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 1ws9_1_B DATA FIRST_RESID 2 DATA SEQUENCE GLWFEEGAEE RQVLGPFREF LKAEVAPGAA ERDRTGAFPW DLVRKLAEFG DATA SEQUENCE VFGALVPEAY GGAGLSTRLF ARMVEAIAYY DGALALTVAS HNSLATGHIL DATA SEQUENCE LAGSEAQKEA FLPKLASGEA LGAWGLTEPG SGSDAAALKT KAEKVEGGWR DATA SEQUENCE LNGTKQFITQ GSVAGVYVVM ARTDPPPSPE RKHQGISAFA FFRPERGLKV DATA SEQUENCE GRKEEKLGLT ASDTAQLILE DLFVPEEALL GERGKGFYDV LRVLDGGRIG DATA SEQUENCE IAAMAVGLGQ AALDYALAYA KGREAFGRPI AEFEGVSFKL AEAATELEAA DATA SEQUENCE RLLYLKAAEL KDAGRPFTLE AAQAKLFASE AAVKACDEAI QILGGYGYVK DATA SEQUENCE DYPVERYWRD ARLTRIGEGT SEILKLVIAR RLLEAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 2 G C 0.000 174.800 174.900 -0.166 0.000 0.946 2 G CA 0.000 45.037 45.100 -0.105 0.000 0.502 3 L N 1.085 122.145 121.223 -0.272 0.000 2.464 3 L HA 0.238 4.581 4.340 0.005 0.000 0.264 3 L C 1.837 178.386 176.870 -0.536 0.000 1.199 3 L CA -0.645 53.922 54.840 -0.456 0.000 0.818 3 L CB 0.744 42.341 42.059 -0.768 0.000 1.102 3 L HN 0.860 nan 8.230 nan 0.000 0.473 4 W N 2.491 123.452 121.300 -0.565 0.000 2.275 4 W HA -0.344 4.319 4.660 0.004 0.000 0.321 4 W C 2.138 178.472 176.519 -0.308 0.000 1.269 4 W CA 2.060 59.193 57.345 -0.353 0.000 1.274 4 W CB -0.278 29.060 29.460 -0.205 0.000 1.141 4 W HN 0.554 nan 8.180 nan 0.000 0.493 5 F N -0.023 119.925 119.950 -0.003 0.000 2.604 5 F HA 0.229 4.759 4.527 0.006 0.000 0.298 5 F C 0.844 176.475 175.800 -0.282 0.000 1.131 5 F CA 0.212 58.043 58.000 -0.281 0.000 1.457 5 F CB -1.362 37.662 39.000 0.040 0.000 1.095 5 F HN -0.125 nan 8.300 nan 0.000 0.574 6 E N 0.972 121.030 120.200 -0.236 0.000 2.280 6 E HA 0.192 4.545 4.350 0.005 0.000 0.261 6 E C -0.385 176.105 176.600 -0.183 0.000 1.088 6 E CA -0.814 55.519 56.400 -0.110 0.000 0.915 6 E CB 0.797 30.441 29.700 -0.093 0.000 1.141 6 E HN 0.273 nan 8.360 nan 0.000 0.433 7 E N 0.770 120.900 120.200 -0.117 0.000 2.299 7 E HA 0.152 4.505 4.350 0.005 0.000 0.272 7 E C 0.172 176.712 176.600 -0.101 0.000 1.043 7 E CA -0.418 55.915 56.400 -0.111 0.000 0.895 7 E CB 0.852 30.513 29.700 -0.065 0.000 1.011 7 E HN 0.523 nan 8.360 nan 0.000 0.432 8 G N 1.759 110.493 108.800 -0.110 0.000 2.653 8 G HA2 0.184 4.147 3.960 0.005 0.000 0.265 8 G HA3 0.184 4.147 3.960 0.005 0.000 0.265 8 G C 0.971 175.839 174.900 -0.053 0.000 1.237 8 G CA 0.117 45.166 45.100 -0.085 0.000 0.946 8 G HN 0.582 nan 8.290 nan 0.000 0.522 9 A N -0.962 121.834 122.820 -0.041 0.000 1.883 9 A HA -0.089 4.234 4.320 0.005 0.000 0.217 9 A C 2.113 179.686 177.584 -0.019 0.000 1.186 9 A CA 2.183 54.205 52.037 -0.025 0.000 0.624 9 A CB -0.635 18.352 19.000 -0.021 0.000 0.822 9 A HN 0.779 nan 8.150 nan 0.000 0.444 10 E N -0.219 119.967 120.200 -0.023 0.000 2.077 10 E HA -0.213 4.140 4.350 0.005 0.000 0.193 10 E C 1.954 178.545 176.600 -0.015 0.000 0.989 10 E CA 1.299 57.688 56.400 -0.017 0.000 0.800 10 E CB -0.129 29.559 29.700 -0.021 0.000 0.746 10 E HN 0.756 nan 8.360 nan 0.000 0.452 11 E N 0.401 120.584 120.200 -0.027 0.000 2.058 11 E HA -0.232 4.121 4.350 0.005 0.000 0.194 11 E C 2.288 178.887 176.600 -0.003 0.000 0.997 11 E CA 1.495 57.880 56.400 -0.025 0.000 0.801 11 E CB -0.271 29.399 29.700 -0.051 0.000 0.746 11 E HN 0.343 nan 8.360 nan 0.000 0.450 12 R N 1.006 121.503 120.500 -0.005 0.000 2.235 12 R HA -0.066 4.277 4.340 0.005 0.000 0.213 12 R C 1.814 178.133 176.300 0.032 0.000 1.059 12 R CA 0.913 57.020 56.100 0.013 0.000 0.997 12 R CB -0.228 30.073 30.300 0.001 0.000 0.884 12 R HN 0.224 nan 8.270 nan 0.000 0.462 13 Q N 0.837 120.652 119.800 0.025 0.000 2.230 13 Q HA -0.010 4.333 4.340 0.005 0.000 0.202 13 Q C 1.939 177.976 176.000 0.061 0.000 0.963 13 Q CA 1.183 57.008 55.803 0.035 0.000 0.866 13 Q CB 0.346 29.096 28.738 0.019 0.000 0.931 13 Q HN 0.241 nan 8.270 nan 0.000 0.452 14 V N 0.295 120.244 119.914 0.059 0.000 2.492 14 V HA -0.129 3.993 4.120 0.005 0.000 0.241 14 V C 1.996 178.178 176.094 0.148 0.000 1.041 14 V CA 0.922 63.274 62.300 0.087 0.000 1.057 14 V CB -0.220 31.622 31.823 0.031 0.000 0.711 14 V HN 0.269 nan 8.190 nan 0.000 0.468 15 L N 0.670 121.963 121.223 0.117 0.000 2.201 15 L HA 0.004 4.347 4.340 0.005 0.000 0.212 15 L C 2.570 179.546 176.870 0.176 0.000 1.105 15 L CA 1.432 56.377 54.840 0.175 0.000 0.775 15 L CB -1.069 41.052 42.059 0.103 0.000 0.913 15 L HN 0.467 nan 8.230 nan 0.000 0.440 16 G N 1.331 110.206 108.800 0.125 0.000 2.511 16 G HA2 -0.192 3.770 3.960 0.005 0.000 0.216 16 G HA3 -0.192 3.770 3.960 0.005 0.000 0.216 16 G C -0.448 174.532 174.900 0.133 0.000 1.218 16 G CA 0.892 46.052 45.100 0.100 0.000 0.788 16 G HN 0.310 nan 8.290 nan 0.000 0.560 17 P HA -0.062 nan 4.420 nan 0.000 0.221 17 P C 1.675 179.154 177.300 0.299 0.000 1.150 17 P CA 0.622 63.863 63.100 0.235 0.000 0.800 17 P CB -0.137 31.723 31.700 0.266 0.000 0.787 18 F N 1.572 121.585 119.950 0.106 0.000 2.102 18 F HA -0.139 4.391 4.527 0.004 0.000 0.298 18 F C 2.567 178.341 175.800 -0.044 0.000 1.105 18 F CA 1.242 59.180 58.000 -0.103 0.000 1.239 18 F CB -0.100 38.831 39.000 -0.115 0.000 0.991 18 F HN -0.274 nan 8.300 nan 0.000 0.474 19 R N 0.103 120.590 120.500 -0.022 0.000 2.096 19 R HA -0.142 4.201 4.340 0.005 0.000 0.235 19 R C 2.071 178.278 176.300 -0.155 0.000 1.127 19 R CA 1.370 57.400 56.100 -0.117 0.000 0.968 19 R CB -0.386 29.914 30.300 -0.000 0.000 0.861 19 R HN 0.313 nan 8.270 nan 0.000 0.440 20 E N 0.351 120.525 120.200 -0.043 0.000 2.077 20 E HA -0.200 4.153 4.350 0.005 0.000 0.193 20 E C 1.702 178.256 176.600 -0.076 0.000 0.989 20 E CA 1.014 57.392 56.400 -0.037 0.000 0.800 20 E CB -0.342 29.388 29.700 0.050 0.000 0.746 20 E HN 0.248 nan 8.360 nan 0.000 0.452 21 F N 1.582 121.433 119.950 -0.166 0.000 2.134 21 F HA -0.156 4.373 4.527 0.005 0.000 0.299 21 F C 2.122 177.725 175.800 -0.328 0.000 1.097 21 F CA 1.144 59.033 58.000 -0.185 0.000 1.264 21 F CB -0.354 38.535 39.000 -0.184 0.000 1.001 21 F HN -0.087 nan 8.300 nan 0.000 0.479 22 L N 0.258 121.081 121.223 -0.667 0.000 2.017 22 L HA -0.240 4.103 4.340 0.005 0.000 0.208 22 L C 2.497 178.827 176.870 -0.900 0.000 1.073 22 L CA 1.732 56.074 54.840 -0.831 0.000 0.745 22 L CB -0.764 40.873 42.059 -0.703 0.000 0.894 22 L HN 0.086 nan 8.230 nan 0.000 0.432 23 K N 0.035 119.931 120.400 -0.840 0.000 2.057 23 K HA -0.145 4.178 4.320 0.005 0.000 0.207 23 K C 2.163 178.503 176.600 -0.434 0.000 1.049 23 K CA 1.514 57.369 56.287 -0.719 0.000 0.931 23 K CB -0.250 32.018 32.500 -0.387 0.000 0.714 23 K HN 0.302 nan 8.250 nan 0.000 0.440 24 A N 1.108 123.706 122.820 -0.370 0.000 1.975 24 A HA -0.067 4.255 4.320 0.005 0.000 0.215 24 A C 1.672 179.073 177.584 -0.304 0.000 1.170 24 A CA 0.949 52.830 52.037 -0.259 0.000 0.656 24 A CB 0.081 18.987 19.000 -0.155 0.000 0.821 24 A HN 0.171 nan 8.150 nan 0.000 0.449 25 E N -0.955 118.934 120.200 -0.519 0.000 2.413 25 E HA 0.109 4.462 4.350 0.005 0.000 0.203 25 E C 1.491 177.820 176.600 -0.452 0.000 0.957 25 E CA 0.554 56.653 56.400 -0.503 0.000 0.950 25 E CB 0.531 29.786 29.700 -0.741 0.000 0.957 25 E HN 0.375 nan 8.360 nan 0.000 0.497 26 V N 1.021 120.619 119.914 -0.527 0.000 2.690 26 V HA 0.063 4.186 4.120 0.005 0.000 0.240 26 V C 2.291 178.254 176.094 -0.218 0.000 1.078 26 V CA 1.284 63.378 62.300 -0.344 0.000 1.102 26 V CB -0.077 31.532 31.823 -0.356 0.000 0.800 26 V HN 0.168 nan 8.190 nan 0.000 0.479 27 A N 0.997 123.660 122.820 -0.262 0.000 1.917 27 A HA -0.152 4.171 4.320 0.005 0.000 0.219 27 A C 0.519 178.068 177.584 -0.059 0.000 1.182 27 A CA 2.268 54.249 52.037 -0.094 0.000 0.633 27 A CB -1.942 16.983 19.000 -0.125 0.000 0.819 27 A HN 0.529 nan 8.150 nan 0.000 0.448 28 P HA -0.101 nan 4.420 nan 0.000 0.216 28 P C 1.302 178.569 177.300 -0.055 0.000 1.150 28 P CA 1.781 64.840 63.100 -0.068 0.000 0.843 28 P CB -0.220 31.431 31.700 -0.083 0.000 0.787 29 G N -1.578 107.183 108.800 -0.064 0.000 3.337 29 G HA2 0.242 4.205 3.960 0.005 0.000 0.246 29 G HA3 0.242 4.205 3.960 0.005 0.000 0.246 29 G C 1.324 176.196 174.900 -0.047 0.000 1.131 29 G CA 0.500 45.569 45.100 -0.051 0.000 0.773 29 G HN 0.248 nan 8.290 nan 0.000 0.544 30 A N 1.305 124.101 122.820 -0.041 0.000 1.877 30 A HA 0.219 4.542 4.320 0.005 0.000 0.216 30 A C 2.756 180.316 177.584 -0.041 0.000 1.186 30 A CA 2.151 54.170 52.037 -0.031 0.000 0.620 30 A CB -0.673 18.331 19.000 0.006 0.000 0.822 30 A HN 0.687 nan 8.150 nan 0.000 0.443 31 A N -0.482 122.308 122.820 -0.049 0.000 1.902 31 A HA -0.191 4.132 4.320 0.005 0.000 0.217 31 A C 2.059 179.611 177.584 -0.053 0.000 1.181 31 A CA 1.864 53.861 52.037 -0.066 0.000 0.623 31 A CB -0.539 18.414 19.000 -0.078 0.000 0.818 31 A HN 0.693 nan 8.150 nan 0.000 0.443 32 E N -0.309 119.865 120.200 -0.042 0.000 2.047 32 E HA -0.194 4.159 4.350 0.005 0.000 0.191 32 E C 2.259 178.844 176.600 -0.025 0.000 0.987 32 E CA 0.930 57.312 56.400 -0.031 0.000 0.799 32 E CB -0.136 29.549 29.700 -0.025 0.000 0.752 32 E HN 0.565 nan 8.360 nan 0.000 0.449 33 R N 0.381 120.864 120.500 -0.030 0.000 2.127 33 R HA -0.176 4.167 4.340 0.005 0.000 0.238 33 R C 2.097 178.382 176.300 -0.024 0.000 1.134 33 R CA 1.629 57.713 56.100 -0.027 0.000 0.975 33 R CB -0.336 29.935 30.300 -0.048 0.000 0.865 33 R HN 0.324 nan 8.270 nan 0.000 0.447 34 D N 0.180 120.561 120.400 -0.033 0.000 2.219 34 D HA -0.134 4.509 4.640 0.005 0.000 0.205 34 D C 1.771 178.055 176.300 -0.026 0.000 0.970 34 D CA 1.080 55.060 54.000 -0.033 0.000 0.851 34 D CB 0.245 41.016 40.800 -0.048 0.000 0.943 34 D HN 0.070 nan 8.370 nan 0.000 0.488 35 R N -0.979 119.506 120.500 -0.025 0.000 2.090 35 R HA 0.086 4.429 4.340 0.005 0.000 0.219 35 R C 2.431 178.729 176.300 -0.004 0.000 1.100 35 R CA 1.571 57.660 56.100 -0.019 0.000 0.991 35 R CB -0.196 30.090 30.300 -0.024 0.000 0.893 35 R HN 0.306 nan 8.270 nan 0.000 0.443 36 T N -3.643 110.912 114.554 0.002 0.000 3.009 36 T HA 0.157 4.510 4.350 0.005 0.000 0.258 36 T C 1.609 176.327 174.700 0.031 0.000 1.063 36 T CA 0.627 62.738 62.100 0.018 0.000 1.139 36 T CB 0.370 69.252 68.868 0.023 0.000 0.890 36 T HN 0.341 nan 8.240 nan 0.000 0.471 37 G N 1.721 110.537 108.800 0.027 0.000 2.162 37 G HA2 -0.092 3.871 3.960 0.005 0.000 0.260 37 G HA3 -0.092 3.871 3.960 0.005 0.000 0.260 37 G C 0.297 175.242 174.900 0.074 0.000 0.976 37 G CA 0.042 45.168 45.100 0.044 0.000 0.655 37 G HN 1.292 nan 8.290 nan 0.000 0.533 38 A N 0.132 122.992 122.820 0.067 0.000 2.476 38 A HA 0.543 4.866 4.320 0.005 0.000 0.275 38 A C 0.277 177.920 177.584 0.098 0.000 1.133 38 A CA -0.142 51.958 52.037 0.105 0.000 0.797 38 A CB -0.097 18.956 19.000 0.088 0.000 1.081 38 A HN 1.243 nan 8.150 nan 0.000 0.510 39 F N 6.113 126.050 119.950 -0.022 0.000 2.602 39 F HA 0.224 4.753 4.527 0.005 0.000 0.385 39 F C -1.158 174.536 175.800 -0.177 0.000 1.063 39 F CA -1.340 56.560 58.000 -0.167 0.000 1.233 39 F CB 0.846 39.654 39.000 -0.320 0.000 1.067 39 F HN 0.475 nan 8.300 nan 0.000 0.564 40 P HA -0.044 nan 4.420 nan 0.000 0.231 40 P C 0.235 177.391 177.300 -0.241 0.000 1.756 40 P CA 0.231 63.127 63.100 -0.340 0.000 0.990 40 P CB -0.490 31.002 31.700 -0.346 0.000 1.973 41 W N 1.877 123.228 121.300 0.084 0.000 2.350 41 W HA -0.223 4.440 4.660 0.005 0.000 0.289 41 W C 1.976 178.537 176.519 0.070 0.000 1.215 41 W CA 1.459 58.897 57.345 0.155 0.000 1.236 41 W CB -0.506 29.066 29.460 0.186 0.000 1.130 41 W HN 0.246 nan 8.180 nan 0.000 0.541 42 D N 0.262 120.821 120.400 0.265 0.000 2.104 42 D HA -0.215 4.428 4.640 0.005 0.000 0.194 42 D C 1.835 178.230 176.300 0.159 0.000 0.994 42 D CA 1.609 55.718 54.000 0.181 0.000 0.830 42 D CB -1.198 39.681 40.800 0.131 0.000 0.959 42 D HN 0.215 nan 8.370 nan 0.000 0.452 43 L N 0.129 121.419 121.223 0.112 0.000 2.240 43 L HA -0.034 4.309 4.340 0.005 0.000 0.211 43 L C 2.644 179.636 176.870 0.204 0.000 1.106 43 L CA 0.247 55.179 54.840 0.154 0.000 0.793 43 L CB -0.172 41.923 42.059 0.060 0.000 0.927 43 L HN -0.039 nan 8.230 nan 0.000 0.446 44 V N 0.267 120.251 119.914 0.117 0.000 2.287 44 V HA -0.329 3.794 4.120 0.005 0.000 0.248 44 V C 2.722 178.878 176.094 0.102 0.000 1.053 44 V CA 2.116 64.464 62.300 0.080 0.000 1.027 44 V CB -0.693 31.061 31.823 -0.115 0.000 0.646 44 V HN 0.502 nan 8.190 nan 0.000 0.447 45 R N 0.490 121.066 120.500 0.128 0.000 2.096 45 R HA -0.242 4.100 4.340 0.005 0.000 0.240 45 R C 2.360 178.753 176.300 0.154 0.000 1.139 45 R CA 2.169 58.343 56.100 0.122 0.000 0.952 45 R CB -0.257 30.122 30.300 0.132 0.000 0.854 45 R HN 0.495 nan 8.270 nan 0.000 0.436 46 K N 0.265 120.787 120.400 0.203 0.000 2.097 46 K HA -0.085 4.238 4.320 0.005 0.000 0.205 46 K C 2.202 178.935 176.600 0.223 0.000 1.050 46 K CA 1.303 57.710 56.287 0.201 0.000 0.938 46 K CB -0.114 32.578 32.500 0.319 0.000 0.718 46 K HN 0.244 nan 8.250 nan 0.000 0.442 47 L N 0.629 122.060 121.223 0.347 0.000 2.141 47 L HA -0.129 4.214 4.340 0.005 0.000 0.209 47 L C 2.559 179.700 176.870 0.452 0.000 1.094 47 L CA 0.724 55.821 54.840 0.429 0.000 0.763 47 L CB -0.542 41.822 42.059 0.508 0.000 0.908 47 L HN 0.205 nan 8.230 nan 0.000 0.437 48 A N 0.159 123.244 122.820 0.442 0.000 1.940 48 A HA -0.247 4.076 4.320 0.005 0.000 0.219 48 A C 2.106 179.822 177.584 0.219 0.000 1.176 48 A CA 1.758 54.020 52.037 0.375 0.000 0.631 48 A CB -0.423 18.690 19.000 0.188 0.000 0.814 48 A HN 0.485 nan 8.150 nan 0.000 0.446 49 E N -1.357 118.936 120.200 0.154 0.000 2.153 49 E HA -0.163 4.190 4.350 0.005 0.000 0.194 49 E C 1.099 177.667 176.600 -0.054 0.000 0.988 49 E CA 1.045 57.455 56.400 0.016 0.000 0.811 49 E CB -0.251 29.410 29.700 -0.065 0.000 0.746 49 E HN 0.734 nan 8.360 nan 0.000 0.466 50 F N -0.039 119.893 119.950 -0.029 0.000 2.811 50 F HA 0.143 4.673 4.527 0.005 0.000 0.301 50 F C 1.603 177.356 175.800 -0.079 0.000 1.151 50 F CA 0.715 58.670 58.000 -0.075 0.000 1.412 50 F CB 0.412 39.356 39.000 -0.093 0.000 1.113 50 F HN 0.056 nan 8.300 nan 0.000 0.579 51 G N -0.135 108.738 108.800 0.123 0.000 2.153 51 G HA2 -0.299 3.664 3.960 0.005 0.000 0.252 51 G HA3 -0.299 3.664 3.960 0.005 0.000 0.252 51 G C 1.048 175.982 174.900 0.057 0.000 0.994 51 G CA 0.461 45.606 45.100 0.075 0.000 0.698 51 G HN 0.242 nan 8.290 nan 0.000 0.521 52 V N -0.958 119.011 119.914 0.092 0.000 2.759 52 V HA 0.005 4.128 4.120 0.005 0.000 0.256 52 V C 2.071 178.050 176.094 -0.190 0.000 1.080 52 V CA 2.071 64.353 62.300 -0.030 0.000 1.101 52 V CB -0.489 31.315 31.823 -0.032 0.000 0.698 52 V HN 0.424 nan 8.190 nan 0.000 0.477 53 F N 0.214 120.212 119.950 0.081 0.000 2.693 53 F HA 0.424 4.954 4.527 0.005 0.000 0.303 53 F C 1.664 177.551 175.800 0.144 0.000 1.097 53 F CA 0.652 58.712 58.000 0.100 0.000 1.330 53 F CB 0.533 39.510 39.000 -0.039 0.000 1.067 53 F HN 0.174 nan 8.300 nan 0.000 0.565 54 G N -1.137 107.734 108.800 0.119 0.000 4.765 54 G HA2 0.336 4.299 3.960 0.005 0.000 0.276 54 G HA3 0.336 4.299 3.960 0.005 0.000 0.276 54 G C 1.318 176.162 174.900 -0.095 0.000 0.986 54 G CA 0.337 45.463 45.100 0.042 0.000 0.755 54 G HN 0.210 nan 8.290 nan 0.000 0.391 55 A N 0.712 123.391 122.820 -0.235 0.000 1.915 55 A HA -0.099 4.223 4.320 0.005 0.000 0.220 55 A C 2.097 179.505 177.584 -0.294 0.000 1.198 55 A CA 1.628 53.473 52.037 -0.321 0.000 0.647 55 A CB -0.317 18.305 19.000 -0.631 0.000 0.825 55 A HN 0.451 nan 8.150 nan 0.000 0.456 56 L N -0.558 120.441 121.223 -0.372 0.000 2.529 56 L HA 0.098 4.441 4.340 0.005 0.000 0.223 56 L C 0.132 176.932 176.870 -0.116 0.000 1.113 56 L CA -0.417 54.284 54.840 -0.232 0.000 0.861 56 L CB 0.045 41.943 42.059 -0.269 0.000 1.012 56 L HN 0.074 nan 8.230 nan 0.000 0.461 57 V N 2.813 122.672 119.914 -0.092 0.000 2.585 57 V HA 0.085 4.208 4.120 0.005 0.000 0.296 57 V C -1.770 174.352 176.094 0.047 0.000 1.035 57 V CA -1.215 61.085 62.300 -0.000 0.000 1.084 57 V CB 0.316 32.155 31.823 0.026 0.000 0.953 57 V HN 0.035 nan 8.190 nan 0.000 0.483 58 P HA 0.128 nan 4.420 nan 0.000 0.271 58 P C 0.565 177.905 177.300 0.066 0.000 1.218 58 P CA -0.137 63.015 63.100 0.086 0.000 0.780 58 P CB 0.909 32.679 31.700 0.117 0.000 0.901 59 E N 2.193 122.398 120.200 0.008 0.000 2.187 59 E HA -0.240 4.113 4.350 0.005 0.000 0.199 59 E C 2.011 178.583 176.600 -0.047 0.000 1.004 59 E CA 1.772 58.166 56.400 -0.010 0.000 0.813 59 E CB -0.446 29.239 29.700 -0.025 0.000 0.736 59 E HN 0.547 nan 8.360 nan 0.000 0.468 60 A N 0.434 123.174 122.820 -0.134 0.000 2.032 60 A HA -0.182 4.140 4.320 0.005 0.000 0.221 60 A C 1.173 178.543 177.584 -0.357 0.000 1.165 60 A CA 1.285 53.144 52.037 -0.296 0.000 0.645 60 A CB -0.430 18.286 19.000 -0.473 0.000 0.807 60 A HN 0.306 nan 8.150 nan 0.000 0.453 61 Y N -1.218 119.091 120.300 0.015 0.000 2.555 61 Y HA 0.422 4.974 4.550 0.005 0.000 0.259 61 Y C 1.513 177.433 175.900 0.033 0.000 1.179 61 Y CA -0.223 57.893 58.100 0.027 0.000 1.230 61 Y CB 0.029 38.508 38.460 0.031 0.000 1.146 61 Y HN 0.394 nan 8.280 nan 0.000 0.526 62 G N -0.045 108.825 108.800 0.117 0.000 2.142 62 G HA2 -0.127 3.836 3.960 0.005 0.000 0.225 62 G HA3 -0.127 3.836 3.960 0.005 0.000 0.225 62 G C 0.447 175.400 174.900 0.087 0.000 1.015 62 G CA -0.086 45.068 45.100 0.090 0.000 0.716 62 G HN 0.740 nan 8.290 nan 0.000 0.508 63 G N -1.912 106.935 108.800 0.078 0.000 2.820 63 G HA2 0.801 4.764 3.960 0.005 0.000 0.291 63 G HA3 0.801 4.764 3.960 0.005 0.000 0.291 63 G C 0.986 175.898 174.900 0.019 0.000 1.323 63 G CA 0.455 45.588 45.100 0.054 0.000 1.055 63 G HN 1.228 nan 8.290 nan 0.000 0.520 64 A N -1.558 121.259 122.820 -0.005 0.000 2.132 64 A HA 0.431 4.753 4.320 0.005 0.000 0.213 64 A C 2.037 179.604 177.584 -0.028 0.000 1.154 64 A CA 1.464 53.488 52.037 -0.021 0.000 0.753 64 A CB -0.657 18.322 19.000 -0.035 0.000 0.826 64 A HN 2.379 nan 8.150 nan 0.000 0.469 65 G N -0.465 108.318 108.800 -0.028 0.000 2.258 65 G HA2 -0.251 3.711 3.960 0.005 0.000 0.274 65 G HA3 -0.251 3.711 3.960 0.005 0.000 0.274 65 G C 0.179 175.059 174.900 -0.033 0.000 1.021 65 G CA 0.642 45.727 45.100 -0.025 0.000 0.798 65 G HN 0.476 nan 8.290 nan 0.000 0.507 66 L N 0.423 121.618 121.223 -0.048 0.000 2.475 66 L HA 0.494 4.837 4.340 0.005 0.000 0.253 66 L C 1.547 178.400 176.870 -0.028 0.000 1.198 66 L CA -0.057 54.762 54.840 -0.034 0.000 0.814 66 L CB 0.673 42.716 42.059 -0.027 0.000 1.134 66 L HN 0.437 nan 8.230 nan 0.000 0.478 67 S N -1.076 114.620 115.700 -0.007 0.000 2.645 67 S HA 0.162 4.635 4.470 0.005 0.000 0.266 67 S C 0.889 175.504 174.600 0.025 0.000 1.258 67 S CA -0.491 57.707 58.200 -0.003 0.000 0.990 67 S CB 1.387 64.585 63.200 -0.003 0.000 0.967 67 S HN 0.610 nan 8.310 nan 0.000 0.556 68 T N 0.904 115.464 114.554 0.009 0.000 2.821 68 T HA -0.091 4.262 4.350 0.005 0.000 0.267 68 T C 1.891 176.632 174.700 0.068 0.000 1.046 68 T CA 1.435 63.558 62.100 0.038 0.000 1.139 68 T CB -0.391 68.446 68.868 -0.051 0.000 0.871 68 T HN 0.690 nan 8.240 nan 0.000 0.454 69 R N 0.537 121.058 120.500 0.036 0.000 2.080 69 R HA -0.100 4.243 4.340 0.005 0.000 0.236 69 R C 2.411 178.733 176.300 0.037 0.000 1.137 69 R CA 1.420 57.541 56.100 0.035 0.000 0.943 69 R CB -0.549 29.742 30.300 -0.014 0.000 0.846 69 R HN 0.304 nan 8.270 nan 0.000 0.431 70 L N 0.385 121.624 121.223 0.028 0.000 2.046 70 L HA -0.112 4.231 4.340 0.005 0.000 0.208 70 L C 2.052 178.952 176.870 0.050 0.000 1.077 70 L CA 1.646 56.498 54.840 0.021 0.000 0.747 70 L CB -0.800 41.265 42.059 0.010 0.000 0.896 70 L HN 0.231 nan 8.230 nan 0.000 0.432 71 F N 0.568 120.473 119.950 -0.076 0.000 2.134 71 F HA -0.109 4.421 4.527 0.005 0.000 0.299 71 F C 2.307 178.053 175.800 -0.090 0.000 1.097 71 F CA 1.284 59.225 58.000 -0.098 0.000 1.264 71 F CB -0.900 38.041 39.000 -0.099 0.000 1.001 71 F HN 0.159 nan 8.300 nan 0.000 0.479 72 A N 0.907 123.610 122.820 -0.195 0.000 1.908 72 A HA -0.224 4.099 4.320 0.005 0.000 0.218 72 A C 2.378 179.785 177.584 -0.295 0.000 1.181 72 A CA 1.920 53.748 52.037 -0.349 0.000 0.627 72 A CB -0.749 18.167 19.000 -0.141 0.000 0.818 72 A HN 0.483 nan 8.150 nan 0.000 0.445 73 R N -1.106 119.359 120.500 -0.058 0.000 2.115 73 R HA 0.001 4.344 4.340 0.005 0.000 0.230 73 R C 2.170 178.448 176.300 -0.036 0.000 1.111 73 R CA 1.499 57.608 56.100 0.016 0.000 0.976 73 R CB -0.377 29.950 30.300 0.046 0.000 0.870 73 R HN 0.560 nan 8.270 nan 0.000 0.445 74 M N 0.054 119.599 119.600 -0.091 0.000 2.229 74 M HA -0.115 4.367 4.480 0.005 0.000 0.264 74 M C 2.188 178.469 176.300 -0.032 0.000 1.063 74 M CA 1.196 56.496 55.300 0.001 0.000 1.114 74 M CB -0.034 32.477 32.600 -0.149 0.000 1.387 74 M HN -0.038 nan 8.290 nan 0.000 0.420 75 V N 0.459 120.170 119.914 -0.337 0.000 2.427 75 V HA -0.244 3.878 4.120 0.005 0.000 0.248 75 V C 2.255 178.230 176.094 -0.198 0.000 1.051 75 V CA 1.999 64.086 62.300 -0.354 0.000 1.048 75 V CB -0.695 30.768 31.823 -0.600 0.000 0.666 75 V HN 0.531 nan 8.190 nan 0.000 0.456 76 E N 0.415 120.502 120.200 -0.188 0.000 2.077 76 E HA -0.216 4.137 4.350 0.005 0.000 0.193 76 E C 2.214 178.798 176.600 -0.026 0.000 0.989 76 E CA 1.354 57.691 56.400 -0.105 0.000 0.800 76 E CB -0.179 29.494 29.700 -0.045 0.000 0.746 76 E HN 0.558 nan 8.360 nan 0.000 0.452 77 A N 1.114 123.940 122.820 0.010 0.000 1.898 77 A HA -0.133 4.190 4.320 0.005 0.000 0.216 77 A C 2.147 179.781 177.584 0.083 0.000 1.181 77 A CA 1.181 53.241 52.037 0.039 0.000 0.620 77 A CB -0.529 18.533 19.000 0.103 0.000 0.819 77 A HN 0.323 nan 8.150 nan 0.000 0.442 78 I N -0.260 120.344 120.570 0.058 0.000 2.142 78 I HA -0.273 3.900 4.170 0.005 0.000 0.240 78 I C 3.007 179.149 176.117 0.042 0.000 1.078 78 I CA 1.098 62.421 61.300 0.040 0.000 1.343 78 I CB -0.505 37.508 38.000 0.021 0.000 1.046 78 I HN 0.346 nan 8.210 nan 0.000 0.405 79 A N 0.160 122.971 122.820 -0.015 0.000 1.986 79 A HA -0.318 4.005 4.320 0.005 0.000 0.220 79 A C 2.290 179.830 177.584 -0.073 0.000 1.171 79 A CA 1.761 53.768 52.037 -0.049 0.000 0.640 79 A CB -1.226 17.723 19.000 -0.085 0.000 0.811 79 A HN 0.567 nan 8.150 nan 0.000 0.451 80 Y N -1.235 118.928 120.300 -0.229 0.000 2.207 80 Y HA -0.282 4.271 4.550 0.004 0.000 0.287 80 Y C 1.860 177.458 175.900 -0.504 0.000 1.156 80 Y CA 2.306 60.146 58.100 -0.433 0.000 1.182 80 Y CB -0.218 37.910 38.460 -0.553 0.000 0.979 80 Y HN 0.451 nan 8.280 nan 0.000 0.521 81 Y N -1.860 118.456 120.300 0.027 0.000 2.535 81 Y HA 0.188 4.741 4.550 0.005 0.000 0.266 81 Y C 0.194 176.079 175.900 -0.024 0.000 1.088 81 Y CA 0.322 58.417 58.100 -0.008 0.000 1.285 81 Y CB 0.786 39.240 38.460 -0.011 0.000 1.166 81 Y HN -0.131 nan 8.280 nan 0.000 0.525 82 D N -0.572 119.882 120.400 0.090 0.000 2.470 82 D HA 0.152 4.795 4.640 0.005 0.000 0.233 82 D C 0.707 177.003 176.300 -0.007 0.000 1.372 82 D CA 0.125 54.142 54.000 0.030 0.000 0.994 82 D CB 1.651 42.451 40.800 -0.001 0.000 1.377 82 D HN 0.297 nan 8.370 nan 0.000 0.586 83 G N 2.360 111.153 108.800 -0.012 0.000 2.421 83 G HA2 -0.214 3.749 3.960 0.005 0.000 0.216 83 G HA3 -0.214 3.749 3.960 0.005 0.000 0.216 83 G C 1.401 176.276 174.900 -0.041 0.000 1.171 83 G CA 1.253 46.332 45.100 -0.035 0.000 0.775 83 G HN 0.554 nan 8.290 nan 0.000 0.543 84 A N 0.390 123.186 122.820 -0.040 0.000 1.908 84 A HA 0.020 4.343 4.320 0.005 0.000 0.218 84 A C 2.363 179.915 177.584 -0.054 0.000 1.181 84 A CA 1.736 53.747 52.037 -0.043 0.000 0.627 84 A CB -0.500 18.471 19.000 -0.049 0.000 0.818 84 A HN 0.419 nan 8.150 nan 0.000 0.445 85 L N -0.325 120.855 121.223 -0.071 0.000 2.083 85 L HA -0.060 4.283 4.340 0.005 0.000 0.209 85 L C 2.678 179.523 176.870 -0.041 0.000 1.083 85 L CA 2.054 56.849 54.840 -0.075 0.000 0.752 85 L CB -0.790 41.227 42.059 -0.071 0.000 0.899 85 L HN 0.360 nan 8.230 nan 0.000 0.433 86 A N -0.911 121.883 122.820 -0.044 0.000 1.898 86 A HA -0.184 4.138 4.320 0.005 0.000 0.216 86 A C 2.224 179.777 177.584 -0.052 0.000 1.181 86 A CA 1.750 53.751 52.037 -0.059 0.000 0.620 86 A CB -0.913 18.043 19.000 -0.073 0.000 0.819 86 A HN 0.448 nan 8.150 nan 0.000 0.442 87 L N -0.152 121.051 121.223 -0.034 0.000 2.046 87 L HA -0.110 4.233 4.340 0.005 0.000 0.208 87 L C 2.445 179.339 176.870 0.040 0.000 1.077 87 L CA 2.726 57.561 54.840 -0.009 0.000 0.747 87 L CB -0.977 41.079 42.059 -0.006 0.000 0.896 87 L HN 0.374 nan 8.230 nan 0.000 0.432 88 T N -1.127 113.459 114.554 0.053 0.000 2.684 88 T HA -0.191 4.162 4.350 0.005 0.000 0.267 88 T C 1.925 176.720 174.700 0.157 0.000 1.036 88 T CA 1.846 64.026 62.100 0.132 0.000 1.148 88 T CB -0.441 68.491 68.868 0.107 0.000 0.863 88 T HN 0.211 nan 8.240 nan 0.000 0.436 89 V N 1.532 121.468 119.914 0.036 0.000 2.270 89 V HA -0.120 4.003 4.120 0.005 0.000 0.245 89 V C 2.897 179.056 176.094 0.109 0.000 1.043 89 V CA 1.632 63.891 62.300 -0.068 0.000 1.014 89 V CB -1.258 30.460 31.823 -0.176 0.000 0.645 89 V HN 0.530 nan 8.190 nan 0.000 0.447 90 A N 0.885 123.741 122.820 0.060 0.000 1.883 90 A HA -0.259 4.064 4.320 0.005 0.000 0.217 90 A C 2.575 180.212 177.584 0.087 0.000 1.186 90 A CA 2.790 54.871 52.037 0.073 0.000 0.624 90 A CB -0.907 18.061 19.000 -0.054 0.000 0.822 90 A HN 0.693 nan 8.150 nan 0.000 0.444 91 S N -0.884 114.857 115.700 0.068 0.000 2.355 91 S HA -0.255 4.218 4.470 0.005 0.000 0.222 91 S C 1.919 176.549 174.600 0.050 0.000 1.031 91 S CA 1.580 59.805 58.200 0.042 0.000 0.993 91 S CB -0.954 62.292 63.200 0.078 0.000 0.859 91 S HN 0.771 nan 8.310 nan 0.000 0.453 92 H N 2.568 121.675 119.070 0.061 0.000 2.289 92 H HA -0.069 4.489 4.556 0.005 0.000 0.296 92 H C 2.181 177.519 175.328 0.016 0.000 1.091 92 H CA 2.407 58.506 56.048 0.086 0.000 1.274 92 H CB -0.508 29.398 29.762 0.239 0.000 1.364 92 H HN 0.410 nan 8.280 nan 0.000 0.490 93 N N -0.451 118.260 118.700 0.020 0.000 2.106 93 N HA -0.107 4.636 4.740 0.005 0.000 0.188 93 N C 2.037 177.434 175.510 -0.187 0.000 1.029 93 N CA 1.491 54.459 53.050 -0.138 0.000 0.848 93 N CB -0.109 38.260 38.487 -0.197 0.000 1.007 93 N HN 0.337 nan 8.380 nan 0.000 0.423 94 S N 1.157 116.787 115.700 -0.117 0.000 2.371 94 S HA 0.072 4.544 4.470 0.005 0.000 0.224 94 S C 2.128 176.508 174.600 -0.367 0.000 1.029 94 S CA 0.675 58.766 58.200 -0.182 0.000 0.978 94 S CB 0.004 63.131 63.200 -0.122 0.000 0.833 94 S HN 0.176 nan 8.310 nan 0.000 0.466 95 L N 0.824 121.769 121.223 -0.464 0.000 2.129 95 L HA 0.228 4.571 4.340 0.005 0.000 0.200 95 L C 2.845 179.308 176.870 -0.679 0.000 1.159 95 L CA 0.783 55.073 54.840 -0.917 0.000 0.795 95 L CB -1.208 40.308 42.059 -0.905 0.000 0.951 95 L HN 0.248 nan 8.230 nan 0.000 0.463 96 A N 0.432 123.066 122.820 -0.311 0.000 1.849 96 A HA -0.230 4.093 4.320 0.005 0.000 0.217 96 A C 2.356 179.816 177.584 -0.206 0.000 1.202 96 A CA 2.874 54.840 52.037 -0.118 0.000 0.629 96 A CB -1.328 17.592 19.000 -0.134 0.000 0.834 96 A HN 0.507 nan 8.150 nan 0.000 0.447 97 T N -0.265 114.109 114.554 -0.300 0.000 2.674 97 T HA -0.046 4.307 4.350 0.005 0.000 0.265 97 T C 2.011 176.598 174.700 -0.189 0.000 1.039 97 T CA 1.614 63.555 62.100 -0.264 0.000 1.150 97 T CB -0.940 67.728 68.868 -0.335 0.000 0.864 97 T HN 0.626 nan 8.240 nan 0.000 0.427 98 G N 0.008 108.683 108.800 -0.208 0.000 2.450 98 G HA2 -0.293 3.670 3.960 0.005 0.000 0.220 98 G HA3 -0.293 3.670 3.960 0.005 0.000 0.220 98 G C 1.275 176.125 174.900 -0.084 0.000 1.130 98 G CA 1.184 46.187 45.100 -0.161 0.000 0.760 98 G HN 0.688 nan 8.290 nan 0.000 0.557 99 H N -0.261 118.685 119.070 -0.208 0.000 2.395 99 H HA 0.139 4.698 4.556 0.005 0.000 0.299 99 H C 2.557 177.830 175.328 -0.092 0.000 1.070 99 H CA 0.599 56.583 56.048 -0.106 0.000 1.356 99 H CB 0.065 29.836 29.762 0.016 0.000 1.401 99 H HN 0.351 nan 8.280 nan 0.000 0.524 100 I N 0.275 120.820 120.570 -0.042 0.000 2.353 100 I HA -0.214 3.959 4.170 0.005 0.000 0.248 100 I C 2.280 178.347 176.117 -0.083 0.000 1.119 100 I CA 0.407 61.632 61.300 -0.125 0.000 1.417 100 I CB -0.006 37.874 38.000 -0.200 0.000 1.078 100 I HN 0.292 nan 8.210 nan 0.000 0.421 101 L N 0.465 121.636 121.223 -0.087 0.000 2.131 101 L HA -0.174 4.168 4.340 0.005 0.000 0.210 101 L C 2.136 178.977 176.870 -0.048 0.000 1.092 101 L CA 1.659 56.439 54.840 -0.100 0.000 0.759 101 L CB -0.414 41.590 42.059 -0.092 0.000 0.903 101 L HN 0.165 nan 8.230 nan 0.000 0.435 102 L N -0.563 120.658 121.223 -0.004 0.000 2.049 102 L HA 0.104 4.447 4.340 0.005 0.000 0.203 102 L C 2.132 179.028 176.870 0.044 0.000 1.074 102 L CA 1.956 56.811 54.840 0.025 0.000 0.749 102 L CB -0.594 41.484 42.059 0.031 0.000 0.907 102 L HN 0.182 nan 8.230 nan 0.000 0.439 103 A N -0.947 121.923 122.820 0.083 0.000 2.343 103 A HA 0.445 4.768 4.320 0.005 0.000 0.223 103 A C 1.294 178.887 177.584 0.015 0.000 1.214 103 A CA 0.258 52.334 52.037 0.064 0.000 0.900 103 A CB -0.900 18.175 19.000 0.124 0.000 0.942 103 A HN 0.409 nan 8.150 nan 0.000 0.507 104 G N 1.080 109.873 108.800 -0.012 0.000 2.491 104 G HA2 0.374 4.337 3.960 0.005 0.000 0.238 104 G HA3 0.374 4.337 3.960 0.005 0.000 0.238 104 G C 0.496 175.395 174.900 -0.002 0.000 1.277 104 G CA 0.532 45.622 45.100 -0.017 0.000 0.851 104 G HN 0.686 nan 8.290 nan 0.000 0.573 105 S N 0.666 116.381 115.700 0.024 0.000 2.614 105 S HA 0.155 4.628 4.470 0.005 0.000 0.265 105 S C 1.276 175.895 174.600 0.032 0.000 1.303 105 S CA 0.169 58.390 58.200 0.035 0.000 1.000 105 S CB 1.630 64.860 63.200 0.050 0.000 0.935 105 S HN 0.687 nan 8.310 nan 0.000 0.551 106 E N 1.728 121.960 120.200 0.054 0.000 2.097 106 E HA -0.182 4.171 4.350 0.005 0.000 0.196 106 E C 2.029 178.677 176.600 0.080 0.000 1.000 106 E CA 2.145 58.598 56.400 0.088 0.000 0.804 106 E CB -1.001 28.765 29.700 0.111 0.000 0.740 106 E HN 0.808 nan 8.360 nan 0.000 0.454 107 A N 0.205 123.064 122.820 0.064 0.000 1.902 107 A HA -0.240 4.083 4.320 0.005 0.000 0.217 107 A C 2.186 179.786 177.584 0.027 0.000 1.181 107 A CA 1.822 53.890 52.037 0.051 0.000 0.623 107 A CB -0.597 18.432 19.000 0.049 0.000 0.818 107 A HN 0.413 nan 8.150 nan 0.000 0.443 108 Q N -0.492 119.338 119.800 0.051 0.000 2.119 108 Q HA -0.127 4.216 4.340 0.005 0.000 0.201 108 Q C 2.049 178.117 176.000 0.113 0.000 0.972 108 Q CA 1.504 57.372 55.803 0.108 0.000 0.847 108 Q CB -0.157 28.706 28.738 0.208 0.000 0.903 108 Q HN 0.624 nan 8.270 nan 0.000 0.433 109 K N 0.762 121.160 120.400 -0.004 0.000 2.097 109 K HA -0.141 4.182 4.320 0.005 0.000 0.205 109 K C 1.861 178.408 176.600 -0.088 0.000 1.050 109 K CA 1.063 57.247 56.287 -0.172 0.000 0.938 109 K CB 0.074 32.242 32.500 -0.554 0.000 0.718 109 K HN 0.231 nan 8.250 nan 0.000 0.442 110 E N 0.183 120.408 120.200 0.042 0.000 2.152 110 E HA -0.128 4.225 4.350 0.005 0.000 0.192 110 E C 1.886 178.527 176.600 0.069 0.000 0.983 110 E CA 0.830 57.317 56.400 0.145 0.000 0.818 110 E CB 0.062 29.851 29.700 0.149 0.000 0.758 110 E HN 0.301 nan 8.360 nan 0.000 0.467 111 A N 0.142 122.943 122.820 -0.032 0.000 1.898 111 A HA -0.030 4.292 4.320 0.005 0.000 0.214 111 A C 1.704 179.225 177.584 -0.105 0.000 1.183 111 A CA 0.790 52.747 52.037 -0.132 0.000 0.622 111 A CB -0.317 18.469 19.000 -0.358 0.000 0.824 111 A HN 0.143 nan 8.150 nan 0.000 0.444 112 F N -0.404 119.587 119.950 0.069 0.000 2.243 112 F HA 0.148 4.678 4.527 0.005 0.000 0.287 112 F C 2.080 177.900 175.800 0.033 0.000 1.067 112 F CA 0.301 58.306 58.000 0.007 0.000 1.304 112 F CB -0.360 38.548 39.000 -0.153 0.000 1.087 112 F HN 0.019 nan 8.300 nan 0.000 0.513 113 L N 0.442 121.774 121.223 0.183 0.000 1.997 113 L HA -0.213 4.129 4.340 0.005 0.000 0.216 113 L C -0.576 176.387 176.870 0.155 0.000 1.074 113 L CA 1.797 56.701 54.840 0.107 0.000 0.763 113 L CB -2.141 39.918 42.059 0.000 0.000 0.890 113 L HN 0.077 nan 8.230 nan 0.000 0.434 114 P HA -0.197 nan 4.420 nan 0.000 0.216 114 P C 1.367 178.763 177.300 0.160 0.000 1.153 114 P CA 1.533 64.728 63.100 0.159 0.000 0.858 114 P CB 0.012 31.797 31.700 0.143 0.000 0.789 115 K N -1.033 119.484 120.400 0.195 0.000 2.167 115 K HA 0.004 4.327 4.320 0.005 0.000 0.203 115 K C 2.096 178.829 176.600 0.223 0.000 1.052 115 K CA 0.914 57.326 56.287 0.208 0.000 0.956 115 K CB -0.541 32.131 32.500 0.286 0.000 0.735 115 K HN 0.163 nan 8.250 nan 0.000 0.451 116 L N 0.590 121.958 121.223 0.241 0.000 2.027 116 L HA -0.130 4.213 4.340 0.005 0.000 0.206 116 L C 2.570 179.651 176.870 0.351 0.000 1.074 116 L CA 1.082 56.097 54.840 0.292 0.000 0.745 116 L CB -0.568 41.583 42.059 0.153 0.000 0.898 116 L HN 0.161 nan 8.230 nan 0.000 0.433 117 A N -0.046 122.917 122.820 0.238 0.000 2.024 117 A HA -0.213 4.110 4.320 0.005 0.000 0.220 117 A C 2.405 180.115 177.584 0.210 0.000 1.164 117 A CA 2.047 54.212 52.037 0.214 0.000 0.643 117 A CB -0.572 18.513 19.000 0.143 0.000 0.806 117 A HN 0.549 nan 8.150 nan 0.000 0.451 118 S N -2.787 113.016 115.700 0.171 0.000 2.548 118 S HA 0.393 4.865 4.470 0.005 0.000 0.215 118 S C 1.490 176.136 174.600 0.076 0.000 0.976 118 S CA 1.062 59.336 58.200 0.123 0.000 0.908 118 S CB 0.005 63.262 63.200 0.095 0.000 0.781 118 S HN 1.874 nan 8.310 nan 0.000 0.519 119 G N 1.338 110.164 108.800 0.042 0.000 2.195 119 G HA2 -0.315 3.648 3.960 0.005 0.000 0.246 119 G HA3 -0.315 3.648 3.960 0.005 0.000 0.246 119 G C 0.652 175.507 174.900 -0.075 0.000 0.984 119 G CA 0.419 45.389 45.100 -0.218 0.000 0.633 119 G HN 0.537 nan 8.290 nan 0.000 0.525 120 E N 0.338 120.561 120.200 0.038 0.000 2.038 120 E HA 0.171 4.524 4.350 0.005 0.000 0.195 120 E C 1.573 178.239 176.600 0.110 0.000 1.000 120 E CA 1.199 57.642 56.400 0.070 0.000 0.803 120 E CB -0.045 29.703 29.700 0.080 0.000 0.750 120 E HN 0.942 nan 8.360 nan 0.000 0.448 121 A N 1.243 124.158 122.820 0.158 0.000 2.267 121 A HA 0.436 4.758 4.320 0.005 0.000 0.315 121 A C -0.452 177.262 177.584 0.216 0.000 1.297 121 A CA -0.489 51.668 52.037 0.201 0.000 0.865 121 A CB 0.412 19.591 19.000 0.297 0.000 1.165 121 A HN 0.073 nan 8.150 nan 0.000 0.513 122 L N 2.187 123.504 121.223 0.158 0.000 2.417 122 L HA 0.475 4.818 4.340 0.005 0.000 0.268 122 L C 1.071 178.058 176.870 0.195 0.000 1.158 122 L CA -0.278 54.683 54.840 0.200 0.000 0.819 122 L CB 1.147 43.246 42.059 0.067 0.000 1.112 122 L HN 0.764 nan 8.230 nan 0.000 0.458 123 G N 1.261 110.274 108.800 0.355 0.000 2.343 123 G HA2 0.613 4.576 3.960 0.005 0.000 0.319 123 G HA3 0.613 4.576 3.960 0.005 0.000 0.319 123 G C -0.837 174.035 174.900 -0.048 0.000 1.126 123 G CA -0.325 44.760 45.100 -0.025 0.000 0.889 123 G HN 0.740 nan 8.290 nan 0.000 0.457 124 A N 1.775 124.468 122.820 -0.212 0.000 2.330 124 A HA 0.693 5.016 4.320 0.005 0.000 0.327 124 A C -1.652 175.979 177.584 0.078 0.000 1.155 124 A CA -0.693 51.283 52.037 -0.102 0.000 0.803 124 A CB 1.209 20.011 19.000 -0.330 0.000 1.208 124 A HN 0.774 nan 8.150 nan 0.000 0.477 125 W N 2.633 123.909 121.300 -0.039 0.000 2.393 125 W HA 0.571 5.234 4.660 0.004 0.000 0.315 125 W C 0.134 176.683 176.519 0.051 0.000 1.009 125 W CA -0.552 56.791 57.345 -0.003 0.000 1.313 125 W CB 1.498 30.957 29.460 -0.001 0.000 1.269 125 W HN 0.867 nan 8.180 nan 0.000 0.420 126 G N 5.712 114.418 108.800 -0.158 0.000 2.504 126 G HA2 0.373 4.336 3.960 0.005 0.000 0.326 126 G HA3 0.373 4.336 3.960 0.005 0.000 0.326 126 G C -0.603 174.070 174.900 -0.378 0.000 1.073 126 G CA -0.297 44.708 45.100 -0.158 0.000 1.030 126 G HN 0.640 nan 8.290 nan 0.000 0.448 127 L N 2.457 123.429 121.223 -0.419 0.000 2.588 127 L HA 0.392 4.734 4.340 0.005 0.000 0.194 127 L C 1.482 178.258 176.870 -0.157 0.000 1.070 127 L CA 0.837 55.437 54.840 -0.400 0.000 0.852 127 L CB -0.053 41.625 42.059 -0.636 0.000 1.199 127 L HN 0.316 nan 8.230 nan 0.000 0.486 128 T N 1.799 116.305 114.554 -0.081 0.000 2.940 128 T HA 0.215 4.568 4.350 0.005 0.000 0.309 128 T C -0.268 174.390 174.700 -0.070 0.000 1.056 128 T CA 0.128 62.211 62.100 -0.029 0.000 1.137 128 T CB 0.342 69.236 68.868 0.042 0.000 0.976 128 T HN 0.270 nan 8.240 nan 0.000 0.547 129 E N 2.519 122.671 120.200 -0.081 0.000 2.392 129 E HA 0.252 4.604 4.350 0.005 0.000 0.269 129 E C -1.878 174.640 176.600 -0.137 0.000 0.924 129 E CA -2.299 54.038 56.400 -0.107 0.000 0.784 129 E CB 1.604 31.259 29.700 -0.075 0.000 1.292 129 E HN 0.193 nan 8.360 nan 0.000 0.447 130 P HA -0.171 nan 4.420 nan 0.000 0.217 130 P C 0.942 178.187 177.300 -0.091 0.000 1.151 130 P CA 1.461 64.470 63.100 -0.152 0.000 0.849 130 P CB 0.147 31.777 31.700 -0.117 0.000 0.787 131 G N -2.149 106.612 108.800 -0.065 0.000 3.088 131 G HA2 0.168 4.131 3.960 0.005 0.000 0.217 131 G HA3 0.168 4.131 3.960 0.005 0.000 0.217 131 G C -0.201 174.682 174.900 -0.028 0.000 1.159 131 G CA 0.256 45.332 45.100 -0.040 0.000 0.760 131 G HN 0.402 nan 8.290 nan 0.000 0.550 132 S N -1.539 114.143 115.700 -0.030 0.000 2.603 132 S HA 0.664 5.137 4.470 0.005 0.000 0.274 132 S C 0.210 174.815 174.600 0.008 0.000 1.168 132 S CA 0.027 58.221 58.200 -0.009 0.000 0.963 132 S CB 1.634 64.824 63.200 -0.017 0.000 1.078 132 S HN 0.302 nan 8.310 nan 0.000 0.477 133 G N 1.633 110.455 108.800 0.037 0.000 2.472 133 G HA2 0.219 4.182 3.960 0.005 0.000 0.199 133 G HA3 0.219 4.182 3.960 0.005 0.000 0.199 133 G C 1.104 176.053 174.900 0.081 0.000 1.547 133 G CA 0.396 45.537 45.100 0.069 0.000 0.701 133 G HN 0.660 nan 8.290 nan 0.000 0.623 134 S N 0.799 116.544 115.700 0.074 0.000 2.368 134 S HA -0.082 4.391 4.470 0.005 0.000 0.225 134 S C 1.134 175.784 174.600 0.083 0.000 1.030 134 S CA 1.297 59.542 58.200 0.076 0.000 0.999 134 S CB -0.173 63.064 63.200 0.061 0.000 0.844 134 S HN 0.409 nan 8.310 nan 0.000 0.459 135 D N 1.096 121.532 120.400 0.060 0.000 2.713 135 D HA 0.487 5.130 4.640 0.005 0.000 0.229 135 D C 0.923 177.248 176.300 0.041 0.000 1.136 135 D CA 0.020 54.047 54.000 0.045 0.000 1.010 135 D CB 0.055 40.864 40.800 0.014 0.000 1.084 135 D HN 0.170 nan 8.370 nan 0.000 0.495 136 A N 2.134 125.024 122.820 0.116 0.000 1.940 136 A HA -0.087 4.236 4.320 0.005 0.000 0.219 136 A C 2.108 179.722 177.584 0.049 0.000 1.176 136 A CA 1.489 53.616 52.037 0.149 0.000 0.631 136 A CB -0.437 18.751 19.000 0.314 0.000 0.814 136 A HN 0.506 nan 8.150 nan 0.000 0.446 137 A N -0.824 121.887 122.820 -0.182 0.000 2.239 137 A HA 0.403 4.726 4.320 0.005 0.000 0.209 137 A C 1.772 179.197 177.584 -0.265 0.000 1.171 137 A CA 1.131 52.843 52.037 -0.541 0.000 0.768 137 A CB -0.630 17.774 19.000 -0.993 0.000 0.790 137 A HN 1.005 nan 8.150 nan 0.000 0.478 138 A N -0.207 122.530 122.820 -0.138 0.000 2.379 138 A HA 0.475 4.797 4.320 0.005 0.000 0.236 138 A C 0.743 178.283 177.584 -0.074 0.000 1.272 138 A CA -0.334 51.644 52.037 -0.097 0.000 0.886 138 A CB -0.858 18.104 19.000 -0.062 0.000 0.962 138 A HN 0.764 nan 8.150 nan 0.000 0.504 139 L N -3.063 118.116 121.223 -0.074 0.000 2.506 139 L HA 0.252 4.594 4.340 0.005 0.000 0.281 139 L C 0.718 177.554 176.870 -0.057 0.000 1.228 139 L CA 0.339 55.144 54.840 -0.058 0.000 0.850 139 L CB 0.148 42.177 42.059 -0.050 0.000 1.110 139 L HN -0.099 nan 8.230 nan 0.000 0.496 140 K N 0.574 120.944 120.400 -0.050 0.000 2.354 140 K HA 0.174 4.497 4.320 0.005 0.000 0.194 140 K C 0.294 176.870 176.600 -0.041 0.000 1.038 140 K CA 0.160 56.421 56.287 -0.044 0.000 1.052 140 K CB -0.066 32.409 32.500 -0.041 0.000 0.861 140 K HN 0.838 nan 8.250 nan 0.000 0.535 141 T N 3.641 118.169 114.554 -0.044 0.000 2.934 141 T HA -0.014 4.338 4.350 0.005 0.000 0.306 141 T C 0.398 175.074 174.700 -0.040 0.000 1.042 141 T CA 0.615 62.688 62.100 -0.045 0.000 1.145 141 T CB 0.296 69.135 68.868 -0.047 0.000 0.982 141 T HN 0.220 nan 8.240 nan 0.000 0.544 142 K N 0.511 120.883 120.400 -0.047 0.000 2.328 142 K HA 0.794 5.117 4.320 0.005 0.000 0.246 142 K C -1.384 175.175 176.600 -0.067 0.000 0.955 142 K CA -1.263 55.004 56.287 -0.033 0.000 0.817 142 K CB 2.087 34.578 32.500 -0.015 0.000 1.208 142 K HN 0.465 nan 8.250 nan 0.000 0.432 143 A N 2.527 125.324 122.820 -0.037 0.000 2.323 143 A HA 0.302 4.625 4.320 0.005 0.000 0.305 143 A C -1.101 176.602 177.584 0.198 0.000 1.275 143 A CA -0.752 51.243 52.037 -0.071 0.000 0.804 143 A CB 0.405 19.204 19.000 -0.336 0.000 1.152 143 A HN 0.809 nan 8.150 nan 0.000 0.487 144 E N 1.532 121.821 120.200 0.149 0.000 2.229 144 E HA 0.244 4.596 4.350 0.005 0.000 0.283 144 E C -0.404 176.279 176.600 0.138 0.000 1.030 144 E CA -0.634 55.855 56.400 0.148 0.000 0.836 144 E CB 1.147 30.878 29.700 0.052 0.000 1.068 144 E HN 0.458 nan 8.360 nan 0.000 0.401 145 K N 2.988 123.395 120.400 0.011 0.000 2.383 145 K HA 0.097 4.420 4.320 0.005 0.000 0.286 145 K C -0.744 175.711 176.600 -0.241 0.000 1.051 145 K CA -0.139 55.910 56.287 -0.395 0.000 0.974 145 K CB 0.144 32.382 32.500 -0.437 0.000 0.968 145 K HN 0.366 nan 8.250 nan 0.000 0.475 146 V N 0.572 120.329 119.914 -0.262 0.000 3.155 146 V HA 0.555 4.678 4.120 0.005 0.000 0.313 146 V C -0.512 175.535 176.094 -0.079 0.000 1.162 146 V CA -1.253 60.989 62.300 -0.096 0.000 1.048 146 V CB 1.544 33.387 31.823 0.034 0.000 1.092 146 V HN 0.713 nan 8.190 nan 0.000 0.447 147 E N 1.199 121.392 120.200 -0.011 0.000 2.498 147 E HA 0.421 4.774 4.350 0.005 0.000 0.252 147 E C 1.045 177.700 176.600 0.091 0.000 1.025 147 E CA 1.589 57.990 56.400 0.002 0.000 0.938 147 E CB -0.053 29.642 29.700 -0.009 0.000 0.947 147 E HN 1.907 nan 8.360 nan 0.000 0.478 148 G N 2.339 111.177 108.800 0.063 0.000 2.195 148 G HA2 -0.140 3.823 3.960 0.005 0.000 0.246 148 G HA3 -0.140 3.823 3.960 0.005 0.000 0.246 148 G C 0.653 175.674 174.900 0.201 0.000 0.984 148 G CA -0.044 45.158 45.100 0.169 0.000 0.633 148 G HN 1.410 nan 8.290 nan 0.000 0.525 149 G N -1.639 107.143 108.800 -0.029 0.000 2.601 149 G HA2 0.452 4.415 3.960 0.005 0.000 0.080 149 G HA3 0.452 4.415 3.960 0.005 0.000 0.080 149 G C -1.399 173.100 174.900 -0.669 0.000 1.046 149 G CA 0.152 45.047 45.100 -0.341 0.000 1.143 149 G HN 0.900 nan 8.290 nan 0.000 0.507 150 W N -0.032 120.935 121.300 -0.555 0.000 3.031 150 W HA 0.834 5.497 4.660 0.005 0.000 0.337 150 W C 0.079 176.305 176.519 -0.488 0.000 1.187 150 W CA -0.795 56.296 57.345 -0.424 0.000 1.166 150 W CB 1.975 31.144 29.460 -0.484 0.000 1.437 150 W HN 0.506 nan 8.180 nan 0.000 0.551 151 R N 2.016 122.500 120.500 -0.026 0.000 2.451 151 R HA 0.636 4.979 4.340 0.005 0.000 0.307 151 R C -1.753 174.474 176.300 -0.122 0.000 0.965 151 R CA -0.600 55.463 56.100 -0.062 0.000 0.865 151 R CB 0.695 31.011 30.300 0.026 0.000 1.174 151 R HN 0.499 nan 8.270 nan 0.000 0.455 152 L N 3.410 124.506 121.223 -0.212 0.000 2.322 152 L HA 0.507 4.850 4.340 0.005 0.000 0.279 152 L C -0.411 176.376 176.870 -0.139 0.000 1.036 152 L CA -0.347 54.355 54.840 -0.230 0.000 0.807 152 L CB 1.736 43.588 42.059 -0.345 0.000 1.226 152 L HN 0.612 nan 8.230 nan 0.000 0.433 153 N N 1.837 120.475 118.700 -0.105 0.000 2.454 153 N HA 0.788 5.530 4.740 0.005 0.000 0.291 153 N C -0.563 174.910 175.510 -0.062 0.000 1.079 153 N CA -0.260 52.748 53.050 -0.071 0.000 0.893 153 N CB 2.574 41.031 38.487 -0.049 0.000 1.512 153 N HN 0.767 nan 8.380 nan 0.000 0.497 154 G N 0.098 108.865 108.800 -0.056 0.000 2.315 154 G HA2 0.302 4.265 3.960 0.005 0.000 0.294 154 G HA3 0.302 4.265 3.960 0.005 0.000 0.294 154 G C -1.755 173.117 174.900 -0.045 0.000 1.300 154 G CA -0.459 44.611 45.100 -0.049 0.000 0.843 154 G HN 0.267 nan 8.290 nan 0.000 0.527 155 T N 1.308 115.834 114.554 -0.047 0.000 2.881 155 T HA 0.638 4.990 4.350 0.005 0.000 0.290 155 T C -0.706 173.960 174.700 -0.057 0.000 1.000 155 T CA -0.726 61.345 62.100 -0.048 0.000 0.978 155 T CB 1.784 70.621 68.868 -0.052 0.000 0.997 155 T HN 0.403 nan 8.240 nan 0.000 0.443 156 K N 2.443 122.816 120.400 -0.045 0.000 2.164 156 K HA 0.598 4.920 4.320 0.005 0.000 0.258 156 K C -0.379 176.177 176.600 -0.073 0.000 0.951 156 K CA -0.831 55.426 56.287 -0.051 0.000 0.844 156 K CB 2.232 34.724 32.500 -0.013 0.000 1.099 156 K HN 0.515 nan 8.250 nan 0.000 0.435 157 Q N 0.913 120.633 119.800 -0.134 0.000 2.342 157 Q HA 0.427 4.770 4.340 0.005 0.000 0.267 157 Q C -0.900 175.013 176.000 -0.145 0.000 1.038 157 Q CA -0.288 55.339 55.803 -0.293 0.000 0.832 157 Q CB 0.730 29.114 28.738 -0.590 0.000 1.323 157 Q HN 0.591 nan 8.270 nan 0.000 0.448 158 F N 2.621 122.600 119.950 0.050 0.000 3.039 158 F HA -0.215 4.315 4.527 0.005 0.000 0.287 158 F C -0.341 175.504 175.800 0.075 0.000 0.956 158 F CA -0.498 57.537 58.000 0.057 0.000 0.971 158 F CB -0.929 38.101 39.000 0.051 0.000 0.943 158 F HN 0.401 nan 8.300 nan 0.000 0.766 159 I N 1.317 122.028 120.570 0.234 0.000 2.337 159 I HA 0.124 4.297 4.170 0.005 0.000 0.291 159 I C 1.042 177.265 176.117 0.176 0.000 1.046 159 I CA -0.222 61.195 61.300 0.195 0.000 1.324 159 I CB 0.707 38.808 38.000 0.168 0.000 1.409 159 I HN 0.130 nan 8.210 nan 0.000 0.494 160 T N 3.029 117.686 114.554 0.172 0.000 2.907 160 T HA 0.286 4.639 4.350 0.005 0.000 0.298 160 T C 0.511 175.279 174.700 0.114 0.000 1.017 160 T CA -0.226 61.958 62.100 0.139 0.000 1.118 160 T CB 1.160 70.109 68.868 0.135 0.000 0.948 160 T HN 0.529 nan 8.240 nan 0.000 0.531 161 Q N 0.506 120.355 119.800 0.081 0.000 2.465 161 Q HA -0.158 4.185 4.340 0.005 0.000 0.248 161 Q C 1.426 177.414 176.000 -0.020 0.000 0.819 161 Q CA 1.224 57.029 55.803 0.002 0.000 1.219 161 Q CB -1.898 26.856 28.738 0.026 0.000 1.472 161 Q HN 1.095 nan 8.270 nan 0.000 0.630 162 G N -0.407 108.434 108.800 0.069 0.000 2.440 162 G HA2 -0.261 3.702 3.960 0.005 0.000 0.218 162 G HA3 -0.261 3.702 3.960 0.005 0.000 0.218 162 G C 1.253 176.277 174.900 0.206 0.000 1.154 162 G CA 1.184 46.382 45.100 0.164 0.000 0.767 162 G HN 0.686 nan 8.290 nan 0.000 0.552 163 S N -0.329 115.437 115.700 0.110 0.000 2.503 163 S HA 0.104 4.576 4.470 0.005 0.000 0.215 163 S C 1.864 176.521 174.600 0.096 0.000 1.003 163 S CA 0.893 59.166 58.200 0.122 0.000 0.910 163 S CB 0.455 63.707 63.200 0.086 0.000 0.790 163 S HN 0.699 nan 8.310 nan 0.000 0.514 164 V N -1.579 118.332 119.914 -0.005 0.000 3.578 164 V HA 0.693 4.815 4.120 0.005 0.000 0.290 164 V C 0.776 176.899 176.094 0.049 0.000 1.376 164 V CA -0.344 61.965 62.300 0.016 0.000 1.083 164 V CB -0.762 30.864 31.823 -0.329 0.000 0.911 164 V HN 0.538 nan 8.190 nan 0.000 0.433 165 A N 0.874 123.653 122.820 -0.068 0.000 2.445 165 A HA 0.642 4.965 4.320 0.005 0.000 0.242 165 A C 1.453 178.995 177.584 -0.069 0.000 1.075 165 A CA 0.495 52.393 52.037 -0.232 0.000 0.777 165 A CB 0.645 19.133 19.000 -0.853 0.000 1.013 165 A HN 0.653 nan 8.150 nan 0.000 0.493 166 G N 0.180 108.981 108.800 0.002 0.000 2.673 166 G HA2 0.388 4.351 3.960 0.005 0.000 0.208 166 G HA3 0.388 4.351 3.960 0.005 0.000 0.208 166 G C 0.064 175.101 174.900 0.227 0.000 1.128 166 G CA 0.525 45.733 45.100 0.180 0.000 0.805 166 G HN 0.660 nan 8.290 nan 0.000 0.526 167 V N 0.611 120.515 119.914 -0.018 0.000 2.540 167 V HA 0.569 4.691 4.120 0.005 0.000 0.302 167 V C -1.429 174.403 176.094 -0.437 0.000 1.035 167 V CA -0.975 61.226 62.300 -0.165 0.000 0.873 167 V CB 1.479 33.191 31.823 -0.186 0.000 0.992 167 V HN 0.221 nan 8.190 nan 0.000 0.428 168 Y N 2.478 122.425 120.300 -0.588 0.000 2.409 168 Y HA 0.674 5.227 4.550 0.005 0.000 0.343 168 Y C -0.134 175.312 175.900 -0.758 0.000 0.973 168 Y CA -0.860 56.840 58.100 -0.667 0.000 1.064 168 Y CB 2.330 40.237 38.460 -0.920 0.000 1.207 168 Y HN 0.345 nan 8.280 nan 0.000 0.452 169 V N 4.885 124.665 119.914 -0.223 0.000 2.378 169 V HA 0.516 4.639 4.120 0.005 0.000 0.288 169 V C -0.756 175.287 176.094 -0.085 0.000 1.016 169 V CA -0.768 61.435 62.300 -0.161 0.000 0.840 169 V CB 1.363 33.176 31.823 -0.018 0.000 0.994 169 V HN 0.527 nan 8.190 nan 0.000 0.431 170 V N 5.888 125.811 119.914 0.016 0.000 2.604 170 V HA 0.564 4.686 4.120 0.005 0.000 0.305 170 V C -0.231 175.888 176.094 0.041 0.000 1.043 170 V CA -0.710 61.608 62.300 0.031 0.000 0.888 170 V CB 2.024 33.958 31.823 0.185 0.000 0.995 170 V HN 0.765 nan 8.190 nan 0.000 0.429 171 M N 3.822 123.382 119.600 -0.067 0.000 2.209 171 M HA 0.791 5.273 4.480 0.005 0.000 0.355 171 M C -0.084 176.232 176.300 0.028 0.000 1.171 171 M CA -0.151 55.134 55.300 -0.025 0.000 1.069 171 M CB 1.289 33.828 32.600 -0.101 0.000 1.622 171 M HN 0.873 nan 8.290 nan 0.000 0.459 172 A N 2.752 125.629 122.820 0.096 0.000 2.572 172 A HA 0.785 5.108 4.320 0.005 0.000 0.295 172 A C -0.977 176.645 177.584 0.063 0.000 1.072 172 A CA -0.941 51.134 52.037 0.063 0.000 0.691 172 A CB 1.374 20.392 19.000 0.030 0.000 1.291 172 A HN 0.754 nan 8.150 nan 0.000 0.404 173 R N 0.799 121.310 120.500 0.019 0.000 2.267 173 R HA 0.371 4.713 4.340 0.005 0.000 0.319 173 R C 0.751 177.081 176.300 0.049 0.000 1.067 173 R CA 0.740 56.848 56.100 0.015 0.000 0.936 173 R CB 0.427 30.720 30.300 -0.012 0.000 1.006 173 R HN 0.851 nan 8.270 nan 0.000 0.452 174 T N -0.720 113.874 114.554 0.067 0.000 2.990 174 T HA 0.194 4.547 4.350 0.005 0.000 0.249 174 T C -0.319 174.467 174.700 0.143 0.000 1.039 174 T CA -0.019 62.166 62.100 0.142 0.000 1.036 174 T CB 0.301 69.242 68.868 0.121 0.000 0.994 174 T HN 0.591 nan 8.240 nan 0.000 0.489 175 D N 1.658 122.105 120.400 0.079 0.000 2.756 175 D HA 0.462 5.105 4.640 0.005 0.000 0.226 175 D C -2.962 173.350 176.300 0.019 0.000 1.186 175 D CA -1.677 52.359 54.000 0.061 0.000 0.845 175 D CB 2.037 42.876 40.800 0.064 0.000 1.610 175 D HN -0.001 nan 8.370 nan 0.000 0.465 176 P HA 0.206 nan 4.420 nan 0.000 0.271 176 P C -2.535 174.746 177.300 -0.032 0.000 1.218 176 P CA -1.134 61.959 63.100 -0.013 0.000 0.780 176 P CB -0.029 31.667 31.700 -0.006 0.000 0.901 177 P HA 0.191 nan 4.420 nan 0.000 0.278 177 P C -1.706 175.554 177.300 -0.068 0.000 1.238 177 P CA -1.619 61.427 63.100 -0.090 0.000 0.794 177 P CB 0.180 31.802 31.700 -0.130 0.000 0.955 178 P HA -0.087 nan 4.420 nan 0.000 0.217 178 P C 0.430 177.703 177.300 -0.044 0.000 1.150 178 P CA 1.184 64.259 63.100 -0.043 0.000 0.832 178 P CB 0.259 31.938 31.700 -0.034 0.000 0.787 179 S N -2.683 112.977 115.700 -0.065 0.000 2.638 179 S HA 0.456 4.929 4.470 0.005 0.000 0.274 179 S C -2.434 172.121 174.600 -0.075 0.000 1.157 179 S CA -1.240 56.927 58.200 -0.055 0.000 0.826 179 S CB 1.714 64.892 63.200 -0.038 0.000 1.139 179 S HN -0.173 nan 8.310 nan 0.000 0.474 180 P HA -0.007 nan 4.420 nan 0.000 0.217 180 P C 0.542 177.802 177.300 -0.067 0.000 1.151 180 P CA 1.269 64.332 63.100 -0.062 0.000 0.828 180 P CB -0.098 31.579 31.700 -0.040 0.000 0.788 181 E N -0.349 119.824 120.200 -0.045 0.000 2.511 181 E HA 0.005 4.358 4.350 0.005 0.000 0.196 181 E C 1.271 177.853 176.600 -0.030 0.000 1.066 181 E CA 0.424 56.814 56.400 -0.016 0.000 0.871 181 E CB -0.329 29.377 29.700 0.011 0.000 0.863 181 E HN 0.271 nan 8.360 nan 0.000 0.520 182 R N 0.504 120.912 120.500 -0.154 0.000 2.662 182 R HA 0.124 4.467 4.340 0.005 0.000 0.396 182 R C 0.908 176.849 176.300 -0.597 0.000 1.096 182 R CA -0.073 55.770 56.100 -0.429 0.000 1.081 182 R CB 0.332 30.477 30.300 -0.258 0.000 1.382 182 R HN 0.097 nan 8.270 nan 0.000 0.580 183 K N 0.215 120.388 120.400 -0.379 0.000 2.442 183 K HA -0.178 4.145 4.320 0.005 0.000 0.198 183 K C 0.939 177.291 176.600 -0.414 0.000 1.044 183 K CA 1.682 57.779 56.287 -0.316 0.000 0.948 183 K CB -0.228 32.147 32.500 -0.209 0.000 0.762 183 K HN 0.432 nan 8.250 nan 0.000 0.472 184 H N -0.246 118.605 119.070 -0.365 0.000 2.546 184 H HA 0.117 4.676 4.556 0.005 0.000 0.277 184 H C 0.005 175.126 175.328 -0.346 0.000 1.004 184 H CA 0.003 55.687 56.048 -0.607 0.000 1.231 184 H CB -0.215 29.155 29.762 -0.654 0.000 1.382 184 H HN 0.228 nan 8.280 nan 0.000 0.580 185 Q N 0.379 119.917 119.800 -0.437 0.000 2.243 185 Q HA 0.395 4.738 4.340 0.005 0.000 0.252 185 Q C 0.490 176.425 176.000 -0.108 0.000 0.909 185 Q CA -0.026 55.682 55.803 -0.159 0.000 0.922 185 Q CB 1.687 30.338 28.738 -0.144 0.000 1.215 185 Q HN 0.684 nan 8.270 nan 0.000 0.427 186 G N 2.151 110.938 108.800 -0.021 0.000 2.159 186 G HA2 -0.212 3.751 3.960 0.005 0.000 0.227 186 G HA3 -0.212 3.751 3.960 0.005 0.000 0.227 186 G C -0.043 174.850 174.900 -0.011 0.000 0.986 186 G CA -0.529 44.566 45.100 -0.010 0.000 0.651 186 G HN 0.525 nan 8.290 nan 0.000 0.523 187 I N 1.602 122.163 120.570 -0.015 0.000 2.392 187 I HA 0.592 4.765 4.170 0.005 0.000 0.295 187 I C 0.273 176.384 176.117 -0.008 0.000 0.985 187 I CA -0.567 60.729 61.300 -0.007 0.000 1.221 187 I CB 1.892 39.892 38.000 0.001 0.000 1.366 187 I HN 0.100 nan 8.210 nan 0.000 0.467 188 S N 3.462 119.124 115.700 -0.062 0.000 2.634 188 S HA 0.841 5.314 4.470 0.005 0.000 0.296 188 S C -0.638 173.767 174.600 -0.326 0.000 1.104 188 S CA -0.744 57.313 58.200 -0.238 0.000 0.920 188 S CB 2.109 65.040 63.200 -0.449 0.000 1.111 188 S HN 0.702 nan 8.310 nan 0.000 0.493 189 A N 0.999 123.507 122.820 -0.519 0.000 2.340 189 A HA 0.887 5.210 4.320 0.005 0.000 0.331 189 A C -1.517 175.546 177.584 -0.868 0.000 1.140 189 A CA -0.523 51.250 52.037 -0.440 0.000 0.801 189 A CB 0.376 19.246 19.000 -0.217 0.000 1.234 189 A HN 0.588 nan 8.150 nan 0.000 0.469 190 F N 0.625 120.474 119.950 -0.169 0.000 2.539 190 F HA 0.627 5.156 4.527 0.005 0.000 0.318 190 F C 0.460 176.241 175.800 -0.031 0.000 1.135 190 F CA -0.385 57.553 58.000 -0.103 0.000 0.915 190 F CB 2.354 41.300 39.000 -0.088 0.000 1.176 190 F HN 0.697 nan 8.300 nan 0.000 0.440 191 A N 4.385 127.229 122.820 0.041 0.000 2.303 191 A HA 0.908 5.230 4.320 0.005 0.000 0.320 191 A C -1.261 176.335 177.584 0.020 0.000 1.192 191 A CA -0.438 51.433 52.037 -0.276 0.000 0.821 191 A CB 0.333 18.926 19.000 -0.679 0.000 1.188 191 A HN 0.720 nan 8.150 nan 0.000 0.492 192 F N -0.226 119.620 119.950 -0.173 0.000 2.713 192 F HA 0.800 5.330 4.527 0.005 0.000 0.311 192 F C -1.385 174.471 175.800 0.093 0.000 1.141 192 F CA -1.853 56.198 58.000 0.086 0.000 0.939 192 F CB 0.632 39.714 39.000 0.137 0.000 1.325 192 F HN 0.351 nan 8.300 nan 0.000 0.453 193 F N 1.210 121.484 119.950 0.539 0.000 2.380 193 F HA 0.471 5.001 4.527 0.005 0.000 0.325 193 F C 1.152 177.213 175.800 0.434 0.000 1.136 193 F CA -0.508 57.732 58.000 0.400 0.000 1.171 193 F CB 0.703 39.901 39.000 0.329 0.000 1.230 193 F HN 0.591 nan 8.300 nan 0.000 0.554 194 R N 2.967 123.829 120.500 0.604 0.000 2.614 194 R HA -0.015 4.328 4.340 0.005 0.000 0.335 194 R C -2.397 174.127 176.300 0.373 0.000 0.859 194 R CA -0.910 55.487 56.100 0.495 0.000 1.123 194 R CB -0.343 30.206 30.300 0.415 0.000 0.887 194 R HN 0.237 nan 8.270 nan 0.000 0.407 195 P HA 0.013 nan 4.420 nan 0.000 0.271 195 P C -0.249 177.132 177.300 0.136 0.000 1.218 195 P CA -0.089 63.135 63.100 0.207 0.000 0.780 195 P CB 0.721 32.489 31.700 0.113 0.000 0.901 196 E N 1.022 121.288 120.200 0.109 0.000 2.358 196 E HA -0.061 4.292 4.350 0.005 0.000 0.195 196 E C 0.529 177.160 176.600 0.051 0.000 1.010 196 E CA 0.660 57.106 56.400 0.076 0.000 0.856 196 E CB 0.178 29.915 29.700 0.062 0.000 0.795 196 E HN 0.434 nan 8.360 nan 0.000 0.504 197 R N -3.123 117.404 120.500 0.044 0.000 2.712 197 R HA 0.478 4.821 4.340 0.005 0.000 0.272 197 R C 0.337 176.640 176.300 0.005 0.000 1.032 197 R CA -0.095 56.018 56.100 0.021 0.000 0.874 197 R CB 0.538 30.848 30.300 0.015 0.000 1.256 197 R HN -0.038 nan 8.270 nan 0.000 0.468 198 G N -0.177 108.617 108.800 -0.010 0.000 2.213 198 G HA2 -0.195 3.768 3.960 0.005 0.000 0.236 198 G HA3 -0.195 3.768 3.960 0.005 0.000 0.236 198 G C -0.658 174.211 174.900 -0.051 0.000 0.991 198 G CA 0.251 45.331 45.100 -0.033 0.000 0.629 198 G HN 0.762 nan 8.290 nan 0.000 0.517 199 L N 1.570 122.769 121.223 -0.039 0.000 2.415 199 L HA 0.740 5.083 4.340 0.005 0.000 0.268 199 L C -0.091 176.762 176.870 -0.028 0.000 0.984 199 L CA -0.713 54.093 54.840 -0.056 0.000 0.853 199 L CB 0.956 42.952 42.059 -0.106 0.000 1.215 199 L HN 0.364 nan 8.230 nan 0.000 0.419 200 K N 3.964 124.355 120.400 -0.015 0.000 2.203 200 K HA 0.784 5.107 4.320 0.005 0.000 0.251 200 K C -1.319 175.293 176.600 0.020 0.000 0.944 200 K CA -0.896 55.396 56.287 0.008 0.000 0.829 200 K CB 2.087 34.593 32.500 0.009 0.000 1.125 200 K HN 0.286 nan 8.250 nan 0.000 0.430 201 V N 2.061 122.000 119.914 0.042 0.000 2.644 201 V HA 0.368 4.490 4.120 0.005 0.000 0.295 201 V C 0.882 177.005 176.094 0.048 0.000 1.053 201 V CA -0.219 62.116 62.300 0.058 0.000 0.987 201 V CB 1.328 33.201 31.823 0.083 0.000 1.006 201 V HN 0.984 nan 8.190 nan 0.000 0.472 202 G N 2.421 111.250 108.800 0.048 0.000 2.543 202 G HA2 0.386 4.349 3.960 0.005 0.000 0.290 202 G HA3 0.386 4.349 3.960 0.005 0.000 0.290 202 G C -0.055 174.876 174.900 0.052 0.000 1.310 202 G CA -0.808 44.317 45.100 0.041 0.000 1.025 202 G HN 0.742 nan 8.290 nan 0.000 0.502 203 R N 0.289 120.817 120.500 0.048 0.000 2.523 203 R HA -0.015 4.328 4.340 0.005 0.000 0.281 203 R C 0.777 177.119 176.300 0.069 0.000 0.969 203 R CA 0.092 56.224 56.100 0.054 0.000 1.093 203 R CB 0.248 30.578 30.300 0.049 0.000 0.917 203 R HN 0.534 nan 8.270 nan 0.000 0.408 204 K N 3.090 123.532 120.400 0.069 0.000 2.494 204 K HA -0.088 4.235 4.320 0.005 0.000 0.273 204 K C -0.660 175.991 176.600 0.086 0.000 0.970 204 K CA 0.340 56.674 56.287 0.078 0.000 0.963 204 K CB 0.576 33.118 32.500 0.070 0.000 0.913 204 K HN 0.486 nan 8.250 nan 0.000 0.502 205 E N 3.144 123.403 120.200 0.099 0.000 2.134 205 E HA 0.103 4.456 4.350 0.005 0.000 0.278 205 E C -0.863 175.775 176.600 0.063 0.000 0.959 205 E CA -0.434 56.028 56.400 0.104 0.000 0.783 205 E CB 1.472 31.265 29.700 0.154 0.000 1.095 205 E HN 0.445 nan 8.360 nan 0.000 0.399 206 E N 2.736 122.968 120.200 0.052 0.000 2.180 206 E HA 0.167 4.519 4.350 0.005 0.000 0.283 206 E C -0.249 176.357 176.600 0.010 0.000 1.061 206 E CA -0.045 56.373 56.400 0.031 0.000 0.861 206 E CB 0.855 30.573 29.700 0.032 0.000 1.056 206 E HN 0.221 nan 8.360 nan 0.000 0.407 207 K N 1.973 122.369 120.400 -0.007 0.000 2.166 207 K HA 0.226 4.548 4.320 0.005 0.000 0.245 207 K C 1.110 177.696 176.600 -0.024 0.000 0.967 207 K CA -0.856 55.409 56.287 -0.037 0.000 0.863 207 K CB 1.669 34.131 32.500 -0.063 0.000 1.107 207 K HN 0.155 nan 8.250 nan 0.000 0.436 208 L N 0.734 121.940 121.223 -0.029 0.000 2.079 208 L HA -0.045 4.298 4.340 0.005 0.000 0.210 208 L C 0.571 177.439 176.870 -0.002 0.000 1.081 208 L CA 2.045 56.887 54.840 0.004 0.000 0.752 208 L CB -0.287 41.783 42.059 0.018 0.000 0.896 208 L HN 0.824 nan 8.230 nan 0.000 0.433 209 G N -3.178 105.599 108.800 -0.038 0.000 2.749 209 G HA2 0.420 4.383 3.960 0.005 0.000 0.300 209 G HA3 0.420 4.383 3.960 0.005 0.000 0.300 209 G C -0.551 174.321 174.900 -0.047 0.000 1.352 209 G CA -0.341 44.735 45.100 -0.040 0.000 0.789 209 G HN 0.084 nan 8.290 nan 0.000 0.509 210 L N -0.067 121.130 121.223 -0.044 0.000 3.678 210 L HA -0.269 4.074 4.340 0.005 0.000 0.425 210 L C 2.034 178.893 176.870 -0.018 0.000 1.240 210 L CA 0.403 55.222 54.840 -0.036 0.000 0.876 210 L CB -2.218 39.815 42.059 -0.045 0.000 1.766 210 L HN 0.682 nan 8.230 nan 0.000 0.917 211 T N -0.790 113.755 114.554 -0.015 0.000 2.653 211 T HA -0.274 4.079 4.350 0.005 0.000 0.268 211 T C 1.752 176.464 174.700 0.020 0.000 1.035 211 T CA 1.903 64.003 62.100 0.001 0.000 1.154 211 T CB -0.101 68.766 68.868 -0.003 0.000 0.862 211 T HN 0.695 nan 8.240 nan 0.000 0.441 212 A N 0.901 123.724 122.820 0.006 0.000 2.235 212 A HA 0.309 4.632 4.320 0.005 0.000 0.208 212 A C 1.367 178.982 177.584 0.051 0.000 1.172 212 A CA 0.005 52.050 52.037 0.014 0.000 0.786 212 A CB -0.222 18.746 19.000 -0.055 0.000 0.804 212 A HN 0.352 nan 8.150 nan 0.000 0.479 213 S N 0.558 116.292 115.700 0.057 0.000 2.489 213 S HA 0.287 4.759 4.470 0.005 0.000 0.277 213 S C -0.494 174.198 174.600 0.153 0.000 1.230 213 S CA -0.616 57.647 58.200 0.104 0.000 1.053 213 S CB 0.402 63.632 63.200 0.050 0.000 0.955 213 S HN 0.417 nan 8.310 nan 0.000 0.488 214 D N 3.650 124.186 120.400 0.228 0.000 2.338 214 D HA 0.270 4.913 4.640 0.005 0.000 0.255 214 D C -0.682 175.681 176.300 0.105 0.000 1.237 214 D CA 0.355 54.429 54.000 0.125 0.000 0.883 214 D CB 0.548 41.334 40.800 -0.024 0.000 1.087 214 D HN 0.374 nan 8.370 nan 0.000 0.485 215 T N 2.803 117.420 114.554 0.104 0.000 2.840 215 T HA 0.743 5.096 4.350 0.005 0.000 0.287 215 T C -0.796 173.994 174.700 0.149 0.000 0.991 215 T CA -0.585 61.592 62.100 0.129 0.000 0.964 215 T CB 1.439 70.370 68.868 0.106 0.000 0.954 215 T HN 0.479 nan 8.240 nan 0.000 0.438 216 A N 2.765 125.684 122.820 0.166 0.000 2.594 216 A HA 0.787 5.110 4.320 0.005 0.000 0.291 216 A C -1.090 176.577 177.584 0.139 0.000 1.105 216 A CA -0.860 51.267 52.037 0.151 0.000 0.694 216 A CB 1.687 20.761 19.000 0.124 0.000 1.291 216 A HN 0.673 nan 8.150 nan 0.000 0.410 217 Q N 0.628 120.487 119.800 0.098 0.000 2.243 217 Q HA 0.640 4.983 4.340 0.005 0.000 0.252 217 Q C -1.598 174.431 176.000 0.049 0.000 0.909 217 Q CA -0.334 55.495 55.803 0.043 0.000 0.922 217 Q CB 0.711 29.456 28.738 0.011 0.000 1.215 217 Q HN 0.655 nan 8.270 nan 0.000 0.427 218 L N 5.494 126.737 121.223 0.035 0.000 2.313 218 L HA 0.538 4.881 4.340 0.005 0.000 0.283 218 L C -0.574 176.295 176.870 -0.002 0.000 1.013 218 L CA -0.726 54.133 54.840 0.032 0.000 0.816 218 L CB 1.563 43.656 42.059 0.057 0.000 1.236 218 L HN 0.625 nan 8.230 nan 0.000 0.419 219 I N 4.710 125.274 120.570 -0.010 0.000 2.382 219 I HA 0.332 4.505 4.170 0.005 0.000 0.285 219 I C -0.429 175.668 176.117 -0.034 0.000 1.007 219 I CA -0.438 60.849 61.300 -0.022 0.000 1.142 219 I CB 1.614 39.604 38.000 -0.016 0.000 1.289 219 I HN 0.379 nan 8.210 nan 0.000 0.453 220 L N 6.823 128.019 121.223 -0.045 0.000 2.265 220 L HA 0.422 4.764 4.340 0.005 0.000 0.288 220 L C -0.153 176.681 176.870 -0.059 0.000 1.058 220 L CA -0.364 54.437 54.840 -0.065 0.000 0.809 220 L CB 0.568 42.576 42.059 -0.085 0.000 1.179 220 L HN 0.588 nan 8.230 nan 0.000 0.429 221 E N 3.511 123.679 120.200 -0.054 0.000 2.149 221 E HA 0.140 4.493 4.350 0.005 0.000 0.255 221 E C -0.911 175.665 176.600 -0.040 0.000 0.888 221 E CA -0.564 55.812 56.400 -0.040 0.000 0.742 221 E CB 0.906 30.590 29.700 -0.027 0.000 1.164 221 E HN 0.476 nan 8.360 nan 0.000 0.422 222 D N 1.999 122.375 120.400 -0.041 0.000 2.702 222 D HA -0.211 4.431 4.640 0.005 0.000 0.233 222 D C -0.375 175.911 176.300 -0.023 0.000 1.164 222 D CA 0.646 54.630 54.000 -0.026 0.000 0.638 222 D CB -0.637 40.158 40.800 -0.008 0.000 1.041 222 D HN 0.271 nan 8.370 nan 0.000 0.422 223 L N 0.665 121.842 121.223 -0.076 0.000 2.418 223 L HA 0.316 4.659 4.340 0.005 0.000 0.274 223 L C -0.413 176.387 176.870 -0.117 0.000 1.135 223 L CA -0.203 54.570 54.840 -0.112 0.000 0.870 223 L CB 0.222 42.150 42.059 -0.218 0.000 1.154 223 L HN 0.034 nan 8.230 nan 0.000 0.462 224 F N 6.846 126.700 119.950 -0.160 0.000 2.404 224 F HA 0.620 5.150 4.527 0.005 0.000 0.345 224 F C -0.393 175.317 175.800 -0.149 0.000 1.110 224 F CA -0.432 57.494 58.000 -0.123 0.000 1.130 224 F CB 1.172 40.133 39.000 -0.066 0.000 1.129 224 F HN 0.436 nan 8.300 nan 0.000 0.500 225 V N 4.955 124.305 119.914 -0.940 0.000 2.789 225 V HA 0.707 4.830 4.120 0.005 0.000 0.311 225 V C -2.797 172.888 176.094 -0.682 0.000 1.073 225 V CA -2.382 59.574 62.300 -0.573 0.000 0.921 225 V CB 1.575 33.138 31.823 -0.433 0.000 1.009 225 V HN 0.682 nan 8.190 nan 0.000 0.426 226 P HA 0.203 nan 4.420 nan 0.000 0.272 226 P C 0.470 177.873 177.300 0.172 0.000 1.240 226 P CA 0.074 63.202 63.100 0.047 0.000 0.791 226 P CB 0.903 32.733 31.700 0.216 0.000 0.978 227 E N 0.934 121.245 120.200 0.185 0.000 2.209 227 E HA -0.200 4.153 4.350 0.005 0.000 0.196 227 E C 1.285 178.061 176.600 0.294 0.000 0.993 227 E CA 1.530 58.092 56.400 0.268 0.000 0.819 227 E CB -0.251 29.539 29.700 0.150 0.000 0.745 227 E HN 0.526 nan 8.360 nan 0.000 0.477 228 E N 0.422 120.758 120.200 0.227 0.000 2.478 228 E HA -0.010 4.343 4.350 0.005 0.000 0.198 228 E C 1.657 178.401 176.600 0.239 0.000 1.046 228 E CA 0.655 57.177 56.400 0.204 0.000 0.870 228 E CB -0.137 29.666 29.700 0.172 0.000 0.818 228 E HN 0.266 nan 8.360 nan 0.000 0.527 229 A N 0.480 123.470 122.820 0.283 0.000 1.968 229 A HA -0.025 4.298 4.320 0.005 0.000 0.217 229 A C 1.054 178.741 177.584 0.171 0.000 1.169 229 A CA -0.001 52.219 52.037 0.305 0.000 0.638 229 A CB -0.328 18.878 19.000 0.343 0.000 0.812 229 A HN 0.281 nan 8.150 nan 0.000 0.446 230 L N 0.604 121.890 121.223 0.106 0.000 2.628 230 L HA 0.220 4.562 4.340 0.005 0.000 0.274 230 L C -0.326 176.422 176.870 -0.202 0.000 1.209 230 L CA 0.321 55.006 54.840 -0.258 0.000 0.930 230 L CB 0.258 42.277 42.059 -0.067 0.000 1.183 230 L HN 0.310 nan 8.230 nan 0.000 0.492 231 L N 6.921 127.930 121.223 -0.356 0.000 2.298 231 L HA 0.832 5.175 4.340 0.005 0.000 0.284 231 L C 0.308 177.068 176.870 -0.183 0.000 1.013 231 L CA 0.868 55.565 54.840 -0.237 0.000 0.824 231 L CB 0.612 42.466 42.059 -0.341 0.000 1.221 231 L HN 0.906 nan 8.230 nan 0.000 0.418 232 G N 3.785 112.538 108.800 -0.078 0.000 2.760 232 G HA2 -0.171 3.792 3.960 0.005 0.000 0.246 232 G HA3 -0.171 3.792 3.960 0.005 0.000 0.246 232 G C -0.622 174.259 174.900 -0.032 0.000 1.359 232 G CA -0.403 44.685 45.100 -0.020 0.000 0.861 232 G HN 0.767 nan 8.290 nan 0.000 0.541 233 E N 0.108 120.313 120.200 0.008 0.000 2.373 233 E HA 0.281 4.634 4.350 0.005 0.000 0.267 233 E C 1.079 177.680 176.600 0.001 0.000 1.032 233 E CA -0.453 55.958 56.400 0.018 0.000 0.889 233 E CB 0.791 30.517 29.700 0.042 0.000 0.984 233 E HN 0.602 nan 8.360 nan 0.000 0.425 234 R N 1.259 121.766 120.500 0.012 0.000 2.522 234 R HA 0.025 4.368 4.340 0.005 0.000 0.284 234 R C 0.837 177.161 176.300 0.040 0.000 1.032 234 R CA 1.206 57.309 56.100 0.006 0.000 1.049 234 R CB -0.050 30.310 30.300 0.101 0.000 0.956 234 R HN 0.823 nan 8.270 nan 0.000 0.422 235 G N 3.476 112.287 108.800 0.019 0.000 2.184 235 G HA2 -0.310 3.653 3.960 0.005 0.000 0.264 235 G HA3 -0.310 3.653 3.960 0.005 0.000 0.264 235 G C 0.400 175.372 174.900 0.119 0.000 0.975 235 G CA 0.644 45.779 45.100 0.059 0.000 0.642 235 G HN 0.657 nan 8.290 nan 0.000 0.536 236 K N 0.162 120.651 120.400 0.148 0.000 2.646 236 K HA 0.342 4.665 4.320 0.005 0.000 0.206 236 K C 2.060 178.822 176.600 0.269 0.000 1.069 236 K CA 0.287 56.767 56.287 0.322 0.000 1.067 236 K CB 0.571 33.256 32.500 0.308 0.000 0.807 236 K HN 0.241 nan 8.250 nan 0.000 0.482 237 G N 0.551 109.430 108.800 0.132 0.000 2.422 237 G HA2 -0.241 3.722 3.960 0.005 0.000 0.218 237 G HA3 -0.241 3.722 3.960 0.005 0.000 0.218 237 G C 1.147 176.126 174.900 0.131 0.000 1.140 237 G CA 0.296 45.464 45.100 0.112 0.000 0.775 237 G HN 0.302 nan 8.290 nan 0.000 0.545 238 F N 0.218 120.122 119.950 -0.076 0.000 2.216 238 F HA -0.036 4.493 4.527 0.004 0.000 0.300 238 F C 2.405 178.111 175.800 -0.157 0.000 1.085 238 F CA 1.008 58.917 58.000 -0.153 0.000 1.326 238 F CB 0.091 38.942 39.000 -0.248 0.000 1.027 238 F HN 0.171 nan 8.300 nan 0.000 0.497 239 Y N 0.480 120.828 120.300 0.081 0.000 2.224 239 Y HA -0.260 4.292 4.550 0.004 0.000 0.289 239 Y C 2.317 178.143 175.900 -0.123 0.000 1.146 239 Y CA 1.548 59.628 58.100 -0.033 0.000 1.182 239 Y CB -0.964 37.513 38.460 0.027 0.000 0.983 239 Y HN 0.054 nan 8.280 nan 0.000 0.524 240 D N -0.656 119.779 120.400 0.059 0.000 2.144 240 D HA -0.136 4.507 4.640 0.005 0.000 0.200 240 D C 2.404 178.555 176.300 -0.249 0.000 0.978 240 D CA 1.029 54.983 54.000 -0.078 0.000 0.833 240 D CB -0.426 40.368 40.800 -0.009 0.000 0.961 240 D HN 0.153 nan 8.370 nan 0.000 0.470 241 V N 1.252 121.016 119.914 -0.250 0.000 2.287 241 V HA -0.244 3.879 4.120 0.005 0.000 0.248 241 V C 2.667 178.622 176.094 -0.231 0.000 1.053 241 V CA 1.237 63.428 62.300 -0.182 0.000 1.027 241 V CB -0.487 31.163 31.823 -0.288 0.000 0.646 241 V HN 0.213 nan 8.190 nan 0.000 0.447 242 L N -0.719 120.272 121.223 -0.388 0.000 2.012 242 L HA -0.223 4.120 4.340 0.005 0.000 0.210 242 L C 2.802 179.558 176.870 -0.190 0.000 1.073 242 L CA 1.819 56.484 54.840 -0.292 0.000 0.748 242 L CB -0.691 41.202 42.059 -0.277 0.000 0.891 242 L HN 0.245 nan 8.230 nan 0.000 0.431 243 R N -0.513 119.887 120.500 -0.166 0.000 2.091 243 R HA -0.136 4.207 4.340 0.005 0.000 0.238 243 R C 2.226 178.450 176.300 -0.126 0.000 1.136 243 R CA 1.328 57.345 56.100 -0.139 0.000 0.959 243 R CB -0.514 29.729 30.300 -0.096 0.000 0.856 243 R HN 0.230 nan 8.270 nan 0.000 0.437 244 V N 1.490 121.291 119.914 -0.188 0.000 2.358 244 V HA -0.205 3.918 4.120 0.005 0.000 0.246 244 V C 2.317 178.265 176.094 -0.242 0.000 1.047 244 V CA 1.503 63.651 62.300 -0.254 0.000 1.035 244 V CB -0.356 31.209 31.823 -0.429 0.000 0.658 244 V HN 0.281 nan 8.190 nan 0.000 0.452 245 L N -0.342 120.765 121.223 -0.194 0.000 2.083 245 L HA -0.172 4.171 4.340 0.005 0.000 0.209 245 L C 2.378 179.208 176.870 -0.067 0.000 1.083 245 L CA 1.377 56.138 54.840 -0.133 0.000 0.752 245 L CB -0.695 41.329 42.059 -0.058 0.000 0.899 245 L HN 0.348 nan 8.230 nan 0.000 0.433 246 D N 0.118 120.483 120.400 -0.060 0.000 2.123 246 D HA -0.160 4.483 4.640 0.005 0.000 0.196 246 D C 2.080 178.515 176.300 0.225 0.000 0.992 246 D CA 1.658 55.661 54.000 0.005 0.000 0.833 246 D CB -0.276 40.393 40.800 -0.219 0.000 0.954 246 D HN 0.371 nan 8.370 nan 0.000 0.455 247 G N 0.338 109.267 108.800 0.215 0.000 2.402 247 G HA2 -0.151 3.811 3.960 0.005 0.000 0.216 247 G HA3 -0.151 3.811 3.960 0.005 0.000 0.216 247 G C 1.715 176.642 174.900 0.046 0.000 1.162 247 G CA 1.010 46.219 45.100 0.182 0.000 0.777 247 G HN 0.392 nan 8.290 nan 0.000 0.539 248 G N 0.521 109.299 108.800 -0.037 0.000 2.422 248 G HA2 -0.179 3.784 3.960 0.005 0.000 0.218 248 G HA3 -0.179 3.784 3.960 0.005 0.000 0.218 248 G C 1.916 176.795 174.900 -0.036 0.000 1.146 248 G CA 0.742 45.800 45.100 -0.070 0.000 0.769 248 G HN 0.438 nan 8.290 nan 0.000 0.547 249 R N -0.170 120.328 120.500 -0.004 0.000 2.159 249 R HA 0.023 4.366 4.340 0.005 0.000 0.237 249 R C 2.466 178.770 176.300 0.006 0.000 1.131 249 R CA 0.948 57.054 56.100 0.010 0.000 0.982 249 R CB -0.319 30.004 30.300 0.038 0.000 0.868 249 R HN 0.419 nan 8.270 nan 0.000 0.453 250 I N -0.518 120.064 120.570 0.020 0.000 2.252 250 I HA -0.154 4.019 4.170 0.005 0.000 0.245 250 I C 2.491 178.522 176.117 -0.143 0.000 1.102 250 I CA 1.395 62.688 61.300 -0.011 0.000 1.385 250 I CB -0.596 37.409 38.000 0.009 0.000 1.064 250 I HN 0.295 nan 8.210 nan 0.000 0.414 251 G N 1.451 110.172 108.800 -0.132 0.000 2.402 251 G HA2 -0.160 3.803 3.960 0.005 0.000 0.216 251 G HA3 -0.160 3.803 3.960 0.005 0.000 0.216 251 G C 1.568 176.333 174.900 -0.225 0.000 1.162 251 G CA 0.318 45.283 45.100 -0.225 0.000 0.777 251 G HN 0.164 nan 8.290 nan 0.000 0.539 252 I N 1.900 122.388 120.570 -0.137 0.000 2.394 252 I HA -0.063 4.110 4.170 0.005 0.000 0.251 252 I C 3.130 179.174 176.117 -0.122 0.000 1.136 252 I CA 0.911 62.144 61.300 -0.113 0.000 1.425 252 I CB -1.234 36.727 38.000 -0.064 0.000 1.079 252 I HN 0.249 nan 8.210 nan 0.000 0.425 253 A N 0.938 123.686 122.820 -0.120 0.000 1.898 253 A HA -0.045 4.278 4.320 0.005 0.000 0.216 253 A C 2.582 180.044 177.584 -0.204 0.000 1.181 253 A CA 1.703 53.692 52.037 -0.081 0.000 0.620 253 A CB -0.682 18.323 19.000 0.010 0.000 0.819 253 A HN 0.381 nan 8.150 nan 0.000 0.442 254 A N -0.536 121.984 122.820 -0.500 0.000 1.933 254 A HA -0.126 4.197 4.320 0.005 0.000 0.218 254 A C 2.263 179.642 177.584 -0.341 0.000 1.175 254 A CA 1.845 53.422 52.037 -0.765 0.000 0.628 254 A CB -0.546 17.867 19.000 -0.980 0.000 0.814 254 A HN 0.634 nan 8.150 nan 0.000 0.444 255 M N -0.269 119.173 119.600 -0.263 0.000 2.086 255 M HA -0.141 4.342 4.480 0.005 0.000 0.261 255 M C 2.283 178.508 176.300 -0.125 0.000 1.067 255 M CA 1.822 57.018 55.300 -0.174 0.000 1.116 255 M CB -0.289 32.221 32.600 -0.150 0.000 1.348 255 M HN 0.407 nan 8.290 nan 0.000 0.407 256 A N -0.124 122.632 122.820 -0.106 0.000 1.883 256 A HA -0.140 4.183 4.320 0.005 0.000 0.217 256 A C 2.049 179.606 177.584 -0.047 0.000 1.186 256 A CA 2.055 54.047 52.037 -0.075 0.000 0.624 256 A CB -1.278 17.694 19.000 -0.048 0.000 0.822 256 A HN 0.441 nan 8.150 nan 0.000 0.444 257 V N 0.035 119.945 119.914 -0.007 0.000 2.332 257 V HA -0.233 3.890 4.120 0.005 0.000 0.248 257 V C 2.805 178.909 176.094 0.017 0.000 1.055 257 V CA 2.064 64.395 62.300 0.052 0.000 1.038 257 V CB -1.547 30.380 31.823 0.172 0.000 0.651 257 V HN 0.640 nan 8.190 nan 0.000 0.450 258 G N -0.351 108.439 108.800 -0.017 0.000 2.421 258 G HA2 -0.216 3.747 3.960 0.005 0.000 0.216 258 G HA3 -0.216 3.747 3.960 0.005 0.000 0.216 258 G C 1.592 176.433 174.900 -0.098 0.000 1.171 258 G CA 1.016 46.114 45.100 -0.004 0.000 0.775 258 G HN 0.474 nan 8.290 nan 0.000 0.543 259 L N 0.707 121.834 121.223 -0.160 0.000 2.056 259 L HA 0.062 4.405 4.340 0.005 0.000 0.207 259 L C 3.176 179.869 176.870 -0.294 0.000 1.078 259 L CA 0.974 55.647 54.840 -0.278 0.000 0.749 259 L CB -0.587 41.372 42.059 -0.167 0.000 0.901 259 L HN 0.317 nan 8.230 nan 0.000 0.433 260 G N -0.913 107.802 108.800 -0.142 0.000 2.418 260 G HA2 -0.323 3.639 3.960 0.005 0.000 0.217 260 G HA3 -0.323 3.639 3.960 0.005 0.000 0.217 260 G C 1.517 176.367 174.900 -0.083 0.000 1.158 260 G CA 0.651 45.701 45.100 -0.083 0.000 0.771 260 G HN 0.261 nan 8.290 nan 0.000 0.545 261 Q N 0.732 120.504 119.800 -0.047 0.000 2.084 261 Q HA 0.097 4.440 4.340 0.005 0.000 0.202 261 Q C 2.694 178.676 176.000 -0.029 0.000 0.978 261 Q CA 1.930 57.756 55.803 0.039 0.000 0.844 261 Q CB -0.623 28.202 28.738 0.145 0.000 0.898 261 Q HN 0.367 nan 8.270 nan 0.000 0.426 262 A N 0.315 122.897 122.820 -0.397 0.000 1.883 262 A HA -0.118 4.205 4.320 0.005 0.000 0.217 262 A C 2.309 179.559 177.584 -0.557 0.000 1.186 262 A CA 2.099 53.548 52.037 -0.980 0.000 0.624 262 A CB -1.317 16.637 19.000 -1.744 0.000 0.822 262 A HN 0.528 nan 8.150 nan 0.000 0.444 263 A N -0.696 121.820 122.820 -0.506 0.000 1.902 263 A HA -0.042 4.280 4.320 0.005 0.000 0.217 263 A C 2.153 179.796 177.584 0.099 0.000 1.181 263 A CA 1.807 53.837 52.037 -0.010 0.000 0.623 263 A CB -0.601 18.437 19.000 0.063 0.000 0.818 263 A HN 0.741 nan 8.150 nan 0.000 0.443 264 L N -0.049 121.199 121.223 0.042 0.000 2.056 264 L HA -0.119 4.224 4.340 0.005 0.000 0.207 264 L C 1.580 178.520 176.870 0.117 0.000 1.078 264 L CA 2.466 57.358 54.840 0.087 0.000 0.749 264 L CB -0.673 41.425 42.059 0.065 0.000 0.901 264 L HN 0.300 nan 8.230 nan 0.000 0.433 265 D N -1.475 118.992 120.400 0.112 0.000 2.117 265 D HA -0.240 4.403 4.640 0.005 0.000 0.197 265 D C 2.001 178.389 176.300 0.146 0.000 0.987 265 D CA 1.479 55.557 54.000 0.130 0.000 0.829 265 D CB -0.275 40.632 40.800 0.179 0.000 0.961 265 D HN 0.440 nan 8.370 nan 0.000 0.460 266 Y N 1.321 121.677 120.300 0.093 0.000 2.163 266 Y HA -0.112 4.441 4.550 0.004 0.000 0.288 266 Y C 2.305 178.299 175.900 0.158 0.000 1.136 266 Y CA 1.515 59.699 58.100 0.141 0.000 1.147 266 Y CB -0.359 38.216 38.460 0.192 0.000 0.987 266 Y HN -0.051 nan 8.280 nan 0.000 0.509 267 A N -0.196 122.837 122.820 0.355 0.000 1.933 267 A HA -0.142 4.181 4.320 0.005 0.000 0.218 267 A C 2.284 180.001 177.584 0.223 0.000 1.175 267 A CA 1.608 53.818 52.037 0.288 0.000 0.628 267 A CB -1.035 18.092 19.000 0.211 0.000 0.814 267 A HN 0.534 nan 8.150 nan 0.000 0.444 268 L N -0.849 120.468 121.223 0.156 0.000 1.994 268 L HA -0.201 4.141 4.340 0.005 0.000 0.208 268 L C 3.164 180.080 176.870 0.076 0.000 1.071 268 L CA 1.211 56.114 54.840 0.106 0.000 0.745 268 L CB -0.576 41.531 42.059 0.081 0.000 0.892 268 L HN 0.433 nan 8.230 nan 0.000 0.431 269 A N -0.870 121.976 122.820 0.043 0.000 1.883 269 A HA -0.313 4.010 4.320 0.005 0.000 0.217 269 A C 2.189 179.772 177.584 -0.001 0.000 1.186 269 A CA 1.858 53.886 52.037 -0.015 0.000 0.624 269 A CB -1.060 17.883 19.000 -0.096 0.000 0.822 269 A HN 0.475 nan 8.150 nan 0.000 0.444 270 Y N 0.538 120.790 120.300 -0.079 0.000 2.128 270 Y HA -0.135 4.417 4.550 0.004 0.000 0.284 270 Y C 2.691 178.598 175.900 0.011 0.000 1.154 270 Y CA 1.513 59.596 58.100 -0.028 0.000 1.149 270 Y CB -0.552 37.947 38.460 0.064 0.000 0.976 270 Y HN 0.305 nan 8.280 nan 0.000 0.505 271 A N -0.196 122.701 122.820 0.128 0.000 2.019 271 A HA -0.205 4.118 4.320 0.005 0.000 0.219 271 A C 2.238 179.805 177.584 -0.029 0.000 1.164 271 A CA 1.802 53.877 52.037 0.062 0.000 0.644 271 A CB -0.676 18.407 19.000 0.140 0.000 0.805 271 A HN 0.527 nan 8.150 nan 0.000 0.449 272 K N -0.983 119.394 120.400 -0.037 0.000 2.228 272 K HA -0.014 4.309 4.320 0.005 0.000 0.202 272 K C 1.871 178.415 176.600 -0.094 0.000 1.051 272 K CA 1.000 57.257 56.287 -0.049 0.000 0.960 272 K CB -0.226 32.256 32.500 -0.029 0.000 0.743 272 K HN 0.414 nan 8.250 nan 0.000 0.458 273 G N 0.554 109.259 108.800 -0.159 0.000 2.497 273 G HA2 -0.087 3.876 3.960 0.005 0.000 0.210 273 G HA3 -0.087 3.876 3.960 0.005 0.000 0.210 273 G C 0.297 175.050 174.900 -0.245 0.000 1.177 273 G CA -0.306 44.683 45.100 -0.185 0.000 0.822 273 G HN 0.142 nan 8.290 nan 0.000 0.550 274 R N 1.776 122.011 120.500 -0.442 0.000 2.538 274 R HA 0.255 4.598 4.340 0.005 0.000 0.282 274 R C -0.503 175.692 176.300 -0.176 0.000 1.009 274 R CA 0.360 56.207 56.100 -0.422 0.000 1.063 274 R CB -0.058 29.774 30.300 -0.779 0.000 0.945 274 R HN 0.305 nan 8.270 nan 0.000 0.414 275 E N 1.788 121.930 120.200 -0.097 0.000 2.256 275 E HA 0.721 5.074 4.350 0.005 0.000 0.267 275 E C -1.364 175.248 176.600 0.020 0.000 0.892 275 E CA -1.153 55.237 56.400 -0.016 0.000 0.775 275 E CB 2.123 31.806 29.700 -0.029 0.000 1.207 275 E HN 0.704 nan 8.360 nan 0.000 0.420 276 A N 1.563 124.456 122.820 0.121 0.000 2.520 276 A HA 0.567 4.890 4.320 0.005 0.000 0.298 276 A C -0.953 176.795 177.584 0.273 0.000 1.051 276 A CA -0.725 51.344 52.037 0.054 0.000 0.690 276 A CB 0.240 19.319 19.000 0.132 0.000 1.281 276 A HN 0.715 nan 8.150 nan 0.000 0.402 277 F N 0.646 120.677 119.950 0.135 0.000 3.091 277 F HA -0.182 4.348 4.527 0.006 0.000 0.288 277 F C 1.610 177.480 175.800 0.117 0.000 0.907 277 F CA 1.640 59.725 58.000 0.142 0.000 1.028 277 F CB -1.360 37.776 39.000 0.228 0.000 1.022 277 F HN 2.180 nan 8.300 nan 0.000 0.665 278 G N 0.123 109.007 108.800 0.140 0.000 2.143 278 G HA2 -0.262 3.701 3.960 0.005 0.000 0.248 278 G HA3 -0.262 3.701 3.960 0.005 0.000 0.248 278 G C 0.138 175.069 174.900 0.052 0.000 0.991 278 G CA 0.342 45.491 45.100 0.083 0.000 0.689 278 G HN 1.055 nan 8.290 nan 0.000 0.522 279 R N -2.222 118.315 120.500 0.061 0.000 2.712 279 R HA 0.588 4.931 4.340 0.005 0.000 0.272 279 R C -3.550 172.740 176.300 -0.017 0.000 1.032 279 R CA -2.069 54.017 56.100 -0.022 0.000 0.874 279 R CB 0.370 30.598 30.300 -0.120 0.000 1.256 279 R HN 0.005 nan 8.270 nan 0.000 0.468 280 P HA 0.055 nan 4.420 nan 0.000 0.268 280 P C 0.903 178.193 177.300 -0.017 0.000 1.204 280 P CA -0.236 62.838 63.100 -0.043 0.000 0.768 280 P CB 0.424 32.087 31.700 -0.062 0.000 0.842 281 I N 1.015 121.649 120.570 0.106 0.000 2.567 281 I HA -0.186 3.987 4.170 0.005 0.000 0.257 281 I C 1.587 177.824 176.117 0.200 0.000 1.184 281 I CA 1.421 62.904 61.300 0.305 0.000 1.451 281 I CB -0.774 37.401 38.000 0.291 0.000 1.089 281 I HN 0.176 nan 8.210 nan 0.000 0.441 282 A N 1.505 124.370 122.820 0.075 0.000 2.070 282 A HA -0.149 4.174 4.320 0.005 0.000 0.220 282 A C 2.120 179.707 177.584 0.006 0.000 1.159 282 A CA 1.421 53.494 52.037 0.061 0.000 0.656 282 A CB -0.632 18.388 19.000 0.034 0.000 0.800 282 A HN 0.645 nan 8.150 nan 0.000 0.453 283 E N -1.376 118.754 120.200 -0.117 0.000 2.511 283 E HA 0.012 4.365 4.350 0.005 0.000 0.196 283 E C -0.844 175.562 176.600 -0.323 0.000 1.066 283 E CA -0.103 56.154 56.400 -0.239 0.000 0.871 283 E CB -0.012 29.478 29.700 -0.350 0.000 0.863 283 E HN 0.622 nan 8.360 nan 0.000 0.520 284 F N 1.127 121.072 119.950 -0.008 0.000 2.410 284 F HA 0.152 4.681 4.527 0.004 0.000 0.349 284 F C 1.421 177.162 175.800 -0.100 0.000 1.117 284 F CA -0.714 57.252 58.000 -0.057 0.000 1.104 284 F CB 1.103 40.077 39.000 -0.042 0.000 1.122 284 F HN -0.155 nan 8.300 nan 0.000 0.483 285 E N 2.107 122.284 120.200 -0.039 0.000 2.204 285 E HA -0.143 4.210 4.350 0.005 0.000 0.195 285 E C 2.186 178.552 176.600 -0.390 0.000 0.990 285 E CA 0.953 57.118 56.400 -0.392 0.000 0.821 285 E CB -0.038 29.136 29.700 -0.876 0.000 0.750 285 E HN 0.996 nan 8.360 nan 0.000 0.477 286 G N 0.953 109.647 108.800 -0.177 0.000 2.462 286 G HA2 -0.209 3.754 3.960 0.005 0.000 0.220 286 G HA3 -0.209 3.754 3.960 0.005 0.000 0.220 286 G C 1.648 176.554 174.900 0.011 0.000 1.121 286 G CA 0.636 45.673 45.100 -0.105 0.000 0.758 286 G HN 0.134 nan 8.290 nan 0.000 0.559 287 V N 1.051 121.011 119.914 0.078 0.000 2.521 287 V HA -0.075 4.048 4.120 0.005 0.000 0.239 287 V C 3.131 179.318 176.094 0.155 0.000 1.053 287 V CA 1.826 64.204 62.300 0.129 0.000 1.073 287 V CB 0.010 31.936 31.823 0.172 0.000 0.746 287 V HN 0.552 nan 8.190 nan 0.000 0.476 288 S N 0.459 116.258 115.700 0.166 0.000 2.383 288 S HA -0.220 4.253 4.470 0.005 0.000 0.229 288 S C 1.981 176.783 174.600 0.337 0.000 1.030 288 S CA 1.550 59.881 58.200 0.218 0.000 1.002 288 S CB -0.740 62.588 63.200 0.214 0.000 0.829 288 S HN 0.363 nan 8.310 nan 0.000 0.467 289 F N 2.562 122.544 119.950 0.054 0.000 2.171 289 F HA 0.086 4.615 4.527 0.004 0.000 0.300 289 F C 2.422 178.247 175.800 0.043 0.000 1.090 289 F CA 0.586 58.612 58.000 0.043 0.000 1.293 289 F CB -0.748 38.275 39.000 0.038 0.000 1.013 289 F HN 0.250 nan 8.300 nan 0.000 0.486 290 K N 0.128 120.677 120.400 0.248 0.000 2.026 290 K HA -0.154 4.169 4.320 0.005 0.000 0.208 290 K C 2.108 178.782 176.600 0.124 0.000 1.048 290 K CA 1.418 57.797 56.287 0.153 0.000 0.929 290 K CB -0.571 32.004 32.500 0.126 0.000 0.713 290 K HN 0.241 nan 8.250 nan 0.000 0.439 291 L N 0.602 121.904 121.223 0.132 0.000 2.042 291 L HA -0.208 4.135 4.340 0.005 0.000 0.210 291 L C 2.636 179.555 176.870 0.082 0.000 1.076 291 L CA 1.259 56.163 54.840 0.107 0.000 0.749 291 L CB -0.671 41.455 42.059 0.111 0.000 0.893 291 L HN 0.223 nan 8.230 nan 0.000 0.432 292 A N 0.046 122.914 122.820 0.080 0.000 1.898 292 A HA -0.200 4.123 4.320 0.005 0.000 0.216 292 A C 2.188 179.782 177.584 0.016 0.000 1.181 292 A CA 1.630 53.686 52.037 0.031 0.000 0.620 292 A CB -0.400 18.592 19.000 -0.012 0.000 0.819 292 A HN 0.475 nan 8.150 nan 0.000 0.442 293 E N -0.104 120.111 120.200 0.025 0.000 2.047 293 E HA -0.068 4.284 4.350 0.005 0.000 0.191 293 E C 2.344 178.966 176.600 0.036 0.000 0.987 293 E CA 0.894 57.306 56.400 0.021 0.000 0.799 293 E CB -0.323 29.394 29.700 0.029 0.000 0.752 293 E HN 0.596 nan 8.360 nan 0.000 0.449 294 A N 1.755 124.604 122.820 0.048 0.000 1.883 294 A HA -0.157 4.166 4.320 0.005 0.000 0.217 294 A C 2.442 180.057 177.584 0.052 0.000 1.186 294 A CA 1.858 53.924 52.037 0.049 0.000 0.624 294 A CB -0.784 18.252 19.000 0.060 0.000 0.822 294 A HN 0.294 nan 8.150 nan 0.000 0.444 295 A N -1.097 121.753 122.820 0.050 0.000 1.902 295 A HA -0.088 4.235 4.320 0.005 0.000 0.217 295 A C 2.304 179.913 177.584 0.042 0.000 1.181 295 A CA 2.329 54.392 52.037 0.044 0.000 0.623 295 A CB -1.275 17.747 19.000 0.036 0.000 0.818 295 A HN 0.448 nan 8.150 nan 0.000 0.443 296 T N 0.059 114.636 114.554 0.039 0.000 2.746 296 T HA -0.129 4.223 4.350 0.005 0.000 0.267 296 T C 1.744 176.502 174.700 0.095 0.000 1.039 296 T CA 1.677 63.801 62.100 0.041 0.000 1.142 296 T CB -0.244 68.639 68.868 0.026 0.000 0.866 296 T HN 0.672 nan 8.240 nan 0.000 0.444 297 E N 0.710 120.986 120.200 0.126 0.000 2.107 297 E HA 0.034 4.387 4.350 0.005 0.000 0.191 297 E C 2.239 179.015 176.600 0.292 0.000 0.982 297 E CA 0.600 57.148 56.400 0.247 0.000 0.809 297 E CB -0.223 29.525 29.700 0.080 0.000 0.756 297 E HN 0.398 nan 8.360 nan 0.000 0.459 298 L N 0.886 122.200 121.223 0.152 0.000 2.083 298 L HA -0.190 4.152 4.340 0.005 0.000 0.209 298 L C 2.597 179.534 176.870 0.112 0.000 1.083 298 L CA 1.018 55.938 54.840 0.134 0.000 0.752 298 L CB -0.219 41.889 42.059 0.080 0.000 0.899 298 L HN 0.099 nan 8.230 nan 0.000 0.433 299 E N 0.589 120.829 120.200 0.067 0.000 2.077 299 E HA -0.197 4.156 4.350 0.005 0.000 0.193 299 E C 2.125 178.713 176.600 -0.019 0.000 0.989 299 E CA 1.544 57.947 56.400 0.004 0.000 0.800 299 E CB -0.117 29.568 29.700 -0.025 0.000 0.746 299 E HN 0.354 nan 8.360 nan 0.000 0.452 300 A N 0.746 123.573 122.820 0.011 0.000 1.902 300 A HA -0.063 4.259 4.320 0.005 0.000 0.217 300 A C 2.435 179.911 177.584 -0.179 0.000 1.181 300 A CA 2.123 54.087 52.037 -0.122 0.000 0.623 300 A CB -1.005 17.900 19.000 -0.159 0.000 0.818 300 A HN 0.384 nan 8.150 nan 0.000 0.443 301 A N -0.406 122.466 122.820 0.087 0.000 1.933 301 A HA -0.148 4.174 4.320 0.005 0.000 0.218 301 A C 2.244 179.886 177.584 0.098 0.000 1.175 301 A CA 1.696 53.856 52.037 0.205 0.000 0.628 301 A CB -0.461 18.784 19.000 0.410 0.000 0.814 301 A HN 0.565 nan 8.150 nan 0.000 0.444 302 R N -0.306 120.197 120.500 0.004 0.000 2.075 302 R HA -0.015 4.327 4.340 0.005 0.000 0.232 302 R C 1.916 177.944 176.300 -0.454 0.000 1.126 302 R CA 1.311 57.257 56.100 -0.256 0.000 0.963 302 R CB -0.370 29.821 30.300 -0.181 0.000 0.858 302 R HN 0.518 nan 8.270 nan 0.000 0.435 303 L N 0.614 121.715 121.223 -0.203 0.000 2.046 303 L HA -0.198 4.145 4.340 0.005 0.000 0.208 303 L C 2.427 179.277 176.870 -0.032 0.000 1.077 303 L CA 1.143 55.936 54.840 -0.078 0.000 0.747 303 L CB -0.416 41.633 42.059 -0.016 0.000 0.896 303 L HN 0.273 nan 8.230 nan 0.000 0.432 304 L N -0.860 120.317 121.223 -0.077 0.000 2.046 304 L HA -0.258 4.085 4.340 0.005 0.000 0.208 304 L C 2.756 179.677 176.870 0.086 0.000 1.077 304 L CA 1.442 56.272 54.840 -0.016 0.000 0.747 304 L CB -0.694 41.323 42.059 -0.070 0.000 0.896 304 L HN 0.356 nan 8.230 nan 0.000 0.432 305 Y N -0.815 119.510 120.300 0.041 0.000 2.314 305 Y HA -0.065 4.487 4.550 0.004 0.000 0.293 305 Y C 2.070 177.994 175.900 0.040 0.000 1.129 305 Y CA 0.707 58.828 58.100 0.035 0.000 1.201 305 Y CB -0.920 37.545 38.460 0.009 0.000 0.999 305 Y HN -0.022 nan 8.280 nan 0.000 0.541 306 L N 0.772 121.871 121.223 -0.207 0.000 2.056 306 L HA -0.157 4.186 4.340 0.005 0.000 0.207 306 L C 2.784 179.790 176.870 0.227 0.000 1.078 306 L CA 1.946 56.717 54.840 -0.115 0.000 0.749 306 L CB -0.543 41.248 42.059 -0.448 0.000 0.901 306 L HN 0.237 nan 8.230 nan 0.000 0.433 307 K N 0.580 121.176 120.400 0.326 0.000 2.026 307 K HA -0.205 4.118 4.320 0.005 0.000 0.208 307 K C 2.136 178.845 176.600 0.181 0.000 1.048 307 K CA 1.486 57.954 56.287 0.302 0.000 0.929 307 K CB -0.119 32.473 32.500 0.153 0.000 0.713 307 K HN 0.243 nan 8.250 nan 0.000 0.439 308 A N 1.089 124.003 122.820 0.157 0.000 1.902 308 A HA -0.095 4.228 4.320 0.005 0.000 0.217 308 A C 2.352 179.948 177.584 0.021 0.000 1.181 308 A CA 1.878 53.995 52.037 0.132 0.000 0.623 308 A CB -0.834 18.268 19.000 0.170 0.000 0.818 308 A HN 0.522 nan 8.150 nan 0.000 0.443 309 A N -0.435 122.419 122.820 0.058 0.000 1.902 309 A HA -0.171 4.151 4.320 0.005 0.000 0.217 309 A C 1.983 179.549 177.584 -0.029 0.000 1.181 309 A CA 1.672 53.700 52.037 -0.016 0.000 0.623 309 A CB -0.464 18.584 19.000 0.080 0.000 0.818 309 A HN 0.504 nan 8.150 nan 0.000 0.443 310 E N -0.004 120.248 120.200 0.086 0.000 2.058 310 E HA -0.175 4.177 4.350 0.005 0.000 0.194 310 E C 2.081 178.705 176.600 0.040 0.000 0.997 310 E CA 1.200 57.672 56.400 0.119 0.000 0.801 310 E CB -0.435 29.434 29.700 0.282 0.000 0.746 310 E HN 0.676 nan 8.360 nan 0.000 0.450 311 L N 0.759 122.001 121.223 0.032 0.000 2.079 311 L HA -0.205 4.138 4.340 0.005 0.000 0.210 311 L C 2.702 179.558 176.870 -0.024 0.000 1.081 311 L CA 1.310 56.175 54.840 0.042 0.000 0.752 311 L CB -0.362 41.772 42.059 0.125 0.000 0.896 311 L HN 0.085 nan 8.230 nan 0.000 0.433 312 K N 0.043 120.272 120.400 -0.285 0.000 2.025 312 K HA -0.178 4.145 4.320 0.005 0.000 0.207 312 K C 1.665 178.151 176.600 -0.191 0.000 1.049 312 K CA 1.565 57.540 56.287 -0.519 0.000 0.933 312 K CB 0.036 31.879 32.500 -1.095 0.000 0.714 312 K HN 0.162 nan 8.250 nan 0.000 0.438 313 D N 0.410 120.731 120.400 -0.131 0.000 2.218 313 D HA -0.116 4.526 4.640 0.005 0.000 0.204 313 D C 1.289 177.580 176.300 -0.015 0.000 0.976 313 D CA 1.177 55.145 54.000 -0.054 0.000 0.853 313 D CB -0.000 40.786 40.800 -0.022 0.000 0.939 313 D HN 0.371 nan 8.370 nan 0.000 0.481 314 A N -0.283 122.536 122.820 -0.002 0.000 2.278 314 A HA 0.411 4.734 4.320 0.005 0.000 0.212 314 A C 1.698 179.301 177.584 0.030 0.000 1.213 314 A CA 0.808 52.857 52.037 0.019 0.000 0.840 314 A CB -0.373 18.643 19.000 0.026 0.000 0.866 314 A HN 0.200 nan 8.150 nan 0.000 0.489 315 G N -0.326 108.495 108.800 0.035 0.000 2.203 315 G HA2 -0.293 3.669 3.960 0.005 0.000 0.263 315 G HA3 -0.293 3.669 3.960 0.005 0.000 0.263 315 G C 0.273 175.228 174.900 0.092 0.000 1.012 315 G CA 0.656 45.793 45.100 0.062 0.000 0.749 315 G HN 0.687 nan 8.290 nan 0.000 0.512 316 R N 0.458 121.029 120.500 0.118 0.000 2.643 316 R HA 0.526 4.869 4.340 0.005 0.000 0.272 316 R C -2.221 174.220 176.300 0.236 0.000 0.995 316 R CA -1.938 54.240 56.100 0.130 0.000 1.032 316 R CB 1.229 31.584 30.300 0.092 0.000 1.126 316 R HN 0.101 nan 8.270 nan 0.000 0.505 317 P HA -0.032 nan 4.420 nan 0.000 0.268 317 P C -0.668 176.717 177.300 0.141 0.000 1.204 317 P CA 0.403 63.538 63.100 0.060 0.000 0.768 317 P CB 0.219 31.909 31.700 -0.016 0.000 0.842 318 F N -1.277 118.675 119.950 0.003 0.000 2.856 318 F HA 0.306 4.836 4.527 0.004 0.000 0.333 318 F C 1.187 176.992 175.800 0.007 0.000 1.200 318 F CA -0.565 57.441 58.000 0.010 0.000 1.128 318 F CB -0.923 38.089 39.000 0.019 0.000 1.172 318 F HN 0.020 nan 8.300 nan 0.000 0.511 319 T N 1.482 115.808 114.554 -0.380 0.000 2.674 319 T HA -0.189 4.163 4.350 0.005 0.000 0.265 319 T C 1.943 176.596 174.700 -0.078 0.000 1.039 319 T CA 2.243 64.179 62.100 -0.273 0.000 1.150 319 T CB -0.224 68.500 68.868 -0.240 0.000 0.864 319 T HN 0.423 nan 8.240 nan 0.000 0.427 320 L N 1.487 122.686 121.223 -0.039 0.000 2.017 320 L HA -0.036 4.306 4.340 0.005 0.000 0.208 320 L C 2.174 179.070 176.870 0.043 0.000 1.073 320 L CA 1.902 56.744 54.840 0.004 0.000 0.745 320 L CB -0.721 41.341 42.059 0.004 0.000 0.894 320 L HN 0.094 nan 8.230 nan 0.000 0.432 321 E N 0.220 120.465 120.200 0.075 0.000 2.110 321 E HA -0.109 4.244 4.350 0.005 0.000 0.193 321 E C 2.194 178.877 176.600 0.138 0.000 0.988 321 E CA 1.391 57.855 56.400 0.106 0.000 0.804 321 E CB -0.559 29.223 29.700 0.135 0.000 0.745 321 E HN 0.643 nan 8.360 nan 0.000 0.458 322 A N 0.730 123.659 122.820 0.181 0.000 1.968 322 A HA 0.081 4.404 4.320 0.005 0.000 0.217 322 A C 2.303 179.956 177.584 0.115 0.000 1.169 322 A CA 1.419 53.570 52.037 0.189 0.000 0.638 322 A CB -0.556 18.615 19.000 0.285 0.000 0.812 322 A HN 0.274 nan 8.150 nan 0.000 0.446 323 A N -0.516 122.352 122.820 0.080 0.000 1.898 323 A HA -0.158 4.164 4.320 0.005 0.000 0.216 323 A C 2.111 179.743 177.584 0.079 0.000 1.181 323 A CA 1.497 53.570 52.037 0.061 0.000 0.620 323 A CB -0.493 18.529 19.000 0.036 0.000 0.819 323 A HN 0.621 nan 8.150 nan 0.000 0.442 324 Q N -0.560 119.291 119.800 0.084 0.000 2.079 324 Q HA -0.077 4.266 4.340 0.005 0.000 0.200 324 Q C 2.445 178.526 176.000 0.136 0.000 0.974 324 Q CA 1.272 57.134 55.803 0.100 0.000 0.840 324 Q CB -0.367 28.411 28.738 0.067 0.000 0.898 324 Q HN 0.674 nan 8.270 nan 0.000 0.430 325 A N 1.620 124.516 122.820 0.127 0.000 1.858 325 A HA -0.199 4.124 4.320 0.005 0.000 0.216 325 A C 2.114 179.801 177.584 0.172 0.000 1.190 325 A CA 1.395 53.527 52.037 0.158 0.000 0.617 325 A CB -0.412 18.692 19.000 0.175 0.000 0.827 325 A HN 0.056 nan 8.150 nan 0.000 0.443 326 K N -0.299 120.174 120.400 0.121 0.000 2.057 326 K HA -0.140 4.183 4.320 0.005 0.000 0.207 326 K C 1.973 178.624 176.600 0.086 0.000 1.049 326 K CA 1.734 58.070 56.287 0.081 0.000 0.931 326 K CB -0.585 31.944 32.500 0.049 0.000 0.714 326 K HN 0.393 nan 8.250 nan 0.000 0.440 327 L N 0.551 121.835 121.223 0.101 0.000 1.994 327 L HA -0.130 4.213 4.340 0.005 0.000 0.208 327 L C 2.302 179.237 176.870 0.108 0.000 1.071 327 L CA 1.729 56.622 54.840 0.088 0.000 0.745 327 L CB -0.857 41.258 42.059 0.094 0.000 0.892 327 L HN 0.166 nan 8.230 nan 0.000 0.431 328 F N 0.098 120.065 119.950 0.029 0.000 2.102 328 F HA -0.136 4.392 4.527 0.002 0.000 0.298 328 F C 2.325 178.143 175.800 0.029 0.000 1.105 328 F CA 1.727 59.745 58.000 0.030 0.000 1.239 328 F CB -0.479 38.543 39.000 0.036 0.000 0.991 328 F HN 0.197 nan 8.300 nan 0.000 0.474 329 A N -0.075 122.920 122.820 0.291 0.000 1.858 329 A HA -0.218 4.105 4.320 0.005 0.000 0.216 329 A C 2.349 179.957 177.584 0.040 0.000 1.190 329 A CA 2.325 54.473 52.037 0.184 0.000 0.617 329 A CB -1.479 17.627 19.000 0.178 0.000 0.827 329 A HN 0.514 nan 8.150 nan 0.000 0.443 330 S N -0.249 115.459 115.700 0.013 0.000 2.368 330 S HA -0.192 4.280 4.470 0.005 0.000 0.225 330 S C 1.703 176.262 174.600 -0.068 0.000 1.030 330 S CA 1.469 59.646 58.200 -0.039 0.000 0.999 330 S CB -0.461 62.716 63.200 -0.038 0.000 0.844 330 S HN 0.543 nan 8.310 nan 0.000 0.459 331 E N 2.041 122.192 120.200 -0.082 0.000 2.047 331 E HA 0.025 4.378 4.350 0.005 0.000 0.191 331 E C 2.528 179.043 176.600 -0.141 0.000 0.987 331 E CA 1.255 57.587 56.400 -0.113 0.000 0.799 331 E CB -0.799 28.815 29.700 -0.143 0.000 0.752 331 E HN 0.670 nan 8.360 nan 0.000 0.449 332 A N 1.514 124.206 122.820 -0.213 0.000 1.898 332 A HA -0.056 4.267 4.320 0.005 0.000 0.216 332 A C 2.416 179.961 177.584 -0.066 0.000 1.181 332 A CA 1.973 53.898 52.037 -0.187 0.000 0.620 332 A CB -0.534 18.323 19.000 -0.239 0.000 0.819 332 A HN 0.260 nan 8.150 nan 0.000 0.442 333 A N -0.531 122.261 122.820 -0.046 0.000 1.877 333 A HA -0.002 4.321 4.320 0.005 0.000 0.216 333 A C 2.220 179.787 177.584 -0.028 0.000 1.186 333 A CA 1.804 53.822 52.037 -0.031 0.000 0.620 333 A CB -0.931 18.042 19.000 -0.045 0.000 0.822 333 A HN 0.392 nan 8.150 nan 0.000 0.443 334 V N 0.319 120.200 119.914 -0.055 0.000 2.358 334 V HA -0.231 3.892 4.120 0.005 0.000 0.246 334 V C 2.567 178.731 176.094 0.118 0.000 1.047 334 V CA 2.399 64.670 62.300 -0.047 0.000 1.035 334 V CB -0.643 31.109 31.823 -0.119 0.000 0.658 334 V HN 0.631 nan 8.190 nan 0.000 0.452 335 K N 1.432 121.872 120.400 0.066 0.000 2.032 335 K HA -0.126 4.196 4.320 0.005 0.000 0.209 335 K C 2.082 178.739 176.600 0.094 0.000 1.048 335 K CA 1.986 58.321 56.287 0.080 0.000 0.927 335 K CB -0.882 31.626 32.500 0.012 0.000 0.712 335 K HN 0.359 nan 8.250 nan 0.000 0.441 336 A N 0.078 122.938 122.820 0.067 0.000 1.908 336 A HA -0.184 4.138 4.320 0.005 0.000 0.218 336 A C 2.571 180.223 177.584 0.113 0.000 1.181 336 A CA 1.842 53.923 52.037 0.074 0.000 0.627 336 A CB -1.195 17.834 19.000 0.048 0.000 0.818 336 A HN 0.541 nan 8.150 nan 0.000 0.445 337 C N -0.971 118.418 119.300 0.149 0.000 2.425 337 C HA -0.080 4.383 4.460 0.005 0.000 0.277 337 C C 2.449 177.604 174.990 0.276 0.000 1.280 337 C CA 1.295 60.453 59.018 0.233 0.000 1.744 337 C CB -1.221 26.685 27.740 0.276 0.000 1.989 337 C HN 0.772 nan 8.230 nan 0.000 0.491 338 D N 0.416 121.001 120.400 0.308 0.000 2.144 338 D HA -0.116 4.527 4.640 0.005 0.000 0.200 338 D C 2.131 178.462 176.300 0.051 0.000 0.978 338 D CA 1.153 55.225 54.000 0.120 0.000 0.833 338 D CB -0.119 40.753 40.800 0.120 0.000 0.961 338 D HN 0.547 nan 8.370 nan 0.000 0.470 339 E N -0.201 120.048 120.200 0.082 0.000 2.152 339 E HA -0.081 4.272 4.350 0.005 0.000 0.192 339 E C 2.088 178.731 176.600 0.071 0.000 0.983 339 E CA 0.749 57.189 56.400 0.066 0.000 0.818 339 E CB -0.081 29.665 29.700 0.077 0.000 0.758 339 E HN 0.322 nan 8.360 nan 0.000 0.467 340 A N 1.270 124.145 122.820 0.091 0.000 1.933 340 A HA -0.149 4.174 4.320 0.005 0.000 0.218 340 A C 2.143 179.751 177.584 0.041 0.000 1.175 340 A CA 0.886 52.981 52.037 0.097 0.000 0.628 340 A CB -0.478 18.604 19.000 0.137 0.000 0.814 340 A HN 0.128 nan 8.150 nan 0.000 0.444 341 I N -1.015 119.567 120.570 0.019 0.000 2.179 341 I HA -0.271 3.902 4.170 0.005 0.000 0.242 341 I C 2.781 178.876 176.117 -0.036 0.000 1.088 341 I CA 1.750 63.029 61.300 -0.035 0.000 1.357 341 I CB -0.257 37.701 38.000 -0.069 0.000 1.051 341 I HN 0.374 nan 8.210 nan 0.000 0.409 342 Q N 1.366 121.156 119.800 -0.018 0.000 2.061 342 Q HA -0.183 4.159 4.340 0.005 0.000 0.204 342 Q C 2.036 178.046 176.000 0.017 0.000 0.984 342 Q CA 1.914 57.710 55.803 -0.012 0.000 0.846 342 Q CB -0.351 28.386 28.738 -0.001 0.000 0.902 342 Q HN 0.494 nan 8.270 nan 0.000 0.421 343 I N -0.339 120.261 120.570 0.050 0.000 2.335 343 I HA -0.250 3.922 4.170 0.005 0.000 0.251 343 I C 1.347 177.530 176.117 0.111 0.000 1.129 343 I CA 0.617 61.980 61.300 0.106 0.000 1.402 343 I CB -0.115 37.972 38.000 0.144 0.000 1.069 343 I HN 0.192 nan 8.210 nan 0.000 0.424 344 L N 0.404 121.605 121.223 -0.037 0.000 2.599 344 L HA 0.160 4.503 4.340 0.005 0.000 0.230 344 L C 1.503 178.339 176.870 -0.057 0.000 1.141 344 L CA 0.911 55.600 54.840 -0.251 0.000 0.877 344 L CB -0.972 40.805 42.059 -0.471 0.000 1.009 344 L HN 0.390 nan 8.230 nan 0.000 0.447 345 G N -0.196 108.601 108.800 -0.006 0.000 2.611 345 G HA2 -0.395 3.568 3.960 0.005 0.000 0.301 345 G HA3 -0.395 3.568 3.960 0.005 0.000 0.301 345 G C 1.107 175.940 174.900 -0.111 0.000 1.233 345 G CA 0.177 45.263 45.100 -0.023 0.000 0.993 345 G HN 0.400 nan 8.290 nan 0.000 0.553 346 G N -1.355 107.317 108.800 -0.215 0.000 2.432 346 G HA2 0.015 3.978 3.960 0.005 0.000 0.219 346 G HA3 0.015 3.978 3.960 0.005 0.000 0.219 346 G C 1.542 176.225 174.900 -0.361 0.000 1.135 346 G CA 1.835 46.739 45.100 -0.326 0.000 0.767 346 G HN 0.677 nan 8.290 nan 0.000 0.550 347 Y N 0.961 121.145 120.300 -0.193 0.000 2.421 347 Y HA 0.073 4.626 4.550 0.004 0.000 0.292 347 Y C 2.862 178.544 175.900 -0.364 0.000 1.136 347 Y CA 0.407 58.265 58.100 -0.405 0.000 1.255 347 Y CB -0.492 37.437 38.460 -0.886 0.000 0.991 347 Y HN 0.194 nan 8.280 nan 0.000 0.552 348 G N -1.875 106.829 108.800 -0.159 0.000 2.598 348 G HA2 -0.266 3.696 3.960 0.005 0.000 0.215 348 G HA3 -0.266 3.696 3.960 0.005 0.000 0.215 348 G C 1.187 176.069 174.900 -0.031 0.000 1.131 348 G CA 0.326 45.351 45.100 -0.124 0.000 0.785 348 G HN 0.446 nan 8.290 nan 0.000 0.539 349 Y N 0.921 121.132 120.300 -0.149 0.000 2.482 349 Y HA 0.305 4.858 4.550 0.004 0.000 0.270 349 Y C 0.996 176.851 175.900 -0.076 0.000 1.152 349 Y CA -0.767 57.259 58.100 -0.124 0.000 1.292 349 Y CB 0.463 38.841 38.460 -0.138 0.000 1.070 349 Y HN 0.080 nan 8.280 nan 0.000 0.528 350 V N -1.931 117.980 119.914 -0.005 0.000 2.547 350 V HA 0.345 4.468 4.120 0.005 0.000 0.299 350 V C 0.705 176.808 176.094 0.014 0.000 1.040 350 V CA -1.070 61.238 62.300 0.013 0.000 0.913 350 V CB 1.950 33.858 31.823 0.140 0.000 0.992 350 V HN 0.047 nan 8.190 nan 0.000 0.449 351 K N 0.928 121.297 120.400 -0.052 0.000 2.515 351 K HA -0.039 4.284 4.320 0.005 0.000 0.196 351 K C 0.924 177.473 176.600 -0.085 0.000 1.038 351 K CA 0.936 57.174 56.287 -0.083 0.000 0.967 351 K CB -0.027 32.416 32.500 -0.095 0.000 0.780 351 K HN 0.752 nan 8.250 nan 0.000 0.483 352 D N 0.033 120.402 120.400 -0.052 0.000 2.219 352 D HA -0.095 4.548 4.640 0.005 0.000 0.205 352 D C 0.097 176.146 176.300 -0.419 0.000 0.970 352 D CA 1.187 55.059 54.000 -0.214 0.000 0.851 352 D CB 0.111 40.767 40.800 -0.239 0.000 0.943 352 D HN 0.161 nan 8.370 nan 0.000 0.488 353 Y N -0.310 119.916 120.300 -0.123 0.000 2.457 353 Y HA 0.248 4.801 4.550 0.005 0.000 0.333 353 Y C -1.381 174.279 175.900 -0.399 0.000 1.119 353 Y CA -2.133 55.824 58.100 -0.238 0.000 1.143 353 Y CB 1.475 39.796 38.460 -0.231 0.000 1.230 353 Y HN -0.225 nan 8.280 nan 0.000 0.469 354 P HA -0.077 nan 4.420 nan 0.000 0.245 354 P C 1.119 177.743 177.300 -1.126 0.000 1.206 354 P CA 0.820 63.451 63.100 -0.783 0.000 0.781 354 P CB 0.228 31.431 31.700 -0.829 0.000 0.994 355 V N -0.040 119.414 119.914 -0.767 0.000 2.515 355 V HA -0.237 3.885 4.120 0.005 0.000 0.250 355 V C 2.392 178.373 176.094 -0.188 0.000 1.058 355 V CA 2.130 64.182 62.300 -0.413 0.000 1.064 355 V CB -1.784 29.932 31.823 -0.179 0.000 0.675 355 V HN 0.140 nan 8.190 nan 0.000 0.461 356 E N 1.563 121.647 120.200 -0.194 0.000 2.150 356 E HA -0.235 4.118 4.350 0.005 0.000 0.193 356 E C 2.326 178.914 176.600 -0.020 0.000 0.985 356 E CA 1.694 58.044 56.400 -0.083 0.000 0.814 356 E CB -0.652 28.958 29.700 -0.150 0.000 0.752 356 E HN 0.629 nan 8.360 nan 0.000 0.466 357 R N -0.593 119.810 120.500 -0.162 0.000 2.073 357 R HA -0.122 4.220 4.340 0.005 0.000 0.229 357 R C 1.690 177.993 176.300 0.006 0.000 1.120 357 R CA 1.252 57.286 56.100 -0.110 0.000 0.967 357 R CB -0.279 29.898 30.300 -0.206 0.000 0.862 357 R HN 0.219 nan 8.270 nan 0.000 0.436 358 Y N -0.665 119.614 120.300 -0.035 0.000 2.128 358 Y HA -0.279 4.274 4.550 0.005 0.000 0.284 358 Y C 2.052 177.944 175.900 -0.012 0.000 1.154 358 Y CA 1.081 59.149 58.100 -0.053 0.000 1.149 358 Y CB -1.177 37.239 38.460 -0.073 0.000 0.976 358 Y HN 0.288 nan 8.280 nan 0.000 0.505 359 W N 1.216 122.558 121.300 0.070 0.000 2.355 359 W HA -0.164 4.498 4.660 0.003 0.000 0.309 359 W C 2.430 178.945 176.519 -0.007 0.000 1.206 359 W CA 2.093 59.449 57.345 0.019 0.000 1.284 359 W CB -0.292 29.166 29.460 -0.003 0.000 1.145 359 W HN -0.134 nan 8.180 nan 0.000 0.502 360 R N 0.015 120.654 120.500 0.231 0.000 2.105 360 R HA -0.177 4.166 4.340 0.005 0.000 0.239 360 R C 1.689 177.888 176.300 -0.169 0.000 1.135 360 R CA 1.831 57.953 56.100 0.036 0.000 0.967 360 R CB -0.682 29.706 30.300 0.148 0.000 0.861 360 R HN 0.186 nan 8.270 nan 0.000 0.442 361 D N 0.426 120.766 120.400 -0.101 0.000 2.103 361 D HA -0.068 4.575 4.640 0.005 0.000 0.199 361 D C 1.835 178.028 176.300 -0.178 0.000 0.978 361 D CA 1.498 55.434 54.000 -0.108 0.000 0.829 361 D CB -0.301 40.477 40.800 -0.038 0.000 0.981 361 D HN 0.205 nan 8.370 nan 0.000 0.464 362 A N 0.768 123.460 122.820 -0.212 0.000 1.972 362 A HA -0.181 4.142 4.320 0.005 0.000 0.219 362 A C 2.113 179.487 177.584 -0.350 0.000 1.169 362 A CA 1.563 53.452 52.037 -0.246 0.000 0.635 362 A CB -0.451 18.418 19.000 -0.218 0.000 0.810 362 A HN 0.036 nan 8.150 nan 0.000 0.446 363 R N -0.434 119.716 120.500 -0.583 0.000 2.154 363 R HA -0.165 4.178 4.340 0.005 0.000 0.248 363 R C 1.757 177.851 176.300 -0.342 0.000 1.155 363 R CA 1.738 57.454 56.100 -0.639 0.000 0.979 363 R CB -0.907 28.797 30.300 -0.995 0.000 0.869 363 R HN 0.459 nan 8.270 nan 0.000 0.452 364 L N 0.451 121.517 121.223 -0.263 0.000 2.201 364 L HA -0.068 4.275 4.340 0.005 0.000 0.212 364 L C 1.883 178.676 176.870 -0.129 0.000 1.105 364 L CA 2.286 57.022 54.840 -0.173 0.000 0.775 364 L CB -0.822 41.149 42.059 -0.146 0.000 0.913 364 L HN 0.486 nan 8.230 nan 0.000 0.440 365 T N -3.614 110.858 114.554 -0.138 0.000 2.977 365 T HA -0.200 4.153 4.350 0.005 0.000 0.271 365 T C 1.863 176.517 174.700 -0.076 0.000 1.105 365 T CA 1.172 63.214 62.100 -0.098 0.000 1.116 365 T CB -0.480 68.327 68.868 -0.102 0.000 0.878 365 T HN 0.407 nan 8.240 nan 0.000 0.509 366 R N -0.231 120.214 120.500 -0.091 0.000 2.317 366 R HA 0.448 4.791 4.340 0.005 0.000 0.208 366 R C 1.572 177.849 176.300 -0.038 0.000 0.914 366 R CA 0.263 56.327 56.100 -0.060 0.000 1.060 366 R CB 0.015 30.273 30.300 -0.069 0.000 1.015 366 R HN 0.472 nan 8.270 nan 0.000 0.498 367 I N -1.248 119.295 120.570 -0.045 0.000 3.570 367 I HA 0.150 4.322 4.170 0.005 0.000 0.270 367 I C 1.345 177.464 176.117 0.003 0.000 1.162 367 I CA -0.117 61.171 61.300 -0.021 0.000 1.413 367 I CB -0.149 37.828 38.000 -0.039 0.000 1.437 367 I HN 0.015 nan 8.210 nan 0.000 0.457 368 G N 1.117 109.911 108.800 -0.010 0.000 2.554 368 G HA2 0.081 4.044 3.960 0.005 0.000 0.238 368 G HA3 0.081 4.044 3.960 0.005 0.000 0.238 368 G C 0.165 175.084 174.900 0.033 0.000 1.259 368 G CA -0.026 45.086 45.100 0.020 0.000 0.843 368 G HN 0.502 nan 8.290 nan 0.000 0.582 369 E N -0.857 119.382 120.200 0.066 0.000 2.360 369 E HA -0.172 4.181 4.350 0.005 0.000 0.238 369 E C 0.684 177.314 176.600 0.050 0.000 1.186 369 E CA 0.691 57.130 56.400 0.065 0.000 0.719 369 E CB -1.661 28.054 29.700 0.026 0.000 1.236 369 E HN 1.945 nan 8.360 nan 0.000 0.386 370 G N 0.337 109.172 108.800 0.059 0.000 3.380 370 G HA2 -0.114 3.848 3.960 0.005 0.000 0.685 370 G HA3 -0.114 3.848 3.960 0.005 0.000 0.685 370 G C 0.185 175.107 174.900 0.036 0.000 1.136 370 G CA -0.267 44.861 45.100 0.048 0.000 1.011 370 G HN 0.546 nan 8.290 nan 0.000 0.471 371 T N 0.398 114.975 114.554 0.038 0.000 2.795 371 T HA 0.476 4.829 4.350 0.005 0.000 0.314 371 T C 1.875 176.590 174.700 0.024 0.000 1.069 371 T CA 0.690 62.806 62.100 0.027 0.000 1.071 371 T CB 1.316 70.203 68.868 0.031 0.000 0.988 371 T HN 0.972 nan 8.240 nan 0.000 0.543 372 S N 1.147 116.856 115.700 0.016 0.000 2.383 372 S HA -0.131 4.341 4.470 0.005 0.000 0.229 372 S C 1.998 176.612 174.600 0.023 0.000 1.030 372 S CA 1.602 59.813 58.200 0.017 0.000 1.002 372 S CB -0.525 62.679 63.200 0.008 0.000 0.829 372 S HN 0.837 nan 8.310 nan 0.000 0.467 373 E N 1.114 121.328 120.200 0.023 0.000 2.077 373 E HA -0.062 4.291 4.350 0.005 0.000 0.193 373 E C 1.960 178.578 176.600 0.029 0.000 0.989 373 E CA 0.747 57.162 56.400 0.026 0.000 0.800 373 E CB -0.279 29.436 29.700 0.026 0.000 0.746 373 E HN 0.330 nan 8.360 nan 0.000 0.452 374 I N 0.420 121.009 120.570 0.032 0.000 2.252 374 I HA -0.201 3.971 4.170 0.005 0.000 0.245 374 I C 2.181 178.317 176.117 0.031 0.000 1.102 374 I CA 1.173 62.493 61.300 0.035 0.000 1.385 374 I CB -0.992 37.033 38.000 0.041 0.000 1.064 374 I HN 0.158 nan 8.210 nan 0.000 0.414 375 L N 0.206 121.448 121.223 0.031 0.000 2.083 375 L HA -0.222 4.121 4.340 0.005 0.000 0.209 375 L C 2.450 179.340 176.870 0.033 0.000 1.083 375 L CA 1.332 56.191 54.840 0.032 0.000 0.752 375 L CB -0.632 41.450 42.059 0.037 0.000 0.899 375 L HN 0.217 nan 8.230 nan 0.000 0.433 376 K N 0.055 120.475 120.400 0.033 0.000 2.148 376 K HA -0.119 4.204 4.320 0.005 0.000 0.204 376 K C 2.107 178.724 176.600 0.027 0.000 1.050 376 K CA 0.970 57.276 56.287 0.032 0.000 0.942 376 K CB -0.057 32.462 32.500 0.031 0.000 0.724 376 K HN 0.270 nan 8.250 nan 0.000 0.446 377 L N 0.314 121.553 121.223 0.026 0.000 2.044 377 L HA -0.163 4.179 4.340 0.005 0.000 0.205 377 L C 2.245 179.127 176.870 0.019 0.000 1.075 377 L CA 0.837 55.691 54.840 0.023 0.000 0.747 377 L CB -0.321 41.753 42.059 0.025 0.000 0.903 377 L HN -0.014 nan 8.230 nan 0.000 0.435 378 V N 0.280 120.206 119.914 0.019 0.000 2.343 378 V HA -0.308 3.814 4.120 0.005 0.000 0.247 378 V C 2.291 178.390 176.094 0.009 0.000 1.051 378 V CA 1.831 64.137 62.300 0.010 0.000 1.036 378 V CB -0.338 31.488 31.823 0.006 0.000 0.654 378 V HN 0.310 nan 8.190 nan 0.000 0.451 379 I N 0.479 121.060 120.570 0.017 0.000 2.142 379 I HA -0.229 3.944 4.170 0.005 0.000 0.240 379 I C 2.723 178.850 176.117 0.016 0.000 1.078 379 I CA 1.575 62.887 61.300 0.019 0.000 1.343 379 I CB -0.698 37.321 38.000 0.031 0.000 1.046 379 I HN 0.271 nan 8.210 nan 0.000 0.405 380 A N 0.843 123.674 122.820 0.018 0.000 1.908 380 A HA -0.279 4.044 4.320 0.005 0.000 0.218 380 A C 2.455 180.046 177.584 0.012 0.000 1.181 380 A CA 2.079 54.126 52.037 0.016 0.000 0.627 380 A CB -0.765 18.246 19.000 0.018 0.000 0.818 380 A HN 0.402 nan 8.150 nan 0.000 0.445 381 R N -0.885 119.622 120.500 0.011 0.000 2.083 381 R HA -0.160 4.183 4.340 0.005 0.000 0.237 381 R C 2.298 178.600 176.300 0.003 0.000 1.137 381 R CA 1.453 57.557 56.100 0.008 0.000 0.951 381 R CB -0.249 30.056 30.300 0.007 0.000 0.851 381 R HN 0.361 nan 8.270 nan 0.000 0.434 382 R N 0.669 121.170 120.500 0.001 0.000 2.081 382 R HA -0.108 4.235 4.340 0.005 0.000 0.235 382 R C 2.378 178.678 176.300 -0.000 0.000 1.131 382 R CA 1.216 57.313 56.100 -0.004 0.000 0.960 382 R CB -0.741 29.554 30.300 -0.008 0.000 0.856 382 R HN 0.361 nan 8.270 nan 0.000 0.436 383 L N 0.463 121.689 121.223 0.004 0.000 2.056 383 L HA -0.145 4.197 4.340 0.005 0.000 0.207 383 L C 2.486 179.358 176.870 0.004 0.000 1.078 383 L CA 1.070 55.913 54.840 0.005 0.000 0.749 383 L CB -0.486 41.579 42.059 0.009 0.000 0.901 383 L HN 0.104 nan 8.230 nan 0.000 0.433 384 L N -0.115 121.111 121.223 0.005 0.000 2.093 384 L HA -0.180 4.163 4.340 0.005 0.000 0.208 384 L C 2.674 179.546 176.870 0.004 0.000 1.085 384 L CA 1.312 56.156 54.840 0.006 0.000 0.755 384 L CB -0.545 41.518 42.059 0.007 0.000 0.904 384 L HN 0.389 nan 8.230 nan 0.000 0.435 385 E N 0.568 120.769 120.200 0.003 0.000 2.274 385 E HA -0.139 4.214 4.350 0.005 0.000 0.194 385 E C 1.984 178.584 176.600 -0.000 0.000 0.996 385 E CA 0.952 57.353 56.400 0.001 0.000 0.840 385 E CB -0.159 29.541 29.700 0.000 0.000 0.772 385 E HN 0.417 nan 8.360 nan 0.000 0.491 386 A N 1.449 124.269 122.820 -0.001 0.000 2.167 386 A HA 0.134 4.457 4.320 0.005 0.000 0.214 386 A C 1.324 178.908 177.584 -0.001 0.000 1.151 386 A CA 0.121 52.157 52.037 -0.002 0.000 0.735 386 A CB -0.050 18.948 19.000 -0.003 0.000 0.802 386 A HN 0.108 nan 8.150 nan 0.000 0.467 387 V N 0.000 119.914 119.914 0.001 0.000 2.409 387 V HA 0.000 4.123 4.120 0.005 0.000 0.244 387 V CA 0.000 62.301 62.300 0.001 0.000 1.235 387 V CB 0.000 31.825 31.823 0.002 0.000 1.184 387 V HN 0.000 nan 8.190 nan 0.000 0.556