 58.093 56.287 0.017 0.000 0.938 30 K CB -0.625 31.894 32.500 0.031 0.000 0.737 30 K HN 0.315 nan 8.250 nan 0.000 0.458 31 S N -1.631 114.071 115.700 0.003 0.000 2.666 31 S HA 0.118 4.584 4.470 -0.008 0.000 0.239 31 S C 0.396 174.997 174.600 0.002 0.000 1.031 31 S CA -0.635 57.568 58.200 0.005 0.000 1.015 31 S CB 0.557 63.762 63.200 0.009 0.000 0.981 31 S HN -0.109 nan 8.310 nan 0.000 0.547 32 T N 5.936 120.489 114.554 -0.002 0.000 2.744 32 T HA 0.486 4.831 4.350 -0.008 0.000 0.291 32 T C -2.647 172.071 174.700 0.029 0.000 0.957 32 T CA -1.202 60.911 62.100 0.022 0.000 1.002 32 T CB 1.259 70.144 68.868 0.028 0.000 0.919 32 T HN 0.249 nan 8.240 nan 0.000 0.468 33 P HA 0.125 nan 4.420 nan 0.000 0.268 33 P C -0.356 176.947 177.300 0.005 0.000 1.204 33 P CA -0.528 62.582 63.100 0.016 0.000 0.768 33 P CB 0.638 32.345 31.700 0.011 0.000 0.842 34 K N 1.705 122.107 120.400 0.003 0.000 2.436 34 K HA 0.225 4.540 4.320 -0.008 0.000 0.275 34 K C 1.580 178.161 176.600 -0.032 0.000 0.999 34 K CA 0.866 57.153 56.287 -0.000 0.000 0.980 34 K CB -0.481 32.031 32.500 0.020 0.000 0.919 34 K HN 0.884 nan 8.250 nan 0.000 0.484 35 G N 1.094 109.854 108.800 -0.067 0.000 2.241 35 G HA2 -0.374 3.582 3.960 -0.008 0.000 0.244 35 G HA3 -0.374 3.582 3.960 -0.008 0.000 0.244 35 G C 1.143 175.933 174.900 -0.183 0.000 0.998 35 G CA 0.768 45.804 45.100 -0.107 0.000 0.621 35 G HN 0.645 nan 8.290 nan 0.000 0.519 36 A N -0.185 122.520 122.820 -0.193 0.000 1.940 36 A HA 0.027 4.342 4.320 -0.008 0.000 0.219 36 A C 2.740 179.872 177.584 -0.752 0.000 1.176 36 A CA 2.712 54.564 52.037 -0.308 0.000 0.631 36 A CB -1.182 17.751 19.000 -0.111 0.000 0.814 36 A HN 1.571 nan 8.150 nan 0.000 0.446 37 C N -0.855 117.968 119.300 -0.795 0.000 2.453 37 C HA 0.159 4.614 4.460 -0.008 0.000 0.277 37 C C 3.159 177.825 174.990 -0.539 0.000 1.262 37 C CA 1.171 59.605 59.018 -0.972 0.000 1.718 37 C CB -1.312 26.182 27.740 -0.411 0.000 2.031 37 C HN 0.682 nan 8.230 nan 0.000 0.480 38 A N -0.084 122.524 122.820 -0.354 0.000 1.902 38 A HA -0.135 4.181 4.320 -0.008 0.000 0.217 38 A C 2.298 179.749 177.584 -0.221 0.000 1.181 38 A CA 2.639 54.533 52.037 -0.239 0.000 0.623 38 A CB -1.336 17.557 19.000 -0.178 0.000 0.818 38 A HN 0.639 nan 8.150 nan 0.000 0.443 39 T N 0.105 114.515 114.554 -0.240 0.000 2.746 39 T HA -0.101 4.245 4.350 -0.008 0.000 0.267 39 T C 2.247 176.823 174.700 -0.205 0.000 1.039 39 T CA 1.687 63.673 62.100 -0.189 0.000 1.142 39 T CB -0.303 68.466 68.868 -0.166 0.000 0.866 39 T HN 0.503 nan 8.240 nan 0.000 0.444 40 S N 0.973 116.484 115.700 -0.314 0.000 2.368 40 S HA -0.062 4.404 4.470 -0.008 0.000 0.224 40 S C 2.336 176.808 174.600 -0.212 0.000 1.029 40 S CA 0.723 58.765 58.200 -0.264 0.000 0.988 40 S CB -0.478 62.492 63.200 -0.383 0.000 0.838 40 S HN 0.276 nan 8.310 nan 0.000 0.462 41 V N 2.060 121.846 119.914 -0.213 0.000 2.407 41 V HA -0.174 3.941 4.120 -0.008 0.000 0.248 41 V C 2.272 178.292 176.094 -0.124 0.000 1.055 41 V CA 1.574 63.786 62.300 -0.148 0.000 1.049 41 V CB -0.538 31.222 31.823 -0.105 0.000 0.662 41 V HN 0.424 nan 8.190 nan 0.000 0.455 42 K N -0.304 120.025 120.400 -0.118 0.000 2.057 42 K HA -0.106 4.209 4.320 -0.008 0.000 0.206 42 K C 2.076 178.629 176.600 -0.078 0.000 1.050 42 K CA 1.283 57.520 56.287 -0.084 0.000 0.935 42 K CB -0.344 32.109 32.500 -0.079 0.000 0.715 42 K HN 0.327 nan 8.250 nan 0.000 0.439 43 V N 1.364 121.221 119.914 -0.094 0.000 2.407 43 V HA -0.241 3.875 4.120 -0.008 0.000 0.248 43 V C 2.315 178.356 176.094 -0.089 0.000 1.055 43 V CA 1.982 64.237 62.300 -0.074 0.000 1.049 43 V CB -0.596 31.186 31.823 -0.068 0.000 0.662 43 V HN 0.347 nan 8.190 nan 0.000 0.455 44 A N -0.001 122.712 122.820 -0.179 0.000 1.902 44 A HA -0.153 4.163 4.320 -0.008 0.000 0.217 44 A C 2.173 179.714 177.584 -0.072 0.000 1.181 44 A CA 1.805 53.652 52.037 -0.317 0.000 0.623 44 A CB -0.495 18.072 19.000 -0.721 0.000 0.818 44 A HN 0.501 nan 8.150 nan 0.000 0.443 45 I N -0.162 120.378 120.570 -0.050 0.000 2.226 45 I HA -0.225 3.941 4.170 -0.008 0.000 0.245 45 I C 1.776 177.892 176.117 -0.002 0.000 1.100 45 I CA 1.416 62.723 61.300 0.011 0.000 1.374 45 I CB -0.473 37.532 38.000 0.010 0.000 1.057 45 I HN 0.228 nan 8.210 nan 0.000 0.413 46 D N 0.469 120.859 120.400 -0.016 0.000 2.144 46 D HA -0.138 4.497 4.640 -0.008 0.000 0.199 46 D C 2.206 178.500 176.300 -0.011 0.000 0.984 46 D CA 1.452 55.448 54.000 -0.007 0.000 0.834 46 D CB -0.290 40.505 40.800 -0.008 0.000 0.955 46 D HN 0.263 nan 8.370 nan 0.000 0.465 47 T N -1.242 113.295 114.554 -0.028 0.000 2.821 47 T HA 0.107 4.453 4.350 -0.008 0.000 0.267 47 T C 1.591 176.133 174.700 -0.263 0.000 1.046 47 T CA 1.557 63.618 62.100 -0.064 0.000 1.139 47 T CB 0.153 69.019 68.868 -0.002 0.000 0.871 47 T HN 0.372 nan 8.240 nan 0.000 0.454 48 G N -0.862 107.743 108.800 -0.324 0.000 2.902 48 G HA2 -0.090 3.866 3.960 -0.008 0.000 0.215 48 G HA3 -0.090 3.866 3.960 -0.008 0.000 0.215 48 G C -0.152 174.566 174.900 -0.302 0.000 0.976 48 G CA -0.793 44.087 45.100 -0.368 0.000 0.794 48 G HN 0.395 nan 8.290 nan 0.000 0.557 49 Y N 1.208 121.214 120.300 -0.491 0.000 2.597 49 Y HA 0.507 5.052 4.550 -0.007 0.000 0.336 49 Y C 1.717 177.676 175.900 0.098 0.000 1.216 49 Y CA 0.321 58.385 58.100 -0.060 0.000 1.463 49 Y CB 0.631 39.075 38.460 -0.027 0.000 1.303 49 Y HN -0.019 nan 8.280 nan 0.000 0.576 50 R N 0.992 121.731 120.500 0.398 0.000 2.549 50 R HA 0.080 4.415 4.340 -0.008 0.000 0.361 50 R C -0.837 175.704 176.300 0.402 0.000 0.969 50 R CA -0.119 56.162 56.100 0.302 0.000 1.158 50 R CB 0.106 30.520 30.300 0.190 0.000 1.456 50 R HN 0.799 nan 8.270 nan 0.000 0.540 51 H N 0.370 119.647 119.070 0.345 0.000 2.689 51 H HA 0.442 4.994 4.556 -0.008 0.000 0.346 51 H C -1.031 174.514 175.328 0.360 0.000 1.037 51 H CA -0.684 55.583 56.048 0.364 0.000 1.234 51 H CB 1.379 31.293 29.762 0.254 0.000 1.572 51 H HN -0.181 nan 8.280 nan 0.000 0.524 52 I N 4.205 125.153 120.570 0.631 0.000 2.498 52 I HA 0.139 4.305 4.170 -0.008 0.000 0.290 52 I C -0.514 175.841 176.117 0.397 0.000 1.032 52 I CA -0.517 61.026 61.300 0.404 0.000 1.073 52 I CB 1.591 39.849 38.000 0.430 0.000 1.251 52 I HN 0.738 nan 8.210 nan 0.000 0.426 53 D N 3.646 124.182 120.400 0.226 0.000 2.308 53 D HA 0.725 5.360 4.640 -0.008 0.000 0.242 53 D C -0.053 176.406 176.300 0.266 0.000 1.059 53 D CA -0.073 54.038 54.000 0.185 0.000 0.830 53 D CB 1.795 42.704 40.800 0.182 0.000 1.161 53 D HN 0.797 nan 8.370 nan 0.000 0.494 54 G N 1.184 110.062 108.800 0.129 0.000 2.749 54 G HA2 0.818 4.774 3.960 -0.008 0.000 0.300 54 G HA3 0.818 4.774 3.960 -0.008 0.000 0.300 54 G C -1.642 173.139 174.900 -0.198 0.000 1.352 54 G CA -0.401 44.841 45.100 0.236 0.000 0.789 54 G HN 0.778 nan 8.290 nan 0.000 0.509 55 A N -1.934 120.624 122.820 -0.437 0.000 2.594 55 A HA 0.557 4.872 4.320 -0.008 0.000 0.296 55 A C -0.168 177.286 177.584 -0.216 0.000 1.056 55 A CA -0.260 51.471 52.037 -0.510 0.000 0.693 55 A CB 0.494 18.771 19.000 -1.204 0.000 1.278 55 A HN 1.482 nan 8.150 nan 0.000 0.408 56 Y N 2.357 122.605 120.300 -0.086 0.000 2.165 56 Y HA -0.201 4.344 4.550 -0.008 0.000 0.286 56 Y C 1.987 177.875 175.900 -0.020 0.000 1.155 56 Y CA 2.800 60.901 58.100 0.000 0.000 1.164 56 Y CB -0.123 38.365 38.460 0.047 0.000 0.978 56 Y HN 0.670 nan 8.280 nan 0.000 0.513 57 I N -2.891 117.649 120.570 -0.050 0.000 3.083 57 I HA -0.219 3.946 4.170 -0.008 0.000 0.273 57 I C 1.092 177.251 176.117 0.070 0.000 1.297 57 I CA 0.951 62.175 61.300 -0.126 0.000 1.452 57 I CB -0.788 37.001 38.000 -0.351 0.000 1.078 57 I HN 0.065 nan 8.210 nan 0.000 0.484 58 Y N 2.002 122.282 120.300 -0.033 0.000 2.571 58 Y HA 0.002 4.548 4.550 -0.007 0.000 0.294 58 Y C 1.383 177.260 175.900 -0.037 0.000 1.141 58 Y CA -0.259 57.878 58.100 0.062 0.000 1.308 58 Y CB -0.491 38.044 38.460 0.124 0.000 1.002 58 Y HN 0.416 nan 8.280 nan 0.000 0.551 59 Q N -0.653 119.156 119.800 0.015 0.000 2.324 59 Q HA -0.245 4.091 4.340 -0.008 0.000 0.200 59 Q C 0.047 176.063 176.000 0.026 0.000 0.645 59 Q CA 1.367 57.136 55.803 -0.057 0.000 1.377 59 Q CB -2.430 26.300 28.738 -0.013 0.000 1.486 59 Q HN 0.725 nan 8.270 nan 0.000 0.796 60 N N -1.017 117.695 118.700 0.020 0.000 2.241 60 N HA 0.128 4.863 4.740 -0.008 0.000 0.238 60 N C 0.873 176.264 175.510 -0.197 0.000 1.244 60 N CA 0.357 53.328 53.050 -0.130 0.000 0.880 60 N CB 0.171 38.618 38.487 -0.067 0.000 1.179 60 N HN 0.254 nan 8.380 nan 0.000 0.513 61 E N 0.698 120.875 120.200 -0.037 0.000 2.209 61 E HA -0.271 4.075 4.350 -0.008 0.000 0.196 61 E C 1.210 177.763 176.600 -0.078 0.000 0.993 61 E CA 1.467 57.864 56.400 -0.006 0.000 0.819 61 E CB -0.129 29.627 29.700 0.093 0.000 0.745 61 E HN 0.789 nan 8.360 nan 0.000 0.477 62 H N -1.077 117.967 119.070 -0.043 0.000 2.423 62 H HA 0.067 4.619 4.556 -0.007 0.000 0.297 62 H C 1.694 176.980 175.328 -0.070 0.000 1.075 62 H CA 1.155 57.170 56.048 -0.054 0.000 1.342 62 H CB -0.164 29.575 29.762 -0.038 0.000 1.395 62 H HN 0.180 nan 8.280 nan 0.000 0.530 63 E N 0.785 120.588 120.200 -0.661 0.000 2.150 63 E HA -0.092 4.254 4.350 -0.008 0.000 0.193 63 E C 2.213 178.673 176.600 -0.234 0.000 0.985 63 E CA 1.044 57.201 56.400 -0.405 0.000 0.814 63 E CB 0.143 29.570 29.700 -0.454 0.000 0.752 63 E HN 0.383 nan 8.360 nan 0.000 0.466 64 V N 0.737 120.525 119.914 -0.209 0.000 2.358 64 V HA -0.176 3.940 4.120 -0.008 0.000 0.246 64 V C 2.359 178.336 176.094 -0.195 0.000 1.047 64 V CA 1.962 64.165 62.300 -0.162 0.000 1.035 64 V CB -0.871 30.865 31.823 -0.145 0.000 0.658 64 V HN 0.372 nan 8.190 nan 0.000 0.452 65 G N -0.506 108.168 108.800 -0.210 0.000 2.418 65 G HA2 -0.229 3.726 3.960 -0.008 0.000 0.217 65 G HA3 -0.229 3.726 3.960 -0.008 0.000 0.217 65 G C 1.444 176.271 174.900 -0.120 0.000 1.158 65 G CA 0.881 45.871 45.100 -0.184 0.000 0.771 65 G HN 0.560 nan 8.290 nan 0.000 0.545 66 E N 0.532 120.675 120.200 -0.094 0.000 2.058 66 E HA -0.097 4.248 4.350 -0.008 0.000 0.194 66 E C 2.938 179.492 176.600 -0.077 0.000 0.997 66 E CA 1.005 57.364 56.400 -0.069 0.000 0.801 66 E CB -0.227 29.441 29.700 -0.054 0.000 0.746 66 E HN 0.403 nan 8.360 nan 0.000 0.450 67 A N 1.065 123.828 122.820 -0.095 0.000 1.877 67 A HA -0.184 4.132 4.320 -0.008 0.000 0.216 67 A C 2.210 179.753 177.584 -0.068 0.000 1.186 67 A CA 1.212 53.197 52.037 -0.086 0.000 0.620 67 A CB -0.630 18.308 19.000 -0.104 0.000 0.822 67 A HN 0.151 nan 8.150 nan 0.000 0.443 68 I N -1.020 119.505 120.570 -0.076 0.000 2.179 68 I HA -0.266 3.899 4.170 -0.008 0.000 0.242 68 I C 2.801 178.884 176.117 -0.056 0.000 1.088 68 I CA 1.435 62.699 61.300 -0.059 0.000 1.357 68 I CB -0.372 37.579 38.000 -0.082 0.000 1.051 68 I HN 0.299 nan 8.210 nan 0.000 0.409 69 R N 0.385 120.843 120.500 -0.069 0.000 2.096 69 R HA -0.212 4.124 4.340 -0.008 0.000 0.235 69 R C 2.214 178.489 176.300 -0.042 0.000 1.127 69 R CA 1.509 57.575 56.100 -0.057 0.000 0.968 69 R CB -0.279 29.984 30.300 -0.061 0.000 0.861 69 R HN 0.443 nan 8.270 nan 0.000 0.440 70 E N 0.836 121.010 120.200 -0.043 0.000 2.047 70 E HA -0.171 4.174 4.350 -0.008 0.000 0.191 70 E C 1.555 178.139 176.600 -0.027 0.000 0.987 70 E CA 1.022 57.402 56.400 -0.035 0.000 0.799 70 E CB 0.254 29.931 29.700 -0.039 0.000 0.752 70 E HN -0.012 nan 8.360 nan 0.000 0.449 71 K N 0.431 120.815 120.400 -0.027 0.000 2.209 71 K HA -0.081 4.235 4.320 -0.008 0.000 0.204 71 K C 2.070 178.663 176.600 -0.010 0.000 1.048 71 K CA 0.798 57.075 56.287 -0.017 0.000 0.940 71 K CB -0.162 32.331 32.500 -0.013 0.000 0.729 71 K HN 0.365 nan 8.250 nan 0.000 0.451 72 I N 0.434 120.996 120.570 -0.014 0.000 2.500 72 I HA -0.179 3.987 4.170 -0.008 0.000 0.252 72 I C 2.279 178.390 176.117 -0.010 0.000 1.142 72 I CA 0.708 62.002 61.300 -0.010 0.000 1.451 72 I CB -0.251 37.738 38.000 -0.018 0.000 1.093 72 I HN -0.005 nan 8.210 nan 0.000 0.430 73 A N 1.414 124.225 122.820 -0.015 0.000 1.898 73 A HA -0.208 4.107 4.320 -0.008 0.000 0.216 73 A C 2.091 179.669 177.584 -0.009 0.000 1.181 73 A CA 1.661 53.691 52.037 -0.013 0.000 0.620 73 A CB -0.621 18.369 19.000 -0.017 0.000 0.819 73 A HN 0.624 nan 8.150 nan 0.000 0.442 74 E N -1.112 119.082 120.200 -0.009 0.000 2.511 74 E HA 0.302 4.648 4.350 -0.008 0.000 0.196 74 E C 0.989 177.587 176.600 -0.002 0.000 1.066 74 E CA 0.443 56.840 56.400 -0.006 0.000 0.871 74 E CB -0.497 29.198 29.700 -0.008 0.000 0.863 74 E HN 0.785 nan 8.360 nan 0.000 0.520 75 G N 2.103 110.903 108.800 -0.001 0.000 2.143 75 G HA2 -0.380 3.576 3.960 -0.008 0.000 0.248 75 G HA3 -0.380 3.576 3.960 -0.008 0.000 0.248 75 G C 0.912 175.816 174.900 0.007 0.000 0.991 75 G CA 0.602 45.704 45.100 0.003 0.000 0.689 75 G HN 0.310 nan 8.290 nan 0.000 0.522 76 K N 0.104 120.507 120.400 0.006 0.000 2.097 76 K HA 0.309 4.624 4.320 -0.008 0.000 0.205 76 K C 1.233 177.843 176.600 0.016 0.000 1.050 76 K CA 2.019 58.312 56.287 0.010 0.000 0.938 76 K CB 0.026 32.530 32.500 0.007 0.000 0.718 76 K HN 1.376 nan 8.250 nan 0.000 0.442 77 V N -2.888 117.036 119.914 0.017 0.000 3.232 77 V HA 0.556 4.672 4.120 -0.008 0.000 0.303 77 V C -1.088 175.019 176.094 0.022 0.000 1.311 77 V CA -1.408 60.907 62.300 0.025 0.000 1.061 77 V CB 1.807 33.651 31.823 0.036 0.000 1.085 77 V HN -0.013 nan 8.190 nan 0.000 0.447 78 R N 0.071 120.589 120.500 0.029 0.000 2.643 78 R HA 0.585 4.921 4.340 -0.008 0.000 0.272 78 R C 0.957 177.279 176.300 0.037 0.000 0.995 78 R CA -0.830 55.288 56.100 0.029 0.000 1.032 78 R CB 1.293 31.613 30.300 0.033 0.000 1.126 78 R HN 0.852 nan 8.270 nan 0.000 0.505 79 R N 1.614 122.133 120.500 0.031 0.000 2.117 79 R HA -0.186 4.150 4.340 -0.008 0.000 0.243 79 R C 0.836 177.180 176.300 0.073 0.000 1.143 79 R CA 1.988 58.103 56.100 0.025 0.000 0.968 79 R CB -0.105 30.201 30.300 0.011 0.000 0.863 79 R HN 0.660 nan 8.270 nan 0.000 0.444 80 E N 0.188 120.447 120.200 0.098 0.000 2.338 80 E HA -0.098 4.248 4.350 -0.008 0.000 0.197 80 E C 0.931 177.596 176.600 0.109 0.000 1.007 80 E CA 1.205 57.678 56.400 0.121 0.000 0.849 80 E CB 0.013 29.767 29.700 0.091 0.000 0.774 80 E HN 0.440 nan 8.360 nan 0.000 0.506 81 D N -0.167 120.287 120.400 0.089 0.000 2.348 81 D HA 0.009 4.645 4.640 -0.008 0.000 0.211 81 D C 0.253 176.629 176.300 0.127 0.000 0.998 81 D CA 0.344 54.397 54.000 0.089 0.000 0.873 81 D CB 0.525 41.363 40.800 0.063 0.000 0.925 81 D HN 0.116 nan 8.370 nan 0.000 0.524 82 I N 0.843 121.494 120.570 0.135 0.000 2.392 82 I HA 0.232 4.397 4.170 -0.008 0.000 0.295 82 I C -0.443 175.818 176.117 0.240 0.000 0.985 82 I CA -0.804 60.605 61.300 0.181 0.000 1.221 82 I CB 1.141 39.214 38.000 0.122 0.000 1.366 82 I HN -0.229 nan 8.210 nan 0.000 0.467 83 F N 7.833 127.873 119.950 0.149 0.000 2.403 83 F HA 0.375 4.899 4.527 -0.006 0.000 0.355 83 F C -1.028 174.901 175.800 0.214 0.000 1.119 83 F CA -0.699 57.373 58.000 0.119 0.000 1.007 83 F CB 0.843 39.842 39.000 -0.001 0.000 1.194 83 F HN 0.339 nan 8.300 nan 0.000 0.443 84 Y N 6.517 126.780 120.300 -0.061 0.000 2.352 84 Y HA 0.527 5.073 4.550 -0.006 0.000 0.339 84 Y C -1.009 174.883 175.900 -0.014 0.000 0.992 84 Y CA -1.398 56.742 58.100 0.067 0.000 1.100 84 Y CB 1.115 39.574 38.460 -0.002 0.000 1.192 84 Y HN 0.748 nan 8.280 nan 0.000 0.458 85 C N 5.929 124.832 119.300 -0.662 0.000 2.329 85 C HA 0.942 5.397 4.460 -0.008 0.000 0.329 85 C C 0.394 174.909 174.990 -0.792 0.000 1.275 85 C CA 0.127 58.887 59.018 -0.430 0.000 1.726 85 C CB -0.698 27.067 27.740 0.042 0.000 2.291 85 C HN 1.093 nan 8.230 nan 0.000 0.514 86 G N 4.267 112.916 108.800 -0.251 0.000 2.511 86 G HA2 0.707 4.663 3.960 -0.008 0.000 0.318 86 G HA3 0.707 4.663 3.960 -0.008 0.000 0.318 86 G C -1.698 173.258 174.900 0.093 0.000 1.210 86 G CA -0.541 44.598 45.100 0.066 0.000 0.969 86 G HN 0.821 nan 8.290 nan 0.000 0.484 87 K N 0.022 120.444 120.400 0.036 0.000 2.422 87 K HA 0.392 4.707 4.320 -0.008 0.000 0.251 87 K C -1.583 174.902 176.600 -0.192 0.000 0.933 87 K CA -0.898 55.279 56.287 -0.183 0.000 0.798 87 K CB 2.966 35.421 32.500 -0.075 0.000 1.238 87 K HN 0.295 nan 8.250 nan 0.000 0.428 88 L N 3.637 124.608 121.223 -0.419 0.000 2.268 88 L HA 0.268 4.604 4.340 -0.008 0.000 0.289 88 L C -0.346 176.603 176.870 0.131 0.000 1.064 88 L CA -0.204 54.545 54.840 -0.152 0.000 0.824 88 L CB 0.235 42.120 42.059 -0.290 0.000 1.202 88 L HN 0.642 nan 8.230 nan 0.000 0.433 89 W N 4.949 126.233 121.300 -0.027 0.000 2.112 89 W HA 0.180 4.835 4.660 -0.009 0.000 0.349 89 W C 1.018 177.405 176.519 -0.220 0.000 1.289 89 W CA -0.194 57.101 57.345 -0.085 0.000 1.256 89 W CB 1.199 30.617 29.460 -0.069 0.000 1.148 89 W HN 0.798 nan 8.180 nan 0.000 0.590 90 A N 1.645 123.423 122.820 -1.736 0.000 1.997 90 A HA -0.290 4.026 4.320 -0.008 0.000 0.221 90 A C 1.811 178.636 177.584 -1.265 0.000 1.172 90 A CA 2.629 53.422 52.037 -2.073 0.000 0.645 90 A CB -1.392 15.855 19.000 -2.920 0.000 0.813 90 A HN 0.723 nan 8.150 nan 0.000 0.454 91 T N -3.342 110.784 114.554 -0.713 0.000 3.160 91 T HA 0.078 4.424 4.350 -0.008 0.000 0.257 91 T C 0.496 175.134 174.700 -0.104 0.000 1.147 91 T CA 1.038 63.037 62.100 -0.168 0.000 1.064 91 T CB -0.526 68.424 68.868 0.138 0.000 0.949 91 T HN 0.527 nan 8.240 nan 0.000 0.526 92 N N -0.010 118.616 118.700 -0.124 0.000 2.365 92 N HA 0.264 4.999 4.740 -0.008 0.000 0.257 92 N C 0.559 176.144 175.510 0.126 0.000 1.287 92 N CA -0.382 52.681 53.050 0.022 0.000 0.882 92 N CB 0.244 38.782 38.487 0.086 0.000 1.250 92 N HN 0.511 nan 8.380 nan 0.000 0.507 93 H N -0.799 118.212 119.070 -0.098 0.000 2.548 93 H HA 0.122 4.673 4.556 -0.008 0.000 0.268 93 H C 0.208 175.518 175.328 -0.029 0.000 0.975 93 H CA -0.156 55.855 56.048 -0.063 0.000 1.195 93 H CB 0.672 30.387 29.762 -0.078 0.000 1.397 93 H HN 0.005 nan 8.280 nan 0.000 0.572 94 V N 3.178 123.122 119.914 0.050 0.000 2.557 94 V HA -0.095 4.020 4.120 -0.008 0.000 0.301 94 V C -1.231 174.886 176.094 0.039 0.000 1.026 94 V CA -0.535 61.775 62.300 0.017 0.000 1.137 94 V CB 1.077 32.865 31.823 -0.058 0.000 0.917 94 V HN 0.176 nan 8.190 nan 0.000 0.484 95 P HA -0.200 nan 4.420 nan 0.000 0.217 95 P C 1.365 178.678 177.300 0.022 0.000 1.162 95 P CA 1.289 64.410 63.100 0.036 0.000 0.901 95 P CB 0.232 31.956 31.700 0.040 0.000 0.793 96 E N -1.751 118.460 120.200 0.019 0.000 2.265 96 E HA -0.102 4.243 4.350 -0.008 0.000 0.196 96 E C 1.842 178.446 176.600 0.006 0.000 0.996 96 E CA 1.100 57.506 56.400 0.010 0.000 0.832 96 E CB -0.751 28.954 29.700 0.010 0.000 0.756 96 E HN 0.351 nan 8.360 nan 0.000 0.491 97 M N -0.871 118.735 119.600 0.010 0.000 2.510 97 M HA -0.002 4.473 4.480 -0.008 0.000 0.256 97 M C 1.715 178.031 176.300 0.026 0.000 1.132 97 M CA 0.182 55.488 55.300 0.010 0.000 1.105 97 M CB 0.408 33.012 32.600 0.006 0.000 1.375 97 M HN -0.017 nan 8.290 nan 0.000 0.477 98 V N 0.850 120.787 119.914 0.038 0.000 2.233 98 V HA -0.322 3.794 4.120 -0.008 0.000 0.247 98 V C 2.393 178.518 176.094 0.051 0.000 1.050 98 V CA 2.297 64.637 62.300 0.067 0.000 1.010 98 V CB -0.812 31.041 31.823 0.050 0.000 0.637 98 V HN 0.497 nan 8.190 nan 0.000 0.444 99 R N 0.540 121.043 120.500 0.005 0.000 2.073 99 R HA -0.140 4.195 4.340 -0.008 0.000 0.234 99 R C -0.028 176.245 176.300 -0.045 0.000 1.134 99 R CA 1.966 58.047 56.100 -0.031 0.000 0.952 99 R CB -1.350 28.928 30.300 -0.038 0.000 0.850 99 R HN 0.421 nan 8.270 nan 0.000 0.433 100 P HA -0.079 nan 4.420 nan 0.000 0.218 100 P C 0.745 178.010 177.300 -0.059 0.000 1.148 100 P CA 1.590 64.664 63.100 -0.044 0.000 0.822 100 P CB 0.016 31.697 31.700 -0.031 0.000 0.784 101 T N -0.286 114.249 114.554 -0.031 0.000 2.777 101 T HA -0.118 4.228 4.350 -0.008 0.000 0.266 101 T C 1.632 176.302 174.700 -0.051 0.000 1.040 101 T CA 0.908 62.989 62.100 -0.030 0.000 1.141 101 T CB -0.839 68.068 68.868 0.065 0.000 0.868 101 T HN 0.015 nan 8.240 nan 0.000 0.444 102 L N 1.517 122.686 121.223 -0.090 0.000 2.056 102 L HA 0.024 4.359 4.340 -0.008 0.000 0.207 102 L C 2.210 178.947 176.870 -0.223 0.000 1.078 102 L CA 1.743 56.383 54.840 -0.334 0.000 0.749 102 L CB -0.674 41.050 42.059 -0.559 0.000 0.901 102 L HN 0.238 nan 8.230 nan 0.000 0.433 103 E N -0.606 119.505 120.200 -0.149 0.000 2.110 103 E HA -0.274 4.072 4.350 -0.008 0.000 0.193 103 E C 2.253 178.794 176.600 -0.098 0.000 0.988 103 E CA 1.121 57.454 56.400 -0.111 0.000 0.804 103 E CB -0.229 29.422 29.700 -0.082 0.000 0.745 103 E HN 0.461 nan 8.360 nan 0.000 0.458 104 R N 0.578 121.010 120.500 -0.114 0.000 2.081 104 R HA -0.129 4.206 4.340 -0.008 0.000 0.235 104 R C 2.144 178.393 176.300 -0.085 0.000 1.131 104 R CA 1.753 57.778 56.100 -0.125 0.000 0.960 104 R CB -0.224 29.935 30.300 -0.235 0.000 0.856 104 R HN 0.045 nan 8.270 nan 0.000 0.436 105 T N 1.344 115.849 114.554 -0.082 0.000 2.788 105 T HA -0.055 4.291 4.350 -0.008 0.000 0.268 105 T C 1.708 176.398 174.700 -0.017 0.000 1.044 105 T CA 1.170 63.281 62.100 0.018 0.000 1.139 105 T CB -0.040 68.863 68.868 0.059 0.000 0.867 105 T HN 0.189 nan 8.240 nan 0.000 0.454 106 L N 0.210 121.391 121.223 -0.070 0.000 2.141 106 L HA -0.030 4.305 4.340 -0.008 0.000 0.209 106 L C 2.854 179.689 176.870 -0.058 0.000 1.094 106 L CA 1.201 55.994 54.840 -0.079 0.000 0.763 106 L CB -0.427 41.579 42.059 -0.089 0.000 0.908 106 L HN 0.150 nan 8.230 nan 0.000 0.437 107 R N -0.509 119.966 120.500 -0.041 0.000 2.075 107 R HA -0.101 4.234 4.340 -0.008 0.000 0.232 107 R C 2.289 178.586 176.300 -0.005 0.000 1.126 107 R CA 1.122 57.207 56.100 -0.025 0.000 0.963 107 R CB -0.474 29.814 30.300 -0.020 0.000 0.858 107 R HN 0.162 nan 8.270 nan 0.000 0.435 108 V N 1.675 121.606 119.914 0.029 0.000 2.287 108 V HA -0.245 3.870 4.120 -0.008 0.000 0.248 108 V C 2.244 178.352 176.094 0.023 0.000 1.053 108 V CA 1.745 64.089 62.300 0.073 0.000 1.027 108 V CB -0.362 31.567 31.823 0.177 0.000 0.646 108 V HN 0.295 nan 8.190 nan 0.000 0.447 109 L N -1.303 119.896 121.223 -0.039 0.000 2.341 109 L HA 0.008 4.344 4.340 -0.008 0.000 0.214 109 L C 1.266 178.075 176.870 -0.103 0.000 1.115 109 L CA 0.603 55.373 54.840 -0.117 0.000 0.820 109 L CB -0.328 41.601 42.059 -0.217 0.000 0.944 109 L HN 0.408 nan 8.230 nan 0.000 0.452 110 Q N 0.159 119.914 119.800 -0.075 0.000 2.487 110 Q HA -0.176 4.159 4.340 -0.008 0.000 0.279 110 Q C -0.719 175.226 176.000 -0.092 0.000 1.228 110 Q CA 0.366 56.129 55.803 -0.067 0.000 0.873 110 Q CB -1.646 27.061 28.738 -0.052 0.000 1.260 110 Q HN 0.430 nan 8.270 nan 0.000 0.471 111 L N -0.916 120.235 121.223 -0.120 0.000 2.323 111 L HA 0.373 4.709 4.340 -0.008 0.000 0.265 111 L C 1.045 177.835 176.870 -0.133 0.000 1.012 111 L CA -0.968 53.775 54.840 -0.162 0.000 0.820 111 L CB 1.127 43.036 42.059 -0.250 0.000 1.334 111 L HN -0.037 nan 8.230 nan 0.000 0.427 112 D N -0.012 120.315 120.400 -0.122 0.000 2.277 112 D HA -0.003 4.632 4.640 -0.008 0.000 0.208 112 D C -0.540 175.804 176.300 0.074 0.000 0.962 112 D CA 1.411 55.412 54.000 0.001 0.000 0.865 112 D CB 0.347 41.212 40.800 0.109 0.000 0.939 112 D HN 0.432 nan 8.370 nan 0.000 0.510 113 Y N -1.874 118.383 120.300 -0.072 0.000 2.713 113 Y HA 0.439 4.983 4.550 -0.009 0.000 0.335 113 Y C -1.112 174.746 175.900 -0.071 0.000 1.222 113 Y CA -1.694 56.353 58.100 -0.088 0.000 1.061 113 Y CB 0.841 39.246 38.460 -0.091 0.000 1.314 113 Y HN -0.242 nan 8.280 nan 0.000 0.453 114 V N -1.239 118.706 119.914 0.052 0.000 2.667 114 V HA 0.486 4.601 4.120 -0.008 0.000 0.308 114 V C -0.079 176.060 176.094 0.075 0.000 1.048 114 V CA -0.482 61.834 62.300 0.027 0.000 0.928 114 V CB 2.002 33.865 31.823 0.065 0.000 1.004 114 V HN 1.002 nan 8.190 nan 0.000 0.444 115 D N 1.321 121.641 120.400 -0.134 0.000 2.194 115 D HA 0.082 4.717 4.640 -0.008 0.000 0.204 115 D C 0.113 176.162 176.300 -0.417 0.000 0.964 115 D CA 1.443 55.211 54.000 -0.386 0.000 0.846 115 D CB 0.695 40.855 40.800 -1.067 0.000 0.962 115 D HN 0.435 nan 8.370 nan 0.000 0.490 116 L N 0.112 121.140 121.223 -0.325 0.000 2.505 116 L HA 0.325 4.660 4.340 -0.008 0.000 0.266 116 L C -1.990 174.921 176.870 0.069 0.000 0.954 116 L CA -0.872 53.920 54.840 -0.079 0.000 0.852 116 L CB 2.101 44.184 42.059 0.040 0.000 1.282 116 L HN -0.237 nan 8.230 nan 0.000 0.403 117 Y N 6.016 126.280 120.300 -0.061 0.000 2.350 117 Y HA 0.777 5.324 4.550 -0.005 0.000 0.338 117 Y C -0.616 175.277 175.900 -0.012 0.000 0.961 117 Y CA -1.273 56.801 58.100 -0.043 0.000 1.100 117 Y CB 1.504 39.930 38.460 -0.057 0.000 1.179 117 Y HN 0.616 nan 8.280 nan 0.000 0.454 118 I N 3.788 124.211 120.570 -0.246 0.000 2.828 118 I HA 0.572 4.738 4.170 -0.008 0.000 0.302 118 I C -1.135 174.830 176.117 -0.253 0.000 1.101 118 I CA -1.216 59.985 61.300 -0.164 0.000 1.031 118 I CB 2.516 40.492 38.000 -0.041 0.000 1.231 118 I HN 0.456 nan 8.210 nan 0.000 0.427 119 I N 3.404 123.889 120.570 -0.142 0.000 2.505 119 I HA 0.045 4.210 4.170 -0.008 0.000 0.287 119 I C 1.324 177.461 176.117 0.032 0.000 1.104 119 I CA 0.337 61.586 61.300 -0.085 0.000 1.387 119 I CB 0.837 38.820 38.000 -0.029 0.000 1.404 119 I HN 0.846 nan 8.210 nan 0.000 0.528 120 E N 5.256 125.504 120.200 0.079 0.000 2.110 120 E HA -0.131 4.215 4.350 -0.008 0.000 0.193 120 E C 0.121 176.835 176.600 0.190 0.000 0.988 120 E CA 0.947 57.450 56.400 0.172 0.000 0.804 120 E CB 0.422 30.320 29.700 0.331 0.000 0.745 120 E HN 0.584 nan 8.360 nan 0.000 0.458 121 V N -4.672 115.297 119.914 0.090 0.000 3.178 121 V HA 0.319 4.435 4.120 -0.008 0.000 0.302 121 V C -2.455 173.606 176.094 -0.054 0.000 1.262 121 V CA -1.453 60.821 62.300 -0.044 0.000 1.030 121 V CB 1.900 33.494 31.823 -0.382 0.000 1.074 121 V HN -0.164 nan 8.190 nan 0.000 0.438 122 P HA 0.106 nan 4.420 nan 0.000 0.236 122 P C 0.425 177.473 177.300 -0.421 0.000 1.177 122 P CA 0.519 63.269 63.100 -0.582 0.000 0.773 122 P CB 0.276 31.341 31.700 -1.059 0.000 0.878 123 M N 0.451 119.688 119.600 -0.605 0.000 2.180 123 M HA 0.434 4.909 4.480 -0.008 0.000 0.358 123 M C 0.298 176.109 176.300 -0.815 0.000 1.233 123 M CA -0.620 54.106 55.300 -0.956 0.000 1.114 123 M CB 1.503 33.176 32.600 -1.544 0.000 1.594 123 M HN -0.161 nan 8.290 nan 0.000 0.467 124 A N 4.730 127.365 122.820 -0.308 0.000 2.290 124 A HA 0.743 5.058 4.320 -0.008 0.000 0.310 124 A C -0.899 176.791 177.584 0.177 0.000 1.202 124 A CA -0.464 51.461 52.037 -0.185 0.000 0.837 124 A CB 0.331 19.443 19.000 0.185 0.000 1.139 124 A HN 0.847 nan 8.150 nan 0.000 0.509 125 F N 0.900 120.681 119.950 -0.283 0.000 2.509 125 F HA 0.389 4.912 4.527 -0.008 0.000 0.334 125 F C 0.911 176.733 175.800 0.037 0.000 1.060 125 F CA -1.197 56.784 58.000 -0.033 0.000 0.997 125 F CB 1.476 40.389 39.000 -0.145 0.000 1.271 125 F HN 0.535 nan 8.300 nan 0.000 0.488 126 K N 2.509 123.100 120.400 0.318 0.000 2.484 126 K HA 0.119 4.434 4.320 -0.008 0.000 0.280 126 K C -2.514 174.145 176.600 0.099 0.000 1.013 126 K CA -1.216 55.187 56.287 0.193 0.000 1.029 126 K CB 0.507 33.101 32.500 0.157 0.000 0.902 126 K HN 0.095 nan 8.250 nan 0.000 0.481 127 P HA 0.128 nan 4.420 nan 0.000 0.268 127 P C -0.525 176.796 177.300 0.034 0.000 1.208 127 P CA 0.017 63.102 63.100 -0.025 0.000 0.777 127 P CB 0.898 32.542 31.700 -0.093 0.000 0.875 128 G N 1.087 109.913 108.800 0.043 0.000 2.361 128 G HA2 -0.001 3.954 3.960 -0.008 0.000 0.305 128 G HA3 -0.001 3.954 3.960 -0.008 0.000 0.305 128 G C -0.308 174.636 174.900 0.073 0.000 1.367 128 G CA -0.542 44.592 45.100 0.056 0.000 0.951 128 G HN 0.294 nan 8.290 nan 0.000 0.615 129 D N -0.191 120.250 120.400 0.068 0.000 2.149 129 D HA 0.065 4.700 4.640 -0.008 0.000 0.201 129 D C 1.225 177.585 176.300 0.101 0.000 0.972 129 D CA 1.310 55.358 54.000 0.080 0.000 0.835 129 D CB 0.076 40.916 40.800 0.066 0.000 0.966 129 D HN 0.547 nan 8.370 nan 0.000 0.476 130 E N 0.946 121.204 120.200 0.098 0.000 2.417 130 E HA -0.027 4.318 4.350 -0.008 0.000 0.261 130 E C 1.277 177.967 176.600 0.150 0.000 1.000 130 E CA -0.033 56.431 56.400 0.107 0.000 0.919 130 E CB 0.287 30.052 29.700 0.108 0.000 0.955 130 E HN 0.333 nan 8.360 nan 0.000 0.455 131 I N 1.823 122.427 120.570 0.057 0.000 2.876 131 I HA 0.041 4.207 4.170 -0.008 0.000 0.264 131 I C -0.059 176.198 176.117 0.233 0.000 1.204 131 I CA 0.444 61.765 61.300 0.034 0.000 1.485 131 I CB -0.032 37.666 38.000 -0.503 0.000 1.103 131 I HN 0.369 nan 8.210 nan 0.000 0.446 132 Y N 3.986 124.587 120.300 0.502 0.000 2.562 132 Y HA 0.481 5.028 4.550 -0.006 0.000 0.363 132 Y C -2.388 173.677 175.900 0.275 0.000 0.991 132 Y CA -2.649 55.839 58.100 0.647 0.000 1.121 132 Y CB 0.501 39.311 38.460 0.583 0.000 1.159 132 Y HN 0.024 nan 8.280 nan 0.000 0.651 133 P HA 0.206 nan 4.420 nan 0.000 0.271 133 P C -0.530 176.731 177.300 -0.064 0.000 1.220 133 P CA 0.072 63.250 63.100 0.130 0.000 0.768 133 P CB 1.187 32.984 31.700 0.161 0.000 0.848 134 R N 1.699 122.098 120.500 -0.169 0.000 2.707 134 R HA 0.314 4.650 4.340 -0.008 0.000 0.272 134 R C -0.275 175.924 176.300 -0.169 0.000 1.011 134 R CA -0.799 55.127 56.100 -0.291 0.000 0.893 134 R CB 1.481 31.456 30.300 -0.541 0.000 1.233 134 R HN 0.467 nan 8.270 nan 0.000 0.464 135 D N 0.335 120.643 120.400 -0.153 0.000 2.447 135 D HA -0.052 4.583 4.640 -0.008 0.000 0.265 135 D C 1.026 177.271 176.300 -0.091 0.000 1.250 135 D CA -0.445 53.497 54.000 -0.097 0.000 1.046 135 D CB 0.403 41.156 40.800 -0.079 0.000 1.095 135 D HN 0.578 nan 8.370 nan 0.000 0.555 136 E N -0.182 119.981 120.200 -0.062 0.000 2.267 136 E HA -0.255 4.091 4.350 -0.008 0.000 0.197 136 E C 0.207 176.774 176.600 -0.056 0.000 0.998 136 E CA 0.994 57.363 56.400 -0.051 0.000 0.830 136 E CB -0.533 29.147 29.700 -0.035 0.000 0.751 136 E HN 0.394 nan 8.360 nan 0.000 0.491 137 N N 0.487 119.149 118.700 -0.064 0.000 2.268 137 N HA 0.100 4.836 4.740 -0.008 0.000 0.204 137 N C 0.907 176.368 175.510 -0.081 0.000 1.124 137 N CA 0.750 53.765 53.050 -0.058 0.000 0.838 137 N CB 1.049 39.509 38.487 -0.045 0.000 0.994 137 N HN 0.435 nan 8.380 nan 0.000 0.489 138 G N 1.334 110.059 108.800 -0.125 0.000 2.162 138 G HA2 -0.336 3.620 3.960 -0.008 0.000 0.260 138 G HA3 -0.336 3.620 3.960 -0.008 0.000 0.260 138 G C 0.183 174.931 174.900 -0.254 0.000 0.976 138 G CA 0.281 45.263 45.100 -0.197 0.000 0.655 138 G HN 0.431 nan 8.290 nan 0.000 0.533 139 K N 0.140 120.433 120.400 -0.178 0.000 2.339 139 K HA 0.317 4.632 4.320 -0.008 0.000 0.286 139 K C 0.216 176.683 176.600 -0.222 0.000 1.050 139 K CA -0.882 55.321 56.287 -0.139 0.000 0.956 139 K CB 0.158 32.603 32.500 -0.092 0.000 0.990 139 K HN 0.198 nan 8.250 nan 0.000 0.475 140 W N 5.192 126.374 121.300 -0.196 0.000 2.322 140 W HA 0.071 4.726 4.660 -0.008 0.000 0.328 140 W C -0.135 175.996 176.519 -0.647 0.000 1.395 140 W CA -0.271 56.876 57.345 -0.329 0.000 1.267 140 W CB 0.250 29.579 29.460 -0.219 0.000 1.259 140 W HN 0.347 nan 8.180 nan 0.000 0.560 141 L N 5.647 126.734 121.223 -0.226 0.000 2.260 141 L HA 0.328 4.664 4.340 -0.008 0.000 0.289 141 L C -0.107 176.730 176.870 -0.054 0.000 1.057 141 L CA -0.604 54.127 54.840 -0.182 0.000 0.811 141 L CB -0.182 41.850 42.059 -0.045 0.000 1.184 141 L HN 0.452 nan 8.230 nan 0.000 0.429 142 Y N 1.590 121.908 120.300 0.030 0.000 2.618 142 Y HA 0.510 5.055 4.550 -0.008 0.000 0.326 142 Y C 0.217 176.219 175.900 0.169 0.000 1.168 142 Y CA -1.089 57.071 58.100 0.100 0.000 1.269 142 Y CB 1.766 40.237 38.460 0.019 0.000 1.388 142 Y HN 0.465 nan 8.280 nan 0.000 0.528 143 H N 0.548 119.793 119.070 0.293 0.000 2.980 143 H HA 0.220 4.772 4.556 -0.007 0.000 0.367 143 H C -1.392 174.008 175.328 0.121 0.000 1.206 143 H CA -1.046 55.098 56.048 0.160 0.000 1.126 143 H CB 2.345 32.188 29.762 0.135 0.000 1.838 143 H HN 0.596 nan 8.280 nan 0.000 0.552 144 K N 2.240 122.411 120.400 -0.382 0.000 2.402 144 K HA 0.098 4.413 4.320 -0.008 0.000 0.285 144 K C -0.466 176.169 176.600 0.058 0.000 1.054 144 K CA -0.000 56.193 56.287 -0.156 0.000 1.001 144 K CB 0.350 32.715 32.500 -0.224 0.000 0.946 144 K HN 0.369 nan 8.250 nan 0.000 0.473 145 S N 3.485 119.244 115.700 0.097 0.000 2.564 145 S HA 0.063 4.529 4.470 -0.008 0.000 0.278 145 S C 0.017 174.667 174.600 0.084 0.000 1.333 145 S CA -0.478 57.801 58.200 0.133 0.000 1.048 145 S CB 0.435 63.705 63.200 0.116 0.000 0.900 145 S HN 0.674 nan 8.310 nan 0.000 0.505 146 N N 3.192 121.949 118.700 0.096 0.000 2.716 146 N HA 0.184 4.919 4.740 -0.008 0.000 0.245 146 N C 0.609 176.160 175.510 0.069 0.000 1.495 146 N CA -0.176 52.917 53.050 0.072 0.000 0.759 146 N CB -0.062 38.477 38.487 0.086 0.000 1.261 146 N HN 0.482 nan 8.380 nan 0.000 0.515 147 L N -0.203 121.048 121.223 0.046 0.000 2.051 147 L HA -0.265 4.070 4.340 -0.008 0.000 0.214 147 L C 2.085 179.030 176.870 0.125 0.000 1.076 147 L CA 1.464 56.344 54.840 0.067 0.000 0.758 147 L CB -0.483 41.599 42.059 0.038 0.000 0.890 147 L HN 0.460 nan 8.230 nan 0.000 0.433 148 C N -0.319 119.040 119.300 0.098 0.000 2.432 148 C HA -0.150 4.305 4.460 -0.008 0.000 0.277 148 C C 3.163 178.250 174.990 0.163 0.000 1.249 148 C CA 0.741 59.838 59.018 0.132 0.000 1.725 148 C CB -1.114 26.675 27.740 0.081 0.000 2.028 148 C HN 0.636 nan 8.230 nan 0.000 0.477 149 A N 0.016 122.904 122.820 0.114 0.000 1.930 149 A HA -0.145 4.170 4.320 -0.008 0.000 0.217 149 A C 2.177 179.819 177.584 0.098 0.000 1.175 149 A CA 2.363 54.459 52.037 0.097 0.000 0.627 149 A CB -0.964 18.083 19.000 0.079 0.000 0.815 149 A HN 0.575 nan 8.150 nan 0.000 0.443 150 T N -1.495 113.120 114.554 0.103 0.000 2.777 150 T HA -0.162 4.183 4.350 -0.008 0.000 0.266 150 T C 1.613 176.377 174.700 0.108 0.000 1.040 150 T CA 0.990 63.131 62.100 0.068 0.000 1.141 150 T CB -0.321 68.539 68.868 -0.013 0.000 0.868 150 T HN 0.690 nan 8.240 nan 0.000 0.444 151 W N 2.147 123.436 121.300 -0.017 0.000 2.358 151 W HA -0.134 4.523 4.660 -0.005 0.000 0.303 151 W C 1.886 178.417 176.519 0.020 0.000 1.208 151 W CA 1.209 58.552 57.345 -0.004 0.000 1.274 151 W CB -0.087 29.378 29.460 0.009 0.000 1.138 151 W HN 0.425 nan 8.180 nan 0.000 0.515 152 E N 0.209 120.458 120.200 0.083 0.000 2.085 152 E HA -0.210 4.135 4.350 -0.008 0.000 0.194 152 E C 2.352 178.905 176.600 -0.079 0.000 0.994 152 E CA 1.442 57.838 56.400 -0.007 0.000 0.801 152 E CB -0.430 29.301 29.700 0.052 0.000 0.743 152 E HN 0.230 nan 8.360 nan 0.000 0.453 153 A N 1.021 123.809 122.820 -0.054 0.000 1.933 153 A HA -0.174 4.142 4.320 -0.008 0.000 0.218 153 A C 2.131 179.646 177.584 -0.115 0.000 1.175 153 A CA 1.145 53.148 52.037 -0.056 0.000 0.628 153 A CB -0.258 18.732 19.000 -0.016 0.000 0.814 153 A HN 0.122 nan 8.150 nan 0.000 0.444 154 M N -0.365 119.107 119.600 -0.213 0.000 2.132 154 M HA -0.128 4.347 4.480 -0.008 0.000 0.263 154 M C 1.909 177.984 176.300 -0.376 0.000 1.065 154 M CA 1.475 56.587 55.300 -0.313 0.000 1.122 154 M CB -1.395 30.866 32.600 -0.565 0.000 1.365 154 M HN 0.537 nan 8.290 nan 0.000 0.411 155 E N 0.397 120.333 120.200 -0.440 0.000 2.110 155 E HA -0.133 4.212 4.350 -0.008 0.000 0.193 155 E C 2.075 178.621 176.600 -0.090 0.000 0.988 155 E CA 1.249 57.520 56.400 -0.216 0.000 0.804 155 E CB -0.155 29.492 29.700 -0.087 0.000 0.745 155 E HN 0.501 nan 8.360 nan 0.000 0.458 156 A N 0.823 123.587 122.820 -0.092 0.000 1.933 156 A HA -0.201 4.115 4.320 -0.008 0.000 0.218 156 A C 2.405 179.943 177.584 -0.077 0.000 1.175 156 A CA 1.171 53.175 52.037 -0.056 0.000 0.628 156 A CB -0.822 18.150 19.000 -0.046 0.000 0.814 156 A HN 0.357 nan 8.150 nan 0.000 0.444 157 C N -0.779 118.456 119.300 -0.108 0.000 2.429 157 C HA -0.064 4.392 4.460 -0.008 0.000 0.277 157 C C 2.709 177.616 174.990 -0.138 0.000 1.262 157 C CA 1.387 60.336 59.018 -0.115 0.000 1.733 157 C CB -0.977 26.694 27.740 -0.115 0.000 2.010 157 C HN 0.778 nan 8.230 nan 0.000 0.483 158 K N 0.996 121.281 120.400 -0.192 0.000 2.057 158 K HA -0.159 4.157 4.320 -0.008 0.000 0.207 158 K C 1.391 177.883 176.600 -0.180 0.000 1.049 158 K CA 1.931 58.068 56.287 -0.251 0.000 0.931 158 K CB -0.259 31.945 32.500 -0.492 0.000 0.714 158 K HN 0.382 nan 8.250 nan 0.000 0.440 159 D N 0.348 120.688 120.400 -0.102 0.000 2.264 159 D HA -0.104 4.532 4.640 -0.008 0.000 0.208 159 D C 1.362 177.633 176.300 -0.049 0.000 0.966 159 D CA 1.119 55.102 54.000 -0.029 0.000 0.864 159 D CB 0.052 40.871 40.800 0.030 0.000 0.933 159 D HN 0.404 nan 8.370 nan 0.000 0.499 160 A N -0.130 122.651 122.820 -0.065 0.000 2.251 160 A HA 0.407 4.722 4.320 -0.008 0.000 0.209 160 A C 1.818 179.360 177.584 -0.069 0.000 1.187 160 A CA 0.876 52.878 52.037 -0.059 0.000 0.823 160 A CB -0.214 18.752 19.000 -0.058 0.000 0.846 160 A HN 0.213 nan 8.150 nan 0.000 0.486 161 G N -0.805 107.940 108.800 -0.092 0.000 2.155 161 G HA2 -0.278 3.678 3.960 -0.008 0.000 0.257 161 G HA3 -0.278 3.678 3.960 -0.008 0.000 0.257 161 G C 0.729 175.575 174.900 -0.091 0.000 0.983 161 G CA 0.578 45.610 45.100 -0.112 0.000 0.676 161 G HN 0.504 nan 8.290 nan 0.000 0.528 162 L N -0.766 120.410 121.223 -0.078 0.000 2.554 162 L HA 0.457 4.792 4.340 -0.008 0.000 0.226 162 L C 1.002 177.848 176.870 -0.040 0.000 1.137 162 L CA 0.672 55.482 54.840 -0.051 0.000 0.863 162 L CB 0.382 42.381 42.059 -0.099 0.000 0.985 162 L HN 0.309 nan 8.230 nan 0.000 0.451 163 V N -0.755 119.114 119.914 -0.074 0.000 2.924 163 V HA 0.214 4.330 4.120 -0.008 0.000 0.300 163 V C 0.062 176.088 176.094 -0.113 0.000 1.227 163 V CA -0.693 61.573 62.300 -0.057 0.000 0.954 163 V CB 2.158 33.931 31.823 -0.084 0.000 1.055 163 V HN -0.049 nan 8.190 nan 0.000 0.429 164 K N 2.582 122.927 120.400 -0.092 0.000 2.076 164 K HA 0.293 4.609 4.320 -0.008 0.000 0.204 164 K C 0.556 177.094 176.600 -0.103 0.000 1.051 164 K CA 0.856 57.062 56.287 -0.134 0.000 0.949 164 K CB 0.024 32.452 32.500 -0.121 0.000 0.726 164 K HN 0.651 nan 8.250 nan 0.000 0.443 165 S N 0.265 115.927 115.700 -0.063 0.000 2.548 165 S HA 0.572 5.037 4.470 -0.008 0.000 0.286 165 S C -0.489 174.114 174.600 0.005 0.000 1.098 165 S CA -0.826 57.367 58.200 -0.011 0.000 0.930 165 S CB 2.098 65.344 63.200 0.078 0.000 1.070 165 S HN 0.006 nan 8.310 nan 0.000 0.480 166 L N 1.551 122.792 121.223 0.029 0.000 2.334 166 L HA 0.933 5.268 4.340 -0.008 0.000 0.273 166 L C 0.593 177.610 176.870 0.246 0.000 1.013 166 L CA -0.485 54.388 54.840 0.056 0.000 0.816 166 L CB 1.931 43.884 42.059 -0.177 0.000 1.278 166 L HN 0.862 nan 8.230 nan 0.000 0.431 167 G N 0.653 109.602 108.800 0.249 0.000 2.682 167 G HA2 0.699 4.654 3.960 -0.008 0.000 0.303 167 G HA3 0.699 4.654 3.960 -0.008 0.000 0.303 167 G C -1.384 173.546 174.900 0.051 0.000 1.341 167 G CA -0.173 45.035 45.100 0.181 0.000 0.784 167 G HN 0.593 nan 8.290 nan 0.000 0.497 168 V N -3.395 116.421 119.914 -0.163 0.000 3.156 168 V HA 0.975 5.090 4.120 -0.008 0.000 0.310 168 V C -0.416 175.568 176.094 -0.184 0.000 1.234 168 V CA -0.604 61.433 62.300 -0.439 0.000 1.065 168 V CB 1.389 32.393 31.823 -1.366 0.000 1.088 168 V HN 1.494 nan 8.190 nan 0.000 0.451 169 S N 0.788 116.450 115.700 -0.064 0.000 2.543 169 S HA 0.529 4.995 4.470 -0.008 0.000 0.271 169 S C -0.299 174.557 174.600 0.426 0.000 1.148 169 S CA 0.001 58.331 58.200 0.218 0.000 0.914 169 S CB 0.916 64.248 63.200 0.220 0.000 1.096 169 S HN 1.299 nan 8.310 nan 0.000 0.471 170 N N 1.145 120.111 118.700 0.443 0.000 2.741 170 N HA -0.148 4.587 4.740 -0.008 0.000 0.250 170 N C -1.212 174.495 175.510 0.329 0.000 1.115 170 N CA 0.886 54.189 53.050 0.421 0.000 0.724 170 N CB -1.341 37.332 38.487 0.310 0.000 1.090 170 N HN 0.448 nan 8.380 nan 0.000 0.558 171 F N 1.561 121.553 119.950 0.071 0.000 2.404 171 F HA 0.321 4.844 4.527 -0.008 0.000 0.339 171 F C 1.307 177.126 175.800 0.033 0.000 1.105 171 F CA -1.035 56.965 58.000 0.001 0.000 1.087 171 F CB 0.877 39.866 39.000 -0.019 0.000 1.143 171 F HN 0.074 nan 8.300 nan 0.000 0.491 172 N N 1.702 120.437 118.700 0.058 0.000 2.491 172 N HA 0.305 5.041 4.740 -0.008 0.000 0.279 172 N C 1.011 176.474 175.510 -0.078 0.000 1.236 172 N CA -0.769 52.291 53.050 0.017 0.000 0.982 172 N CB 0.421 38.873 38.487 -0.058 0.000 1.194 172 N HN 0.560 nan 8.380 nan 0.000 0.582 173 R N -0.114 120.223 120.500 -0.271 0.000 2.094 173 R HA -0.209 4.126 4.340 -0.008 0.000 0.239 173 R C 2.095 178.151 176.300 -0.406 0.000 1.137 173 R CA 1.760 57.508 56.100 -0.587 0.000 0.943 173 R CB -0.291 29.416 30.300 -0.989 0.000 0.850 173 R HN 0.742 nan 8.270 nan 0.000 0.433 174 R N 0.425 120.730 120.500 -0.324 0.000 2.094 174 R HA -0.232 4.103 4.340 -0.008 0.000 0.239 174 R C 2.265 178.479 176.300 -0.142 0.000 1.137 174 R CA 2.443 58.416 56.100 -0.212 0.000 0.943 174 R CB -0.325 29.867 30.300 -0.179 0.000 0.850 174 R HN 0.493 nan 8.270 nan 0.000 0.433 175 Q N 0.232 119.946 119.800 -0.144 0.000 2.170 175 Q HA -0.129 4.207 4.340 -0.008 0.000 0.203 175 Q C 2.307 178.349 176.000 0.070 0.000 0.976 175 Q CA 1.570 57.297 55.803 -0.127 0.000 0.858 175 Q CB -0.074 28.431 28.738 -0.389 0.000 0.907 175 Q HN 0.429 nan 8.270 nan 0.000 0.433 176 L N 0.531 121.821 121.223 0.112 0.000 2.056 176 L HA -0.174 4.161 4.340 -0.008 0.000 0.207 176 L C 2.109 178.983 176.870 0.006 0.000 1.078 176 L CA 1.166 56.076 54.840 0.118 0.000 0.749 176 L CB -0.306 41.885 42.059 0.221 0.000 0.901 176 L HN 0.257 nan 8.230 nan 0.000 0.433 177 E N 0.099 120.299 120.200 0.001 0.000 2.204 177 E HA -0.180 4.166 4.350 -0.008 0.000 0.194 177 E C 2.335 178.910 176.600 -0.041 0.000 0.989 177 E CA 0.757 57.149 56.400 -0.013 0.000 0.824 177 E CB -0.061 29.640 29.700 0.001 0.000 0.756 177 E HN 0.484 nan 8.360 nan 0.000 0.477 178 L N 0.651 121.845 121.223 -0.048 0.000 2.042 178 L HA -0.206 4.130 4.340 -0.008 0.000 0.210 178 L C 2.400 179.230 176.870 -0.066 0.000 1.076 178 L CA 1.133 55.945 54.840 -0.046 0.000 0.749 178 L CB -0.322 41.711 42.059 -0.045 0.000 0.893 178 L HN 0.176 nan 8.230 nan 0.000 0.432 179 I N -0.733 119.763 120.570 -0.123 0.000 2.333 179 I HA -0.238 3.928 4.170 -0.008 0.000 0.246 179 I C 2.337 178.327 176.117 -0.213 0.000 1.106 179 I CA 0.872 62.020 61.300 -0.253 0.000 1.411 179 I CB -0.114 37.551 38.000 -0.558 0.000 1.082 179 I HN 0.187 nan 8.210 nan 0.000 0.420 180 L N 0.845 121.965 121.223 -0.171 0.000 2.191 180 L HA -0.187 4.149 4.340 -0.008 0.000 0.212 180 L C 1.552 178.395 176.870 -0.045 0.000 1.103 180 L CA 1.158 55.929 54.840 -0.114 0.000 0.769 180 L CB -0.477 41.502 42.059 -0.133 0.000 0.908 180 L HN 0.373 nan 8.230 nan 0.000 0.438 181 N N -0.542 118.138 118.700 -0.034 0.000 2.236 181 N HA 0.007 4.742 4.740 -0.008 0.000 0.196 181 N C 0.429 175.939 175.510 0.000 0.000 1.114 181 N CA 0.090 53.138 53.050 -0.004 0.000 0.859 181 N CB 0.299 38.788 38.487 0.005 0.000 0.982 181 N HN 0.263 nan 8.380 nan 0.000 0.493 182 K N 2.515 122.911 120.400 -0.008 0.000 2.489 182 K HA 0.090 4.405 4.320 -0.008 0.000 0.278 182 K C -2.452 174.167 176.600 0.031 0.000 1.000 182 K CA -0.960 55.336 56.287 0.016 0.000 1.012 182 K CB 0.469 32.986 32.500 0.029 0.000 0.903 182 K HN -0.145 nan 8.250 nan 0.000 0.485 183 P HA 0.093 nan 4.420 nan 0.000 0.275 183 P C -0.032 177.292 177.300 0.039 0.000 1.227 183 P CA 0.364 63.482 63.100 0.030 0.000 0.781 183 P CB 0.940 32.655 31.700 0.025 0.000 0.906 184 G N 1.574 110.392 108.800 0.030 0.000 2.168 184 G HA2 -0.283 3.673 3.960 -0.008 0.000 0.263 184 G HA3 -0.283 3.673 3.960 -0.008 0.000 0.263 184 G C 0.052 174.975 174.900 0.040 0.000 0.977 184 G CA -0.164 44.952 45.100 0.028 0.000 0.659 184 G HN 0.601 nan 8.290 nan 0.000 0.533 185 L N 0.346 121.604 121.223 0.059 0.000 2.667 185 L HA 0.377 4.712 4.340 -0.008 0.000 0.278 185 L C 1.444 178.339 176.870 0.041 0.000 1.217 185 L CA 1.895 56.794 54.840 0.099 0.000 0.935 185 L CB 0.552 42.662 42.059 0.085 0.000 1.193 185 L HN 0.311 nan 8.230 nan 0.000 0.493 186 K N 3.114 123.522 120.400 0.013 0.000 2.306 186 K HA 0.150 4.465 4.320 -0.008 0.000 0.200 186 K C -0.276 176.105 176.600 -0.364 0.000 1.083 186 K CA 0.077 56.230 56.287 -0.224 0.000 0.959 186 K CB 0.292 32.583 32.500 -0.349 0.000 0.994 186 K HN 0.699 nan 8.250 nan 0.000 0.492 187 H N 1.355 120.535 119.070 0.183 0.000 2.860 187 H HA 0.169 4.720 4.556 -0.007 0.000 0.312 187 H C -1.144 174.444 175.328 0.433 0.000 0.995 187 H CA -0.615 55.558 56.048 0.208 0.000 1.311 187 H CB 1.488 31.297 29.762 0.078 0.000 1.478 187 H HN 0.069 nan 8.280 nan 0.000 0.508 188 K N 4.005 124.620 120.400 0.357 0.000 2.295 188 K HA 0.210 4.526 4.320 -0.008 0.000 0.270 188 K C -2.507 174.266 176.600 0.288 0.000 1.011 188 K CA -1.419 55.012 56.287 0.240 0.000 0.953 188 K CB 0.458 33.020 32.500 0.104 0.000 0.956 188 K HN 0.182 nan 8.250 nan 0.000 0.477 189 P HA -0.081 nan 4.420 nan 0.000 0.267 189 P C 0.182 177.528 177.300 0.077 0.000 1.205 189 P CA -0.209 62.935 63.100 0.073 0.000 0.765 189 P CB 0.839 32.361 31.700 -0.296 0.000 0.828 190 V N 0.745 120.734 119.914 0.125 0.000 3.590 190 V HA 0.213 4.328 4.120 -0.008 0.000 0.265 190 V C 0.538 176.673 176.094 0.068 0.000 1.239 190 V CA 0.712 63.066 62.300 0.090 0.000 1.117 190 V CB 0.045 31.933 31.823 0.108 0.000 0.818 190 V HN 0.496 nan 8.190 nan 0.000 0.451 191 S N 0.772 116.511 115.700 0.066 0.000 2.541 191 S HA 0.636 5.101 4.470 -0.008 0.000 0.271 191 S C -1.545 173.072 174.600 0.028 0.000 1.133 191 S CA -0.580 57.656 58.200 0.060 0.000 0.876 191 S CB 1.866 65.125 63.200 0.098 0.000 1.105 191 S HN 0.536 nan 8.310 nan 0.000 0.470 192 N N 2.541 121.271 118.700 0.051 0.000 2.519 192 N HA 0.250 4.986 4.740 -0.008 0.000 0.286 192 N C -1.387 174.198 175.510 0.125 0.000 1.079 192 N CA -0.290 52.793 53.050 0.055 0.000 0.878 192 N CB 1.752 40.282 38.487 0.072 0.000 1.375 192 N HN 0.720 nan 8.380 nan 0.000 0.514 193 Q N 3.117 123.020 119.800 0.171 0.000 2.349 193 Q HA 0.500 4.835 4.340 -0.008 0.000 0.254 193 Q C -0.677 175.532 176.000 0.349 0.000 0.980 193 Q CA -0.535 55.428 55.803 0.266 0.000 0.924 193 Q CB 0.599 29.524 28.738 0.311 0.000 1.209 193 Q HN 0.514 nan 8.270 nan 0.000 0.445 194 V N 0.345 120.363 119.914 0.174 0.000 3.130 194 V HA 0.502 4.617 4.120 -0.008 0.000 0.310 194 V C -0.560 175.123 176.094 -0.684 0.000 1.158 194 V CA -1.272 60.978 62.300 -0.083 0.000 1.029 194 V CB 1.740 33.595 31.823 0.054 0.000 1.057 194 V HN 0.812 nan 8.190 nan 0.000 0.436 195 E N 0.371 119.911 120.200 -1.099 0.000 2.366 195 E HA 0.360 4.705 4.350 -0.008 0.000 0.266 195 E C -1.021 175.420 176.600 -0.265 0.000 1.015 195 E CA -0.051 55.830 56.400 -0.865 0.000 0.906 195 E CB 0.704 30.084 29.700 -0.534 0.000 0.979 195 E HN 0.949 nan 8.360 nan 0.000 0.443 196 C N 5.858 125.076 119.300 -0.137 0.000 2.752 196 C HA 0.618 5.073 4.460 -0.008 0.000 0.360 196 C C -1.702 173.301 174.990 0.022 0.000 1.081 196 C CA -0.329 58.634 59.018 -0.092 0.000 1.272 196 C CB 0.173 27.897 27.740 -0.026 0.000 1.754 196 C HN 1.063 nan 8.230 nan 0.000 0.483 197 H N 2.318 121.509 119.070 0.202 0.000 2.904 197 H HA 0.440 4.991 4.556 -0.008 0.000 0.290 197 H C -2.937 172.505 175.328 0.190 0.000 1.437 197 H CA -1.165 55.002 56.048 0.198 0.000 1.147 197 H CB -0.153 29.702 29.762 0.155 0.000 1.824 197 H HN 0.074 nan 8.280 nan 0.000 0.505 198 P HA -0.183 nan 4.420 nan 0.000 0.218 198 P C 0.492 177.977 177.300 0.308 0.000 1.146 198 P CA 1.596 64.743 63.100 0.078 0.000 0.820 198 P CB 0.003 31.627 31.700 -0.127 0.000 0.778 199 Y N -3.457 117.078 120.300 0.393 0.000 2.500 199 Y HA 0.287 4.833 4.550 -0.007 0.000 0.270 199 Y C 0.777 176.789 175.900 0.188 0.000 1.134 199 Y CA -0.356 57.894 58.100 0.250 0.000 1.293 199 Y CB -0.280 38.314 38.460 0.224 0.000 1.063 199 Y HN -0.101 nan 8.280 nan 0.000 0.534 200 F N 0.679 120.605 119.950 -0.040 0.000 2.971 200 F HA 0.198 4.721 4.527 -0.008 0.000 0.373 200 F C 1.055 176.697 175.800 -0.265 0.000 1.288 200 F CA -0.797 57.051 58.000 -0.254 0.000 1.204 200 F CB 0.248 38.997 39.000 -0.420 0.000 1.852 200 F HN -0.119 nan 8.300 nan 0.000 0.624 201 T N -1.477 112.929 114.554 -0.248 0.000 3.113 201 T HA -0.070 4.275 4.350 -0.008 0.000 0.263 201 T C 0.700 175.283 174.700 -0.196 0.000 1.143 201 T CA 0.646 62.681 62.100 -0.110 0.000 1.090 201 T CB -0.189 68.691 68.868 0.020 0.000 0.922 201 T HN 0.533 nan 8.240 nan 0.000 0.521 202 Q N 0.033 119.578 119.800 -0.426 0.000 2.463 202 Q HA -0.123 4.213 4.340 -0.008 0.000 0.299 202 Q C -1.849 174.027 176.000 -0.207 0.000 1.353 202 Q CA 0.795 56.410 55.803 -0.314 0.000 0.828 202 Q CB -1.985 26.675 28.738 -0.131 0.000 1.157 202 Q HN 0.468 nan 8.270 nan 0.000 0.436 203 P HA -0.207 nan 4.420 nan 0.000 0.212 203 P C 1.307 178.481 177.300 -0.210 0.000 1.178 203 P CA 1.469 64.462 63.100 -0.178 0.000 0.915 203 P CB 0.083 31.677 31.700 -0.176 0.000 0.788 204 K N -1.195 118.997 120.400 -0.346 0.000 2.057 204 K HA -0.090 4.225 4.320 -0.008 0.000 0.206 204 K C 2.063 178.400 176.600 -0.439 0.000 1.050 204 K CA 0.919 56.849 56.287 -0.595 0.000 0.935 204 K CB -0.877 30.867 32.500 -1.260 0.000 0.715 204 K HN 0.025 nan 8.250 nan 0.000 0.439 205 L N 1.404 122.508 121.223 -0.198 0.000 2.056 205 L HA -0.119 4.217 4.340 -0.008 0.000 0.207 205 L C 2.066 179.035 176.870 0.165 0.000 1.078 205 L CA 1.236 56.175 54.840 0.164 0.000 0.749 205 L CB -0.457 41.725 42.059 0.205 0.000 0.901 205 L HN 0.082 nan 8.230 nan 0.000 0.433 206 L N -0.047 121.199 121.223 0.038 0.000 2.017 206 L HA -0.233 4.102 4.340 -0.008 0.000 0.208 206 L C 2.579 179.471 176.870 0.036 0.000 1.073 206 L CA 2.153 57.009 54.840 0.027 0.000 0.745 206 L CB -0.870 41.169 42.059 -0.033 0.000 0.894 206 L HN 0.382 nan 8.230 nan 0.000 0.432 207 K N -1.395 119.012 120.400 0.012 0.000 2.063 207 K HA -0.266 4.050 4.320 -0.008 0.000 0.208 207 K C 2.233 178.885 176.600 0.088 0.000 1.048 207 K CA 1.927 58.224 56.287 0.016 0.000 0.928 207 K CB -0.454 32.036 32.500 -0.017 0.000 0.713 207 K HN 0.354 nan 8.250 nan 0.000 0.442 208 F N 1.261 121.239 119.950 0.046 0.000 2.102 208 F HA -0.227 4.295 4.527 -0.008 0.000 0.298 208 F C 2.143 178.070 175.800 0.211 0.000 1.105 208 F CA 1.410 59.511 58.000 0.168 0.000 1.239 208 F CB -0.597 38.561 39.000 0.263 0.000 0.991 208 F HN 0.079 nan 8.300 nan 0.000 0.474 209 C N 0.638 120.009 119.300 0.119 0.000 2.425 209 C HA -0.175 4.280 4.460 -0.008 0.000 0.277 209 C C 2.708 177.665 174.990 -0.055 0.000 1.280 209 C CA 1.272 60.289 59.018 -0.000 0.000 1.744 209 C CB -1.282 26.517 27.740 0.099 0.000 1.989 209 C HN 0.567 nan 8.230 nan 0.000 0.491 210 Q N 0.124 119.900 119.800 -0.039 0.000 2.124 210 Q HA -0.226 4.110 4.340 -0.008 0.000 0.202 210 Q C 2.181 178.114 176.000 -0.111 0.000 0.977 210 Q CA 1.375 57.142 55.803 -0.060 0.000 0.850 210 Q CB -0.247 28.462 28.738 -0.049 0.000 0.901 210 Q HN 0.739 nan 8.270 nan 0.000 0.429 211 Q N -0.332 119.365 119.800 -0.172 0.000 2.224 211 Q HA -0.135 4.200 4.340 -0.008 0.000 0.203 211 Q C 0.530 176.268 176.000 -0.438 0.000 0.970 211 Q CA 0.991 56.617 55.803 -0.294 0.000 0.865 211 Q CB 0.087 28.613 28.738 -0.352 0.000 0.922 211 Q HN 0.563 nan 8.270 nan 0.000 0.445 212 H N 0.195 119.089 119.070 -0.293 0.000 2.487 212 H HA 0.088 4.640 4.556 -0.007 0.000 0.290 212 H C -0.754 174.481 175.328 -0.154 0.000 1.081 212 H CA -0.287 55.607 56.048 -0.257 0.000 1.116 212 H CB 0.450 29.970 29.762 -0.404 0.000 1.560 212 H HN 0.121 nan 8.280 nan 0.000 0.548 213 D N 0.782 121.155 120.400 -0.046 0.000 2.708 213 D HA -0.196 4.440 4.640 -0.008 0.000 0.236 213 D C -0.421 175.876 176.300 -0.004 0.000 1.146 213 D CA 0.767 54.753 54.000 -0.024 0.000 0.662 213 D CB -1.301 39.491 40.800 -0.013 0.000 1.059 213 D HN 0.518 nan 8.370 nan 0.000 0.428 214 I N 0.565 121.130 120.570 -0.009 0.000 2.362 214 I HA 0.195 4.361 4.170 -0.008 0.000 0.289 214 I C 0.643 176.767 176.117 0.013 0.000 0.994 214 I CA -0.947 60.356 61.300 0.004 0.000 1.158 214 I CB 1.911 39.909 38.000 -0.003 0.000 1.315 214 I HN -0.302 nan 8.210 nan 0.000 0.451 215 V N 7.371 127.298 119.914 0.021 0.000 2.530 215 V HA 0.283 4.399 4.120 -0.008 0.000 0.282 215 V C 0.407 176.525 176.094 0.040 0.000 1.048 215 V CA -0.251 62.062 62.300 0.021 0.000 0.997 215 V CB 1.492 33.325 31.823 0.017 0.000 0.987 215 V HN 0.481 nan 8.190 nan 0.000 0.477 216 I N 3.629 124.221 120.570 0.037 0.000 2.396 216 I HA 0.286 4.451 4.170 -0.008 0.000 0.292 216 I C 0.359 176.515 176.117 0.066 0.000 0.999 216 I CA 0.069 61.403 61.300 0.056 0.000 1.310 216 I CB 1.656 39.682 38.000 0.044 0.000 1.404 216 I HN 0.559 nan 8.210 nan 0.000 0.496 217 T N 5.816 120.433 114.554 0.105 0.000 2.758 217 T HA 0.453 4.798 4.350 -0.008 0.000 0.285 217 T C -0.021 174.766 174.700 0.144 0.000 0.981 217 T CA -0.470 61.715 62.100 0.142 0.000 0.965 217 T CB 1.231 70.221 68.868 0.203 0.000 0.927 217 T HN 0.647 nan 8.240 nan 0.000 0.448 218 A N 4.381 127.274 122.820 0.122 0.000 2.343 218 A HA 0.535 4.850 4.320 -0.008 0.000 0.305 218 A C -0.112 177.592 177.584 0.199 0.000 1.308 218 A CA -0.597 51.502 52.037 0.103 0.000 0.949 218 A CB -0.568 18.483 19.000 0.085 0.000 1.148 218 A HN 0.803 nan 8.150 nan 0.000 0.545 219 Y N 1.229 121.634 120.300 0.175 0.000 2.316 219 Y HA 0.490 5.035 4.550 -0.007 0.000 0.324 219 Y C 0.628 176.651 175.900 0.205 0.000 1.267 219 Y CA -1.187 57.024 58.100 0.185 0.000 1.311 219 Y CB 0.231 38.809 38.460 0.197 0.000 1.267 219 Y HN 0.733 nan 8.280 nan 0.000 0.516 220 S N 1.722 117.732 115.700 0.515 0.000 3.559 220 S HA -0.130 4.336 4.470 -0.008 0.000 0.369 220 S C -1.624 173.146 174.600 0.284 0.000 0.987 220 S CA 0.643 59.062 58.200 0.366 0.000 1.187 220 S CB -1.300 62.185 63.200 0.475 0.000 0.914 220 S HN 0.871 nan 8.310 nan 0.000 0.480 221 P HA -0.025 nan 4.420 nan 0.000 0.225 221 P C 0.807 178.188 177.300 0.135 0.000 1.148 221 P CA 0.825 64.047 63.100 0.203 0.000 0.779 221 P CB 0.018 31.814 31.700 0.159 0.000 0.780 222 L N -1.779 119.474 121.223 0.050 0.000 2.769 222 L HA 0.405 4.740 4.340 -0.008 0.000 0.240 222 L C 1.312 178.061 176.870 -0.202 0.000 1.163 222 L CA 0.413 55.223 54.840 -0.049 0.000 0.962 222 L CB -0.468 41.568 42.059 -0.038 0.000 1.258 222 L HN 0.055 nan 8.230 nan 0.000 0.513 223 G N 0.851 109.492 108.800 -0.265 0.000 2.131 223 G HA2 -0.290 3.665 3.960 -0.008 0.000 0.223 223 G HA3 -0.290 3.665 3.960 -0.008 0.000 0.223 223 G C 0.355 174.813 174.900 -0.735 0.000 0.990 223 G CA 0.566 45.274 45.100 -0.654 0.000 0.671 223 G HN 0.623 nan 8.290 nan 0.000 0.521 224 T N -4.034 110.332 114.554 -0.313 0.000 0.541 224 T HA 0.047 4.392 4.350 -0.008 0.000 0.774 224 T C 1.398 175.940 174.700 -0.264 0.000 0.992 224 T CA 1.275 63.236 62.100 -0.230 0.000 4.077 224 T CB -1.325 67.341 68.868 -0.337 0.000 2.303 224 T HN 2.037 nan 8.240 nan 0.000 0.398 225 S N 0.472 116.069 115.700 -0.173 0.000 2.603 225 S HA 0.159 4.624 4.470 -0.008 0.000 0.220 225 S C 1.059 175.526 174.600 -0.222 0.000 0.967 225 S CA 0.616 58.729 58.200 -0.145 0.000 0.920 225 S CB -0.638 62.545 63.200 -0.027 0.000 0.773 225 S HN 1.153 nan 8.310 nan 0.000 0.529 226 R N 0.993 121.276 120.500 -0.362 0.000 3.336 226 R HA -0.112 4.224 4.340 -0.008 0.000 0.260 226 R C -0.863 175.254 176.300 -0.304 0.000 1.032 226 R CA 0.560 56.440 56.100 -0.368 0.000 0.693 226 R CB -2.418 27.711 30.300 -0.285 0.000 1.134 226 R HN 0.478 nan 8.270 nan 0.000 0.433 227 N N 1.128 119.582 118.700 -0.410 0.000 2.415 227 N HA 0.106 4.842 4.740 -0.008 0.000 0.250 227 N C -1.618 173.698 175.510 -0.323 0.000 1.127 227 N CA -2.116 50.771 53.050 -0.271 0.000 0.945 227 N CB 1.117 39.553 38.487 -0.086 0.000 1.196 227 N HN -0.046 nan 8.380 nan 0.000 0.499 228 P HA -0.146 nan 4.420 nan 0.000 0.218 228 P C 1.304 178.573 177.300 -0.052 0.000 1.146 228 P CA 1.072 64.109 63.100 -0.104 0.000 0.820 228 P CB 0.261 31.932 31.700 -0.049 0.000 0.778 229 I N -1.867 118.711 120.570 0.014 0.000 2.335 229 I HA -0.181 3.985 4.170 -0.008 0.000 0.251 229 I C 1.854 178.099 176.117 0.214 0.000 1.129 229 I CA 1.361 62.741 61.300 0.133 0.000 1.402 229 I CB -0.467 37.672 38.000 0.232 0.000 1.069 229 I HN 0.230 nan 8.210 nan 0.000 0.424 230 W N -1.342 119.951 121.300 -0.012 0.000 1.857 230 W HA 0.458 5.114 4.660 -0.006 0.000 0.244 230 W C -0.442 176.072 176.519 -0.008 0.000 0.859 230 W CA -0.106 57.219 57.345 -0.032 0.000 1.112 230 W CB -0.452 28.973 29.460 -0.057 0.000 0.967 230 W HN -0.347 nan 8.180 nan 0.000 0.524 231 V N 3.700 123.253 119.914 -0.601 0.000 2.481 231 V HA 0.140 4.256 4.120 -0.008 0.000 0.286 231 V C 0.212 176.202 176.094 -0.173 0.000 1.042 231 V CA -0.490 61.499 62.300 -0.518 0.000 0.928 231 V CB 1.427 32.790 31.823 -0.767 0.000 0.986 231 V HN -0.001 nan 8.190 nan 0.000 0.462 232 N N 3.843 122.524 118.700 -0.031 0.000 2.434 232 N HA 0.016 4.751 4.740 -0.008 0.000 0.273 232 N C 0.634 176.201 175.510 0.095 0.000 1.210 232 N CA -0.093 52.972 53.050 0.026 0.000 0.992 232 N CB 0.841 39.341 38.487 0.022 0.000 1.355 232 N HN 0.555 nan 8.380 nan 0.000 0.495 233 V N 1.182 121.116 119.914 0.033 0.000 3.630 233 V HA 0.017 4.133 4.120 -0.008 0.000 0.273 233 V C 1.784 177.921 176.094 0.072 0.000 1.248 233 V CA 0.821 63.156 62.300 0.058 0.000 1.170 233 V CB -1.089 30.721 31.823 -0.021 0.000 0.899 233 V HN 0.582 nan 8.190 nan 0.000 0.457 234 S N -0.311 115.418 115.700 0.049 0.000 2.423 234 S HA -0.044 4.422 4.470 -0.008 0.000 0.231 234 S C 1.282 175.901 174.600 0.031 0.000 1.014 234 S CA 1.070 59.284 58.200 0.024 0.000 0.965 234 S CB -0.443 62.757 63.200 -0.000 0.000 0.785 234 S HN 0.573 nan 8.310 nan 0.000 0.495 235 S N 3.855 119.594 115.700 0.064 0.000 2.523 235 S HA 0.425 4.890 4.470 -0.008 0.000 0.275 235 S C -2.331 172.417 174.600 0.247 0.000 1.281 235 S CA -1.774 56.464 58.200 0.063 0.000 1.050 235 S CB 0.631 63.749 63.200 -0.137 0.000 0.937 235 S HN 0.372 nan 8.310 nan 0.000 0.492 236 P HA 0.161 nan 4.420 nan 0.000 0.269 236 P C -2.796 174.694 177.300 0.317 0.000 1.217 236 P CA -1.370 61.853 63.100 0.205 0.000 0.783 236 P CB -0.761 31.023 31.700 0.141 0.000 0.898 237 P HA -0.012 nan 4.420 nan 0.000 0.260 237 P C 1.149 178.476 177.300 0.044 0.000 1.207 237 P CA 0.030 63.149 63.100 0.031 0.000 0.780 237 P CB -0.018 31.671 31.700 -0.019 0.000 0.789 238 L N 5.794 126.973 121.223 -0.074 0.000 1.997 238 L HA -0.219 4.117 4.340 -0.008 0.000 0.216 238 L C 1.658 178.406 176.870 -0.203 0.000 1.074 238 L CA 2.004 56.662 54.840 -0.303 0.000 0.763 238 L CB -1.025 40.766 42.059 -0.448 0.000 0.890 238 L HN 0.347 nan 8.230 nan 0.000 0.434 239 L N -0.651 120.480 121.223 -0.152 0.000 2.549 239 L HA -0.116 4.219 4.340 -0.008 0.000 0.229 239 L C 1.775 178.614 176.870 -0.052 0.000 1.158 239 L CA 0.473 55.255 54.840 -0.097 0.000 0.842 239 L CB -0.677 41.329 42.059 -0.088 0.000 0.952 239 L HN 0.250 nan 8.230 nan 0.000 0.452 240 K N -0.578 119.805 120.400 -0.028 0.000 2.358 240 K HA 0.086 4.401 4.320 -0.008 0.000 0.197 240 K C 0.290 176.908 176.600 0.030 0.000 1.025 240 K CA -0.046 56.242 56.287 0.002 0.000 1.104 240 K CB -0.086 32.421 32.500 0.012 0.000 0.855 240 K HN 0.221 nan 8.250 nan 0.000 0.531 241 D N 0.927 121.353 120.400 0.043 0.000 2.533 241 D HA -0.056 4.579 4.640 -0.008 0.000 0.236 241 D C 0.975 177.306 176.300 0.051 0.000 1.137 241 D CA 0.165 54.221 54.000 0.092 0.000 0.867 241 D CB 1.211 42.076 40.800 0.109 0.000 1.170 241 D HN 0.113 nan 8.370 nan 0.000 0.474 242 A N 4.529 127.382 122.820 0.054 0.000 1.865 242 A HA -0.230 4.086 4.320 -0.008 0.000 0.217 242 A C 2.069 179.667 177.584 0.024 0.000 1.191 242 A CA 1.235 53.290 52.037 0.031 0.000 0.623 242 A CB -0.570 18.446 19.000 0.026 0.000 0.826 242 A HN 0.650 nan 8.150 nan 0.000 0.444 243 L N -0.105 121.136 121.223 0.030 0.000 2.017 243 L HA -0.119 4.216 4.340 -0.008 0.000 0.208 243 L C 2.345 179.224 176.870 0.016 0.000 1.073 243 L CA 1.721 56.573 54.840 0.021 0.000 0.745 243 L CB -0.540 41.531 42.059 0.020 0.000 0.894 243 L HN 0.431 nan 8.230 nan 0.000 0.432 244 L N -0.498 120.731 121.223 0.010 0.000 2.079 244 L HA -0.242 4.094 4.340 -0.008 0.000 0.210 244 L C 2.396 179.272 176.870 0.009 0.000 1.081 244 L CA 1.429 56.267 54.840 -0.002 0.000 0.752 244 L CB -0.871 41.169 42.059 -0.031 0.000 0.896 244 L HN 0.429 nan 8.230 nan 0.000 0.433 245 N N -0.180 118.523 118.700 0.005 0.000 2.142 245 N HA -0.140 4.596 4.740 -0.008 0.000 0.186 245 N C 2.107 177.620 175.510 0.004 0.000 1.023 245 N CA 1.778 54.829 53.050 0.002 0.000 0.852 245 N CB -0.022 38.464 38.487 -0.001 0.000 0.998 245 N HN 0.396 nan 8.380 nan 0.000 0.424 246 S N 1.064 116.768 115.700 0.007 0.000 2.383 246 S HA 0.015 4.480 4.470 -0.008 0.000 0.227 246 S C 2.191 176.797 174.600 0.011 0.000 1.026 246 S CA 0.450 58.651 58.200 0.002 0.000 0.981 246 S CB -0.599 62.602 63.200 0.001 0.000 0.818 246 S HN 0.199 nan 8.310 nan 0.000 0.472 247 L N 1.404 122.649 121.223 0.037 0.000 2.093 247 L HA 0.035 4.371 4.340 -0.008 0.000 0.208 247 L C 2.978 179.924 176.870 0.126 0.000 1.085 247 L CA 1.162 56.055 54.840 0.089 0.000 0.755 247 L CB -1.196 40.932 42.059 0.116 0.000 0.904 247 L HN 0.539 nan 8.230 nan 0.000 0.435 248 G N 0.033 108.877 108.800 0.073 0.000 2.432 248 G HA2 -0.228 3.728 3.960 -0.008 0.000 0.219 248 G HA3 -0.228 3.728 3.960 -0.008 0.000 0.219 248 G C 1.613 176.515 174.900 0.004 0.000 1.135 248 G CA 0.348 45.473 45.100 0.042 0.000 0.767 248 G HN 0.320 nan 8.290 nan 0.000 0.550 249 K N 0.049 120.439 120.400 -0.015 0.000 2.439 249 K HA 0.052 4.368 4.320 -0.008 0.000 0.197 249 K C 2.465 179.011 176.600 -0.090 0.000 1.041 249 K CA 0.206 56.466 56.287 -0.045 0.000 0.970 249 K CB 0.006 32.483 32.500 -0.038 0.000 0.773 249 K HN 0.232 nan 8.250 nan 0.000 0.479 250 R N -0.613 119.812 120.500 -0.125 0.000 2.161 250 R HA -0.033 4.302 4.340 -0.008 0.000 0.213 250 R C 0.686 176.662 176.300 -0.540 0.000 1.055 250 R CA 0.971 56.866 56.100 -0.341 0.000 0.996 250 R CB 0.193 30.222 30.300 -0.451 0.000 0.901 250 R HN 0.256 nan 8.270 nan 0.000 0.456 251 Y N -0.684 119.558 120.300 -0.096 0.000 2.641 251 Y HA 0.197 4.742 4.550 -0.007 0.000 0.248 251 Y C 0.014 175.780 175.900 -0.225 0.000 1.170 251 Y CA -0.799 57.201 58.100 -0.167 0.000 1.201 251 Y CB 0.333 38.615 38.460 -0.296 0.000 1.232 251 Y HN 0.001 nan 8.280 nan 0.000 0.537 252 N N 1.395 120.058 118.700 -0.062 0.000 2.738 252 N HA -0.204 4.531 4.740 -0.008 0.000 0.249 252 N C -1.210 174.228 175.510 -0.121 0.000 1.047 252 N CA 0.584 53.589 53.050 -0.076 0.000 0.707 252 N CB -0.582 37.870 38.487 -0.058 0.000 0.937 252 N HN 0.133 nan 8.380 nan 0.000 0.545 253 K N -0.408 119.903 120.400 -0.148 0.000 2.400 253 K HA 0.544 4.859 4.320 -0.008 0.000 0.246 253 K C 0.377 176.915 176.600 -0.103 0.000 0.995 253 K CA -0.281 55.884 56.287 -0.204 0.000 0.840 253 K CB 1.197 33.423 32.500 -0.456 0.000 1.293 253 K HN 0.327 nan 8.250 nan 0.000 0.445 254 T N -2.462 112.046 114.554 -0.078 0.000 2.847 254 T HA 0.373 4.718 4.350 -0.008 0.000 0.279 254 T C 1.364 176.051 174.700 -0.022 0.000 0.984 254 T CA -0.173 61.903 62.100 -0.039 0.000 0.988 254 T CB 1.248 70.101 68.868 -0.026 0.000 1.040 254 T HN 0.487 nan 8.240 nan 0.000 0.528 255 A N 0.764 123.574 122.820 -0.017 0.000 1.933 255 A HA 0.183 4.499 4.320 -0.008 0.000 0.218 255 A C 2.612 180.192 177.584 -0.008 0.000 1.175 255 A CA 1.771 53.800 52.037 -0.013 0.000 0.628 255 A CB -1.560 17.423 19.000 -0.029 0.000 0.814 255 A HN 1.217 nan 8.150 nan 0.000 0.444 256 A N -0.381 122.433 122.820 -0.010 0.000 1.883 256 A HA -0.256 4.060 4.320 -0.008 0.000 0.217 256 A C 2.117 179.715 177.584 0.023 0.000 1.186 256 A CA 1.763 53.801 52.037 0.001 0.000 0.624 256 A CB -0.661 18.341 19.000 0.003 0.000 0.822 256 A HN 0.661 nan 8.150 nan 0.000 0.444 257 Q N -0.756 119.057 119.800 0.022 0.000 2.170 257 Q HA -0.107 4.229 4.340 -0.008 0.000 0.203 257 Q C 1.988 178.070 176.000 0.136 0.000 0.976 257 Q CA 1.124 56.957 55.803 0.049 0.000 0.858 257 Q CB -0.266 28.470 28.738 -0.002 0.000 0.907 257 Q HN 0.597 nan 8.270 nan 0.000 0.433 258 I N 0.658 121.297 120.570 0.114 0.000 2.163 258 I HA -0.198 3.967 4.170 -0.008 0.000 0.240 258 I C 2.559 178.756 176.117 0.134 0.000 1.081 258 I CA 1.218 62.616 61.300 0.163 0.000 1.353 258 I CB -1.394 36.667 38.000 0.102 0.000 1.054 258 I HN 0.177 nan 8.210 nan 0.000 0.407 259 V N -0.848 119.118 119.914 0.087 0.000 2.515 259 V HA -0.170 3.945 4.120 -0.008 0.000 0.250 259 V C 2.305 178.498 176.094 0.166 0.000 1.058 259 V CA 1.302 63.676 62.300 0.123 0.000 1.064 259 V CB -0.903 30.955 31.823 0.060 0.000 0.675 259 V HN 0.299 nan 8.190 nan 0.000 0.461 260 L N -0.247 121.027 121.223 0.085 0.000 2.072 260 L HA 0.002 4.338 4.340 -0.008 0.000 0.205 260 L C 2.888 179.734 176.870 -0.040 0.000 1.079 260 L CA 1.745 56.600 54.840 0.026 0.000 0.752 260 L CB -0.609 41.441 42.059 -0.014 0.000 0.906 260 L HN 0.316 nan 8.230 nan 0.000 0.436 261 R N 0.567 121.038 120.500 -0.049 0.000 2.081 261 R HA -0.237 4.098 4.340 -0.008 0.000 0.235 261 R C 2.208 178.441 176.300 -0.112 0.000 1.131 261 R CA 1.675 57.661 56.100 -0.190 0.000 0.960 261 R CB -0.937 29.185 30.300 -0.296 0.000 0.856 261 R HN 0.258 nan 8.270 nan 0.000 0.436 262 F N 1.132 121.013 119.950 -0.116 0.000 2.065 262 F HA -0.249 4.273 4.527 -0.008 0.000 0.298 262 F C 1.740 177.497 175.800 -0.072 0.000 1.112 262 F CA 2.085 60.035 58.000 -0.082 0.000 1.212 262 F CB -0.622 38.359 39.000 -0.032 0.000 0.975 262 F HN 0.113 nan 8.300 nan 0.000 0.476 263 N N 1.101 119.612 118.700 -0.316 0.000 2.171 263 N HA -0.125 4.610 4.740 -0.008 0.000 0.184 263 N C 2.109 177.456 175.510 -0.272 0.000 1.021 263 N CA 1.800 54.606 53.050 -0.407 0.000 0.854 263 N CB -0.491 37.914 38.487 -0.137 0.000 0.994 263 N HN 0.648 nan 8.380 nan 0.000 0.426 264 I N -0.582 119.876 120.570 -0.186 0.000 2.315 264 I HA -0.186 3.980 4.170 -0.008 0.000 0.248 264 I C 2.206 178.227 176.117 -0.160 0.000 1.117 264 I CA 1.332 62.545 61.300 -0.144 0.000 1.404 264 I CB -0.491 37.424 38.000 -0.142 0.000 1.071 264 I HN 0.010 nan 8.210 nan 0.000 0.419 265 Q N 2.050 121.724 119.800 -0.210 0.000 2.364 265 Q HA -0.127 4.209 4.340 -0.008 0.000 0.209 265 Q C 1.763 177.654 176.000 -0.180 0.000 0.977 265 Q CA 1.212 56.902 55.803 -0.188 0.000 0.885 265 Q CB 0.037 28.654 28.738 -0.201 0.000 0.941 265 Q HN 0.707 nan 8.270 nan 0.000 0.464 266 R N -1.937 118.418 120.500 -0.242 0.000 2.552 266 R HA 0.299 4.634 4.340 -0.008 0.000 0.314 266 R C 0.661 176.864 176.300 -0.161 0.000 1.041 266 R CA 0.457 56.427 56.100 -0.217 0.000 1.076 266 R CB 0.207 30.314 30.300 -0.322 0.000 1.290 266 R HN 0.146 nan 8.270 nan 0.000 0.563 267 G N 0.638 109.363 108.800 -0.125 0.000 2.148 267 G HA2 -0.258 3.698 3.960 -0.008 0.000 0.254 267 G HA3 -0.258 3.698 3.960 -0.008 0.000 0.254 267 G C -0.050 174.809 174.900 -0.070 0.000 0.981 267 G CA 0.186 45.238 45.100 -0.081 0.000 0.670 267 G HN 0.216 nan 8.290 nan 0.000 0.528 268 V N 1.267 121.123 119.914 -0.097 0.000 2.383 268 V HA 0.491 4.606 4.120 -0.008 0.000 0.275 268 V C 1.028 177.108 176.094 -0.023 0.000 1.036 268 V CA -0.785 61.477 62.300 -0.064 0.000 0.889 268 V CB 1.725 33.485 31.823 -0.105 0.000 0.985 268 V HN 0.253 nan 8.190 nan 0.000 0.459 269 V N 6.311 126.240 119.914 0.025 0.000 2.637 269 V HA 0.254 4.370 4.120 -0.008 0.000 0.296 269 V C 0.211 176.359 176.094 0.091 0.000 1.046 269 V CA -0.056 62.288 62.300 0.074 0.000 1.066 269 V CB 1.411 33.303 31.823 0.115 0.000 0.968 269 V HN 0.757 nan 8.190 nan 0.000 0.483 270 V N 4.231 124.201 119.914 0.093 0.000 2.604 270 V HA 0.701 4.817 4.120 -0.008 0.000 0.305 270 V C -0.236 175.923 176.094 0.109 0.000 1.043 270 V CA -0.665 61.693 62.300 0.098 0.000 0.888 270 V CB 1.702 33.563 31.823 0.063 0.000 0.995 270 V HN 0.794 nan 8.190 nan 0.000 0.429 271 I N 1.185 121.831 120.570 0.128 0.000 2.976 271 I HA 0.516 4.682 4.170 -0.008 0.000 0.328 271 I C -2.469 173.734 176.117 0.144 0.000 1.396 271 I CA -1.870 59.492 61.300 0.103 0.000 0.869 271 I CB 1.095 39.144 38.000 0.082 0.000 2.156 271 I HN 0.413 nan 8.210 nan 0.000 0.595 272 P HA -0.040 nan 4.420 nan 0.000 0.265 272 P C -0.549 176.827 177.300 0.128 0.000 1.193 272 P CA 0.195 63.378 63.100 0.138 0.000 0.765 272 P CB 1.149 32.932 31.700 0.140 0.000 0.823 273 K N 2.320 122.766 120.400 0.077 0.000 2.185 273 K HA 0.449 4.764 4.320 -0.008 0.000 0.269 273 K C -1.060 175.531 176.600 -0.015 0.000 0.987 273 K CA -0.467 55.834 56.287 0.023 0.000 0.865 273 K CB 0.874 33.343 32.500 -0.052 0.000 1.090 273 K HN 0.461 nan 8.250 nan 0.000 0.450 274 S N 4.855 120.573 115.700 0.031 0.000 2.592 274 S HA 0.462 4.928 4.470 -0.008 0.000 0.275 274 S C -0.787 173.992 174.600 0.299 0.000 1.169 274 S CA -0.633 57.605 58.200 0.062 0.000 0.958 274 S CB 0.406 63.656 63.200 0.083 0.000 1.095 274 S HN 0.578 nan 8.310 nan 0.000 0.471 275 F N 3.356 123.284 119.950 -0.036 0.000 2.750 275 F HA 0.333 4.855 4.527 -0.007 0.000 0.297 275 F C 1.062 176.841 175.800 -0.035 0.000 1.138 275 F CA -0.646 57.326 58.000 -0.047 0.000 1.346 275 F CB 0.425 39.393 39.000 -0.054 0.000 0.965 275 F HN 0.480 nan 8.300 nan 0.000 0.514 276 N N 1.794 120.585 118.700 0.152 0.000 2.407 276 N HA 0.100 4.835 4.740 -0.008 0.000 0.277 276 N C 0.750 176.297 175.510 0.061 0.000 0.995 276 N CA -0.235 52.865 53.050 0.082 0.000 0.903 276 N CB 1.906 40.429 38.487 0.061 0.000 1.218 276 N HN 0.218 nan 8.380 nan 0.000 0.487 277 L N 4.365 125.611 121.223 0.039 0.000 1.991 277 L HA -0.200 4.136 4.340 -0.008 0.000 0.221 277 L C 1.870 178.769 176.870 0.049 0.000 1.079 277 L CA 2.044 56.903 54.840 0.031 0.000 0.778 277 L CB -0.360 41.711 42.059 0.019 0.000 0.893 277 L HN 0.607 nan 8.230 nan 0.000 0.437 278 E N -0.165 120.063 120.200 0.047 0.000 2.110 278 E HA -0.184 4.161 4.350 -0.008 0.000 0.193 278 E C 2.387 179.029 176.600 0.070 0.000 0.988 278 E CA 1.303 57.735 56.400 0.054 0.000 0.804 278 E CB -0.303 29.421 29.700 0.040 0.000 0.745 278 E HN 0.591 nan 8.360 nan 0.000 0.458 279 R N 0.138 120.678 120.500 0.067 0.000 2.148 279 R HA 0.083 4.419 4.340 -0.008 0.000 0.223 279 R C 2.524 178.897 176.300 0.122 0.000 1.088 279 R CA 0.534 56.681 56.100 0.078 0.000 0.985 279 R CB -0.189 30.145 30.300 0.058 0.000 0.880 279 R HN 0.180 nan 8.270 nan 0.000 0.451 280 I N 0.972 121.615 120.570 0.123 0.000 2.226 280 I HA -0.281 3.885 4.170 -0.008 0.000 0.245 280 I C 2.097 178.390 176.117 0.293 0.000 1.100 280 I CA 1.462 62.862 61.300 0.167 0.000 1.374 280 I CB -0.140 37.889 38.000 0.048 0.000 1.057 280 I HN 0.114 nan 8.210 nan 0.000 0.413 281 K N 0.465 120.991 120.400 0.210 0.000 2.062 281 K HA -0.213 4.103 4.320 -0.008 0.000 0.205 281 K C 2.050 178.788 176.600 0.230 0.000 1.051 281 K CA 1.345 57.774 56.287 0.236 0.000 0.941 281 K CB -0.158 32.435 32.500 0.155 0.000 0.719 281 K HN 0.321 nan 8.250 nan 0.000 0.440 282 E N 1.352 121.647 120.200 0.159 0.000 2.058 282 E HA -0.238 4.108 4.350 -0.008 0.000 0.194 282 E C 1.535 178.206 176.600 0.117 0.000 0.997 282 E CA 1.431 57.898 56.400 0.112 0.000 0.801 282 E CB 0.028 29.771 29.700 0.072 0.000 0.746 282 E HN 0.184 nan 8.360 nan 0.000 0.450 283 N N -0.139 118.659 118.700 0.163 0.000 2.289 283 N HA -0.157 4.579 4.740 -0.008 0.000 0.184 283 N C 1.371 176.943 175.510 0.103 0.000 1.016 283 N CA 0.854 53.992 53.050 0.146 0.000 0.872 283 N CB -0.398 38.222 38.487 0.222 0.000 0.973 283 N HN 0.249 nan 8.380 nan 0.000 0.433 284 F N 1.725 121.663 119.950 -0.019 0.000 2.615 284 F HA 0.086 4.609 4.527 -0.007 0.000 0.297 284 F C 0.632 176.376 175.800 -0.093 0.000 1.124 284 F CA 0.351 58.253 58.000 -0.163 0.000 1.451 284 F CB 0.126 39.036 39.000 -0.150 0.000 1.103 284 F HN -0.126 nan 8.300 nan 0.000 0.569 285 Q N 2.059 121.848 119.800 -0.018 0.000 3.254 285 Q HA 0.151 4.486 4.340 -0.008 0.000 0.315 285 Q C 0.747 176.674 176.000 -0.122 0.000 1.405 285 Q CA 0.337 56.109 55.803 -0.052 0.000 0.966 285 Q CB -0.934 27.827 28.738 0.037 0.000 1.706 285 Q HN 0.689 nan 8.270 nan 0.000 0.525 286 I N -4.745 115.568 120.570 -0.428 0.000 3.966 286 I HA 0.275 4.440 4.170 -0.008 0.000 0.324 286 I C -0.192 175.482 176.117 -0.738 0.000 1.517 286 I CA -0.222 60.821 61.300 -0.428 0.000 1.117 286 I CB 0.111 37.766 38.000 -0.575 0.000 1.190 286 I HN -0.100 nan 8.210 nan 0.000 0.466 287 F N 1.728 121.574 119.950 -0.172 0.000 2.682 287 F HA 0.188 4.710 4.527 -0.008 0.000 0.308 287 F C 1.514 177.268 175.800 -0.078 0.000 1.093 287 F CA -0.383 57.503 58.000 -0.190 0.000 1.244 287 F CB 0.169 39.021 39.000 -0.246 0.000 1.052 287 F HN 0.183 nan 8.300 nan 0.000 0.573 288 D N 0.181 120.675 120.400 0.156 0.000 2.340 288 D HA 0.068 4.703 4.640 -0.008 0.000 0.217 288 D C 0.183 176.628 176.300 0.241 0.000 1.081 288 D CA 0.205 54.306 54.000 0.170 0.000 0.842 288 D CB -0.369 40.518 40.800 0.144 0.000 0.934 288 D HN 0.240 nan 8.370 nan 0.000 0.511 289 F N -0.458 119.437 119.950 -0.092 0.000 2.831 289 F HA 0.688 5.210 4.527 -0.008 0.000 0.318 289 F C -1.529 174.139 175.800 -0.219 0.000 1.174 289 F CA -1.288 56.621 58.000 -0.150 0.000 0.918 289 F CB 1.017 39.883 39.000 -0.223 0.000 1.364 289 F HN -0.111 nan 8.300 nan 0.000 0.475 290 S N 0.558 115.870 115.700 -0.646 0.000 2.596 290 S HA 0.779 5.244 4.470 -0.008 0.000 0.270 290 S C -1.814 172.462 174.600 -0.540 0.000 1.155 290 S CA -1.016 56.773 58.200 -0.685 0.000 0.827 290 S CB 1.611 64.624 63.200 -0.311 0.000 1.130 290 S HN 0.928 nan 8.310 nan 0.000 0.467 291 L N 2.518 123.519 121.223 -0.370 0.000 2.307 291 L HA 0.528 4.863 4.340 -0.008 0.000 0.282 291 L C 1.054 177.914 176.870 -0.016 0.000 1.051 291 L CA -0.667 54.094 54.840 -0.133 0.000 0.804 291 L CB 1.760 43.791 42.059 -0.047 0.000 1.197 291 L HN 1.018 nan 8.230 nan 0.000 0.431 292 T N -2.011 112.596 114.554 0.088 0.000 2.766 292 T HA 0.078 4.424 4.350 -0.008 0.000 0.295 292 T C 1.007 175.740 174.700 0.056 0.000 1.024 292 T CA -0.697 61.450 62.100 0.077 0.000 1.018 292 T CB 1.049 69.982 68.868 0.109 0.000 1.002 292 T HN 0.514 nan 8.240 nan 0.000 0.532 293 E N 0.254 120.478 120.200 0.040 0.000 2.110 293 E HA -0.159 4.187 4.350 -0.008 0.000 0.193 293 E C 1.963 178.590 176.600 0.045 0.000 0.988 293 E CA 1.345 57.765 56.400 0.035 0.000 0.804 293 E CB -0.286 29.427 29.700 0.022 0.000 0.745 293 E HN 0.943 nan 8.360 nan 0.000 0.458 294 E N 1.060 121.288 120.200 0.047 0.000 2.051 294 E HA -0.203 4.142 4.350 -0.008 0.000 0.192 294 E C 1.650 178.282 176.600 0.053 0.000 0.991 294 E CA 1.134 57.560 56.400 0.044 0.000 0.799 294 E CB 0.067 29.792 29.700 0.041 0.000 0.748 294 E HN 0.298 nan 8.360 nan 0.000 0.449 295 E N -0.162 120.083 120.200 0.074 0.000 2.150 295 E HA -0.171 4.174 4.350 -0.008 0.000 0.193 295 E C 2.132 178.778 176.600 0.077 0.000 0.985 295 E CA 0.887 57.336 56.400 0.083 0.000 0.814 295 E CB -0.033 29.749 29.700 0.137 0.000 0.752 295 E HN 0.346 nan 8.360 nan 0.000 0.466 296 M N 0.775 120.437 119.600 0.103 0.000 2.175 296 M HA -0.117 4.359 4.480 -0.008 0.000 0.264 296 M C 1.895 178.277 176.300 0.136 0.000 1.063 296 M CA 1.488 56.896 55.300 0.179 0.000 1.119 296 M CB -0.551 32.143 32.600 0.156 0.000 1.377 296 M HN 0.002 nan 8.290 nan 0.000 0.415 297 K N 0.029 120.474 120.400 0.076 0.000 2.097 297 K HA -0.134 4.182 4.320 -0.008 0.000 0.205 297 K C 1.588 178.195 176.600 0.011 0.000 1.050 297 K CA 1.040 57.355 56.287 0.046 0.000 0.938 297 K CB -0.102 32.417 32.500 0.031 0.000 0.718 297 K HN 0.255 nan 8.250 nan 0.000 0.442 298 D N 1.216 121.619 120.400 0.005 0.000 2.104 298 D HA -0.170 4.466 4.640 -0.008 0.000 0.194 298 D C 1.905 178.165 176.300 -0.067 0.000 0.994 298 D CA 1.248 55.237 54.000 -0.017 0.000 0.830 298 D CB -0.222 40.577 40.800 -0.002 0.000 0.959 298 D HN 0.187 nan 8.370 nan 0.000 0.452 299 I N 1.098 121.584 120.570 -0.140 0.000 2.252 299 I HA -0.201 3.965 4.170 -0.008 0.000 0.245 299 I C 2.287 178.183 176.117 -0.369 0.000 1.102 299 I CA 0.977 62.065 61.300 -0.354 0.000 1.385 299 I CB -0.268 37.309 38.000 -0.705 0.000 1.064 299 I HN -0.038 nan 8.210 nan 0.000 0.414 300 E N 1.126 121.208 120.200 -0.197 0.000 2.118 300 E HA -0.213 4.133 4.350 -0.008 0.000 0.195 300 E C 2.244 178.822 176.600 -0.038 0.000 0.992 300 E CA 1.270 57.652 56.400 -0.030 0.000 0.804 300 E CB -0.205 29.550 29.700 0.091 0.000 0.741 300 E HN 0.526 nan 8.360 nan 0.000 0.458 301 A N 0.818 123.614 122.820 -0.039 0.000 2.216 301 A HA -0.068 4.247 4.320 -0.008 0.000 0.214 301 A C 1.947 179.517 177.584 -0.023 0.000 1.160 301 A CA 0.592 52.612 52.037 -0.027 0.000 0.725 301 A CB -0.368 18.619 19.000 -0.021 0.000 0.784 301 A HN 0.143 nan 8.150 nan 0.000 0.472 302 L N -0.262 120.950 121.223 -0.019 0.000 2.492 302 L HA -0.007 4.328 4.340 -0.008 0.000 0.223 302 L C 1.131 178.046 176.870 0.076 0.000 1.132 302 L CA -0.136 54.732 54.840 0.046 0.000 0.850 302 L CB -0.549 41.575 42.059 0.108 0.000 0.966 302 L HN 0.516 nan 8.230 nan 0.000 0.454 303 N N 1.610 120.328 118.700 0.030 0.000 2.365 303 N HA -0.107 4.629 4.740 -0.008 0.000 0.265 303 N C 0.473 175.965 175.510 -0.030 0.000 1.288 303 N CA 0.314 53.372 53.050 0.015 0.000 0.869 303 N CB 0.606 39.059 38.487 -0.056 0.000 1.071 303 N HN 0.260 nan 8.380 nan 0.000 0.480 304 K N 2.034 122.420 120.400 -0.023 0.000 2.355 304 K HA -0.009 4.307 4.320 -0.008 0.000 0.198 304 K C 0.224 176.813 176.600 -0.018 0.000 1.039 304 K CA -0.159 56.083 56.287 -0.075 0.000 1.075 304 K CB 0.137 32.525 32.500 -0.187 0.000 0.870 304 K HN 0.678 nan 8.250 nan 0.000 0.540 305 N N 0.973 119.685 118.700 0.021 0.000 2.754 305 N HA -0.157 4.579 4.740 -0.008 0.000 0.248 305 N C -1.717 173.960 175.510 0.278 0.000 1.093 305 N CA 0.439 53.536 53.050 0.079 0.000 0.699 305 N CB -1.139 37.340 38.487 -0.013 0.000 1.016 305 N HN -0.064 nan 8.380 nan 0.000 0.552 306 V N 1.267 121.351 119.914 0.283 0.000 2.483 306 V HA 0.454 4.569 4.120 -0.008 0.000 0.297 306 V C 0.514 176.487 176.094 -0.201 0.000 1.027 306 V CA -0.755 61.551 62.300 0.011 0.000 0.855 306 V CB 1.748 33.502 31.823 -0.115 0.000 0.995 306 V HN 0.183 nan 8.190 nan 0.000 0.424 307 R N 3.127 123.344 120.500 -0.472 0.000 2.459 307 R HA 0.464 4.799 4.340 -0.008 0.000 0.281 307 R C 0.174 176.260 176.300 -0.357 0.000 1.050 307 R CA -0.255 55.441 56.100 -0.674 0.000 1.055 307 R CB 1.071 30.878 30.300 -0.821 0.000 1.045 307 R HN 0.657 nan 8.270 nan 0.000 0.495 308 F N 0.382 120.278 119.950 -0.090 0.000 2.473 308 F HA 0.052 4.575 4.527 -0.008 0.000 0.294 308 F C 0.753 176.511 175.800 -0.070 0.000 1.103 308 F CA 0.068 58.028 58.000 -0.066 0.000 1.442 308 F CB 0.814 39.779 39.000 -0.058 0.000 1.097 308 F HN 0.130 nan 8.300 nan 0.000 0.547 309 V N 0.938 120.942 119.914 0.150 0.000 2.257 309 V HA 0.143 4.258 4.120 -0.008 0.000 0.269 309 V C 0.161 176.349 176.094 0.157 0.000 1.040 309 V CA -0.345 62.093 62.300 0.231 0.000 0.813 309 V CB 0.752 32.844 31.823 0.449 0.000 1.065 309 V HN 0.222 nan 8.190 nan 0.000 0.457 310 E N 3.471 123.771 120.200 0.166 0.000 2.276 310 E HA 0.230 4.576 4.350 -0.008 0.000 0.193 310 E C 0.515 177.371 176.600 0.426 0.000 0.983 310 E CA 0.056 56.602 56.400 0.243 0.000 0.861 310 E CB 0.246 30.032 29.700 0.143 0.000 0.817 310 E HN 0.623 nan 8.360 nan 0.000 0.485 311 L N 1.311 122.693 121.223 0.264 0.000 3.660 311 L HA -0.261 4.074 4.340 -0.008 0.000 0.440 311 L C 0.947 177.865 176.870 0.080 0.000 1.262 311 L CA -0.316 54.585 54.840 0.102 0.000 0.837 311 L CB -1.692 40.560 42.059 0.322 0.000 1.689 311 L HN 0.261 nan 8.230 nan 0.000 0.890 312 L N -0.218 121.018 121.223 0.021 0.000 2.127 312 L HA -0.222 4.113 4.340 -0.008 0.000 0.211 312 L C 2.655 179.440 176.870 -0.141 0.000 1.089 312 L CA 1.921 56.742 54.840 -0.032 0.000 0.757 312 L CB -0.366 41.689 42.059 -0.006 0.000 0.899 312 L HN 0.712 nan 8.230 nan 0.000 0.434 313 M N -2.178 117.245 119.600 -0.295 0.000 2.549 313 M HA -0.164 4.311 4.480 -0.008 0.000 0.260 313 M C 0.781 176.887 176.300 -0.322 0.000 1.076 313 M CA 1.523 56.613 55.300 -0.350 0.000 1.090 313 M CB -0.738 31.562 32.600 -0.499 0.000 1.418 313 M HN 0.294 nan 8.290 nan 0.000 0.486 314 W N 2.366 123.590 121.300 -0.127 0.000 2.818 314 W HA 0.316 4.971 4.660 -0.007 0.000 0.403 314 W C 1.757 178.197 176.519 -0.131 0.000 0.991 314 W CA -0.441 56.870 57.345 -0.058 0.000 1.925 314 W CB -0.752 28.700 29.460 -0.013 0.000 1.166 314 W HN 0.476 nan 8.180 nan 0.000 0.605 315 R N 1.437 121.763 120.500 -0.290 0.000 2.293 315 R HA -0.125 4.210 4.340 -0.008 0.000 0.219 315 R C 0.880 177.090 176.300 -0.150 0.000 1.091 315 R CA 1.852 57.422 56.100 -0.884 0.000 1.004 315 R CB -0.638 29.233 30.300 -0.715 0.000 0.865 315 R HN 0.025 nan 8.270 nan 0.000 0.469 316 D N -0.387 120.062 120.400 0.082 0.000 2.339 316 D HA -0.106 4.529 4.640 -0.008 0.000 0.217 316 D C 0.129 176.566 176.300 0.229 0.000 1.050 316 D CA -0.096 54.013 54.000 0.181 0.000 0.856 316 D CB -0.472 40.454 40.800 0.210 0.000 0.922 316 D HN 0.245 nan 8.370 nan 0.000 0.518 317 H N 1.602 120.721 119.070 0.082 0.000 2.803 317 H HA 0.107 4.659 4.556 -0.008 0.000 0.330 317 H C -1.573 173.742 175.328 -0.022 0.000 1.057 317 H CA -1.163 54.786 56.048 -0.164 0.000 1.458 317 H CB 1.858 31.314 29.762 -0.511 0.000 1.470 317 H HN -0.192 nan 8.280 nan 0.000 0.560 318 P HA -0.149 nan 4.420 nan 0.000 0.217 318 P C 0.511 177.895 177.300 0.141 0.000 1.151 318 P CA 1.280 64.394 63.100 0.023 0.000 0.849 318 P CB 0.404 32.053 31.700 -0.086 0.000 0.787 319 E N -1.926 118.460 120.200 0.311 0.000 2.394 319 E HA 0.040 4.386 4.350 -0.008 0.000 0.191 319 E C -0.209 176.336 176.600 -0.092 0.000 1.044 319 E CA -0.620 55.811 56.400 0.051 0.000 0.939 319 E CB -0.779 28.878 29.700 -0.073 0.000 1.089 319 E HN 0.399 nan 8.360 nan 0.000 0.456 320 Y N 3.487 123.721 120.300 -0.109 0.000 2.677 320 Y HA -0.006 4.539 4.550 -0.008 0.000 0.335 320 Y C -1.148 174.553 175.900 -0.332 0.000 1.162 320 Y CA -1.203 56.732 58.100 -0.275 0.000 1.483 320 Y CB 0.903 39.226 38.460 -0.229 0.000 1.209 320 Y HN 0.000 nan 8.280 nan 0.000 0.528 321 P HA -0.120 nan 4.420 nan 0.000 0.229 321 P C 0.523 177.573 177.300 -0.417 0.000 1.160 321 P CA 1.244 63.954 63.100 -0.650 0.000 0.777 321 P CB -0.040 31.275 31.700 -0.642 0.000 0.814 322 F N -1.618 117.869 119.950 -0.772 0.000 2.732 322 F HA 0.124 4.646 4.527 -0.008 0.000 0.303 322 F C 2.346 178.153 175.800 0.011 0.000 1.110 322 F CA -0.511 57.281 58.000 -0.347 0.000 1.355 322 F CB -0.371 38.408 39.000 -0.368 0.000 1.081 322 F HN -0.027 nan 8.300 nan 0.000 0.565 323 H N 0.077 119.334 119.070 0.312 0.000 2.372 323 H HA -0.005 4.547 4.556 -0.007 0.000 0.301 323 H C 0.524 175.945 175.328 0.156 0.000 1.065 323 H CA 0.740 56.955 56.048 0.279 0.000 1.364 323 H CB -0.292 29.613 29.762 0.238 0.000 1.406 323 H HN 0.119 nan 8.280 nan 0.000 0.521 324 D N 0.786 121.315 120.400 0.215 0.000 2.368 324 D HA -0.059 4.576 4.640 -0.008 0.000 0.240 324 D C 1.522 177.889 176.300 0.113 0.000 1.169 324 D CA 0.022 54.079 54.000 0.095 0.000 0.906 324 D CB 1.093 41.877 40.800 -0.027 0.000 1.187 324 D HN 0.310 nan 8.370 nan 0.000 0.435 325 E N 0.586 120.838 120.200 0.086 0.000 2.114 325 E HA -0.218 4.127 4.350 -0.008 0.000 0.199 325 E C -0.191 176.567 176.600 0.263 0.000 1.008 325 E CA 1.480 57.980 56.400 0.167 0.000 0.810 325 E CB 0.165 29.984 29.700 0.199 0.000 0.739 325 E HN 0.604 nan 8.360 nan 0.000 0.456 326 Y N 0.000 120.315 120.300 0.025 0.000 2.660 326 Y HA 0.000 4.545 4.550 -0.008 0.000 0.201 326 Y CA 0.000 58.110 58.100 0.017 0.000 1.940 326 Y CB 0.000 38.450 38.460 -0.017 0.000 1.050 326 Y HN 0.000 nan 8.280 nan 0.000 0.758