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 1iux_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKTQVAIIGA GPSGLLLGQL LHKAGIDNVI LERQTPDYVL GRIRAGVLEQ DATA SEQUENCE GMVDLLREAG VDRRMARDGL VHEGVEIAFA GQRRRIDLKR LSGGKTVTVY DATA SEQUENCE GQTEVTRDLM EAREACGATT VYQAAEVRLH DLQGERPYVT FERDGERLRL DATA SEQUENCE DCDYIAGCDG FHGISRQSIP AERLKVFERV YPFGWLGLLA DTPPVSHELI DATA SEQUENCE YANHPRGFAL CSQRSATRSR YYVQVPLSEK VEDWSDERFW TELKARLPSE DATA SEQUENCE VAEKLVTGPS LEKSIAPLRS FVVEPMQHGR LFLAGDAAHI VPPTGAKGLN DATA SEQUENCE LAASDVSTLY RLLLKAYREG RGELLERYSA ICLRRIWKAE RFSWWMTSVL DATA SEQUENCE HRFPDTDAFS QRIQQTELEY YLGSEAGLAT IAENYVGLPY EEIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.338 176.300 0.063 0.000 1.140 1 M CA 0.000 55.339 55.300 0.064 0.000 0.988 1 M CB 0.000 32.665 32.600 0.109 0.000 1.302 2 K N 0.292 120.726 120.400 0.056 0.000 2.502 2 K HA 0.871 5.191 4.320 0.000 0.000 0.257 2 K C -1.708 174.924 176.600 0.053 0.000 0.938 2 K CA -0.256 56.063 56.287 0.053 0.000 0.819 2 K CB 2.923 35.444 32.500 0.036 0.000 1.333 2 K HN 0.776 nan 8.250 nan 0.000 0.434 3 T N 0.607 115.197 114.554 0.059 0.000 2.671 3 T HA 0.225 4.575 4.350 0.000 0.000 0.300 3 T C -0.266 174.472 174.700 0.064 0.000 1.238 3 T CA -0.335 61.796 62.100 0.052 0.000 1.020 3 T CB 1.803 70.702 68.868 0.052 0.000 1.503 3 T HN 0.701 nan 8.240 nan 0.000 0.497 4 Q N -0.338 119.494 119.800 0.053 0.000 2.178 4 Q HA 0.338 4.678 4.340 0.000 0.000 0.195 4 Q C -0.166 175.942 176.000 0.181 0.000 0.960 4 Q CA 0.630 56.492 55.803 0.098 0.000 0.843 4 Q CB 0.546 29.245 28.738 -0.066 0.000 0.927 4 Q HN 0.346 nan 8.270 nan 0.000 0.487 5 V N 1.236 121.227 119.914 0.129 0.000 2.407 5 V HA 0.519 4.639 4.120 0.000 0.000 0.291 5 V C -0.792 175.365 176.094 0.105 0.000 1.018 5 V CA -0.780 61.623 62.300 0.172 0.000 0.842 5 V CB 1.290 33.208 31.823 0.160 0.000 0.996 5 V HN 0.214 nan 8.190 nan 0.000 0.426 6 A N 6.661 129.547 122.820 0.110 0.000 2.328 6 A HA 0.827 5.148 4.320 0.000 0.000 0.284 6 A C -0.466 177.144 177.584 0.044 0.000 1.160 6 A CA -0.280 51.792 52.037 0.059 0.000 0.818 6 A CB 0.215 19.255 19.000 0.066 0.000 1.087 6 A HN 0.789 nan 8.150 nan 0.000 0.504 7 I N 3.912 124.481 120.570 -0.001 0.000 2.389 7 I HA 0.254 4.424 4.170 0.000 0.000 0.288 7 I C -0.759 175.328 176.117 -0.050 0.000 0.999 7 I CA -0.593 60.700 61.300 -0.011 0.000 1.129 7 I CB 1.586 39.575 38.000 -0.018 0.000 1.288 7 I HN 0.407 nan 8.210 nan 0.000 0.444 8 I N 5.479 126.027 120.570 -0.036 0.000 2.297 8 I HA 0.553 4.723 4.170 0.000 0.000 0.291 8 I C 0.675 176.762 176.117 -0.051 0.000 1.033 8 I CA -0.307 60.958 61.300 -0.059 0.000 1.253 8 I CB 0.083 38.057 38.000 -0.042 0.000 1.396 8 I HN 0.819 nan 8.210 nan 0.000 0.476 9 G N 4.703 113.459 108.800 -0.075 0.000 3.226 9 G HA2 0.193 4.153 3.960 0.000 0.000 0.685 9 G HA3 0.193 4.153 3.960 0.000 0.000 0.685 9 G C -0.352 174.517 174.900 -0.052 0.000 1.207 9 G CA -0.398 44.673 45.100 -0.049 0.000 0.877 9 G HN 0.944 nan 8.290 nan 0.000 0.585 10 A N 1.603 124.397 122.820 -0.044 0.000 3.003 10 A HA 0.788 5.108 4.320 0.000 0.000 0.301 10 A C 1.296 178.913 177.584 0.055 0.000 1.280 10 A CA 1.065 53.088 52.037 -0.023 0.000 0.973 10 A CB -0.193 18.750 19.000 -0.095 0.000 1.110 10 A HN 2.055 nan 8.150 nan 0.000 0.590 11 G N -0.191 108.638 108.800 0.048 0.000 2.531 11 G HA2 0.461 4.422 3.960 0.000 0.000 0.281 11 G HA3 0.461 4.422 3.960 0.000 0.000 0.281 11 G C -1.384 173.546 174.900 0.049 0.000 1.382 11 G CA -1.195 43.942 45.100 0.063 0.000 1.045 11 G HN 0.096 nan 8.290 nan 0.000 0.533 12 P HA -0.127 nan 4.420 nan 0.000 0.216 12 P C 2.264 179.589 177.300 0.042 0.000 1.157 12 P CA 2.013 65.141 63.100 0.048 0.000 0.880 12 P CB 0.081 31.812 31.700 0.052 0.000 0.791 13 S N -0.552 115.174 115.700 0.042 0.000 2.351 13 S HA -0.143 4.327 4.470 0.000 0.000 0.220 13 S C 2.246 176.863 174.600 0.028 0.000 1.035 13 S CA 1.768 59.992 58.200 0.041 0.000 1.031 13 S CB -1.645 61.580 63.200 0.042 0.000 0.928 13 S HN 0.295 nan 8.310 nan 0.000 0.433 14 G N 1.436 110.247 108.800 0.019 0.000 2.440 14 G HA2 -0.151 3.810 3.960 0.000 0.000 0.218 14 G HA3 -0.151 3.810 3.960 0.000 0.000 0.218 14 G C 1.379 176.277 174.900 -0.004 0.000 1.154 14 G CA 0.763 45.865 45.100 0.002 0.000 0.767 14 G HN 0.416 nan 8.290 nan 0.000 0.552 15 L N -0.482 120.743 121.223 0.004 0.000 2.056 15 L HA 0.011 4.352 4.340 0.000 0.000 0.207 15 L C 2.667 179.535 176.870 -0.002 0.000 1.078 15 L CA 0.429 55.270 54.840 0.002 0.000 0.749 15 L CB -0.432 41.640 42.059 0.021 0.000 0.901 15 L HN 0.208 nan 8.230 nan 0.000 0.433 16 L N -0.264 120.962 121.223 0.005 0.000 2.046 16 L HA -0.202 4.138 4.340 0.000 0.000 0.208 16 L C 2.302 179.149 176.870 -0.040 0.000 1.077 16 L CA 1.613 56.448 54.840 -0.009 0.000 0.747 16 L CB -0.542 41.525 42.059 0.012 0.000 0.896 16 L HN 0.127 nan 8.230 nan 0.000 0.432 17 L N -0.283 120.930 121.223 -0.017 0.000 2.017 17 L HA -0.009 4.331 4.340 0.000 0.000 0.208 17 L C 2.350 179.205 176.870 -0.024 0.000 1.073 17 L CA 2.124 56.953 54.840 -0.018 0.000 0.745 17 L CB -1.421 40.647 42.059 0.016 0.000 0.894 17 L HN 0.299 nan 8.230 nan 0.000 0.432 18 G N -1.523 107.270 108.800 -0.013 0.000 2.440 18 G HA2 -0.347 3.613 3.960 0.000 0.000 0.218 18 G HA3 -0.347 3.613 3.960 0.000 0.000 0.218 18 G C 1.516 176.420 174.900 0.006 0.000 1.154 18 G CA 0.887 45.986 45.100 -0.002 0.000 0.767 18 G HN 0.450 nan 8.290 nan 0.000 0.552 19 Q N 0.083 119.870 119.800 -0.020 0.000 2.046 19 Q HA 0.095 4.435 4.340 0.000 0.000 0.200 19 Q C 2.582 178.553 176.000 -0.048 0.000 0.975 19 Q CA 1.028 56.823 55.803 -0.014 0.000 0.836 19 Q CB -0.440 28.281 28.738 -0.028 0.000 0.896 19 Q HN 0.507 nan 8.270 nan 0.000 0.428 20 L N -0.461 120.658 121.223 -0.173 0.000 2.046 20 L HA -0.193 4.147 4.340 0.000 0.000 0.208 20 L C 2.293 179.031 176.870 -0.221 0.000 1.077 20 L CA 0.971 55.567 54.840 -0.407 0.000 0.747 20 L CB -0.473 41.039 42.059 -0.912 0.000 0.896 20 L HN 0.270 nan 8.230 nan 0.000 0.432 21 L N -1.186 120.003 121.223 -0.058 0.000 2.056 21 L HA -0.253 4.087 4.340 0.000 0.000 0.207 21 L C 2.679 179.583 176.870 0.057 0.000 1.078 21 L CA 1.304 56.191 54.840 0.079 0.000 0.749 21 L CB -0.670 41.433 42.059 0.073 0.000 0.901 21 L HN 0.330 nan 8.230 nan 0.000 0.433 22 H N 0.643 119.697 119.070 -0.026 0.000 2.293 22 H HA -0.167 4.389 4.556 0.000 0.000 0.300 22 H C 2.251 177.572 175.328 -0.012 0.000 1.082 22 H CA 1.761 57.795 56.048 -0.023 0.000 1.308 22 H CB 0.138 29.885 29.762 -0.024 0.000 1.375 22 H HN 0.046 nan 8.280 nan 0.000 0.495 23 K N -0.329 120.081 120.400 0.015 0.000 2.113 23 K HA -0.105 4.215 4.320 0.000 0.000 0.208 23 K C 1.905 178.481 176.600 -0.040 0.000 1.047 23 K CA 1.060 57.332 56.287 -0.024 0.000 0.928 23 K CB -0.107 32.401 32.500 0.014 0.000 0.716 23 K HN 0.397 nan 8.250 nan 0.000 0.446 24 A N 0.081 122.907 122.820 0.009 0.000 2.278 24 A HA 0.227 4.547 4.320 0.000 0.000 0.212 24 A C 1.184 178.748 177.584 -0.033 0.000 1.213 24 A CA 0.742 52.803 52.037 0.040 0.000 0.840 24 A CB -0.125 18.976 19.000 0.169 0.000 0.866 24 A HN 0.415 nan 8.150 nan 0.000 0.489 25 G N -0.835 107.894 108.800 -0.119 0.000 2.132 25 G HA2 -0.206 3.754 3.960 0.000 0.000 0.234 25 G HA3 -0.206 3.754 3.960 0.000 0.000 0.234 25 G C -0.004 174.801 174.900 -0.158 0.000 0.989 25 G CA 0.228 45.237 45.100 -0.151 0.000 0.676 25 G HN 0.487 nan 8.290 nan 0.000 0.522 26 I N 2.107 122.585 120.570 -0.154 0.000 2.330 26 I HA 0.249 4.419 4.170 0.000 0.000 0.286 26 I C -0.293 175.745 176.117 -0.131 0.000 1.025 26 I CA -0.965 60.198 61.300 -0.228 0.000 1.197 26 I CB 0.827 38.669 38.000 -0.263 0.000 1.358 26 I HN -0.035 nan 8.210 nan 0.000 0.467 27 D N 6.003 126.333 120.400 -0.117 0.000 2.423 27 D HA 0.127 4.767 4.640 0.000 0.000 0.238 27 D C -0.366 175.935 176.300 0.000 0.000 1.142 27 D CA 0.517 54.508 54.000 -0.014 0.000 0.884 27 D CB 0.744 41.539 40.800 -0.008 0.000 1.199 27 D HN 0.667 nan 8.370 nan 0.000 0.438 28 N N -1.557 117.169 118.700 0.043 0.000 2.504 28 N HA 0.519 5.259 4.740 0.000 0.000 0.268 28 N C -1.820 173.698 175.510 0.014 0.000 1.184 28 N CA -0.929 52.140 53.050 0.032 0.000 0.875 28 N CB 1.355 39.862 38.487 0.033 0.000 1.630 28 N HN 0.067 nan 8.380 nan 0.000 0.486 29 V N 1.291 121.203 119.914 -0.003 0.000 2.540 29 V HA 0.506 4.626 4.120 0.000 0.000 0.302 29 V C -0.407 175.637 176.094 -0.083 0.000 1.035 29 V CA -0.657 61.617 62.300 -0.042 0.000 0.873 29 V CB 1.450 33.252 31.823 -0.035 0.000 0.992 29 V HN 0.679 nan 8.190 nan 0.000 0.428 30 I N 5.405 125.896 120.570 -0.132 0.000 2.377 30 I HA 0.452 4.622 4.170 0.000 0.000 0.293 30 I C -0.708 175.247 176.117 -0.269 0.000 0.987 30 I CA -0.444 60.752 61.300 -0.175 0.000 1.185 30 I CB 1.531 39.421 38.000 -0.183 0.000 1.341 30 I HN 0.325 nan 8.210 nan 0.000 0.455 31 L N 5.948 127.008 121.223 -0.271 0.000 2.313 31 L HA 0.519 4.859 4.340 0.000 0.000 0.283 31 L C -0.520 176.188 176.870 -0.270 0.000 1.013 31 L CA -0.539 54.092 54.840 -0.349 0.000 0.816 31 L CB 1.673 43.492 42.059 -0.401 0.000 1.236 31 L HN 0.507 nan 8.230 nan 0.000 0.419 32 E N 2.556 122.583 120.200 -0.288 0.000 2.234 32 E HA 0.274 4.625 4.350 0.000 0.000 0.266 32 E C 0.402 176.958 176.600 -0.073 0.000 0.877 32 E CA -0.603 55.690 56.400 -0.178 0.000 0.758 32 E CB 1.759 31.312 29.700 -0.246 0.000 1.170 32 E HN 0.440 nan 8.360 nan 0.000 0.415 33 R N 2.686 123.161 120.500 -0.041 0.000 2.081 33 R HA -0.059 4.282 4.340 0.000 0.000 0.235 33 R C 0.348 176.637 176.300 -0.018 0.000 1.131 33 R CA 1.204 57.286 56.100 -0.030 0.000 0.960 33 R CB 0.193 30.463 30.300 -0.050 0.000 0.856 33 R HN 0.577 nan 8.270 nan 0.000 0.436 34 Q N 0.178 119.973 119.800 -0.008 0.000 2.177 34 Q HA 0.135 4.475 4.340 0.000 0.000 0.183 34 Q C 0.054 176.144 176.000 0.151 0.000 1.040 34 Q CA 0.090 55.881 55.803 -0.021 0.000 1.089 34 Q CB 0.877 29.535 28.738 -0.133 0.000 1.130 34 Q HN 0.254 nan 8.270 nan 0.000 0.575 35 T N -3.179 111.433 114.554 0.097 0.000 2.934 35 T HA 0.311 4.662 4.350 0.000 0.000 0.283 35 T C -2.011 172.647 174.700 -0.069 0.000 1.005 35 T CA -1.832 60.279 62.100 0.019 0.000 1.041 35 T CB 1.078 69.948 68.868 0.003 0.000 1.042 35 T HN 0.120 nan 8.240 nan 0.000 0.505 36 P HA -0.098 nan 4.420 nan 0.000 0.215 36 P C 1.177 178.407 177.300 -0.116 0.000 1.153 36 P CA 1.067 63.914 63.100 -0.422 0.000 0.853 36 P CB 0.022 31.373 31.700 -0.581 0.000 0.788 37 D N -1.660 118.691 120.400 -0.082 0.000 2.123 37 D HA -0.217 4.423 4.640 0.000 0.000 0.196 37 D C 1.954 178.267 176.300 0.021 0.000 0.992 37 D CA 1.265 55.249 54.000 -0.027 0.000 0.833 37 D CB -0.787 40.002 40.800 -0.018 0.000 0.954 37 D HN 0.232 nan 8.370 nan 0.000 0.455 38 Y N 2.259 122.538 120.300 -0.034 0.000 2.114 38 Y HA -0.240 4.311 4.550 0.000 0.000 0.284 38 Y C 2.412 178.315 175.900 0.005 0.000 1.143 38 Y CA 1.129 59.224 58.100 -0.007 0.000 1.135 38 Y CB -0.404 38.060 38.460 0.008 0.000 0.980 38 Y HN -0.249 nan 8.280 nan 0.000 0.499 39 V N -0.114 119.946 119.914 0.244 0.000 2.332 39 V HA -0.308 3.812 4.120 0.000 0.000 0.248 39 V C 2.237 178.349 176.094 0.030 0.000 1.055 39 V CA 1.623 64.023 62.300 0.167 0.000 1.038 39 V CB -0.830 31.109 31.823 0.194 0.000 0.651 39 V HN 0.345 nan 8.190 nan 0.000 0.450 40 L N 1.036 122.260 121.223 0.001 0.000 2.465 40 L HA 0.054 4.394 4.340 0.000 0.000 0.224 40 L C 2.298 179.125 176.870 -0.072 0.000 1.145 40 L CA 1.798 56.618 54.840 -0.032 0.000 0.834 40 L CB -1.492 40.547 42.059 -0.034 0.000 0.944 40 L HN 0.365 nan 8.230 nan 0.000 0.451 41 G N -1.142 107.583 108.800 -0.124 0.000 2.712 41 G HA2 -0.094 3.866 3.960 0.000 0.000 0.212 41 G HA3 -0.094 3.866 3.960 0.000 0.000 0.212 41 G C 0.894 175.699 174.900 -0.160 0.000 1.142 41 G CA -0.335 44.667 45.100 -0.162 0.000 0.789 41 G HN 0.252 nan 8.290 nan 0.000 0.535 42 R N 0.794 121.210 120.500 -0.140 0.000 2.296 42 R HA 0.217 4.557 4.340 0.000 0.000 0.323 42 R C 0.834 177.102 176.300 -0.053 0.000 1.067 42 R CA -0.646 55.399 56.100 -0.093 0.000 0.946 42 R CB 0.968 31.237 30.300 -0.053 0.000 0.991 42 R HN 0.035 nan 8.270 nan 0.000 0.448 43 I N 2.450 122.995 120.570 -0.043 0.000 2.130 43 I HA -0.166 4.004 4.170 0.000 0.000 0.234 43 I C 1.662 177.783 176.117 0.007 0.000 1.067 43 I CA 1.137 62.420 61.300 -0.028 0.000 1.339 43 I CB -0.807 37.173 38.000 -0.033 0.000 1.073 43 I HN 0.732 nan 8.210 nan 0.000 0.405 44 R N -0.207 120.320 120.500 0.045 0.000 3.835 44 R HA -0.250 4.090 4.340 0.000 0.000 0.455 44 R C 0.725 177.087 176.300 0.102 0.000 0.241 44 R CA 1.160 57.306 56.100 0.077 0.000 1.439 44 R CB -2.062 28.265 30.300 0.046 0.000 0.987 44 R HN 0.444 nan 8.270 nan 0.000 0.570 45 A N 0.364 123.229 122.820 0.074 0.000 2.555 45 A HA 0.374 4.694 4.320 0.000 0.000 0.233 45 A C 1.254 178.880 177.584 0.070 0.000 1.060 45 A CA 0.897 52.982 52.037 0.081 0.000 0.759 45 A CB 0.222 19.259 19.000 0.062 0.000 0.995 45 A HN 0.759 nan 8.150 nan 0.000 0.506 46 G N 0.027 108.881 108.800 0.091 0.000 2.663 46 G HA2 0.402 4.363 3.960 0.000 0.000 0.200 46 G HA3 0.402 4.363 3.960 0.000 0.000 0.200 46 G C -0.220 174.720 174.900 0.067 0.000 1.114 46 G CA 0.392 45.530 45.100 0.064 0.000 0.861 46 G HN 0.721 nan 8.290 nan 0.000 0.702 47 V N 2.569 122.537 119.914 0.090 0.000 2.384 47 V HA 0.555 4.675 4.120 0.000 0.000 0.287 47 V C -0.474 175.668 176.094 0.080 0.000 1.020 47 V CA -0.562 61.791 62.300 0.088 0.000 0.850 47 V CB 1.461 33.367 31.823 0.138 0.000 0.987 47 V HN 0.144 nan 8.190 nan 0.000 0.436 48 L N 4.175 125.447 121.223 0.082 0.000 2.329 48 L HA 0.615 4.955 4.340 0.000 0.000 0.279 48 L C 0.218 177.132 176.870 0.073 0.000 1.014 48 L CA -0.670 54.218 54.840 0.082 0.000 0.814 48 L CB 2.013 44.132 42.059 0.100 0.000 1.257 48 L HN 0.566 nan 8.230 nan 0.000 0.424 49 E N 0.703 120.944 120.200 0.067 0.000 2.371 49 E HA 0.016 4.366 4.350 0.000 0.000 0.257 49 E C 0.170 176.803 176.600 0.055 0.000 1.134 49 E CA -0.384 56.054 56.400 0.064 0.000 0.919 49 E CB 1.106 30.850 29.700 0.074 0.000 1.025 49 E HN 0.431 nan 8.360 nan 0.000 0.438 50 Q N 1.232 121.053 119.800 0.035 0.000 2.170 50 Q HA -0.111 4.229 4.340 0.000 0.000 0.203 50 Q C 1.815 177.792 176.000 -0.038 0.000 0.976 50 Q CA 2.107 57.911 55.803 0.001 0.000 0.858 50 Q CB -0.545 28.186 28.738 -0.011 0.000 0.907 50 Q HN 0.775 nan 8.270 nan 0.000 0.433 51 G N 0.293 109.057 108.800 -0.060 0.000 2.422 51 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 51 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 51 G C 1.426 176.322 174.900 -0.006 0.000 1.146 51 G CA 1.054 46.031 45.100 -0.205 0.000 0.769 51 G HN 0.491 nan 8.290 nan 0.000 0.547 52 M N 0.375 120.036 119.600 0.102 0.000 2.156 52 M HA 0.091 4.571 4.480 0.000 0.000 0.264 52 M C 2.375 178.711 176.300 0.061 0.000 1.067 52 M CA 1.210 56.580 55.300 0.118 0.000 1.131 52 M CB -0.152 32.519 32.600 0.119 0.000 1.368 52 M HN -0.029 nan 8.290 nan 0.000 0.416 53 V N 1.091 121.026 119.914 0.034 0.000 2.332 53 V HA -0.283 3.837 4.120 0.000 0.000 0.248 53 V C 1.876 177.964 176.094 -0.009 0.000 1.055 53 V CA 2.187 64.492 62.300 0.008 0.000 1.038 53 V CB -1.073 30.748 31.823 -0.002 0.000 0.651 53 V HN 0.483 nan 8.190 nan 0.000 0.450 54 D N -0.354 120.031 120.400 -0.024 0.000 2.144 54 D HA -0.116 4.525 4.640 0.000 0.000 0.200 54 D C 1.935 178.226 176.300 -0.014 0.000 0.978 54 D CA 0.864 54.843 54.000 -0.035 0.000 0.833 54 D CB -0.209 40.545 40.800 -0.076 0.000 0.961 54 D HN 0.301 nan 8.370 nan 0.000 0.470 55 L N 0.377 121.606 121.223 0.010 0.000 2.093 55 L HA -0.103 4.237 4.340 0.000 0.000 0.208 55 L C 1.992 178.867 176.870 0.008 0.000 1.085 55 L CA 1.033 55.893 54.840 0.032 0.000 0.755 55 L CB -0.434 41.680 42.059 0.091 0.000 0.904 55 L HN -0.022 nan 8.230 nan 0.000 0.435 56 L N -0.546 120.685 121.223 0.014 0.000 2.083 56 L HA -0.165 4.176 4.340 0.000 0.000 0.209 56 L C 2.717 179.582 176.870 -0.008 0.000 1.083 56 L CA 1.569 56.413 54.840 0.007 0.000 0.752 56 L CB -0.968 41.101 42.059 0.017 0.000 0.899 56 L HN 0.315 nan 8.230 nan 0.000 0.433 57 R N -0.392 120.100 120.500 -0.013 0.000 2.075 57 R HA -0.195 4.145 4.340 0.000 0.000 0.232 57 R C 2.217 178.511 176.300 -0.012 0.000 1.126 57 R CA 1.593 57.683 56.100 -0.016 0.000 0.963 57 R CB -0.124 30.164 30.300 -0.019 0.000 0.858 57 R HN 0.440 nan 8.270 nan 0.000 0.435 58 E N -0.255 119.939 120.200 -0.010 0.000 2.110 58 E HA -0.159 4.191 4.350 0.000 0.000 0.193 58 E C 1.415 177.998 176.600 -0.029 0.000 0.988 58 E CA 1.152 57.548 56.400 -0.007 0.000 0.804 58 E CB -0.042 29.662 29.700 0.007 0.000 0.745 58 E HN 0.482 nan 8.360 nan 0.000 0.458 59 A N -0.069 122.724 122.820 -0.044 0.000 2.206 59 A HA 0.181 4.501 4.320 0.000 0.000 0.211 59 A C 1.681 179.252 177.584 -0.020 0.000 1.158 59 A CA 0.932 52.937 52.037 -0.055 0.000 0.761 59 A CB -0.458 18.507 19.000 -0.059 0.000 0.801 59 A HN 0.450 nan 8.150 nan 0.000 0.473 60 G N -1.713 107.080 108.800 -0.012 0.000 2.160 60 G HA2 -0.196 3.764 3.960 0.000 0.000 0.251 60 G HA3 -0.196 3.764 3.960 0.000 0.000 0.251 60 G C 0.226 175.126 174.900 0.000 0.000 1.008 60 G CA 0.301 45.399 45.100 -0.003 0.000 0.724 60 G HN 0.960 nan 8.290 nan 0.000 0.514 61 V N 1.260 121.174 119.914 -0.001 0.000 2.737 61 V HA 0.332 4.452 4.120 0.000 0.000 0.320 61 V C 0.650 176.744 176.094 0.000 0.000 1.174 61 V CA 0.297 62.602 62.300 0.009 0.000 1.355 61 V CB 0.707 32.542 31.823 0.020 0.000 1.558 61 V HN 0.532 nan 8.190 nan 0.000 0.618 62 D N -0.269 120.119 120.400 -0.020 0.000 2.503 62 D HA 0.025 4.665 4.640 0.000 0.000 0.218 62 D C 1.526 177.782 176.300 -0.073 0.000 1.183 62 D CA -0.422 53.544 54.000 -0.056 0.000 0.827 62 D CB 0.376 41.142 40.800 -0.056 0.000 1.034 62 D HN 0.304 nan 8.370 nan 0.000 0.510 63 R N 1.498 121.974 120.500 -0.040 0.000 2.103 63 R HA -0.081 4.259 4.340 0.000 0.000 0.234 63 R C 2.169 178.438 176.300 -0.051 0.000 1.132 63 R CA 1.494 57.573 56.100 -0.034 0.000 0.925 63 R CB 0.051 30.346 30.300 -0.010 0.000 0.842 63 R HN 0.019 nan 8.270 nan 0.000 0.430 64 R N 0.020 120.502 120.500 -0.029 0.000 2.105 64 R HA -0.165 4.175 4.340 0.000 0.000 0.239 64 R C 2.427 178.627 176.300 -0.166 0.000 1.135 64 R CA 1.858 57.951 56.100 -0.011 0.000 0.967 64 R CB -0.407 29.956 30.300 0.106 0.000 0.861 64 R HN 0.418 nan 8.270 nan 0.000 0.442 65 M N 0.465 119.823 119.600 -0.403 0.000 2.117 65 M HA -0.129 4.351 4.480 0.000 0.000 0.262 65 M C 2.203 178.235 176.300 -0.446 0.000 1.065 65 M CA 1.934 56.684 55.300 -0.917 0.000 1.114 65 M CB -0.117 31.968 32.600 -0.858 0.000 1.361 65 M HN 0.210 nan 8.290 nan 0.000 0.408 66 A N 0.270 122.948 122.820 -0.237 0.000 2.019 66 A HA -0.196 4.124 4.320 0.000 0.000 0.219 66 A C 2.186 179.715 177.584 -0.093 0.000 1.164 66 A CA 1.780 53.737 52.037 -0.133 0.000 0.644 66 A CB -0.689 18.260 19.000 -0.085 0.000 0.805 66 A HN 0.640 nan 8.150 nan 0.000 0.449 67 R N -0.741 119.708 120.500 -0.086 0.000 2.057 67 R HA -0.069 4.271 4.340 0.000 0.000 0.224 67 R C 0.881 177.174 176.300 -0.012 0.000 1.136 67 R CA 1.488 57.567 56.100 -0.035 0.000 0.968 67 R CB -0.073 30.219 30.300 -0.014 0.000 0.863 67 R HN 0.383 nan 8.270 nan 0.000 0.433 68 D N -0.326 120.071 120.400 -0.005 0.000 2.327 68 D HA 0.063 4.703 4.640 0.000 0.000 0.205 68 D C 0.505 176.874 176.300 0.114 0.000 0.989 68 D CA 0.466 54.517 54.000 0.085 0.000 0.873 68 D CB 0.019 40.942 40.800 0.205 0.000 0.955 68 D HN 0.287 nan 8.370 nan 0.000 0.515 69 G N 0.817 109.607 108.800 -0.016 0.000 2.491 69 G HA2 0.330 4.290 3.960 0.000 0.000 0.242 69 G HA3 0.330 4.290 3.960 0.000 0.000 0.242 69 G C -0.397 174.544 174.900 0.068 0.000 1.266 69 G CA -0.248 44.875 45.100 0.039 0.000 0.844 69 G HN -0.044 nan 8.290 nan 0.000 0.571 70 L N 1.868 123.159 121.223 0.112 0.000 2.296 70 L HA 0.361 4.701 4.340 0.000 0.000 0.286 70 L C 0.281 177.261 176.870 0.183 0.000 1.023 70 L CA -0.956 53.978 54.840 0.157 0.000 0.812 70 L CB 1.605 43.804 42.059 0.234 0.000 1.223 70 L HN 0.209 nan 8.230 nan 0.000 0.421 71 V N 3.817 123.849 119.914 0.197 0.000 2.432 71 V HA 0.329 4.449 4.120 0.000 0.000 0.275 71 V C 0.025 176.322 176.094 0.337 0.000 1.043 71 V CA -0.552 61.865 62.300 0.195 0.000 0.925 71 V CB 0.797 32.681 31.823 0.102 0.000 0.985 71 V HN 0.618 nan 8.190 nan 0.000 0.466 72 H N 3.651 122.769 119.070 0.080 0.000 2.469 72 H HA 0.372 4.928 4.556 0.000 0.000 0.342 72 H C -0.014 175.361 175.328 0.078 0.000 1.115 72 H CA -0.588 55.511 56.048 0.085 0.000 1.204 72 H CB 2.268 32.099 29.762 0.115 0.000 1.492 72 H HN 0.689 nan 8.280 nan 0.000 0.499 73 E N 2.010 122.282 120.200 0.121 0.000 2.498 73 E HA 0.196 4.546 4.350 0.000 0.000 0.203 73 E C 0.578 177.219 176.600 0.069 0.000 1.013 73 E CA -0.309 56.141 56.400 0.083 0.000 0.927 73 E CB 1.338 31.063 29.700 0.042 0.000 1.012 73 E HN 0.702 nan 8.360 nan 0.000 0.482 74 G N 0.716 109.559 108.800 0.073 0.000 2.623 74 G HA2 0.490 4.450 3.960 0.000 0.000 0.290 74 G HA3 0.490 4.450 3.960 0.000 0.000 0.290 74 G C -1.330 173.604 174.900 0.056 0.000 1.437 74 G CA -0.405 44.721 45.100 0.044 0.000 0.798 74 G HN 0.095 nan 8.290 nan 0.000 0.488 75 V N -2.840 117.085 119.914 0.018 0.000 3.114 75 V HA 0.884 5.004 4.120 0.000 0.000 0.308 75 V C -0.932 175.204 176.094 0.069 0.000 1.168 75 V CA -1.083 61.249 62.300 0.053 0.000 1.015 75 V CB 1.975 33.779 31.823 -0.031 0.000 1.050 75 V HN 0.834 nan 8.190 nan 0.000 0.433 76 E N 2.227 122.501 120.200 0.123 0.000 2.221 76 E HA 0.701 5.052 4.350 0.000 0.000 0.268 76 E C -1.310 175.402 176.600 0.187 0.000 0.933 76 E CA -0.858 55.613 56.400 0.119 0.000 0.809 76 E CB 2.845 32.596 29.700 0.085 0.000 1.190 76 E HN 0.692 nan 8.360 nan 0.000 0.406 77 I N 1.718 122.390 120.570 0.171 0.000 2.447 77 I HA 0.408 4.578 4.170 0.000 0.000 0.287 77 I C -0.672 175.581 176.117 0.227 0.000 1.023 77 I CA -0.742 60.685 61.300 0.213 0.000 1.083 77 I CB 1.792 39.902 38.000 0.183 0.000 1.245 77 I HN 0.461 nan 8.210 nan 0.000 0.434 78 A N 7.358 130.297 122.820 0.198 0.000 2.304 78 A HA 0.909 5.230 4.320 0.000 0.000 0.323 78 A C -0.933 176.797 177.584 0.243 0.000 1.195 78 A CA -0.303 51.819 52.037 0.142 0.000 0.826 78 A CB 0.670 19.704 19.000 0.057 0.000 1.184 78 A HN 0.655 nan 8.150 nan 0.000 0.496 79 F N -0.525 119.438 119.950 0.022 0.000 2.665 79 F HA 0.617 5.144 4.527 0.000 0.000 0.308 79 F C 0.270 176.074 175.800 0.006 0.000 1.112 79 F CA -0.407 57.600 58.000 0.012 0.000 0.972 79 F CB 1.154 40.158 39.000 0.007 0.000 1.295 79 F HN 1.749 nan 8.300 nan 0.000 0.440 80 A N 1.780 124.587 122.820 -0.023 0.000 2.640 80 A HA 0.262 4.582 4.320 0.000 0.000 0.300 80 A C 1.580 179.050 177.584 -0.191 0.000 1.499 80 A CA 1.492 53.464 52.037 -0.108 0.000 0.759 80 A CB -2.297 16.656 19.000 -0.079 0.000 1.048 80 A HN 3.030 nan 8.150 nan 0.000 0.450 81 G N -1.372 107.355 108.800 -0.122 0.000 2.323 81 G HA2 -0.017 3.943 3.960 0.000 0.000 0.292 81 G HA3 -0.017 3.943 3.960 0.000 0.000 0.292 81 G C -0.087 174.716 174.900 -0.162 0.000 1.040 81 G CA 1.500 46.538 45.100 -0.103 0.000 0.942 81 G HN 2.554 nan 8.290 nan 0.000 0.506 82 Q N -1.694 117.956 119.800 -0.250 0.000 2.340 82 Q HA 0.697 5.037 4.340 0.000 0.000 0.276 82 Q C -0.664 175.213 176.000 -0.205 0.000 1.048 82 Q CA -1.243 54.409 55.803 -0.251 0.000 0.832 82 Q CB 1.627 30.151 28.738 -0.357 0.000 1.373 82 Q HN 0.300 nan 8.270 nan 0.000 0.409 83 R N 1.554 121.994 120.500 -0.099 0.000 2.460 83 R HA 0.615 4.955 4.340 0.000 0.000 0.303 83 R C -0.732 175.571 176.300 0.005 0.000 0.968 83 R CA -0.911 55.174 56.100 -0.024 0.000 0.889 83 R CB 1.404 31.698 30.300 -0.009 0.000 1.123 83 R HN 0.452 nan 8.270 nan 0.000 0.455 84 R N 2.304 122.844 120.500 0.067 0.000 2.532 84 R HA 0.318 4.659 4.340 0.000 0.000 0.297 84 R C -0.669 175.682 176.300 0.085 0.000 0.984 84 R CA -0.906 55.245 56.100 0.086 0.000 0.884 84 R CB 2.140 32.536 30.300 0.159 0.000 1.182 84 R HN 0.553 nan 8.270 nan 0.000 0.442 85 R N 3.098 123.633 120.500 0.058 0.000 2.368 85 R HA 0.466 4.806 4.340 0.000 0.000 0.302 85 R C -0.435 175.892 176.300 0.044 0.000 1.002 85 R CA -0.413 55.716 56.100 0.049 0.000 0.929 85 R CB 0.754 31.074 30.300 0.033 0.000 1.073 85 R HN 0.563 nan 8.270 nan 0.000 0.464 86 I N 3.688 124.280 120.570 0.035 0.000 2.328 86 I HA 0.092 4.262 4.170 0.000 0.000 0.287 86 I C -0.277 175.850 176.117 0.016 0.000 1.012 86 I CA -0.527 60.789 61.300 0.026 0.000 1.195 86 I CB 1.538 39.544 38.000 0.011 0.000 1.350 86 I HN 0.528 nan 8.210 nan 0.000 0.464 87 D N 7.434 127.847 120.400 0.020 0.000 2.416 87 D HA 0.116 4.756 4.640 0.000 0.000 0.240 87 D C 1.094 177.410 176.300 0.025 0.000 1.250 87 D CA 0.137 54.149 54.000 0.021 0.000 0.967 87 D CB 0.789 41.600 40.800 0.018 0.000 1.059 87 D HN 0.480 nan 8.370 nan 0.000 0.512 88 L N 3.202 124.444 121.223 0.032 0.000 2.012 88 L HA -0.185 4.155 4.340 0.000 0.000 0.210 88 L C 2.530 179.429 176.870 0.048 0.000 1.073 88 L CA 1.129 55.998 54.840 0.048 0.000 0.748 88 L CB -0.319 41.788 42.059 0.080 0.000 0.891 88 L HN 0.344 nan 8.230 nan 0.000 0.431 89 K N 0.045 120.473 120.400 0.046 0.000 2.032 89 K HA -0.228 4.092 4.320 0.000 0.000 0.209 89 K C 2.469 179.084 176.600 0.026 0.000 1.048 89 K CA 1.361 57.671 56.287 0.038 0.000 0.927 89 K CB -0.063 32.458 32.500 0.035 0.000 0.712 89 K HN 0.096 nan 8.250 nan 0.000 0.441 90 R N 0.354 120.867 120.500 0.022 0.000 2.062 90 R HA -0.079 4.261 4.340 0.000 0.000 0.231 90 R C 2.084 178.393 176.300 0.014 0.000 1.136 90 R CA 1.042 57.151 56.100 0.015 0.000 0.948 90 R CB -0.207 30.101 30.300 0.013 0.000 0.845 90 R HN 0.228 nan 8.270 nan 0.000 0.430 91 L N 1.126 122.359 121.223 0.016 0.000 2.376 91 L HA -0.046 4.294 4.340 0.000 0.000 0.219 91 L C 2.064 178.942 176.870 0.013 0.000 1.133 91 L CA 1.563 56.411 54.840 0.013 0.000 0.816 91 L CB -0.758 41.310 42.059 0.015 0.000 0.933 91 L HN 0.281 nan 8.230 nan 0.000 0.449 92 S N -1.909 113.802 115.700 0.018 0.000 2.540 92 S HA 0.286 4.756 4.470 0.000 0.000 0.218 92 S C 1.307 175.913 174.600 0.011 0.000 0.977 92 S CA 0.301 58.510 58.200 0.015 0.000 0.918 92 S CB 0.469 63.684 63.200 0.026 0.000 0.806 92 S HN 0.444 nan 8.310 nan 0.000 0.496 93 G N 0.357 109.164 108.800 0.011 0.000 2.171 93 G HA2 0.220 4.180 3.960 0.000 0.000 0.238 93 G HA3 0.220 4.180 3.960 0.000 0.000 0.238 93 G C 0.951 175.856 174.900 0.009 0.000 1.039 93 G CA 0.167 45.271 45.100 0.008 0.000 0.759 93 G HN 1.809 nan 8.290 nan 0.000 0.501 94 G N -1.513 107.296 108.800 0.015 0.000 2.179 94 G HA2 -0.199 3.761 3.960 0.000 0.000 0.220 94 G HA3 -0.199 3.761 3.960 0.000 0.000 0.220 94 G C 0.433 175.346 174.900 0.022 0.000 0.990 94 G CA 0.836 45.946 45.100 0.016 0.000 0.646 94 G HN 0.987 nan 8.290 nan 0.000 0.517 95 K N 0.911 121.327 120.400 0.027 0.000 2.107 95 K HA 0.638 4.958 4.320 0.000 0.000 0.251 95 K C 0.636 177.272 176.600 0.059 0.000 1.012 95 K CA 0.398 56.706 56.287 0.035 0.000 0.920 95 K CB 1.057 33.575 32.500 0.030 0.000 1.033 95 K HN 0.408 nan 8.250 nan 0.000 0.478 96 T N -3.070 111.527 114.554 0.072 0.000 2.778 96 T HA 0.599 4.949 4.350 0.000 0.000 0.293 96 T C -0.419 174.357 174.700 0.125 0.000 1.144 96 T CA -0.975 61.189 62.100 0.106 0.000 1.010 96 T CB 1.047 69.973 68.868 0.096 0.000 1.325 96 T HN 0.393 nan 8.240 nan 0.000 0.515 97 V N -2.094 117.920 119.914 0.167 0.000 2.960 97 V HA 0.916 5.036 4.120 0.000 0.000 0.315 97 V C -0.657 175.504 176.094 0.113 0.000 1.087 97 V CA -0.756 61.636 62.300 0.154 0.000 0.982 97 V CB 1.644 33.608 31.823 0.235 0.000 1.039 97 V HN 1.102 nan 8.190 nan 0.000 0.437 98 T N 1.969 116.566 114.554 0.072 0.000 2.812 98 T HA 0.571 4.921 4.350 0.000 0.000 0.282 98 T C -0.551 174.163 174.700 0.023 0.000 0.990 98 T CA -0.316 61.810 62.100 0.044 0.000 0.960 98 T CB 1.518 70.413 68.868 0.045 0.000 0.948 98 T HN 0.694 nan 8.240 nan 0.000 0.438 99 V N 4.947 124.833 119.914 -0.047 0.000 2.368 99 V HA 0.450 4.570 4.120 0.000 0.000 0.266 99 V C -1.075 175.101 176.094 0.137 0.000 1.045 99 V CA -0.388 61.891 62.300 -0.035 0.000 0.899 99 V CB 0.092 31.791 31.823 -0.208 0.000 1.006 99 V HN 0.827 nan 8.190 nan 0.000 0.470 100 Y N 3.840 124.133 120.300 -0.013 0.000 2.313 100 Y HA 0.575 5.125 4.550 0.000 0.000 0.320 100 Y C 0.444 176.352 175.900 0.012 0.000 1.171 100 Y CA -0.790 57.313 58.100 0.004 0.000 1.093 100 Y CB 1.331 39.797 38.460 0.011 0.000 1.224 100 Y HN 0.707 nan 8.280 nan 0.000 0.421 101 G N 3.766 112.399 108.800 -0.278 0.000 2.484 101 G HA2 0.022 3.982 3.960 0.000 0.000 0.235 101 G HA3 0.022 3.982 3.960 0.000 0.000 0.235 101 G C 0.586 175.358 174.900 -0.213 0.000 1.282 101 G CA 0.100 45.075 45.100 -0.208 0.000 0.857 101 G HN 0.899 nan 8.290 nan 0.000 0.571 102 Q N 0.254 120.003 119.800 -0.085 0.000 2.170 102 Q HA -0.171 4.169 4.340 0.000 0.000 0.203 102 Q C 2.607 178.566 176.000 -0.069 0.000 0.976 102 Q CA 2.117 57.894 55.803 -0.044 0.000 0.858 102 Q CB -0.236 28.502 28.738 0.001 0.000 0.907 102 Q HN 0.777 nan 8.270 nan 0.000 0.433 103 T N -1.522 112.976 114.554 -0.094 0.000 2.720 103 T HA -0.166 4.184 4.350 0.000 0.000 0.268 103 T C 1.419 176.050 174.700 -0.114 0.000 1.037 103 T CA 1.399 63.447 62.100 -0.087 0.000 1.144 103 T CB -0.278 68.535 68.868 -0.091 0.000 0.864 103 T HN 0.242 nan 8.240 nan 0.000 0.444 104 E N 0.863 120.926 120.200 -0.228 0.000 2.072 104 E HA 0.022 4.372 4.350 0.000 0.000 0.191 104 E C 2.415 178.944 176.600 -0.119 0.000 0.985 104 E CA 0.613 56.843 56.400 -0.282 0.000 0.801 104 E CB -0.807 28.430 29.700 -0.771 0.000 0.750 104 E HN 0.357 nan 8.360 nan 0.000 0.452 105 V N 0.705 120.561 119.914 -0.096 0.000 2.343 105 V HA -0.283 3.838 4.120 0.000 0.000 0.247 105 V C 2.098 178.232 176.094 0.066 0.000 1.051 105 V CA 2.240 64.602 62.300 0.104 0.000 1.036 105 V CB -0.786 31.105 31.823 0.113 0.000 0.654 105 V HN 0.346 nan 8.190 nan 0.000 0.451 106 T N -0.551 114.018 114.554 0.025 0.000 2.821 106 T HA -0.206 4.144 4.350 0.000 0.000 0.267 106 T C 2.034 176.757 174.700 0.037 0.000 1.046 106 T CA 1.595 63.716 62.100 0.035 0.000 1.139 106 T CB -0.245 68.640 68.868 0.028 0.000 0.871 106 T HN 0.394 nan 8.240 nan 0.000 0.454 107 R N 0.966 121.477 120.500 0.019 0.000 2.081 107 R HA -0.135 4.205 4.340 0.000 0.000 0.235 107 R C 1.799 178.123 176.300 0.041 0.000 1.131 107 R CA 1.760 57.873 56.100 0.020 0.000 0.960 107 R CB -0.267 30.034 30.300 0.002 0.000 0.856 107 R HN 0.260 nan 8.270 nan 0.000 0.436 108 D N 0.717 121.156 120.400 0.064 0.000 2.123 108 D HA -0.169 4.471 4.640 0.000 0.000 0.196 108 D C 2.011 178.345 176.300 0.056 0.000 0.992 108 D CA 1.137 55.184 54.000 0.078 0.000 0.833 108 D CB -0.209 40.668 40.800 0.128 0.000 0.954 108 D HN 0.266 nan 8.370 nan 0.000 0.455 109 L N -0.147 121.110 121.223 0.055 0.000 2.056 109 L HA -0.113 4.227 4.340 0.000 0.000 0.207 109 L C 2.575 179.466 176.870 0.035 0.000 1.078 109 L CA 0.791 55.655 54.840 0.040 0.000 0.749 109 L CB -0.274 41.809 42.059 0.040 0.000 0.901 109 L HN 0.020 nan 8.230 nan 0.000 0.433 110 M N -0.802 118.827 119.600 0.048 0.000 2.117 110 M HA -0.231 4.250 4.480 0.000 0.000 0.262 110 M C 2.168 178.492 176.300 0.040 0.000 1.065 110 M CA 1.753 57.089 55.300 0.060 0.000 1.114 110 M CB -0.378 32.266 32.600 0.073 0.000 1.361 110 M HN 0.191 nan 8.290 nan 0.000 0.408 111 E N 0.224 120.442 120.200 0.030 0.000 2.077 111 E HA -0.171 4.179 4.350 0.000 0.000 0.193 111 E C 2.111 178.719 176.600 0.014 0.000 0.989 111 E CA 1.266 57.679 56.400 0.021 0.000 0.800 111 E CB -0.138 29.576 29.700 0.023 0.000 0.746 111 E HN 0.516 nan 8.360 nan 0.000 0.452 112 A N 1.399 124.227 122.820 0.014 0.000 1.902 112 A HA -0.206 4.114 4.320 0.000 0.000 0.217 112 A C 2.089 179.662 177.584 -0.018 0.000 1.181 112 A CA 1.476 53.516 52.037 0.005 0.000 0.623 112 A CB -0.417 18.589 19.000 0.010 0.000 0.818 112 A HN 0.071 nan 8.150 nan 0.000 0.443 113 R N -0.389 120.097 120.500 -0.024 0.000 2.075 113 R HA -0.149 4.192 4.340 0.000 0.000 0.232 113 R C 2.241 178.501 176.300 -0.066 0.000 1.126 113 R CA 1.629 57.690 56.100 -0.066 0.000 0.963 113 R CB -0.272 30.002 30.300 -0.044 0.000 0.858 113 R HN 0.734 nan 8.270 nan 0.000 0.435 114 E N -0.088 120.101 120.200 -0.019 0.000 2.058 114 E HA -0.220 4.130 4.350 0.000 0.000 0.194 114 E C 1.778 178.366 176.600 -0.019 0.000 0.997 114 E CA 1.342 57.736 56.400 -0.008 0.000 0.801 114 E CB -0.142 29.566 29.700 0.012 0.000 0.746 114 E HN 0.454 nan 8.360 nan 0.000 0.450 115 A N 0.431 123.243 122.820 -0.014 0.000 1.908 115 A HA -0.213 4.107 4.320 0.000 0.000 0.218 115 A C 2.385 179.962 177.584 -0.013 0.000 1.181 115 A CA 1.564 53.597 52.037 -0.006 0.000 0.627 115 A CB -0.834 18.167 19.000 0.003 0.000 0.818 115 A HN 0.539 nan 8.150 nan 0.000 0.445 116 C N -1.355 117.919 119.300 -0.043 0.000 2.500 116 C HA 0.378 4.838 4.460 0.000 0.000 0.273 116 C C 2.005 176.939 174.990 -0.093 0.000 1.428 116 C CA 0.242 59.228 59.018 -0.053 0.000 1.766 116 C CB -1.318 26.341 27.740 -0.135 0.000 1.817 116 C HN 1.131 nan 8.230 nan 0.000 0.543 117 G N 0.634 109.379 108.800 -0.092 0.000 2.176 117 G HA2 -0.059 3.901 3.960 0.000 0.000 0.252 117 G HA3 -0.059 3.901 3.960 0.000 0.000 0.252 117 G C 0.114 174.951 174.900 -0.106 0.000 1.024 117 G CA 0.304 45.364 45.100 -0.066 0.000 0.755 117 G HN 0.927 nan 8.290 nan 0.000 0.507 118 A N -0.256 122.427 122.820 -0.229 0.000 2.332 118 A HA 0.731 5.051 4.320 0.000 0.000 0.258 118 A C 0.912 178.438 177.584 -0.097 0.000 1.087 118 A CA 0.777 52.686 52.037 -0.213 0.000 0.802 118 A CB 0.390 19.167 19.000 -0.372 0.000 1.042 118 A HN 0.882 nan 8.150 nan 0.000 0.489 119 T N 2.134 116.654 114.554 -0.057 0.000 2.870 119 T HA 0.460 4.810 4.350 0.000 0.000 0.300 119 T C -0.112 174.540 174.700 -0.079 0.000 0.989 119 T CA 0.460 62.534 62.100 -0.043 0.000 1.139 119 T CB 0.211 69.066 68.868 -0.022 0.000 0.920 119 T HN 0.602 nan 8.240 nan 0.000 0.537 120 T N 2.728 117.231 114.554 -0.084 0.000 3.031 120 T HA 0.373 4.723 4.350 0.000 0.000 0.305 120 T C -0.452 174.138 174.700 -0.183 0.000 0.985 120 T CA -0.609 61.379 62.100 -0.186 0.000 1.008 120 T CB 1.181 69.937 68.868 -0.187 0.000 1.005 120 T HN 0.349 nan 8.240 nan 0.000 0.444 121 V N 4.601 124.354 119.914 -0.268 0.000 2.294 121 V HA 0.374 4.495 4.120 0.000 0.000 0.272 121 V C -0.672 175.280 176.094 -0.237 0.000 1.027 121 V CA -0.819 61.374 62.300 -0.177 0.000 0.823 121 V CB -0.397 31.292 31.823 -0.224 0.000 1.030 121 V HN 0.776 nan 8.190 nan 0.000 0.457 122 Y N 2.251 122.533 120.300 -0.030 0.000 2.298 122 Y HA 0.287 4.837 4.550 0.000 0.000 0.329 122 Y C 1.291 177.187 175.900 -0.006 0.000 1.293 122 Y CA -0.168 57.919 58.100 -0.022 0.000 1.388 122 Y CB 0.537 38.995 38.460 -0.005 0.000 1.309 122 Y HN 0.619 nan 8.280 nan 0.000 0.544 123 Q N -0.529 119.370 119.800 0.165 0.000 2.475 123 Q HA -0.229 4.111 4.340 0.000 0.000 0.280 123 Q C -0.708 175.343 176.000 0.086 0.000 1.234 123 Q CA 0.322 56.182 55.803 0.095 0.000 0.873 123 Q CB -1.246 27.549 28.738 0.094 0.000 1.256 123 Q HN 0.636 nan 8.270 nan 0.000 0.475 124 A N 0.273 123.118 122.820 0.041 0.000 2.376 124 A HA 0.635 4.956 4.320 0.000 0.000 0.298 124 A C 0.501 178.142 177.584 0.095 0.000 1.271 124 A CA 0.458 52.539 52.037 0.074 0.000 0.926 124 A CB 0.334 19.218 19.000 -0.194 0.000 1.141 124 A HN 0.490 nan 8.150 nan 0.000 0.539 125 A N 2.774 125.683 122.820 0.149 0.000 2.316 125 A HA 0.566 4.886 4.320 0.000 0.000 0.284 125 A C 0.516 178.167 177.584 0.112 0.000 1.115 125 A CA -0.379 51.715 52.037 0.095 0.000 0.812 125 A CB -0.220 18.822 19.000 0.070 0.000 1.064 125 A HN 0.991 nan 8.150 nan 0.000 0.489 126 E N -0.139 120.099 120.200 0.063 0.000 2.160 126 E HA -0.145 4.205 4.350 0.000 0.000 0.180 126 E C -0.511 176.142 176.600 0.088 0.000 1.452 126 E CA 0.287 56.721 56.400 0.057 0.000 0.683 126 E CB -1.415 28.314 29.700 0.047 0.000 1.072 126 E HN 0.423 nan 8.360 nan 0.000 0.332 127 V N 1.756 121.716 119.914 0.076 0.000 2.655 127 V HA 0.086 4.206 4.120 0.000 0.000 0.300 127 V C 0.813 176.924 176.094 0.029 0.000 1.044 127 V CA 0.471 62.824 62.300 0.087 0.000 1.095 127 V CB 0.849 32.686 31.823 0.024 0.000 0.952 127 V HN 0.285 nan 8.190 nan 0.000 0.485 128 R N 3.806 124.322 120.500 0.028 0.000 2.744 128 R HA 0.630 4.970 4.340 0.000 0.000 0.279 128 R C -1.506 174.611 176.300 -0.305 0.000 0.977 128 R CA -0.992 55.022 56.100 -0.142 0.000 0.906 128 R CB 1.921 32.147 30.300 -0.123 0.000 1.197 128 R HN 0.402 nan 8.270 nan 0.000 0.463 129 L N 3.375 124.321 121.223 -0.461 0.000 2.322 129 L HA 0.472 4.812 4.340 0.000 0.000 0.281 129 L C -0.042 176.401 176.870 -0.712 0.000 1.014 129 L CA -0.219 54.369 54.840 -0.419 0.000 0.815 129 L CB 1.049 42.984 42.059 -0.206 0.000 1.247 129 L HN 0.435 nan 8.230 nan 0.000 0.421 130 H N 1.508 120.346 119.070 -0.387 0.000 2.821 130 H HA 0.264 4.820 4.556 0.000 0.000 0.373 130 H C -0.653 174.412 175.328 -0.438 0.000 1.165 130 H CA -0.791 54.929 56.048 -0.545 0.000 1.154 130 H CB 1.642 30.687 29.762 -1.195 0.000 1.765 130 H HN 0.544 nan 8.280 nan 0.000 0.549 131 D N 1.148 121.481 120.400 -0.112 0.000 2.689 131 D HA -0.163 4.477 4.640 0.000 0.000 0.237 131 D C 1.070 177.342 176.300 -0.046 0.000 1.148 131 D CA 0.234 54.218 54.000 -0.028 0.000 0.656 131 D CB -0.777 40.063 40.800 0.067 0.000 1.050 131 D HN 0.460 nan 8.370 nan 0.000 0.426 132 L N -0.188 120.995 121.223 -0.067 0.000 2.191 132 L HA -0.201 4.139 4.340 0.000 0.000 0.212 132 L C 2.148 178.920 176.870 -0.164 0.000 1.103 132 L CA 1.224 56.001 54.840 -0.104 0.000 0.769 132 L CB -0.276 41.738 42.059 -0.074 0.000 0.908 132 L HN 0.398 nan 8.230 nan 0.000 0.438 133 Q N -0.513 119.209 119.800 -0.131 0.000 2.282 133 Q HA 0.171 4.511 4.340 0.000 0.000 0.206 133 Q C 1.059 177.018 176.000 -0.069 0.000 0.878 133 Q CA 0.077 55.798 55.803 -0.137 0.000 0.944 133 Q CB 0.648 29.311 28.738 -0.124 0.000 1.100 133 Q HN 0.418 nan 8.270 nan 0.000 0.509 134 G N 1.904 110.681 108.800 -0.039 0.000 2.621 134 G HA2 0.014 3.974 3.960 0.000 0.000 0.271 134 G HA3 0.014 3.974 3.960 0.000 0.000 0.271 134 G C 0.543 175.427 174.900 -0.027 0.000 1.236 134 G CA -0.287 44.804 45.100 -0.013 0.000 0.958 134 G HN 0.287 nan 8.290 nan 0.000 0.512 135 E N -1.424 118.764 120.200 -0.020 0.000 2.442 135 E HA 0.071 4.421 4.350 0.000 0.000 0.195 135 E C 0.483 177.055 176.600 -0.046 0.000 1.030 135 E CA 0.257 56.632 56.400 -0.041 0.000 0.869 135 E CB 0.220 29.902 29.700 -0.031 0.000 0.857 135 E HN 0.351 nan 8.360 nan 0.000 0.505 136 R N 2.030 122.529 120.500 -0.003 0.000 2.639 136 R HA 0.294 4.634 4.340 0.000 0.000 0.273 136 R C -2.621 173.747 176.300 0.113 0.000 1.732 136 R CA -1.683 54.435 56.100 0.029 0.000 1.586 136 R CB 1.109 31.429 30.300 0.033 0.000 1.263 136 R HN 0.141 nan 8.270 nan 0.000 0.615 137 P HA 0.085 nan 4.420 nan 0.000 0.274 137 P C -1.148 176.295 177.300 0.238 0.000 1.246 137 P CA -0.072 63.090 63.100 0.104 0.000 0.795 137 P CB 0.647 32.356 31.700 0.015 0.000 1.006 138 Y N -2.422 117.937 120.300 0.098 0.000 2.638 138 Y HA 0.673 5.223 4.550 0.000 0.000 0.335 138 Y C -1.607 174.421 175.900 0.214 0.000 1.155 138 Y CA -1.449 56.726 58.100 0.124 0.000 1.046 138 Y CB 0.623 39.135 38.460 0.086 0.000 1.303 138 Y HN 0.086 nan 8.280 nan 0.000 0.460 139 V N 1.839 121.976 119.914 0.372 0.000 2.604 139 V HA 0.729 4.849 4.120 0.000 0.000 0.305 139 V C -0.387 175.979 176.094 0.454 0.000 1.043 139 V CA -0.308 62.179 62.300 0.311 0.000 0.888 139 V CB 1.809 33.753 31.823 0.201 0.000 0.995 139 V HN 1.023 nan 8.190 nan 0.000 0.429 140 T N 1.612 116.435 114.554 0.449 0.000 2.885 140 T HA 0.917 5.268 4.350 0.000 0.000 0.285 140 T C -0.819 174.113 174.700 0.388 0.000 1.019 140 T CA -0.552 61.770 62.100 0.370 0.000 1.010 140 T CB 1.908 70.967 68.868 0.319 0.000 1.022 140 T HN 0.798 nan 8.240 nan 0.000 0.466 141 F N -1.387 118.616 119.950 0.088 0.000 2.745 141 F HA 0.808 5.335 4.527 0.000 0.000 0.316 141 F C -1.263 174.562 175.800 0.041 0.000 1.155 141 F CA -1.358 56.673 58.000 0.052 0.000 0.937 141 F CB 1.209 40.229 39.000 0.034 0.000 1.361 141 F HN 0.589 nan 8.300 nan 0.000 0.472 142 E N 1.077 121.362 120.200 0.142 0.000 2.176 142 E HA 0.470 4.820 4.350 0.000 0.000 0.267 142 E C -1.355 175.322 176.600 0.129 0.000 0.893 142 E CA -1.021 55.394 56.400 0.024 0.000 0.761 142 E CB 2.567 32.290 29.700 0.038 0.000 1.133 142 E HN 0.597 nan 8.360 nan 0.000 0.409 143 R N 2.743 123.273 120.500 0.050 0.000 2.451 143 R HA 0.112 4.452 4.340 0.000 0.000 0.307 143 R C -1.085 175.243 176.300 0.046 0.000 0.965 143 R CA -0.370 55.798 56.100 0.114 0.000 0.865 143 R CB 0.421 30.822 30.300 0.167 0.000 1.174 143 R HN 0.659 nan 8.270 nan 0.000 0.455 144 D N 2.833 123.264 120.400 0.051 0.000 2.702 144 D HA -0.227 4.413 4.640 0.000 0.000 0.233 144 D C 0.733 177.041 176.300 0.013 0.000 1.164 144 D CA 1.432 55.450 54.000 0.031 0.000 0.638 144 D CB -1.252 39.566 40.800 0.030 0.000 1.041 144 D HN 0.990 nan 8.370 nan 0.000 0.422 145 G N -0.669 108.136 108.800 0.009 0.000 2.317 145 G HA2 -0.317 3.643 3.960 0.000 0.000 0.227 145 G HA3 -0.317 3.643 3.960 0.000 0.000 0.227 145 G C 0.033 174.921 174.900 -0.021 0.000 1.042 145 G CA 0.172 45.270 45.100 -0.003 0.000 0.623 145 G HN 1.046 nan 8.290 nan 0.000 0.509 146 E N 0.683 120.861 120.200 -0.036 0.000 2.227 146 E HA 0.666 5.016 4.350 0.000 0.000 0.282 146 E C -0.026 176.504 176.600 -0.117 0.000 1.015 146 E CA -0.963 55.398 56.400 -0.065 0.000 0.823 146 E CB 1.325 30.986 29.700 -0.064 0.000 1.081 146 E HN 0.235 nan 8.360 nan 0.000 0.396 147 R N 3.811 124.241 120.500 -0.117 0.000 2.248 147 R HA 0.263 4.603 4.340 0.000 0.000 0.328 147 R C -0.910 175.246 176.300 -0.240 0.000 1.067 147 R CA -0.054 55.950 56.100 -0.159 0.000 0.924 147 R CB 0.090 30.340 30.300 -0.083 0.000 1.013 147 R HN 0.605 nan 8.270 nan 0.000 0.454 148 L N 3.610 124.553 121.223 -0.468 0.000 2.334 148 L HA 0.631 4.972 4.340 0.000 0.000 0.270 148 L C 0.215 176.854 176.870 -0.385 0.000 1.018 148 L CA -1.126 53.416 54.840 -0.497 0.000 0.811 148 L CB 1.776 43.399 42.059 -0.728 0.000 1.271 148 L HN 0.503 nan 8.230 nan 0.000 0.443 149 R N 1.717 122.124 120.500 -0.156 0.000 2.562 149 R HA 0.661 5.002 4.340 0.000 0.000 0.298 149 R C -1.737 174.637 176.300 0.124 0.000 0.961 149 R CA -0.728 55.385 56.100 0.022 0.000 0.881 149 R CB 1.811 32.081 30.300 -0.050 0.000 1.159 149 R HN 0.500 nan 8.270 nan 0.000 0.450 150 L N 3.941 125.321 121.223 0.262 0.000 2.349 150 L HA 0.453 4.793 4.340 0.000 0.000 0.278 150 L C -1.321 175.674 176.870 0.208 0.000 0.996 150 L CA -0.270 54.715 54.840 0.242 0.000 0.825 150 L CB 1.778 44.020 42.059 0.305 0.000 1.243 150 L HN 0.648 nan 8.230 nan 0.000 0.412 151 D N 4.565 125.045 120.400 0.133 0.000 2.210 151 D HA 0.588 5.228 4.640 0.000 0.000 0.249 151 D C -0.499 175.866 176.300 0.108 0.000 1.062 151 D CA 0.105 54.178 54.000 0.121 0.000 0.891 151 D CB 1.687 42.516 40.800 0.049 0.000 1.186 151 D HN 0.822 nan 8.370 nan 0.000 0.432 152 C N -0.273 119.092 119.300 0.107 0.000 3.336 152 C HA 0.426 4.886 4.460 0.000 0.000 0.339 152 C C 0.580 175.592 174.990 0.036 0.000 1.468 152 C CA -0.673 58.397 59.018 0.086 0.000 1.287 152 C CB 1.469 29.275 27.740 0.109 0.000 1.682 152 C HN 0.496 nan 8.230 nan 0.000 0.451 153 D N -0.696 119.709 120.400 0.008 0.000 2.323 153 D HA 0.212 4.852 4.640 0.000 0.000 0.218 153 D C -0.358 175.689 176.300 -0.421 0.000 0.973 153 D CA 1.637 55.495 54.000 -0.235 0.000 0.890 153 D CB 0.126 40.771 40.800 -0.257 0.000 1.011 153 D HN 0.674 nan 8.370 nan 0.000 0.499 154 Y N -0.696 119.699 120.300 0.159 0.000 2.581 154 Y HA 0.525 5.075 4.550 0.000 0.000 0.345 154 Y C -0.396 175.593 175.900 0.149 0.000 1.036 154 Y CA -0.971 57.236 58.100 0.179 0.000 1.042 154 Y CB 2.020 40.626 38.460 0.243 0.000 1.289 154 Y HN -0.344 nan 8.280 nan 0.000 0.471 155 I N 1.791 122.554 120.570 0.322 0.000 2.498 155 I HA 0.697 4.867 4.170 0.000 0.000 0.290 155 I C -0.818 175.422 176.117 0.204 0.000 1.032 155 I CA -1.025 60.388 61.300 0.189 0.000 1.073 155 I CB 1.956 40.012 38.000 0.094 0.000 1.251 155 I HN 0.710 nan 8.210 nan 0.000 0.426 156 A N 4.362 127.268 122.820 0.143 0.000 2.273 156 A HA 0.703 5.024 4.320 0.000 0.000 0.315 156 A C 0.253 177.878 177.584 0.067 0.000 1.256 156 A CA -0.549 51.559 52.037 0.119 0.000 0.851 156 A CB 0.768 19.812 19.000 0.072 0.000 1.172 156 A HN 0.867 nan 8.150 nan 0.000 0.508 157 G N 0.930 109.768 108.800 0.064 0.000 2.519 157 G HA2 0.405 4.365 3.960 0.000 0.000 0.306 157 G HA3 0.405 4.365 3.960 0.000 0.000 0.306 157 G C 0.075 174.990 174.900 0.026 0.000 0.965 157 G CA -0.147 44.971 45.100 0.029 0.000 1.291 157 G HN 0.765 nan 8.290 nan 0.000 0.450 158 C N 2.844 122.152 119.300 0.013 0.000 2.557 158 C HA 0.200 4.660 4.460 0.000 0.000 0.281 158 C C 0.920 175.911 174.990 0.002 0.000 1.490 158 C CA -0.994 58.031 59.018 0.012 0.000 1.771 158 C CB -0.652 27.098 27.740 0.016 0.000 2.887 158 C HN 0.812 nan 8.230 nan 0.000 0.527 159 D N -0.041 120.355 120.400 -0.007 0.000 2.358 159 D HA 0.342 4.982 4.640 0.000 0.000 0.224 159 D C 1.103 177.404 176.300 0.002 0.000 1.123 159 D CA 0.560 54.556 54.000 -0.007 0.000 0.833 159 D CB -0.123 40.664 40.800 -0.022 0.000 0.946 159 D HN 0.516 nan 8.370 nan 0.000 0.505 160 G N 0.438 109.240 108.800 0.004 0.000 2.750 160 G HA2 -0.344 3.616 3.960 0.000 0.000 0.228 160 G HA3 -0.344 3.616 3.960 0.000 0.000 0.228 160 G C 0.254 175.145 174.900 -0.016 0.000 1.367 160 G CA -0.235 44.878 45.100 0.022 0.000 0.871 160 G HN 0.137 nan 8.290 nan 0.000 0.560 161 F N 0.437 120.281 119.950 -0.176 0.000 2.161 161 F HA -0.020 4.507 4.527 0.000 0.000 0.300 161 F C 2.364 177.895 175.800 -0.448 0.000 1.089 161 F CA 2.679 60.455 58.000 -0.373 0.000 1.282 161 F CB -0.124 38.563 39.000 -0.522 0.000 1.010 161 F HN 0.500 nan 8.300 nan 0.000 0.485 162 H N -0.838 118.142 119.070 -0.151 0.000 2.519 162 H HA 0.302 4.858 4.556 0.000 0.000 0.289 162 H C 1.202 176.437 175.328 -0.155 0.000 1.040 162 H CA 0.028 55.958 56.048 -0.196 0.000 1.165 162 H CB -0.476 29.253 29.762 -0.056 0.000 1.462 162 H HN 0.197 nan 8.280 nan 0.000 0.555 163 G N 0.116 108.866 108.800 -0.083 0.000 2.634 163 G HA2 0.072 4.033 3.960 0.000 0.000 0.255 163 G HA3 0.072 4.033 3.960 0.000 0.000 0.255 163 G C 0.877 175.728 174.900 -0.081 0.000 1.205 163 G CA -0.354 44.710 45.100 -0.060 0.000 0.884 163 G HN 0.341 nan 8.290 nan 0.000 0.549 164 I N 0.318 120.851 120.570 -0.061 0.000 2.716 164 I HA -0.055 4.115 4.170 0.000 0.000 0.259 164 I C 2.819 178.893 176.117 -0.072 0.000 1.172 164 I CA 1.675 62.935 61.300 -0.066 0.000 1.478 164 I CB -0.118 37.849 38.000 -0.056 0.000 1.104 164 I HN 0.523 nan 8.210 nan 0.000 0.439 165 S N 0.638 116.301 115.700 -0.061 0.000 2.356 165 S HA -0.281 4.189 4.470 0.000 0.000 0.223 165 S C 2.339 176.908 174.600 -0.051 0.000 1.032 165 S CA 1.387 59.558 58.200 -0.050 0.000 1.005 165 S CB -0.794 62.389 63.200 -0.027 0.000 0.867 165 S HN 0.553 nan 8.310 nan 0.000 0.449 166 R N 1.167 121.631 120.500 -0.061 0.000 2.120 166 R HA -0.029 4.311 4.340 0.000 0.000 0.234 166 R C 2.493 178.751 176.300 -0.070 0.000 1.123 166 R CA 1.512 57.581 56.100 -0.052 0.000 0.975 166 R CB -0.294 29.974 30.300 -0.053 0.000 0.866 166 R HN 0.613 nan 8.270 nan 0.000 0.446 167 Q N -0.648 119.098 119.800 -0.090 0.000 2.364 167 Q HA -0.020 4.320 4.340 0.000 0.000 0.207 167 Q C 1.403 177.353 176.000 -0.084 0.000 0.970 167 Q CA 1.220 56.970 55.803 -0.087 0.000 0.888 167 Q CB 0.396 29.080 28.738 -0.089 0.000 0.951 167 Q HN 0.241 nan 8.270 nan 0.000 0.469 168 S N 0.217 115.867 115.700 -0.082 0.000 2.593 168 S HA 0.139 4.609 4.470 0.000 0.000 0.217 168 S C 0.617 175.162 174.600 -0.092 0.000 0.966 168 S CA 0.119 58.268 58.200 -0.085 0.000 0.914 168 S CB 0.241 63.389 63.200 -0.086 0.000 0.776 168 S HN 0.229 nan 8.310 nan 0.000 0.523 169 I N 2.914 123.411 120.570 -0.123 0.000 2.342 169 I HA 0.255 4.426 4.170 0.000 0.000 0.291 169 I C -2.560 173.405 176.117 -0.253 0.000 1.010 169 I CA -2.644 58.502 61.300 -0.257 0.000 1.308 169 I CB 0.948 38.821 38.000 -0.211 0.000 1.400 169 I HN -0.194 nan 8.210 nan 0.000 0.488 170 P HA -0.067 nan 4.420 nan 0.000 0.256 170 P C 0.559 177.763 177.300 -0.160 0.000 1.173 170 P CA 0.196 63.179 63.100 -0.196 0.000 0.768 170 P CB 0.772 32.356 31.700 -0.194 0.000 0.758 171 A N 4.559 127.315 122.820 -0.106 0.000 2.042 171 A HA -0.269 4.051 4.320 0.000 0.000 0.222 171 A C 1.772 179.310 177.584 -0.076 0.000 1.167 171 A CA 1.706 53.694 52.037 -0.081 0.000 0.649 171 A CB -0.776 18.188 19.000 -0.059 0.000 0.809 171 A HN 0.613 nan 8.150 nan 0.000 0.457 172 E N -1.229 118.926 120.200 -0.075 0.000 2.347 172 E HA -0.099 4.251 4.350 0.000 0.000 0.196 172 E C 1.923 178.487 176.600 -0.060 0.000 1.008 172 E CA 0.613 56.977 56.400 -0.061 0.000 0.852 172 E CB -0.025 29.646 29.700 -0.048 0.000 0.783 172 E HN 0.476 nan 8.360 nan 0.000 0.505 173 R N 0.020 120.471 120.500 -0.082 0.000 2.276 173 R HA 0.163 4.503 4.340 0.000 0.000 0.196 173 R C 0.275 176.547 176.300 -0.047 0.000 0.961 173 R CA 0.252 56.312 56.100 -0.066 0.000 1.024 173 R CB 0.315 30.550 30.300 -0.109 0.000 0.940 173 R HN 0.020 nan 8.270 nan 0.000 0.480 174 L N 0.425 121.612 121.223 -0.060 0.000 2.322 174 L HA 0.402 4.742 4.340 0.000 0.000 0.279 174 L C -0.197 176.635 176.870 -0.064 0.000 1.036 174 L CA -0.709 54.105 54.840 -0.044 0.000 0.807 174 L CB 1.712 43.743 42.059 -0.046 0.000 1.226 174 L HN -0.111 nan 8.230 nan 0.000 0.433 175 K N 2.004 122.369 120.400 -0.058 0.000 2.274 175 K HA 0.592 4.913 4.320 0.000 0.000 0.262 175 K C -1.390 175.054 176.600 -0.261 0.000 0.961 175 K CA -0.550 55.636 56.287 -0.167 0.000 0.833 175 K CB 1.930 34.380 32.500 -0.083 0.000 1.102 175 K HN 0.304 nan 8.250 nan 0.000 0.436 176 V N 5.042 124.699 119.914 -0.427 0.000 2.513 176 V HA 0.504 4.624 4.120 0.000 0.000 0.299 176 V C -0.934 174.787 176.094 -0.621 0.000 1.035 176 V CA -0.753 61.293 62.300 -0.425 0.000 0.889 176 V CB 1.080 32.768 31.823 -0.226 0.000 0.988 176 V HN 0.568 nan 8.190 nan 0.000 0.440 177 F N 2.708 122.544 119.950 -0.191 0.000 2.477 177 F HA 0.684 5.211 4.527 0.000 0.000 0.335 177 F C 0.068 175.822 175.800 -0.075 0.000 1.130 177 F CA -0.453 57.523 58.000 -0.041 0.000 0.948 177 F CB 1.714 40.814 39.000 0.166 0.000 1.154 177 F HN 0.529 nan 8.300 nan 0.000 0.439 178 E N 3.003 123.285 120.200 0.137 0.000 2.366 178 E HA 0.610 4.960 4.350 0.000 0.000 0.278 178 E C -1.576 175.066 176.600 0.071 0.000 0.923 178 E CA -1.012 55.480 56.400 0.154 0.000 0.761 178 E CB 2.414 32.261 29.700 0.245 0.000 1.231 178 E HN 0.711 nan 8.360 nan 0.000 0.443 179 R N 3.190 123.702 120.500 0.020 0.000 2.538 179 R HA 0.473 4.813 4.340 0.000 0.000 0.292 179 R C -1.933 174.218 176.300 -0.249 0.000 1.008 179 R CA -0.574 55.436 56.100 -0.149 0.000 0.896 179 R CB 1.767 31.928 30.300 -0.231 0.000 1.187 179 R HN 0.281 nan 8.270 nan 0.000 0.440 180 V N 5.125 124.872 119.914 -0.279 0.000 2.435 180 V HA 0.415 4.535 4.120 0.000 0.000 0.290 180 V C -0.781 175.069 176.094 -0.407 0.000 1.030 180 V CA -0.671 61.488 62.300 -0.235 0.000 0.881 180 V CB 1.210 32.962 31.823 -0.119 0.000 0.983 180 V HN 0.627 nan 8.190 nan 0.000 0.445 181 Y N 5.432 125.576 120.300 -0.260 0.000 2.320 181 Y HA 0.387 4.937 4.550 0.000 0.000 0.324 181 Y C -1.292 174.262 175.900 -0.577 0.000 1.190 181 Y CA -2.240 55.550 58.100 -0.517 0.000 1.215 181 Y CB 1.003 38.960 38.460 -0.838 0.000 1.221 181 Y HN 0.441 nan 8.280 nan 0.000 0.486 182 P HA 0.044 nan 4.420 nan 0.000 0.258 182 P C -1.221 175.973 177.300 -0.177 0.000 1.559 182 P CA 0.561 63.497 63.100 -0.272 0.000 0.855 182 P CB -0.592 31.039 31.700 -0.114 0.000 1.594 183 F N -3.079 116.872 119.950 0.002 0.000 2.741 183 F HA 0.797 5.324 4.527 0.000 0.000 0.313 183 F C -0.425 175.379 175.800 0.006 0.000 1.153 183 F CA -1.664 56.336 58.000 -0.001 0.000 0.931 183 F CB 0.430 39.410 39.000 -0.033 0.000 1.335 183 F HN -0.095 nan 8.300 nan 0.000 0.460 184 G N -0.945 108.083 108.800 0.379 0.000 2.730 184 G HA2 0.541 4.501 3.960 0.000 0.000 0.289 184 G HA3 0.541 4.501 3.960 0.000 0.000 0.289 184 G C -2.639 172.528 174.900 0.445 0.000 1.341 184 G CA -0.826 44.443 45.100 0.281 0.000 0.932 184 G HN 0.568 nan 8.290 nan 0.000 0.481 185 W N 0.223 121.572 121.300 0.082 0.000 2.429 185 W HA 0.553 5.213 4.660 0.000 0.000 0.314 185 W C -0.594 175.987 176.519 0.105 0.000 1.062 185 W CA -1.165 56.247 57.345 0.112 0.000 1.211 185 W CB 1.605 31.117 29.460 0.087 0.000 1.305 185 W HN 0.287 nan 8.180 nan 0.000 0.476 186 L N 4.557 125.921 121.223 0.235 0.000 2.261 186 L HA 0.765 5.105 4.340 0.000 0.000 0.289 186 L C 0.259 177.242 176.870 0.189 0.000 1.059 186 L CA -0.141 54.740 54.840 0.068 0.000 0.816 186 L CB 0.251 42.168 42.059 -0.237 0.000 1.191 186 L HN 0.416 nan 8.230 nan 0.000 0.431 187 G N 5.194 114.060 108.800 0.110 0.000 2.400 187 G HA2 0.600 4.560 3.960 0.000 0.000 0.333 187 G HA3 0.600 4.560 3.960 0.000 0.000 0.333 187 G C -1.763 172.875 174.900 -0.436 0.000 1.143 187 G CA -0.608 44.405 45.100 -0.146 0.000 0.914 187 G HN 0.728 nan 8.290 nan 0.000 0.480 188 L N 1.652 122.482 121.223 -0.654 0.000 2.438 188 L HA 0.675 5.016 4.340 0.000 0.000 0.270 188 L C -1.430 175.188 176.870 -0.420 0.000 0.972 188 L CA -0.993 53.423 54.840 -0.707 0.000 0.831 188 L CB 2.012 43.220 42.059 -1.418 0.000 1.273 188 L HN 0.466 nan 8.230 nan 0.000 0.405 189 L N 5.249 126.309 121.223 -0.272 0.000 2.307 189 L HA 0.937 5.277 4.340 0.000 0.000 0.284 189 L C -0.641 176.196 176.870 -0.055 0.000 1.023 189 L CA 0.100 54.847 54.840 -0.154 0.000 0.810 189 L CB 1.497 43.476 42.059 -0.134 0.000 1.231 189 L HN 0.719 nan 8.230 nan 0.000 0.423 190 A N 3.036 125.879 122.820 0.038 0.000 2.539 190 A HA 0.528 4.849 4.320 0.000 0.000 0.296 190 A C -0.978 176.656 177.584 0.083 0.000 1.073 190 A CA -0.608 51.499 52.037 0.115 0.000 0.700 190 A CB 1.107 20.297 19.000 0.317 0.000 1.296 190 A HN 0.594 nan 8.150 nan 0.000 0.405 191 D N 2.210 122.648 120.400 0.063 0.000 2.994 191 D HA 0.303 4.943 4.640 0.000 0.000 0.240 191 D C 0.138 176.462 176.300 0.041 0.000 1.195 191 D CA 0.654 54.677 54.000 0.038 0.000 0.957 191 D CB 0.005 40.818 40.800 0.022 0.000 1.105 191 D HN 0.651 nan 8.370 nan 0.000 0.477 192 T N -2.082 112.510 114.554 0.063 0.000 2.907 192 T HA 0.622 4.972 4.350 0.000 0.000 0.292 192 T C -2.927 171.804 174.700 0.053 0.000 1.043 192 T CA -2.210 59.917 62.100 0.044 0.000 1.003 192 T CB 2.729 71.621 68.868 0.039 0.000 1.084 192 T HN -0.157 nan 8.240 nan 0.000 0.483 193 P HA 0.287 nan 4.420 nan 0.000 0.276 193 P C -2.543 174.788 177.300 0.051 0.000 1.230 193 P CA -1.510 61.609 63.100 0.032 0.000 0.776 193 P CB -0.304 31.404 31.700 0.013 0.000 0.888 194 P HA -0.065 nan 4.420 nan 0.000 0.267 194 P C 1.052 178.370 177.300 0.030 0.000 1.200 194 P CA 0.038 63.163 63.100 0.041 0.000 0.772 194 P CB 0.814 32.513 31.700 -0.002 0.000 0.855 195 V N 1.220 121.195 119.914 0.103 0.000 2.970 195 V HA -0.045 4.075 4.120 0.000 0.000 0.260 195 V C 0.931 176.989 176.094 -0.060 0.000 1.100 195 V CA 1.879 64.201 62.300 0.036 0.000 1.122 195 V CB -0.255 31.629 31.823 0.102 0.000 0.721 195 V HN 0.764 nan 8.190 nan 0.000 0.483 196 S N -2.582 113.069 115.700 -0.081 0.000 2.579 196 S HA 0.423 4.893 4.470 0.000 0.000 0.272 196 S C 0.150 174.659 174.600 -0.152 0.000 1.141 196 S CA -0.476 57.634 58.200 -0.150 0.000 0.843 196 S CB 1.416 64.584 63.200 -0.053 0.000 1.122 196 S HN 0.467 nan 8.310 nan 0.000 0.468 197 H N 0.689 119.743 119.070 -0.027 0.000 2.547 197 H HA 0.323 4.879 4.556 0.000 0.000 0.272 197 H C 0.257 175.475 175.328 -0.183 0.000 0.989 197 H CA 0.614 56.616 56.048 -0.076 0.000 1.214 197 H CB 0.423 30.132 29.762 -0.088 0.000 1.389 197 H HN 0.445 nan 8.280 nan 0.000 0.577 198 E N 0.096 120.289 120.200 -0.011 0.000 2.369 198 E HA 0.268 4.618 4.350 0.000 0.000 0.270 198 E C -1.056 175.604 176.600 0.099 0.000 0.909 198 E CA -1.051 55.343 56.400 -0.009 0.000 0.775 198 E CB 2.287 31.976 29.700 -0.019 0.000 1.270 198 E HN -0.064 nan 8.360 nan 0.000 0.445 199 L N 1.470 122.800 121.223 0.179 0.000 2.467 199 L HA 0.229 4.569 4.340 0.000 0.000 0.270 199 L C -0.206 176.690 176.870 0.044 0.000 1.205 199 L CA 0.810 55.698 54.840 0.080 0.000 0.828 199 L CB 0.095 42.207 42.059 0.087 0.000 1.101 199 L HN 0.409 nan 8.230 nan 0.000 0.479 200 I N 2.138 122.679 120.570 -0.049 0.000 2.468 200 I HA 0.222 4.392 4.170 0.000 0.000 0.284 200 I C -1.193 174.871 176.117 -0.090 0.000 1.038 200 I CA -0.598 60.701 61.300 -0.002 0.000 1.083 200 I CB 1.101 39.096 38.000 -0.008 0.000 1.223 200 I HN 0.345 nan 8.210 nan 0.000 0.443 201 Y N 4.625 124.932 120.300 0.012 0.000 2.313 201 Y HA 0.653 5.203 4.550 0.000 0.000 0.332 201 Y C 0.509 176.387 175.900 -0.038 0.000 1.071 201 Y CA -0.434 57.667 58.100 0.001 0.000 1.169 201 Y CB 1.713 40.253 38.460 0.134 0.000 1.192 201 Y HN 0.581 nan 8.280 nan 0.000 0.487 202 A N 3.687 126.481 122.820 -0.044 0.000 2.343 202 A HA 0.431 4.752 4.320 0.000 0.000 0.308 202 A C -1.098 176.492 177.584 0.010 0.000 1.092 202 A CA -0.880 51.145 52.037 -0.020 0.000 0.751 202 A CB 0.849 19.786 19.000 -0.105 0.000 1.203 202 A HN 0.678 nan 8.150 nan 0.000 0.452 203 N N 2.291 121.055 118.700 0.107 0.000 2.425 203 N HA 0.271 5.011 4.740 0.000 0.000 0.268 203 N C -1.105 174.479 175.510 0.124 0.000 0.991 203 N CA 0.014 53.122 53.050 0.097 0.000 0.931 203 N CB 0.602 39.136 38.487 0.078 0.000 1.130 203 N HN 0.816 nan 8.380 nan 0.000 0.493 204 H N 3.329 122.391 119.070 -0.014 0.000 2.895 204 H HA 0.361 4.917 4.556 0.000 0.000 0.373 204 H C -2.096 173.227 175.328 -0.009 0.000 1.174 204 H CA -1.575 54.462 56.048 -0.017 0.000 1.144 204 H CB 2.578 32.303 29.762 -0.060 0.000 1.793 204 H HN 0.290 nan 8.280 nan 0.000 0.551 205 P HA -0.060 nan 4.420 nan 0.000 0.218 205 P C 0.972 178.277 177.300 0.008 0.000 1.148 205 P CA 1.348 64.329 63.100 -0.198 0.000 0.822 205 P CB 0.187 31.718 31.700 -0.283 0.000 0.784 206 R N -1.391 119.243 120.500 0.223 0.000 2.276 206 R HA 0.293 4.633 4.340 0.000 0.000 0.203 206 R C 0.948 177.313 176.300 0.109 0.000 1.017 206 R CA 0.622 56.840 56.100 0.197 0.000 1.010 206 R CB -0.220 30.214 30.300 0.223 0.000 0.900 206 R HN 0.219 nan 8.270 nan 0.000 0.469 207 G N 0.332 109.187 108.800 0.092 0.000 2.340 207 G HA2 -0.116 3.844 3.960 0.000 0.000 0.527 207 G HA3 -0.116 3.844 3.960 0.000 0.000 0.527 207 G C -1.242 173.646 174.900 -0.020 0.000 1.381 207 G CA -1.001 44.104 45.100 0.008 0.000 1.001 207 G HN 0.103 nan 8.290 nan 0.000 0.626 208 F N 1.253 121.032 119.950 -0.285 0.000 2.506 208 F HA 0.641 5.168 4.527 0.000 0.000 0.351 208 F C 0.499 176.078 175.800 -0.368 0.000 1.136 208 F CA 0.819 58.580 58.000 -0.398 0.000 1.298 208 F CB 0.941 39.481 39.000 -0.767 0.000 1.145 208 F HN 1.308 nan 8.300 nan 0.000 0.593 209 A N 5.989 128.074 122.820 -1.224 0.000 2.515 209 A HA 0.733 5.053 4.320 0.000 0.000 0.298 209 A C -2.258 174.527 177.584 -1.331 0.000 1.059 209 A CA -0.702 50.688 52.037 -1.079 0.000 0.698 209 A CB 1.561 20.225 19.000 -0.561 0.000 1.289 209 A HN 0.962 nan 8.150 nan 0.000 0.404 210 L N 1.345 122.019 121.223 -0.916 0.000 2.470 210 L HA 0.694 5.034 4.340 0.000 0.000 0.268 210 L C -1.364 175.378 176.870 -0.213 0.000 0.964 210 L CA -0.283 54.180 54.840 -0.628 0.000 0.839 210 L CB 1.511 43.183 42.059 -0.645 0.000 1.276 210 L HN 0.661 nan 8.230 nan 0.000 0.403 211 C N 3.401 122.607 119.300 -0.156 0.000 2.239 211 C HA 0.803 5.263 4.460 0.000 0.000 0.323 211 C C 0.753 175.626 174.990 -0.194 0.000 1.205 211 C CA -0.241 58.750 59.018 -0.045 0.000 1.584 211 C CB -0.156 27.649 27.740 0.108 0.000 2.201 211 C HN 0.910 nan 8.230 nan 0.000 0.475 212 S N 1.913 117.416 115.700 -0.327 0.000 2.837 212 S HA 0.825 5.295 4.470 0.000 0.000 0.314 212 S C -1.163 173.279 174.600 -0.263 0.000 1.098 212 S CA -0.402 57.681 58.200 -0.195 0.000 0.903 212 S CB 1.485 64.654 63.200 -0.051 0.000 1.310 212 S HN 0.881 nan 8.310 nan 0.000 0.581 213 Q N -0.396 119.331 119.800 -0.122 0.000 2.630 213 Q HA 0.580 4.920 4.340 0.000 0.000 0.295 213 Q C -0.890 175.084 176.000 -0.044 0.000 0.944 213 Q CA -1.015 54.732 55.803 -0.092 0.000 0.766 213 Q CB 0.977 29.715 28.738 -0.001 0.000 1.471 213 Q HN 0.427 nan 8.270 nan 0.000 0.416 214 R N -0.244 120.237 120.500 -0.030 0.000 2.507 214 R HA 0.338 4.678 4.340 0.000 0.000 0.230 214 R C 0.153 176.466 176.300 0.023 0.000 0.897 214 R CA 1.196 57.285 56.100 -0.018 0.000 1.006 214 R CB 1.367 31.639 30.300 -0.047 0.000 1.341 214 R HN 0.911 nan 8.270 nan 0.000 0.604 215 S N -2.219 113.503 115.700 0.037 0.000 2.694 215 S HA 0.424 4.894 4.470 0.000 0.000 0.273 215 S C 0.418 175.059 174.600 0.069 0.000 1.180 215 S CA -0.128 58.110 58.200 0.064 0.000 0.864 215 S CB 0.652 63.883 63.200 0.051 0.000 1.198 215 S HN -0.041 nan 8.310 nan 0.000 0.499 216 A N 0.659 123.523 122.820 0.072 0.000 2.121 216 A HA 0.210 4.530 4.320 0.000 0.000 0.218 216 A C 1.669 179.286 177.584 0.055 0.000 1.154 216 A CA 1.908 53.990 52.037 0.076 0.000 0.679 216 A CB -1.152 17.890 19.000 0.069 0.000 0.795 216 A HN 1.635 nan 8.150 nan 0.000 0.458 217 T N -4.121 110.457 114.554 0.041 0.000 3.231 217 T HA 0.443 4.794 4.350 0.000 0.000 0.292 217 T C 0.133 174.848 174.700 0.024 0.000 1.001 217 T CA -0.390 61.728 62.100 0.030 0.000 0.920 217 T CB -0.098 68.784 68.868 0.024 0.000 1.140 217 T HN 0.323 nan 8.240 nan 0.000 0.525 218 R N 0.765 121.276 120.500 0.019 0.000 2.538 218 R HA 0.658 4.998 4.340 0.000 0.000 0.292 218 R C -1.420 174.866 176.300 -0.022 0.000 1.008 218 R CA -0.236 55.867 56.100 0.004 0.000 0.896 218 R CB 1.732 32.027 30.300 -0.009 0.000 1.187 218 R HN 0.146 nan 8.270 nan 0.000 0.440 219 S N 2.129 117.813 115.700 -0.027 0.000 2.621 219 S HA 0.606 5.076 4.470 0.000 0.000 0.302 219 S C -1.185 173.273 174.600 -0.237 0.000 1.093 219 S CA -0.760 57.348 58.200 -0.153 0.000 1.017 219 S CB 1.736 64.890 63.200 -0.076 0.000 1.077 219 S HN 0.547 nan 8.310 nan 0.000 0.517 220 R N 1.382 121.602 120.500 -0.467 0.000 2.502 220 R HA 0.517 4.857 4.340 0.000 0.000 0.298 220 R C -2.337 173.554 176.300 -0.682 0.000 1.018 220 R CA -0.357 55.466 56.100 -0.463 0.000 0.899 220 R CB 0.132 30.236 30.300 -0.326 0.000 1.181 220 R HN 0.638 nan 8.270 nan 0.000 0.444 221 Y N 3.406 123.488 120.300 -0.363 0.000 2.509 221 Y HA 0.579 5.129 4.550 0.000 0.000 0.341 221 Y C -0.771 174.924 175.900 -0.341 0.000 1.038 221 Y CA -0.550 57.416 58.100 -0.224 0.000 1.089 221 Y CB 1.953 40.444 38.460 0.053 0.000 1.241 221 Y HN 0.453 nan 8.280 nan 0.000 0.468 222 Y N 0.225 120.553 120.300 0.046 0.000 2.524 222 Y HA 0.668 5.219 4.550 0.000 0.000 0.347 222 Y C -0.753 174.954 175.900 -0.322 0.000 1.005 222 Y CA -1.404 56.634 58.100 -0.104 0.000 1.025 222 Y CB 2.141 40.377 38.460 -0.373 0.000 1.275 222 Y HN 0.384 nan 8.280 nan 0.000 0.460 223 V N -0.522 119.333 119.914 -0.098 0.000 2.841 223 V HA 0.536 4.656 4.120 0.000 0.000 0.310 223 V C -0.904 175.094 176.094 -0.161 0.000 1.090 223 V CA -1.139 60.979 62.300 -0.303 0.000 0.930 223 V CB 1.751 33.296 31.823 -0.463 0.000 1.014 223 V HN 0.858 nan 8.190 nan 0.000 0.425 224 Q N 2.263 122.005 119.800 -0.096 0.000 2.332 224 Q HA 0.628 4.968 4.340 0.000 0.000 0.263 224 Q C -0.635 175.363 176.000 -0.003 0.000 0.979 224 Q CA -0.233 55.599 55.803 0.048 0.000 0.885 224 Q CB 1.623 30.372 28.738 0.019 0.000 1.218 224 Q HN 1.404 nan 8.270 nan 0.000 0.405 225 V N 1.226 121.182 119.914 0.070 0.000 3.049 225 V HA 0.700 4.820 4.120 0.000 0.000 0.309 225 V C -2.738 173.461 176.094 0.174 0.000 1.148 225 V CA -2.313 60.029 62.300 0.070 0.000 0.990 225 V CB 1.579 33.356 31.823 -0.078 0.000 1.039 225 V HN 0.789 nan 8.190 nan 0.000 0.430 226 P HA 0.210 nan 4.420 nan 0.000 0.272 226 P C 0.506 177.907 177.300 0.167 0.000 1.240 226 P CA -0.238 62.979 63.100 0.194 0.000 0.791 226 P CB 1.085 32.889 31.700 0.173 0.000 0.978 227 L N 1.707 123.012 121.223 0.137 0.000 2.362 227 L HA -0.134 4.207 4.340 0.000 0.000 0.219 227 L C 2.361 179.292 176.870 0.102 0.000 1.134 227 L CA 1.864 56.766 54.840 0.104 0.000 0.807 227 L CB -1.547 40.552 42.059 0.066 0.000 0.927 227 L HN 0.404 nan 8.230 nan 0.000 0.447 228 S N -2.166 113.601 115.700 0.112 0.000 2.515 228 S HA 0.007 4.477 4.470 0.000 0.000 0.231 228 S C 0.726 175.407 174.600 0.135 0.000 0.987 228 S CA -0.065 58.199 58.200 0.107 0.000 0.936 228 S CB -0.463 62.795 63.200 0.098 0.000 0.766 228 S HN 0.312 nan 8.310 nan 0.000 0.528 229 E N 2.216 122.523 120.200 0.178 0.000 2.373 229 E HA 0.316 4.666 4.350 0.000 0.000 0.267 229 E C -0.436 176.287 176.600 0.206 0.000 1.032 229 E CA 0.172 56.724 56.400 0.253 0.000 0.889 229 E CB 0.614 30.536 29.700 0.371 0.000 0.984 229 E HN 0.472 nan 8.360 nan 0.000 0.425 230 K N 1.163 121.705 120.400 0.237 0.000 2.221 230 K HA 0.212 4.533 4.320 0.000 0.000 0.258 230 K C 0.838 177.594 176.600 0.259 0.000 0.944 230 K CA -0.538 55.858 56.287 0.181 0.000 0.823 230 K CB 2.350 34.928 32.500 0.130 0.000 1.113 230 K HN 0.183 nan 8.250 nan 0.000 0.431 231 V N 3.102 123.124 119.914 0.180 0.000 2.568 231 V HA -0.211 3.909 4.120 0.000 0.000 0.253 231 V C 1.642 177.862 176.094 0.209 0.000 1.072 231 V CA 1.905 64.315 62.300 0.185 0.000 1.084 231 V CB -0.415 31.454 31.823 0.078 0.000 0.676 231 V HN 0.809 nan 8.190 nan 0.000 0.469 232 E N -0.841 119.449 120.200 0.150 0.000 2.409 232 E HA -0.182 4.168 4.350 0.000 0.000 0.198 232 E C 1.144 177.804 176.600 0.101 0.000 1.024 232 E CA 1.036 57.499 56.400 0.106 0.000 0.861 232 E CB -0.415 29.325 29.700 0.066 0.000 0.788 232 E HN 0.608 nan 8.360 nan 0.000 0.521 233 D N -0.191 120.292 120.400 0.139 0.000 2.340 233 D HA 0.007 4.647 4.640 0.000 0.000 0.220 233 D C -0.629 175.579 176.300 -0.155 0.000 1.039 233 D CA 0.270 54.261 54.000 -0.015 0.000 0.866 233 D CB -0.113 40.651 40.800 -0.059 0.000 0.913 233 D HN 0.222 nan 8.370 nan 0.000 0.523 234 W N 1.924 123.237 121.300 0.022 0.000 2.394 234 W HA 0.266 4.927 4.660 0.000 0.000 0.312 234 W C 0.355 176.879 176.519 0.009 0.000 0.981 234 W CA -0.800 56.562 57.345 0.028 0.000 1.519 234 W CB 0.423 29.916 29.460 0.056 0.000 1.304 234 W HN -0.272 nan 8.180 nan 0.000 0.412 235 S N 0.066 115.849 115.700 0.139 0.000 2.589 235 S HA 0.050 4.521 4.470 0.000 0.000 0.265 235 S C 0.974 175.647 174.600 0.122 0.000 1.342 235 S CA -0.208 58.050 58.200 0.098 0.000 1.005 235 S CB 1.385 64.618 63.200 0.055 0.000 0.909 235 S HN 0.428 nan 8.310 nan 0.000 0.555 236 D N 1.400 121.848 120.400 0.080 0.000 2.123 236 D HA -0.164 4.476 4.640 0.000 0.000 0.196 236 D C 2.073 178.464 176.300 0.153 0.000 0.992 236 D CA 2.022 56.048 54.000 0.044 0.000 0.833 236 D CB -0.450 40.431 40.800 0.134 0.000 0.954 236 D HN 0.950 nan 8.370 nan 0.000 0.455 237 E N 0.753 121.082 120.200 0.216 0.000 2.110 237 E HA -0.199 4.151 4.350 0.000 0.000 0.193 237 E C 2.178 178.894 176.600 0.193 0.000 0.988 237 E CA 0.755 57.307 56.400 0.254 0.000 0.804 237 E CB -0.265 29.529 29.700 0.158 0.000 0.745 237 E HN 0.139 nan 8.360 nan 0.000 0.458 238 R N -0.009 120.573 120.500 0.137 0.000 2.081 238 R HA -0.162 4.178 4.340 0.000 0.000 0.235 238 R C 2.154 178.577 176.300 0.205 0.000 1.131 238 R CA 1.485 57.644 56.100 0.098 0.000 0.960 238 R CB -0.382 29.912 30.300 -0.011 0.000 0.856 238 R HN 0.308 nan 8.270 nan 0.000 0.436 239 F N -0.067 119.942 119.950 0.099 0.000 2.102 239 F HA -0.183 4.344 4.527 0.000 0.000 0.298 239 F C 1.517 177.227 175.800 -0.149 0.000 1.105 239 F CA 1.738 59.718 58.000 -0.033 0.000 1.239 239 F CB -0.428 38.383 39.000 -0.316 0.000 0.991 239 F HN 0.065 nan 8.300 nan 0.000 0.474 240 W N 0.233 121.646 121.300 0.188 0.000 2.363 240 W HA -0.184 4.476 4.660 0.000 0.000 0.296 240 W C 2.554 179.001 176.519 -0.119 0.000 1.212 240 W CA 1.419 58.765 57.345 0.001 0.000 1.260 240 W CB -1.008 28.466 29.460 0.023 0.000 1.131 240 W HN -0.142 nan 8.180 nan 0.000 0.530 241 T N -0.102 114.541 114.554 0.147 0.000 2.746 241 T HA -0.240 4.110 4.350 0.000 0.000 0.267 241 T C 1.449 176.120 174.700 -0.048 0.000 1.039 241 T CA 1.788 63.911 62.100 0.039 0.000 1.142 241 T CB -0.276 68.615 68.868 0.038 0.000 0.866 241 T HN 0.028 nan 8.240 nan 0.000 0.444 242 E N 1.055 121.205 120.200 -0.083 0.000 2.072 242 E HA 0.004 4.354 4.350 0.000 0.000 0.191 242 E C 2.052 178.478 176.600 -0.290 0.000 0.985 242 E CA 0.666 56.983 56.400 -0.139 0.000 0.801 242 E CB -0.626 29.057 29.700 -0.028 0.000 0.750 242 E HN 0.330 nan 8.360 nan 0.000 0.452 243 L N 0.491 121.448 121.223 -0.442 0.000 1.989 243 L HA -0.247 4.093 4.340 0.000 0.000 0.211 243 L C 2.101 178.801 176.870 -0.282 0.000 1.071 243 L CA 1.900 56.464 54.840 -0.459 0.000 0.749 243 L CB -0.318 41.448 42.059 -0.489 0.000 0.890 243 L HN 0.184 nan 8.230 nan 0.000 0.431 244 K N -0.411 119.880 120.400 -0.181 0.000 2.097 244 K HA -0.154 4.166 4.320 0.000 0.000 0.206 244 K C 1.980 178.471 176.600 -0.180 0.000 1.049 244 K CA 1.323 57.522 56.287 -0.145 0.000 0.933 244 K CB -0.195 32.254 32.500 -0.085 0.000 0.717 244 K HN 0.423 nan 8.250 nan 0.000 0.442 245 A N 1.187 123.888 122.820 -0.198 0.000 2.067 245 A HA -0.114 4.206 4.320 0.000 0.000 0.219 245 A C 1.794 179.098 177.584 -0.468 0.000 1.158 245 A CA 1.072 52.970 52.037 -0.231 0.000 0.661 245 A CB -0.173 18.729 19.000 -0.163 0.000 0.801 245 A HN 0.206 nan 8.150 nan 0.000 0.452 246 R N -1.181 119.014 120.500 -0.508 0.000 2.290 246 R HA 0.331 4.671 4.340 0.000 0.000 0.197 246 R C -0.219 175.817 176.300 -0.440 0.000 0.913 246 R CA -0.138 55.518 56.100 -0.740 0.000 1.040 246 R CB 0.020 30.033 30.300 -0.477 0.000 0.992 246 R HN 0.381 nan 8.270 nan 0.000 0.500 247 L N 1.178 122.230 121.223 -0.284 0.000 2.375 247 L HA 0.400 4.740 4.340 0.000 0.000 0.268 247 L C -2.142 174.667 176.870 -0.102 0.000 1.058 247 L CA -2.411 52.332 54.840 -0.161 0.000 0.803 247 L CB 0.631 42.609 42.059 -0.135 0.000 1.212 247 L HN -0.289 nan 8.230 nan 0.000 0.451 248 P HA 0.024 nan 4.420 nan 0.000 0.269 248 P C 0.443 177.714 177.300 -0.049 0.000 1.209 248 P CA -0.140 62.938 63.100 -0.038 0.000 0.776 248 P CB 0.822 32.502 31.700 -0.035 0.000 0.876 249 S N 2.469 118.145 115.700 -0.040 0.000 2.372 249 S HA -0.277 4.193 4.470 0.000 0.000 0.227 249 S C 1.553 176.126 174.600 -0.045 0.000 1.044 249 S CA 1.603 59.777 58.200 -0.043 0.000 1.050 249 S CB -0.984 62.196 63.200 -0.033 0.000 0.901 249 S HN 0.670 nan 8.310 nan 0.000 0.447 250 E N 1.522 121.698 120.200 -0.040 0.000 2.265 250 E HA -0.079 4.272 4.350 0.000 0.000 0.196 250 E C 1.966 178.540 176.600 -0.044 0.000 0.996 250 E CA 1.197 57.573 56.400 -0.039 0.000 0.832 250 E CB -0.599 29.081 29.700 -0.034 0.000 0.756 250 E HN 0.563 nan 8.360 nan 0.000 0.491 251 V N 1.603 121.488 119.914 -0.047 0.000 2.500 251 V HA -0.007 4.113 4.120 0.000 0.000 0.243 251 V C 2.652 178.709 176.094 -0.061 0.000 1.039 251 V CA 1.382 63.653 62.300 -0.048 0.000 1.053 251 V CB -0.567 31.231 31.823 -0.042 0.000 0.695 251 V HN 0.397 nan 8.190 nan 0.000 0.463 252 A N -0.284 122.493 122.820 -0.071 0.000 2.019 252 A HA -0.248 4.072 4.320 0.000 0.000 0.219 252 A C 2.200 179.734 177.584 -0.083 0.000 1.164 252 A CA 1.889 53.874 52.037 -0.086 0.000 0.644 252 A CB -0.457 18.489 19.000 -0.091 0.000 0.805 252 A HN 0.618 nan 8.150 nan 0.000 0.449 253 E N 0.409 120.568 120.200 -0.070 0.000 2.106 253 E HA -0.187 4.163 4.350 0.000 0.000 0.192 253 E C 1.455 178.012 176.600 -0.072 0.000 0.984 253 E CA 1.433 57.794 56.400 -0.066 0.000 0.806 253 E CB -0.054 29.614 29.700 -0.053 0.000 0.750 253 E HN 0.787 nan 8.360 nan 0.000 0.458 254 K N 0.291 120.649 120.400 -0.071 0.000 2.399 254 K HA 0.190 4.510 4.320 0.000 0.000 0.204 254 K C 0.459 177.006 176.600 -0.087 0.000 1.023 254 K CA -0.284 55.959 56.287 -0.073 0.000 1.127 254 K CB 0.338 32.801 32.500 -0.062 0.000 0.856 254 K HN 0.043 nan 8.250 nan 0.000 0.514 255 L N 2.781 123.939 121.223 -0.108 0.000 2.418 255 L HA 0.169 4.509 4.340 0.000 0.000 0.274 255 L C -0.708 176.035 176.870 -0.212 0.000 1.135 255 L CA -0.141 54.612 54.840 -0.144 0.000 0.870 255 L CB 1.150 43.105 42.059 -0.173 0.000 1.154 255 L HN -0.007 nan 8.230 nan 0.000 0.462 256 V N 5.007 124.798 119.914 -0.205 0.000 2.364 256 V HA 0.243 4.363 4.120 0.000 0.000 0.272 256 V C 0.721 176.542 176.094 -0.455 0.000 1.036 256 V CA -0.472 61.678 62.300 -0.250 0.000 0.880 256 V CB 1.477 33.215 31.823 -0.143 0.000 0.991 256 V HN 0.929 nan 8.190 nan 0.000 0.460 257 T N 2.222 116.374 114.554 -0.670 0.000 2.912 257 T HA 0.920 5.270 4.350 0.000 0.000 0.280 257 T C 0.156 174.444 174.700 -0.687 0.000 0.989 257 T CA -0.169 61.158 62.100 -1.288 0.000 0.995 257 T CB 2.066 69.976 68.868 -1.596 0.000 1.077 257 T HN 1.089 nan 8.240 nan 0.000 0.531 258 G N -0.006 108.496 108.800 -0.497 0.000 2.451 258 G HA2 0.565 4.525 3.960 0.000 0.000 0.292 258 G HA3 0.565 4.525 3.960 0.000 0.000 0.292 258 G C -3.427 171.627 174.900 0.256 0.000 1.427 258 G CA -1.182 43.891 45.100 -0.045 0.000 0.792 258 G HN 0.682 nan 8.290 nan 0.000 0.498 259 P HA 0.289 nan 4.420 nan 0.000 0.269 259 P C 0.269 177.655 177.300 0.143 0.000 1.209 259 P CA -0.173 63.024 63.100 0.161 0.000 0.776 259 P CB 0.911 32.659 31.700 0.080 0.000 0.876 260 S N 1.825 117.569 115.700 0.074 0.000 2.545 260 S HA 0.230 4.701 4.470 0.000 0.000 0.275 260 S C 0.939 175.525 174.600 -0.022 0.000 1.299 260 S CA -0.549 57.641 58.200 -0.017 0.000 1.048 260 S CB 0.211 63.330 63.200 -0.134 0.000 0.938 260 S HN 0.313 nan 8.310 nan 0.000 0.496 261 L N 0.530 121.732 121.223 -0.036 0.000 2.354 261 L HA 0.394 4.734 4.340 0.000 0.000 0.212 261 L C 1.155 177.988 176.870 -0.062 0.000 1.091 261 L CA 0.579 55.397 54.840 -0.037 0.000 0.828 261 L CB -0.011 42.029 42.059 -0.033 0.000 0.973 261 L HN 0.747 nan 8.230 nan 0.000 0.461 262 E N 0.405 120.549 120.200 -0.095 0.000 2.378 262 E HA 0.328 4.678 4.350 0.000 0.000 0.283 262 E C -1.618 174.885 176.600 -0.160 0.000 0.979 262 E CA -0.399 55.937 56.400 -0.107 0.000 0.795 262 E CB 2.331 31.972 29.700 -0.098 0.000 1.221 262 E HN -0.081 nan 8.360 nan 0.000 0.428 263 K N 1.254 121.569 120.400 -0.142 0.000 2.468 263 K HA 0.586 4.906 4.320 0.000 0.000 0.252 263 K C -1.325 175.215 176.600 -0.100 0.000 0.932 263 K CA -0.655 55.525 56.287 -0.178 0.000 0.794 263 K CB 2.014 34.409 32.500 -0.174 0.000 1.241 263 K HN 0.628 nan 8.250 nan 0.000 0.428 264 S N 1.583 117.233 115.700 -0.082 0.000 2.578 264 S HA 0.532 5.002 4.470 0.000 0.000 0.272 264 S C -1.137 173.474 174.600 0.020 0.000 1.145 264 S CA -0.952 57.237 58.200 -0.019 0.000 0.835 264 S CB 0.809 64.007 63.200 -0.003 0.000 1.104 264 S HN 0.456 nan 8.310 nan 0.000 0.458 265 I N 1.585 122.178 120.570 0.038 0.000 2.378 265 I HA 0.662 4.832 4.170 0.000 0.000 0.291 265 I C 0.073 176.239 176.117 0.082 0.000 0.992 265 I CA -0.809 60.532 61.300 0.068 0.000 1.154 265 I CB 1.707 39.734 38.000 0.045 0.000 1.315 265 I HN 0.933 nan 8.210 nan 0.000 0.448 266 A N 9.091 131.981 122.820 0.116 0.000 2.287 266 A HA 0.727 5.047 4.320 0.000 0.000 0.317 266 A C -2.572 175.016 177.584 0.006 0.000 1.220 266 A CA -1.573 50.493 52.037 0.048 0.000 0.835 266 A CB 0.563 19.582 19.000 0.032 0.000 1.180 266 A HN 0.393 nan 8.150 nan 0.000 0.500 267 P HA 0.349 nan 4.420 nan 0.000 0.278 267 P C -0.890 176.337 177.300 -0.121 0.000 1.238 267 P CA -0.281 62.799 63.100 -0.033 0.000 0.794 267 P CB 1.081 32.768 31.700 -0.022 0.000 0.955 268 L N 3.595 124.744 121.223 -0.125 0.000 2.312 268 L HA 0.523 4.863 4.340 0.000 0.000 0.281 268 L C 1.018 177.896 176.870 0.014 0.000 1.070 268 L CA 0.264 54.990 54.840 -0.190 0.000 0.805 268 L CB 0.291 42.154 42.059 -0.326 0.000 1.174 268 L HN 0.515 nan 8.230 nan 0.000 0.434 269 R N 1.512 122.018 120.500 0.010 0.000 2.663 269 R HA 0.672 5.012 4.340 0.000 0.000 0.267 269 R C -1.610 174.763 176.300 0.122 0.000 1.038 269 R CA -0.474 55.674 56.100 0.080 0.000 0.886 269 R CB 1.839 32.057 30.300 -0.135 0.000 1.249 269 R HN 0.571 nan 8.270 nan 0.000 0.463 270 S N 2.362 118.172 115.700 0.184 0.000 2.500 270 S HA 0.731 5.201 4.470 0.000 0.000 0.301 270 S C -1.679 173.043 174.600 0.203 0.000 1.092 270 S CA -0.475 57.835 58.200 0.184 0.000 1.030 270 S CB 1.144 64.490 63.200 0.243 0.000 1.031 270 S HN 0.446 nan 8.310 nan 0.000 0.483 271 F N 2.717 122.661 119.950 -0.011 0.000 2.622 271 F HA 0.635 5.162 4.527 0.000 0.000 0.318 271 F C -1.877 173.940 175.800 0.028 0.000 1.135 271 F CA -0.423 57.600 58.000 0.038 0.000 1.015 271 F CB 0.944 39.968 39.000 0.040 0.000 1.275 271 F HN 0.375 nan 8.300 nan 0.000 0.457 272 V N 5.567 125.216 119.914 -0.442 0.000 2.888 272 V HA 0.718 4.838 4.120 0.000 0.000 0.309 272 V C -1.051 174.827 176.094 -0.359 0.000 1.114 272 V CA -0.800 61.286 62.300 -0.357 0.000 0.940 272 V CB 1.931 33.407 31.823 -0.578 0.000 1.021 272 V HN 0.802 nan 8.190 nan 0.000 0.426 273 V N 0.628 120.432 119.914 -0.182 0.000 2.680 273 V HA 0.824 4.944 4.120 0.000 0.000 0.309 273 V C -0.753 175.398 176.094 0.094 0.000 1.052 273 V CA -0.538 61.726 62.300 -0.060 0.000 0.908 273 V CB 2.010 33.813 31.823 -0.033 0.000 1.001 273 V HN 0.942 nan 8.190 nan 0.000 0.431 274 E N 5.028 125.330 120.200 0.170 0.000 2.246 274 E HA 0.512 4.862 4.350 0.000 0.000 0.266 274 E C -2.771 173.901 176.600 0.120 0.000 0.880 274 E CA -1.758 54.750 56.400 0.179 0.000 0.762 274 E CB 3.196 33.073 29.700 0.294 0.000 1.180 274 E HN 0.687 nan 8.360 nan 0.000 0.416 275 P HA 0.195 nan 4.420 nan 0.000 0.297 275 P C -0.125 177.241 177.300 0.110 0.000 1.303 275 P CA -0.345 62.818 63.100 0.105 0.000 0.753 275 P CB 0.961 32.723 31.700 0.104 0.000 1.281 276 M N -1.233 118.453 119.600 0.144 0.000 2.589 276 M HA 0.162 4.642 4.480 0.000 0.000 0.344 276 M C 0.353 176.807 176.300 0.257 0.000 1.168 276 M CA 0.131 55.547 55.300 0.193 0.000 0.956 276 M CB 0.119 32.844 32.600 0.208 0.000 1.370 276 M HN 0.325 nan 8.290 nan 0.000 0.518 277 Q N -0.808 119.091 119.800 0.165 0.000 2.482 277 Q HA 0.483 4.823 4.340 0.000 0.000 0.286 277 Q C -1.467 174.547 176.000 0.024 0.000 1.007 277 Q CA -1.008 54.813 55.803 0.029 0.000 0.801 277 Q CB 2.031 30.787 28.738 0.030 0.000 1.455 277 Q HN 0.243 nan 8.270 nan 0.000 0.398 278 H N -0.128 118.810 119.070 -0.220 0.000 3.224 278 H HA 0.475 5.031 4.556 0.000 0.000 0.331 278 H C 0.318 175.524 175.328 -0.204 0.000 1.002 278 H CA 1.053 57.010 56.048 -0.153 0.000 1.473 278 H CB 1.185 30.885 29.762 -0.102 0.000 1.830 278 H HN 1.098 nan 8.280 nan 0.000 0.485 279 G N 4.420 112.891 108.800 -0.549 0.000 2.596 279 G HA2 -0.357 3.603 3.960 0.000 0.000 0.304 279 G HA3 -0.357 3.603 3.960 0.000 0.000 0.304 279 G C 0.773 175.475 174.900 -0.330 0.000 1.189 279 G CA 0.414 45.254 45.100 -0.434 0.000 0.986 279 G HN 0.593 nan 8.290 nan 0.000 0.548 280 R N 0.049 120.407 120.500 -0.237 0.000 2.334 280 R HA 0.297 4.637 4.340 0.000 0.000 0.220 280 R C 0.574 176.781 176.300 -0.156 0.000 0.917 280 R CA -0.002 56.065 56.100 -0.056 0.000 1.073 280 R CB -0.375 29.934 30.300 0.015 0.000 1.056 280 R HN 0.421 nan 8.270 nan 0.000 0.506 281 L N 0.548 121.534 121.223 -0.396 0.000 2.295 281 L HA 0.485 4.825 4.340 0.000 0.000 0.285 281 L C -1.183 175.314 176.870 -0.622 0.000 1.035 281 L CA -0.436 54.228 54.840 -0.295 0.000 0.806 281 L CB 0.735 42.721 42.059 -0.121 0.000 1.214 281 L HN -0.171 nan 8.230 nan 0.000 0.426 282 F N 5.359 125.294 119.950 -0.024 0.000 2.518 282 F HA 0.532 5.059 4.527 0.000 0.000 0.323 282 F C -0.420 175.371 175.800 -0.015 0.000 1.129 282 F CA -0.655 57.292 58.000 -0.089 0.000 0.920 282 F CB 1.485 40.243 39.000 -0.404 0.000 1.160 282 F HN 0.237 nan 8.300 nan 0.000 0.440 283 L N 3.380 124.748 121.223 0.242 0.000 2.357 283 L HA 0.874 5.214 4.340 0.000 0.000 0.273 283 L C -0.006 177.019 176.870 0.258 0.000 1.080 283 L CA -0.748 54.203 54.840 0.186 0.000 0.803 283 L CB 1.386 43.526 42.059 0.134 0.000 1.174 283 L HN 0.774 nan 8.230 nan 0.000 0.443 284 A N 1.423 124.326 122.820 0.140 0.000 2.539 284 A HA 0.826 5.146 4.320 0.000 0.000 0.296 284 A C 0.048 177.628 177.584 -0.006 0.000 1.073 284 A CA 0.101 52.222 52.037 0.140 0.000 0.700 284 A CB 1.461 20.560 19.000 0.165 0.000 1.296 284 A HN 1.001 nan 8.150 nan 0.000 0.405 285 G N 1.160 109.928 108.800 -0.052 0.000 2.552 285 G HA2 -0.232 3.728 3.960 0.000 0.000 0.265 285 G HA3 -0.232 3.728 3.960 0.000 0.000 0.265 285 G C 0.312 175.007 174.900 -0.341 0.000 1.234 285 G CA 0.809 45.844 45.100 -0.108 0.000 0.944 285 G HN 0.873 nan 8.290 nan 0.000 0.568 286 D N 0.813 121.141 120.400 -0.121 0.000 2.354 286 D HA 0.167 4.808 4.640 0.000 0.000 0.216 286 D C 2.557 178.833 176.300 -0.040 0.000 0.970 286 D CA 1.837 55.799 54.000 -0.063 0.000 0.905 286 D CB -0.531 40.281 40.800 0.021 0.000 0.903 286 D HN 0.857 nan 8.370 nan 0.000 0.508 287 A N 0.146 122.918 122.820 -0.079 0.000 2.014 287 A HA 0.142 4.462 4.320 0.000 0.000 0.218 287 A C 2.129 179.708 177.584 -0.007 0.000 1.163 287 A CA 1.603 53.610 52.037 -0.050 0.000 0.652 287 A CB -0.073 18.906 19.000 -0.035 0.000 0.808 287 A HN 0.231 nan 8.150 nan 0.000 0.449 288 A N -1.190 121.563 122.820 -0.111 0.000 2.167 288 A HA 0.468 4.788 4.320 0.000 0.000 0.208 288 A C 0.543 178.188 177.584 0.102 0.000 1.198 288 A CA 0.878 52.902 52.037 -0.021 0.000 0.863 288 A CB 0.006 18.982 19.000 -0.039 0.000 0.904 288 A HN 0.822 nan 8.150 nan 0.000 0.484 289 H N -2.688 116.528 119.070 0.244 0.000 3.094 289 H HA 0.692 5.248 4.556 0.000 0.000 0.346 289 H C -1.476 173.955 175.328 0.172 0.000 1.238 289 H CA -1.226 54.963 56.048 0.235 0.000 1.209 289 H CB 0.386 30.139 29.762 -0.014 0.000 1.911 289 H HN -0.068 nan 8.280 nan 0.000 0.540 290 I N 2.458 123.216 120.570 0.314 0.000 2.545 290 I HA 0.500 4.670 4.170 0.000 0.000 0.292 290 I C -0.192 175.961 176.117 0.059 0.000 1.040 290 I CA -1.005 60.350 61.300 0.092 0.000 1.068 290 I CB 1.913 39.825 38.000 -0.147 0.000 1.251 290 I HN 0.718 nan 8.210 nan 0.000 0.424 291 V N 3.935 123.851 119.914 0.003 0.000 2.823 291 V HA 0.707 4.827 4.120 0.000 0.000 0.312 291 V C -2.649 173.381 176.094 -0.106 0.000 1.072 291 V CA -2.221 60.065 62.300 -0.023 0.000 0.937 291 V CB 1.787 33.595 31.823 -0.024 0.000 1.013 291 V HN 0.527 nan 8.190 nan 0.000 0.430 292 P HA 0.266 nan 4.420 nan 0.000 0.269 292 P C -2.421 174.654 177.300 -0.375 0.000 1.215 292 P CA -1.417 61.481 63.100 -0.336 0.000 0.780 292 P CB 0.424 31.847 31.700 -0.462 0.000 0.898 293 P HA -0.125 nan 4.420 nan 0.000 0.222 293 P C 1.385 178.508 177.300 -0.296 0.000 1.147 293 P CA 1.653 64.415 63.100 -0.564 0.000 0.790 293 P CB -0.537 30.534 31.700 -1.049 0.000 0.780 294 T N -1.172 113.217 114.554 -0.275 0.000 2.721 294 T HA -0.177 4.173 4.350 0.000 0.000 0.268 294 T C 1.907 176.699 174.700 0.153 0.000 1.038 294 T CA 1.898 64.107 62.100 0.181 0.000 1.145 294 T CB -1.183 67.706 68.868 0.036 0.000 0.858 294 T HN 0.257 nan 8.240 nan 0.000 0.459 295 G N -0.033 108.763 108.800 -0.007 0.000 3.042 295 G HA2 0.390 4.350 3.960 0.000 0.000 0.212 295 G HA3 0.390 4.350 3.960 0.000 0.000 0.212 295 G C 0.788 175.720 174.900 0.053 0.000 1.166 295 G CA 0.283 45.389 45.100 0.011 0.000 0.767 295 G HN 0.808 nan 8.290 nan 0.000 0.546 296 A N -0.103 122.757 122.820 0.068 0.000 2.791 296 A HA -0.151 4.169 4.320 0.000 0.000 0.292 296 A C 1.588 179.169 177.584 -0.006 0.000 1.487 296 A CA 1.485 53.547 52.037 0.041 0.000 0.760 296 A CB -1.529 17.493 19.000 0.036 0.000 1.031 296 A HN 0.328 nan 8.150 nan 0.000 0.503 297 K N -1.334 119.072 120.400 0.009 0.000 2.391 297 K HA 0.144 4.464 4.320 0.000 0.000 0.197 297 K C 2.127 178.735 176.600 0.013 0.000 1.087 297 K CA 0.889 57.184 56.287 0.014 0.000 1.012 297 K CB -0.243 32.282 32.500 0.041 0.000 0.925 297 K HN 0.621 nan 8.250 nan 0.000 0.547 298 G N 2.421 111.229 108.800 0.013 0.000 2.587 298 G HA2 -0.270 3.690 3.960 0.000 0.000 0.217 298 G HA3 -0.270 3.690 3.960 0.000 0.000 0.217 298 G C 1.443 176.382 174.900 0.065 0.000 1.240 298 G CA 0.874 45.997 45.100 0.038 0.000 0.794 298 G HN 0.233 nan 8.290 nan 0.000 0.580 299 L N 1.121 122.376 121.223 0.054 0.000 2.131 299 L HA 0.031 4.372 4.340 0.000 0.000 0.210 299 L C 2.206 179.118 176.870 0.069 0.000 1.092 299 L CA 1.730 56.609 54.840 0.064 0.000 0.759 299 L CB -0.601 41.495 42.059 0.061 0.000 0.903 299 L HN 0.127 nan 8.230 nan 0.000 0.435 300 N N -0.464 118.270 118.700 0.057 0.000 2.244 300 N HA -0.124 4.616 4.740 0.000 0.000 0.183 300 N C 1.878 177.407 175.510 0.031 0.000 1.016 300 N CA 1.416 54.502 53.050 0.059 0.000 0.866 300 N CB -0.174 38.343 38.487 0.050 0.000 0.980 300 N HN 0.412 nan 8.380 nan 0.000 0.430 301 L N 0.631 121.862 121.223 0.013 0.000 2.179 301 L HA 0.005 4.346 4.340 0.000 0.000 0.208 301 L C 2.377 179.278 176.870 0.053 0.000 1.096 301 L CA 0.466 55.283 54.840 -0.038 0.000 0.779 301 L CB -0.318 41.664 42.059 -0.129 0.000 0.922 301 L HN 0.081 nan 8.230 nan 0.000 0.443 302 A N 0.191 123.087 122.820 0.126 0.000 1.902 302 A HA -0.193 4.127 4.320 0.000 0.000 0.217 302 A C 2.528 180.162 177.584 0.082 0.000 1.181 302 A CA 1.697 53.812 52.037 0.130 0.000 0.623 302 A CB -0.619 18.442 19.000 0.102 0.000 0.818 302 A HN 0.397 nan 8.150 nan 0.000 0.443 303 A N 0.431 123.292 122.820 0.068 0.000 1.908 303 A HA -0.130 4.190 4.320 0.000 0.000 0.218 303 A C 2.503 180.098 177.584 0.017 0.000 1.181 303 A CA 2.489 54.575 52.037 0.081 0.000 0.627 303 A CB -1.021 18.061 19.000 0.138 0.000 0.818 303 A HN 0.938 nan 8.150 nan 0.000 0.445 304 S N 0.172 115.769 115.700 -0.173 0.000 2.402 304 S HA -0.154 4.316 4.470 0.000 0.000 0.229 304 S C 1.381 175.871 174.600 -0.183 0.000 1.021 304 S CA 1.267 59.173 58.200 -0.489 0.000 0.974 304 S CB -0.481 62.202 63.200 -0.863 0.000 0.800 304 S HN 0.521 nan 8.310 nan 0.000 0.484 305 D N 1.746 122.125 120.400 -0.036 0.000 2.097 305 D HA -0.029 4.612 4.640 0.000 0.000 0.195 305 D C 2.140 178.558 176.300 0.197 0.000 0.989 305 D CA 0.917 54.979 54.000 0.103 0.000 0.827 305 D CB -0.644 40.278 40.800 0.203 0.000 0.966 305 D HN 0.296 nan 8.370 nan 0.000 0.456 306 V N 0.589 120.585 119.914 0.137 0.000 2.295 306 V HA -0.226 3.894 4.120 0.000 0.000 0.246 306 V C 2.603 178.802 176.094 0.175 0.000 1.049 306 V CA 1.900 64.282 62.300 0.136 0.000 1.024 306 V CB -0.526 31.354 31.823 0.095 0.000 0.648 306 V HN 0.203 nan 8.190 nan 0.000 0.447 307 S N -0.571 115.232 115.700 0.171 0.000 2.370 307 S HA -0.232 4.238 4.470 0.000 0.000 0.226 307 S C 2.070 176.808 174.600 0.230 0.000 1.033 307 S CA 2.444 60.800 58.200 0.260 0.000 1.011 307 S CB -0.388 63.005 63.200 0.322 0.000 0.852 307 S HN 0.723 nan 8.310 nan 0.000 0.457 308 T N 2.475 117.120 114.554 0.151 0.000 2.777 308 T HA -0.028 4.322 4.350 0.000 0.000 0.266 308 T C 1.696 176.494 174.700 0.163 0.000 1.040 308 T CA 1.317 63.501 62.100 0.140 0.000 1.141 308 T CB -0.484 68.442 68.868 0.097 0.000 0.868 308 T HN 0.286 nan 8.240 nan 0.000 0.444 309 L N 0.676 122.021 121.223 0.204 0.000 2.017 309 L HA -0.015 4.326 4.340 0.000 0.000 0.208 309 L C 2.183 179.009 176.870 -0.074 0.000 1.073 309 L CA 1.638 56.438 54.840 -0.067 0.000 0.745 309 L CB -1.079 40.871 42.059 -0.182 0.000 0.894 309 L HN 0.332 nan 8.230 nan 0.000 0.432 310 Y N 0.711 120.976 120.300 -0.059 0.000 2.097 310 Y HA -0.296 4.254 4.550 0.000 0.000 0.282 310 Y C 2.672 178.552 175.900 -0.033 0.000 1.152 310 Y CA 2.174 60.250 58.100 -0.040 0.000 1.136 310 Y CB -0.522 37.941 38.460 0.005 0.000 0.975 310 Y HN 0.148 nan 8.280 nan 0.000 0.498 311 R N 0.037 120.320 120.500 -0.362 0.000 2.096 311 R HA -0.127 4.213 4.340 0.000 0.000 0.235 311 R C 2.394 178.538 176.300 -0.260 0.000 1.127 311 R CA 1.788 57.635 56.100 -0.422 0.000 0.968 311 R CB -0.460 29.724 30.300 -0.192 0.000 0.861 311 R HN 0.411 nan 8.270 nan 0.000 0.440 312 L N 0.211 121.324 121.223 -0.184 0.000 2.056 312 L HA -0.151 4.190 4.340 0.000 0.000 0.207 312 L C 2.243 178.970 176.870 -0.239 0.000 1.078 312 L CA 1.067 55.795 54.840 -0.185 0.000 0.749 312 L CB -0.360 41.587 42.059 -0.186 0.000 0.901 312 L HN 0.204 nan 8.230 nan 0.000 0.433 313 L N -0.621 120.443 121.223 -0.265 0.000 2.093 313 L HA -0.230 4.111 4.340 0.000 0.000 0.208 313 L C 2.532 179.392 176.870 -0.018 0.000 1.085 313 L CA 1.006 55.733 54.840 -0.188 0.000 0.755 313 L CB -0.326 41.669 42.059 -0.106 0.000 0.904 313 L HN 0.279 nan 8.230 nan 0.000 0.435 314 L N -0.350 120.802 121.223 -0.119 0.000 2.017 314 L HA -0.239 4.102 4.340 0.000 0.000 0.208 314 L C 2.817 179.659 176.870 -0.047 0.000 1.073 314 L CA 1.368 56.152 54.840 -0.093 0.000 0.745 314 L CB -0.289 41.594 42.059 -0.293 0.000 0.894 314 L HN 0.237 nan 8.230 nan 0.000 0.432 315 K N -0.326 120.014 120.400 -0.100 0.000 2.063 315 K HA -0.182 4.138 4.320 0.000 0.000 0.208 315 K C 2.023 178.585 176.600 -0.063 0.000 1.048 315 K CA 1.511 57.753 56.287 -0.075 0.000 0.928 315 K CB -0.340 32.108 32.500 -0.087 0.000 0.713 315 K HN 0.366 nan 8.250 nan 0.000 0.442 316 A N 0.135 122.892 122.820 -0.106 0.000 1.898 316 A HA -0.148 4.172 4.320 0.000 0.000 0.216 316 A C 2.003 179.488 177.584 -0.165 0.000 1.181 316 A CA 1.230 53.169 52.037 -0.162 0.000 0.620 316 A CB -0.543 18.286 19.000 -0.285 0.000 0.819 316 A HN 0.241 nan 8.150 nan 0.000 0.442 317 Y N -1.092 119.204 120.300 -0.006 0.000 2.231 317 Y HA 0.048 4.598 4.550 0.000 0.000 0.294 317 Y C 2.629 178.532 175.900 0.004 0.000 1.120 317 Y CA 1.601 59.713 58.100 0.020 0.000 1.141 317 Y CB -0.229 38.246 38.460 0.025 0.000 1.022 317 Y HN 0.203 nan 8.280 nan 0.000 0.523 318 R N 0.320 120.909 120.500 0.148 0.000 2.093 318 R HA -0.069 4.272 4.340 0.000 0.000 0.224 318 R C 1.157 177.481 176.300 0.039 0.000 1.101 318 R CA 1.534 57.680 56.100 0.076 0.000 0.979 318 R CB 0.045 30.369 30.300 0.040 0.000 0.877 318 R HN 0.361 nan 8.270 nan 0.000 0.441 319 E N -1.428 118.783 120.200 0.017 0.000 2.498 319 E HA 0.149 4.499 4.350 0.000 0.000 0.203 319 E C 0.281 176.878 176.600 -0.005 0.000 1.013 319 E CA 0.325 56.726 56.400 0.001 0.000 0.927 319 E CB 1.238 30.931 29.700 -0.011 0.000 1.012 319 E HN 0.510 nan 8.360 nan 0.000 0.482 320 G N 2.728 111.522 108.800 -0.010 0.000 2.225 320 G HA2 -0.309 3.651 3.960 0.000 0.000 0.267 320 G HA3 -0.309 3.651 3.960 0.000 0.000 0.267 320 G C 0.361 175.245 174.900 -0.026 0.000 1.024 320 G CA 0.059 45.147 45.100 -0.020 0.000 0.784 320 G HN 0.097 nan 8.290 nan 0.000 0.507 321 R N 0.255 120.733 120.500 -0.037 0.000 3.585 321 R HA 0.312 4.652 4.340 0.000 0.000 0.324 321 R C 1.839 178.112 176.300 -0.045 0.000 1.372 321 R CA 0.219 56.298 56.100 -0.033 0.000 1.291 321 R CB 0.227 30.507 30.300 -0.032 0.000 1.470 321 R HN 0.333 nan 8.270 nan 0.000 0.633 322 G N 1.718 110.494 108.800 -0.040 0.000 2.498 322 G HA2 -0.267 3.693 3.960 0.000 0.000 0.219 322 G HA3 -0.267 3.693 3.960 0.000 0.000 0.219 322 G C 1.347 176.248 174.900 0.002 0.000 1.119 322 G CA 0.324 45.407 45.100 -0.027 0.000 0.766 322 G HN 0.434 nan 8.290 nan 0.000 0.552 323 E N 0.916 121.119 120.200 0.005 0.000 2.268 323 E HA -0.078 4.272 4.350 0.000 0.000 0.195 323 E C 2.255 178.867 176.600 0.019 0.000 0.995 323 E CA 0.389 56.801 56.400 0.020 0.000 0.836 323 E CB -0.557 29.152 29.700 0.015 0.000 0.763 323 E HN 0.475 nan 8.360 nan 0.000 0.491 324 L N 0.535 121.756 121.223 -0.004 0.000 2.265 324 L HA -0.093 4.248 4.340 0.000 0.000 0.215 324 L C 2.627 179.501 176.870 0.006 0.000 1.117 324 L CA 0.586 55.423 54.840 -0.005 0.000 0.782 324 L CB -0.453 41.588 42.059 -0.029 0.000 0.914 324 L HN 0.086 nan 8.230 nan 0.000 0.441 325 L N -0.341 120.875 121.223 -0.012 0.000 2.353 325 L HA -0.195 4.146 4.340 0.000 0.000 0.220 325 L C 2.185 179.164 176.870 0.182 0.000 1.133 325 L CA 0.976 55.818 54.840 0.003 0.000 0.798 325 L CB -0.410 41.603 42.059 -0.076 0.000 0.922 325 L HN 0.294 nan 8.230 nan 0.000 0.445 326 E N -0.211 120.076 120.200 0.144 0.000 2.409 326 E HA -0.144 4.206 4.350 0.000 0.000 0.198 326 E C 1.906 178.595 176.600 0.148 0.000 1.024 326 E CA 0.421 56.914 56.400 0.154 0.000 0.861 326 E CB 0.090 29.848 29.700 0.097 0.000 0.788 326 E HN 0.433 nan 8.360 nan 0.000 0.521 327 R N -0.665 119.912 120.500 0.128 0.000 2.300 327 R HA -0.007 4.333 4.340 0.000 0.000 0.199 327 R C 1.561 177.936 176.300 0.125 0.000 0.920 327 R CA 0.012 56.171 56.100 0.099 0.000 1.046 327 R CB -0.016 30.319 30.300 0.058 0.000 0.984 327 R HN 0.207 nan 8.270 nan 0.000 0.493 328 Y N 1.532 121.872 120.300 0.066 0.000 2.040 328 Y HA -0.346 4.205 4.550 0.000 0.000 0.275 328 Y C 2.179 178.128 175.900 0.081 0.000 1.171 328 Y CA 2.073 60.213 58.100 0.067 0.000 1.123 328 Y CB -0.359 38.174 38.460 0.122 0.000 0.963 328 Y HN -0.082 nan 8.280 nan 0.000 0.493 329 S N 0.403 116.115 115.700 0.020 0.000 2.359 329 S HA -0.234 4.236 4.470 0.000 0.000 0.224 329 S C 2.281 176.832 174.600 -0.081 0.000 1.035 329 S CA 1.202 59.355 58.200 -0.078 0.000 1.018 329 S CB -0.996 62.251 63.200 0.078 0.000 0.876 329 S HN 0.670 nan 8.310 nan 0.000 0.448 330 A N 1.345 124.155 122.820 -0.016 0.000 1.908 330 A HA -0.079 4.241 4.320 0.000 0.000 0.218 330 A C 2.094 179.653 177.584 -0.042 0.000 1.181 330 A CA 1.343 53.374 52.037 -0.010 0.000 0.627 330 A CB -0.725 18.282 19.000 0.013 0.000 0.818 330 A HN 0.487 nan 8.150 nan 0.000 0.445 331 I N -0.795 119.733 120.570 -0.070 0.000 2.163 331 I HA -0.300 3.871 4.170 0.000 0.000 0.240 331 I C 2.562 178.597 176.117 -0.136 0.000 1.081 331 I CA 1.179 62.430 61.300 -0.082 0.000 1.353 331 I CB -0.517 37.445 38.000 -0.064 0.000 1.054 331 I HN 0.378 nan 8.210 nan 0.000 0.407 332 C N 0.702 119.854 119.300 -0.247 0.000 2.432 332 C HA -0.144 4.316 4.460 0.000 0.000 0.277 332 C C 2.741 177.617 174.990 -0.191 0.000 1.249 332 C CA 0.581 59.435 59.018 -0.274 0.000 1.725 332 C CB -1.039 26.430 27.740 -0.452 0.000 2.028 332 C HN 0.451 nan 8.230 nan 0.000 0.477 333 L N 0.228 121.367 121.223 -0.139 0.000 2.127 333 L HA -0.195 4.145 4.340 0.000 0.000 0.211 333 L C 2.873 179.751 176.870 0.014 0.000 1.089 333 L CA 1.416 56.215 54.840 -0.068 0.000 0.757 333 L CB -0.619 41.462 42.059 0.036 0.000 0.899 333 L HN 0.397 nan 8.230 nan 0.000 0.434 334 R N -0.416 120.083 120.500 -0.002 0.000 2.073 334 R HA -0.184 4.156 4.340 0.000 0.000 0.234 334 R C 2.440 178.744 176.300 0.006 0.000 1.134 334 R CA 1.499 57.614 56.100 0.024 0.000 0.952 334 R CB -0.267 30.032 30.300 -0.002 0.000 0.850 334 R HN 0.285 nan 8.270 nan 0.000 0.433 335 R N 0.691 121.155 120.500 -0.060 0.000 2.090 335 R HA -0.026 4.315 4.340 0.000 0.000 0.228 335 R C 2.211 178.436 176.300 -0.125 0.000 1.110 335 R CA 0.950 57.000 56.100 -0.084 0.000 0.973 335 R CB -0.109 30.112 30.300 -0.132 0.000 0.869 335 R HN 0.135 nan 8.270 nan 0.000 0.440 336 I N -0.588 119.852 120.570 -0.218 0.000 2.127 336 I HA -0.319 3.851 4.170 0.000 0.000 0.241 336 I C 1.810 177.732 176.117 -0.326 0.000 1.075 336 I CA 1.651 62.720 61.300 -0.385 0.000 1.334 336 I CB -0.304 37.362 38.000 -0.557 0.000 1.040 336 I HN 0.317 nan 8.210 nan 0.000 0.405 337 W N 1.211 122.424 121.300 -0.145 0.000 2.363 337 W HA -0.176 4.484 4.660 0.000 0.000 0.296 337 W C 2.623 179.104 176.519 -0.064 0.000 1.212 337 W CA 0.919 58.188 57.345 -0.127 0.000 1.260 337 W CB -0.119 29.245 29.460 -0.160 0.000 1.131 337 W HN -0.039 nan 8.180 nan 0.000 0.530 338 K N -0.301 120.193 120.400 0.158 0.000 2.097 338 K HA -0.092 4.228 4.320 0.000 0.000 0.205 338 K C 2.198 178.879 176.600 0.136 0.000 1.050 338 K CA 1.289 57.652 56.287 0.126 0.000 0.938 338 K CB -0.433 32.106 32.500 0.065 0.000 0.718 338 K HN 0.098 nan 8.250 nan 0.000 0.442 339 A N 1.473 124.335 122.820 0.069 0.000 1.929 339 A HA -0.136 4.184 4.320 0.000 0.000 0.216 339 A C 1.883 179.552 177.584 0.142 0.000 1.176 339 A CA 1.141 53.236 52.037 0.098 0.000 0.628 339 A CB -0.161 18.833 19.000 -0.010 0.000 0.816 339 A HN 0.145 nan 8.150 nan 0.000 0.444 340 E N -0.216 120.022 120.200 0.063 0.000 2.077 340 E HA -0.203 4.147 4.350 0.000 0.000 0.193 340 E C 2.208 178.977 176.600 0.282 0.000 0.989 340 E CA 1.002 57.458 56.400 0.093 0.000 0.800 340 E CB -0.344 29.322 29.700 -0.056 0.000 0.746 340 E HN 0.613 nan 8.360 nan 0.000 0.452 341 R N 0.011 120.708 120.500 0.328 0.000 2.091 341 R HA -0.162 4.178 4.340 0.000 0.000 0.238 341 R C 2.330 178.960 176.300 0.550 0.000 1.136 341 R CA 1.179 57.547 56.100 0.447 0.000 0.959 341 R CB -0.386 30.109 30.300 0.324 0.000 0.856 341 R HN 0.115 nan 8.270 nan 0.000 0.437 342 F N 1.270 121.374 119.950 0.257 0.000 2.102 342 F HA -0.141 4.386 4.527 0.000 0.000 0.298 342 F C 2.291 178.240 175.800 0.247 0.000 1.105 342 F CA 1.857 59.992 58.000 0.225 0.000 1.239 342 F CB -0.491 38.578 39.000 0.116 0.000 0.991 342 F HN -0.044 nan 8.300 nan 0.000 0.474 343 S N -0.376 115.366 115.700 0.070 0.000 2.382 343 S HA -0.248 4.223 4.470 0.000 0.000 0.228 343 S C 1.613 176.190 174.600 -0.039 0.000 1.027 343 S CA 1.279 59.427 58.200 -0.087 0.000 0.991 343 S CB -1.036 62.164 63.200 0.001 0.000 0.823 343 S HN 0.737 nan 8.310 nan 0.000 0.469 344 W N 1.146 122.452 121.300 0.012 0.000 2.355 344 W HA -0.129 4.531 4.660 0.000 0.000 0.309 344 W C 1.975 178.532 176.519 0.063 0.000 1.206 344 W CA 1.015 58.412 57.345 0.087 0.000 1.284 344 W CB -0.751 28.820 29.460 0.186 0.000 1.145 344 W HN 0.374 nan 8.180 nan 0.000 0.502 345 W N 1.036 122.065 121.300 -0.452 0.000 2.355 345 W HA -0.252 4.408 4.660 0.000 0.000 0.309 345 W C 2.400 178.573 176.519 -0.577 0.000 1.206 345 W CA 2.878 59.778 57.345 -0.740 0.000 1.284 345 W CB -0.679 28.567 29.460 -0.357 0.000 1.145 345 W HN -0.196 nan 8.180 nan 0.000 0.502 346 M N -0.031 119.267 119.600 -0.503 0.000 2.080 346 M HA -0.210 4.270 4.480 0.000 0.000 0.260 346 M C 1.861 177.862 176.300 -0.498 0.000 1.068 346 M CA 2.338 57.266 55.300 -0.619 0.000 1.109 346 M CB -1.806 30.454 32.600 -0.567 0.000 1.342 346 M HN -0.021 nan 8.290 nan 0.000 0.405 347 T N 0.831 115.168 114.554 -0.361 0.000 2.720 347 T HA -0.116 4.234 4.350 0.000 0.000 0.268 347 T C 1.936 176.617 174.700 -0.031 0.000 1.037 347 T CA 2.079 64.077 62.100 -0.171 0.000 1.144 347 T CB -0.381 68.258 68.868 -0.382 0.000 0.864 347 T HN 0.606 nan 8.240 nan 0.000 0.444 348 S N 1.644 117.169 115.700 -0.293 0.000 2.423 348 S HA -0.070 4.400 4.470 0.000 0.000 0.231 348 S C 2.233 176.673 174.600 -0.267 0.000 1.014 348 S CA 1.067 59.148 58.200 -0.198 0.000 0.965 348 S CB -0.687 62.146 63.200 -0.612 0.000 0.785 348 S HN 0.496 nan 8.310 nan 0.000 0.495 349 V N -1.169 118.394 119.914 -0.585 0.000 3.052 349 V HA 0.353 4.473 4.120 0.000 0.000 0.254 349 V C 1.955 177.853 176.094 -0.328 0.000 1.100 349 V CA 0.665 62.630 62.300 -0.557 0.000 1.112 349 V CB -0.771 30.472 31.823 -0.967 0.000 0.738 349 V HN 0.473 nan 8.190 nan 0.000 0.469 350 L N -0.737 120.326 121.223 -0.267 0.000 2.463 350 L HA 0.364 4.704 4.340 0.000 0.000 0.219 350 L C 0.933 177.673 176.870 -0.216 0.000 1.088 350 L CA 0.198 54.922 54.840 -0.193 0.000 0.849 350 L CB -0.197 41.736 42.059 -0.210 0.000 1.012 350 L HN 0.393 nan 8.230 nan 0.000 0.468 351 H N -0.483 118.480 119.070 -0.180 0.000 2.508 351 H HA 0.436 4.993 4.556 0.000 0.000 0.344 351 H C -0.241 174.984 175.328 -0.171 0.000 1.192 351 H CA -0.712 55.133 56.048 -0.339 0.000 1.290 351 H CB 0.799 30.037 29.762 -0.873 0.000 1.571 351 H HN -0.238 nan 8.280 nan 0.000 0.555 352 R N 1.600 122.031 120.500 -0.116 0.000 2.255 352 R HA 0.255 4.595 4.340 0.000 0.000 0.326 352 R C -1.121 175.197 176.300 0.029 0.000 0.986 352 R CA -0.633 55.490 56.100 0.039 0.000 0.847 352 R CB -0.220 30.101 30.300 0.034 0.000 1.111 352 R HN 0.413 nan 8.270 nan 0.000 0.452 353 F N 4.158 124.224 119.950 0.193 0.000 2.385 353 F HA 0.293 4.820 4.527 0.000 0.000 0.336 353 F C -0.573 175.335 175.800 0.180 0.000 1.100 353 F CA -1.773 56.386 58.000 0.266 0.000 1.116 353 F CB 0.608 39.739 39.000 0.220 0.000 1.166 353 F HN 0.375 nan 8.300 nan 0.000 0.511 354 P HA -0.177 nan 4.420 nan 0.000 0.213 354 P C -0.363 177.039 177.300 0.169 0.000 1.170 354 P CA 1.516 64.738 63.100 0.202 0.000 0.902 354 P CB -0.137 31.665 31.700 0.171 0.000 0.789 355 D N -0.138 120.365 120.400 0.172 0.000 2.622 355 D HA 0.233 4.874 4.640 0.000 0.000 0.262 355 D C -0.667 175.709 176.300 0.128 0.000 1.189 355 D CA -0.476 53.600 54.000 0.127 0.000 0.985 355 D CB -0.383 40.478 40.800 0.101 0.000 0.994 355 D HN -0.121 nan 8.370 nan 0.000 0.513 356 T N 1.317 115.952 114.554 0.134 0.000 2.749 356 T HA 0.324 4.674 4.350 0.000 0.000 0.287 356 T C -0.184 174.574 174.700 0.096 0.000 0.970 356 T CA -0.867 61.304 62.100 0.119 0.000 0.980 356 T CB 0.848 69.803 68.868 0.144 0.000 0.924 356 T HN 0.367 nan 8.240 nan 0.000 0.456 357 D N 2.200 122.657 120.400 0.095 0.000 2.377 357 D HA 0.393 5.034 4.640 0.000 0.000 0.245 357 D C 1.412 177.774 176.300 0.104 0.000 1.196 357 D CA -0.694 53.366 54.000 0.099 0.000 0.962 357 D CB 0.516 41.380 40.800 0.106 0.000 1.127 357 D HN 0.377 nan 8.370 nan 0.000 0.471 358 A N 0.524 123.406 122.820 0.104 0.000 1.917 358 A HA -0.184 4.136 4.320 0.000 0.000 0.219 358 A C 1.909 179.561 177.584 0.113 0.000 1.182 358 A CA 1.450 53.544 52.037 0.095 0.000 0.633 358 A CB -1.167 17.887 19.000 0.090 0.000 0.819 358 A HN 0.608 nan 8.150 nan 0.000 0.448 359 F N 1.406 121.369 119.950 0.023 0.000 2.069 359 F HA -0.193 4.334 4.527 0.000 0.000 0.298 359 F C 2.625 178.436 175.800 0.019 0.000 1.113 359 F CA 1.994 60.006 58.000 0.021 0.000 1.214 359 F CB -0.547 38.464 39.000 0.018 0.000 0.978 359 F HN 0.206 nan 8.300 nan 0.000 0.474 360 S N -0.122 115.590 115.700 0.020 0.000 2.370 360 S HA -0.278 4.192 4.470 0.000 0.000 0.226 360 S C 1.902 176.432 174.600 -0.117 0.000 1.033 360 S CA 1.564 59.718 58.200 -0.076 0.000 1.011 360 S CB -0.472 62.743 63.200 0.025 0.000 0.852 360 S HN 0.531 nan 8.310 nan 0.000 0.457 361 Q N 0.228 119.997 119.800 -0.053 0.000 2.084 361 Q HA -0.021 4.319 4.340 0.000 0.000 0.202 361 Q C 2.464 178.416 176.000 -0.080 0.000 0.978 361 Q CA 0.921 56.702 55.803 -0.037 0.000 0.844 361 Q CB -0.036 28.705 28.738 0.004 0.000 0.898 361 Q HN 0.227 nan 8.270 nan 0.000 0.426 362 R N 0.236 120.663 120.500 -0.123 0.000 2.092 362 R HA -0.064 4.276 4.340 0.000 0.000 0.231 362 R C 2.090 178.270 176.300 -0.199 0.000 1.119 362 R CA 0.820 56.837 56.100 -0.137 0.000 0.970 362 R CB -0.294 29.925 30.300 -0.135 0.000 0.864 362 R HN 0.309 nan 8.270 nan 0.000 0.440 363 I N 1.046 121.414 120.570 -0.338 0.000 2.315 363 I HA -0.242 3.928 4.170 0.000 0.000 0.248 363 I C 2.505 178.529 176.117 -0.155 0.000 1.117 363 I CA 1.129 62.252 61.300 -0.295 0.000 1.404 363 I CB -0.954 36.806 38.000 -0.398 0.000 1.071 363 I HN 0.281 nan 8.210 nan 0.000 0.419 364 Q N 0.667 120.376 119.800 -0.151 0.000 2.050 364 Q HA -0.276 4.065 4.340 0.000 0.000 0.202 364 Q C 2.273 178.188 176.000 -0.141 0.000 0.980 364 Q CA 1.928 57.646 55.803 -0.142 0.000 0.840 364 Q CB -0.037 28.634 28.738 -0.112 0.000 0.898 364 Q HN 0.534 nan 8.270 nan 0.000 0.424 365 Q N -0.586 119.154 119.800 -0.100 0.000 2.050 365 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 365 Q C 1.803 177.758 176.000 -0.075 0.000 0.980 365 Q CA 2.133 57.890 55.803 -0.077 0.000 0.840 365 Q CB -0.028 28.718 28.738 0.013 0.000 0.898 365 Q HN 0.375 nan 8.270 nan 0.000 0.424 366 T N 1.249 115.785 114.554 -0.031 0.000 2.833 366 T HA -0.130 4.220 4.350 0.000 0.000 0.269 366 T C 1.467 176.222 174.700 0.091 0.000 1.054 366 T CA 1.187 63.304 62.100 0.027 0.000 1.135 366 T CB -0.141 68.730 68.868 0.004 0.000 0.869 366 T HN 0.326 nan 8.240 nan 0.000 0.466 367 E N 0.992 121.241 120.200 0.081 0.000 2.058 367 E HA -0.066 4.284 4.350 0.000 0.000 0.194 367 E C 2.310 179.073 176.600 0.270 0.000 0.997 367 E CA 0.895 57.456 56.400 0.268 0.000 0.801 367 E CB -0.360 29.426 29.700 0.144 0.000 0.746 367 E HN 0.471 nan 8.360 nan 0.000 0.450 368 L N 0.760 121.931 121.223 -0.088 0.000 1.994 368 L HA -0.197 4.143 4.340 0.000 0.000 0.208 368 L C 2.461 179.217 176.870 -0.189 0.000 1.071 368 L CA 1.308 55.944 54.840 -0.341 0.000 0.745 368 L CB -0.435 40.976 42.059 -1.081 0.000 0.892 368 L HN 0.099 nan 8.230 nan 0.000 0.431 369 E N -0.890 119.248 120.200 -0.104 0.000 2.130 369 E HA -0.291 4.059 4.350 0.000 0.000 0.196 369 E C 1.964 178.661 176.600 0.161 0.000 0.998 369 E CA 1.775 58.270 56.400 0.159 0.000 0.806 369 E CB -0.194 29.628 29.700 0.203 0.000 0.738 369 E HN 0.444 nan 8.360 nan 0.000 0.459 370 Y N -0.016 120.328 120.300 0.073 0.000 2.130 370 Y HA -0.242 4.309 4.550 0.000 0.000 0.287 370 Y C 1.828 177.724 175.900 -0.007 0.000 1.124 370 Y CA 1.522 59.625 58.100 0.006 0.000 1.118 370 Y CB -0.570 37.846 38.460 -0.074 0.000 0.994 370 Y HN 0.000 nan 8.280 nan 0.000 0.497 371 Y N -0.616 119.622 120.300 -0.104 0.000 2.274 371 Y HA -0.180 4.370 4.550 0.000 0.000 0.290 371 Y C 1.977 177.800 175.900 -0.130 0.000 1.145 371 Y CA 1.016 59.008 58.100 -0.180 0.000 1.203 371 Y CB -0.296 38.248 38.460 0.140 0.000 0.984 371 Y HN 0.175 nan 8.280 nan 0.000 0.533 372 L N -1.541 119.743 121.223 0.102 0.000 2.558 372 L HA 0.142 4.483 4.340 0.000 0.000 0.225 372 L C 2.109 179.006 176.870 0.045 0.000 1.128 372 L CA 1.088 55.991 54.840 0.104 0.000 0.868 372 L CB -0.639 41.538 42.059 0.196 0.000 1.006 372 L HN 0.170 nan 8.230 nan 0.000 0.454 373 G N -2.487 106.291 108.800 -0.036 0.000 3.192 373 G HA2 0.082 4.042 3.960 0.000 0.000 0.239 373 G HA3 0.082 4.042 3.960 0.000 0.000 0.239 373 G C 0.424 175.255 174.900 -0.116 0.000 1.084 373 G CA 0.356 45.434 45.100 -0.036 0.000 0.784 373 G HN 0.247 nan 8.290 nan 0.000 0.540 374 S N -0.162 115.382 115.700 -0.260 0.000 2.472 374 S HA 0.366 4.837 4.470 0.000 0.000 0.303 374 S C 0.917 175.406 174.600 -0.185 0.000 1.099 374 S CA -0.452 57.579 58.200 -0.282 0.000 1.077 374 S CB 1.694 64.522 63.200 -0.621 0.000 1.031 374 S HN 0.086 nan 8.310 nan 0.000 0.487 375 E N 3.133 123.272 120.200 -0.103 0.000 2.110 375 E HA -0.104 4.246 4.350 0.000 0.000 0.193 375 E C 2.054 178.618 176.600 -0.059 0.000 0.988 375 E CA 1.378 57.742 56.400 -0.059 0.000 0.804 375 E CB -0.322 29.359 29.700 -0.032 0.000 0.745 375 E HN 0.778 nan 8.360 nan 0.000 0.458 376 A N 0.809 123.584 122.820 -0.075 0.000 1.929 376 A HA -0.000 4.320 4.320 0.000 0.000 0.216 376 A C 2.427 179.973 177.584 -0.063 0.000 1.176 376 A CA 1.564 53.572 52.037 -0.047 0.000 0.628 376 A CB -0.761 18.229 19.000 -0.018 0.000 0.816 376 A HN 0.319 nan 8.150 nan 0.000 0.444 377 G N -0.010 108.674 108.800 -0.193 0.000 2.404 377 G HA2 -0.145 3.815 3.960 0.000 0.000 0.215 377 G HA3 -0.145 3.815 3.960 0.000 0.000 0.215 377 G C 1.540 176.471 174.900 0.052 0.000 1.174 377 G CA 0.984 45.975 45.100 -0.181 0.000 0.780 377 G HN 0.409 nan 8.290 nan 0.000 0.537 378 L N 0.761 121.976 121.223 -0.014 0.000 2.079 378 L HA -0.090 4.250 4.340 0.000 0.000 0.210 378 L C 3.375 180.267 176.870 0.037 0.000 1.081 378 L CA 1.014 55.875 54.840 0.036 0.000 0.752 378 L CB -0.318 41.747 42.059 0.010 0.000 0.896 378 L HN 0.315 nan 8.230 nan 0.000 0.433 379 A N -0.036 122.792 122.820 0.014 0.000 1.969 379 A HA -0.195 4.125 4.320 0.000 0.000 0.218 379 A C 2.436 180.023 177.584 0.004 0.000 1.169 379 A CA 2.034 54.076 52.037 0.009 0.000 0.635 379 A CB -0.848 18.152 19.000 0.000 0.000 0.810 379 A HN 0.534 nan 8.150 nan 0.000 0.445 380 T N -1.486 113.081 114.554 0.022 0.000 2.857 380 T HA -0.040 4.310 4.350 0.000 0.000 0.266 380 T C 1.824 176.489 174.700 -0.059 0.000 1.048 380 T CA 1.348 63.441 62.100 -0.010 0.000 1.139 380 T CB -0.552 68.336 68.868 0.033 0.000 0.874 380 T HN 0.351 nan 8.240 nan 0.000 0.455 381 I N 2.056 122.633 120.570 0.012 0.000 2.163 381 I HA -0.052 4.118 4.170 0.000 0.000 0.240 381 I C 3.278 179.412 176.117 0.029 0.000 1.081 381 I CA 1.169 62.528 61.300 0.099 0.000 1.353 381 I CB -0.761 37.361 38.000 0.203 0.000 1.054 381 I HN 0.321 nan 8.210 nan 0.000 0.407 382 A N 1.543 124.386 122.820 0.038 0.000 1.873 382 A HA -0.284 4.036 4.320 0.000 0.000 0.218 382 A C 2.249 179.834 177.584 0.002 0.000 1.193 382 A CA 2.309 54.370 52.037 0.041 0.000 0.629 382 A CB -0.960 18.060 19.000 0.032 0.000 0.826 382 A HN 0.671 nan 8.150 nan 0.000 0.447 383 E N -0.755 119.417 120.200 -0.047 0.000 2.204 383 E HA -0.184 4.166 4.350 0.000 0.000 0.194 383 E C 1.615 178.122 176.600 -0.155 0.000 0.989 383 E CA 1.216 57.575 56.400 -0.068 0.000 0.824 383 E CB -0.380 29.286 29.700 -0.056 0.000 0.756 383 E HN 0.589 nan 8.360 nan 0.000 0.477 384 N N -0.208 118.298 118.700 -0.322 0.000 2.250 384 N HA -0.114 4.626 4.740 0.000 0.000 0.181 384 N C 1.519 176.605 175.510 -0.706 0.000 1.017 384 N CA 0.909 53.557 53.050 -0.670 0.000 0.866 384 N CB -0.193 37.521 38.487 -1.289 0.000 0.985 384 N HN 0.244 nan 8.380 nan 0.000 0.429 385 Y N 2.097 122.063 120.300 -0.556 0.000 2.200 385 Y HA -0.157 4.393 4.550 0.000 0.000 0.290 385 Y C 2.356 178.239 175.900 -0.028 0.000 1.137 385 Y CA 1.134 59.142 58.100 -0.152 0.000 1.163 385 Y CB -0.158 38.343 38.460 0.068 0.000 0.988 385 Y HN -0.105 nan 8.280 nan 0.000 0.518 386 V N -2.022 117.960 119.914 0.112 0.000 2.970 386 V HA 0.296 4.416 4.120 0.000 0.000 0.260 386 V C 0.886 176.990 176.094 0.015 0.000 1.100 386 V CA 0.745 63.101 62.300 0.093 0.000 1.122 386 V CB -1.187 30.687 31.823 0.087 0.000 0.721 386 V HN 0.610 nan 8.190 nan 0.000 0.483 387 G N 0.393 109.167 108.800 -0.043 0.000 3.233 387 G HA2 0.030 3.991 3.960 0.000 0.000 0.686 387 G HA3 0.030 3.991 3.960 0.000 0.000 0.686 387 G C -1.031 173.870 174.900 0.001 0.000 1.153 387 G CA -0.460 44.628 45.100 -0.020 0.000 0.853 387 G HN 0.331 nan 8.290 nan 0.000 0.582 388 L N 3.967 125.186 121.223 -0.006 0.000 2.467 388 L HA 0.448 4.788 4.340 0.000 0.000 0.270 388 L C -0.695 176.227 176.870 0.088 0.000 1.205 388 L CA -1.564 53.284 54.840 0.013 0.000 0.828 388 L CB -0.212 41.844 42.059 -0.004 0.000 1.101 388 L HN 0.578 nan 8.230 nan 0.000 0.479 389 P HA -0.011 nan 4.420 nan 0.000 0.270 389 P C -1.032 176.413 177.300 0.241 0.000 1.223 389 P CA -0.118 63.054 63.100 0.120 0.000 0.785 389 P CB 0.259 31.993 31.700 0.057 0.000 0.923 390 Y N -0.268 120.031 120.300 -0.002 0.000 2.304 390 Y HA 0.162 4.712 4.550 0.000 0.000 0.327 390 Y C 1.431 177.331 175.900 -0.000 0.000 1.209 390 Y CA -0.678 57.422 58.100 0.001 0.000 1.299 390 Y CB 0.162 38.630 38.460 0.013 0.000 1.249 390 Y HN 0.388 nan 8.280 nan 0.000 0.519 391 E N 2.247 122.522 120.200 0.126 0.000 2.338 391 E HA -0.011 4.339 4.350 0.000 0.000 0.272 391 E C 0.681 177.328 176.600 0.080 0.000 1.029 391 E CA -0.003 56.438 56.400 0.069 0.000 0.872 391 E CB 0.838 30.550 29.700 0.020 0.000 1.015 391 E HN 0.855 nan 8.360 nan 0.000 0.417 392 E N 5.022 125.257 120.200 0.058 0.000 2.077 392 E HA -0.121 4.229 4.350 0.000 0.000 0.193 392 E C 0.323 176.944 176.600 0.034 0.000 0.989 392 E CA 0.854 57.282 56.400 0.047 0.000 0.800 392 E CB -0.154 29.564 29.700 0.030 0.000 0.746 392 E HN 0.547 nan 8.360 nan 0.000 0.452 393 I N 0.476 121.060 120.570 0.023 0.000 8.267 393 I HA -0.231 3.939 4.170 0.000 0.000 0.310 393 I C -0.345 175.775 176.117 0.006 0.000 1.867 393 I CA 0.400 61.707 61.300 0.013 0.000 2.029 393 I CB -0.366 37.640 38.000 0.010 0.000 3.798 393 I HN 0.509 nan 8.210 nan 0.000 0.183 394 E N 0.000 120.202 120.200 0.003 0.000 2.725 394 E HA 0.000 4.350 4.350 0.000 0.000 0.291 394 E CA 0.000 56.401 56.400 0.001 0.000 0.976 394 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 394 E HN 0.000 nan 8.360 nan 0.000 0.440