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 2fnc_1_A DATA FIRST_RESID 6 DATA SEQUENCE KLTIWCSEKQ VDILQKLGEE FKAKYGIPVE VQYVDFGSIK SKFLTAAPQG DATA SEQUENCE QGADIIVGAH DWVGELAVNG LIEPIPNFSD LKNFYDTALK AFSYGGKLYG DATA SEQUENCE VPYAMEAVAL IYNKDYVDSV PKTMDELIEK AKQIDEEYGG EVRGFIYDVA DATA SEQUENCE NFYFSAPFIL GYGGYVFKET PQGLDVTDIG LANEGAVKGA KLIKRMIDEG DATA SEQUENCE VLTPGDNYGT MDSMFKEGLA AMIINGLWAI KSYKDAGINY GVAPIPELEP DATA SEQUENCE GVPAKPFVGV QGFMINAKSP NKVIAMEFLT NFIARKETMY KIYLADPRLP DATA SEQUENCE ARKDVLELVK DNPDVVAFTQ SASMGTPMPN VPEMAPVWSA MGDALSIIIN DATA SEQUENCE GQASVEDALK EAVEKIKAQI EKGSHHHHH 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.564 176.600 -0.061 0.000 0.988 6 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 6 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 7 L N 4.135 125.298 121.223 -0.100 0.000 2.281 7 L HA 0.452 4.811 4.340 0.032 0.000 0.285 7 L C -0.445 176.307 176.870 -0.196 0.000 1.074 7 L CA 0.534 55.256 54.840 -0.196 0.000 0.817 7 L CB 1.170 43.022 42.059 -0.345 0.000 1.168 7 L HN 0.679 nan 8.230 nan 0.000 0.434 8 T N 3.558 118.006 114.554 -0.176 0.000 2.824 8 T HA 0.751 5.121 4.350 0.032 0.000 0.280 8 T C -0.170 174.426 174.700 -0.173 0.000 0.995 8 T CA -0.616 61.407 62.100 -0.127 0.000 1.009 8 T CB 1.127 69.944 68.868 -0.086 0.000 0.955 8 T HN 0.416 nan 8.240 nan 0.000 0.452 9 I N 2.101 122.630 120.570 -0.067 0.000 2.533 9 I HA 0.420 4.609 4.170 0.032 0.000 0.290 9 I C -1.020 175.222 176.117 0.209 0.000 1.056 9 I CA -0.977 60.309 61.300 -0.023 0.000 1.057 9 I CB 2.002 40.007 38.000 0.008 0.000 1.240 9 I HN 0.546 nan 8.210 nan 0.000 0.423 10 W N 5.860 127.149 121.300 -0.019 0.000 2.433 10 W HA 0.617 5.294 4.660 0.029 0.000 0.315 10 W C -0.050 176.450 176.519 -0.032 0.000 1.087 10 W CA -1.298 56.027 57.345 -0.034 0.000 1.205 10 W CB 1.443 30.871 29.460 -0.053 0.000 1.288 10 W HN 0.620 nan 8.180 nan 0.000 0.504 11 C N 0.646 120.057 119.300 0.186 0.000 3.318 11 C HA 0.787 5.266 4.460 0.032 0.000 0.322 11 C C 0.622 175.657 174.990 0.075 0.000 1.398 11 C CA -0.917 58.168 59.018 0.112 0.000 1.339 11 C CB 1.051 28.844 27.740 0.088 0.000 1.668 11 C HN 0.756 nan 8.230 nan 0.000 0.462 12 S N 0.868 116.637 115.700 0.114 0.000 2.606 12 S HA 0.210 4.700 4.470 0.032 0.000 0.257 12 S C 1.209 175.958 174.600 0.249 0.000 1.327 12 S CA 0.847 59.142 58.200 0.158 0.000 0.984 12 S CB 0.522 63.820 63.200 0.163 0.000 0.941 12 S HN 1.140 nan 8.310 nan 0.000 0.576 13 E N 1.065 121.484 120.200 0.365 0.000 2.209 13 E HA -0.195 4.175 4.350 0.032 0.000 0.196 13 E C 1.130 177.793 176.600 0.105 0.000 0.993 13 E CA 1.083 57.618 56.400 0.226 0.000 0.819 13 E CB -0.366 29.382 29.700 0.079 0.000 0.745 13 E HN 0.633 nan 8.360 nan 0.000 0.477 14 K N 0.459 120.912 120.400 0.088 0.000 2.148 14 K HA -0.081 4.259 4.320 0.032 0.000 0.204 14 K C 1.830 178.451 176.600 0.033 0.000 1.050 14 K CA 1.148 57.466 56.287 0.051 0.000 0.942 14 K CB 0.009 32.542 32.500 0.054 0.000 0.724 14 K HN 0.262 nan 8.250 nan 0.000 0.446 15 Q N -0.173 119.651 119.800 0.039 0.000 2.319 15 Q HA 0.097 4.456 4.340 0.032 0.000 0.209 15 Q C 1.861 177.887 176.000 0.043 0.000 0.884 15 Q CA -0.040 55.766 55.803 0.005 0.000 0.938 15 Q CB 0.296 29.007 28.738 -0.045 0.000 1.098 15 Q HN -0.090 nan 8.270 nan 0.000 0.517 16 V N 1.075 121.034 119.914 0.075 0.000 2.255 16 V HA -0.316 3.824 4.120 0.032 0.000 0.247 16 V C 1.761 177.896 176.094 0.070 0.000 1.051 16 V CA 2.377 64.732 62.300 0.091 0.000 1.018 16 V CB -0.414 31.475 31.823 0.111 0.000 0.641 16 V HN 0.397 nan 8.190 nan 0.000 0.445 17 D N -0.571 119.857 120.400 0.046 0.000 2.097 17 D HA -0.178 4.481 4.640 0.032 0.000 0.195 17 D C 1.893 178.221 176.300 0.046 0.000 0.989 17 D CA 1.337 55.360 54.000 0.039 0.000 0.827 17 D CB -0.128 40.684 40.800 0.019 0.000 0.966 17 D HN 0.335 nan 8.370 nan 0.000 0.456 18 I N 0.043 120.632 120.570 0.033 0.000 2.315 18 I HA -0.100 4.089 4.170 0.032 0.000 0.248 18 I C 1.870 178.034 176.117 0.077 0.000 1.117 18 I CA 1.058 62.379 61.300 0.034 0.000 1.404 18 I CB -0.124 37.871 38.000 -0.007 0.000 1.071 18 I HN 0.130 nan 8.210 nan 0.000 0.419 19 L N -0.474 120.807 121.223 0.097 0.000 2.156 19 L HA -0.169 4.190 4.340 0.032 0.000 0.208 19 L C 2.464 179.438 176.870 0.174 0.000 1.095 19 L CA 0.941 55.882 54.840 0.170 0.000 0.770 19 L CB -0.658 41.517 42.059 0.194 0.000 0.914 19 L HN 0.279 nan 8.230 nan 0.000 0.439 20 Q N 0.773 120.649 119.800 0.126 0.000 2.079 20 Q HA -0.178 4.181 4.340 0.032 0.000 0.200 20 Q C 2.085 178.161 176.000 0.127 0.000 0.974 20 Q CA 1.663 57.534 55.803 0.114 0.000 0.840 20 Q CB 0.032 28.822 28.738 0.086 0.000 0.898 20 Q HN 0.288 nan 8.270 nan 0.000 0.430 21 K N -0.418 120.053 120.400 0.118 0.000 2.026 21 K HA -0.102 4.237 4.320 0.032 0.000 0.208 21 K C 2.058 178.766 176.600 0.181 0.000 1.048 21 K CA 1.474 57.834 56.287 0.123 0.000 0.929 21 K CB -0.248 32.307 32.500 0.091 0.000 0.713 21 K HN 0.220 nan 8.250 nan 0.000 0.439 22 L N 0.049 121.405 121.223 0.221 0.000 2.131 22 L HA -0.122 4.238 4.340 0.032 0.000 0.210 22 L C 2.515 179.669 176.870 0.472 0.000 1.092 22 L CA 1.206 56.266 54.840 0.365 0.000 0.759 22 L CB -0.820 41.417 42.059 0.297 0.000 0.903 22 L HN 0.381 nan 8.230 nan 0.000 0.435 23 G N -0.238 108.778 108.800 0.360 0.000 2.442 23 G HA2 -0.226 3.753 3.960 0.032 0.000 0.219 23 G HA3 -0.226 3.753 3.960 0.032 0.000 0.219 23 G C 1.465 176.510 174.900 0.242 0.000 1.141 23 G CA 0.489 45.768 45.100 0.298 0.000 0.763 23 G HN 0.304 nan 8.290 nan 0.000 0.554 24 E N 0.862 121.177 120.200 0.192 0.000 2.152 24 E HA -0.045 4.324 4.350 0.032 0.000 0.192 24 E C 2.355 179.042 176.600 0.145 0.000 0.983 24 E CA 0.671 57.156 56.400 0.142 0.000 0.818 24 E CB -0.325 29.439 29.700 0.107 0.000 0.758 24 E HN 0.617 nan 8.360 nan 0.000 0.467 25 E N 0.263 120.583 120.200 0.201 0.000 2.058 25 E HA -0.178 4.191 4.350 0.032 0.000 0.194 25 E C 1.895 178.561 176.600 0.110 0.000 0.997 25 E CA 0.892 57.416 56.400 0.207 0.000 0.801 25 E CB -0.290 29.631 29.700 0.369 0.000 0.746 25 E HN 0.156 nan 8.360 nan 0.000 0.450 26 F N 2.078 121.943 119.950 -0.142 0.000 2.134 26 F HA -0.180 4.360 4.527 0.022 0.000 0.299 26 F C 2.341 178.111 175.800 -0.050 0.000 1.097 26 F CA 1.609 59.390 58.000 -0.364 0.000 1.264 26 F CB 0.029 38.777 39.000 -0.420 0.000 1.001 26 F HN -0.208 nan 8.300 nan 0.000 0.479 27 K N 0.280 120.735 120.400 0.092 0.000 2.057 27 K HA -0.154 4.185 4.320 0.032 0.000 0.207 27 K C 2.212 178.789 176.600 -0.039 0.000 1.049 27 K CA 1.202 57.504 56.287 0.024 0.000 0.931 27 K CB -0.415 32.128 32.500 0.072 0.000 0.714 27 K HN 0.294 nan 8.250 nan 0.000 0.440 28 A N 1.467 124.276 122.820 -0.018 0.000 1.902 28 A HA -0.144 4.196 4.320 0.032 0.000 0.217 28 A C 1.843 179.369 177.584 -0.097 0.000 1.181 28 A CA 1.518 53.534 52.037 -0.035 0.000 0.623 28 A CB -0.231 18.770 19.000 0.002 0.000 0.818 28 A HN 0.196 nan 8.150 nan 0.000 0.443 29 K N -2.101 118.207 120.400 -0.153 0.000 2.262 29 K HA 0.114 4.453 4.320 0.032 0.000 0.200 29 K C 0.726 177.024 176.600 -0.503 0.000 1.049 29 K CA 0.937 57.050 56.287 -0.290 0.000 0.979 29 K CB -0.130 32.202 32.500 -0.282 0.000 0.773 29 K HN 0.700 nan 8.250 nan 0.000 0.474 30 Y N -0.694 119.319 120.300 -0.478 0.000 2.471 30 Y HA 0.208 4.773 4.550 0.024 0.000 0.249 30 Y C 1.156 176.873 175.900 -0.305 0.000 1.116 30 Y CA 0.198 58.006 58.100 -0.487 0.000 1.240 30 Y CB 1.118 39.010 38.460 -0.946 0.000 1.251 30 Y HN 0.202 nan 8.280 nan 0.000 0.527 31 G N 1.181 109.920 108.800 -0.102 0.000 2.153 31 G HA2 -0.249 3.731 3.960 0.032 0.000 0.252 31 G HA3 -0.249 3.731 3.960 0.032 0.000 0.252 31 G C -0.230 174.662 174.900 -0.014 0.000 0.994 31 G CA 0.192 45.263 45.100 -0.049 0.000 0.698 31 G HN 0.164 nan 8.290 nan 0.000 0.521 32 I N 1.765 122.333 120.570 -0.003 0.000 2.382 32 I HA 0.321 4.510 4.170 0.032 0.000 0.286 32 I C -2.016 174.166 176.117 0.109 0.000 1.002 32 I CA -2.748 58.593 61.300 0.069 0.000 1.135 32 I CB 1.479 39.570 38.000 0.152 0.000 1.288 32 I HN -0.104 nan 8.210 nan 0.000 0.448 33 P HA 0.191 nan 4.420 nan 0.000 0.271 33 P C -0.615 176.704 177.300 0.032 0.000 1.216 33 P CA -0.112 63.020 63.100 0.053 0.000 0.776 33 P CB 1.462 33.180 31.700 0.029 0.000 0.881 34 V N 2.961 122.891 119.914 0.027 0.000 2.540 34 V HA 0.359 4.498 4.120 0.032 0.000 0.302 34 V C 0.226 176.311 176.094 -0.016 0.000 1.035 34 V CA -0.448 61.821 62.300 -0.051 0.000 0.873 34 V CB 1.648 33.418 31.823 -0.088 0.000 0.992 34 V HN 0.576 nan 8.190 nan 0.000 0.428 35 E N 3.658 123.839 120.200 -0.031 0.000 2.182 35 E HA 0.535 4.904 4.350 0.032 0.000 0.258 35 E C -1.590 175.032 176.600 0.037 0.000 0.879 35 E CA -0.449 55.962 56.400 0.018 0.000 0.754 35 E CB 1.903 31.620 29.700 0.028 0.000 1.162 35 E HN 0.517 nan 8.360 nan 0.000 0.419 36 V N 4.134 124.087 119.914 0.064 0.000 2.407 36 V HA 0.224 4.363 4.120 0.032 0.000 0.278 36 V C -0.121 176.053 176.094 0.133 0.000 1.037 36 V CA -0.561 61.800 62.300 0.101 0.000 0.900 36 V CB 1.249 33.134 31.823 0.104 0.000 0.983 36 V HN 0.641 nan 8.190 nan 0.000 0.459 37 Q N 4.144 124.057 119.800 0.188 0.000 2.333 37 Q HA 0.337 4.696 4.340 0.032 0.000 0.268 37 Q C -0.910 175.157 176.000 0.112 0.000 1.007 37 Q CA -0.703 55.193 55.803 0.156 0.000 0.810 37 Q CB 1.156 29.996 28.738 0.170 0.000 1.264 37 Q HN 0.700 nan 8.270 nan 0.000 0.452 38 Y N 4.171 124.472 120.300 0.001 0.000 2.721 38 Y HA 0.364 4.932 4.550 0.029 0.000 0.329 38 Y C -1.243 174.586 175.900 -0.117 0.000 1.211 38 Y CA 0.369 58.452 58.100 -0.029 0.000 1.512 38 Y CB 0.408 38.853 38.460 -0.025 0.000 1.249 38 Y HN 0.432 nan 8.280 nan 0.000 0.549 39 V N 6.878 126.250 119.914 -0.903 0.000 2.638 39 V HA 0.130 4.269 4.120 0.032 0.000 0.306 39 V C -0.568 174.913 176.094 -1.022 0.000 1.052 39 V CA -1.299 60.397 62.300 -1.008 0.000 0.885 39 V CB 1.728 33.151 31.823 -0.667 0.000 0.999 39 V HN 0.824 nan 8.190 nan 0.000 0.424 40 D N 2.082 121.928 120.400 -0.924 0.000 2.533 40 D HA -0.068 4.591 4.640 0.032 0.000 0.236 40 D C 0.853 177.034 176.300 -0.199 0.000 1.137 40 D CA 0.343 54.137 54.000 -0.343 0.000 0.867 40 D CB 0.502 41.228 40.800 -0.124 0.000 1.170 40 D HN 0.441 nan 8.370 nan 0.000 0.474 41 F N 3.318 123.162 119.950 -0.177 0.000 2.126 41 F HA -0.051 4.494 4.527 0.031 0.000 0.299 41 F C 2.143 177.858 175.800 -0.141 0.000 1.096 41 F CA 2.052 59.966 58.000 -0.144 0.000 1.255 41 F CB -0.360 38.522 39.000 -0.195 0.000 0.997 41 F HN 0.486 nan 8.300 nan 0.000 0.479 42 G N -1.426 107.306 108.800 -0.113 0.000 2.586 42 G HA2 -0.135 3.844 3.960 0.032 0.000 0.215 42 G HA3 -0.135 3.844 3.960 0.032 0.000 0.215 42 G C 1.388 176.111 174.900 -0.294 0.000 1.128 42 G CA 0.908 45.886 45.100 -0.203 0.000 0.774 42 G HN 0.437 nan 8.290 nan 0.000 0.543 43 S N -0.586 114.924 115.700 -0.317 0.000 2.559 43 S HA 0.254 4.744 4.470 0.032 0.000 0.226 43 S C 1.930 176.308 174.600 -0.370 0.000 1.000 43 S CA -0.510 57.500 58.200 -0.316 0.000 0.948 43 S CB 0.268 63.303 63.200 -0.275 0.000 0.870 43 S HN 0.337 nan 8.310 nan 0.000 0.497 44 I N 1.971 122.276 120.570 -0.443 0.000 2.163 44 I HA -0.171 4.018 4.170 0.032 0.000 0.240 44 I C 2.476 178.347 176.117 -0.410 0.000 1.081 44 I CA 1.288 62.383 61.300 -0.342 0.000 1.353 44 I CB -0.171 37.697 38.000 -0.222 0.000 1.054 44 I HN 0.200 nan 8.210 nan 0.000 0.407 45 K N 1.056 120.937 120.400 -0.865 0.000 2.057 45 K HA -0.178 4.161 4.320 0.032 0.000 0.206 45 K C 2.348 178.714 176.600 -0.389 0.000 1.050 45 K CA 1.882 57.651 56.287 -0.863 0.000 0.935 45 K CB -0.042 31.594 32.500 -1.440 0.000 0.715 45 K HN 0.377 nan 8.250 nan 0.000 0.439 46 S N 0.817 116.298 115.700 -0.366 0.000 2.356 46 S HA -0.196 4.293 4.470 0.032 0.000 0.223 46 S C 2.049 176.549 174.600 -0.168 0.000 1.032 46 S CA 1.338 59.391 58.200 -0.246 0.000 1.005 46 S CB -0.380 62.686 63.200 -0.224 0.000 0.867 46 S HN 0.367 nan 8.310 nan 0.000 0.449 47 K N 0.127 120.439 120.400 -0.147 0.000 2.063 47 K HA -0.138 4.201 4.320 0.032 0.000 0.208 47 K C 1.959 178.644 176.600 0.141 0.000 1.048 47 K CA 1.526 57.772 56.287 -0.069 0.000 0.928 47 K CB -0.368 32.001 32.500 -0.218 0.000 0.713 47 K HN 0.413 nan 8.250 nan 0.000 0.442 48 F N 1.445 121.431 119.950 0.060 0.000 2.186 48 F HA -0.064 4.485 4.527 0.036 0.000 0.299 48 F C 1.703 177.460 175.800 -0.072 0.000 1.090 48 F CA 1.012 59.059 58.000 0.078 0.000 1.307 48 F CB -0.028 38.969 39.000 -0.006 0.000 1.019 48 F HN -0.036 nan 8.300 nan 0.000 0.489 49 L N -0.304 120.849 121.223 -0.117 0.000 2.083 49 L HA -0.208 4.152 4.340 0.032 0.000 0.209 49 L C 2.572 179.272 176.870 -0.283 0.000 1.083 49 L CA 1.873 56.550 54.840 -0.271 0.000 0.752 49 L CB -1.009 40.838 42.059 -0.353 0.000 0.899 49 L HN 0.312 nan 8.230 nan 0.000 0.433 50 T N -3.676 110.756 114.554 -0.204 0.000 2.978 50 T HA 0.056 4.426 4.350 0.032 0.000 0.262 50 T C 1.820 176.428 174.700 -0.153 0.000 1.063 50 T CA 0.686 62.684 62.100 -0.169 0.000 1.140 50 T CB -0.056 68.734 68.868 -0.129 0.000 0.886 50 T HN 0.251 nan 8.240 nan 0.000 0.470 51 A N 1.564 124.307 122.820 -0.129 0.000 1.903 51 A HA 0.636 4.976 4.320 0.032 0.000 0.213 51 A C 2.756 180.205 177.584 -0.225 0.000 1.185 51 A CA 1.179 53.164 52.037 -0.088 0.000 0.628 51 A CB -1.245 17.835 19.000 0.133 0.000 0.830 51 A HN 0.659 nan 8.150 nan 0.000 0.446 52 A N 0.525 123.064 122.820 -0.468 0.000 1.902 52 A HA -0.012 4.327 4.320 0.032 0.000 0.217 52 A C 0.074 177.454 177.584 -0.340 0.000 1.181 52 A CA 1.817 53.497 52.037 -0.595 0.000 0.623 52 A CB -1.643 16.605 19.000 -1.254 0.000 0.818 52 A HN 0.448 nan 8.150 nan 0.000 0.443 53 P HA -0.118 nan 4.420 nan 0.000 0.222 53 P C 0.977 178.187 177.300 -0.150 0.000 1.147 53 P CA 1.034 64.025 63.100 -0.182 0.000 0.790 53 P CB -0.067 31.532 31.700 -0.168 0.000 0.780 54 Q N -1.441 118.268 119.800 -0.152 0.000 2.403 54 Q HA 0.225 4.585 4.340 0.032 0.000 0.203 54 Q C 1.088 177.035 176.000 -0.089 0.000 0.932 54 Q CA 0.488 56.222 55.803 -0.115 0.000 0.945 54 Q CB -0.199 28.478 28.738 -0.101 0.000 1.045 54 Q HN 0.192 nan 8.270 nan 0.000 0.511 55 G N 1.328 110.065 108.800 -0.103 0.000 2.160 55 G HA2 -0.251 3.729 3.960 0.032 0.000 0.251 55 G HA3 -0.251 3.729 3.960 0.032 0.000 0.251 55 G C 0.536 175.393 174.900 -0.072 0.000 1.008 55 G CA 0.200 45.250 45.100 -0.083 0.000 0.724 55 G HN 0.289 nan 8.290 nan 0.000 0.514 56 Q N -0.391 119.363 119.800 -0.077 0.000 2.171 56 Q HA 0.290 4.649 4.340 0.032 0.000 0.218 56 Q C 1.316 177.310 176.000 -0.009 0.000 0.822 56 Q CA 0.465 56.255 55.803 -0.021 0.000 0.987 56 Q CB 1.077 29.821 28.738 0.011 0.000 1.144 56 Q HN 0.652 nan 8.270 nan 0.000 0.494 57 G N 0.739 109.444 108.800 -0.159 0.000 2.476 57 G HA2 0.480 4.460 3.960 0.032 0.000 0.269 57 G HA3 0.480 4.460 3.960 0.032 0.000 0.269 57 G C -0.117 174.502 174.900 -0.469 0.000 1.195 57 G CA 0.023 44.915 45.100 -0.348 0.000 0.843 57 G HN 0.229 nan 8.290 nan 0.000 0.545 58 A N 0.974 123.124 122.820 -1.117 0.000 2.448 58 A HA 0.277 4.616 4.320 0.032 0.000 0.239 58 A C 1.259 178.603 177.584 -0.400 0.000 1.080 58 A CA 0.057 51.547 52.037 -0.912 0.000 0.779 58 A CB 0.272 18.292 19.000 -1.633 0.000 1.026 58 A HN 0.637 nan 8.150 nan 0.000 0.499 59 D N -0.138 120.092 120.400 -0.284 0.000 2.144 59 D HA 0.015 4.674 4.640 0.032 0.000 0.200 59 D C 0.365 176.574 176.300 -0.153 0.000 0.978 59 D CA 1.537 55.434 54.000 -0.171 0.000 0.833 59 D CB -0.043 40.655 40.800 -0.169 0.000 0.961 59 D HN 0.509 nan 8.370 nan 0.000 0.470 60 I N 1.086 121.535 120.570 -0.202 0.000 2.582 60 I HA 0.317 4.506 4.170 0.032 0.000 0.292 60 I C -0.331 175.687 176.117 -0.165 0.000 1.066 60 I CA -1.026 60.197 61.300 -0.128 0.000 1.053 60 I CB 2.654 40.626 38.000 -0.047 0.000 1.241 60 I HN -0.190 nan 8.210 nan 0.000 0.421 61 I N 3.344 123.816 120.570 -0.164 0.000 2.603 61 I HA 0.726 4.915 4.170 0.032 0.000 0.300 61 I C -1.078 175.021 176.117 -0.030 0.000 1.017 61 I CA -0.940 60.293 61.300 -0.112 0.000 1.098 61 I CB 2.129 39.965 38.000 -0.272 0.000 1.279 61 I HN 0.153 nan 8.210 nan 0.000 0.437 62 V N 4.715 124.625 119.914 -0.008 0.000 2.384 62 V HA 0.937 5.076 4.120 0.032 0.000 0.287 62 V C 0.516 176.584 176.094 -0.043 0.000 1.020 62 V CA 0.202 62.418 62.300 -0.141 0.000 0.850 62 V CB 0.519 32.205 31.823 -0.228 0.000 0.987 62 V HN 1.181 nan 8.190 nan 0.000 0.436 63 G N 3.039 111.726 108.800 -0.188 0.000 2.435 63 G HA2 0.662 4.642 3.960 0.032 0.000 0.296 63 G HA3 0.662 4.642 3.960 0.032 0.000 0.296 63 G C -1.029 173.490 174.900 -0.635 0.000 1.240 63 G CA -0.051 44.755 45.100 -0.490 0.000 0.872 63 G HN 0.963 nan 8.290 nan 0.000 0.480 64 A N -0.427 121.631 122.820 -1.270 0.000 2.316 64 A HA 0.571 4.911 4.320 0.032 0.000 0.284 64 A C 1.189 178.189 177.584 -0.973 0.000 1.115 64 A CA 0.511 52.010 52.037 -0.897 0.000 0.812 64 A CB 0.139 18.668 19.000 -0.785 0.000 1.064 64 A HN 1.289 nan 8.150 nan 0.000 0.489 65 H N 1.290 119.913 119.070 -0.744 0.000 2.524 65 H HA -0.121 4.454 4.556 0.031 0.000 0.282 65 H C 0.812 175.832 175.328 -0.514 0.000 1.016 65 H CA 1.310 56.752 56.048 -1.010 0.000 1.270 65 H CB -0.189 28.942 29.762 -1.052 0.000 1.394 65 H HN 0.817 nan 8.280 nan 0.000 0.568 66 D N 0.850 120.699 120.400 -0.918 0.000 2.263 66 D HA -0.191 4.468 4.640 0.032 0.000 0.208 66 D C 1.133 177.437 176.300 0.008 0.000 0.971 66 D CA 0.422 54.185 54.000 -0.395 0.000 0.867 66 D CB -0.764 39.929 40.800 -0.179 0.000 0.929 66 D HN 0.396 nan 8.370 nan 0.000 0.492 67 W N 1.323 122.503 121.300 -0.199 0.000 2.525 67 W HA 0.062 4.743 4.660 0.035 0.000 0.259 67 W C 2.303 178.730 176.519 -0.154 0.000 1.253 67 W CA -0.618 56.643 57.345 -0.139 0.000 1.262 67 W CB -1.244 28.136 29.460 -0.134 0.000 1.122 67 W HN -0.073 nan 8.180 nan 0.000 0.607 68 V N 1.094 121.017 119.914 0.015 0.000 2.255 68 V HA -0.237 3.903 4.120 0.032 0.000 0.247 68 V C 2.576 178.490 176.094 -0.299 0.000 1.051 68 V CA 2.437 64.693 62.300 -0.074 0.000 1.018 68 V CB -1.427 30.378 31.823 -0.030 0.000 0.641 68 V HN 0.252 nan 8.190 nan 0.000 0.445 69 G N -0.942 107.623 108.800 -0.391 0.000 2.446 69 G HA2 -0.315 3.665 3.960 0.032 0.000 0.217 69 G HA3 -0.315 3.665 3.960 0.032 0.000 0.217 69 G C 1.545 176.109 174.900 -0.559 0.000 1.168 69 G CA 1.021 45.592 45.100 -0.882 0.000 0.771 69 G HN 0.584 nan 8.290 nan 0.000 0.551 70 E N 0.033 120.079 120.200 -0.257 0.000 2.051 70 E HA -0.074 4.295 4.350 0.032 0.000 0.192 70 E C 2.537 179.088 176.600 -0.081 0.000 0.991 70 E CA 0.685 57.013 56.400 -0.120 0.000 0.799 70 E CB -0.215 29.476 29.700 -0.015 0.000 0.748 70 E HN 0.462 nan 8.360 nan 0.000 0.449 71 L N 0.277 121.457 121.223 -0.071 0.000 2.093 71 L HA -0.100 4.260 4.340 0.032 0.000 0.208 71 L C 2.680 179.493 176.870 -0.095 0.000 1.085 71 L CA 0.906 55.742 54.840 -0.007 0.000 0.755 71 L CB -0.450 41.654 42.059 0.076 0.000 0.904 71 L HN 0.216 nan 8.230 nan 0.000 0.435 72 A N 0.317 122.949 122.820 -0.313 0.000 1.873 72 A HA -0.142 4.198 4.320 0.032 0.000 0.215 72 A C 2.263 179.763 177.584 -0.140 0.000 1.186 72 A CA 1.739 53.518 52.037 -0.430 0.000 0.616 72 A CB -0.851 17.580 19.000 -0.948 0.000 0.823 72 A HN 0.305 nan 8.150 nan 0.000 0.442 73 V N -2.292 117.542 119.914 -0.134 0.000 2.970 73 V HA -0.060 4.080 4.120 0.032 0.000 0.260 73 V C 1.226 177.357 176.094 0.062 0.000 1.100 73 V CA 1.955 64.274 62.300 0.031 0.000 1.122 73 V CB -0.868 31.000 31.823 0.075 0.000 0.721 73 V HN 0.486 nan 8.190 nan 0.000 0.483 74 N N 1.097 119.815 118.700 0.030 0.000 2.336 74 N HA 0.165 4.925 4.740 0.032 0.000 0.189 74 N C 1.512 177.054 175.510 0.053 0.000 1.113 74 N CA 0.927 54.007 53.050 0.051 0.000 0.858 74 N CB 0.773 39.312 38.487 0.087 0.000 0.970 74 N HN 0.781 nan 8.380 nan 0.000 0.471 75 G N 1.260 110.096 108.800 0.060 0.000 2.198 75 G HA2 -0.242 3.738 3.960 0.032 0.000 0.260 75 G HA3 -0.242 3.738 3.960 0.032 0.000 0.260 75 G C 0.685 175.633 174.900 0.081 0.000 1.025 75 G CA 0.166 45.315 45.100 0.081 0.000 0.769 75 G HN 0.357 nan 8.290 nan 0.000 0.507 76 L N -0.660 120.618 121.223 0.091 0.000 2.556 76 L HA 0.412 4.771 4.340 0.032 0.000 0.226 76 L C 1.502 178.528 176.870 0.260 0.000 1.089 76 L CA 0.404 55.322 54.840 0.130 0.000 0.864 76 L CB -0.019 42.114 42.059 0.123 0.000 1.067 76 L HN 0.549 nan 8.230 nan 0.000 0.477 77 I N -3.201 117.497 120.570 0.213 0.000 2.740 77 I HA 0.564 4.753 4.170 0.032 0.000 0.303 77 I C -0.565 175.745 176.117 0.321 0.000 1.044 77 I CA -0.902 60.545 61.300 0.245 0.000 1.064 77 I CB 2.111 40.236 38.000 0.209 0.000 1.249 77 I HN -0.214 nan 8.210 nan 0.000 0.433 78 E N 5.196 125.563 120.200 0.280 0.000 2.227 78 E HA 0.490 4.859 4.350 0.032 0.000 0.282 78 E C -2.531 174.182 176.600 0.189 0.000 1.015 78 E CA -2.088 54.445 56.400 0.221 0.000 0.823 78 E CB 1.153 30.922 29.700 0.115 0.000 1.081 78 E HN 0.393 nan 8.360 nan 0.000 0.396 79 P HA 0.018 nan 4.420 nan 0.000 0.266 79 P C -0.740 176.493 177.300 -0.113 0.000 1.195 79 P CA 0.067 62.995 63.100 -0.286 0.000 0.768 79 P CB 0.383 31.919 31.700 -0.274 0.000 0.838 80 I N 4.700 125.205 120.570 -0.109 0.000 2.312 80 I HA 0.270 4.460 4.170 0.032 0.000 0.290 80 I C -2.022 174.101 176.117 0.011 0.000 1.008 80 I CA -2.962 58.318 61.300 -0.034 0.000 1.226 80 I CB 0.434 38.429 38.000 -0.008 0.000 1.371 80 I HN 0.160 nan 8.210 nan 0.000 0.468 81 P HA 0.101 nan 4.420 nan 0.000 0.272 81 P C -0.086 177.313 177.300 0.165 0.000 1.223 81 P CA -0.405 62.732 63.100 0.061 0.000 0.784 81 P CB 0.478 32.205 31.700 0.046 0.000 0.923 82 N N 1.503 120.272 118.700 0.115 0.000 2.293 82 N HA 0.088 4.847 4.740 0.032 0.000 0.253 82 N C -0.857 174.783 175.510 0.217 0.000 1.248 82 N CA 0.618 53.733 53.050 0.107 0.000 0.845 82 N CB -0.271 38.230 38.487 0.023 0.000 1.073 82 N HN 0.350 nan 8.380 nan 0.000 0.464 83 F N -0.407 119.536 119.950 -0.012 0.000 2.662 83 F HA 0.517 5.060 4.527 0.026 0.000 0.312 83 F C 1.080 176.890 175.800 0.017 0.000 1.113 83 F CA -1.038 56.963 58.000 0.001 0.000 0.951 83 F CB 0.501 39.498 39.000 -0.006 0.000 1.344 83 F HN 0.260 nan 8.300 nan 0.000 0.462 84 S N -0.191 115.574 115.700 0.108 0.000 2.359 84 S HA -0.188 4.301 4.470 0.032 0.000 0.224 84 S C 1.098 175.645 174.600 -0.089 0.000 1.035 84 S CA 1.816 60.022 58.200 0.010 0.000 1.018 84 S CB -0.380 62.873 63.200 0.088 0.000 0.876 84 S HN 0.748 nan 8.310 nan 0.000 0.448 85 D N 0.940 121.324 120.400 -0.026 0.000 2.371 85 D HA 0.075 4.734 4.640 0.032 0.000 0.221 85 D C 1.635 177.872 176.300 -0.106 0.000 0.986 85 D CA 0.056 54.074 54.000 0.031 0.000 0.899 85 D CB -0.208 40.800 40.800 0.346 0.000 0.902 85 D HN 0.264 nan 8.370 nan 0.000 0.530 86 L N 1.321 122.129 121.223 -0.692 0.000 2.127 86 L HA -0.206 4.153 4.340 0.032 0.000 0.211 86 L C 2.309 179.120 176.870 -0.099 0.000 1.089 86 L CA 1.458 55.956 54.840 -0.570 0.000 0.757 86 L CB -0.187 41.374 42.059 -0.830 0.000 0.899 86 L HN -0.016 nan 8.230 nan 0.000 0.434 87 K N -1.239 119.091 120.400 -0.117 0.000 2.360 87 K HA -0.172 4.167 4.320 0.032 0.000 0.201 87 K C 1.180 177.748 176.600 -0.053 0.000 1.046 87 K CA 2.010 58.259 56.287 -0.064 0.000 0.945 87 K CB -0.583 31.873 32.500 -0.073 0.000 0.750 87 K HN 0.444 nan 8.250 nan 0.000 0.464 88 N N -0.479 118.197 118.700 -0.040 0.000 2.398 88 N HA 0.114 4.874 4.740 0.032 0.000 0.188 88 N C -0.766 174.517 175.510 -0.379 0.000 1.122 88 N CA -0.097 52.834 53.050 -0.199 0.000 0.866 88 N CB 0.148 38.493 38.487 -0.237 0.000 0.970 88 N HN 0.039 nan 8.380 nan 0.000 0.462 89 F N 0.063 119.918 119.950 -0.159 0.000 2.422 89 F HA 0.316 4.859 4.527 0.028 0.000 0.333 89 F C 0.104 175.835 175.800 -0.116 0.000 1.095 89 F CA -1.196 56.731 58.000 -0.121 0.000 1.038 89 F CB 0.562 39.556 39.000 -0.010 0.000 1.156 89 F HN -0.083 nan 8.300 nan 0.000 0.483 90 Y N 1.900 122.291 120.300 0.152 0.000 2.717 90 Y HA -0.079 4.489 4.550 0.030 0.000 0.330 90 Y C 1.409 177.372 175.900 0.106 0.000 1.217 90 Y CA 0.108 58.265 58.100 0.094 0.000 1.506 90 Y CB -0.010 38.490 38.460 0.067 0.000 1.268 90 Y HN 0.593 nan 8.280 nan 0.000 0.561 91 D N 0.897 121.435 120.400 0.229 0.000 2.149 91 D HA -0.219 4.440 4.640 0.032 0.000 0.194 91 D C 2.118 178.496 176.300 0.131 0.000 1.001 91 D CA 2.277 56.366 54.000 0.148 0.000 0.849 91 D CB -0.223 40.639 40.800 0.104 0.000 0.939 91 D HN 0.787 nan 8.370 nan 0.000 0.449 92 T N -1.664 112.967 114.554 0.128 0.000 2.759 92 T HA -0.117 4.252 4.350 0.032 0.000 0.269 92 T C 2.035 176.773 174.700 0.063 0.000 1.042 92 T CA 1.566 63.704 62.100 0.063 0.000 1.140 92 T CB -0.454 68.424 68.868 0.017 0.000 0.864 92 T HN 0.119 nan 8.240 nan 0.000 0.455 93 A N 1.553 124.461 122.820 0.146 0.000 1.897 93 A HA 0.265 4.605 4.320 0.032 0.000 0.215 93 A C 2.446 180.152 177.584 0.203 0.000 1.181 93 A CA 1.025 53.168 52.037 0.177 0.000 0.620 93 A CB -0.780 18.390 19.000 0.283 0.000 0.821 93 A HN 0.515 nan 8.150 nan 0.000 0.443 94 L N -0.645 120.690 121.223 0.186 0.000 2.056 94 L HA -0.172 4.188 4.340 0.032 0.000 0.207 94 L C 2.540 179.499 176.870 0.149 0.000 1.078 94 L CA 1.531 56.465 54.840 0.157 0.000 0.749 94 L CB -0.446 41.677 42.059 0.108 0.000 0.901 94 L HN 0.332 nan 8.230 nan 0.000 0.433 95 K N 0.220 120.682 120.400 0.104 0.000 2.097 95 K HA -0.139 4.200 4.320 0.032 0.000 0.206 95 K C 2.253 178.886 176.600 0.055 0.000 1.049 95 K CA 1.309 57.643 56.287 0.079 0.000 0.933 95 K CB -0.266 32.267 32.500 0.054 0.000 0.717 95 K HN 0.277 nan 8.250 nan 0.000 0.442 96 A N 0.569 123.371 122.820 -0.030 0.000 1.940 96 A HA -0.139 4.200 4.320 0.032 0.000 0.219 96 A C 1.567 179.061 177.584 -0.150 0.000 1.176 96 A CA 1.314 53.205 52.037 -0.244 0.000 0.631 96 A CB -0.458 18.170 19.000 -0.620 0.000 0.814 96 A HN 0.240 nan 8.150 nan 0.000 0.446 97 F N 0.245 120.240 119.950 0.075 0.000 2.660 97 F HA 0.248 4.798 4.527 0.038 0.000 0.302 97 F C 0.641 176.575 175.800 0.223 0.000 1.103 97 F CA 0.082 58.173 58.000 0.152 0.000 1.340 97 F CB 0.301 39.367 39.000 0.111 0.000 1.048 97 F HN -0.071 nan 8.300 nan 0.000 0.551 98 S N -0.351 115.528 115.700 0.298 0.000 2.475 98 S HA 0.483 4.972 4.470 0.032 0.000 0.298 98 S C -1.557 173.257 174.600 0.357 0.000 1.119 98 S CA -0.397 57.986 58.200 0.304 0.000 1.085 98 S CB 1.556 64.864 63.200 0.181 0.000 1.028 98 S HN 0.181 nan 8.310 nan 0.000 0.489 99 Y N 0.493 120.975 120.300 0.305 0.000 2.401 99 Y HA 0.481 5.050 4.550 0.032 0.000 0.330 99 Y C 0.406 176.455 175.900 0.248 0.000 1.071 99 Y CA -0.118 58.124 58.100 0.238 0.000 1.049 99 Y CB 1.148 39.718 38.460 0.182 0.000 1.239 99 Y HN 0.876 nan 8.280 nan 0.000 0.437 100 G N 3.347 111.802 108.800 -0.575 0.000 2.356 100 G HA2 0.047 4.026 3.960 0.032 0.000 0.296 100 G HA3 0.047 4.026 3.960 0.032 0.000 0.296 100 G C 1.057 175.904 174.900 -0.088 0.000 1.022 100 G CA 1.110 45.984 45.100 -0.377 0.000 0.961 100 G HN 2.233 nan 8.290 nan 0.000 0.510 101 G N -1.856 106.923 108.800 -0.035 0.000 2.179 101 G HA2 -0.235 3.745 3.960 0.032 0.000 0.260 101 G HA3 -0.235 3.745 3.960 0.032 0.000 0.260 101 G C 0.231 175.140 174.900 0.015 0.000 0.977 101 G CA 1.120 46.220 45.100 0.001 0.000 0.641 101 G HN 1.130 nan 8.290 nan 0.000 0.533 102 K N -0.547 119.875 120.400 0.038 0.000 2.316 102 K HA 0.697 5.036 4.320 0.032 0.000 0.251 102 K C -0.605 175.965 176.600 -0.051 0.000 0.934 102 K CA -1.149 55.098 56.287 -0.066 0.000 0.802 102 K CB 2.458 34.826 32.500 -0.221 0.000 1.171 102 K HN 0.090 nan 8.250 nan 0.000 0.426 103 L N 2.489 123.661 121.223 -0.085 0.000 2.331 103 L HA 0.177 4.536 4.340 0.032 0.000 0.278 103 L C -0.732 176.084 176.870 -0.091 0.000 1.106 103 L CA 0.535 55.386 54.840 0.018 0.000 0.824 103 L CB 0.142 42.227 42.059 0.044 0.000 1.142 103 L HN 0.641 nan 8.230 nan 0.000 0.443 104 Y N 3.852 124.282 120.300 0.216 0.000 2.612 104 Y HA 0.607 5.176 4.550 0.031 0.000 0.250 104 Y C 0.852 176.883 175.900 0.219 0.000 1.175 104 Y CA 0.085 58.315 58.100 0.216 0.000 1.205 104 Y CB 0.839 39.448 38.460 0.248 0.000 1.201 104 Y HN 0.690 nan 8.280 nan 0.000 0.532 105 G N -0.950 107.995 108.800 0.241 0.000 2.506 105 G HA2 0.460 4.440 3.960 0.032 0.000 0.292 105 G HA3 0.460 4.440 3.960 0.032 0.000 0.292 105 G C -2.094 172.650 174.900 -0.261 0.000 1.425 105 G CA -0.682 44.362 45.100 -0.092 0.000 0.788 105 G HN -0.247 nan 8.290 nan 0.000 0.490 106 V N 2.878 122.617 119.914 -0.292 0.000 2.328 106 V HA 0.470 4.610 4.120 0.032 0.000 0.278 106 V C -1.854 174.093 176.094 -0.244 0.000 1.021 106 V CA -1.328 60.818 62.300 -0.258 0.000 0.838 106 V CB 1.510 33.210 31.823 -0.205 0.000 0.999 106 V HN 0.605 nan 8.190 nan 0.000 0.447 107 P HA 0.174 nan 4.420 nan 0.000 0.278 107 P C -0.574 176.898 177.300 0.288 0.000 1.238 107 P CA -0.067 62.993 63.100 -0.066 0.000 0.794 107 P CB 0.856 32.627 31.700 0.117 0.000 0.955 108 Y N 1.179 121.609 120.300 0.216 0.000 2.483 108 Y HA 0.706 5.282 4.550 0.042 0.000 0.258 108 Y C -0.005 176.037 175.900 0.236 0.000 1.083 108 Y CA -0.305 57.970 58.100 0.292 0.000 1.283 108 Y CB 0.257 38.907 38.460 0.316 0.000 1.178 108 Y HN 0.503 nan 8.280 nan 0.000 0.515 109 A N 1.055 123.675 122.820 -0.333 0.000 2.612 109 A HA 0.706 5.045 4.320 0.032 0.000 0.293 109 A C -1.312 176.191 177.584 -0.134 0.000 1.075 109 A CA -0.960 50.940 52.037 -0.230 0.000 0.680 109 A CB 1.110 19.861 19.000 -0.416 0.000 1.279 109 A HN 0.227 nan 8.150 nan 0.000 0.411 110 M N 1.088 120.670 119.600 -0.030 0.000 2.644 110 M HA 0.657 5.156 4.480 0.032 0.000 0.316 110 M C -0.288 176.013 176.300 0.002 0.000 1.200 110 M CA -0.354 54.941 55.300 -0.008 0.000 0.944 110 M CB 2.171 34.770 32.600 -0.000 0.000 1.691 110 M HN 0.858 nan 8.290 nan 0.000 0.471 111 E N 0.576 120.803 120.200 0.046 0.000 2.407 111 E HA 0.854 5.223 4.350 0.032 0.000 0.279 111 E C -2.102 174.591 176.600 0.155 0.000 1.012 111 E CA -1.256 55.192 56.400 0.080 0.000 0.800 111 E CB 2.059 31.857 29.700 0.164 0.000 1.276 111 E HN 0.762 nan 8.360 nan 0.000 0.452 112 A N 0.962 123.877 122.820 0.158 0.000 2.594 112 A HA 0.605 4.945 4.320 0.032 0.000 0.295 112 A C -0.346 177.366 177.584 0.213 0.000 1.071 112 A CA -0.387 51.767 52.037 0.195 0.000 0.685 112 A CB 1.277 20.357 19.000 0.134 0.000 1.285 112 A HN 1.002 nan 8.150 nan 0.000 0.405 113 V N -0.885 119.139 119.914 0.183 0.000 3.185 113 V HA 0.810 4.949 4.120 0.032 0.000 0.305 113 V C 0.416 176.588 176.094 0.130 0.000 1.090 113 V CA 0.374 62.785 62.300 0.183 0.000 1.107 113 V CB 0.827 32.773 31.823 0.206 0.000 1.061 113 V HN 2.435 nan 8.190 nan 0.000 0.480 114 A N 2.884 125.757 122.820 0.088 0.000 2.602 114 A HA 0.733 5.072 4.320 0.032 0.000 0.290 114 A C -0.972 176.574 177.584 -0.064 0.000 1.114 114 A CA -0.843 51.138 52.037 -0.093 0.000 0.683 114 A CB 1.308 20.060 19.000 -0.413 0.000 1.281 114 A HN 1.528 nan 8.150 nan 0.000 0.416 115 L N 1.117 122.304 121.223 -0.061 0.000 2.418 115 L HA 0.541 4.901 4.340 0.032 0.000 0.274 115 L C -0.818 176.079 176.870 0.045 0.000 1.135 115 L CA 0.496 55.355 54.840 0.033 0.000 0.870 115 L CB -0.322 41.770 42.059 0.057 0.000 1.154 115 L HN 0.428 nan 8.230 nan 0.000 0.462 116 I N 6.546 127.130 120.570 0.023 0.000 2.404 116 I HA 0.373 4.562 4.170 0.032 0.000 0.293 116 I C -0.977 175.199 176.117 0.099 0.000 0.992 116 I CA -0.770 60.503 61.300 -0.046 0.000 1.149 116 I CB 1.221 39.060 38.000 -0.268 0.000 1.315 116 I HN 0.602 nan 8.210 nan 0.000 0.446 117 Y N 3.634 124.044 120.300 0.184 0.000 2.545 117 Y HA 0.551 5.121 4.550 0.034 0.000 0.348 117 Y C -0.707 175.427 175.900 0.390 0.000 1.002 117 Y CA -1.369 56.904 58.100 0.288 0.000 1.039 117 Y CB 0.948 39.506 38.460 0.163 0.000 1.271 117 Y HN 0.427 nan 8.280 nan 0.000 0.467 118 N N 2.466 121.449 118.700 0.472 0.000 2.420 118 N HA 0.164 4.923 4.740 0.032 0.000 0.249 118 N C 0.025 175.666 175.510 0.218 0.000 1.033 118 N CA -0.270 52.901 53.050 0.201 0.000 0.944 118 N CB 1.156 39.669 38.487 0.043 0.000 1.113 118 N HN 0.869 nan 8.380 nan 0.000 0.502 119 K N 1.722 122.191 120.400 0.115 0.000 2.442 119 K HA -0.062 4.277 4.320 0.032 0.000 0.198 119 K C 0.190 176.772 176.600 -0.030 0.000 1.042 119 K CA 0.627 56.978 56.287 0.108 0.000 0.958 119 K CB 0.376 32.907 32.500 0.051 0.000 0.766 119 K HN 0.505 nan 8.250 nan 0.000 0.474 120 D N -0.311 119.983 120.400 -0.177 0.000 2.264 120 D HA -0.134 4.526 4.640 0.032 0.000 0.208 120 D C 0.935 176.853 176.300 -0.637 0.000 0.966 120 D CA 1.305 55.031 54.000 -0.458 0.000 0.864 120 D CB 0.114 40.487 40.800 -0.712 0.000 0.933 120 D HN 0.319 nan 8.370 nan 0.000 0.499 121 Y N -1.032 119.252 120.300 -0.027 0.000 2.430 121 Y HA 0.256 4.825 4.550 0.032 0.000 0.254 121 Y C 0.382 176.312 175.900 0.050 0.000 1.088 121 Y CA -0.171 57.919 58.100 -0.018 0.000 1.267 121 Y CB 1.090 39.499 38.460 -0.085 0.000 1.204 121 Y HN -0.315 nan 8.280 nan 0.000 0.515 122 V N 1.380 121.409 119.914 0.192 0.000 2.409 122 V HA 0.214 4.353 4.120 0.032 0.000 0.290 122 V C -0.409 175.733 176.094 0.081 0.000 1.017 122 V CA -0.715 61.657 62.300 0.120 0.000 0.841 122 V CB 1.683 33.565 31.823 0.099 0.000 1.003 122 V HN 0.131 nan 8.190 nan 0.000 0.426 123 D N 2.141 122.558 120.400 0.028 0.000 2.305 123 D HA 0.074 4.734 4.640 0.032 0.000 0.206 123 D C 0.860 177.151 176.300 -0.015 0.000 0.974 123 D CA 0.863 54.876 54.000 0.021 0.000 0.871 123 D CB 0.783 41.592 40.800 0.015 0.000 0.947 123 D HN 0.667 nan 8.370 nan 0.000 0.516 124 S N -0.835 114.816 115.700 -0.082 0.000 2.556 124 S HA 0.442 4.931 4.470 0.032 0.000 0.271 124 S C -0.566 173.881 174.600 -0.256 0.000 1.135 124 S CA -0.970 57.155 58.200 -0.124 0.000 0.858 124 S CB 2.287 65.443 63.200 -0.073 0.000 1.114 124 S HN -0.185 nan 8.310 nan 0.000 0.468 125 V N 2.991 122.731 119.914 -0.290 0.000 2.521 125 V HA 0.264 4.403 4.120 0.032 0.000 0.286 125 V C -2.034 173.937 176.094 -0.205 0.000 1.034 125 V CA -0.984 61.106 62.300 -0.350 0.000 1.045 125 V CB -0.102 31.581 31.823 -0.234 0.000 0.974 125 V HN 0.767 nan 8.190 nan 0.000 0.480 126 P HA 0.128 nan 4.420 nan 0.000 0.266 126 P C 0.429 177.664 177.300 -0.107 0.000 1.195 126 P CA -0.058 62.962 63.100 -0.132 0.000 0.768 126 P CB 0.566 32.185 31.700 -0.136 0.000 0.838 127 K N 0.112 120.464 120.400 -0.080 0.000 2.243 127 K HA 0.053 4.392 4.320 0.032 0.000 0.201 127 K C 0.919 177.483 176.600 -0.059 0.000 1.051 127 K CA 0.963 57.212 56.287 -0.064 0.000 0.970 127 K CB 0.003 32.473 32.500 -0.049 0.000 0.755 127 K HN 0.660 nan 8.250 nan 0.000 0.465 128 T N -3.570 110.948 114.554 -0.060 0.000 2.841 128 T HA 0.266 4.635 4.350 0.032 0.000 0.296 128 T C 0.722 175.386 174.700 -0.061 0.000 1.166 128 T CA -0.913 61.157 62.100 -0.051 0.000 1.007 128 T CB 1.288 70.136 68.868 -0.032 0.000 1.253 128 T HN -0.305 nan 8.240 nan 0.000 0.511 129 M N 0.865 120.438 119.600 -0.045 0.000 2.279 129 M HA -0.037 4.463 4.480 0.032 0.000 0.264 129 M C 1.591 177.851 176.300 -0.067 0.000 1.062 129 M CA 1.255 56.521 55.300 -0.056 0.000 1.099 129 M CB -1.346 31.254 32.600 0.001 0.000 1.394 129 M HN 0.736 nan 8.290 nan 0.000 0.426 130 D N 0.353 120.731 120.400 -0.037 0.000 2.097 130 D HA -0.164 4.496 4.640 0.032 0.000 0.195 130 D C 1.836 178.107 176.300 -0.047 0.000 0.989 130 D CA 1.206 55.186 54.000 -0.033 0.000 0.827 130 D CB 0.050 40.842 40.800 -0.013 0.000 0.966 130 D HN 0.482 nan 8.370 nan 0.000 0.456 131 E N 0.475 120.644 120.200 -0.053 0.000 2.110 131 E HA -0.161 4.209 4.350 0.032 0.000 0.193 131 E C 2.329 178.881 176.600 -0.081 0.000 0.988 131 E CA 0.268 56.634 56.400 -0.058 0.000 0.804 131 E CB -0.094 29.571 29.700 -0.058 0.000 0.745 131 E HN 0.246 nan 8.360 nan 0.000 0.458 132 L N 0.906 122.058 121.223 -0.118 0.000 2.017 132 L HA -0.192 4.167 4.340 0.032 0.000 0.208 132 L C 2.248 179.017 176.870 -0.168 0.000 1.073 132 L CA 1.271 56.003 54.840 -0.179 0.000 0.745 132 L CB -0.108 41.782 42.059 -0.283 0.000 0.894 132 L HN 0.093 nan 8.230 nan 0.000 0.432 133 I N -0.156 120.329 120.570 -0.142 0.000 2.286 133 I HA -0.288 3.901 4.170 0.032 0.000 0.248 133 I C 2.395 178.490 176.117 -0.035 0.000 1.115 133 I CA 1.451 62.700 61.300 -0.084 0.000 1.392 133 I CB -0.291 37.675 38.000 -0.057 0.000 1.065 133 I HN 0.341 nan 8.210 nan 0.000 0.418 134 E N 0.625 120.803 120.200 -0.035 0.000 2.072 134 E HA -0.261 4.109 4.350 0.032 0.000 0.191 134 E C 2.152 178.748 176.600 -0.006 0.000 0.985 134 E CA 1.054 57.444 56.400 -0.016 0.000 0.801 134 E CB -0.054 29.636 29.700 -0.018 0.000 0.750 134 E HN 0.337 nan 8.360 nan 0.000 0.452 135 K N 0.866 121.256 120.400 -0.017 0.000 2.026 135 K HA -0.146 4.194 4.320 0.032 0.000 0.208 135 K C 2.153 178.769 176.600 0.027 0.000 1.048 135 K CA 1.197 57.485 56.287 0.001 0.000 0.929 135 K CB -0.121 32.367 32.500 -0.021 0.000 0.713 135 K HN 0.080 nan 8.250 nan 0.000 0.439 136 A N 1.485 124.316 122.820 0.019 0.000 1.908 136 A HA -0.208 4.131 4.320 0.032 0.000 0.218 136 A C 1.946 179.568 177.584 0.063 0.000 1.181 136 A CA 1.804 53.879 52.037 0.064 0.000 0.627 136 A CB -0.416 18.640 19.000 0.095 0.000 0.818 136 A HN 0.328 nan 8.150 nan 0.000 0.445 137 K N -0.731 119.695 120.400 0.043 0.000 2.057 137 K HA -0.183 4.157 4.320 0.032 0.000 0.207 137 K C 2.370 178.993 176.600 0.039 0.000 1.049 137 K CA 1.699 58.009 56.287 0.038 0.000 0.931 137 K CB -0.217 32.297 32.500 0.024 0.000 0.714 137 K HN 0.633 nan 8.250 nan 0.000 0.440 138 Q N 0.454 120.277 119.800 0.039 0.000 2.096 138 Q HA -0.148 4.211 4.340 0.032 0.000 0.204 138 Q C 2.129 178.174 176.000 0.075 0.000 0.982 138 Q CA 1.405 57.233 55.803 0.043 0.000 0.850 138 Q CB -0.147 28.616 28.738 0.041 0.000 0.901 138 Q HN 0.322 nan 8.270 nan 0.000 0.422 139 I N 0.809 121.444 120.570 0.110 0.000 2.252 139 I HA -0.253 3.937 4.170 0.032 0.000 0.245 139 I C 1.632 177.840 176.117 0.152 0.000 1.102 139 I CA 0.919 62.330 61.300 0.185 0.000 1.385 139 I CB -0.196 37.879 38.000 0.126 0.000 1.064 139 I HN 0.124 nan 8.210 nan 0.000 0.414 140 D N 0.558 121.007 120.400 0.083 0.000 2.149 140 D HA -0.222 4.438 4.640 0.032 0.000 0.198 140 D C 2.048 178.380 176.300 0.052 0.000 0.990 140 D CA 1.238 55.274 54.000 0.059 0.000 0.839 140 D CB -0.124 40.703 40.800 0.045 0.000 0.948 140 D HN 0.417 nan 8.370 nan 0.000 0.460 141 E N 0.345 120.568 120.200 0.038 0.000 2.046 141 E HA -0.148 4.221 4.350 0.032 0.000 0.190 141 E C 1.937 178.525 176.600 -0.020 0.000 0.982 141 E CA 0.563 56.969 56.400 0.009 0.000 0.800 141 E CB 0.160 29.860 29.700 -0.000 0.000 0.756 141 E HN 0.251 nan 8.360 nan 0.000 0.449 142 E N -0.614 119.560 120.200 -0.043 0.000 2.072 142 E HA -0.178 4.192 4.350 0.032 0.000 0.191 142 E C 0.950 177.329 176.600 -0.367 0.000 0.985 142 E CA 1.036 57.304 56.400 -0.220 0.000 0.801 142 E CB 0.014 29.534 29.700 -0.300 0.000 0.750 142 E HN 0.314 nan 8.360 nan 0.000 0.452 143 Y N -0.874 119.436 120.300 0.018 0.000 2.493 143 Y HA 0.314 4.884 4.550 0.033 0.000 0.275 143 Y C 1.265 177.165 175.900 -0.000 0.000 1.183 143 Y CA 0.309 58.420 58.100 0.017 0.000 1.258 143 Y CB 1.105 39.569 38.460 0.007 0.000 1.108 143 Y HN 0.238 nan 8.280 nan 0.000 0.521 144 G N -0.220 108.621 108.800 0.068 0.000 2.148 144 G HA2 -0.137 3.842 3.960 0.032 0.000 0.254 144 G HA3 -0.137 3.842 3.960 0.032 0.000 0.254 144 G C 1.184 176.108 174.900 0.039 0.000 0.981 144 G CA 0.331 45.454 45.100 0.038 0.000 0.670 144 G HN 1.089 nan 8.290 nan 0.000 0.528 145 G N -1.143 107.685 108.800 0.048 0.000 2.259 145 G HA2 -0.206 3.774 3.960 0.032 0.000 0.217 145 G HA3 -0.206 3.774 3.960 0.032 0.000 0.217 145 G C 0.774 175.683 174.900 0.014 0.000 1.001 145 G CA 0.831 45.946 45.100 0.025 0.000 0.627 145 G HN 0.788 nan 8.290 nan 0.000 0.501 146 E N 0.052 120.269 120.200 0.027 0.000 2.150 146 E HA 0.224 4.594 4.350 0.032 0.000 0.193 146 E C 1.171 177.741 176.600 -0.050 0.000 0.985 146 E CA 1.074 57.476 56.400 0.004 0.000 0.814 146 E CB 0.158 29.875 29.700 0.029 0.000 0.752 146 E HN 0.471 nan 8.360 nan 0.000 0.466 147 V N 2.283 122.146 119.914 -0.084 0.000 2.370 147 V HA 0.256 4.396 4.120 0.032 0.000 0.283 147 V C 0.125 176.121 176.094 -0.163 0.000 1.023 147 V CA -0.886 61.265 62.300 -0.247 0.000 0.857 147 V CB 1.499 32.956 31.823 -0.609 0.000 0.985 147 V HN 0.043 nan 8.190 nan 0.000 0.443 148 R N 3.093 123.511 120.500 -0.138 0.000 2.347 148 R HA 0.247 4.607 4.340 0.032 0.000 0.304 148 R C 1.432 177.708 176.300 -0.040 0.000 1.072 148 R CA 0.374 56.438 56.100 -0.060 0.000 0.980 148 R CB 1.107 31.384 30.300 -0.038 0.000 0.986 148 R HN 0.919 nan 8.270 nan 0.000 0.448 149 G N 2.631 111.446 108.800 0.026 0.000 2.421 149 G HA2 -0.211 3.769 3.960 0.032 0.000 0.216 149 G HA3 -0.211 3.769 3.960 0.032 0.000 0.216 149 G C -0.024 175.008 174.900 0.219 0.000 1.171 149 G CA 0.775 45.927 45.100 0.087 0.000 0.775 149 G HN 0.478 nan 8.290 nan 0.000 0.543 150 F N -0.471 119.498 119.950 0.032 0.000 2.588 150 F HA 0.712 5.258 4.527 0.032 0.000 0.314 150 F C -1.448 174.399 175.800 0.078 0.000 1.134 150 F CA -2.142 55.901 58.000 0.071 0.000 0.961 150 F CB 1.723 40.774 39.000 0.086 0.000 1.239 150 F HN 0.018 nan 8.300 nan 0.000 0.448 151 I N 7.672 128.014 120.570 -0.379 0.000 2.722 151 I HA 0.568 4.758 4.170 0.032 0.000 0.292 151 I C -2.133 173.762 176.117 -0.370 0.000 1.267 151 I CA -0.549 60.524 61.300 -0.378 0.000 1.036 151 I CB 1.965 39.863 38.000 -0.171 0.000 1.281 151 I HN 0.721 nan 8.210 nan 0.000 0.423 152 Y N 4.037 124.045 120.300 -0.485 0.000 2.705 152 Y HA 0.506 5.075 4.550 0.032 0.000 0.332 152 Y C -1.349 174.432 175.900 -0.200 0.000 1.221 152 Y CA -1.128 56.765 58.100 -0.345 0.000 1.059 152 Y CB 0.734 39.015 38.460 -0.299 0.000 1.298 152 Y HN 0.454 nan 8.280 nan 0.000 0.459 153 D N 1.570 121.861 120.400 -0.182 0.000 2.600 153 D HA 0.059 4.718 4.640 0.032 0.000 0.226 153 D C 0.956 177.203 176.300 -0.088 0.000 1.119 153 D CA 0.338 54.273 54.000 -0.107 0.000 1.051 153 D CB 0.668 41.467 40.800 -0.002 0.000 1.106 153 D HN 0.623 nan 8.370 nan 0.000 0.491 154 V N 3.100 122.717 119.914 -0.495 0.000 2.392 154 V HA -0.231 3.909 4.120 0.032 0.000 0.249 154 V C 1.900 178.010 176.094 0.026 0.000 1.059 154 V CA 2.388 64.390 62.300 -0.497 0.000 1.051 154 V CB -0.204 31.313 31.823 -0.510 0.000 0.658 154 V HN 0.553 nan 8.190 nan 0.000 0.455 155 A N -0.157 122.703 122.820 0.068 0.000 2.238 155 A HA 0.128 4.467 4.320 0.032 0.000 0.208 155 A C 1.146 178.889 177.584 0.265 0.000 1.177 155 A CA 0.324 52.453 52.037 0.153 0.000 0.804 155 A CB -0.511 18.550 19.000 0.101 0.000 0.823 155 A HN 0.590 nan 8.150 nan 0.000 0.482 156 N N -0.164 118.749 118.700 0.355 0.000 2.422 156 N HA 0.137 4.896 4.740 0.032 0.000 0.264 156 N C 0.273 176.130 175.510 0.578 0.000 1.063 156 N CA -0.680 52.651 53.050 0.469 0.000 0.959 156 N CB 0.362 39.199 38.487 0.584 0.000 1.087 156 N HN 0.154 nan 8.380 nan 0.000 0.483 157 F N 5.313 125.532 119.950 0.449 0.000 2.216 157 F HA -0.155 4.392 4.527 0.034 0.000 0.300 157 F C 1.569 177.717 175.800 0.580 0.000 1.085 157 F CA 1.128 59.418 58.000 0.482 0.000 1.326 157 F CB -0.575 38.706 39.000 0.468 0.000 1.027 157 F HN 0.706 nan 8.300 nan 0.000 0.497 158 Y N -0.268 120.192 120.300 0.268 0.000 2.128 158 Y HA -0.294 4.276 4.550 0.032 0.000 0.284 158 Y C 1.900 177.745 175.900 -0.092 0.000 1.154 158 Y CA 2.283 60.382 58.100 -0.001 0.000 1.149 158 Y CB -0.816 37.369 38.460 -0.458 0.000 0.976 158 Y HN 0.039 nan 8.280 nan 0.000 0.505 159 F N -1.396 118.737 119.950 0.305 0.000 2.416 159 F HA -0.018 4.528 4.527 0.031 0.000 0.296 159 F C 2.468 178.405 175.800 0.228 0.000 1.099 159 F CA 1.249 59.413 58.000 0.274 0.000 1.427 159 F CB -0.463 38.859 39.000 0.537 0.000 1.079 159 F HN -0.107 nan 8.300 nan 0.000 0.536 160 S N -0.543 115.456 115.700 0.498 0.000 2.548 160 S HA 0.175 4.665 4.470 0.032 0.000 0.215 160 S C 2.211 176.961 174.600 0.250 0.000 0.976 160 S CA 0.501 59.036 58.200 0.557 0.000 0.908 160 S CB -0.177 63.411 63.200 0.647 0.000 0.781 160 S HN 0.274 nan 8.310 nan 0.000 0.519 161 A N 2.853 125.593 122.820 -0.132 0.000 1.948 161 A HA -0.054 4.286 4.320 0.032 0.000 0.220 161 A C -0.284 177.056 177.584 -0.406 0.000 1.177 161 A CA 1.474 53.239 52.037 -0.452 0.000 0.636 161 A CB -1.757 16.582 19.000 -1.101 0.000 0.815 161 A HN 0.350 nan 8.150 nan 0.000 0.449 162 P HA -0.152 nan 4.420 nan 0.000 0.217 162 P C 0.867 177.860 177.300 -0.511 0.000 1.148 162 P CA 1.187 63.936 63.100 -0.586 0.000 0.828 162 P CB -0.148 31.084 31.700 -0.782 0.000 0.783 163 F N -1.494 118.414 119.950 -0.070 0.000 2.147 163 F HA 0.025 4.572 4.527 0.033 0.000 0.291 163 F C 2.348 178.183 175.800 0.058 0.000 1.093 163 F CA 0.721 58.714 58.000 -0.012 0.000 1.263 163 F CB -1.495 37.558 39.000 0.088 0.000 1.036 163 F HN -0.228 nan 8.300 nan 0.000 0.481 164 I N 0.154 120.895 120.570 0.286 0.000 2.208 164 I HA -0.301 3.889 4.170 0.032 0.000 0.245 164 I C 2.136 178.335 176.117 0.136 0.000 1.097 164 I CA 1.489 62.934 61.300 0.241 0.000 1.363 164 I CB -0.480 37.713 38.000 0.321 0.000 1.051 164 I HN 0.139 nan 8.210 nan 0.000 0.413 165 L N -0.350 120.875 121.223 0.003 0.000 2.209 165 L HA 0.063 4.422 4.340 0.032 0.000 0.207 165 L C 2.668 179.516 176.870 -0.038 0.000 1.094 165 L CA 0.941 55.751 54.840 -0.050 0.000 0.790 165 L CB -1.089 40.836 42.059 -0.224 0.000 0.932 165 L HN 0.259 nan 8.230 nan 0.000 0.447 166 G N -0.451 108.292 108.800 -0.095 0.000 2.442 166 G HA2 -0.293 3.686 3.960 0.032 0.000 0.219 166 G HA3 -0.293 3.686 3.960 0.032 0.000 0.219 166 G C 1.244 176.095 174.900 -0.083 0.000 1.141 166 G CA 0.584 45.598 45.100 -0.143 0.000 0.763 166 G HN 0.270 nan 8.290 nan 0.000 0.554 167 Y N 0.402 120.723 120.300 0.036 0.000 2.529 167 Y HA 0.325 4.895 4.550 0.033 0.000 0.290 167 Y C 2.127 178.054 175.900 0.046 0.000 1.177 167 Y CA 0.000 58.127 58.100 0.044 0.000 1.305 167 Y CB 0.420 38.916 38.460 0.059 0.000 1.047 167 Y HN 0.331 nan 8.280 nan 0.000 0.522 168 G N -1.455 107.457 108.800 0.187 0.000 2.227 168 G HA2 -0.163 3.817 3.960 0.032 0.000 0.168 168 G HA3 -0.163 3.817 3.960 0.032 0.000 0.168 168 G C 0.755 175.765 174.900 0.185 0.000 1.006 168 G CA -0.355 44.844 45.100 0.166 0.000 0.684 168 G HN 0.656 nan 8.290 nan 0.000 0.489 169 G N 0.092 108.973 108.800 0.135 0.000 2.614 169 G HA2 0.629 4.608 3.960 0.032 0.000 0.239 169 G HA3 0.629 4.608 3.960 0.032 0.000 0.239 169 G C -0.212 174.772 174.900 0.140 0.000 1.240 169 G CA 0.564 45.699 45.100 0.059 0.000 0.842 169 G HN 1.538 nan 8.290 nan 0.000 0.584 170 Y N -1.573 118.742 120.300 0.025 0.000 2.597 170 Y HA 0.590 5.160 4.550 0.032 0.000 0.340 170 Y C 0.301 176.186 175.900 -0.025 0.000 1.097 170 Y CA -1.358 56.753 58.100 0.018 0.000 1.037 170 Y CB 0.654 39.132 38.460 0.030 0.000 1.305 170 Y HN 0.273 nan 8.280 nan 0.000 0.463 171 V N 0.199 120.173 119.914 0.099 0.000 2.251 171 V HA -0.006 4.134 4.120 0.032 0.000 0.237 171 V C -0.206 175.706 176.094 -0.303 0.000 1.040 171 V CA 1.052 63.190 62.300 -0.270 0.000 1.005 171 V CB -0.448 31.140 31.823 -0.393 0.000 0.645 171 V HN 0.620 nan 8.190 nan 0.000 0.458 172 F N -0.154 119.962 119.950 0.277 0.000 2.508 172 F HA 0.544 5.090 4.527 0.032 0.000 0.325 172 F C 0.079 176.028 175.800 0.248 0.000 1.090 172 F CA -1.594 56.557 58.000 0.251 0.000 0.945 172 F CB 1.215 40.285 39.000 0.116 0.000 1.156 172 F HN -0.112 nan 8.300 nan 0.000 0.463 173 K N 2.147 122.773 120.400 0.376 0.000 2.412 173 K HA 0.103 4.443 4.320 0.032 0.000 0.281 173 K C -0.337 176.274 176.600 0.018 0.000 1.027 173 K CA -0.058 56.217 56.287 -0.021 0.000 0.989 173 K CB 0.398 32.888 32.500 -0.017 0.000 0.935 173 K HN 0.662 nan 8.250 nan 0.000 0.475 174 E N 2.556 122.724 120.200 -0.052 0.000 2.290 174 E HA 0.048 4.417 4.350 0.032 0.000 0.277 174 E C -0.210 176.379 176.600 -0.018 0.000 1.035 174 E CA -0.118 56.278 56.400 -0.006 0.000 0.873 174 E CB 1.147 30.841 29.700 -0.010 0.000 1.029 174 E HN 0.711 nan 8.360 nan 0.000 0.419 175 T N -0.494 114.061 114.554 0.001 0.000 2.887 175 T HA 0.365 4.734 4.350 0.032 0.000 0.292 175 T C -2.231 172.469 174.700 0.000 0.000 1.087 175 T CA -1.967 60.131 62.100 -0.003 0.000 1.009 175 T CB 1.490 70.358 68.868 0.001 0.000 1.203 175 T HN 0.033 nan 8.240 nan 0.000 0.518 176 P HA 0.082 nan 4.420 nan 0.000 0.230 176 P C 0.657 177.956 177.300 -0.001 0.000 1.158 176 P CA 0.706 63.806 63.100 -0.000 0.000 0.769 176 P CB 0.028 31.727 31.700 -0.001 0.000 0.807 177 Q N -1.069 118.730 119.800 -0.002 0.000 2.247 177 Q HA 0.428 4.787 4.340 0.032 0.000 0.204 177 Q C 0.935 176.930 176.000 -0.007 0.000 0.872 177 Q CA 0.366 56.166 55.803 -0.005 0.000 0.951 177 Q CB 0.402 29.138 28.738 -0.005 0.000 1.099 177 Q HN 0.161 nan 8.270 nan 0.000 0.501 178 G N -0.350 108.450 108.800 -0.001 0.000 2.422 178 G HA2 -0.165 3.815 3.960 0.032 0.000 0.607 178 G HA3 -0.165 3.815 3.960 0.032 0.000 0.607 178 G C -1.256 173.652 174.900 0.014 0.000 1.270 178 G CA -1.144 43.958 45.100 0.004 0.000 0.992 178 G HN 0.072 nan 8.290 nan 0.000 0.499 179 L N 0.747 121.985 121.223 0.025 0.000 2.453 179 L HA 0.324 4.684 4.340 0.032 0.000 0.272 179 L C 0.134 176.994 176.870 -0.018 0.000 1.182 179 L CA -0.252 54.617 54.840 0.048 0.000 0.858 179 L CB 0.726 42.845 42.059 0.099 0.000 1.120 179 L HN 0.605 nan 8.230 nan 0.000 0.474 180 D N 2.329 122.744 120.400 0.026 0.000 2.428 180 D HA 0.142 4.801 4.640 0.032 0.000 0.221 180 D C 0.761 177.040 176.300 -0.036 0.000 1.123 180 D CA -0.487 53.511 54.000 -0.003 0.000 0.869 180 D CB 1.605 42.434 40.800 0.048 0.000 1.032 180 D HN 0.304 nan 8.370 nan 0.000 0.506 181 V N 2.090 121.855 119.914 -0.249 0.000 3.380 181 V HA -0.036 4.103 4.120 0.032 0.000 0.268 181 V C 1.625 177.660 176.094 -0.098 0.000 1.168 181 V CA 1.634 63.632 62.300 -0.504 0.000 1.156 181 V CB -1.018 30.361 31.823 -0.741 0.000 0.785 181 V HN 0.606 nan 8.190 nan 0.000 0.487 182 T N -3.532 111.017 114.554 -0.009 0.000 3.067 182 T HA 0.042 4.411 4.350 0.032 0.000 0.257 182 T C 0.772 175.537 174.700 0.109 0.000 1.105 182 T CA 0.703 62.834 62.100 0.052 0.000 1.104 182 T CB -0.215 68.672 68.868 0.031 0.000 0.925 182 T HN 0.485 nan 8.240 nan 0.000 0.498 183 D N 1.243 121.741 120.400 0.164 0.000 2.485 183 D HA 0.369 5.029 4.640 0.032 0.000 0.221 183 D C -0.866 175.636 176.300 0.336 0.000 1.112 183 D CA -0.688 53.446 54.000 0.223 0.000 0.911 183 D CB -0.031 40.901 40.800 0.221 0.000 1.019 183 D HN 0.423 nan 8.370 nan 0.000 0.516 184 I N 1.968 122.650 120.570 0.187 0.000 2.354 184 I HA 0.352 4.541 4.170 0.032 0.000 0.292 184 I C 1.405 177.359 176.117 -0.273 0.000 0.989 184 I CA -0.728 60.595 61.300 0.038 0.000 1.188 184 I CB 2.287 40.303 38.000 0.027 0.000 1.342 184 I HN 0.418 nan 8.210 nan 0.000 0.457 185 G N 6.021 114.362 108.800 -0.765 0.000 3.605 185 G HA2 0.257 4.236 3.960 0.032 0.000 0.277 185 G HA3 0.257 4.236 3.960 0.032 0.000 0.277 185 G C 0.787 175.306 174.900 -0.634 0.000 1.093 185 G CA -0.114 44.218 45.100 -1.280 0.000 0.821 185 G HN 0.555 nan 8.290 nan 0.000 0.532 186 L N 0.090 121.078 121.223 -0.391 0.000 2.592 186 L HA 0.295 4.654 4.340 0.032 0.000 0.227 186 L C 2.007 178.767 176.870 -0.182 0.000 1.127 186 L CA 0.427 55.110 54.840 -0.263 0.000 0.884 186 L CB 0.564 42.436 42.059 -0.312 0.000 1.065 186 L HN 0.282 nan 8.230 nan 0.000 0.457 187 A N -0.478 122.241 122.820 -0.167 0.000 2.609 187 A HA 0.178 4.517 4.320 0.032 0.000 0.286 187 A C 0.424 177.958 177.584 -0.084 0.000 1.138 187 A CA -0.474 51.501 52.037 -0.104 0.000 0.960 187 A CB -0.241 18.707 19.000 -0.087 0.000 1.208 187 A HN 0.390 nan 8.150 nan 0.000 0.541 188 N N -0.152 118.485 118.700 -0.105 0.000 2.327 188 N HA 0.060 4.820 4.740 0.032 0.000 0.257 188 N C 0.547 176.040 175.510 -0.028 0.000 1.281 188 N CA -0.140 52.873 53.050 -0.062 0.000 0.942 188 N CB 0.371 38.817 38.487 -0.068 0.000 1.199 188 N HN 0.040 nan 8.380 nan 0.000 0.532 189 E N -0.204 119.992 120.200 -0.008 0.000 2.070 189 E HA -0.169 4.201 4.350 0.032 0.000 0.197 189 E C 1.763 178.353 176.600 -0.016 0.000 1.004 189 E CA 1.969 58.361 56.400 -0.013 0.000 0.805 189 E CB -1.113 28.584 29.700 -0.004 0.000 0.744 189 E HN 0.847 nan 8.360 nan 0.000 0.451 190 G N 1.220 110.036 108.800 0.027 0.000 2.446 190 G HA2 -0.217 3.763 3.960 0.032 0.000 0.217 190 G HA3 -0.217 3.763 3.960 0.032 0.000 0.217 190 G C 1.780 176.739 174.900 0.098 0.000 1.168 190 G CA 1.658 46.807 45.100 0.082 0.000 0.771 190 G HN 0.413 nan 8.290 nan 0.000 0.551 191 A N 0.175 123.028 122.820 0.054 0.000 1.858 191 A HA 0.030 4.369 4.320 0.032 0.000 0.216 191 A C 2.623 180.239 177.584 0.053 0.000 1.190 191 A CA 1.969 54.039 52.037 0.055 0.000 0.617 191 A CB -0.869 18.120 19.000 -0.019 0.000 0.827 191 A HN 0.280 nan 8.150 nan 0.000 0.443 192 V N 0.270 120.188 119.914 0.007 0.000 2.324 192 V HA -0.319 3.820 4.120 0.032 0.000 0.250 192 V C 2.573 178.660 176.094 -0.013 0.000 1.060 192 V CA 2.541 64.838 62.300 -0.005 0.000 1.042 192 V CB -0.658 31.149 31.823 -0.027 0.000 0.650 192 V HN 0.664 nan 8.190 nan 0.000 0.450 193 K N -0.222 120.141 120.400 -0.062 0.000 2.097 193 K HA -0.135 4.204 4.320 0.032 0.000 0.206 193 K C 2.126 178.699 176.600 -0.045 0.000 1.049 193 K CA 1.458 57.629 56.287 -0.194 0.000 0.933 193 K CB -0.463 31.740 32.500 -0.496 0.000 0.717 193 K HN 0.538 nan 8.250 nan 0.000 0.442 194 G N 0.190 109.114 108.800 0.208 0.000 2.394 194 G HA2 -0.192 3.787 3.960 0.032 0.000 0.214 194 G HA3 -0.192 3.787 3.960 0.032 0.000 0.214 194 G C 1.523 176.563 174.900 0.234 0.000 1.176 194 G CA 0.712 46.054 45.100 0.404 0.000 0.786 194 G HN 0.386 nan 8.290 nan 0.000 0.533 195 A N 0.566 123.484 122.820 0.164 0.000 2.015 195 A HA 0.058 4.398 4.320 0.032 0.000 0.219 195 A C 2.262 179.889 177.584 0.071 0.000 1.163 195 A CA 1.810 53.921 52.037 0.123 0.000 0.646 195 A CB -0.274 18.784 19.000 0.096 0.000 0.806 195 A HN 0.369 nan 8.150 nan 0.000 0.448 196 K N -0.935 119.492 120.400 0.046 0.000 2.057 196 K HA -0.072 4.268 4.320 0.032 0.000 0.206 196 K C 1.882 178.493 176.600 0.018 0.000 1.050 196 K CA 1.204 57.501 56.287 0.017 0.000 0.935 196 K CB -0.308 32.184 32.500 -0.012 0.000 0.715 196 K HN 0.404 nan 8.250 nan 0.000 0.439 197 L N 1.685 122.931 121.223 0.038 0.000 2.079 197 L HA -0.156 4.204 4.340 0.032 0.000 0.210 197 L C 1.806 178.644 176.870 -0.054 0.000 1.081 197 L CA 1.582 56.430 54.840 0.014 0.000 0.752 197 L CB -0.262 41.842 42.059 0.076 0.000 0.896 197 L HN 0.133 nan 8.230 nan 0.000 0.433 198 I N -0.405 120.135 120.570 -0.051 0.000 2.252 198 I HA -0.295 3.894 4.170 0.032 0.000 0.245 198 I C 2.545 178.668 176.117 0.010 0.000 1.102 198 I CA 1.641 62.922 61.300 -0.032 0.000 1.385 198 I CB -0.442 37.592 38.000 0.057 0.000 1.064 198 I HN 0.316 nan 8.210 nan 0.000 0.414 199 K N 1.037 121.449 120.400 0.020 0.000 2.148 199 K HA -0.185 4.155 4.320 0.032 0.000 0.204 199 K C 2.423 179.030 176.600 0.011 0.000 1.050 199 K CA 1.003 57.301 56.287 0.018 0.000 0.942 199 K CB -0.037 32.474 32.500 0.018 0.000 0.724 199 K HN 0.112 nan 8.250 nan 0.000 0.446 200 R N 0.756 121.260 120.500 0.007 0.000 2.073 200 R HA -0.066 4.293 4.340 0.032 0.000 0.234 200 R C 2.204 178.511 176.300 0.012 0.000 1.134 200 R CA 1.776 57.880 56.100 0.006 0.000 0.952 200 R CB -0.316 29.985 30.300 0.002 0.000 0.850 200 R HN 0.333 nan 8.270 nan 0.000 0.433 201 M N 0.260 119.869 119.600 0.015 0.000 2.202 201 M HA -0.198 4.301 4.480 0.032 0.000 0.262 201 M C 2.124 178.453 176.300 0.048 0.000 1.063 201 M CA 1.249 56.576 55.300 0.046 0.000 1.097 201 M CB -0.182 32.471 32.600 0.087 0.000 1.382 201 M HN 0.120 nan 8.290 nan 0.000 0.413 202 I N 0.158 120.745 120.570 0.029 0.000 2.233 202 I HA -0.247 3.943 4.170 0.032 0.000 0.243 202 I C 1.832 177.959 176.117 0.015 0.000 1.093 202 I CA 1.518 62.828 61.300 0.017 0.000 1.380 202 I CB -1.351 36.654 38.000 0.008 0.000 1.067 202 I HN 0.251 nan 8.210 nan 0.000 0.413 203 D N 1.072 121.481 120.400 0.014 0.000 2.123 203 D HA -0.184 4.476 4.640 0.032 0.000 0.196 203 D C 1.899 178.207 176.300 0.013 0.000 0.992 203 D CA 1.188 55.195 54.000 0.011 0.000 0.833 203 D CB -0.187 40.618 40.800 0.008 0.000 0.954 203 D HN 0.451 nan 8.370 nan 0.000 0.455 204 E N -0.381 119.829 120.200 0.017 0.000 2.511 204 E HA 0.144 4.514 4.350 0.032 0.000 0.196 204 E C 1.100 177.715 176.600 0.024 0.000 1.066 204 E CA 0.359 56.770 56.400 0.018 0.000 0.871 204 E CB 0.220 29.931 29.700 0.019 0.000 0.863 204 E HN 0.306 nan 8.360 nan 0.000 0.520 205 G N 0.900 109.715 108.800 0.026 0.000 2.148 205 G HA2 -0.299 3.680 3.960 0.032 0.000 0.254 205 G HA3 -0.299 3.680 3.960 0.032 0.000 0.254 205 G C 0.991 175.915 174.900 0.040 0.000 0.981 205 G CA 0.429 45.544 45.100 0.026 0.000 0.670 205 G HN 0.265 nan 8.290 nan 0.000 0.528 206 V N -0.221 119.731 119.914 0.063 0.000 2.719 206 V HA 0.287 4.427 4.120 0.032 0.000 0.252 206 V C 1.565 177.732 176.094 0.121 0.000 1.065 206 V CA 1.618 63.983 62.300 0.108 0.000 1.086 206 V CB -0.109 31.799 31.823 0.143 0.000 0.700 206 V HN 0.424 nan 8.190 nan 0.000 0.467 207 L N -0.266 121.004 121.223 0.079 0.000 2.319 207 L HA 0.612 4.972 4.340 0.032 0.000 0.267 207 L C 0.011 176.871 176.870 -0.017 0.000 1.011 207 L CA -0.319 54.526 54.840 0.008 0.000 0.818 207 L CB 2.199 44.248 42.059 -0.015 0.000 1.316 207 L HN 0.168 nan 8.230 nan 0.000 0.432 208 T N -3.139 111.384 114.554 -0.050 0.000 2.908 208 T HA 0.444 4.813 4.350 0.032 0.000 0.290 208 T C -2.359 172.310 174.700 -0.052 0.000 1.034 208 T CA -1.985 60.092 62.100 -0.038 0.000 1.010 208 T CB 2.118 70.968 68.868 -0.030 0.000 1.068 208 T HN 0.249 nan 8.240 nan 0.000 0.481 209 P HA 0.084 nan 4.420 nan 0.000 0.221 209 P C 1.450 178.734 177.300 -0.028 0.000 1.145 209 P CA 0.922 64.006 63.100 -0.026 0.000 0.795 209 P CB -0.203 31.491 31.700 -0.010 0.000 0.775 210 G N -1.296 107.486 108.800 -0.030 0.000 2.985 210 G HA2 -0.044 3.936 3.960 0.032 0.000 0.209 210 G HA3 -0.044 3.936 3.960 0.032 0.000 0.209 210 G C 0.005 174.881 174.900 -0.041 0.000 1.165 210 G CA -0.139 44.946 45.100 -0.025 0.000 0.776 210 G HN 0.156 nan 8.290 nan 0.000 0.541 211 D N 1.308 121.664 120.400 -0.073 0.000 2.493 211 D HA 0.237 4.897 4.640 0.032 0.000 0.240 211 D C 0.452 176.696 176.300 -0.092 0.000 1.142 211 D CA 0.568 54.502 54.000 -0.111 0.000 0.872 211 D CB 0.922 41.607 40.800 -0.192 0.000 1.173 211 D HN 0.539 nan 8.370 nan 0.000 0.467 212 N N -0.020 118.637 118.700 -0.071 0.000 2.934 212 N HA 0.092 4.852 4.740 0.032 0.000 0.253 212 N C 0.005 175.509 175.510 -0.011 0.000 1.466 212 N CA -0.833 52.210 53.050 -0.011 0.000 0.858 212 N CB 0.331 38.840 38.487 0.037 0.000 1.459 212 N HN 0.212 nan 8.380 nan 0.000 0.532 213 Y N 0.126 120.397 120.300 -0.048 0.000 2.145 213 Y HA 0.065 4.633 4.550 0.031 0.000 0.286 213 Y C 2.198 178.093 175.900 -0.009 0.000 1.145 213 Y CA 2.657 60.719 58.100 -0.063 0.000 1.148 213 Y CB -0.692 37.763 38.460 -0.007 0.000 0.981 213 Y HN 0.749 nan 8.280 nan 0.000 0.507 214 G N -1.348 107.542 108.800 0.151 0.000 2.440 214 G HA2 -0.260 3.719 3.960 0.032 0.000 0.218 214 G HA3 -0.260 3.719 3.960 0.032 0.000 0.218 214 G C 1.632 176.525 174.900 -0.011 0.000 1.154 214 G CA 1.540 46.697 45.100 0.095 0.000 0.767 214 G HN 0.431 nan 8.290 nan 0.000 0.552 215 T N 0.917 115.454 114.554 -0.028 0.000 2.737 215 T HA -0.113 4.257 4.350 0.032 0.000 0.265 215 T C 2.256 176.909 174.700 -0.079 0.000 1.038 215 T CA 1.303 63.378 62.100 -0.043 0.000 1.144 215 T CB -0.242 68.602 68.868 -0.040 0.000 0.866 215 T HN 0.256 nan 8.240 nan 0.000 0.434 216 M N 1.248 120.762 119.600 -0.143 0.000 2.082 216 M HA -0.207 4.292 4.480 0.032 0.000 0.258 216 M C 2.033 178.245 176.300 -0.146 0.000 1.069 216 M CA 2.167 57.361 55.300 -0.175 0.000 1.102 216 M CB -0.280 32.151 32.600 -0.280 0.000 1.336 216 M HN 0.088 nan 8.290 nan 0.000 0.404 217 D N -0.225 120.038 120.400 -0.227 0.000 2.117 217 D HA -0.133 4.527 4.640 0.032 0.000 0.198 217 D C 2.130 178.478 176.300 0.081 0.000 0.982 217 D CA 1.961 55.904 54.000 -0.095 0.000 0.828 217 D CB -0.035 40.631 40.800 -0.223 0.000 0.967 217 D HN 0.568 nan 8.370 nan 0.000 0.464 218 S N -0.737 114.982 115.700 0.031 0.000 2.387 218 S HA -0.113 4.377 4.470 0.032 0.000 0.226 218 S C 2.200 176.819 174.600 0.032 0.000 1.026 218 S CA 0.603 58.834 58.200 0.052 0.000 0.972 218 S CB -0.435 62.785 63.200 0.033 0.000 0.814 218 S HN 0.280 nan 8.310 nan 0.000 0.477 219 M N -0.126 119.480 119.600 0.009 0.000 2.132 219 M HA 0.055 4.554 4.480 0.032 0.000 0.263 219 M C 1.890 178.183 176.300 -0.011 0.000 1.065 219 M CA 1.514 56.808 55.300 -0.010 0.000 1.122 219 M CB -0.253 32.333 32.600 -0.024 0.000 1.365 219 M HN 0.419 nan 8.290 nan 0.000 0.411 220 F N 1.019 120.875 119.950 -0.156 0.000 2.134 220 F HA -0.207 4.339 4.527 0.031 0.000 0.299 220 F C 2.043 177.710 175.800 -0.221 0.000 1.097 220 F CA 1.758 59.606 58.000 -0.253 0.000 1.264 220 F CB -0.157 38.548 39.000 -0.492 0.000 1.001 220 F HN 0.006 nan 8.300 nan 0.000 0.479 221 K N -0.006 120.397 120.400 0.005 0.000 2.147 221 K HA -0.168 4.172 4.320 0.032 0.000 0.205 221 K C 1.567 178.142 176.600 -0.042 0.000 1.049 221 K CA 1.666 57.978 56.287 0.043 0.000 0.936 221 K CB -0.228 32.374 32.500 0.170 0.000 0.722 221 K HN 0.397 nan 8.250 nan 0.000 0.446 222 E N -0.437 119.730 120.200 -0.055 0.000 2.502 222 E HA 0.022 4.391 4.350 0.032 0.000 0.194 222 E C 0.609 177.158 176.600 -0.085 0.000 1.062 222 E CA 0.262 56.631 56.400 -0.052 0.000 0.867 222 E CB 0.394 30.076 29.700 -0.029 0.000 0.888 222 E HN 0.454 nan 8.360 nan 0.000 0.510 223 G N 1.483 110.183 108.800 -0.167 0.000 2.147 223 G HA2 -0.278 3.701 3.960 0.032 0.000 0.244 223 G HA3 -0.278 3.701 3.960 0.032 0.000 0.244 223 G C 0.516 175.375 174.900 -0.069 0.000 1.005 223 G CA 0.159 45.168 45.100 -0.152 0.000 0.713 223 G HN 0.309 nan 8.290 nan 0.000 0.515 224 L N -0.397 120.746 121.223 -0.133 0.000 3.066 224 L HA 0.639 4.998 4.340 0.032 0.000 0.265 224 L C 0.941 177.695 176.870 -0.193 0.000 1.232 224 L CA 0.383 55.124 54.840 -0.164 0.000 1.031 224 L CB 0.568 42.566 42.059 -0.101 0.000 1.379 224 L HN 0.463 nan 8.230 nan 0.000 0.563 225 A N -0.317 122.407 122.820 -0.162 0.000 2.353 225 A HA 0.757 5.097 4.320 0.032 0.000 0.299 225 A C 0.644 178.249 177.584 0.036 0.000 1.089 225 A CA 0.010 52.022 52.037 -0.042 0.000 0.736 225 A CB 1.496 20.564 19.000 0.113 0.000 1.195 225 A HN 0.162 nan 8.150 nan 0.000 0.447 226 A N 2.896 125.716 122.820 0.000 0.000 1.898 226 A HA 0.404 4.743 4.320 0.032 0.000 0.214 226 A C 0.851 178.635 177.584 0.333 0.000 1.183 226 A CA 1.134 53.257 52.037 0.144 0.000 0.622 226 A CB -0.119 18.921 19.000 0.066 0.000 0.824 226 A HN 0.766 nan 8.150 nan 0.000 0.444 227 M N -0.189 119.601 119.600 0.316 0.000 2.378 227 M HA 0.572 5.072 4.480 0.032 0.000 0.289 227 M C -1.007 175.487 176.300 0.323 0.000 1.136 227 M CA -0.352 55.166 55.300 0.363 0.000 0.917 227 M CB 2.579 35.395 32.600 0.361 0.000 1.669 227 M HN 0.417 nan 8.290 nan 0.000 0.461 228 I N -0.899 119.767 120.570 0.159 0.000 3.279 228 I HA 0.702 4.892 4.170 0.032 0.000 0.315 228 I C -1.525 174.625 176.117 0.056 0.000 1.187 228 I CA -1.155 60.147 61.300 0.003 0.000 0.953 228 I CB 2.456 40.307 38.000 -0.249 0.000 1.279 228 I HN 0.664 nan 8.210 nan 0.000 0.465 229 I N 2.913 123.488 120.570 0.008 0.000 2.382 229 I HA 0.496 4.685 4.170 0.032 0.000 0.285 229 I C -0.670 175.489 176.117 0.069 0.000 1.007 229 I CA -0.102 61.215 61.300 0.029 0.000 1.142 229 I CB 1.206 39.157 38.000 -0.081 0.000 1.289 229 I HN 0.579 nan 8.210 nan 0.000 0.453 230 N N 3.395 122.148 118.700 0.088 0.000 3.020 230 N HA 0.614 5.373 4.740 0.032 0.000 0.248 230 N C -0.797 174.672 175.510 -0.068 0.000 1.480 230 N CA -0.375 52.758 53.050 0.140 0.000 0.874 230 N CB 2.254 40.753 38.487 0.020 0.000 1.433 230 N HN 0.555 nan 8.380 nan 0.000 0.530 231 G N -0.286 108.055 108.800 -0.764 0.000 2.552 231 G HA2 0.430 4.409 3.960 0.032 0.000 0.318 231 G HA3 0.430 4.409 3.960 0.032 0.000 0.318 231 G C 0.825 174.807 174.900 -1.529 0.000 1.240 231 G CA -0.480 43.750 45.100 -1.451 0.000 1.002 231 G HN 0.498 nan 8.290 nan 0.000 0.493 232 L N -0.620 119.733 121.223 -1.449 0.000 2.265 232 L HA -0.063 4.296 4.340 0.032 0.000 0.215 232 L C 2.536 179.039 176.870 -0.612 0.000 1.117 232 L CA 1.198 55.361 54.840 -1.128 0.000 0.782 232 L CB -0.225 41.253 42.059 -0.969 0.000 0.914 232 L HN 0.854 nan 8.230 nan 0.000 0.441 233 W N -1.265 119.876 121.300 -0.265 0.000 2.468 233 W HA -0.034 4.641 4.660 0.026 0.000 0.262 233 W C 1.881 178.269 176.519 -0.218 0.000 1.241 233 W CA 0.645 57.870 57.345 -0.200 0.000 1.232 233 W CB -0.820 28.537 29.460 -0.172 0.000 1.124 233 W HN 0.006 nan 8.180 nan 0.000 0.597 234 A N 0.342 122.863 122.820 -0.499 0.000 2.252 234 A HA 0.184 4.523 4.320 0.032 0.000 0.213 234 A C 1.809 178.849 177.584 -0.908 0.000 1.188 234 A CA 0.236 51.925 52.037 -0.579 0.000 0.863 234 A CB -0.342 18.291 19.000 -0.613 0.000 0.893 234 A HN 0.213 nan 8.150 nan 0.000 0.495 235 I N 0.661 120.856 120.570 -0.625 0.000 2.315 235 I HA -0.197 3.993 4.170 0.032 0.000 0.248 235 I C 2.293 178.211 176.117 -0.333 0.000 1.117 235 I CA 1.610 62.599 61.300 -0.518 0.000 1.404 235 I CB -0.866 36.944 38.000 -0.317 0.000 1.071 235 I HN 0.447 nan 8.210 nan 0.000 0.419 236 K N 1.268 121.521 120.400 -0.245 0.000 2.057 236 K HA -0.197 4.143 4.320 0.032 0.000 0.207 236 K C 2.328 178.869 176.600 -0.098 0.000 1.049 236 K CA 2.035 58.247 56.287 -0.126 0.000 0.931 236 K CB 0.040 32.471 32.500 -0.116 0.000 0.714 236 K HN 0.368 nan 8.250 nan 0.000 0.440 237 S N -0.368 115.224 115.700 -0.180 0.000 2.399 237 S HA -0.159 4.331 4.470 0.032 0.000 0.231 237 S C 1.896 176.523 174.600 0.045 0.000 1.022 237 S CA 0.807 58.948 58.200 -0.098 0.000 0.983 237 S CB -0.522 62.590 63.200 -0.146 0.000 0.803 237 S HN 0.336 nan 8.310 nan 0.000 0.480 238 Y N 1.948 122.249 120.300 0.002 0.000 2.243 238 Y HA 0.259 4.831 4.550 0.037 0.000 0.293 238 Y C 2.549 178.509 175.900 0.101 0.000 1.124 238 Y CA 0.306 58.438 58.100 0.053 0.000 1.159 238 Y CB -0.893 37.581 38.460 0.024 0.000 1.008 238 Y HN 0.313 nan 8.280 nan 0.000 0.527 239 K N 0.410 120.961 120.400 0.250 0.000 2.026 239 K HA -0.182 4.157 4.320 0.032 0.000 0.208 239 K C 1.371 178.062 176.600 0.152 0.000 1.048 239 K CA 1.912 58.361 56.287 0.270 0.000 0.929 239 K CB -0.117 32.531 32.500 0.247 0.000 0.713 239 K HN 0.134 nan 8.250 nan 0.000 0.439 240 D N 0.307 120.767 120.400 0.099 0.000 2.178 240 D HA -0.116 4.544 4.640 0.032 0.000 0.201 240 D C 1.550 177.892 176.300 0.070 0.000 0.980 240 D CA 1.226 55.265 54.000 0.065 0.000 0.842 240 D CB -0.133 40.689 40.800 0.037 0.000 0.948 240 D HN 0.353 nan 8.370 nan 0.000 0.472 241 A N -0.180 122.698 122.820 0.097 0.000 2.209 241 A HA 0.316 4.655 4.320 0.032 0.000 0.212 241 A C 1.749 179.371 177.584 0.064 0.000 1.158 241 A CA 1.209 53.296 52.037 0.084 0.000 0.742 241 A CB -0.414 18.654 19.000 0.114 0.000 0.790 241 A HN 0.274 nan 8.150 nan 0.000 0.472 242 G N -0.936 107.913 108.800 0.081 0.000 2.137 242 G HA2 -0.180 3.799 3.960 0.032 0.000 0.237 242 G HA3 -0.180 3.799 3.960 0.032 0.000 0.237 242 G C -0.081 174.842 174.900 0.039 0.000 1.002 242 G CA 0.103 45.235 45.100 0.054 0.000 0.702 242 G HN 0.318 nan 8.290 nan 0.000 0.515 243 I N 0.858 121.477 120.570 0.081 0.000 2.416 243 I HA 0.167 4.356 4.170 0.032 0.000 0.288 243 I C 0.663 176.844 176.117 0.107 0.000 1.051 243 I CA -1.004 60.315 61.300 0.033 0.000 1.375 243 I CB 1.061 39.033 38.000 -0.048 0.000 1.407 243 I HN 0.134 nan 8.210 nan 0.000 0.516 244 N N 7.589 126.282 118.700 -0.012 0.000 2.895 244 N HA 0.039 4.798 4.740 0.032 0.000 0.277 244 N C -0.699 174.763 175.510 -0.081 0.000 1.185 244 N CA -0.206 52.798 53.050 -0.077 0.000 1.106 244 N CB -0.388 38.044 38.487 -0.091 0.000 1.422 244 N HN 0.365 nan 8.380 nan 0.000 0.521 245 Y N -0.323 119.956 120.300 -0.035 0.000 2.403 245 Y HA 0.836 5.404 4.550 0.030 0.000 0.323 245 Y C 0.641 176.392 175.900 -0.248 0.000 1.226 245 Y CA -1.365 56.700 58.100 -0.059 0.000 1.235 245 Y CB 0.731 39.280 38.460 0.148 0.000 1.248 245 Y HN 0.149 nan 8.280 nan 0.000 0.489 246 G N 0.630 109.093 108.800 -0.561 0.000 2.537 246 G HA2 0.631 4.610 3.960 0.032 0.000 0.308 246 G HA3 0.631 4.610 3.960 0.032 0.000 0.308 246 G C -1.999 172.543 174.900 -0.597 0.000 1.237 246 G CA -1.164 43.447 45.100 -0.815 0.000 0.968 246 G HN 0.706 nan 8.290 nan 0.000 0.481 247 V N -0.167 119.617 119.914 -0.217 0.000 2.709 247 V HA 0.852 4.991 4.120 0.032 0.000 0.308 247 V C 0.063 176.140 176.094 -0.029 0.000 1.062 247 V CA -0.483 61.735 62.300 -0.137 0.000 0.901 247 V CB 1.218 32.864 31.823 -0.295 0.000 1.003 247 V HN 1.354 nan 8.190 nan 0.000 0.425 248 A N 5.456 128.271 122.820 -0.008 0.000 2.556 248 A HA 1.003 5.343 4.320 0.032 0.000 0.294 248 A C -3.165 174.352 177.584 -0.112 0.000 1.091 248 A CA -1.868 50.151 52.037 -0.028 0.000 0.704 248 A CB 2.028 21.065 19.000 0.062 0.000 1.300 248 A HN 0.594 nan 8.150 nan 0.000 0.406 249 P HA 0.115 nan 4.420 nan 0.000 0.266 249 P C -0.349 176.893 177.300 -0.098 0.000 1.186 249 P CA 0.337 63.371 63.100 -0.111 0.000 0.767 249 P CB 0.144 31.790 31.700 -0.090 0.000 0.820 250 I N 4.252 124.752 120.570 -0.116 0.000 2.752 250 I HA -0.034 4.155 4.170 0.032 0.000 0.289 250 I C -1.699 174.356 176.117 -0.102 0.000 1.197 250 I CA -1.232 59.999 61.300 -0.115 0.000 1.432 250 I CB -0.253 37.630 38.000 -0.194 0.000 1.359 250 I HN 0.242 nan 8.210 nan 0.000 0.571 251 P HA 0.040 nan 4.420 nan 0.000 0.269 251 P C -0.674 176.583 177.300 -0.072 0.000 1.209 251 P CA -0.259 62.794 63.100 -0.079 0.000 0.776 251 P CB 0.363 32.012 31.700 -0.085 0.000 0.876 252 E N 1.143 121.300 120.200 -0.072 0.000 2.534 252 E HA -0.085 4.284 4.350 0.032 0.000 0.264 252 E C 0.990 177.548 176.600 -0.070 0.000 0.981 252 E CA 0.097 56.450 56.400 -0.078 0.000 0.948 252 E CB 0.186 29.849 29.700 -0.062 0.000 0.934 252 E HN 0.399 nan 8.360 nan 0.000 0.459 253 L N 1.572 122.725 121.223 -0.116 0.000 2.156 253 L HA -0.060 4.300 4.340 0.032 0.000 0.208 253 L C 0.867 177.718 176.870 -0.031 0.000 1.095 253 L CA 1.251 56.016 54.840 -0.124 0.000 0.770 253 L CB -0.226 41.562 42.059 -0.453 0.000 0.914 253 L HN 0.537 nan 8.230 nan 0.000 0.439 254 E N -1.681 118.501 120.200 -0.029 0.000 2.429 254 E HA 0.337 4.707 4.350 0.032 0.000 0.276 254 E C -2.546 174.056 176.600 0.003 0.000 0.953 254 E CA -2.295 54.123 56.400 0.031 0.000 0.787 254 E CB 2.007 31.764 29.700 0.095 0.000 1.307 254 E HN -0.251 nan 8.360 nan 0.000 0.458 255 P HA 0.018 nan 4.420 nan 0.000 0.264 255 P C 0.445 177.744 177.300 -0.002 0.000 1.193 255 P CA 0.997 64.096 63.100 -0.002 0.000 0.763 255 P CB 0.280 31.981 31.700 0.002 0.000 0.810 256 G N 1.678 110.471 108.800 -0.012 0.000 2.168 256 G HA2 -0.211 3.768 3.960 0.032 0.000 0.263 256 G HA3 -0.211 3.768 3.960 0.032 0.000 0.263 256 G C -0.057 174.833 174.900 -0.017 0.000 0.977 256 G CA -0.002 45.090 45.100 -0.012 0.000 0.659 256 G HN 0.532 nan 8.290 nan 0.000 0.533 257 V N 2.463 122.360 119.914 -0.029 0.000 2.398 257 V HA 0.460 4.600 4.120 0.032 0.000 0.282 257 V C -1.890 174.145 176.094 -0.098 0.000 1.014 257 V CA -1.330 60.941 62.300 -0.048 0.000 0.838 257 V CB 2.152 33.959 31.823 -0.027 0.000 1.018 257 V HN 0.190 nan 8.190 nan 0.000 0.432 258 P HA 0.445 nan 4.420 nan 0.000 0.278 258 P C -0.243 176.956 177.300 -0.168 0.000 1.258 258 P CA -0.267 62.763 63.100 -0.117 0.000 0.811 258 P CB 1.259 32.904 31.700 -0.092 0.000 1.063 259 A N 1.697 124.405 122.820 -0.187 0.000 2.406 259 A HA 0.266 4.606 4.320 0.032 0.000 0.243 259 A C 0.332 177.783 177.584 -0.222 0.000 1.082 259 A CA -0.017 51.870 52.037 -0.250 0.000 0.786 259 A CB -0.275 18.538 19.000 -0.310 0.000 1.029 259 A HN 0.566 nan 8.150 nan 0.000 0.495 260 K N 1.868 122.113 120.400 -0.258 0.000 2.753 260 K HA 0.304 4.643 4.320 0.032 0.000 0.185 260 K C -2.803 173.616 176.600 -0.303 0.000 1.071 260 K CA -1.767 54.387 56.287 -0.223 0.000 0.999 260 K CB 1.100 33.494 32.500 -0.178 0.000 1.244 260 K HN 0.520 nan 8.250 nan 0.000 0.594 261 P HA 0.020 nan 4.420 nan 0.000 0.272 261 P C -0.363 176.790 177.300 -0.245 0.000 1.230 261 P CA -0.260 62.653 63.100 -0.312 0.000 0.788 261 P CB 0.495 32.077 31.700 -0.197 0.000 0.949 262 F N 0.130 119.934 119.950 -0.244 0.000 2.553 262 F HA 0.041 4.587 4.527 0.032 0.000 0.356 262 F C 0.881 176.661 175.800 -0.035 0.000 1.142 262 F CA 0.303 58.224 58.000 -0.132 0.000 1.322 262 F CB 0.002 38.900 39.000 -0.169 0.000 1.126 262 F HN -0.032 nan 8.300 nan 0.000 0.599 263 V N 2.604 122.687 119.914 0.282 0.000 2.427 263 V HA 0.670 4.809 4.120 0.032 0.000 0.286 263 V C 0.439 176.699 176.094 0.277 0.000 1.034 263 V CA -0.733 61.692 62.300 0.208 0.000 0.893 263 V CB 1.161 33.054 31.823 0.117 0.000 0.982 263 V HN 0.888 nan 8.190 nan 0.000 0.452 264 G N 2.998 111.946 108.800 0.246 0.000 2.420 264 G HA2 0.650 4.629 3.960 0.032 0.000 0.331 264 G HA3 0.650 4.629 3.960 0.032 0.000 0.331 264 G C -1.219 173.765 174.900 0.139 0.000 1.168 264 G CA -0.525 44.724 45.100 0.248 0.000 0.936 264 G HN 0.562 nan 8.290 nan 0.000 0.479 265 V N 2.124 122.163 119.914 0.209 0.000 2.487 265 V HA 0.398 4.538 4.120 0.032 0.000 0.298 265 V C -0.635 175.540 176.094 0.135 0.000 1.028 265 V CA -0.944 61.410 62.300 0.091 0.000 0.860 265 V CB 1.590 33.419 31.823 0.011 0.000 0.991 265 V HN 0.663 nan 8.190 nan 0.000 0.427 266 Q N 2.414 122.189 119.800 -0.041 0.000 2.230 266 Q HA 0.782 5.141 4.340 0.032 0.000 0.253 266 Q C 0.169 176.104 176.000 -0.107 0.000 0.919 266 Q CA -0.162 55.547 55.803 -0.156 0.000 0.908 266 Q CB 2.411 30.859 28.738 -0.483 0.000 1.245 266 Q HN 1.027 nan 8.270 nan 0.000 0.437 267 G N 0.805 109.583 108.800 -0.036 0.000 2.608 267 G HA2 0.600 4.579 3.960 0.032 0.000 0.291 267 G HA3 0.600 4.579 3.960 0.032 0.000 0.291 267 G C -1.739 172.941 174.900 -0.367 0.000 1.425 267 G CA -0.675 44.221 45.100 -0.340 0.000 0.787 267 G HN 0.325 nan 8.290 nan 0.000 0.484 268 F N 0.351 120.163 119.950 -0.231 0.000 2.420 268 F HA 0.731 5.271 4.527 0.022 0.000 0.342 268 F C 0.686 176.393 175.800 -0.154 0.000 1.113 268 F CA -0.400 57.531 58.000 -0.116 0.000 1.059 268 F CB 2.100 41.059 39.000 -0.067 0.000 1.128 268 F HN 0.009 nan 8.300 nan 0.000 0.475 269 M N 4.292 123.942 119.600 0.084 0.000 2.530 269 M HA 0.533 5.032 4.480 0.032 0.000 0.307 269 M C -1.038 175.275 176.300 0.022 0.000 1.161 269 M CA -0.491 54.848 55.300 0.065 0.000 0.903 269 M CB 2.758 35.409 32.600 0.084 0.000 1.711 269 M HN 0.399 nan 8.290 nan 0.000 0.451 270 I N 1.975 122.576 120.570 0.051 0.000 2.377 270 I HA 0.250 4.440 4.170 0.032 0.000 0.293 270 I C 0.007 176.174 176.117 0.084 0.000 0.987 270 I CA -0.797 60.523 61.300 0.033 0.000 1.185 270 I CB 1.419 39.436 38.000 0.029 0.000 1.341 270 I HN 0.619 nan 8.210 nan 0.000 0.455 271 N N 4.965 123.720 118.700 0.092 0.000 2.427 271 N HA 0.095 4.854 4.740 0.032 0.000 0.269 271 N C 0.769 176.356 175.510 0.129 0.000 1.235 271 N CA 0.181 53.370 53.050 0.232 0.000 0.934 271 N CB 1.464 40.078 38.487 0.212 0.000 1.121 271 N HN 0.758 nan 8.380 nan 0.000 0.480 272 A N 4.935 127.843 122.820 0.146 0.000 2.070 272 A HA -0.100 4.240 4.320 0.032 0.000 0.220 272 A C 1.617 179.230 177.584 0.049 0.000 1.159 272 A CA 1.118 53.213 52.037 0.098 0.000 0.656 272 A CB -0.093 18.979 19.000 0.121 0.000 0.800 272 A HN 0.646 nan 8.150 nan 0.000 0.453 273 K N 0.415 120.828 120.400 0.022 0.000 2.404 273 K HA 0.103 4.443 4.320 0.032 0.000 0.194 273 K C 0.682 177.267 176.600 -0.024 0.000 1.023 273 K CA 0.241 56.518 56.287 -0.016 0.000 1.094 273 K CB -0.195 32.266 32.500 -0.065 0.000 0.841 273 K HN 0.362 nan 8.250 nan 0.000 0.523 274 S N 2.919 118.610 115.700 -0.014 0.000 2.564 274 S HA 0.133 4.623 4.470 0.032 0.000 0.278 274 S C -1.523 173.063 174.600 -0.023 0.000 1.333 274 S CA -1.170 57.012 58.200 -0.030 0.000 1.048 274 S CB 0.888 64.067 63.200 -0.036 0.000 0.900 274 S HN 0.006 nan 8.310 nan 0.000 0.505 275 P HA 0.109 nan 4.420 nan 0.000 0.245 275 P C -0.122 177.166 177.300 -0.020 0.000 1.212 275 P CA 0.395 63.484 63.100 -0.019 0.000 0.774 275 P CB 0.012 31.701 31.700 -0.019 0.000 0.999 276 N N 0.077 118.758 118.700 -0.032 0.000 2.328 276 N HA 0.108 4.868 4.740 0.032 0.000 0.247 276 N C 1.042 176.528 175.510 -0.039 0.000 1.165 276 N CA -0.074 52.954 53.050 -0.037 0.000 0.873 276 N CB 0.259 38.711 38.487 -0.059 0.000 1.125 276 N HN 0.156 nan 8.380 nan 0.000 0.513 277 K N 0.086 120.471 120.400 -0.024 0.000 2.147 277 K HA -0.097 4.242 4.320 0.032 0.000 0.205 277 K C 1.986 178.574 176.600 -0.019 0.000 1.049 277 K CA 1.165 57.441 56.287 -0.019 0.000 0.936 277 K CB 0.081 32.581 32.500 -0.001 0.000 0.722 277 K HN 0.124 nan 8.250 nan 0.000 0.446 278 V N -0.719 119.189 119.914 -0.010 0.000 2.379 278 V HA -0.123 4.016 4.120 0.032 0.000 0.245 278 V C 1.921 178.015 176.094 -0.001 0.000 1.044 278 V CA 1.365 63.664 62.300 -0.002 0.000 1.036 278 V CB -0.475 31.353 31.823 0.009 0.000 0.664 278 V HN 0.282 nan 8.190 nan 0.000 0.453 279 I N 0.790 121.360 120.570 -0.000 0.000 2.439 279 I HA 0.007 4.197 4.170 0.032 0.000 0.251 279 I C 2.556 178.654 176.117 -0.032 0.000 1.139 279 I CA 1.371 62.681 61.300 0.016 0.000 1.438 279 I CB -0.333 37.690 38.000 0.037 0.000 1.085 279 I HN 0.356 nan 8.210 nan 0.000 0.427 280 A N 0.391 123.167 122.820 -0.072 0.000 1.930 280 A HA -0.232 4.107 4.320 0.032 0.000 0.217 280 A C 2.201 179.749 177.584 -0.060 0.000 1.175 280 A CA 1.757 53.731 52.037 -0.105 0.000 0.627 280 A CB -0.585 18.353 19.000 -0.104 0.000 0.815 280 A HN 0.513 nan 8.150 nan 0.000 0.443 281 M N -0.322 119.243 119.600 -0.057 0.000 2.175 281 M HA -0.080 4.420 4.480 0.032 0.000 0.264 281 M C 1.782 178.023 176.300 -0.099 0.000 1.063 281 M CA 2.116 57.366 55.300 -0.084 0.000 1.119 281 M CB -0.399 32.164 32.600 -0.061 0.000 1.377 281 M HN 0.457 nan 8.290 nan 0.000 0.415 282 E N -0.620 119.553 120.200 -0.044 0.000 2.047 282 E HA -0.204 4.165 4.350 0.032 0.000 0.191 282 E C 1.839 178.415 176.600 -0.039 0.000 0.987 282 E CA 1.556 57.943 56.400 -0.021 0.000 0.799 282 E CB -0.636 29.071 29.700 0.012 0.000 0.752 282 E HN 0.499 nan 8.360 nan 0.000 0.449 283 F N 0.659 120.433 119.950 -0.293 0.000 2.065 283 F HA -0.208 4.348 4.527 0.049 0.000 0.298 283 F C 1.864 177.484 175.800 -0.300 0.000 1.112 283 F CA 1.755 59.446 58.000 -0.514 0.000 1.212 283 F CB -0.202 38.298 39.000 -0.833 0.000 0.975 283 F HN 0.062 nan 8.300 nan 0.000 0.476 284 L N -0.707 120.383 121.223 -0.221 0.000 2.044 284 L HA -0.142 4.217 4.340 0.032 0.000 0.205 284 L C 2.515 179.115 176.870 -0.451 0.000 1.075 284 L CA 1.828 56.435 54.840 -0.388 0.000 0.747 284 L CB -1.206 40.679 42.059 -0.290 0.000 0.903 284 L HN 0.323 nan 8.230 nan 0.000 0.435 285 T N -4.784 109.496 114.554 -0.457 0.000 3.009 285 T HA 0.018 4.388 4.350 0.032 0.000 0.258 285 T C 1.520 176.068 174.700 -0.254 0.000 1.063 285 T CA 0.482 62.156 62.100 -0.711 0.000 1.139 285 T CB -0.038 68.279 68.868 -0.919 0.000 0.890 285 T HN 0.128 nan 8.240 nan 0.000 0.471 286 N N -0.554 118.092 118.700 -0.090 0.000 2.220 286 N HA 0.304 5.064 4.740 0.032 0.000 0.195 286 N C 0.318 175.941 175.510 0.189 0.000 1.123 286 N CA 0.070 53.173 53.050 0.089 0.000 0.874 286 N CB 0.642 39.219 38.487 0.150 0.000 0.995 286 N HN 0.440 nan 8.380 nan 0.000 0.498 287 F N 0.239 120.120 119.950 -0.116 0.000 2.268 287 F HA 0.318 4.899 4.527 0.090 0.000 0.262 287 F C 1.605 177.249 175.800 -0.261 0.000 0.910 287 F CA 0.011 57.936 58.000 -0.124 0.000 1.142 287 F CB -0.225 38.703 39.000 -0.119 0.000 1.229 287 F HN -0.272 nan 8.300 nan 0.000 0.781 288 I N 1.493 121.682 120.570 -0.635 0.000 2.315 288 I HA -0.119 4.070 4.170 0.032 0.000 0.248 288 I C 2.466 178.373 176.117 -0.350 0.000 1.117 288 I CA 1.593 62.447 61.300 -0.744 0.000 1.404 288 I CB -1.793 35.625 38.000 -0.970 0.000 1.071 288 I HN 0.305 nan 8.210 nan 0.000 0.419 289 A N 0.650 123.371 122.820 -0.165 0.000 2.209 289 A HA -0.060 4.280 4.320 0.032 0.000 0.212 289 A C 1.318 179.014 177.584 0.186 0.000 1.158 289 A CA 0.077 52.230 52.037 0.192 0.000 0.742 289 A CB -0.441 18.747 19.000 0.314 0.000 0.790 289 A HN 0.295 nan 8.150 nan 0.000 0.472 290 R N 0.059 120.560 120.500 0.002 0.000 2.590 290 R HA 0.076 4.435 4.340 0.032 0.000 0.274 290 R C 1.246 177.526 176.300 -0.033 0.000 1.061 290 R CA 0.147 56.240 56.100 -0.010 0.000 1.081 290 R CB 0.529 30.795 30.300 -0.058 0.000 0.984 290 R HN 0.424 nan 8.270 nan 0.000 0.448 291 K N 2.584 122.962 120.400 -0.037 0.000 2.059 291 K HA -0.308 4.032 4.320 0.032 0.000 0.212 291 K C 1.708 178.307 176.600 -0.002 0.000 1.050 291 K CA 2.249 58.506 56.287 -0.049 0.000 0.927 291 K CB 0.021 32.479 32.500 -0.070 0.000 0.714 291 K HN 0.646 nan 8.250 nan 0.000 0.447 292 E N -0.573 119.624 120.200 -0.004 0.000 2.077 292 E HA -0.165 4.204 4.350 0.032 0.000 0.193 292 E C 1.572 178.195 176.600 0.039 0.000 0.989 292 E CA 1.912 58.334 56.400 0.037 0.000 0.800 292 E CB 0.017 29.727 29.700 0.016 0.000 0.746 292 E HN 0.372 nan 8.360 nan 0.000 0.452 293 T N 1.009 115.519 114.554 -0.073 0.000 2.812 293 T HA -0.100 4.269 4.350 0.032 0.000 0.264 293 T C 1.823 176.481 174.700 -0.070 0.000 1.042 293 T CA 1.134 63.132 62.100 -0.170 0.000 1.140 293 T CB -0.062 68.533 68.868 -0.455 0.000 0.870 293 T HN 0.161 nan 8.240 nan 0.000 0.445 294 M N 0.321 119.916 119.600 -0.008 0.000 2.159 294 M HA -0.045 4.454 4.480 0.032 0.000 0.263 294 M C 2.162 178.560 176.300 0.163 0.000 1.063 294 M CA 1.405 56.758 55.300 0.089 0.000 1.110 294 M CB -0.967 31.684 32.600 0.085 0.000 1.374 294 M HN 0.308 nan 8.290 nan 0.000 0.411 295 Y N 1.373 121.694 120.300 0.036 0.000 2.200 295 Y HA -0.183 4.364 4.550 -0.006 0.000 0.290 295 Y C 2.217 178.195 175.900 0.130 0.000 1.137 295 Y CA 1.714 59.865 58.100 0.085 0.000 1.163 295 Y CB -0.221 38.258 38.460 0.032 0.000 0.988 295 Y HN 0.155 nan 8.280 nan 0.000 0.518 296 K N -0.055 120.329 120.400 -0.027 0.000 2.097 296 K HA -0.148 4.191 4.320 0.032 0.000 0.206 296 K C 2.069 178.614 176.600 -0.093 0.000 1.049 296 K CA 1.782 58.008 56.287 -0.101 0.000 0.933 296 K CB -0.274 32.211 32.500 -0.026 0.000 0.717 296 K HN 0.367 nan 8.250 nan 0.000 0.442 297 I N 0.174 120.722 120.570 -0.035 0.000 2.179 297 I HA -0.322 3.868 4.170 0.032 0.000 0.242 297 I C 2.390 178.507 176.117 -0.000 0.000 1.088 297 I CA 1.288 62.569 61.300 -0.033 0.000 1.357 297 I CB -0.340 37.642 38.000 -0.030 0.000 1.051 297 I HN 0.150 nan 8.210 nan 0.000 0.409 298 Y N 1.788 122.065 120.300 -0.038 0.000 2.128 298 Y HA -0.272 4.276 4.550 -0.003 0.000 0.284 298 Y C 2.314 178.151 175.900 -0.106 0.000 1.154 298 Y CA 1.711 59.795 58.100 -0.027 0.000 1.149 298 Y CB -0.412 38.043 38.460 -0.008 0.000 0.976 298 Y HN 0.013 nan 8.280 nan 0.000 0.505 299 L N -0.222 120.807 121.223 -0.322 0.000 2.079 299 L HA -0.238 4.122 4.340 0.032 0.000 0.210 299 L C 2.702 179.398 176.870 -0.289 0.000 1.081 299 L CA 1.262 55.883 54.840 -0.365 0.000 0.752 299 L CB -0.859 41.019 42.059 -0.302 0.000 0.896 299 L HN 0.401 nan 8.230 nan 0.000 0.433 300 A N -1.558 121.139 122.820 -0.206 0.000 2.021 300 A HA -0.102 4.237 4.320 0.032 0.000 0.216 300 A C 0.756 178.258 177.584 -0.137 0.000 1.163 300 A CA 1.053 53.008 52.037 -0.137 0.000 0.676 300 A CB 0.017 18.966 19.000 -0.084 0.000 0.818 300 A HN 0.348 nan 8.150 nan 0.000 0.453 301 D N -1.086 119.217 120.400 -0.162 0.000 2.586 301 D HA 0.183 4.842 4.640 0.032 0.000 0.254 301 D C -2.836 173.386 176.300 -0.130 0.000 1.248 301 D CA -1.524 52.424 54.000 -0.087 0.000 0.843 301 D CB 1.022 41.830 40.800 0.012 0.000 1.332 301 D HN 0.040 nan 8.370 nan 0.000 0.523 302 P HA 0.080 nan 4.420 nan 0.000 0.238 302 P C -0.005 177.227 177.300 -0.113 0.000 1.714 302 P CA -0.061 62.687 63.100 -0.588 0.000 0.908 302 P CB -0.247 31.070 31.700 -0.640 0.000 1.893 303 R N 0.186 120.716 120.500 0.049 0.000 2.580 303 R HA 0.416 4.775 4.340 0.032 0.000 0.267 303 R C 0.633 177.048 176.300 0.191 0.000 1.125 303 R CA -1.114 55.017 56.100 0.052 0.000 1.188 303 R CB 0.412 30.733 30.300 0.034 0.000 1.155 303 R HN 0.184 nan 8.270 nan 0.000 0.586 304 L N 2.900 124.178 121.223 0.092 0.000 2.500 304 L HA 0.164 4.523 4.340 0.032 0.000 0.272 304 L C -2.025 174.924 176.870 0.132 0.000 1.149 304 L CA -1.835 53.071 54.840 0.109 0.000 0.897 304 L CB 0.067 42.153 42.059 0.044 0.000 1.178 304 L HN 0.189 nan 8.230 nan 0.000 0.473 305 P HA -0.021 nan 4.420 nan 0.000 0.267 305 P C 0.068 177.506 177.300 0.229 0.000 1.200 305 P CA 0.060 63.272 63.100 0.186 0.000 0.772 305 P CB 0.983 32.750 31.700 0.111 0.000 0.855 306 A N 3.681 126.649 122.820 0.246 0.000 2.132 306 A HA 0.033 4.372 4.320 0.032 0.000 0.213 306 A C 1.037 178.727 177.584 0.176 0.000 1.154 306 A CA 0.552 52.800 52.037 0.351 0.000 0.753 306 A CB -0.246 18.992 19.000 0.396 0.000 0.826 306 A HN 0.406 nan 8.150 nan 0.000 0.469 307 R N 0.489 120.902 120.500 -0.145 0.000 2.234 307 R HA 0.169 4.529 4.340 0.032 0.000 0.324 307 R C 1.042 177.103 176.300 -0.397 0.000 1.054 307 R CA -0.137 55.618 56.100 -0.576 0.000 0.912 307 R CB 0.884 30.804 30.300 -0.633 0.000 1.030 307 R HN 0.444 nan 8.270 nan 0.000 0.455 308 K N 2.540 122.532 120.400 -0.680 0.000 2.063 308 K HA -0.195 4.144 4.320 0.032 0.000 0.208 308 K C 1.123 177.566 176.600 -0.262 0.000 1.048 308 K CA 2.217 58.117 56.287 -0.645 0.000 0.928 308 K CB 0.099 32.132 32.500 -0.778 0.000 0.713 308 K HN 0.620 nan 8.250 nan 0.000 0.442 309 D N -0.009 120.234 120.400 -0.262 0.000 2.312 309 D HA -0.104 4.556 4.640 0.032 0.000 0.211 309 D C 1.667 177.880 176.300 -0.145 0.000 0.964 309 D CA 0.723 54.617 54.000 -0.176 0.000 0.877 309 D CB -0.033 40.666 40.800 -0.168 0.000 0.924 309 D HN 0.166 nan 8.370 nan 0.000 0.515 310 V N 0.323 120.155 119.914 -0.136 0.000 2.500 310 V HA -0.056 4.083 4.120 0.032 0.000 0.243 310 V C 2.451 178.497 176.094 -0.079 0.000 1.039 310 V CA 0.696 62.949 62.300 -0.079 0.000 1.053 310 V CB -0.458 31.358 31.823 -0.011 0.000 0.695 310 V HN 0.156 nan 8.190 nan 0.000 0.463 311 L N 0.656 121.856 121.223 -0.038 0.000 2.079 311 L HA -0.185 4.174 4.340 0.032 0.000 0.210 311 L C 2.273 179.123 176.870 -0.033 0.000 1.081 311 L CA 2.010 56.847 54.840 -0.005 0.000 0.752 311 L CB -0.632 41.526 42.059 0.165 0.000 0.896 311 L HN 0.351 nan 8.230 nan 0.000 0.433 312 E N -0.660 119.519 120.200 -0.035 0.000 2.130 312 E HA -0.247 4.123 4.350 0.032 0.000 0.196 312 E C 2.193 178.752 176.600 -0.068 0.000 0.998 312 E CA 1.728 58.101 56.400 -0.044 0.000 0.806 312 E CB -0.252 29.412 29.700 -0.060 0.000 0.738 312 E HN 0.555 nan 8.360 nan 0.000 0.459 313 L N -0.122 121.038 121.223 -0.105 0.000 2.131 313 L HA -0.114 4.245 4.340 0.032 0.000 0.210 313 L C 2.001 178.826 176.870 -0.075 0.000 1.092 313 L CA 0.784 55.549 54.840 -0.124 0.000 0.759 313 L CB -0.184 41.735 42.059 -0.233 0.000 0.903 313 L HN 0.185 nan 8.230 nan 0.000 0.435 314 V N -3.705 116.147 119.914 -0.103 0.000 3.276 314 V HA 0.088 4.228 4.120 0.032 0.000 0.319 314 V C 1.758 177.828 176.094 -0.039 0.000 1.427 314 V CA -0.148 62.093 62.300 -0.097 0.000 1.102 314 V CB -0.193 31.408 31.823 -0.371 0.000 1.020 314 V HN 0.419 nan 8.190 nan 0.000 0.456 315 K N 0.099 120.485 120.400 -0.024 0.000 2.362 315 K HA -0.048 4.292 4.320 0.032 0.000 0.200 315 K C 1.012 177.625 176.600 0.023 0.000 1.046 315 K CA 1.688 57.978 56.287 0.004 0.000 0.952 315 K CB -0.225 32.279 32.500 0.007 0.000 0.753 315 K HN 0.447 nan 8.250 nan 0.000 0.466 316 D N 1.122 121.537 120.400 0.024 0.000 2.348 316 D HA -0.077 4.582 4.640 0.032 0.000 0.211 316 D C 0.107 176.438 176.300 0.052 0.000 0.998 316 D CA 0.202 54.221 54.000 0.033 0.000 0.873 316 D CB -0.172 40.644 40.800 0.026 0.000 0.925 316 D HN 0.240 nan 8.370 nan 0.000 0.524 317 N N 2.681 121.425 118.700 0.073 0.000 2.411 317 N HA -0.047 4.713 4.740 0.032 0.000 0.261 317 N C -1.476 174.098 175.510 0.106 0.000 1.248 317 N CA -0.899 52.215 53.050 0.107 0.000 0.885 317 N CB 1.846 40.432 38.487 0.165 0.000 1.062 317 N HN -0.061 nan 8.380 nan 0.000 0.471 318 P HA -0.091 nan 4.420 nan 0.000 0.220 318 P C 0.253 177.620 177.300 0.113 0.000 1.148 318 P CA 1.007 64.152 63.100 0.075 0.000 0.803 318 P CB 0.472 32.195 31.700 0.039 0.000 0.782 319 D N -0.045 120.468 120.400 0.187 0.000 2.123 319 D HA -0.087 4.573 4.640 0.032 0.000 0.200 319 D C 2.199 178.716 176.300 0.362 0.000 0.976 319 D CA 0.809 54.994 54.000 0.309 0.000 0.831 319 D CB -0.945 40.095 40.800 0.399 0.000 0.974 319 D HN 0.003 nan 8.370 nan 0.000 0.469 320 V N 0.987 121.061 119.914 0.267 0.000 2.287 320 V HA -0.222 3.917 4.120 0.032 0.000 0.248 320 V C 2.694 178.887 176.094 0.166 0.000 1.053 320 V CA 1.107 63.538 62.300 0.219 0.000 1.027 320 V CB -0.523 31.392 31.823 0.152 0.000 0.646 320 V HN 0.051 nan 8.190 nan 0.000 0.447 321 V N 0.250 120.234 119.914 0.116 0.000 2.255 321 V HA -0.296 3.844 4.120 0.032 0.000 0.247 321 V C 2.688 178.811 176.094 0.047 0.000 1.051 321 V CA 2.288 64.628 62.300 0.066 0.000 1.018 321 V CB -1.143 30.707 31.823 0.045 0.000 0.641 321 V HN 0.576 nan 8.190 nan 0.000 0.445 322 A N -0.896 121.941 122.820 0.028 0.000 1.898 322 A HA -0.139 4.200 4.320 0.032 0.000 0.216 322 A C 2.018 179.523 177.584 -0.132 0.000 1.181 322 A CA 1.651 53.641 52.037 -0.080 0.000 0.620 322 A CB -0.666 18.239 19.000 -0.157 0.000 0.819 322 A HN 0.462 nan 8.150 nan 0.000 0.442 323 F N 0.540 120.496 119.950 0.010 0.000 2.259 323 F HA -0.083 4.466 4.527 0.037 0.000 0.298 323 F C 2.714 178.506 175.800 -0.014 0.000 1.088 323 F CA 1.728 59.722 58.000 -0.010 0.000 1.358 323 F CB -0.791 38.201 39.000 -0.013 0.000 1.040 323 F HN 0.124 nan 8.300 nan 0.000 0.505 324 T N -0.840 113.809 114.554 0.159 0.000 2.746 324 T HA -0.273 4.096 4.350 0.032 0.000 0.267 324 T C 1.892 176.608 174.700 0.026 0.000 1.039 324 T CA 1.644 63.784 62.100 0.067 0.000 1.142 324 T CB -0.301 68.590 68.868 0.038 0.000 0.866 324 T HN 0.163 nan 8.240 nan 0.000 0.444 325 Q N 1.019 120.826 119.800 0.011 0.000 2.084 325 Q HA -0.058 4.302 4.340 0.032 0.000 0.202 325 Q C 2.449 178.433 176.000 -0.027 0.000 0.978 325 Q CA 1.934 57.727 55.803 -0.017 0.000 0.844 325 Q CB -0.695 28.026 28.738 -0.028 0.000 0.898 325 Q HN 0.393 nan 8.270 nan 0.000 0.426 326 S N -0.898 114.783 115.700 -0.031 0.000 2.356 326 S HA -0.118 4.372 4.470 0.032 0.000 0.223 326 S C 1.892 176.486 174.600 -0.009 0.000 1.032 326 S CA 1.268 59.445 58.200 -0.038 0.000 1.005 326 S CB -0.586 62.586 63.200 -0.046 0.000 0.867 326 S HN 0.588 nan 8.310 nan 0.000 0.449 327 A N 1.137 123.977 122.820 0.033 0.000 1.972 327 A HA -0.048 4.292 4.320 0.032 0.000 0.219 327 A C 2.366 179.949 177.584 -0.003 0.000 1.169 327 A CA 2.046 54.100 52.037 0.029 0.000 0.635 327 A CB -1.116 17.912 19.000 0.046 0.000 0.810 327 A HN 0.794 nan 8.150 nan 0.000 0.446 328 S N -0.364 115.328 115.700 -0.013 0.000 2.400 328 S HA -0.149 4.340 4.470 0.032 0.000 0.232 328 S C 1.674 176.258 174.600 -0.027 0.000 1.025 328 S CA 1.751 59.938 58.200 -0.023 0.000 0.993 328 S CB -0.540 62.645 63.200 -0.024 0.000 0.808 328 S HN 0.515 nan 8.310 nan 0.000 0.478 329 M N 1.414 120.992 119.600 -0.037 0.000 2.495 329 M HA 0.322 4.822 4.480 0.032 0.000 0.237 329 M C 1.123 177.388 176.300 -0.059 0.000 1.131 329 M CA 0.135 55.404 55.300 -0.051 0.000 1.032 329 M CB 0.345 32.904 32.600 -0.068 0.000 1.513 329 M HN 0.466 nan 8.290 nan 0.000 0.488 330 G N -0.574 108.201 108.800 -0.043 0.000 2.642 330 G HA2 0.550 4.530 3.960 0.032 0.000 0.291 330 G HA3 0.550 4.530 3.960 0.032 0.000 0.291 330 G C -1.061 173.835 174.900 -0.006 0.000 1.345 330 G CA -0.317 44.755 45.100 -0.045 0.000 1.043 330 G HN 0.054 nan 8.290 nan 0.000 0.528 331 T N 0.813 115.385 114.554 0.031 0.000 2.952 331 T HA 0.594 4.963 4.350 0.032 0.000 0.305 331 T C -2.850 171.976 174.700 0.210 0.000 1.064 331 T CA -1.295 60.861 62.100 0.093 0.000 1.008 331 T CB 2.070 70.985 68.868 0.077 0.000 1.078 331 T HN 0.309 nan 8.240 nan 0.000 0.459 332 P HA 0.116 nan 4.420 nan 0.000 0.265 332 P C 0.032 177.525 177.300 0.321 0.000 1.193 332 P CA -0.115 63.115 63.100 0.217 0.000 0.765 332 P CB 0.322 32.078 31.700 0.094 0.000 0.823 333 M N 4.459 124.255 119.600 0.327 0.000 2.250 333 M HA 0.067 4.566 4.480 0.032 0.000 0.337 333 M C -1.812 174.605 176.300 0.195 0.000 1.161 333 M CA -0.940 54.393 55.300 0.055 0.000 1.088 333 M CB -0.714 31.744 32.600 -0.237 0.000 1.639 333 M HN 0.209 nan 8.290 nan 0.000 0.447 334 P HA -0.029 nan 4.420 nan 0.000 0.266 334 P C -0.341 177.028 177.300 0.115 0.000 1.193 334 P CA 0.266 63.470 63.100 0.174 0.000 0.770 334 P CB 0.334 32.175 31.700 0.235 0.000 0.836 335 N N 0.498 119.289 118.700 0.150 0.000 2.197 335 N HA 0.035 4.794 4.740 0.032 0.000 0.228 335 N C -0.236 175.311 175.510 0.061 0.000 1.212 335 N CA -0.238 52.864 53.050 0.087 0.000 0.883 335 N CB -0.672 37.891 38.487 0.128 0.000 1.107 335 N HN 0.149 nan 8.380 nan 0.000 0.519 336 V N -2.207 117.769 119.914 0.103 0.000 3.051 336 V HA 0.362 4.502 4.120 0.032 0.000 0.306 336 V C -1.338 174.691 176.094 -0.108 0.000 1.083 336 V CA -1.224 61.106 62.300 0.051 0.000 1.104 336 V CB 0.517 32.363 31.823 0.038 0.000 1.027 336 V HN -0.168 nan 8.190 nan 0.000 0.483 337 P HA -0.115 nan 4.420 nan 0.000 0.217 337 P C 1.130 178.201 177.300 -0.383 0.000 1.148 337 P CA 1.434 64.353 63.100 -0.303 0.000 0.828 337 P CB 0.099 31.607 31.700 -0.319 0.000 0.783 338 E N -1.922 117.999 120.200 -0.464 0.000 2.516 338 E HA -0.068 4.302 4.350 0.032 0.000 0.199 338 E C 1.655 178.272 176.600 0.030 0.000 1.069 338 E CA 0.375 56.556 56.400 -0.364 0.000 0.876 338 E CB -0.714 28.705 29.700 -0.469 0.000 0.843 338 E HN 0.146 nan 8.360 nan 0.000 0.530 339 M N 0.299 119.946 119.600 0.079 0.000 2.374 339 M HA 0.037 4.536 4.480 0.032 0.000 0.264 339 M C 1.849 178.151 176.300 0.003 0.000 1.067 339 M CA 0.926 56.272 55.300 0.075 0.000 1.103 339 M CB -0.320 32.326 32.600 0.077 0.000 1.402 339 M HN 0.143 nan 8.290 nan 0.000 0.444 340 A N 1.385 124.235 122.820 0.050 0.000 1.884 340 A HA -0.164 4.175 4.320 0.032 0.000 0.219 340 A C -0.239 177.411 177.584 0.110 0.000 1.197 340 A CA 2.192 54.293 52.037 0.105 0.000 0.637 340 A CB -2.436 16.614 19.000 0.083 0.000 0.827 340 A HN 0.547 nan 8.150 nan 0.000 0.450 341 P HA 0.086 nan 4.420 nan 0.000 0.245 341 P C 1.251 178.548 177.300 -0.004 0.000 1.206 341 P CA 0.569 63.699 63.100 0.051 0.000 0.781 341 P CB 0.114 31.843 31.700 0.047 0.000 0.994 342 V N -1.160 118.680 119.914 -0.124 0.000 2.427 342 V HA -0.152 3.988 4.120 0.032 0.000 0.248 342 V C 2.231 178.206 176.094 -0.198 0.000 1.051 342 V CA 1.742 63.876 62.300 -0.277 0.000 1.048 342 V CB -1.322 30.183 31.823 -0.529 0.000 0.666 342 V HN 0.099 nan 8.190 nan 0.000 0.456 343 W N 0.911 122.271 121.300 0.099 0.000 2.379 343 W HA -0.178 4.502 4.660 0.034 0.000 0.307 343 W C 2.958 179.545 176.519 0.112 0.000 1.200 343 W CA 1.446 58.892 57.345 0.169 0.000 1.297 343 W CB -0.828 28.721 29.460 0.148 0.000 1.140 343 W HN 0.312 nan 8.180 nan 0.000 0.507 344 S N 0.502 116.369 115.700 0.280 0.000 2.368 344 S HA -0.126 4.364 4.470 0.032 0.000 0.224 344 S C 1.969 176.627 174.600 0.097 0.000 1.029 344 S CA 1.145 59.446 58.200 0.168 0.000 0.988 344 S CB -1.162 62.109 63.200 0.120 0.000 0.838 344 S HN 0.187 nan 8.310 nan 0.000 0.462 345 A N 2.382 125.227 122.820 0.042 0.000 1.877 345 A HA 0.020 4.360 4.320 0.032 0.000 0.216 345 A C 2.348 179.906 177.584 -0.043 0.000 1.186 345 A CA 1.845 53.873 52.037 -0.014 0.000 0.620 345 A CB -0.665 18.301 19.000 -0.057 0.000 0.822 345 A HN 0.473 nan 8.150 nan 0.000 0.443 346 M N -0.529 119.012 119.600 -0.097 0.000 2.254 346 M HA -0.029 4.471 4.480 0.032 0.000 0.265 346 M C 2.280 178.614 176.300 0.057 0.000 1.066 346 M CA 1.187 56.385 55.300 -0.170 0.000 1.123 346 M CB -1.815 30.399 32.600 -0.643 0.000 1.388 346 M HN 0.477 nan 8.290 nan 0.000 0.425 347 G N 0.639 109.542 108.800 0.171 0.000 2.421 347 G HA2 -0.222 3.758 3.960 0.032 0.000 0.216 347 G HA3 -0.222 3.758 3.960 0.032 0.000 0.216 347 G C 1.154 176.130 174.900 0.127 0.000 1.171 347 G CA 0.905 46.129 45.100 0.208 0.000 0.775 347 G HN 0.340 nan 8.290 nan 0.000 0.543 348 D N 1.050 121.503 120.400 0.088 0.000 2.123 348 D HA -0.069 4.590 4.640 0.032 0.000 0.196 348 D C 2.796 179.122 176.300 0.043 0.000 0.992 348 D CA 1.320 55.354 54.000 0.057 0.000 0.833 348 D CB -0.476 40.348 40.800 0.040 0.000 0.954 348 D HN 0.314 nan 8.370 nan 0.000 0.455 349 A N 0.447 123.285 122.820 0.029 0.000 1.898 349 A HA -0.098 4.242 4.320 0.032 0.000 0.216 349 A C 2.392 180.001 177.584 0.042 0.000 1.181 349 A CA 0.863 52.910 52.037 0.016 0.000 0.620 349 A CB -0.754 18.233 19.000 -0.020 0.000 0.819 349 A HN 0.203 nan 8.150 nan 0.000 0.442 350 L N -0.665 120.604 121.223 0.076 0.000 2.093 350 L HA -0.146 4.213 4.340 0.032 0.000 0.208 350 L C 2.913 179.829 176.870 0.078 0.000 1.085 350 L CA 1.408 56.309 54.840 0.103 0.000 0.755 350 L CB -0.389 41.774 42.059 0.173 0.000 0.904 350 L HN 0.502 nan 8.230 nan 0.000 0.435 351 S N 0.363 116.107 115.700 0.073 0.000 2.348 351 S HA -0.178 4.311 4.470 0.032 0.000 0.221 351 S C 2.028 176.650 174.600 0.037 0.000 1.033 351 S CA 1.256 59.488 58.200 0.053 0.000 1.010 351 S CB -0.256 62.977 63.200 0.054 0.000 0.891 351 S HN 0.293 nan 8.310 nan 0.000 0.442 352 I N 1.128 121.718 120.570 0.034 0.000 2.151 352 I HA -0.229 3.960 4.170 0.032 0.000 0.243 352 I C 2.232 178.362 176.117 0.022 0.000 1.080 352 I CA 1.566 62.880 61.300 0.023 0.000 1.339 352 I CB -0.379 37.632 38.000 0.018 0.000 1.039 352 I HN 0.363 nan 8.210 nan 0.000 0.409 353 I N 0.870 121.457 120.570 0.028 0.000 2.202 353 I HA -0.277 3.913 4.170 0.032 0.000 0.242 353 I C 2.473 178.605 176.117 0.025 0.000 1.091 353 I CA 1.622 62.939 61.300 0.027 0.000 1.368 353 I CB -0.330 37.693 38.000 0.037 0.000 1.058 353 I HN 0.250 nan 8.210 nan 0.000 0.410 354 I N -1.616 118.971 120.570 0.028 0.000 2.614 354 I HA -0.142 4.048 4.170 0.032 0.000 0.258 354 I C 1.317 177.441 176.117 0.011 0.000 1.189 354 I CA 1.507 62.818 61.300 0.018 0.000 1.462 354 I CB -0.515 37.492 38.000 0.012 0.000 1.092 354 I HN 0.218 nan 8.210 nan 0.000 0.442 355 N N 1.750 120.458 118.700 0.014 0.000 2.268 355 N HA 0.110 4.869 4.740 0.032 0.000 0.204 355 N C 1.201 176.717 175.510 0.009 0.000 1.124 355 N CA 0.862 53.919 53.050 0.010 0.000 0.838 355 N CB 0.676 39.170 38.487 0.012 0.000 0.994 355 N HN 0.619 nan 8.380 nan 0.000 0.489 356 G N 1.629 110.435 108.800 0.010 0.000 2.305 356 G HA2 -0.326 3.653 3.960 0.032 0.000 0.287 356 G HA3 -0.326 3.653 3.960 0.032 0.000 0.287 356 G C 0.735 175.640 174.900 0.007 0.000 1.036 356 G CA 0.440 45.545 45.100 0.008 0.000 0.887 356 G HN 0.434 nan 8.290 nan 0.000 0.505 357 Q N -1.021 118.784 119.800 0.009 0.000 2.402 357 Q HA 0.539 4.899 4.340 0.032 0.000 0.206 357 Q C 1.259 177.263 176.000 0.006 0.000 0.919 357 Q CA 1.056 56.864 55.803 0.008 0.000 0.923 357 Q CB 0.495 29.239 28.738 0.010 0.000 1.048 357 Q HN 1.092 nan 8.270 nan 0.000 0.515 358 A N 0.186 123.010 122.820 0.006 0.000 2.581 358 A HA 0.535 4.874 4.320 0.032 0.000 0.290 358 A C -0.763 176.823 177.584 0.004 0.000 1.119 358 A CA -0.640 51.399 52.037 0.004 0.000 0.670 358 A CB 0.726 19.728 19.000 0.003 0.000 1.280 358 A HN 0.113 nan 8.150 nan 0.000 0.425 359 S N -0.461 115.240 115.700 0.001 0.000 2.624 359 S HA 0.404 4.894 4.470 0.032 0.000 0.263 359 S C 1.124 175.724 174.600 0.001 0.000 1.287 359 S CA 0.147 58.347 58.200 0.000 0.000 0.990 359 S CB 0.817 64.015 63.200 -0.003 0.000 0.950 359 S HN 1.272 nan 8.310 nan 0.000 0.561 360 V N 2.296 122.211 119.914 0.001 0.000 2.237 360 V HA -0.170 3.969 4.120 0.032 0.000 0.245 360 V C 2.915 179.006 176.094 -0.006 0.000 1.046 360 V CA 2.253 64.555 62.300 0.003 0.000 1.007 360 V CB -1.202 30.624 31.823 0.005 0.000 0.638 360 V HN 1.021 nan 8.190 nan 0.000 0.445 361 E N 0.123 120.317 120.200 -0.010 0.000 2.130 361 E HA -0.308 4.062 4.350 0.032 0.000 0.196 361 E C 1.698 178.288 176.600 -0.017 0.000 0.998 361 E CA 1.956 58.346 56.400 -0.016 0.000 0.806 361 E CB -0.653 29.037 29.700 -0.016 0.000 0.738 361 E HN 0.574 nan 8.360 nan 0.000 0.459 362 D N 1.203 121.596 120.400 -0.012 0.000 2.123 362 D HA 0.036 4.695 4.640 0.032 0.000 0.200 362 D C 1.987 178.279 176.300 -0.013 0.000 0.976 362 D CA 1.821 55.814 54.000 -0.011 0.000 0.831 362 D CB -0.282 40.514 40.800 -0.007 0.000 0.974 362 D HN 0.306 nan 8.370 nan 0.000 0.469 363 A N 0.393 123.206 122.820 -0.011 0.000 1.898 363 A HA -0.074 4.265 4.320 0.032 0.000 0.216 363 A C 2.309 179.877 177.584 -0.025 0.000 1.181 363 A CA 0.820 52.850 52.037 -0.011 0.000 0.620 363 A CB -0.663 18.336 19.000 -0.001 0.000 0.819 363 A HN 0.194 nan 8.150 nan 0.000 0.442 364 L N -0.816 120.388 121.223 -0.032 0.000 2.056 364 L HA -0.163 4.197 4.340 0.032 0.000 0.207 364 L C 2.575 179.408 176.870 -0.062 0.000 1.078 364 L CA 1.513 56.319 54.840 -0.058 0.000 0.749 364 L CB -0.509 41.517 42.059 -0.056 0.000 0.901 364 L HN 0.339 nan 8.230 nan 0.000 0.433 365 K N 0.141 120.515 120.400 -0.044 0.000 2.044 365 K HA -0.273 4.067 4.320 0.032 0.000 0.210 365 K C 2.056 178.635 176.600 -0.035 0.000 1.049 365 K CA 1.835 58.099 56.287 -0.038 0.000 0.927 365 K CB -0.156 32.328 32.500 -0.026 0.000 0.713 365 K HN 0.306 nan 8.250 nan 0.000 0.443 366 E N 0.540 120.723 120.200 -0.029 0.000 2.085 366 E HA -0.227 4.142 4.350 0.032 0.000 0.194 366 E C 1.907 178.487 176.600 -0.033 0.000 0.994 366 E CA 1.129 57.515 56.400 -0.024 0.000 0.801 366 E CB -0.049 29.642 29.700 -0.016 0.000 0.743 366 E HN 0.328 nan 8.360 nan 0.000 0.453 367 A N 0.528 123.318 122.820 -0.051 0.000 1.883 367 A HA -0.169 4.170 4.320 0.032 0.000 0.217 367 A C 2.433 179.968 177.584 -0.081 0.000 1.186 367 A CA 1.723 53.715 52.037 -0.075 0.000 0.624 367 A CB -0.822 18.108 19.000 -0.118 0.000 0.822 367 A HN 0.235 nan 8.150 nan 0.000 0.444 368 V N 0.100 119.963 119.914 -0.085 0.000 2.295 368 V HA -0.284 3.856 4.120 0.032 0.000 0.246 368 V C 2.400 178.474 176.094 -0.033 0.000 1.049 368 V CA 2.299 64.555 62.300 -0.072 0.000 1.024 368 V CB -0.994 30.783 31.823 -0.077 0.000 0.648 368 V HN 0.644 nan 8.190 nan 0.000 0.447 369 E N 0.063 120.247 120.200 -0.025 0.000 2.070 369 E HA -0.337 4.032 4.350 0.032 0.000 0.197 369 E C 2.251 178.849 176.600 -0.004 0.000 1.004 369 E CA 1.878 58.272 56.400 -0.009 0.000 0.805 369 E CB -0.196 29.498 29.700 -0.009 0.000 0.744 369 E HN 0.541 nan 8.360 nan 0.000 0.451 370 K N 0.819 121.212 120.400 -0.011 0.000 2.097 370 K HA -0.110 4.230 4.320 0.032 0.000 0.205 370 K C 2.024 178.627 176.600 0.004 0.000 1.050 370 K CA 0.847 57.133 56.287 -0.003 0.000 0.938 370 K CB -0.021 32.475 32.500 -0.007 0.000 0.718 370 K HN 0.037 nan 8.250 nan 0.000 0.442 371 I N 1.189 121.754 120.570 -0.007 0.000 2.127 371 I HA -0.323 3.867 4.170 0.032 0.000 0.241 371 I C 2.226 178.368 176.117 0.040 0.000 1.075 371 I CA 1.490 62.795 61.300 0.009 0.000 1.334 371 I CB -0.228 37.763 38.000 -0.015 0.000 1.040 371 I HN 0.161 nan 8.210 nan 0.000 0.405 372 K N 0.765 121.187 120.400 0.037 0.000 2.074 372 K HA -0.215 4.124 4.320 0.032 0.000 0.209 372 K C 2.230 178.854 176.600 0.040 0.000 1.048 372 K CA 1.681 57.995 56.287 0.045 0.000 0.926 372 K CB -0.330 32.191 32.500 0.035 0.000 0.713 372 K HN 0.361 nan 8.250 nan 0.000 0.444 373 A N 1.289 124.127 122.820 0.030 0.000 1.902 373 A HA -0.194 4.146 4.320 0.032 0.000 0.217 373 A C 2.101 179.707 177.584 0.038 0.000 1.181 373 A CA 1.270 53.324 52.037 0.029 0.000 0.623 373 A CB -0.294 18.718 19.000 0.021 0.000 0.818 373 A HN 0.206 nan 8.150 nan 0.000 0.443 374 Q N -0.225 119.600 119.800 0.042 0.000 2.079 374 Q HA -0.080 4.280 4.340 0.032 0.000 0.200 374 Q C 2.151 178.200 176.000 0.081 0.000 0.974 374 Q CA 1.324 57.159 55.803 0.052 0.000 0.840 374 Q CB -0.464 28.305 28.738 0.052 0.000 0.898 374 Q HN 0.780 nan 8.270 nan 0.000 0.430 375 I N 0.705 121.330 120.570 0.091 0.000 2.142 375 I HA -0.276 3.914 4.170 0.032 0.000 0.240 375 I C 2.172 178.362 176.117 0.123 0.000 1.078 375 I CA 1.195 62.571 61.300 0.126 0.000 1.343 375 I CB -0.262 37.775 38.000 0.062 0.000 1.046 375 I HN 0.211 nan 8.210 nan 0.000 0.405 376 E N 0.948 121.194 120.200 0.077 0.000 2.130 376 E HA -0.278 4.092 4.350 0.032 0.000 0.196 376 E C 1.876 178.510 176.600 0.058 0.000 0.998 376 E CA 1.626 58.063 56.400 0.062 0.000 0.806 376 E CB -0.077 29.648 29.700 0.043 0.000 0.738 376 E HN 0.508 nan 8.360 nan 0.000 0.459 377 K N -0.765 119.665 120.400 0.049 0.000 2.444 377 K HA 0.128 4.467 4.320 0.032 0.000 0.193 377 K C 0.765 177.381 176.600 0.027 0.000 1.024 377 K CA 0.631 56.940 56.287 0.036 0.000 1.077 377 K CB 0.489 33.006 32.500 0.029 0.000 0.833 377 K HN 0.095 nan 8.250 nan 0.000 0.517 378 G N 2.030 110.836 108.800 0.011 0.000 2.246 378 G HA2 -0.334 3.645 3.960 0.032 0.000 0.273 378 G HA3 -0.334 3.645 3.960 0.032 0.000 0.273 378 G C 0.698 175.435 174.900 -0.271 0.000 1.055 378 G CA 0.492 45.515 45.100 -0.128 0.000 0.851 378 G HN 0.537 nan 8.290 nan 0.000 0.500 379 S N -0.015 115.603 115.700 -0.135 0.000 2.419 379 S HA -0.190 4.300 4.470 0.032 0.000 0.233 379 S C 1.993 176.464 174.600 -0.215 0.000 1.016 379 S CA 1.649 59.796 58.200 -0.090 0.000 0.974 379 S CB -0.566 62.644 63.200 0.018 0.000 0.786 379 S HN 1.123 nan 8.310 nan 0.000 0.492 380 H N 0.068 118.943 119.070 -0.325 0.000 2.563 380 H HA 0.137 4.713 4.556 0.032 0.000 0.272 380 H C -0.193 174.654 175.328 -0.801 0.000 1.005 380 H CA 0.449 56.208 56.048 -0.481 0.000 1.171 380 H CB -0.745 28.781 29.762 -0.394 0.000 1.351 380 H HN 0.485 nan 8.280 nan 0.000 0.602 381 H N 1.843 120.437 119.070 -0.794 0.000 2.488 381 H HA 0.325 4.900 4.556 0.032 0.000 0.322 381 H C 0.041 174.820 175.328 -0.914 0.000 1.078 381 H CA -0.459 55.144 56.048 -0.742 0.000 1.260 381 H CB 0.964 30.433 29.762 -0.488 0.000 1.425 381 H HN 0.406 nan 8.280 nan 0.000 0.471 382 H N 2.275 121.108 119.070 -0.394 0.000 2.670 382 H HA 0.410 4.986 4.556 0.032 0.000 0.361 382 H C 0.076 175.015 175.328 -0.648 0.000 1.169 382 H CA -0.546 55.251 56.048 -0.417 0.000 1.198 382 H CB 1.982 31.629 29.762 -0.192 0.000 1.700 382 H HN 0.658 nan 8.280 nan 0.000 0.542 383 H N -0.223 118.930 119.070 0.138 0.000 2.851 383 H HA 0.156 4.732 4.556 0.033 0.000 0.372 383 H C 0.439 175.836 175.328 0.115 0.000 1.158 383 H CA -0.441 55.667 56.048 0.100 0.000 1.159 383 H CB 1.952 31.756 29.762 0.070 0.000 1.757 383 H HN 0.790 nan 8.280 nan 0.000 0.546 384 H N 0.000 119.145 119.070 0.125 0.000 2.539 384 H HA 0.000 4.575 4.556 0.032 0.000 0.296 384 H CA 0.000 56.081 56.048 0.055 0.000 1.023 384 H CB 0.000 29.790 29.762 0.047 0.000 1.292 384 H HN 0.000 nan 8.280 nan 0.000 0.496