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 1xds_1_A DATA FIRST_RESID 10 DATA SEQUENCE LEPTDQDLDV LLKNLGNLVT PXALRVAATL RLVDHLLAGA DTLAGLADRT DATA SEQUENCE DTHPQALSRL VRHLTVVGVL EGGEXXXRPL RPTRLGXLLA DGHPAQQRAW DATA SEQUENCE LDLNGAVSHA DLAFTGLLDV VRTGRPAYAG RYGRPFWEDL SADVALADSF DATA SEQUENCE DALXSCDXXX XXXXXXDAYD WSAVRHVLDV GGGNGGXLAA IALRAPHLRG DATA SEQUENCE TLVELAGPAE RARRRFADAG LADRVTVAEG DFFKPLPVTA DVVLLSFVLL DATA SEQUENCE NWSDEDALTI LRGCVRALEP GGRLLVLDRA DVEGDGADRF FSTLLDLRXL DATA SEQUENCE TFXGGRVRTR DEVVDLAGSA GLALASERTS GSTTLPFDFS ILEFTAVS 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 10 L HA 0.000 nan 4.340 nan 0.000 0.249 10 L C 0.000 176.871 176.870 0.002 0.000 1.165 10 L CA 0.000 54.841 54.840 0.002 0.000 0.813 10 L CB 0.000 42.060 42.059 0.001 0.000 0.961 11 E N 1.856 122.057 120.200 0.001 0.000 2.081 11 E HA 0.423 4.773 4.350 -0.000 0.000 0.276 11 E C -2.309 174.292 176.600 0.001 0.000 0.950 11 E CA -1.461 54.940 56.400 0.001 0.000 0.776 11 E CB 1.183 30.883 29.700 0.001 0.000 1.094 11 E HN 0.192 nan 8.360 nan 0.000 0.402 12 P HA -0.032 nan 4.420 nan 0.000 0.260 12 P C -0.290 177.010 177.300 0.001 0.000 1.185 12 P CA 0.008 63.108 63.100 0.001 0.000 0.763 12 P CB 0.505 32.207 31.700 0.002 0.000 0.776 13 T N -0.524 114.030 114.554 0.000 0.000 2.698 13 T HA 0.060 4.410 4.350 -0.000 0.000 0.295 13 T C 0.965 175.665 174.700 -0.000 0.000 1.007 13 T CA -0.260 61.840 62.100 -0.000 0.000 0.980 13 T CB 0.555 69.422 68.868 -0.001 0.000 1.036 13 T HN 0.167 nan 8.240 nan 0.000 0.526 14 D N -0.418 119.981 120.400 -0.000 0.000 2.117 14 D HA -0.102 4.538 4.640 -0.000 0.000 0.197 14 D C 2.097 178.396 176.300 -0.001 0.000 0.987 14 D CA 1.054 55.054 54.000 -0.000 0.000 0.829 14 D CB -0.328 40.471 40.800 -0.001 0.000 0.961 14 D HN 0.580 nan 8.370 nan 0.000 0.460 15 Q N 0.542 120.341 119.800 -0.002 0.000 2.181 15 Q HA -0.157 4.183 4.340 -0.000 0.000 0.205 15 Q C 1.100 177.098 176.000 -0.003 0.000 0.980 15 Q CA 1.163 56.964 55.803 -0.003 0.000 0.862 15 Q CB 0.042 28.778 28.738 -0.004 0.000 0.905 15 Q HN 0.455 nan 8.270 nan 0.000 0.429 16 D N -0.016 120.383 120.400 -0.002 0.000 2.234 16 D HA -0.117 4.523 4.640 -0.000 0.000 0.205 16 D C 1.958 178.258 176.300 0.000 0.000 0.962 16 D CA 0.325 54.324 54.000 -0.001 0.000 0.855 16 D CB 0.083 40.883 40.800 -0.000 0.000 0.951 16 D HN 0.188 nan 8.370 nan 0.000 0.500 17 L N 1.538 122.761 121.223 0.001 0.000 2.072 17 L HA -0.112 4.228 4.340 -0.000 0.000 0.205 17 L C 1.786 178.657 176.870 0.002 0.000 1.079 17 L CA 1.707 56.549 54.840 0.002 0.000 0.752 17 L CB -0.464 41.597 42.059 0.003 0.000 0.906 17 L HN -0.215 nan 8.230 nan 0.000 0.436 18 D N -1.117 119.284 120.400 0.000 0.000 2.133 18 D HA -0.202 4.438 4.640 -0.000 0.000 0.195 18 D C 2.105 178.404 176.300 -0.001 0.000 0.997 18 D CA 1.661 55.660 54.000 -0.001 0.000 0.840 18 D CB 0.030 40.828 40.800 -0.004 0.000 0.947 18 D HN 0.219 nan 8.370 nan 0.000 0.452 19 V N 0.186 120.098 119.914 -0.003 0.000 2.358 19 V HA -0.163 3.957 4.120 -0.000 0.000 0.246 19 V C 2.461 178.555 176.094 0.000 0.000 1.047 19 V CA 1.349 63.647 62.300 -0.004 0.000 1.035 19 V CB -0.502 31.316 31.823 -0.007 0.000 0.658 19 V HN 0.267 nan 8.190 nan 0.000 0.452 20 L N -0.587 120.638 121.223 0.003 0.000 2.083 20 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 20 L C 2.130 179.006 176.870 0.011 0.000 1.083 20 L CA 1.915 56.759 54.840 0.007 0.000 0.752 20 L CB -0.317 41.746 42.059 0.007 0.000 0.899 20 L HN 0.198 nan 8.230 nan 0.000 0.433 21 L N -1.145 120.085 121.223 0.011 0.000 2.131 21 L HA -0.103 4.237 4.340 -0.000 0.000 0.206 21 L C 2.343 179.226 176.870 0.021 0.000 1.087 21 L CA 1.052 55.901 54.840 0.016 0.000 0.767 21 L CB -0.309 41.758 42.059 0.014 0.000 0.917 21 L HN 0.198 nan 8.230 nan 0.000 0.441 22 K N -0.980 119.429 120.400 0.015 0.000 2.323 22 K HA 0.008 4.328 4.320 -0.000 0.000 0.197 22 K C 1.200 177.809 176.600 0.016 0.000 1.043 22 K CA 0.576 56.873 56.287 0.016 0.000 0.997 22 K CB 0.325 32.826 32.500 0.001 0.000 0.807 22 K HN 0.363 nan 8.250 nan 0.000 0.497 23 N N -0.162 118.544 118.700 0.010 0.000 3.420 23 N HA 0.076 4.816 4.740 -0.000 0.000 0.211 23 N C 1.437 176.954 175.510 0.011 0.000 1.201 23 N CA -0.119 52.934 53.050 0.004 0.000 1.134 23 N CB 0.103 38.583 38.487 -0.011 0.000 1.366 23 N HN -0.173 nan 8.380 nan 0.000 0.606 24 L N 0.334 121.563 121.223 0.010 0.000 2.191 24 L HA 0.084 4.424 4.340 -0.000 0.000 0.212 24 L C 1.970 178.850 176.870 0.018 0.000 1.103 24 L CA 1.420 56.270 54.840 0.017 0.000 0.769 24 L CB -0.295 41.773 42.059 0.015 0.000 0.908 24 L HN 0.474 nan 8.230 nan 0.000 0.438 25 G N -1.463 107.348 108.800 0.017 0.000 3.159 25 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.232 25 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.232 25 G C 0.395 175.308 174.900 0.021 0.000 1.116 25 G CA -0.377 44.734 45.100 0.018 0.000 0.767 25 G HN 0.304 nan 8.290 nan 0.000 0.547 26 N N 0.840 119.554 118.700 0.025 0.000 2.415 26 N HA 0.208 4.947 4.740 -0.000 0.000 0.250 26 N C 0.919 176.447 175.510 0.030 0.000 1.127 26 N CA -0.493 52.577 53.050 0.034 0.000 0.945 26 N CB 0.677 39.191 38.487 0.046 0.000 1.196 26 N HN 0.000 nan 8.380 nan 0.000 0.499 27 L N 4.827 126.064 121.223 0.023 0.000 2.446 27 L HA 0.092 4.432 4.340 -0.000 0.000 0.219 27 L C 1.506 178.382 176.870 0.009 0.000 1.116 27 L CA 0.649 55.500 54.840 0.018 0.000 0.844 27 L CB 0.327 42.396 42.059 0.016 0.000 0.970 27 L HN 0.439 nan 8.230 nan 0.000 0.457 28 V N -1.246 118.668 119.914 -0.000 0.000 2.283 28 V HA -0.220 3.900 4.120 -0.000 0.000 0.243 28 V C 2.367 178.427 176.094 -0.057 0.000 1.039 28 V CA 2.159 64.428 62.300 -0.053 0.000 1.016 28 V CB -0.900 30.864 31.823 -0.098 0.000 0.650 28 V HN 0.423 nan 8.190 nan 0.000 0.449 29 T N 0.998 115.579 114.554 0.045 0.000 2.684 29 T HA -0.060 4.290 4.350 -0.000 0.000 0.267 29 T C -1.101 173.651 174.700 0.087 0.000 1.036 29 T CA 1.115 63.310 62.100 0.158 0.000 1.148 29 T CB -1.257 67.748 68.868 0.229 0.000 0.863 29 T HN 0.442 nan 8.240 nan 0.000 0.436 33 L N 0.886 122.151 121.223 0.070 0.000 2.056 33 L HA -0.018 4.322 4.340 -0.000 0.000 0.207 33 L C 2.488 179.400 176.870 0.070 0.000 1.078 33 L CA 2.149 57.032 54.840 0.072 0.000 0.749 33 L CB -1.135 40.966 42.059 0.071 0.000 0.901 33 L HN 0.489 nan 8.230 nan 0.000 0.433 34 R N -1.156 119.387 120.500 0.070 0.000 2.075 34 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 34 R C 2.237 178.576 176.300 0.065 0.000 1.126 34 R CA 0.934 57.080 56.100 0.078 0.000 0.963 34 R CB -0.349 30.003 30.300 0.085 0.000 0.858 34 R HN 0.144 nan 8.270 nan 0.000 0.435 35 V N 1.143 121.089 119.914 0.053 0.000 2.332 35 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 35 V C 2.399 178.520 176.094 0.045 0.000 1.055 35 V CA 2.087 64.413 62.300 0.043 0.000 1.038 35 V CB -0.695 31.146 31.823 0.030 0.000 0.651 35 V HN 0.438 nan 8.190 nan 0.000 0.450 36 A N -0.236 122.614 122.820 0.051 0.000 1.930 36 A HA -0.031 4.289 4.320 -0.000 0.000 0.217 36 A C 2.424 180.045 177.584 0.061 0.000 1.175 36 A CA 1.810 53.879 52.037 0.053 0.000 0.627 36 A CB -0.712 18.323 19.000 0.059 0.000 0.815 36 A HN 0.565 nan 8.150 nan 0.000 0.443 37 A N -0.857 122.003 122.820 0.066 0.000 1.933 37 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 37 A C 2.286 179.910 177.584 0.067 0.000 1.175 37 A CA 2.329 54.409 52.037 0.072 0.000 0.628 37 A CB -1.128 17.921 19.000 0.081 0.000 0.814 37 A HN 0.430 nan 8.150 nan 0.000 0.444 38 T N 0.195 114.784 114.554 0.060 0.000 2.812 38 T HA 0.032 4.382 4.350 -0.000 0.000 0.264 38 T C 1.591 176.321 174.700 0.049 0.000 1.042 38 T CA 1.214 63.344 62.100 0.051 0.000 1.140 38 T CB -0.282 68.614 68.868 0.046 0.000 0.870 38 T HN 0.350 nan 8.240 nan 0.000 0.445 39 L N 0.440 121.689 121.223 0.043 0.000 2.610 39 L HA 0.219 4.559 4.340 -0.000 0.000 0.232 39 L C 0.659 177.572 176.870 0.072 0.000 1.149 39 L CA 0.241 55.096 54.840 0.026 0.000 0.872 39 L CB -0.389 41.666 42.059 -0.006 0.000 0.992 39 L HN 0.223 nan 8.230 nan 0.000 0.447 40 R N -1.560 119.008 120.500 0.113 0.000 3.525 40 R HA -0.218 4.122 4.340 -0.000 0.000 0.276 40 R C 1.062 177.512 176.300 0.251 0.000 1.116 40 R CA -0.053 56.154 56.100 0.178 0.000 0.745 40 R CB -1.954 28.477 30.300 0.218 0.000 1.185 40 R HN 0.165 nan 8.270 nan 0.000 0.454 41 L N 0.022 121.328 121.223 0.138 0.000 2.012 41 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 41 L C 2.332 179.279 176.870 0.129 0.000 1.073 41 L CA 1.989 56.894 54.840 0.109 0.000 0.748 41 L CB -0.413 41.680 42.059 0.058 0.000 0.891 41 L HN 0.268 nan 8.230 nan 0.000 0.431 42 V N -0.399 119.576 119.914 0.102 0.000 2.295 42 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 42 V C 2.185 178.324 176.094 0.075 0.000 1.049 42 V CA 1.886 64.234 62.300 0.080 0.000 1.024 42 V CB -0.603 31.261 31.823 0.067 0.000 0.648 42 V HN 0.448 nan 8.190 nan 0.000 0.447 43 D N -1.016 119.427 120.400 0.072 0.000 2.144 43 D HA -0.176 4.464 4.640 -0.000 0.000 0.199 43 D C 2.027 178.302 176.300 -0.042 0.000 0.984 43 D CA 1.534 55.535 54.000 0.003 0.000 0.834 43 D CB -0.219 40.557 40.800 -0.041 0.000 0.955 43 D HN 0.581 nan 8.370 nan 0.000 0.465 44 H N 0.040 119.121 119.070 0.018 0.000 2.395 44 H HA 0.089 4.645 4.556 0.000 0.000 0.299 44 H C 2.238 177.574 175.328 0.013 0.000 1.070 44 H CA 0.603 56.660 56.048 0.014 0.000 1.356 44 H CB -0.055 29.715 29.762 0.014 0.000 1.401 44 H HN 0.048 nan 8.280 nan 0.000 0.524 45 L N -0.220 121.078 121.223 0.125 0.000 2.093 45 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 45 L C 1.933 178.828 176.870 0.042 0.000 1.085 45 L CA 0.856 55.739 54.840 0.072 0.000 0.755 45 L CB -0.278 41.818 42.059 0.060 0.000 0.904 45 L HN 0.283 nan 8.230 nan 0.000 0.435 46 L N -0.439 120.803 121.223 0.031 0.000 2.156 46 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 46 L C 2.386 179.256 176.870 0.000 0.000 1.095 46 L CA 0.774 55.622 54.840 0.014 0.000 0.770 46 L CB -0.477 41.588 42.059 0.010 0.000 0.914 46 L HN 0.206 nan 8.230 nan 0.000 0.439 47 A N -0.881 121.932 122.820 -0.012 0.000 2.278 47 A HA 0.393 4.713 4.320 -0.000 0.000 0.212 47 A C 1.573 179.156 177.584 -0.002 0.000 1.213 47 A CA 0.769 52.792 52.037 -0.024 0.000 0.840 47 A CB -0.223 18.734 19.000 -0.071 0.000 0.866 47 A HN 0.505 nan 8.150 nan 0.000 0.489 48 G N -1.939 106.870 108.800 0.015 0.000 2.480 48 G HA2 0.180 4.140 3.960 -0.000 0.000 0.193 48 G HA3 0.180 4.140 3.960 -0.000 0.000 0.193 48 G C 0.489 175.407 174.900 0.030 0.000 1.004 48 G CA -0.147 44.965 45.100 0.019 0.000 0.696 48 G HN 1.443 nan 8.290 nan 0.000 0.478 49 A N 0.799 123.648 122.820 0.048 0.000 2.545 49 A HA 0.483 4.803 4.320 -0.000 0.000 0.253 49 A C 0.955 178.561 177.584 0.037 0.000 1.074 49 A CA 1.298 53.366 52.037 0.051 0.000 0.760 49 A CB 0.146 19.194 19.000 0.081 0.000 1.005 49 A HN 0.256 nan 8.150 nan 0.000 0.506 50 D N 0.800 121.215 120.400 0.026 0.000 2.455 50 D HA 0.032 4.672 4.640 -0.000 0.000 0.228 50 D C 0.879 177.187 176.300 0.014 0.000 1.070 50 D CA 1.414 55.426 54.000 0.019 0.000 0.881 50 D CB 0.563 41.372 40.800 0.014 0.000 1.087 50 D HN 0.722 nan 8.370 nan 0.000 0.498 51 T N -1.217 113.345 114.554 0.012 0.000 2.936 51 T HA 0.257 4.606 4.350 -0.000 0.000 0.282 51 T C 1.293 175.995 174.700 0.002 0.000 1.003 51 T CA -0.716 61.387 62.100 0.006 0.000 1.005 51 T CB 2.005 70.875 68.868 0.002 0.000 1.097 51 T HN -0.138 nan 8.240 nan 0.000 0.532 52 L N 1.446 122.666 121.223 -0.004 0.000 2.027 52 L HA 0.169 4.509 4.340 -0.000 0.000 0.206 52 L C 2.777 179.635 176.870 -0.020 0.000 1.074 52 L CA 2.301 57.134 54.840 -0.012 0.000 0.745 52 L CB -1.370 40.679 42.059 -0.017 0.000 0.898 52 L HN 0.924 nan 8.230 nan 0.000 0.433 53 A N -0.273 122.536 122.820 -0.019 0.000 1.883 53 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 53 A C 2.340 179.914 177.584 -0.016 0.000 1.186 53 A CA 1.865 53.889 52.037 -0.021 0.000 0.624 53 A CB -1.732 17.258 19.000 -0.016 0.000 0.822 53 A HN 0.551 nan 8.150 nan 0.000 0.444 54 G N -0.583 108.213 108.800 -0.006 0.000 2.418 54 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.217 54 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.217 54 G C 1.573 176.470 174.900 -0.005 0.000 1.158 54 G CA 0.876 45.977 45.100 0.002 0.000 0.771 54 G HN 0.404 nan 8.290 nan 0.000 0.545 55 L N 0.569 121.786 121.223 -0.010 0.000 2.021 55 L HA -0.221 4.119 4.340 -0.000 0.000 0.215 55 L C 3.383 180.207 176.870 -0.076 0.000 1.074 55 L CA 1.636 56.451 54.840 -0.041 0.000 0.760 55 L CB -0.400 41.643 42.059 -0.027 0.000 0.889 55 L HN 0.357 nan 8.230 nan 0.000 0.433 56 A N -0.966 121.823 122.820 -0.052 0.000 1.933 56 A HA -0.281 4.039 4.320 -0.000 0.000 0.218 56 A C 2.089 179.645 177.584 -0.046 0.000 1.175 56 A CA 1.997 54.003 52.037 -0.051 0.000 0.628 56 A CB -0.582 18.390 19.000 -0.048 0.000 0.814 56 A HN 0.550 nan 8.150 nan 0.000 0.444 57 D N -0.780 119.599 120.400 -0.035 0.000 2.149 57 D HA -0.097 4.543 4.640 -0.000 0.000 0.201 57 D C 2.127 178.409 176.300 -0.030 0.000 0.972 57 D CA 0.840 54.827 54.000 -0.022 0.000 0.835 57 D CB -0.044 40.751 40.800 -0.007 0.000 0.966 57 D HN 0.352 nan 8.370 nan 0.000 0.476 58 R N -0.419 120.052 120.500 -0.047 0.000 2.120 58 R HA -0.068 4.272 4.340 -0.000 0.000 0.234 58 R C 2.153 178.348 176.300 -0.174 0.000 1.123 58 R CA 1.791 57.855 56.100 -0.059 0.000 0.975 58 R CB -0.073 30.217 30.300 -0.018 0.000 0.866 58 R HN 0.253 nan 8.270 nan 0.000 0.446 59 T N -3.121 111.305 114.554 -0.213 0.000 3.069 59 T HA 0.049 4.399 4.350 -0.000 0.000 0.252 59 T C 0.185 174.836 174.700 -0.081 0.000 1.053 59 T CA 0.124 62.104 62.100 -0.200 0.000 0.964 59 T CB 0.233 68.972 68.868 -0.215 0.000 1.005 59 T HN 0.137 nan 8.240 nan 0.000 0.532 60 D N 2.291 122.660 120.400 -0.051 0.000 2.737 60 D HA -0.145 4.495 4.640 -0.000 0.000 0.238 60 D C -0.027 176.269 176.300 -0.006 0.000 1.157 60 D CA 1.265 55.254 54.000 -0.018 0.000 0.694 60 D CB -1.357 39.438 40.800 -0.008 0.000 1.021 60 D HN 0.805 nan 8.370 nan 0.000 0.420 61 T N -2.013 112.538 114.554 -0.004 0.000 2.930 61 T HA 0.376 4.725 4.350 -0.000 0.000 0.290 61 T C 0.080 174.819 174.700 0.066 0.000 1.052 61 T CA -0.965 61.151 62.100 0.027 0.000 1.017 61 T CB 1.586 70.460 68.868 0.010 0.000 1.137 61 T HN 0.271 nan 8.240 nan 0.000 0.511 62 H N 2.165 121.225 119.070 -0.015 0.000 3.082 62 H HA 0.121 4.677 4.556 -0.000 0.000 0.275 62 H C -1.739 173.583 175.328 -0.010 0.000 1.032 62 H CA -1.583 54.458 56.048 -0.011 0.000 1.477 62 H CB 0.858 30.614 29.762 -0.008 0.000 1.520 62 H HN 0.364 nan 8.280 nan 0.000 0.521 63 P HA -0.242 nan 4.420 nan 0.000 0.215 63 P C 1.523 178.673 177.300 -0.250 0.000 1.163 63 P CA 1.401 64.361 63.100 -0.234 0.000 0.894 63 P CB 0.119 31.695 31.700 -0.206 0.000 0.791 64 Q N -0.915 118.630 119.800 -0.425 0.000 2.119 64 Q HA -0.126 4.214 4.340 -0.000 0.000 0.201 64 Q C 2.026 177.992 176.000 -0.056 0.000 0.972 64 Q CA 1.573 57.254 55.803 -0.203 0.000 0.847 64 Q CB -0.532 28.109 28.738 -0.161 0.000 0.903 64 Q HN 0.098 nan 8.270 nan 0.000 0.433 65 A N 0.765 123.608 122.820 0.038 0.000 1.898 65 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 65 A C 1.970 179.587 177.584 0.055 0.000 1.181 65 A CA 1.209 53.330 52.037 0.140 0.000 0.620 65 A CB -0.714 18.446 19.000 0.266 0.000 0.819 65 A HN 0.474 nan 8.150 nan 0.000 0.442 66 L N 0.924 122.162 121.223 0.025 0.000 2.046 66 L HA -0.159 4.181 4.340 -0.000 0.000 0.208 66 L C 2.732 179.605 176.870 0.006 0.000 1.077 66 L CA 2.813 57.658 54.840 0.010 0.000 0.747 66 L CB -0.601 41.451 42.059 -0.011 0.000 0.896 66 L HN 0.500 nan 8.230 nan 0.000 0.432 67 S N -1.021 114.673 115.700 -0.010 0.000 2.419 67 S HA -0.190 4.280 4.470 -0.000 0.000 0.233 67 S C 2.090 176.700 174.600 0.017 0.000 1.016 67 S CA 1.028 59.226 58.200 -0.003 0.000 0.974 67 S CB -0.549 62.640 63.200 -0.019 0.000 0.786 67 S HN 0.550 nan 8.310 nan 0.000 0.492 68 R N 0.011 120.525 120.500 0.024 0.000 2.127 68 R HA 0.273 4.613 4.340 -0.000 0.000 0.217 68 R C 2.277 178.612 176.300 0.059 0.000 1.074 68 R CA 0.826 56.950 56.100 0.040 0.000 0.991 68 R CB -0.465 29.858 30.300 0.038 0.000 0.895 68 R HN 0.387 nan 8.270 nan 0.000 0.450 69 L N 0.516 121.768 121.223 0.048 0.000 2.027 69 L HA -0.108 4.232 4.340 -0.000 0.000 0.206 69 L C 1.934 178.856 176.870 0.087 0.000 1.074 69 L CA 1.587 56.462 54.840 0.058 0.000 0.745 69 L CB -0.340 41.740 42.059 0.036 0.000 0.898 69 L HN -0.103 nan 8.230 nan 0.000 0.433 70 V N 0.116 120.065 119.914 0.057 0.000 2.332 70 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 70 V C 2.881 179.007 176.094 0.052 0.000 1.055 70 V CA 1.684 64.014 62.300 0.049 0.000 1.038 70 V CB -0.764 31.076 31.823 0.028 0.000 0.651 70 V HN 0.451 nan 8.190 nan 0.000 0.450 71 R N -0.820 119.713 120.500 0.055 0.000 2.073 71 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 71 R C 2.280 178.613 176.300 0.056 0.000 1.134 71 R CA 1.671 57.799 56.100 0.046 0.000 0.952 71 R CB -1.094 29.234 30.300 0.047 0.000 0.850 71 R HN 0.647 nan 8.270 nan 0.000 0.433 72 H N 0.811 119.887 119.070 0.010 0.000 2.352 72 H HA -0.043 4.513 4.556 -0.000 0.000 0.299 72 H C 2.054 177.388 175.328 0.011 0.000 1.097 72 H CA 1.461 57.516 56.048 0.011 0.000 1.311 72 H CB 0.101 29.871 29.762 0.013 0.000 1.377 72 H HN 0.105 nan 8.280 nan 0.000 0.504 73 L N -0.161 121.124 121.223 0.104 0.000 2.141 73 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 73 L C 2.622 179.489 176.870 -0.006 0.000 1.094 73 L CA 1.240 56.113 54.840 0.055 0.000 0.763 73 L CB -0.358 41.745 42.059 0.074 0.000 0.908 73 L HN 0.225 nan 8.230 nan 0.000 0.437 74 T N -0.639 113.909 114.554 -0.009 0.000 2.812 74 T HA -0.120 4.230 4.350 -0.000 0.000 0.264 74 T C 2.040 176.711 174.700 -0.049 0.000 1.042 74 T CA 1.116 63.205 62.100 -0.019 0.000 1.140 74 T CB -0.115 68.749 68.868 -0.007 0.000 0.870 74 T HN 0.035 nan 8.240 nan 0.000 0.445 75 V N 2.241 122.103 119.914 -0.087 0.000 2.295 75 V HA -0.132 3.988 4.120 -0.000 0.000 0.246 75 V C 2.698 178.714 176.094 -0.129 0.000 1.049 75 V CA 1.844 64.076 62.300 -0.114 0.000 1.024 75 V CB -0.799 30.929 31.823 -0.158 0.000 0.648 75 V HN 0.558 nan 8.190 nan 0.000 0.447 76 V N -1.279 118.527 119.914 -0.180 0.000 3.573 76 V HA 0.486 4.606 4.120 -0.000 0.000 0.270 76 V C 1.401 177.458 176.094 -0.062 0.000 1.221 76 V CA 0.919 63.141 62.300 -0.131 0.000 1.163 76 V CB -0.561 31.172 31.823 -0.148 0.000 0.847 76 V HN 0.808 nan 8.190 nan 0.000 0.468 77 G N -0.617 108.155 108.800 -0.046 0.000 2.134 77 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.209 77 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.209 77 G C 0.348 175.244 174.900 -0.007 0.000 0.993 77 G CA 0.231 45.317 45.100 -0.023 0.000 0.669 77 G HN 0.606 nan 8.290 nan 0.000 0.519 78 V N -0.144 119.769 119.914 -0.001 0.000 2.685 78 V HA 0.387 4.507 4.120 -0.000 0.000 0.244 78 V C 1.474 177.579 176.094 0.019 0.000 1.054 78 V CA 1.541 63.850 62.300 0.015 0.000 1.076 78 V CB 0.004 31.844 31.823 0.028 0.000 0.725 78 V HN 0.380 nan 8.190 nan 0.000 0.467 79 L N 0.351 121.584 121.223 0.016 0.000 2.319 79 L HA 0.644 4.984 4.340 -0.000 0.000 0.267 79 L C -0.340 176.535 176.870 0.009 0.000 1.011 79 L CA -0.455 54.395 54.840 0.017 0.000 0.818 79 L CB 1.950 44.022 42.059 0.023 0.000 1.316 79 L HN 0.341 nan 8.230 nan 0.000 0.432 80 E N -0.491 119.716 120.200 0.010 0.000 2.460 80 E HA 0.354 4.704 4.350 -0.000 0.000 0.277 80 E C 0.593 177.197 176.600 0.008 0.000 1.010 80 E CA -0.411 55.992 56.400 0.006 0.000 0.838 80 E CB 1.130 30.833 29.700 0.004 0.000 1.448 80 E HN 0.521 nan 8.360 nan 0.000 0.462 81 G N 0.480 109.284 108.800 0.006 0.000 2.942 81 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.244 81 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.244 81 G C 1.216 176.119 174.900 0.005 0.000 1.096 81 G CA 2.939 48.042 45.100 0.005 0.000 0.731 81 G HN 1.506 nan 8.290 nan 0.000 0.653 82 G N 0.293 109.097 108.800 0.006 0.000 4.862 82 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.344 82 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.344 82 G C 0.616 175.518 174.900 0.004 0.000 1.365 82 G CA 1.343 46.447 45.100 0.006 0.000 1.066 82 G HN 0.848 nan 8.290 nan 0.000 0.808 88 P HA 0.053 nan 4.420 nan 0.000 0.272 88 P C -0.526 176.780 177.300 0.011 0.000 1.254 88 P CA -0.433 62.672 63.100 0.009 0.000 0.795 88 P CB 0.376 32.082 31.700 0.009 0.000 1.022 89 L N 1.114 122.345 121.223 0.013 0.000 2.410 89 L HA 0.229 4.569 4.340 -0.000 0.000 0.273 89 L C 0.769 177.651 176.870 0.020 0.000 1.144 89 L CA 0.560 55.409 54.840 0.015 0.000 0.863 89 L CB -0.440 41.629 42.059 0.016 0.000 1.140 89 L HN 0.526 nan 8.230 nan 0.000 0.463 90 R N 3.694 124.206 120.500 0.021 0.000 2.766 90 R HA 0.689 5.029 4.340 -0.000 0.000 0.270 90 R C -3.041 173.274 176.300 0.026 0.000 1.035 90 R CA -1.952 54.163 56.100 0.024 0.000 0.911 90 R CB 0.694 31.007 30.300 0.021 0.000 1.243 90 R HN 0.266 nan 8.270 nan 0.000 0.460 91 P HA 0.104 nan 4.420 nan 0.000 0.274 91 P C -0.250 177.066 177.300 0.026 0.000 1.231 91 P CA -0.110 63.009 63.100 0.031 0.000 0.790 91 P CB 0.802 32.525 31.700 0.039 0.000 0.951 92 T N -1.104 113.464 114.554 0.023 0.000 2.770 92 T HA 0.229 4.579 4.350 -0.000 0.000 0.281 92 T C 1.351 176.066 174.700 0.026 0.000 0.981 92 T CA -0.510 61.601 62.100 0.019 0.000 0.955 92 T CB 0.601 69.477 68.868 0.013 0.000 1.060 92 T HN 0.296 nan 8.240 nan 0.000 0.531 93 R N -0.631 119.883 120.500 0.023 0.000 2.083 93 R HA -0.103 4.237 4.340 -0.000 0.000 0.237 93 R C 2.287 178.610 176.300 0.038 0.000 1.137 93 R CA 1.389 57.507 56.100 0.031 0.000 0.951 93 R CB -0.605 29.710 30.300 0.025 0.000 0.851 93 R HN 0.623 nan 8.270 nan 0.000 0.434 94 L N 0.853 122.091 121.223 0.025 0.000 2.046 94 L HA 0.012 4.352 4.340 -0.000 0.000 0.208 94 L C 1.057 177.940 176.870 0.022 0.000 1.077 94 L CA 2.064 56.915 54.840 0.019 0.000 0.747 94 L CB -1.809 40.254 42.059 0.007 0.000 0.896 94 L HN 0.215 nan 8.230 nan 0.000 0.432 98 L N 0.872 122.115 121.223 0.034 0.000 2.567 98 L HA 0.328 4.668 4.340 -0.000 0.000 0.225 98 L C 1.271 178.186 176.870 0.075 0.000 1.119 98 L CA 0.082 54.955 54.840 0.055 0.000 0.871 98 L CB 0.028 42.120 42.059 0.055 0.000 1.036 98 L HN 0.213 nan 8.230 nan 0.000 0.459 99 A N 0.415 123.290 122.820 0.092 0.000 2.511 99 A HA -0.104 4.216 4.320 -0.000 0.000 0.242 99 A C 0.999 178.641 177.584 0.098 0.000 1.069 99 A CA 0.078 52.168 52.037 0.088 0.000 0.763 99 A CB 0.209 19.265 19.000 0.092 0.000 1.001 99 A HN 0.260 nan 8.150 nan 0.000 0.498 100 D N 2.311 122.750 120.400 0.065 0.000 2.219 100 D HA -0.053 4.587 4.640 -0.000 0.000 0.205 100 D C 1.783 178.123 176.300 0.066 0.000 0.970 100 D CA 1.892 55.927 54.000 0.059 0.000 0.851 100 D CB -0.050 40.767 40.800 0.029 0.000 0.943 100 D HN 0.603 nan 8.370 nan 0.000 0.488 101 G N -1.349 107.485 108.800 0.057 0.000 2.920 101 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.208 101 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.208 101 G C 0.597 175.533 174.900 0.061 0.000 1.159 101 G CA -0.229 44.897 45.100 0.044 0.000 0.784 101 G HN 0.326 nan 8.290 nan 0.000 0.535 102 H N 1.529 120.614 119.070 0.026 0.000 3.034 102 H HA 0.046 4.602 4.556 -0.000 0.000 0.324 102 H C -1.340 174.008 175.328 0.034 0.000 1.015 102 H CA -1.217 54.849 56.048 0.029 0.000 1.429 102 H CB 1.680 31.463 29.762 0.034 0.000 1.429 102 H HN -0.016 nan 8.280 nan 0.000 0.585 103 P HA -0.124 nan 4.420 nan 0.000 0.218 103 P C 1.047 178.503 177.300 0.261 0.000 1.148 103 P CA 1.956 65.153 63.100 0.162 0.000 0.822 103 P CB 0.063 31.790 31.700 0.045 0.000 0.784 104 A N -0.797 122.284 122.820 0.435 0.000 2.121 104 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 104 A C 1.085 178.742 177.584 0.121 0.000 1.154 104 A CA 0.963 53.076 52.037 0.127 0.000 0.679 104 A CB -0.849 18.101 19.000 -0.085 0.000 0.795 104 A HN 0.093 nan 8.150 nan 0.000 0.458 105 Q N -1.588 118.324 119.800 0.186 0.000 2.480 105 Q HA -0.237 4.103 4.340 -0.000 0.000 0.265 105 Q C 0.748 176.920 176.000 0.287 0.000 1.072 105 Q CA 1.101 57.037 55.803 0.222 0.000 1.018 105 Q CB -1.748 27.143 28.738 0.256 0.000 1.433 105 Q HN 0.795 nan 8.270 nan 0.000 0.513 106 Q N -0.142 119.744 119.800 0.144 0.000 2.226 106 Q HA -0.063 4.277 4.340 -0.000 0.000 0.204 106 Q C 1.895 177.998 176.000 0.172 0.000 0.975 106 Q CA 1.097 56.989 55.803 0.147 0.000 0.866 106 Q CB -0.119 28.616 28.738 -0.005 0.000 0.915 106 Q HN 0.473 nan 8.270 nan 0.000 0.440 107 R N 0.262 120.836 120.500 0.123 0.000 2.083 107 R HA -0.119 4.221 4.340 -0.000 0.000 0.237 107 R C 1.993 178.356 176.300 0.105 0.000 1.137 107 R CA 1.418 57.580 56.100 0.103 0.000 0.951 107 R CB -0.115 30.234 30.300 0.081 0.000 0.851 107 R HN 0.216 nan 8.270 nan 0.000 0.434 108 A N -0.271 122.606 122.820 0.095 0.000 1.930 108 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 108 A C 1.812 179.393 177.584 -0.005 0.000 1.175 108 A CA 1.097 53.141 52.037 0.013 0.000 0.627 108 A CB -0.847 18.116 19.000 -0.061 0.000 0.815 108 A HN 0.530 nan 8.150 nan 0.000 0.443 109 W N -0.142 121.171 121.300 0.021 0.000 2.388 109 W HA -0.004 4.656 4.660 -0.000 0.000 0.294 109 W C 1.858 178.415 176.519 0.062 0.000 1.212 109 W CA 1.111 58.480 57.345 0.039 0.000 1.271 109 W CB -0.287 29.191 29.460 0.030 0.000 1.126 109 W HN 0.206 nan 8.180 nan 0.000 0.535 110 L N -0.431 120.955 121.223 0.272 0.000 2.492 110 L HA 0.004 4.344 4.340 -0.000 0.000 0.223 110 L C 0.819 177.769 176.870 0.133 0.000 1.132 110 L CA 0.160 55.114 54.840 0.191 0.000 0.850 110 L CB -0.611 41.539 42.059 0.151 0.000 0.966 110 L HN -0.234 nan 8.230 nan 0.000 0.454 111 D N 0.800 121.260 120.400 0.099 0.000 2.450 111 D HA -0.033 4.607 4.640 -0.000 0.000 0.247 111 D C 1.031 177.371 176.300 0.066 0.000 1.162 111 D CA 0.375 54.413 54.000 0.063 0.000 0.879 111 D CB 1.289 42.105 40.800 0.027 0.000 1.163 111 D HN 0.077 nan 8.370 nan 0.000 0.472 112 L N 3.698 124.963 121.223 0.071 0.000 2.376 112 L HA -0.071 4.269 4.340 -0.000 0.000 0.219 112 L C 1.700 178.610 176.870 0.067 0.000 1.133 112 L CA 0.346 55.243 54.840 0.095 0.000 0.816 112 L CB -0.170 41.947 42.059 0.096 0.000 0.933 112 L HN 0.344 nan 8.230 nan 0.000 0.449 113 N N 0.177 118.882 118.700 0.009 0.000 2.461 113 N HA 0.041 4.781 4.740 -0.000 0.000 0.188 113 N C 0.709 176.156 175.510 -0.105 0.000 1.134 113 N CA 0.341 53.356 53.050 -0.059 0.000 0.878 113 N CB 0.339 38.798 38.487 -0.046 0.000 0.972 113 N HN 0.221 nan 8.380 nan 0.000 0.456 114 G N -1.043 107.719 108.800 -0.064 0.000 2.441 114 G HA2 0.529 4.489 3.960 -0.000 0.000 0.334 114 G HA3 0.529 4.489 3.960 -0.000 0.000 0.334 114 G C 0.788 175.656 174.900 -0.053 0.000 1.161 114 G CA -0.175 44.876 45.100 -0.081 0.000 0.935 114 G HN 0.067 nan 8.290 nan 0.000 0.488 115 A N 0.557 123.343 122.820 -0.057 0.000 1.969 115 A HA 0.043 4.362 4.320 -0.000 0.000 0.218 115 A C 2.362 179.994 177.584 0.080 0.000 1.169 115 A CA 1.840 53.857 52.037 -0.033 0.000 0.635 115 A CB -0.380 18.607 19.000 -0.022 0.000 0.810 115 A HN 0.529 nan 8.150 nan 0.000 0.445 116 V N -1.117 118.864 119.914 0.111 0.000 2.302 116 V HA -0.146 3.974 4.120 -0.000 0.000 0.243 116 V C 2.738 178.970 176.094 0.230 0.000 1.036 116 V CA 2.117 64.543 62.300 0.211 0.000 1.020 116 V CB -0.660 31.328 31.823 0.274 0.000 0.657 116 V HN 0.595 nan 8.190 nan 0.000 0.453 117 S N -1.413 114.414 115.700 0.211 0.000 2.382 117 S HA -0.269 4.201 4.470 -0.000 0.000 0.228 117 S C 2.052 176.774 174.600 0.203 0.000 1.027 117 S CA 1.681 60.010 58.200 0.214 0.000 0.991 117 S CB -0.532 62.771 63.200 0.172 0.000 0.823 117 S HN 0.728 nan 8.310 nan 0.000 0.469 118 H N 0.480 119.579 119.070 0.048 0.000 2.289 118 H HA -0.148 4.408 4.556 -0.000 0.000 0.296 118 H C 2.217 177.599 175.328 0.090 0.000 1.091 118 H CA 1.757 57.804 56.048 -0.001 0.000 1.274 118 H CB -0.368 29.286 29.762 -0.181 0.000 1.364 118 H HN 0.514 nan 8.280 nan 0.000 0.490 119 A N 0.619 123.486 122.820 0.077 0.000 1.968 119 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 119 A C 2.035 179.645 177.584 0.042 0.000 1.169 119 A CA 1.376 53.371 52.037 -0.071 0.000 0.638 119 A CB -0.210 18.364 19.000 -0.708 0.000 0.812 119 A HN 0.445 nan 8.150 nan 0.000 0.446 120 D N 0.485 121.056 120.400 0.284 0.000 2.190 120 D HA -0.168 4.472 4.640 -0.000 0.000 0.200 120 D C 1.825 178.406 176.300 0.469 0.000 0.992 120 D CA 1.102 55.457 54.000 0.591 0.000 0.854 120 D CB -0.322 40.710 40.800 0.388 0.000 0.936 120 D HN 0.509 nan 8.370 nan 0.000 0.462 121 L N 0.434 121.808 121.223 0.251 0.000 2.191 121 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 121 L C 2.372 179.285 176.870 0.071 0.000 1.103 121 L CA 0.870 55.787 54.840 0.129 0.000 0.769 121 L CB -0.556 41.524 42.059 0.035 0.000 0.908 121 L HN -0.037 nan 8.230 nan 0.000 0.438 122 A N -0.426 122.436 122.820 0.070 0.000 2.225 122 A HA -0.148 4.172 4.320 -0.000 0.000 0.215 122 A C 1.867 179.459 177.584 0.012 0.000 1.164 122 A CA 0.912 52.931 52.037 -0.031 0.000 0.710 122 A CB -0.781 18.217 19.000 -0.004 0.000 0.780 122 A HN 0.338 nan 8.150 nan 0.000 0.473 123 F N 0.763 120.782 119.950 0.114 0.000 2.546 123 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 123 F C 2.726 178.541 175.800 0.025 0.000 1.120 123 F CA 1.630 59.679 58.000 0.080 0.000 1.456 123 F CB -0.379 38.677 39.000 0.093 0.000 1.088 123 F HN 0.403 nan 8.300 nan 0.000 0.572 124 T N -3.295 111.336 114.554 0.128 0.000 2.881 124 T HA -0.099 4.251 4.350 -0.000 0.000 0.270 124 T C 2.045 176.750 174.700 0.008 0.000 1.068 124 T CA 1.127 63.258 62.100 0.051 0.000 1.131 124 T CB -0.811 68.058 68.868 0.002 0.000 0.871 124 T HN 0.273 nan 8.240 nan 0.000 0.479 125 G N 0.635 109.418 108.800 -0.027 0.000 3.327 125 G HA2 0.330 4.290 3.960 -0.000 0.000 0.240 125 G HA3 0.330 4.290 3.960 -0.000 0.000 0.240 125 G C 1.026 175.897 174.900 -0.048 0.000 1.222 125 G CA -0.171 44.899 45.100 -0.049 0.000 0.871 125 G HN 0.430 nan 8.290 nan 0.000 0.525 126 L N 0.040 121.253 121.223 -0.017 0.000 2.141 126 L HA 0.083 4.423 4.340 -0.000 0.000 0.209 126 L C 2.410 179.275 176.870 -0.009 0.000 1.094 126 L CA 1.170 55.999 54.840 -0.018 0.000 0.763 126 L CB -0.240 41.870 42.059 0.086 0.000 0.908 126 L HN 0.238 nan 8.230 nan 0.000 0.437 127 L N -0.411 120.812 121.223 -0.000 0.000 2.012 127 L HA -0.246 4.094 4.340 -0.000 0.000 0.210 127 L C 1.803 178.667 176.870 -0.011 0.000 1.073 127 L CA 2.111 56.950 54.840 -0.001 0.000 0.748 127 L CB -0.751 41.308 42.059 -0.000 0.000 0.891 127 L HN 0.303 nan 8.230 nan 0.000 0.431 128 D N -1.879 118.510 120.400 -0.019 0.000 2.347 128 D HA -0.071 4.569 4.640 -0.000 0.000 0.215 128 D C 2.161 178.445 176.300 -0.025 0.000 0.976 128 D CA 0.580 54.568 54.000 -0.021 0.000 0.884 128 D CB 0.265 41.051 40.800 -0.023 0.000 0.915 128 D HN 0.195 nan 8.370 nan 0.000 0.526 129 V N -0.179 119.712 119.914 -0.038 0.000 2.323 129 V HA -0.162 3.958 4.120 -0.000 0.000 0.244 129 V C 2.257 178.334 176.094 -0.029 0.000 1.041 129 V CA 1.009 63.282 62.300 -0.046 0.000 1.025 129 V CB -0.217 31.553 31.823 -0.089 0.000 0.656 129 V HN 0.114 nan 8.190 nan 0.000 0.451 130 V N -0.175 119.727 119.914 -0.020 0.000 2.913 130 V HA -0.161 3.959 4.120 -0.000 0.000 0.260 130 V C 2.397 178.488 176.094 -0.006 0.000 1.098 130 V CA 1.866 64.161 62.300 -0.009 0.000 1.121 130 V CB -0.803 31.019 31.823 -0.001 0.000 0.714 130 V HN 0.443 nan 8.190 nan 0.000 0.487 131 R N 0.401 120.896 120.500 -0.008 0.000 2.112 131 R HA -0.054 4.286 4.340 -0.000 0.000 0.216 131 R C 2.216 178.513 176.300 -0.004 0.000 1.080 131 R CA 1.557 57.654 56.100 -0.005 0.000 0.996 131 R CB 0.064 30.360 30.300 -0.006 0.000 0.902 131 R HN 0.646 nan 8.270 nan 0.000 0.449 132 T N -4.612 109.939 114.554 -0.005 0.000 3.003 132 T HA 0.208 4.558 4.350 -0.000 0.000 0.261 132 T C 1.246 175.946 174.700 -0.000 0.000 1.003 132 T CA 0.390 62.489 62.100 -0.002 0.000 0.917 132 T CB 1.019 69.885 68.868 -0.002 0.000 1.084 132 T HN 0.300 nan 8.240 nan 0.000 0.522 133 G N 2.047 110.844 108.800 -0.005 0.000 2.225 133 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.272 133 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.272 133 G C 0.203 175.102 174.900 -0.002 0.000 0.996 133 G CA 0.521 45.619 45.100 -0.005 0.000 0.710 133 G HN 0.686 nan 8.290 nan 0.000 0.522 134 R N 0.707 121.205 120.500 -0.002 0.000 2.500 134 R HA 0.457 4.797 4.340 -0.000 0.000 0.277 134 R C -1.958 174.339 176.300 -0.005 0.000 1.026 134 R CA -1.710 54.394 56.100 0.006 0.000 1.058 134 R CB 0.845 31.153 30.300 0.013 0.000 1.078 134 R HN 0.102 nan 8.270 nan 0.000 0.509 135 P HA -0.014 nan 4.420 nan 0.000 0.269 135 P C -0.660 176.655 177.300 0.026 0.000 1.215 135 P CA 0.203 63.312 63.100 0.016 0.000 0.780 135 P CB 0.953 32.685 31.700 0.053 0.000 0.898 136 A N 1.657 124.487 122.820 0.016 0.000 2.169 136 A HA -0.051 4.269 4.320 -0.000 0.000 0.210 136 A C 1.950 179.554 177.584 0.032 0.000 1.168 136 A CA 0.152 52.183 52.037 -0.009 0.000 0.813 136 A CB -1.242 17.710 19.000 -0.079 0.000 0.861 136 A HN 0.571 nan 8.150 nan 0.000 0.481 137 Y N 0.961 121.267 120.300 0.010 0.000 2.193 137 Y HA -0.269 4.281 4.550 0.000 0.000 0.285 137 Y C 2.512 178.442 175.900 0.050 0.000 1.166 137 Y CA 1.693 59.830 58.100 0.062 0.000 1.181 137 Y CB -0.139 38.393 38.460 0.121 0.000 0.976 137 Y HN 0.348 nan 8.280 nan 0.000 0.520 138 A N -0.300 122.646 122.820 0.209 0.000 1.897 138 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 138 A C 2.453 180.038 177.584 0.002 0.000 1.181 138 A CA 1.374 53.493 52.037 0.136 0.000 0.620 138 A CB -1.615 17.463 19.000 0.130 0.000 0.821 138 A HN 0.551 nan 8.150 nan 0.000 0.443 139 G N -0.641 108.138 108.800 -0.034 0.000 2.462 139 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.220 139 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.220 139 G C 1.712 176.513 174.900 -0.164 0.000 1.121 139 G CA 1.191 46.243 45.100 -0.080 0.000 0.758 139 G HN 0.575 nan 8.290 nan 0.000 0.559 140 R N -1.371 118.952 120.500 -0.295 0.000 2.087 140 R HA 0.170 4.510 4.340 -0.000 0.000 0.216 140 R C 1.679 177.636 176.300 -0.571 0.000 1.114 140 R CA 0.512 56.292 56.100 -0.533 0.000 1.002 140 R CB -0.056 29.733 30.300 -0.852 0.000 0.903 140 R HN 0.443 nan 8.270 nan 0.000 0.445 141 Y N -1.418 118.708 120.300 -0.290 0.000 2.444 141 Y HA 0.328 4.878 4.550 -0.000 0.000 0.249 141 Y C 1.331 177.170 175.900 -0.102 0.000 1.134 141 Y CA 0.038 57.986 58.100 -0.252 0.000 1.261 141 Y CB 1.787 39.967 38.460 -0.466 0.000 1.143 141 Y HN 0.451 nan 8.280 nan 0.000 0.523 142 G N 1.258 110.087 108.800 0.048 0.000 2.850 142 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.207 142 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.207 142 G C 0.301 175.254 174.900 0.088 0.000 1.302 142 G CA -0.062 45.071 45.100 0.055 0.000 0.832 142 G HN 0.318 nan 8.290 nan 0.000 0.543 143 R N 1.402 121.984 120.500 0.138 0.000 2.832 143 R HA 0.742 5.082 4.340 -0.000 0.000 0.271 143 R C -2.948 173.502 176.300 0.249 0.000 0.996 143 R CA -1.773 54.417 56.100 0.149 0.000 0.977 143 R CB 2.375 32.738 30.300 0.105 0.000 1.168 143 R HN 0.271 nan 8.270 nan 0.000 0.482 144 P HA 0.026 nan 4.420 nan 0.000 0.276 144 P C 0.200 177.487 177.300 -0.021 0.000 1.252 144 P CA -0.559 62.647 63.100 0.176 0.000 0.802 144 P CB 0.510 32.292 31.700 0.136 0.000 1.035 145 F N 0.658 120.286 119.950 -0.536 0.000 2.037 145 F HA -0.249 4.278 4.527 -0.000 0.000 0.296 145 F C 2.024 177.417 175.800 -0.680 0.000 1.132 145 F CA 1.976 59.338 58.000 -1.062 0.000 1.211 145 F CB -0.961 37.300 39.000 -1.231 0.000 0.951 145 F HN 0.281 nan 8.300 nan 0.000 0.503 146 W N 0.464 121.741 121.300 -0.039 0.000 2.402 146 W HA -0.091 4.569 4.660 0.000 0.000 0.286 146 W C 2.509 178.968 176.519 -0.099 0.000 1.221 146 W CA 1.052 58.358 57.345 -0.065 0.000 1.257 146 W CB -0.507 29.026 29.460 0.122 0.000 1.120 146 W HN 0.093 nan 8.180 nan 0.000 0.551 147 E N 0.318 120.610 120.200 0.154 0.000 2.051 147 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 147 E C 1.566 178.167 176.600 0.002 0.000 0.991 147 E CA 1.665 58.118 56.400 0.089 0.000 0.799 147 E CB -0.284 29.473 29.700 0.095 0.000 0.748 147 E HN 0.170 nan 8.360 nan 0.000 0.449 148 D N 0.595 120.954 120.400 -0.069 0.000 2.092 148 D HA -0.147 4.493 4.640 -0.000 0.000 0.193 148 D C 2.047 178.237 176.300 -0.183 0.000 0.994 148 D CA 0.917 54.858 54.000 -0.100 0.000 0.828 148 D CB -0.125 40.646 40.800 -0.049 0.000 0.963 148 D HN 0.070 nan 8.370 nan 0.000 0.450 149 L N -0.187 120.842 121.223 -0.324 0.000 2.083 149 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 149 L C 2.573 179.381 176.870 -0.103 0.000 1.083 149 L CA 0.976 55.648 54.840 -0.280 0.000 0.752 149 L CB -0.697 41.136 42.059 -0.377 0.000 0.899 149 L HN 0.054 nan 8.230 nan 0.000 0.433 150 S N -0.296 115.383 115.700 -0.035 0.000 2.370 150 S HA -0.176 4.294 4.470 -0.000 0.000 0.226 150 S C 1.971 176.560 174.600 -0.019 0.000 1.033 150 S CA 1.526 59.728 58.200 0.004 0.000 1.011 150 S CB -0.014 63.209 63.200 0.038 0.000 0.852 150 S HN 0.506 nan 8.310 nan 0.000 0.457 151 A N -0.333 122.468 122.820 -0.031 0.000 2.081 151 A HA 0.156 4.476 4.320 -0.000 0.000 0.214 151 A C 0.861 178.416 177.584 -0.048 0.000 1.158 151 A CA 0.339 52.359 52.037 -0.029 0.000 0.724 151 A CB 0.070 19.061 19.000 -0.016 0.000 0.826 151 A HN 0.462 nan 8.150 nan 0.000 0.463 152 D N 0.580 120.933 120.400 -0.077 0.000 2.461 152 D HA 0.294 4.934 4.640 -0.000 0.000 0.240 152 D C 1.209 177.447 176.300 -0.103 0.000 1.094 152 D CA 0.170 54.111 54.000 -0.099 0.000 0.868 152 D CB 1.715 42.431 40.800 -0.140 0.000 1.062 152 D HN 0.109 nan 8.370 nan 0.000 0.530 153 V N 2.711 122.579 119.914 -0.077 0.000 2.548 153 V HA -0.016 4.104 4.120 -0.000 0.000 0.249 153 V C 2.010 178.060 176.094 -0.074 0.000 1.055 153 V CA 1.611 63.874 62.300 -0.063 0.000 1.065 153 V CB -0.573 31.223 31.823 -0.045 0.000 0.681 153 V HN 0.446 nan 8.190 nan 0.000 0.462 154 A N 0.344 123.110 122.820 -0.090 0.000 2.015 154 A HA 0.105 4.425 4.320 -0.000 0.000 0.219 154 A C 2.220 179.729 177.584 -0.125 0.000 1.163 154 A CA 1.789 53.768 52.037 -0.098 0.000 0.646 154 A CB -0.542 18.397 19.000 -0.101 0.000 0.806 154 A HN 0.580 nan 8.150 nan 0.000 0.448 155 L N -1.222 119.901 121.223 -0.167 0.000 2.179 155 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 155 L C 2.969 179.758 176.870 -0.135 0.000 1.096 155 L CA 0.824 55.539 54.840 -0.209 0.000 0.779 155 L CB -0.359 41.510 42.059 -0.318 0.000 0.922 155 L HN 0.440 nan 8.230 nan 0.000 0.443 156 A N -0.269 122.492 122.820 -0.098 0.000 1.930 156 A HA -0.175 4.145 4.320 -0.000 0.000 0.215 156 A C 1.803 179.410 177.584 0.039 0.000 1.176 156 A CA 1.473 53.504 52.037 -0.010 0.000 0.632 156 A CB -0.346 18.647 19.000 -0.011 0.000 0.819 156 A HN 0.281 nan 8.150 nan 0.000 0.445 157 D N 0.286 120.677 120.400 -0.016 0.000 2.123 157 D HA -0.142 4.498 4.640 -0.000 0.000 0.196 157 D C 2.448 178.722 176.300 -0.043 0.000 0.992 157 D CA 1.943 55.926 54.000 -0.028 0.000 0.833 157 D CB -0.276 40.496 40.800 -0.047 0.000 0.954 157 D HN 0.572 nan 8.370 nan 0.000 0.455 158 S N -0.658 115.009 115.700 -0.054 0.000 2.436 158 S HA -0.101 4.369 4.470 -0.000 0.000 0.228 158 S C 1.940 176.480 174.600 -0.101 0.000 1.014 158 S CA 0.082 58.227 58.200 -0.091 0.000 0.950 158 S CB -0.566 62.573 63.200 -0.102 0.000 0.784 158 S HN 0.242 nan 8.310 nan 0.000 0.504 159 F N 2.995 122.853 119.950 -0.154 0.000 2.206 159 F HA 0.053 4.580 4.527 -0.000 0.000 0.298 159 F C 1.636 177.382 175.800 -0.089 0.000 1.090 159 F CA 1.419 59.340 58.000 -0.132 0.000 1.323 159 F CB -0.334 38.624 39.000 -0.071 0.000 1.028 159 F HN 0.101 nan 8.300 nan 0.000 0.492 160 D N 0.464 120.821 120.400 -0.073 0.000 2.144 160 D HA -0.106 4.534 4.640 -0.000 0.000 0.200 160 D C 2.366 178.544 176.300 -0.204 0.000 0.978 160 D CA 1.381 55.308 54.000 -0.122 0.000 0.833 160 D CB -0.590 40.206 40.800 -0.006 0.000 0.961 160 D HN 0.375 nan 8.370 nan 0.000 0.470 161 A N 0.611 123.320 122.820 -0.186 0.000 1.930 161 A HA -0.014 4.306 4.320 -0.000 0.000 0.217 161 A C 1.515 178.947 177.584 -0.253 0.000 1.175 161 A CA 0.446 52.376 52.037 -0.179 0.000 0.627 161 A CB -0.454 18.462 19.000 -0.139 0.000 0.815 161 A HN 0.137 nan 8.150 nan 0.000 0.443 165 C N -0.520 118.765 119.300 -0.025 0.000 2.778 165 C HA 0.432 4.892 4.460 -0.000 0.000 0.294 165 C C 0.551 175.549 174.990 0.013 0.000 1.331 165 C CA -0.844 58.173 59.018 -0.002 0.000 1.741 165 C CB -2.171 25.572 27.740 0.005 0.000 2.106 165 C HN 0.816 nan 8.230 nan 0.000 0.603 177 A N 2.483 125.488 122.820 0.308 0.000 3.094 177 A HA 0.435 4.755 4.320 -0.000 0.000 0.288 177 A C -1.073 176.624 177.584 0.189 0.000 1.519 177 A CA -0.228 51.944 52.037 0.226 0.000 1.227 177 A CB -0.577 18.501 19.000 0.130 0.000 1.175 177 A HN 0.388 nan 8.150 nan 0.000 0.568 178 Y N 0.176 120.467 120.300 -0.015 0.000 2.675 178 Y HA 0.568 5.118 4.550 -0.000 0.000 0.328 178 Y C -0.503 175.088 175.900 -0.514 0.000 1.092 178 Y CA -1.345 56.523 58.100 -0.386 0.000 1.190 178 Y CB 1.380 39.386 38.460 -0.756 0.000 1.350 178 Y HN 0.411 nan 8.280 nan 0.000 0.525 179 D N 1.293 121.044 120.400 -1.082 0.000 2.396 179 D HA 0.152 4.792 4.640 -0.000 0.000 0.225 179 D C -0.842 175.122 176.300 -0.560 0.000 1.121 179 D CA -0.147 53.461 54.000 -0.654 0.000 0.853 179 D CB 0.130 40.614 40.800 -0.528 0.000 1.043 179 D HN 0.536 nan 8.370 nan 0.000 0.500 180 W N 2.162 123.519 121.300 0.095 0.000 3.278 180 W HA 0.072 4.732 4.660 -0.000 0.000 0.308 180 W C 2.321 179.005 176.519 0.274 0.000 1.253 180 W CA 0.016 57.496 57.345 0.226 0.000 1.759 180 W CB 0.035 29.627 29.460 0.219 0.000 1.093 180 W HN 0.430 nan 8.180 nan 0.000 0.648 181 S N 0.585 116.478 115.700 0.322 0.000 2.382 181 S HA -0.166 4.304 4.470 -0.000 0.000 0.228 181 S C 1.903 176.500 174.600 -0.004 0.000 1.027 181 S CA 1.256 59.594 58.200 0.229 0.000 0.991 181 S CB -0.651 62.625 63.200 0.127 0.000 0.823 181 S HN 0.152 nan 8.310 nan 0.000 0.469 182 A N 0.930 123.768 122.820 0.029 0.000 2.208 182 A HA 0.476 4.796 4.320 -0.000 0.000 0.209 182 A C 0.816 178.424 177.584 0.040 0.000 1.161 182 A CA 0.024 52.058 52.037 -0.005 0.000 0.782 182 A CB -0.283 18.713 19.000 -0.006 0.000 0.816 182 A HN 0.386 nan 8.150 nan 0.000 0.477 183 V N 0.166 120.171 119.914 0.152 0.000 2.546 183 V HA 0.239 4.359 4.120 -0.000 0.000 0.284 183 V C 1.107 177.325 176.094 0.207 0.000 1.050 183 V CA -0.251 62.196 62.300 0.245 0.000 0.981 183 V CB 1.138 33.245 31.823 0.473 0.000 0.990 183 V HN 0.525 nan 8.190 nan 0.000 0.474 184 R N 0.934 121.544 120.500 0.183 0.000 2.221 184 R HA 0.218 4.558 4.340 -0.000 0.000 0.195 184 R C -0.030 176.411 176.300 0.236 0.000 0.956 184 R CA 0.090 56.291 56.100 0.168 0.000 1.064 184 R CB 0.374 30.736 30.300 0.105 0.000 1.049 184 R HN 0.760 nan 8.270 nan 0.000 0.534 185 H N 0.130 119.263 119.070 0.105 0.000 3.017 185 H HA 0.343 4.899 4.556 -0.000 0.000 0.340 185 H C -1.704 173.675 175.328 0.086 0.000 1.014 185 H CA -0.904 55.186 56.048 0.070 0.000 1.341 185 H CB 1.239 31.030 29.762 0.047 0.000 1.739 185 H HN -0.223 nan 8.280 nan 0.000 0.506 186 V N 6.588 126.488 119.914 -0.025 0.000 2.398 186 V HA 0.285 4.405 4.120 -0.000 0.000 0.286 186 V C 0.031 175.974 176.094 -0.251 0.000 1.026 186 V CA -0.810 61.429 62.300 -0.101 0.000 0.868 186 V CB 1.683 33.493 31.823 -0.022 0.000 0.982 186 V HN 0.675 nan 8.190 nan 0.000 0.443 187 L N 4.038 125.123 121.223 -0.230 0.000 2.277 187 L HA 0.528 4.868 4.340 -0.000 0.000 0.284 187 L C -0.718 176.123 176.870 -0.049 0.000 1.028 187 L CA -0.311 54.433 54.840 -0.160 0.000 0.835 187 L CB 1.309 43.267 42.059 -0.167 0.000 1.215 187 L HN 0.655 nan 8.230 nan 0.000 0.425 188 D N 4.183 124.579 120.400 -0.007 0.000 2.380 188 D HA 0.182 4.822 4.640 -0.000 0.000 0.230 188 D C -0.541 175.796 176.300 0.062 0.000 1.154 188 D CA -0.171 53.853 54.000 0.039 0.000 0.859 188 D CB 1.553 42.390 40.800 0.062 0.000 1.045 188 D HN 0.139 nan 8.370 nan 0.000 0.495 189 V N 3.566 123.519 119.914 0.065 0.000 2.408 189 V HA 0.438 4.558 4.120 -0.000 0.000 0.267 189 V C 1.390 177.604 176.094 0.199 0.000 1.047 189 V CA -0.033 62.334 62.300 0.111 0.000 0.937 189 V CB 0.800 32.648 31.823 0.041 0.000 0.999 189 V HN 0.848 nan 8.190 nan 0.000 0.472 190 G N 4.245 113.194 108.800 0.249 0.000 2.272 190 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.280 190 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.280 190 G C 0.723 175.737 174.900 0.190 0.000 1.067 190 G CA 0.031 45.286 45.100 0.258 0.000 0.902 190 G HN 1.351 nan 8.290 nan 0.000 0.500 191 G N -0.375 108.511 108.800 0.142 0.000 3.332 191 G HA2 0.550 4.510 3.960 -0.000 0.000 0.242 191 G HA3 0.550 4.510 3.960 -0.000 0.000 0.242 191 G C 1.582 176.552 174.900 0.117 0.000 1.276 191 G CA 1.272 46.452 45.100 0.133 0.000 0.988 191 G HN 1.969 nan 8.290 nan 0.000 0.517 192 G N 1.263 110.134 108.800 0.119 0.000 2.614 192 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.303 192 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.303 192 G C 1.105 176.031 174.900 0.044 0.000 1.270 192 G CA 0.470 45.626 45.100 0.093 0.000 0.988 192 G HN 0.949 nan 8.290 nan 0.000 0.551 193 N N 1.647 120.346 118.700 -0.001 0.000 2.383 193 N HA 0.325 5.065 4.740 -0.000 0.000 0.192 193 N C 1.464 176.909 175.510 -0.109 0.000 1.141 193 N CA 0.918 53.928 53.050 -0.067 0.000 0.851 193 N CB 0.272 38.708 38.487 -0.086 0.000 0.976 193 N HN 2.230 nan 8.380 nan 0.000 0.465 194 G N -0.176 108.625 108.800 0.002 0.000 2.141 194 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.231 194 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.231 194 G C 0.417 175.404 174.900 0.146 0.000 0.984 194 G CA -0.264 44.908 45.100 0.120 0.000 0.660 194 G HN 0.656 nan 8.290 nan 0.000 0.525 198 A N 0.374 123.258 122.820 0.107 0.000 1.898 198 A HA 0.198 4.518 4.320 -0.000 0.000 0.216 198 A C 2.253 179.834 177.584 -0.006 0.000 1.181 198 A CA 2.211 54.304 52.037 0.095 0.000 0.620 198 A CB -0.814 18.322 19.000 0.227 0.000 0.819 198 A HN 0.575 nan 8.150 nan 0.000 0.442 199 A N 0.138 122.957 122.820 -0.003 0.000 1.883 199 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 199 A C 2.114 179.632 177.584 -0.110 0.000 1.186 199 A CA 1.650 53.672 52.037 -0.025 0.000 0.624 199 A CB -0.678 18.333 19.000 0.018 0.000 0.822 199 A HN 0.489 nan 8.150 nan 0.000 0.444 200 I N -0.216 120.232 120.570 -0.204 0.000 2.226 200 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 200 I C 2.951 178.793 176.117 -0.459 0.000 1.100 200 I CA 1.172 62.183 61.300 -0.482 0.000 1.374 200 I CB -0.304 37.250 38.000 -0.744 0.000 1.057 200 I HN 0.355 nan 8.210 nan 0.000 0.413 201 A N 0.606 123.236 122.820 -0.316 0.000 1.898 201 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 201 A C 2.282 179.747 177.584 -0.199 0.000 1.181 201 A CA 1.314 53.194 52.037 -0.262 0.000 0.620 201 A CB -0.825 18.042 19.000 -0.222 0.000 0.819 201 A HN 0.383 nan 8.150 nan 0.000 0.442 202 L N -1.281 119.858 121.223 -0.141 0.000 2.201 202 L HA -0.095 4.245 4.340 -0.000 0.000 0.212 202 L C 2.769 179.582 176.870 -0.094 0.000 1.105 202 L CA 1.060 55.846 54.840 -0.091 0.000 0.775 202 L CB -0.295 41.736 42.059 -0.047 0.000 0.913 202 L HN 0.359 nan 8.230 nan 0.000 0.440 203 R N 0.070 120.498 120.500 -0.120 0.000 2.210 203 R HA 0.127 4.467 4.340 -0.000 0.000 0.203 203 R C 0.298 176.531 176.300 -0.112 0.000 1.010 203 R CA 0.699 56.751 56.100 -0.080 0.000 1.008 203 R CB 0.344 30.620 30.300 -0.040 0.000 0.923 203 R HN 0.207 nan 8.270 nan 0.000 0.469 204 A N 1.298 123.978 122.820 -0.234 0.000 2.842 204 A HA 0.386 4.706 4.320 -0.000 0.000 0.339 204 A C -2.205 175.099 177.584 -0.468 0.000 1.177 204 A CA -1.348 50.466 52.037 -0.372 0.000 0.797 204 A CB 1.101 19.891 19.000 -0.351 0.000 1.094 204 A HN -0.017 nan 8.150 nan 0.000 0.474 205 P HA -0.197 nan 4.420 nan 0.000 0.222 205 P C 1.134 178.349 177.300 -0.142 0.000 1.147 205 P CA 1.433 64.419 63.100 -0.191 0.000 0.790 205 P CB -0.233 31.411 31.700 -0.093 0.000 0.780 206 H N -2.308 116.767 119.070 0.009 0.000 2.546 206 H HA 0.082 4.638 4.556 -0.000 0.000 0.277 206 H C 0.655 175.991 175.328 0.014 0.000 1.004 206 H CA -0.345 55.712 56.048 0.016 0.000 1.231 206 H CB -0.369 29.414 29.762 0.036 0.000 1.382 206 H HN 0.091 nan 8.280 nan 0.000 0.580 207 L N 1.857 123.132 121.223 0.087 0.000 2.418 207 L HA 0.268 4.608 4.340 -0.000 0.000 0.265 207 L C 0.365 177.265 176.870 0.050 0.000 1.143 207 L CA -0.342 54.592 54.840 0.157 0.000 0.809 207 L CB 1.244 43.301 42.059 -0.002 0.000 1.124 207 L HN 0.151 nan 8.230 nan 0.000 0.456 208 R N 1.026 121.577 120.500 0.085 0.000 2.732 208 R HA 0.761 5.101 4.340 -0.000 0.000 0.278 208 R C -0.929 175.450 176.300 0.131 0.000 0.976 208 R CA -0.547 55.582 56.100 0.048 0.000 0.963 208 R CB 1.749 32.044 30.300 -0.008 0.000 1.150 208 R HN 0.840 nan 8.270 nan 0.000 0.478 209 G N 0.498 109.335 108.800 0.062 0.000 2.620 209 G HA2 0.517 4.477 3.960 -0.000 0.000 0.301 209 G HA3 0.517 4.477 3.960 -0.000 0.000 0.301 209 G C -1.447 173.492 174.900 0.065 0.000 1.347 209 G CA -0.215 44.901 45.100 0.027 0.000 0.971 209 G HN 0.438 nan 8.290 nan 0.000 0.488 210 T N 0.781 115.375 114.554 0.068 0.000 2.971 210 T HA 0.476 4.826 4.350 -0.000 0.000 0.304 210 T C -1.164 173.558 174.700 0.037 0.000 1.038 210 T CA -0.353 61.795 62.100 0.079 0.000 1.007 210 T CB 1.700 70.676 68.868 0.179 0.000 1.055 210 T HN 0.524 nan 8.240 nan 0.000 0.451 211 L N 4.093 125.360 121.223 0.074 0.000 2.322 211 L HA 0.822 5.162 4.340 -0.000 0.000 0.281 211 L C -1.142 175.779 176.870 0.085 0.000 1.014 211 L CA -0.535 54.367 54.840 0.104 0.000 0.815 211 L CB 1.315 43.496 42.059 0.203 0.000 1.247 211 L HN 0.458 nan 8.230 nan 0.000 0.421 212 V N 4.642 124.595 119.914 0.067 0.000 2.417 212 V HA 0.699 4.819 4.120 -0.000 0.000 0.291 212 V C -0.305 175.800 176.094 0.019 0.000 1.024 212 V CA -0.487 61.836 62.300 0.039 0.000 0.861 212 V CB 1.362 33.207 31.823 0.037 0.000 0.985 212 V HN 0.755 nan 8.190 nan 0.000 0.436 213 E N 2.450 122.636 120.200 -0.025 0.000 2.423 213 E HA 0.496 4.846 4.350 -0.000 0.000 0.280 213 E C -0.933 175.606 176.600 -0.101 0.000 1.030 213 E CA -0.717 55.645 56.400 -0.063 0.000 0.812 213 E CB 2.397 32.097 29.700 -0.000 0.000 1.313 213 E HN 0.440 nan 8.360 nan 0.000 0.456 214 L N 0.945 122.087 121.223 -0.135 0.000 2.456 214 L HA 0.063 4.403 4.340 -0.000 0.000 0.266 214 L C 1.794 178.639 176.870 -0.042 0.000 1.258 214 L CA 0.538 55.317 54.840 -0.102 0.000 0.823 214 L CB 0.002 42.001 42.059 -0.100 0.000 1.100 214 L HN 0.784 nan 8.230 nan 0.000 0.531 215 A N 1.046 123.848 122.820 -0.029 0.000 1.902 215 A HA -0.098 4.222 4.320 -0.000 0.000 0.217 215 A C 2.063 179.641 177.584 -0.009 0.000 1.181 215 A CA 1.838 53.865 52.037 -0.016 0.000 0.623 215 A CB -1.209 17.784 19.000 -0.013 0.000 0.818 215 A HN 0.979 nan 8.150 nan 0.000 0.443 216 G N -0.067 108.733 108.800 0.000 0.000 2.464 216 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.214 216 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.214 216 G C -0.241 174.661 174.900 0.004 0.000 1.218 216 G CA 1.130 46.233 45.100 0.005 0.000 0.794 216 G HN 0.459 nan 8.290 nan 0.000 0.542 217 P HA -0.143 nan 4.420 nan 0.000 0.217 217 P C 2.089 179.380 177.300 -0.015 0.000 1.151 217 P CA 2.201 65.311 63.100 0.018 0.000 0.849 217 P CB -0.148 31.583 31.700 0.052 0.000 0.787 218 A N -0.391 122.423 122.820 -0.010 0.000 1.930 218 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 218 A C 2.341 179.908 177.584 -0.027 0.000 1.175 218 A CA 1.899 53.932 52.037 -0.007 0.000 0.627 218 A CB -1.105 17.896 19.000 0.002 0.000 0.815 218 A HN 0.194 nan 8.150 nan 0.000 0.443 219 E N 0.177 120.357 120.200 -0.032 0.000 2.072 219 E HA -0.104 4.246 4.350 -0.000 0.000 0.190 219 E C 2.066 178.619 176.600 -0.079 0.000 0.982 219 E CA 1.187 57.561 56.400 -0.042 0.000 0.803 219 E CB -0.282 29.400 29.700 -0.030 0.000 0.755 219 E HN 0.538 nan 8.360 nan 0.000 0.453 220 R N -0.126 120.324 120.500 -0.084 0.000 2.152 220 R HA -0.034 4.306 4.340 -0.000 0.000 0.232 220 R C 2.232 178.401 176.300 -0.217 0.000 1.117 220 R CA 1.095 57.124 56.100 -0.117 0.000 0.981 220 R CB -0.283 29.964 30.300 -0.087 0.000 0.870 220 R HN 0.274 nan 8.270 nan 0.000 0.451 221 A N 0.648 123.314 122.820 -0.257 0.000 1.930 221 A HA -0.092 4.228 4.320 -0.000 0.000 0.215 221 A C 2.028 179.169 177.584 -0.737 0.000 1.176 221 A CA 0.744 52.444 52.037 -0.562 0.000 0.632 221 A CB -0.252 18.549 19.000 -0.333 0.000 0.819 221 A HN 0.155 nan 8.150 nan 0.000 0.445 222 R N -0.522 119.820 120.500 -0.264 0.000 2.091 222 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 222 R C 2.458 178.685 176.300 -0.122 0.000 1.136 222 R CA 1.850 57.896 56.100 -0.090 0.000 0.959 222 R CB -0.188 30.103 30.300 -0.014 0.000 0.856 222 R HN 0.511 nan 8.270 nan 0.000 0.437 223 R N -0.542 119.863 120.500 -0.158 0.000 2.066 223 R HA -0.076 4.264 4.340 -0.000 0.000 0.232 223 R C 2.387 178.601 176.300 -0.143 0.000 1.131 223 R CA 1.304 57.334 56.100 -0.116 0.000 0.955 223 R CB -0.310 29.929 30.300 -0.101 0.000 0.851 223 R HN 0.139 nan 8.270 nan 0.000 0.432 224 R N 0.381 120.722 120.500 -0.264 0.000 2.112 224 R HA -0.198 4.142 4.340 -0.000 0.000 0.242 224 R C 2.003 178.229 176.300 -0.124 0.000 1.137 224 R CA 2.042 57.985 56.100 -0.262 0.000 0.944 224 R CB -0.324 29.708 30.300 -0.446 0.000 0.857 224 R HN 0.225 nan 8.270 nan 0.000 0.435 225 F N -0.122 119.821 119.950 -0.011 0.000 2.163 225 F HA -0.060 4.467 4.527 -0.000 0.000 0.297 225 F C 2.674 178.468 175.800 -0.011 0.000 1.094 225 F CA 0.302 58.294 58.000 -0.012 0.000 1.290 225 F CB -0.336 38.658 39.000 -0.010 0.000 1.017 225 F HN 0.196 nan 8.300 nan 0.000 0.483 226 A N 0.220 123.126 122.820 0.143 0.000 1.902 226 A HA -0.211 4.109 4.320 -0.000 0.000 0.217 226 A C 1.787 179.400 177.584 0.048 0.000 1.181 226 A CA 2.140 54.224 52.037 0.078 0.000 0.623 226 A CB -0.758 18.267 19.000 0.042 0.000 0.818 226 A HN 0.239 nan 8.150 nan 0.000 0.443 227 D N -0.321 120.095 120.400 0.027 0.000 2.178 227 D HA 0.038 4.678 4.640 -0.000 0.000 0.202 227 D C 2.031 178.348 176.300 0.027 0.000 0.974 227 D CA 1.315 55.323 54.000 0.015 0.000 0.841 227 D CB -0.195 40.601 40.800 -0.007 0.000 0.953 227 D HN 0.426 nan 8.370 nan 0.000 0.478 228 A N -0.449 122.402 122.820 0.052 0.000 2.123 228 A HA 0.376 4.696 4.320 -0.000 0.000 0.214 228 A C 1.688 179.298 177.584 0.045 0.000 1.152 228 A CA 1.175 53.244 52.037 0.054 0.000 0.728 228 A CB -0.072 18.981 19.000 0.089 0.000 0.814 228 A HN 0.244 nan 8.150 nan 0.000 0.464 229 G N -1.281 107.548 108.800 0.049 0.000 2.165 229 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.226 229 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.226 229 G C 0.356 175.272 174.900 0.027 0.000 1.035 229 G CA 0.323 45.442 45.100 0.032 0.000 0.744 229 G HN 0.493 nan 8.290 nan 0.000 0.501 230 L N -0.594 120.659 121.223 0.051 0.000 2.766 230 L HA 0.427 4.767 4.340 -0.000 0.000 0.242 230 L C 2.567 179.428 176.870 -0.014 0.000 1.136 230 L CA 0.645 55.487 54.840 0.004 0.000 0.933 230 L CB 0.136 42.194 42.059 -0.002 0.000 1.241 230 L HN 0.318 nan 8.230 nan 0.000 0.522 231 A N 0.928 123.774 122.820 0.042 0.000 1.969 231 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 231 A C 1.965 179.549 177.584 0.000 0.000 1.169 231 A CA 1.817 53.883 52.037 0.048 0.000 0.635 231 A CB -0.319 18.724 19.000 0.070 0.000 0.810 231 A HN 0.559 nan 8.150 nan 0.000 0.445 232 D N 0.215 120.609 120.400 -0.010 0.000 2.348 232 D HA -0.169 4.471 4.640 -0.000 0.000 0.216 232 D C 1.395 177.671 176.300 -0.040 0.000 0.970 232 D CA 1.220 55.208 54.000 -0.019 0.000 0.889 232 D CB -0.324 40.468 40.800 -0.012 0.000 0.912 232 D HN 0.715 nan 8.370 nan 0.000 0.524 233 R N -0.644 119.817 120.500 -0.064 0.000 2.541 233 R HA 0.356 4.696 4.340 -0.000 0.000 0.332 233 R C -0.635 175.584 176.300 -0.135 0.000 0.951 233 R CA -0.352 55.699 56.100 -0.083 0.000 1.136 233 R CB 0.654 30.913 30.300 -0.068 0.000 1.449 233 R HN -0.045 nan 8.270 nan 0.000 0.531 234 V N 1.752 121.545 119.914 -0.201 0.000 2.482 234 V HA 0.425 4.545 4.120 -0.000 0.000 0.295 234 V C -0.260 175.680 176.094 -0.257 0.000 1.026 234 V CA -0.579 61.504 62.300 -0.361 0.000 0.856 234 V CB 1.629 32.966 31.823 -0.811 0.000 1.001 234 V HN 0.377 nan 8.190 nan 0.000 0.424 235 T N 2.191 116.672 114.554 -0.120 0.000 2.930 235 T HA 0.833 5.183 4.350 -0.000 0.000 0.290 235 T C -0.843 173.909 174.700 0.088 0.000 1.052 235 T CA -0.684 61.426 62.100 0.017 0.000 1.017 235 T CB 2.067 70.945 68.868 0.018 0.000 1.137 235 T HN 0.322 nan 8.240 nan 0.000 0.511 236 V N 1.465 121.462 119.914 0.138 0.000 2.555 236 V HA 0.804 4.924 4.120 -0.000 0.000 0.302 236 V C 0.137 176.280 176.094 0.082 0.000 1.038 236 V CA -0.920 61.467 62.300 0.145 0.000 0.887 236 V CB 1.251 33.173 31.823 0.164 0.000 0.991 236 V HN 1.287 nan 8.190 nan 0.000 0.434 237 A N 3.356 126.216 122.820 0.066 0.000 2.363 237 A HA 0.605 4.925 4.320 -0.000 0.000 0.296 237 A C -0.168 177.430 177.584 0.023 0.000 1.237 237 A CA -0.557 51.504 52.037 0.040 0.000 0.773 237 A CB 0.621 19.644 19.000 0.038 0.000 1.153 237 A HN 0.929 nan 8.150 nan 0.000 0.473 238 E N 2.346 122.553 120.200 0.012 0.000 2.414 238 E HA 0.451 4.801 4.350 -0.000 0.000 0.263 238 E C 0.445 177.032 176.600 -0.021 0.000 1.000 238 E CA 0.698 57.092 56.400 -0.010 0.000 0.914 238 E CB 0.572 30.266 29.700 -0.010 0.000 0.948 238 E HN 0.993 nan 8.360 nan 0.000 0.444 239 G N 2.752 111.522 108.800 -0.050 0.000 2.349 239 G HA2 0.188 4.148 3.960 -0.000 0.000 0.294 239 G HA3 0.188 4.148 3.960 -0.000 0.000 0.294 239 G C -1.903 172.920 174.900 -0.127 0.000 1.380 239 G CA -0.557 44.507 45.100 -0.060 0.000 0.811 239 G HN 0.556 nan 8.290 nan 0.000 0.519 240 D N -0.331 119.998 120.400 -0.117 0.000 2.549 240 D HA 0.457 5.097 4.640 -0.000 0.000 0.251 240 D C 0.927 177.153 176.300 -0.123 0.000 1.153 240 D CA -0.966 52.923 54.000 -0.186 0.000 0.861 240 D CB 1.069 41.834 40.800 -0.059 0.000 1.207 240 D HN 0.285 nan 8.370 nan 0.000 0.543 241 F N 2.449 122.267 119.950 -0.220 0.000 2.805 241 F HA 0.259 4.786 4.527 -0.000 0.000 0.301 241 F C 0.660 176.156 175.800 -0.508 0.000 1.196 241 F CA -0.634 57.162 58.000 -0.340 0.000 1.439 241 F CB -1.395 37.377 39.000 -0.380 0.000 1.117 241 F HN 0.162 nan 8.300 nan 0.000 0.581 242 F N 0.897 120.937 119.950 0.150 0.000 2.698 242 F HA 0.224 4.751 4.527 -0.000 0.000 0.295 242 F C 1.324 177.113 175.800 -0.019 0.000 1.124 242 F CA 0.002 58.004 58.000 0.003 0.000 1.426 242 F CB 0.051 39.012 39.000 -0.064 0.000 1.120 242 F HN -0.220 nan 8.300 nan 0.000 0.583 243 K N 0.793 121.268 120.400 0.125 0.000 2.095 243 K HA 0.358 4.678 4.320 -0.000 0.000 0.252 243 K C -2.519 174.100 176.600 0.033 0.000 0.977 243 K CA -1.900 54.425 56.287 0.064 0.000 0.900 243 K CB 0.365 32.891 32.500 0.044 0.000 1.060 243 K HN -0.259 nan 8.250 nan 0.000 0.449 244 P HA 0.064 nan 4.420 nan 0.000 0.268 244 P C -0.540 176.765 177.300 0.009 0.000 1.205 244 P CA -0.012 63.093 63.100 0.009 0.000 0.771 244 P CB 0.378 32.083 31.700 0.008 0.000 0.858 245 L N 5.398 126.624 121.223 0.005 0.000 2.397 245 L HA 0.192 4.532 4.340 -0.000 0.000 0.271 245 L C -0.688 176.191 176.870 0.016 0.000 1.148 245 L CA -1.212 53.634 54.840 0.010 0.000 0.825 245 L CB 0.286 42.347 42.059 0.003 0.000 1.117 245 L HN 0.411 nan 8.230 nan 0.000 0.456 246 P HA 0.008 nan 4.420 nan 0.000 0.236 246 P C -0.192 177.132 177.300 0.040 0.000 1.177 246 P CA 0.534 63.650 63.100 0.027 0.000 0.773 246 P CB 0.269 31.985 31.700 0.027 0.000 0.878 247 V N -3.580 116.365 119.914 0.052 0.000 3.160 247 V HA 0.773 4.893 4.120 -0.000 0.000 0.310 247 V C -0.537 175.598 176.094 0.068 0.000 1.181 247 V CA -0.803 61.546 62.300 0.082 0.000 1.047 247 V CB 1.434 33.353 31.823 0.159 0.000 1.068 247 V HN 0.069 nan 8.190 nan 0.000 0.441 248 T N -0.406 114.204 114.554 0.093 0.000 2.895 248 T HA 0.941 5.291 4.350 -0.000 0.000 0.283 248 T C -0.174 174.593 174.700 0.111 0.000 1.014 248 T CA -0.019 62.124 62.100 0.072 0.000 1.037 248 T CB 1.482 70.389 68.868 0.066 0.000 1.006 248 T HN 2.146 nan 8.240 nan 0.000 0.468 249 A N 1.627 124.451 122.820 0.007 0.000 2.556 249 A HA 0.667 4.987 4.320 -0.000 0.000 0.294 249 A C 0.309 177.898 177.584 0.009 0.000 1.091 249 A CA -0.621 51.374 52.037 -0.071 0.000 0.704 249 A CB 1.304 20.039 19.000 -0.442 0.000 1.300 249 A HN 0.936 nan 8.150 nan 0.000 0.406 250 D N -0.528 119.908 120.400 0.059 0.000 2.333 250 D HA 0.209 4.849 4.640 -0.000 0.000 0.208 250 D C 0.083 176.430 176.300 0.078 0.000 0.984 250 D CA 0.502 54.549 54.000 0.078 0.000 0.873 250 D CB 0.204 41.066 40.800 0.104 0.000 0.935 250 D HN 0.209 nan 8.370 nan 0.000 0.521 251 V N 0.895 120.848 119.914 0.065 0.000 2.588 251 V HA 0.422 4.542 4.120 -0.000 0.000 0.304 251 V C -0.537 175.559 176.094 0.004 0.000 1.042 251 V CA -1.049 61.290 62.300 0.066 0.000 0.877 251 V CB 2.344 34.263 31.823 0.160 0.000 0.996 251 V HN -0.034 nan 8.190 nan 0.000 0.425 252 V N 5.450 125.365 119.914 0.002 0.000 2.555 252 V HA 0.567 4.687 4.120 -0.000 0.000 0.302 252 V C -0.655 175.443 176.094 0.007 0.000 1.038 252 V CA -0.665 61.626 62.300 -0.015 0.000 0.887 252 V CB 1.842 33.650 31.823 -0.024 0.000 0.991 252 V HN 0.648 nan 8.190 nan 0.000 0.434 253 L N 5.931 127.164 121.223 0.016 0.000 2.341 253 L HA 0.658 4.998 4.340 -0.000 0.000 0.278 253 L C -0.970 175.920 176.870 0.034 0.000 1.005 253 L CA -0.170 54.694 54.840 0.039 0.000 0.818 253 L CB 1.531 43.632 42.059 0.070 0.000 1.259 253 L HN 0.585 nan 8.230 nan 0.000 0.418 254 L N 4.481 125.723 121.223 0.032 0.000 2.366 254 L HA 0.430 4.770 4.340 -0.000 0.000 0.266 254 L C -0.243 176.659 176.870 0.053 0.000 1.010 254 L CA -0.154 54.697 54.840 0.019 0.000 0.879 254 L CB 1.542 43.576 42.059 -0.041 0.000 1.228 254 L HN 0.678 nan 8.230 nan 0.000 0.439 255 S N 2.947 118.715 115.700 0.113 0.000 2.461 255 S HA 0.441 4.911 4.470 -0.000 0.000 0.322 255 S C 0.110 174.888 174.600 0.298 0.000 1.063 255 S CA -0.279 58.032 58.200 0.185 0.000 1.120 255 S CB -0.079 63.250 63.200 0.214 0.000 0.968 255 S HN 0.476 nan 8.310 nan 0.000 0.467 256 F N 2.791 122.782 119.950 0.069 0.000 3.027 256 F HA -0.210 4.317 4.527 -0.000 0.000 0.276 256 F C 0.953 176.847 175.800 0.157 0.000 0.967 256 F CA 0.389 58.447 58.000 0.097 0.000 0.929 256 F CB -1.911 37.126 39.000 0.061 0.000 0.873 256 F HN 0.434 nan 8.300 nan 0.000 0.787 257 V N -0.685 119.350 119.914 0.202 0.000 2.690 257 V HA -0.096 4.024 4.120 -0.000 0.000 0.240 257 V C 2.084 178.326 176.094 0.248 0.000 1.078 257 V CA 1.255 63.697 62.300 0.236 0.000 1.102 257 V CB -0.159 31.727 31.823 0.104 0.000 0.800 257 V HN 0.443 nan 8.190 nan 0.000 0.479 258 L N 0.875 122.173 121.223 0.125 0.000 2.083 258 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 258 L C 2.463 179.435 176.870 0.170 0.000 1.083 258 L CA 1.840 56.766 54.840 0.144 0.000 0.752 258 L CB -0.697 41.379 42.059 0.029 0.000 0.899 258 L HN 0.453 nan 8.230 nan 0.000 0.433 259 L N -2.473 118.814 121.223 0.106 0.000 2.450 259 L HA -0.117 4.223 4.340 -0.000 0.000 0.224 259 L C 1.560 178.452 176.870 0.036 0.000 1.149 259 L CA 1.432 56.323 54.840 0.084 0.000 0.816 259 L CB -0.700 41.420 42.059 0.103 0.000 0.932 259 L HN 0.264 nan 8.230 nan 0.000 0.449 260 N N -1.380 117.308 118.700 -0.021 0.000 2.494 260 N HA 0.021 4.761 4.740 -0.000 0.000 0.182 260 N C -0.494 174.664 175.510 -0.586 0.000 1.076 260 N CA 0.399 53.253 53.050 -0.327 0.000 0.908 260 N CB 0.041 38.262 38.487 -0.443 0.000 0.967 260 N HN 0.394 nan 8.380 nan 0.000 0.449 261 W N 0.771 122.161 121.300 0.150 0.000 2.799 261 W HA 0.353 5.013 4.660 -0.000 0.000 0.349 261 W C 0.232 176.807 176.519 0.094 0.000 1.100 261 W CA -1.030 56.406 57.345 0.151 0.000 1.174 261 W CB 0.754 30.308 29.460 0.156 0.000 1.427 261 W HN -0.255 nan 8.180 nan 0.000 0.547 262 S N 0.192 116.118 115.700 0.377 0.000 2.600 262 S HA 0.019 4.489 4.470 -0.000 0.000 0.265 262 S C 0.725 175.436 174.600 0.184 0.000 1.325 262 S CA -0.090 58.239 58.200 0.216 0.000 1.002 262 S CB 0.858 64.169 63.200 0.186 0.000 0.921 262 S HN 0.534 nan 8.310 nan 0.000 0.554 263 D N 0.888 121.355 120.400 0.112 0.000 2.133 263 D HA -0.192 4.448 4.640 -0.000 0.000 0.192 263 D C 1.769 178.110 176.300 0.069 0.000 1.001 263 D CA 2.050 56.095 54.000 0.074 0.000 0.844 263 D CB -0.436 40.392 40.800 0.047 0.000 0.944 263 D HN 0.894 nan 8.370 nan 0.000 0.447 264 E N 0.240 120.486 120.200 0.077 0.000 2.051 264 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 264 E C 1.378 178.022 176.600 0.073 0.000 0.991 264 E CA 1.322 57.758 56.400 0.060 0.000 0.799 264 E CB 0.169 29.901 29.700 0.053 0.000 0.748 264 E HN 0.150 nan 8.360 nan 0.000 0.449 265 D N 0.081 120.562 120.400 0.135 0.000 2.123 265 D HA -0.086 4.554 4.640 -0.000 0.000 0.200 265 D C 1.865 178.197 176.300 0.054 0.000 0.976 265 D CA 1.179 55.285 54.000 0.175 0.000 0.831 265 D CB -0.286 40.681 40.800 0.278 0.000 0.974 265 D HN 0.298 nan 8.370 nan 0.000 0.469 266 A N 1.029 123.897 122.820 0.079 0.000 1.940 266 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 266 A C 2.160 179.684 177.584 -0.101 0.000 1.176 266 A CA 1.010 53.032 52.037 -0.026 0.000 0.631 266 A CB -0.672 18.364 19.000 0.062 0.000 0.814 266 A HN 0.225 nan 8.150 nan 0.000 0.446 267 L N -0.174 121.020 121.223 -0.047 0.000 2.093 267 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 267 L C 2.630 179.453 176.870 -0.079 0.000 1.085 267 L CA 2.722 57.524 54.840 -0.064 0.000 0.755 267 L CB -0.804 41.237 42.059 -0.031 0.000 0.904 267 L HN 0.483 nan 8.230 nan 0.000 0.435 268 T N -2.245 112.279 114.554 -0.050 0.000 3.055 268 T HA -0.042 4.308 4.350 -0.000 0.000 0.265 268 T C 1.890 176.504 174.700 -0.143 0.000 1.111 268 T CA 1.067 63.145 62.100 -0.038 0.000 1.118 268 T CB -0.368 68.539 68.868 0.065 0.000 0.909 268 T HN 0.363 nan 8.240 nan 0.000 0.501 269 I N 0.279 120.668 120.570 -0.303 0.000 2.333 269 I HA 0.027 4.197 4.170 -0.000 0.000 0.246 269 I C 2.414 178.343 176.117 -0.312 0.000 1.106 269 I CA 0.817 61.828 61.300 -0.482 0.000 1.411 269 I CB -0.218 37.299 38.000 -0.806 0.000 1.082 269 I HN 0.230 nan 8.210 nan 0.000 0.420 270 L N 0.311 121.386 121.223 -0.247 0.000 2.046 270 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 270 L C 2.768 179.544 176.870 -0.157 0.000 1.077 270 L CA 1.531 56.248 54.840 -0.204 0.000 0.747 270 L CB -0.488 41.451 42.059 -0.201 0.000 0.896 270 L HN 0.166 nan 8.230 nan 0.000 0.432 271 R N -0.433 119.991 120.500 -0.127 0.000 2.092 271 R HA -0.091 4.249 4.340 -0.000 0.000 0.231 271 R C 2.365 178.618 176.300 -0.079 0.000 1.119 271 R CA 1.099 57.146 56.100 -0.089 0.000 0.970 271 R CB -0.689 29.573 30.300 -0.064 0.000 0.864 271 R HN 0.427 nan 8.270 nan 0.000 0.440 272 G N 0.657 109.400 108.800 -0.095 0.000 2.440 272 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.218 272 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.218 272 G C 1.444 176.298 174.900 -0.077 0.000 1.154 272 G CA 1.042 46.094 45.100 -0.080 0.000 0.767 272 G HN 0.349 nan 8.290 nan 0.000 0.552 273 C N -0.260 118.977 119.300 -0.105 0.000 2.440 273 C HA 0.061 4.521 4.460 -0.000 0.000 0.278 273 C C 3.037 177.991 174.990 -0.061 0.000 1.295 273 C CA 0.454 59.420 59.018 -0.087 0.000 1.738 273 C CB -0.835 26.838 27.740 -0.112 0.000 1.987 273 C HN 0.281 nan 8.230 nan 0.000 0.492 274 V N 0.652 120.526 119.914 -0.067 0.000 2.407 274 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 274 V C 2.638 178.715 176.094 -0.028 0.000 1.055 274 V CA 1.886 64.159 62.300 -0.046 0.000 1.049 274 V CB -0.618 31.173 31.823 -0.054 0.000 0.662 274 V HN 0.474 nan 8.190 nan 0.000 0.455 275 R N -0.246 120.235 120.500 -0.030 0.000 2.115 275 R HA -0.039 4.301 4.340 -0.000 0.000 0.230 275 R C 2.086 178.381 176.300 -0.008 0.000 1.111 275 R CA 1.361 57.450 56.100 -0.017 0.000 0.976 275 R CB -0.336 29.953 30.300 -0.018 0.000 0.870 275 R HN 0.525 nan 8.270 nan 0.000 0.445 276 A N -0.069 122.743 122.820 -0.013 0.000 2.218 276 A HA 0.087 4.407 4.320 -0.000 0.000 0.209 276 A C 0.334 177.917 177.584 -0.001 0.000 1.168 276 A CA -0.149 51.885 52.037 -0.004 0.000 0.804 276 A CB 0.125 19.117 19.000 -0.012 0.000 0.834 276 A HN 0.137 nan 8.150 nan 0.000 0.482 277 L N 1.655 122.877 121.223 -0.003 0.000 2.456 277 L HA 0.205 4.545 4.340 -0.000 0.000 0.277 277 L C 0.329 177.210 176.870 0.019 0.000 1.124 277 L CA 0.064 54.909 54.840 0.008 0.000 0.880 277 L CB -0.080 41.984 42.059 0.008 0.000 1.192 277 L HN 0.338 nan 8.230 nan 0.000 0.463 278 E N 5.918 126.136 120.200 0.029 0.000 2.422 278 E HA 0.110 4.460 4.350 -0.000 0.000 0.260 278 E C -2.097 174.522 176.600 0.032 0.000 1.108 278 E CA -1.383 55.038 56.400 0.036 0.000 0.943 278 E CB 0.274 30.004 29.700 0.050 0.000 0.961 278 E HN 0.453 nan 8.360 nan 0.000 0.443 279 P HA -0.050 nan 4.420 nan 0.000 0.260 279 P C 0.229 177.546 177.300 0.029 0.000 1.172 279 P CA 1.152 64.267 63.100 0.025 0.000 0.760 279 P CB 0.264 31.977 31.700 0.022 0.000 0.773 280 G N 2.193 111.010 108.800 0.028 0.000 2.155 280 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.257 280 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.257 280 G C 0.657 175.582 174.900 0.041 0.000 0.983 280 G CA -0.095 45.023 45.100 0.031 0.000 0.676 280 G HN 0.887 nan 8.290 nan 0.000 0.528 281 G N -1.022 107.805 108.800 0.045 0.000 2.653 281 G HA2 0.573 4.533 3.960 -0.000 0.000 0.265 281 G HA3 0.573 4.533 3.960 -0.000 0.000 0.265 281 G C -0.039 174.898 174.900 0.062 0.000 1.237 281 G CA -0.534 44.599 45.100 0.054 0.000 0.946 281 G HN 0.365 nan 8.290 nan 0.000 0.522 282 R N -0.723 119.819 120.500 0.069 0.000 2.575 282 R HA 0.326 4.666 4.340 -0.000 0.000 0.293 282 R C -1.380 174.959 176.300 0.064 0.000 0.983 282 R CA -0.945 55.201 56.100 0.077 0.000 0.887 282 R CB 1.654 32.011 30.300 0.094 0.000 1.184 282 R HN 0.380 nan 8.270 nan 0.000 0.445 283 L N 3.903 125.190 121.223 0.107 0.000 2.264 283 L HA 0.435 4.775 4.340 -0.000 0.000 0.289 283 L C -0.913 176.043 176.870 0.143 0.000 1.044 283 L CA -0.131 54.776 54.840 0.110 0.000 0.807 283 L CB 0.687 42.815 42.059 0.115 0.000 1.192 283 L HN 0.494 nan 8.230 nan 0.000 0.425 284 L N 6.298 127.554 121.223 0.053 0.000 2.272 284 L HA 0.510 4.850 4.340 -0.000 0.000 0.289 284 L C -0.672 176.252 176.870 0.090 0.000 1.032 284 L CA -0.817 54.041 54.840 0.030 0.000 0.810 284 L CB 1.596 43.598 42.059 -0.094 0.000 1.205 284 L HN 0.325 nan 8.230 nan 0.000 0.422 285 V N 5.280 125.284 119.914 0.150 0.000 2.370 285 V HA 0.368 4.488 4.120 -0.000 0.000 0.283 285 V C 0.129 176.274 176.094 0.086 0.000 1.023 285 V CA -0.455 61.918 62.300 0.121 0.000 0.857 285 V CB 1.712 33.659 31.823 0.205 0.000 0.985 285 V HN 0.493 nan 8.190 nan 0.000 0.443 286 L N 4.782 126.030 121.223 0.043 0.000 2.276 286 L HA 0.722 5.062 4.340 -0.000 0.000 0.286 286 L C -0.510 176.129 176.870 -0.383 0.000 1.024 286 L CA -0.010 54.853 54.840 0.039 0.000 0.826 286 L CB 1.171 43.344 42.059 0.190 0.000 1.211 286 L HN 0.608 nan 8.230 nan 0.000 0.422 287 D N 1.496 121.668 120.400 -0.380 0.000 2.665 287 D HA 0.232 4.872 4.640 -0.000 0.000 0.287 287 D C -1.121 175.058 176.300 -0.201 0.000 1.266 287 D CA -0.780 52.772 54.000 -0.748 0.000 0.830 287 D CB 2.808 43.385 40.800 -0.372 0.000 1.356 287 D HN 0.237 nan 8.370 nan 0.000 0.437 288 R N 0.432 120.892 120.500 -0.068 0.000 2.296 288 R HA 0.600 4.940 4.340 -0.000 0.000 0.323 288 R C -0.940 175.390 176.300 0.050 0.000 1.067 288 R CA -0.065 56.108 56.100 0.123 0.000 0.946 288 R CB 0.364 30.804 30.300 0.233 0.000 0.991 288 R HN 0.304 nan 8.270 nan 0.000 0.448 289 A N 4.942 127.788 122.820 0.043 0.000 3.030 289 A HA 0.284 4.604 4.320 -0.000 0.000 0.335 289 A C -1.103 176.490 177.584 0.015 0.000 1.089 289 A CA -0.846 51.209 52.037 0.030 0.000 0.807 289 A CB 0.034 19.055 19.000 0.035 0.000 1.099 289 A HN 0.710 nan 8.150 nan 0.000 0.474 290 D N 0.530 120.938 120.400 0.013 0.000 2.472 290 D HA 0.336 4.976 4.640 -0.000 0.000 0.237 290 D C -0.006 176.297 176.300 0.005 0.000 1.141 290 D CA 0.918 54.920 54.000 0.004 0.000 0.875 290 D CB 1.318 42.123 40.800 0.009 0.000 1.192 290 D HN 0.184 nan 8.370 nan 0.000 0.450 291 V N 2.986 122.899 119.914 -0.001 0.000 2.789 291 V HA 0.056 4.176 4.120 -0.000 0.000 0.311 291 V C 1.232 177.325 176.094 -0.001 0.000 1.073 291 V CA -0.732 61.567 62.300 -0.001 0.000 0.921 291 V CB 2.166 33.985 31.823 -0.008 0.000 1.009 291 V HN 0.473 nan 8.190 nan 0.000 0.426 292 E N 3.231 123.431 120.200 0.001 0.000 2.169 292 E HA -0.219 4.131 4.350 -0.000 0.000 0.202 292 E C 1.671 178.271 176.600 0.000 0.000 1.016 292 E CA 1.907 58.308 56.400 0.002 0.000 0.817 292 E CB 0.069 29.770 29.700 0.002 0.000 0.736 292 E HN 0.913 nan 8.360 nan 0.000 0.462 293 G N 0.176 108.974 108.800 -0.003 0.000 3.575 293 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.273 293 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.273 293 G C 0.708 175.604 174.900 -0.007 0.000 1.053 293 G CA -0.259 44.838 45.100 -0.004 0.000 0.803 293 G HN -0.012 nan 8.290 nan 0.000 0.528 294 D N 1.712 122.106 120.400 -0.009 0.000 2.170 294 D HA -0.146 4.494 4.640 -0.000 0.000 0.193 294 D C 2.377 178.669 176.300 -0.013 0.000 1.004 294 D CA 2.035 56.025 54.000 -0.016 0.000 0.860 294 D CB -0.135 40.655 40.800 -0.018 0.000 0.931 294 D HN 0.499 nan 8.370 nan 0.000 0.448 295 G N -0.212 108.586 108.800 -0.004 0.000 2.162 295 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 295 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 295 G C 0.440 175.345 174.900 0.008 0.000 0.976 295 G CA 0.761 45.863 45.100 0.003 0.000 0.655 295 G HN 0.722 nan 8.290 nan 0.000 0.533 296 A N -0.015 122.805 122.820 0.001 0.000 2.388 296 A HA 0.522 4.842 4.320 -0.000 0.000 0.257 296 A C 0.374 177.984 177.584 0.045 0.000 1.095 296 A CA 0.356 52.393 52.037 0.000 0.000 0.791 296 A CB 0.467 19.443 19.000 -0.041 0.000 1.029 296 A HN 0.375 nan 8.150 nan 0.000 0.489 297 D N 1.171 121.632 120.400 0.101 0.000 2.346 297 D HA 0.089 4.729 4.640 -0.000 0.000 0.260 297 D C 1.014 177.432 176.300 0.197 0.000 1.252 297 D CA -0.132 53.979 54.000 0.184 0.000 0.895 297 D CB 0.517 41.514 40.800 0.328 0.000 1.097 297 D HN 0.391 nan 8.370 nan 0.000 0.489 298 R N 3.408 123.982 120.500 0.124 0.000 2.280 298 R HA -0.096 4.244 4.340 -0.000 0.000 0.207 298 R C 1.669 178.005 176.300 0.059 0.000 1.043 298 R CA 0.055 56.204 56.100 0.081 0.000 1.006 298 R CB -0.641 29.686 30.300 0.045 0.000 0.885 298 R HN 0.553 nan 8.270 nan 0.000 0.467 299 F N 0.737 120.644 119.950 -0.073 0.000 2.095 299 F HA -0.237 4.290 4.527 -0.000 0.000 0.298 299 F C 1.636 177.276 175.800 -0.266 0.000 1.104 299 F CA 1.642 59.500 58.000 -0.236 0.000 1.232 299 F CB -0.294 38.445 39.000 -0.435 0.000 0.987 299 F HN -0.129 nan 8.300 nan 0.000 0.475 300 F N -0.190 119.886 119.950 0.210 0.000 2.259 300 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 300 F C 2.554 178.428 175.800 0.123 0.000 1.088 300 F CA 1.135 59.250 58.000 0.192 0.000 1.358 300 F CB -0.915 38.303 39.000 0.363 0.000 1.040 300 F HN -0.132 nan 8.300 nan 0.000 0.505 301 S N -0.269 115.553 115.700 0.202 0.000 2.359 301 S HA -0.213 4.257 4.470 -0.000 0.000 0.224 301 S C 2.265 176.888 174.600 0.039 0.000 1.035 301 S CA 2.043 60.314 58.200 0.117 0.000 1.018 301 S CB -0.887 62.348 63.200 0.059 0.000 0.876 301 S HN 0.560 nan 8.310 nan 0.000 0.448 302 T N 0.842 115.357 114.554 -0.065 0.000 2.896 302 T HA 0.087 4.437 4.350 -0.000 0.000 0.263 302 T C 1.791 176.383 174.700 -0.179 0.000 1.050 302 T CA 0.803 62.831 62.100 -0.119 0.000 1.140 302 T CB -0.590 68.186 68.868 -0.154 0.000 0.877 302 T HN 0.179 nan 8.240 nan 0.000 0.457 303 L N 0.878 121.904 121.223 -0.328 0.000 1.970 303 L HA 0.073 4.413 4.340 -0.000 0.000 0.212 303 L C 2.376 179.166 176.870 -0.132 0.000 1.071 303 L CA 1.669 56.302 54.840 -0.345 0.000 0.751 303 L CB -1.029 40.719 42.059 -0.518 0.000 0.889 303 L HN 0.281 nan 8.230 nan 0.000 0.432 304 L N -0.221 120.994 121.223 -0.013 0.000 2.083 304 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 304 L C 2.109 178.985 176.870 0.010 0.000 1.083 304 L CA 2.220 57.090 54.840 0.051 0.000 0.752 304 L CB -0.950 41.228 42.059 0.198 0.000 0.899 304 L HN 0.560 nan 8.230 nan 0.000 0.433 305 D N -0.961 119.444 120.400 0.009 0.000 2.117 305 D HA -0.218 4.422 4.640 -0.000 0.000 0.197 305 D C 2.171 178.445 176.300 -0.043 0.000 0.987 305 D CA 1.567 55.562 54.000 -0.007 0.000 0.829 305 D CB -0.113 40.686 40.800 -0.001 0.000 0.961 305 D HN 0.424 nan 8.370 nan 0.000 0.460 306 L N -0.281 120.920 121.223 -0.036 0.000 2.093 306 L HA -0.022 4.318 4.340 -0.000 0.000 0.208 306 L C 1.822 178.692 176.870 -0.000 0.000 1.085 306 L CA 0.590 55.441 54.840 0.019 0.000 0.755 306 L CB -0.322 41.799 42.059 0.104 0.000 0.904 306 L HN 0.019 nan 8.230 nan 0.000 0.435 310 T N 1.075 115.447 114.554 -0.303 0.000 2.867 310 T HA 0.132 4.482 4.350 -0.000 0.000 0.268 310 T C 0.905 175.590 174.700 -0.025 0.000 1.057 310 T CA 1.187 63.072 62.100 -0.358 0.000 1.136 310 T CB -0.349 67.914 68.868 -1.007 0.000 0.874 310 T HN 0.133 nan 8.240 nan 0.000 0.466 314 G N 0.324 109.089 108.800 -0.058 0.000 2.543 314 G HA2 0.714 4.674 3.960 -0.000 0.000 0.290 314 G HA3 0.714 4.674 3.960 -0.000 0.000 0.290 314 G C -0.096 174.800 174.900 -0.007 0.000 1.310 314 G CA -0.670 44.407 45.100 -0.037 0.000 1.025 314 G HN 0.797 nan 8.290 nan 0.000 0.502 315 R N -1.755 118.758 120.500 0.021 0.000 2.604 315 R HA 0.502 4.842 4.340 -0.000 0.000 0.270 315 R C -1.866 174.458 176.300 0.041 0.000 1.052 315 R CA -0.806 55.309 56.100 0.024 0.000 0.902 315 R CB 1.437 31.756 30.300 0.031 0.000 1.233 315 R HN 0.325 nan 8.270 nan 0.000 0.455 316 V N 3.229 123.168 119.914 0.042 0.000 2.530 316 V HA 0.351 4.471 4.120 -0.000 0.000 0.282 316 V C 0.342 176.464 176.094 0.046 0.000 1.048 316 V CA -0.217 62.120 62.300 0.061 0.000 0.997 316 V CB 1.005 32.879 31.823 0.085 0.000 0.987 316 V HN 0.627 nan 8.190 nan 0.000 0.477 317 R N 2.386 122.912 120.500 0.044 0.000 2.589 317 R HA 0.501 4.841 4.340 -0.000 0.000 0.293 317 R C 0.166 176.487 176.300 0.036 0.000 0.963 317 R CA -0.571 55.551 56.100 0.037 0.000 0.905 317 R CB 1.940 32.262 30.300 0.035 0.000 1.144 317 R HN 0.856 nan 8.270 nan 0.000 0.459 318 T N -0.939 113.634 114.554 0.032 0.000 2.802 318 T HA 0.010 4.360 4.350 -0.000 0.000 0.305 318 T C 1.427 176.148 174.700 0.035 0.000 1.053 318 T CA -0.598 61.519 62.100 0.029 0.000 1.058 318 T CB 1.133 70.015 68.868 0.023 0.000 0.988 318 T HN 0.585 nan 8.240 nan 0.000 0.539 319 R N 0.951 121.470 120.500 0.032 0.000 2.113 319 R HA -0.194 4.146 4.340 -0.000 0.000 0.244 319 R C 1.410 177.742 176.300 0.054 0.000 1.142 319 R CA 2.541 58.666 56.100 0.041 0.000 0.953 319 R CB -1.119 29.195 30.300 0.023 0.000 0.860 319 R HN 0.796 nan 8.270 nan 0.000 0.438 320 D N 0.371 120.794 120.400 0.039 0.000 2.117 320 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 320 D C 1.918 178.245 176.300 0.045 0.000 0.987 320 D CA 1.248 55.273 54.000 0.041 0.000 0.829 320 D CB -0.224 40.592 40.800 0.028 0.000 0.961 320 D HN 0.468 nan 8.370 nan 0.000 0.460 321 E N 0.074 120.297 120.200 0.038 0.000 2.072 321 E HA -0.102 4.248 4.350 -0.000 0.000 0.191 321 E C 2.274 178.896 176.600 0.037 0.000 0.985 321 E CA 0.483 56.903 56.400 0.034 0.000 0.801 321 E CB 0.193 29.910 29.700 0.029 0.000 0.750 321 E HN 0.050 nan 8.360 nan 0.000 0.452 322 V N 0.495 120.441 119.914 0.054 0.000 2.307 322 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 322 V C 2.261 178.404 176.094 0.082 0.000 1.045 322 V CA 1.313 63.650 62.300 0.061 0.000 1.024 322 V CB -0.361 31.523 31.823 0.103 0.000 0.651 322 V HN 0.147 nan 8.190 nan 0.000 0.449 323 V N 0.133 120.140 119.914 0.154 0.000 2.427 323 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 323 V C 2.294 178.447 176.094 0.099 0.000 1.051 323 V CA 2.051 64.484 62.300 0.221 0.000 1.048 323 V CB -0.684 31.262 31.823 0.205 0.000 0.666 323 V HN 0.537 nan 8.190 nan 0.000 0.456 324 D N -0.078 120.356 120.400 0.056 0.000 2.097 324 D HA -0.151 4.489 4.640 -0.000 0.000 0.195 324 D C 1.994 178.290 176.300 -0.006 0.000 0.989 324 D CA 1.177 55.192 54.000 0.025 0.000 0.827 324 D CB -0.332 40.481 40.800 0.022 0.000 0.966 324 D HN 0.327 nan 8.370 nan 0.000 0.456 325 L N 1.000 122.211 121.223 -0.019 0.000 2.042 325 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 325 L C 2.129 178.935 176.870 -0.108 0.000 1.076 325 L CA 1.973 56.782 54.840 -0.050 0.000 0.749 325 L CB -0.725 41.307 42.059 -0.046 0.000 0.893 325 L HN -0.013 nan 8.230 nan 0.000 0.432 326 A N -0.653 122.060 122.820 -0.179 0.000 1.933 326 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 326 A C 2.362 179.825 177.584 -0.203 0.000 1.175 326 A CA 1.486 53.315 52.037 -0.348 0.000 0.628 326 A CB -1.595 16.914 19.000 -0.818 0.000 0.814 326 A HN 0.543 nan 8.150 nan 0.000 0.444 327 G N -0.602 108.146 108.800 -0.086 0.000 2.469 327 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.219 327 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.219 327 G C 1.774 176.651 174.900 -0.039 0.000 1.150 327 G CA 1.360 46.443 45.100 -0.030 0.000 0.763 327 G HN 0.503 nan 8.290 nan 0.000 0.561 328 S N 0.726 116.398 115.700 -0.048 0.000 2.423 328 S HA 0.115 4.585 4.470 -0.000 0.000 0.231 328 S C 2.470 177.039 174.600 -0.052 0.000 1.014 328 S CA 0.875 59.051 58.200 -0.040 0.000 0.965 328 S CB -0.102 63.078 63.200 -0.034 0.000 0.785 328 S HN 0.574 nan 8.310 nan 0.000 0.495 329 A N 0.308 123.079 122.820 -0.081 0.000 2.238 329 A HA 0.509 4.829 4.320 -0.000 0.000 0.208 329 A C 1.489 179.028 177.584 -0.075 0.000 1.177 329 A CA 0.680 52.664 52.037 -0.088 0.000 0.804 329 A CB -0.509 18.412 19.000 -0.131 0.000 0.823 329 A HN 0.834 nan 8.150 nan 0.000 0.482 330 G N -1.402 107.362 108.800 -0.061 0.000 2.131 330 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.201 330 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.201 330 G C -0.215 174.671 174.900 -0.024 0.000 1.000 330 G CA 0.063 45.143 45.100 -0.034 0.000 0.680 330 G HN 0.393 nan 8.290 nan 0.000 0.514 331 L N 0.286 121.483 121.223 -0.043 0.000 2.346 331 L HA 0.873 5.213 4.340 -0.000 0.000 0.274 331 L C 0.451 177.394 176.870 0.122 0.000 1.007 331 L CA -0.655 54.186 54.840 0.002 0.000 0.818 331 L CB 2.142 44.094 42.059 -0.179 0.000 1.284 331 L HN 0.350 nan 8.230 nan 0.000 0.424 332 A N 2.986 125.942 122.820 0.226 0.000 2.350 332 A HA 0.659 4.979 4.320 -0.000 0.000 0.324 332 A C -1.010 176.741 177.584 0.278 0.000 1.118 332 A CA -0.550 51.621 52.037 0.223 0.000 0.783 332 A CB 1.412 20.475 19.000 0.106 0.000 1.236 332 A HN 0.686 nan 8.150 nan 0.000 0.457 333 L N 2.503 123.809 121.223 0.139 0.000 2.360 333 L HA 0.486 4.826 4.340 -0.000 0.000 0.276 333 L C 1.083 177.866 176.870 -0.144 0.000 1.121 333 L CA 0.380 55.092 54.840 -0.213 0.000 0.845 333 L CB 1.337 43.240 42.059 -0.259 0.000 1.143 333 L HN 0.851 nan 8.230 nan 0.000 0.452 334 A N 3.108 125.813 122.820 -0.192 0.000 1.942 334 A HA 0.322 4.642 4.320 -0.000 0.000 0.209 334 A C 0.564 178.081 177.584 -0.112 0.000 1.214 334 A CA 0.875 52.850 52.037 -0.104 0.000 0.686 334 A CB -0.049 18.914 19.000 -0.062 0.000 0.871 334 A HN 0.748 nan 8.150 nan 0.000 0.460 335 S N -0.715 114.891 115.700 -0.157 0.000 2.587 335 S HA 0.543 5.013 4.470 -0.000 0.000 0.269 335 S C -1.345 173.165 174.600 -0.151 0.000 1.154 335 S CA -0.483 57.643 58.200 -0.122 0.000 0.824 335 S CB 1.177 64.329 63.200 -0.079 0.000 1.118 335 S HN 0.620 nan 8.310 nan 0.000 0.462 336 E N 0.460 120.595 120.200 -0.108 0.000 2.321 336 E HA 0.688 5.038 4.350 -0.000 0.000 0.278 336 E C -1.440 175.121 176.600 -0.064 0.000 0.902 336 E CA -0.995 55.346 56.400 -0.097 0.000 0.758 336 E CB 2.088 31.726 29.700 -0.103 0.000 1.213 336 E HN 0.655 nan 8.360 nan 0.000 0.426 337 R N 1.002 121.471 120.500 -0.051 0.000 2.686 337 R HA 0.426 4.766 4.340 -0.000 0.000 0.283 337 R C -1.017 175.238 176.300 -0.075 0.000 0.978 337 R CA -0.652 55.417 56.100 -0.051 0.000 0.897 337 R CB 2.632 32.914 30.300 -0.031 0.000 1.192 337 R HN 0.560 nan 8.270 nan 0.000 0.457 338 T N 0.973 115.469 114.554 -0.097 0.000 2.856 338 T HA 0.341 4.691 4.350 -0.000 0.000 0.292 338 T C -0.186 174.381 174.700 -0.222 0.000 0.980 338 T CA -0.019 61.989 62.100 -0.154 0.000 1.091 338 T CB 1.497 70.295 68.868 -0.118 0.000 0.936 338 T HN 0.404 nan 8.240 nan 0.000 0.503 339 S N 0.722 116.159 115.700 -0.438 0.000 3.081 339 S HA 0.954 5.424 4.470 -0.000 0.000 0.316 339 S C -0.596 173.626 174.600 -0.630 0.000 1.089 339 S CA -0.120 57.782 58.200 -0.498 0.000 0.897 339 S CB 1.536 64.443 63.200 -0.488 0.000 1.358 339 S HN 1.171 nan 8.310 nan 0.000 0.678 340 G N 0.632 109.145 108.800 -0.478 0.000 2.405 340 G HA2 0.383 4.343 3.960 -0.000 0.000 0.303 340 G HA3 0.383 4.343 3.960 -0.000 0.000 0.303 340 G C -0.811 174.228 174.900 0.231 0.000 1.644 340 G CA -0.090 44.981 45.100 -0.048 0.000 0.899 340 G HN 0.765 nan 8.290 nan 0.000 0.667 341 S N -0.269 115.669 115.700 0.397 0.000 2.561 341 S HA 0.222 4.692 4.470 -0.000 0.000 0.294 341 S C 1.825 176.503 174.600 0.129 0.000 1.294 341 S CA 1.079 59.424 58.200 0.242 0.000 1.055 341 S CB 0.374 63.676 63.200 0.171 0.000 0.819 341 S HN 0.856 nan 8.310 nan 0.000 0.503 342 T N 3.250 117.864 114.554 0.100 0.000 2.985 342 T HA -0.035 4.315 4.350 -0.000 0.000 0.266 342 T C 1.889 176.621 174.700 0.052 0.000 1.076 342 T CA 1.406 63.546 62.100 0.067 0.000 1.135 342 T CB -0.379 68.526 68.868 0.062 0.000 0.890 342 T HN 0.879 nan 8.240 nan 0.000 0.480 343 T N -0.576 114.008 114.554 0.049 0.000 3.046 343 T HA 0.398 4.748 4.350 -0.000 0.000 0.242 343 T C 0.612 175.321 174.700 0.015 0.000 1.018 343 T CA -0.149 61.980 62.100 0.048 0.000 1.131 343 T CB -0.174 68.731 68.868 0.062 0.000 0.904 343 T HN 0.143 nan 8.240 nan 0.000 0.459 344 L N 2.172 123.380 121.223 -0.025 0.000 2.334 344 L HA 0.519 4.859 4.340 -0.000 0.000 0.270 344 L C -2.366 174.449 176.870 -0.092 0.000 1.018 344 L CA -2.781 51.997 54.840 -0.103 0.000 0.811 344 L CB 1.271 43.207 42.059 -0.204 0.000 1.271 344 L HN -0.060 nan 8.230 nan 0.000 0.443 345 P HA 0.138 nan 4.420 nan 0.000 0.260 345 P C -1.043 176.115 177.300 -0.237 0.000 1.651 345 P CA 0.278 63.257 63.100 -0.202 0.000 1.139 345 P CB -0.342 31.225 31.700 -0.222 0.000 1.756 346 F N 2.117 121.945 119.950 -0.203 0.000 3.228 346 F HA 0.210 4.737 4.527 -0.000 0.000 0.385 346 F C -0.359 175.499 175.800 0.096 0.000 1.247 346 F CA -0.776 57.163 58.000 -0.102 0.000 1.211 346 F CB 0.921 39.838 39.000 -0.137 0.000 1.719 346 F HN 0.061 nan 8.300 nan 0.000 0.630 347 D N 4.513 124.782 120.400 -0.218 0.000 2.382 347 D HA 0.287 4.927 4.640 -0.000 0.000 0.245 347 D C -0.536 175.724 176.300 -0.067 0.000 1.120 347 D CA 0.645 54.563 54.000 -0.136 0.000 0.890 347 D CB 0.990 41.698 40.800 -0.153 0.000 1.201 347 D HN 0.334 nan 8.370 nan 0.000 0.433 348 F N -0.678 119.280 119.950 0.013 0.000 2.726 348 F HA 0.629 5.156 4.527 -0.000 0.000 0.324 348 F C -0.954 174.886 175.800 0.067 0.000 1.140 348 F CA -0.934 57.120 58.000 0.090 0.000 0.964 348 F CB 1.060 40.308 39.000 0.413 0.000 1.399 348 F HN 0.043 nan 8.300 nan 0.000 0.491 349 S N 0.262 116.105 115.700 0.238 0.000 2.599 349 S HA 0.753 5.223 4.470 -0.000 0.000 0.294 349 S C -1.102 173.613 174.600 0.192 0.000 1.094 349 S CA -0.681 57.566 58.200 0.078 0.000 0.931 349 S CB 1.864 65.086 63.200 0.036 0.000 1.093 349 S HN 0.533 nan 8.310 nan 0.000 0.488 350 I N 2.294 122.916 120.570 0.086 0.000 2.411 350 I HA 0.369 4.539 4.170 -0.000 0.000 0.284 350 I C -1.211 174.908 176.117 0.003 0.000 1.012 350 I CA -0.235 61.122 61.300 0.095 0.000 1.119 350 I CB 0.965 39.027 38.000 0.103 0.000 1.261 350 I HN 0.269 nan 8.210 nan 0.000 0.448 351 L N 6.492 127.705 121.223 -0.017 0.000 2.294 351 L HA 0.481 4.821 4.340 -0.000 0.000 0.283 351 L C 0.036 176.741 176.870 -0.275 0.000 1.015 351 L CA -0.420 54.311 54.840 -0.182 0.000 0.831 351 L CB 1.485 43.475 42.059 -0.114 0.000 1.217 351 L HN 0.607 nan 8.230 nan 0.000 0.420 352 E N 3.404 123.396 120.200 -0.346 0.000 2.197 352 E HA 0.509 4.859 4.350 -0.000 0.000 0.281 352 E C -1.541 174.789 176.600 -0.450 0.000 0.995 352 E CA -0.477 55.786 56.400 -0.229 0.000 0.808 352 E CB 1.075 30.737 29.700 -0.064 0.000 1.093 352 E HN 0.320 nan 8.360 nan 0.000 0.394 353 F N 1.191 121.140 119.950 -0.000 0.000 2.577 353 F HA 0.368 4.895 4.527 -0.000 0.000 0.318 353 F C 0.200 176.001 175.800 0.001 0.000 1.065 353 F CA -0.659 57.340 58.000 -0.003 0.000 0.929 353 F CB 2.349 41.341 39.000 -0.012 0.000 1.237 353 F HN 0.359 nan 8.300 nan 0.000 0.468 354 T N -0.535 114.142 114.554 0.204 0.000 2.885 354 T HA 0.785 5.135 4.350 -0.000 0.000 0.285 354 T C -0.463 174.299 174.700 0.103 0.000 1.019 354 T CA -1.023 61.147 62.100 0.118 0.000 1.010 354 T CB 1.660 70.570 68.868 0.070 0.000 1.022 354 T HN 0.826 nan 8.240 nan 0.000 0.466 355 A N 1.922 124.780 122.820 0.063 0.000 2.491 355 A HA 0.394 4.714 4.320 -0.000 0.000 0.261 355 A C 1.273 178.877 177.584 0.034 0.000 1.101 355 A CA -0.570 51.489 52.037 0.036 0.000 0.772 355 A CB 0.041 19.054 19.000 0.022 0.000 1.043 355 A HN 1.055 nan 8.150 nan 0.000 0.501 356 V N 2.923 122.855 119.914 0.029 0.000 3.444 356 V HA 0.062 4.182 4.120 -0.000 0.000 0.271 356 V C 0.636 176.741 176.094 0.017 0.000 1.188 356 V CA 1.807 64.123 62.300 0.026 0.000 1.168 356 V CB -1.496 30.342 31.823 0.025 0.000 0.810 356 V HN 1.127 nan 8.190 nan 0.000 0.500 357 S N 0.000 115.709 115.700 0.014 0.000 2.498 357 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 357 S CA 0.000 58.206 58.200 0.011 0.000 1.107 357 S CB 0.000 63.204 63.200 0.007 0.000 0.593 357 S HN 0.000 nan 8.310 nan 0.000 0.517