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 2nov_1_C DATA FIRST_RESID 29 DATA SEQUENCE ALPDIRDGLK PVQRRILYSM NKDSNTFDKS YRKSAKSVGN IMGNFHPHGD DATA SEQUENCE SSIYDAMVRM SQNWKNREIL VEMHGNNGSM DGDPPAAMRY TEARLSEIAG DATA SEQUENCE YLLQDIEKKT VPFAWNFDDT EKEPTVLPAA FPNLLVNGST GISAGYATDI DATA SEQUENCE PPHNLAEVID AAVYMIDHPT AKIDKLMEFL PGPDFPTGAI IQGRDEIKKA DATA SEQUENCE YETGKGRVVV RSKTEIEKLK GGKEQIVITE IPYEINKANL VKKIDDVRVN DATA SEQUENCE NKVAGIAEVR DESDRDGLRI AIELKKDXNT ELVLNYLFKY TDLQINYNFN DATA SEQUENCE MVAIDNFTPR QVGIVPILSS YIAHRREVIL ARSRFDKEKA EKRLHIVEGL DATA SEQUENCE IRVISILDEV IALIRASENK ADAKENLKVX XDFTEEQAEA IVTLQLYRLT DATA SEQUENCE NTDVVVLQEE EAELREKIAM LAAIIGDERT MYNLMKKELR EVKKKFATPR DATA SEQUENCE LSSL 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 29 A HA 0.000 nan 4.320 nan 0.000 0.244 29 A C 0.000 177.587 177.584 0.006 0.000 1.274 29 A CA 0.000 52.046 52.037 0.015 0.000 0.836 29 A CB 0.000 19.013 19.000 0.021 0.000 0.831 30 L N 1.625 122.848 121.223 0.000 0.000 2.388 30 L HA 0.567 4.907 4.340 0.000 0.000 0.264 30 L C -2.587 174.273 176.870 -0.016 0.000 0.998 30 L CA -2.260 52.578 54.840 -0.003 0.000 0.817 30 L CB 3.027 45.088 42.059 0.002 0.000 1.338 30 L HN 0.180 nan 8.230 nan 0.000 0.414 31 P HA 0.243 nan 4.420 nan 0.000 0.281 31 P C -1.938 175.338 177.300 -0.041 0.000 1.281 31 P CA -0.435 62.643 63.100 -0.038 0.000 0.811 31 P CB 1.221 32.900 31.700 -0.035 0.000 1.154 32 D N -0.385 119.977 120.400 -0.062 0.000 2.228 32 D HA 0.124 4.764 4.640 0.000 0.000 0.247 32 D C 1.163 177.420 176.300 -0.071 0.000 0.995 32 D CA -0.771 53.189 54.000 -0.067 0.000 0.903 32 D CB 0.837 41.584 40.800 -0.087 0.000 1.205 32 D HN 0.178 nan 8.370 nan 0.000 0.459 33 I N -0.083 120.454 120.570 -0.055 0.000 2.399 33 I HA -0.234 3.936 4.170 0.000 0.000 0.254 33 I C 2.134 178.225 176.117 -0.043 0.000 1.146 33 I CA 1.017 62.294 61.300 -0.040 0.000 1.412 33 I CB -0.795 37.196 38.000 -0.017 0.000 1.076 33 I HN 0.256 nan 8.210 nan 0.000 0.432 34 R N 1.533 121.967 120.500 -0.110 0.000 2.072 34 R HA -0.080 4.260 4.340 0.000 0.000 0.221 34 R C 1.894 178.114 176.300 -0.133 0.000 1.166 34 R CA 1.711 57.698 56.100 -0.188 0.000 0.917 34 R CB -0.713 29.276 30.300 -0.518 0.000 0.815 34 R HN 0.590 nan 8.270 nan 0.000 0.444 35 D N -1.083 119.192 120.400 -0.209 0.000 2.349 35 D HA 0.071 4.711 4.640 0.000 0.000 0.215 35 D C 1.019 177.222 176.300 -0.161 0.000 1.016 35 D CA 0.727 54.629 54.000 -0.165 0.000 0.870 35 D CB 0.156 40.850 40.800 -0.176 0.000 0.917 35 D HN 0.467 nan 8.370 nan 0.000 0.524 36 G N 0.098 108.820 108.800 -0.130 0.000 2.168 36 G HA2 -0.282 3.678 3.960 0.000 0.000 0.257 36 G HA3 -0.282 3.678 3.960 0.000 0.000 0.257 36 G C -0.048 174.795 174.900 -0.096 0.000 0.997 36 G CA 0.577 45.613 45.100 -0.106 0.000 0.708 36 G HN 0.423 nan 8.290 nan 0.000 0.520 37 L N -0.442 120.716 121.223 -0.109 0.000 2.334 37 L HA 0.558 4.898 4.340 0.000 0.000 0.275 37 L C 0.780 177.596 176.870 -0.090 0.000 1.036 37 L CA -0.977 53.803 54.840 -0.100 0.000 0.807 37 L CB 1.370 43.359 42.059 -0.117 0.000 1.231 37 L HN -0.050 nan 8.230 nan 0.000 0.438 38 K N 2.154 122.505 120.400 -0.083 0.000 2.118 38 K HA 0.251 4.571 4.320 0.000 0.000 0.267 38 K C -1.722 174.817 176.600 -0.101 0.000 0.991 38 K CA -1.615 54.626 56.287 -0.076 0.000 0.916 38 K CB 1.495 33.956 32.500 -0.065 0.000 1.041 38 K HN 0.195 nan 8.250 nan 0.000 0.455 39 P HA -0.222 nan 4.420 nan 0.000 0.218 39 P C 1.208 178.385 177.300 -0.204 0.000 1.146 39 P CA 0.770 63.809 63.100 -0.101 0.000 0.820 39 P CB 0.274 31.957 31.700 -0.027 0.000 0.778 40 V N -0.944 118.798 119.914 -0.286 0.000 2.649 40 V HA -0.193 3.927 4.120 0.000 0.000 0.248 40 V C 2.104 178.042 176.094 -0.261 0.000 1.054 40 V CA 1.697 63.709 62.300 -0.480 0.000 1.073 40 V CB -0.719 30.813 31.823 -0.485 0.000 0.699 40 V HN 0.092 nan 8.190 nan 0.000 0.463 41 Q N -0.087 119.611 119.800 -0.170 0.000 2.079 41 Q HA -0.089 4.251 4.340 0.000 0.000 0.200 41 Q C 1.562 177.497 176.000 -0.109 0.000 0.974 41 Q CA 0.933 56.665 55.803 -0.117 0.000 0.840 41 Q CB 0.015 28.696 28.738 -0.094 0.000 0.898 41 Q HN 0.532 nan 8.270 nan 0.000 0.430 42 R N -0.103 120.320 120.500 -0.128 0.000 2.637 42 R HA 0.096 4.436 4.340 0.000 0.000 0.269 42 R C 0.114 176.330 176.300 -0.141 0.000 1.089 42 R CA 0.183 56.205 56.100 -0.130 0.000 1.177 42 R CB 0.439 30.645 30.300 -0.157 0.000 1.091 42 R HN 0.088 nan 8.270 nan 0.000 0.540 43 R N 0.039 120.457 120.500 -0.136 0.000 3.789 43 R HA -0.270 4.070 4.340 0.000 0.000 0.414 43 R C 1.531 177.786 176.300 -0.074 0.000 0.593 43 R CA 1.696 57.693 56.100 -0.171 0.000 1.562 43 R CB -1.689 28.497 30.300 -0.189 0.000 2.091 43 R HN 0.647 nan 8.270 nan 0.000 0.382 44 I N 0.621 121.161 120.570 -0.051 0.000 2.339 44 I HA -0.154 4.016 4.170 0.000 0.000 0.245 44 I C 2.234 178.354 176.117 0.006 0.000 1.096 44 I CA 1.228 62.523 61.300 -0.008 0.000 1.408 44 I CB -0.040 37.944 38.000 -0.026 0.000 1.092 44 I HN 0.122 nan 8.210 nan 0.000 0.423 45 L N -0.468 120.753 121.223 -0.003 0.000 2.017 45 L HA -0.268 4.072 4.340 0.000 0.000 0.208 45 L C 2.663 179.556 176.870 0.039 0.000 1.073 45 L CA 1.561 56.412 54.840 0.019 0.000 0.745 45 L CB -0.805 41.259 42.059 0.009 0.000 0.894 45 L HN 0.274 nan 8.230 nan 0.000 0.432 46 Y N -0.091 120.141 120.300 -0.114 0.000 2.200 46 Y HA -0.264 4.286 4.550 0.000 0.000 0.290 46 Y C 2.910 178.761 175.900 -0.082 0.000 1.137 46 Y CA 1.708 59.730 58.100 -0.129 0.000 1.163 46 Y CB -0.281 38.027 38.460 -0.254 0.000 0.988 46 Y HN 0.068 nan 8.280 nan 0.000 0.518 47 S N -0.469 115.116 115.700 -0.191 0.000 2.406 47 S HA -0.156 4.314 4.470 0.000 0.000 0.228 47 S C 2.037 176.612 174.600 -0.041 0.000 1.020 47 S CA 1.216 59.353 58.200 -0.104 0.000 0.965 47 S CB -0.383 62.924 63.200 0.179 0.000 0.798 47 S HN 0.629 nan 8.310 nan 0.000 0.488 48 M N 1.006 120.599 119.600 -0.012 0.000 2.492 48 M HA 0.061 4.541 4.480 0.000 0.000 0.262 48 M C 1.652 177.950 176.300 -0.003 0.000 1.090 48 M CA 0.820 56.130 55.300 0.017 0.000 1.110 48 M CB -0.045 32.581 32.600 0.042 0.000 1.407 48 M HN 0.346 nan 8.290 nan 0.000 0.470 49 N N 0.248 118.922 118.700 -0.042 0.000 2.336 49 N HA -0.095 4.645 4.740 0.000 0.000 0.177 49 N C 1.542 177.007 175.510 -0.075 0.000 1.018 49 N CA 1.060 54.090 53.050 -0.033 0.000 0.878 49 N CB 0.104 38.586 38.487 -0.010 0.000 0.997 49 N HN 0.138 nan 8.380 nan 0.000 0.433 50 K N -0.015 120.280 120.400 -0.175 0.000 2.148 50 K HA -0.057 4.263 4.320 0.000 0.000 0.204 50 K C 0.369 176.928 176.600 -0.068 0.000 1.050 50 K CA 1.295 57.482 56.287 -0.166 0.000 0.942 50 K CB 0.098 32.413 32.500 -0.309 0.000 0.724 50 K HN 0.187 nan 8.250 nan 0.000 0.446 51 D N 0.246 120.620 120.400 -0.043 0.000 2.363 51 D HA -0.004 4.636 4.640 0.000 0.000 0.220 51 D C -0.282 176.015 176.300 -0.006 0.000 0.994 51 D CA 0.498 54.493 54.000 -0.008 0.000 0.890 51 D CB 0.304 41.112 40.800 0.014 0.000 0.906 51 D HN 0.016 nan 8.370 nan 0.000 0.530 52 S N 0.409 116.101 115.700 -0.013 0.000 3.884 52 S HA -0.223 4.247 4.470 0.000 0.000 0.374 52 S C 0.181 174.777 174.600 -0.008 0.000 0.971 52 S CA 0.141 58.334 58.200 -0.012 0.000 1.152 52 S CB -1.822 61.367 63.200 -0.018 0.000 0.877 52 S HN 0.318 nan 8.310 nan 0.000 0.491 53 N N 2.138 120.843 118.700 0.009 0.000 3.170 53 N HA 0.269 5.009 4.740 0.000 0.000 0.305 53 N C 0.323 175.855 175.510 0.037 0.000 1.499 53 N CA 0.409 53.473 53.050 0.022 0.000 1.110 53 N CB 0.310 38.823 38.487 0.044 0.000 1.390 53 N HN 0.629 nan 8.380 nan 0.000 0.508 54 T N -2.405 112.159 114.554 0.017 0.000 2.852 54 T HA 0.235 4.585 4.350 0.000 0.000 0.281 54 T C 1.619 176.341 174.700 0.038 0.000 0.993 54 T CA -0.677 61.469 62.100 0.077 0.000 0.933 54 T CB 0.059 68.978 68.868 0.084 0.000 1.187 54 T HN 0.208 nan 8.240 nan 0.000 0.559 55 F N 0.974 120.908 119.950 -0.028 0.000 2.134 55 F HA -0.042 4.485 4.527 0.000 0.000 0.299 55 F C 2.141 177.890 175.800 -0.085 0.000 1.097 55 F CA 1.377 59.343 58.000 -0.058 0.000 1.264 55 F CB -0.959 38.037 39.000 -0.007 0.000 1.001 55 F HN 0.616 nan 8.300 nan 0.000 0.479 56 D N 1.098 120.847 120.400 -1.085 0.000 2.178 56 D HA -0.128 4.512 4.640 0.000 0.000 0.202 56 D C 0.287 176.366 176.300 -0.368 0.000 0.974 56 D CA 0.748 54.302 54.000 -0.743 0.000 0.841 56 D CB -0.348 39.924 40.800 -0.880 0.000 0.953 56 D HN 0.413 nan 8.370 nan 0.000 0.478 57 K N 0.599 120.815 120.400 -0.308 0.000 2.090 57 K HA 0.275 4.595 4.320 0.000 0.000 0.250 57 K C 0.182 176.681 176.600 -0.168 0.000 1.004 57 K CA -0.629 55.548 56.287 -0.184 0.000 0.919 57 K CB 1.486 33.906 32.500 -0.134 0.000 1.045 57 K HN -0.127 nan 8.250 nan 0.000 0.471 58 S N 0.554 116.190 115.700 -0.106 0.000 2.569 58 S HA -0.019 4.451 4.470 0.000 0.000 0.274 58 S C -0.629 173.958 174.600 -0.022 0.000 1.353 58 S CA -0.269 57.890 58.200 -0.068 0.000 1.023 58 S CB 0.110 63.314 63.200 0.006 0.000 0.876 58 S HN 0.261 nan 8.310 nan 0.000 0.540 59 Y N 2.686 123.009 120.300 0.040 0.000 2.465 59 Y HA 0.242 4.792 4.550 0.000 0.000 0.331 59 Y C 1.057 176.996 175.900 0.066 0.000 1.102 59 Y CA 0.315 58.455 58.100 0.066 0.000 1.358 59 Y CB 0.364 38.883 38.460 0.098 0.000 1.213 59 Y HN 0.495 nan 8.280 nan 0.000 0.525 60 R N 2.410 123.051 120.500 0.236 0.000 2.532 60 R HA 0.512 4.852 4.340 0.000 0.000 0.295 60 R C -0.359 176.024 176.300 0.137 0.000 0.968 60 R CA -0.893 55.297 56.100 0.149 0.000 0.916 60 R CB 0.713 31.076 30.300 0.104 0.000 1.124 60 R HN 0.692 nan 8.270 nan 0.000 0.463 61 K N 1.912 122.369 120.400 0.095 0.000 2.405 61 K HA -0.022 4.298 4.320 0.000 0.000 0.276 61 K C 0.879 177.517 176.600 0.063 0.000 1.099 61 K CA 0.739 57.064 56.287 0.064 0.000 1.120 61 K CB -0.315 32.203 32.500 0.029 0.000 0.877 61 K HN 0.796 nan 8.250 nan 0.000 0.472 62 S N 1.784 117.534 115.700 0.083 0.000 2.400 62 S HA -0.277 4.193 4.470 0.000 0.000 0.234 62 S C 2.415 177.048 174.600 0.055 0.000 1.049 62 S CA 1.733 60.000 58.200 0.111 0.000 1.039 62 S CB -0.312 63.004 63.200 0.193 0.000 0.856 62 S HN 1.021 nan 8.310 nan 0.000 0.465 63 A N 1.262 124.067 122.820 -0.025 0.000 1.972 63 A HA -0.091 4.229 4.320 0.000 0.000 0.219 63 A C 2.078 179.658 177.584 -0.006 0.000 1.169 63 A CA 1.238 53.241 52.037 -0.056 0.000 0.635 63 A CB -0.333 18.601 19.000 -0.110 0.000 0.810 63 A HN 0.401 nan 8.150 nan 0.000 0.446 64 K N -0.002 120.406 120.400 0.012 0.000 2.148 64 K HA -0.062 4.258 4.320 0.000 0.000 0.204 64 K C 2.249 178.879 176.600 0.051 0.000 1.050 64 K CA 1.407 57.710 56.287 0.027 0.000 0.942 64 K CB -0.132 32.385 32.500 0.029 0.000 0.724 64 K HN 0.495 nan 8.250 nan 0.000 0.446 65 S N 0.833 116.574 115.700 0.069 0.000 2.357 65 S HA -0.077 4.393 4.470 0.000 0.000 0.221 65 S C 2.082 176.745 174.600 0.105 0.000 1.031 65 S CA 1.004 59.259 58.200 0.091 0.000 0.982 65 S CB -0.137 63.126 63.200 0.106 0.000 0.853 65 S HN 0.024 nan 8.310 nan 0.000 0.458 66 V N 1.870 121.844 119.914 0.101 0.000 2.759 66 V HA -0.051 4.069 4.120 0.000 0.000 0.256 66 V C 2.453 178.602 176.094 0.092 0.000 1.080 66 V CA 1.624 63.990 62.300 0.109 0.000 1.101 66 V CB -1.433 30.449 31.823 0.098 0.000 0.698 66 V HN 0.576 nan 8.190 nan 0.000 0.477 67 G N 0.195 109.035 108.800 0.067 0.000 2.408 67 G HA2 -0.186 3.774 3.960 0.000 0.000 0.215 67 G HA3 -0.186 3.774 3.960 0.000 0.000 0.215 67 G C 1.382 176.324 174.900 0.070 0.000 1.156 67 G CA 0.749 45.883 45.100 0.055 0.000 0.793 67 G HN 0.565 nan 8.290 nan 0.000 0.535 68 N N 0.092 118.842 118.700 0.082 0.000 2.270 68 N HA 0.042 4.782 4.740 0.000 0.000 0.181 68 N C 2.066 177.659 175.510 0.138 0.000 1.016 68 N CA 0.553 53.657 53.050 0.089 0.000 0.870 68 N CB -0.033 38.510 38.487 0.094 0.000 0.979 68 N HN 0.335 nan 8.380 nan 0.000 0.431 69 I N 0.370 121.064 120.570 0.205 0.000 2.110 69 I HA -0.244 3.926 4.170 0.000 0.000 0.236 69 I C 2.385 178.669 176.117 0.277 0.000 1.068 69 I CA 1.018 62.524 61.300 0.345 0.000 1.333 69 I CB -0.295 37.874 38.000 0.281 0.000 1.054 69 I HN 0.166 nan 8.210 nan 0.000 0.402 70 M N 0.968 120.686 119.600 0.198 0.000 2.143 70 M HA -0.209 4.271 4.480 0.000 0.000 0.258 70 M C 2.064 178.449 176.300 0.143 0.000 1.071 70 M CA 2.339 57.735 55.300 0.160 0.000 1.088 70 M CB -0.460 32.212 32.600 0.119 0.000 1.360 70 M HN 0.376 nan 8.290 nan 0.000 0.404 71 G N -0.792 108.074 108.800 0.110 0.000 2.421 71 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 71 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 71 G C 0.943 175.900 174.900 0.095 0.000 1.143 71 G CA 1.098 46.259 45.100 0.101 0.000 0.784 71 G HN 0.518 nan 8.290 nan 0.000 0.541 72 N N -0.858 117.793 118.700 -0.082 0.000 2.499 72 N HA 0.222 4.962 4.740 0.000 0.000 0.182 72 N C -0.464 174.876 175.510 -0.284 0.000 1.034 72 N CA 0.238 53.039 53.050 -0.415 0.000 0.882 72 N CB 0.342 38.236 38.487 -0.988 0.000 1.125 72 N HN 0.323 nan 8.380 nan 0.000 0.436 73 F N -1.639 118.570 119.950 0.431 0.000 2.578 73 F HA 0.446 4.973 4.527 0.000 0.000 0.311 73 F C -0.425 175.542 175.800 0.278 0.000 1.094 73 F CA -1.275 56.972 58.000 0.412 0.000 0.923 73 F CB 0.897 40.081 39.000 0.307 0.000 1.230 73 F HN 0.004 nan 8.300 nan 0.000 0.450 74 H N 1.362 120.540 119.070 0.179 0.000 3.006 74 H HA -0.082 4.474 4.556 0.000 0.000 0.340 74 H C -2.297 173.034 175.328 0.004 0.000 1.118 74 H CA -0.130 55.920 56.048 0.002 0.000 1.110 74 H CB -0.113 29.647 29.762 -0.003 0.000 1.608 74 H HN 0.461 nan 8.280 nan 0.000 0.395 75 P HA -0.005 nan 4.420 nan 0.000 0.255 75 P C 0.181 177.439 177.300 -0.071 0.000 1.357 75 P CA 0.333 63.316 63.100 -0.195 0.000 0.839 75 P CB 0.064 31.425 31.700 -0.565 0.000 1.356 76 H N 0.622 119.533 119.070 -0.265 0.000 2.572 76 H HA 0.370 4.926 4.556 0.000 0.000 0.278 76 H C 1.352 176.650 175.328 -0.051 0.000 1.050 76 H CA 0.383 56.322 56.048 -0.182 0.000 1.168 76 H CB -1.006 28.592 29.762 -0.273 0.000 1.316 76 H HN 0.212 nan 8.280 nan 0.000 0.610 77 G N 0.734 109.581 108.800 0.079 0.000 2.981 77 G HA2 -0.238 3.722 3.960 0.000 0.000 0.686 77 G HA3 -0.238 3.722 3.960 0.000 0.000 0.686 77 G C 0.574 175.536 174.900 0.104 0.000 1.068 77 G CA -0.199 44.944 45.100 0.070 0.000 0.806 77 G HN 0.371 nan 8.290 nan 0.000 0.568 78 D N 0.597 121.050 120.400 0.088 0.000 2.200 78 D HA -0.193 4.447 4.640 0.000 0.000 0.192 78 D C 1.925 178.304 176.300 0.132 0.000 1.008 78 D CA 1.891 55.951 54.000 0.101 0.000 0.872 78 D CB 0.058 40.890 40.800 0.053 0.000 0.923 78 D HN 0.557 nan 8.370 nan 0.000 0.447 79 S N -0.457 115.308 115.700 0.109 0.000 4.085 79 S HA 0.135 4.605 4.470 0.000 0.000 0.189 79 S C 0.832 175.500 174.600 0.113 0.000 1.392 79 S CA 0.416 58.686 58.200 0.116 0.000 0.972 79 S CB -0.626 62.624 63.200 0.084 0.000 1.482 79 S HN 0.355 nan 8.310 nan 0.000 0.446 80 S N 1.237 117.014 115.700 0.128 0.000 2.138 80 S HA 0.094 4.564 4.470 0.000 0.000 0.214 80 S C 1.106 175.763 174.600 0.095 0.000 0.829 80 S CA -0.074 58.194 58.200 0.113 0.000 1.385 80 S CB -0.743 62.546 63.200 0.148 0.000 0.905 80 S HN 0.423 nan 8.310 nan 0.000 0.374 81 I N 0.907 121.554 120.570 0.127 0.000 2.400 81 I HA 0.088 4.258 4.170 0.000 0.000 0.248 81 I C 2.346 178.531 176.117 0.113 0.000 1.109 81 I CA 1.551 62.909 61.300 0.096 0.000 1.425 81 I CB -0.315 37.767 38.000 0.137 0.000 1.094 81 I HN 0.351 nan 8.210 nan 0.000 0.425 82 Y N 2.064 122.384 120.300 0.034 0.000 2.293 82 Y HA -0.221 4.329 4.550 0.000 0.000 0.291 82 Y C 1.733 177.646 175.900 0.023 0.000 1.137 82 Y CA 1.517 59.636 58.100 0.031 0.000 1.202 82 Y CB -0.389 38.093 38.460 0.036 0.000 0.990 82 Y HN 0.242 nan 8.280 nan 0.000 0.537 83 D N -0.144 120.235 120.400 -0.035 0.000 2.149 83 D HA -0.089 4.551 4.640 0.000 0.000 0.201 83 D C 2.211 178.435 176.300 -0.127 0.000 0.972 83 D CA 1.323 55.260 54.000 -0.105 0.000 0.835 83 D CB -0.202 40.597 40.800 -0.003 0.000 0.966 83 D HN 0.398 nan 8.370 nan 0.000 0.476 84 A N 0.279 123.050 122.820 -0.081 0.000 1.968 84 A HA -0.084 4.236 4.320 0.000 0.000 0.217 84 A C 2.045 179.565 177.584 -0.107 0.000 1.169 84 A CA 0.838 52.824 52.037 -0.085 0.000 0.638 84 A CB -0.477 18.477 19.000 -0.076 0.000 0.812 84 A HN 0.161 nan 8.150 nan 0.000 0.446 85 M N -1.038 118.491 119.600 -0.119 0.000 2.077 85 M HA -0.076 4.404 4.480 0.000 0.000 0.261 85 M C 2.023 178.217 176.300 -0.176 0.000 1.070 85 M CA 1.690 56.923 55.300 -0.112 0.000 1.125 85 M CB -0.094 32.473 32.600 -0.056 0.000 1.339 85 M HN 0.221 nan 8.290 nan 0.000 0.409 86 V N 0.382 120.104 119.914 -0.320 0.000 2.913 86 V HA -0.190 3.930 4.120 0.000 0.000 0.260 86 V C 2.413 178.373 176.094 -0.222 0.000 1.098 86 V CA 1.375 63.493 62.300 -0.303 0.000 1.121 86 V CB -0.764 30.783 31.823 -0.460 0.000 0.714 86 V HN 0.439 nan 8.190 nan 0.000 0.487 87 R N -0.148 120.236 120.500 -0.193 0.000 2.057 87 R HA -0.035 4.305 4.340 0.000 0.000 0.229 87 R C 2.144 178.335 176.300 -0.181 0.000 1.136 87 R CA 2.151 58.148 56.100 -0.172 0.000 0.952 87 R CB -0.608 29.619 30.300 -0.122 0.000 0.848 87 R HN 0.516 nan 8.270 nan 0.000 0.430 88 M N 0.454 119.972 119.600 -0.137 0.000 2.267 88 M HA -0.138 4.342 4.480 0.000 0.000 0.263 88 M C 1.904 178.131 176.300 -0.122 0.000 1.063 88 M CA 2.057 57.292 55.300 -0.109 0.000 1.090 88 M CB -0.222 32.335 32.600 -0.073 0.000 1.392 88 M HN 0.116 nan 8.290 nan 0.000 0.422 89 S N -1.137 114.478 115.700 -0.142 0.000 2.575 89 S HA 0.070 4.540 4.470 0.000 0.000 0.215 89 S C 0.595 175.050 174.600 -0.243 0.000 0.966 89 S CA -0.308 57.816 58.200 -0.128 0.000 0.911 89 S CB -0.139 63.024 63.200 -0.062 0.000 0.780 89 S HN 0.456 nan 8.310 nan 0.000 0.514 90 Q N 2.850 122.396 119.800 -0.423 0.000 2.377 90 Q HA 0.274 4.614 4.340 0.000 0.000 0.249 90 Q C 0.743 176.253 176.000 -0.817 0.000 1.005 90 Q CA -0.475 54.773 55.803 -0.926 0.000 0.912 90 Q CB 0.762 28.795 28.738 -1.175 0.000 1.223 90 Q HN 0.562 nan 8.270 nan 0.000 0.459 91 N N 2.071 120.416 118.700 -0.591 0.000 2.443 91 N HA -0.171 4.569 4.740 0.000 0.000 0.184 91 N C 0.804 176.315 175.510 0.001 0.000 1.037 91 N CA 0.903 53.858 53.050 -0.158 0.000 0.896 91 N CB -0.031 38.491 38.487 0.059 0.000 0.959 91 N HN 0.739 nan 8.380 nan 0.000 0.442 92 W N 0.085 121.421 121.300 0.060 0.000 3.197 92 W HA 0.491 5.151 4.660 0.000 0.000 0.274 92 W C 1.693 178.286 176.519 0.123 0.000 1.297 92 W CA -0.441 56.952 57.345 0.080 0.000 1.662 92 W CB 0.214 29.701 29.460 0.044 0.000 1.106 92 W HN -0.148 nan 8.180 nan 0.000 0.663 93 K N 0.573 120.824 120.400 -0.248 0.000 2.350 93 K HA 0.187 4.507 4.320 0.000 0.000 0.196 93 K C -0.155 176.482 176.600 0.062 0.000 1.084 93 K CA 0.510 56.740 56.287 -0.095 0.000 0.967 93 K CB 0.136 32.452 32.500 -0.307 0.000 0.950 93 K HN 0.042 nan 8.250 nan 0.000 0.512 94 N N 0.068 118.739 118.700 -0.048 0.000 2.314 94 N HA 0.124 4.864 4.740 0.000 0.000 0.304 94 N C 0.013 175.522 175.510 -0.002 0.000 1.073 94 N CA -0.378 52.664 53.050 -0.014 0.000 0.822 94 N CB 1.854 40.300 38.487 -0.068 0.000 1.280 94 N HN -0.151 nan 8.380 nan 0.000 0.489 95 R N 1.007 121.505 120.500 -0.003 0.000 2.073 95 R HA 0.027 4.367 4.340 0.000 0.000 0.229 95 R C -0.343 175.934 176.300 -0.038 0.000 1.120 95 R CA 1.663 57.751 56.100 -0.019 0.000 0.967 95 R CB 0.202 30.473 30.300 -0.049 0.000 0.862 95 R HN 0.582 nan 8.270 nan 0.000 0.436 96 E N 1.149 121.316 120.200 -0.054 0.000 2.325 96 E HA 0.158 4.508 4.350 0.000 0.000 0.248 96 E C -0.556 175.996 176.600 -0.080 0.000 0.912 96 E CA -0.537 55.804 56.400 -0.099 0.000 0.782 96 E CB 1.182 30.768 29.700 -0.189 0.000 1.264 96 E HN 0.375 nan 8.360 nan 0.000 0.417 97 I N -0.289 120.235 120.570 -0.076 0.000 2.710 97 I HA -0.008 4.162 4.170 0.000 0.000 0.286 97 I C 0.707 176.792 176.117 -0.054 0.000 1.181 97 I CA -0.041 61.219 61.300 -0.067 0.000 1.430 97 I CB 0.569 38.530 38.000 -0.066 0.000 1.367 97 I HN 0.444 nan 8.210 nan 0.000 0.577 98 L N 5.489 126.693 121.223 -0.033 0.000 2.354 98 L HA 0.234 4.574 4.340 0.000 0.000 0.212 98 L C 0.446 177.320 176.870 0.007 0.000 1.091 98 L CA 0.342 55.178 54.840 -0.008 0.000 0.828 98 L CB 0.005 42.064 42.059 0.000 0.000 0.973 98 L HN 0.533 nan 8.230 nan 0.000 0.461 99 V N -0.796 119.120 119.914 0.005 0.000 2.960 99 V HA 0.323 4.443 4.120 0.000 0.000 0.315 99 V C -0.697 175.435 176.094 0.063 0.000 1.087 99 V CA -0.792 61.532 62.300 0.040 0.000 0.982 99 V CB 2.446 34.286 31.823 0.028 0.000 1.039 99 V HN 0.018 nan 8.190 nan 0.000 0.437 100 E N 2.478 122.756 120.200 0.131 0.000 2.191 100 E HA 0.589 4.939 4.350 0.000 0.000 0.263 100 E C -1.215 175.572 176.600 0.311 0.000 0.881 100 E CA -0.442 56.081 56.400 0.205 0.000 0.757 100 E CB 1.668 31.498 29.700 0.218 0.000 1.147 100 E HN 0.658 nan 8.360 nan 0.000 0.414 101 M N 4.069 123.806 119.600 0.228 0.000 2.326 101 M HA 0.291 4.771 4.480 0.000 0.000 0.306 101 M C -1.507 174.830 176.300 0.062 0.000 1.054 101 M CA -0.603 54.788 55.300 0.152 0.000 0.922 101 M CB 1.603 34.261 32.600 0.096 0.000 1.632 101 M HN 0.609 nan 8.290 nan 0.000 0.436 102 H N 3.333 122.212 119.070 -0.320 0.000 2.473 102 H HA 0.670 5.226 4.556 0.000 0.000 0.327 102 H C 0.111 175.342 175.328 -0.161 0.000 1.105 102 H CA 0.669 56.481 56.048 -0.393 0.000 1.280 102 H CB 1.125 30.351 29.762 -0.893 0.000 1.450 102 H HN 0.970 nan 8.280 nan 0.000 0.492 103 G N 3.579 112.231 108.800 -0.247 0.000 2.466 103 G HA2 -0.252 3.708 3.960 0.000 0.000 0.316 103 G HA3 -0.252 3.708 3.960 0.000 0.000 0.316 103 G C -0.898 173.983 174.900 -0.032 0.000 1.270 103 G CA -0.662 44.314 45.100 -0.207 0.000 0.982 103 G HN 0.680 nan 8.290 nan 0.000 0.506 104 N N 1.456 120.154 118.700 -0.004 0.000 2.401 104 N HA 0.167 4.907 4.740 0.000 0.000 0.255 104 N C 0.794 176.359 175.510 0.093 0.000 1.110 104 N CA 0.380 53.458 53.050 0.046 0.000 0.949 104 N CB 0.215 38.717 38.487 0.026 0.000 1.110 104 N HN 0.617 nan 8.380 nan 0.000 0.490 105 N N 2.941 121.722 118.700 0.135 0.000 2.238 105 N HA 0.222 4.962 4.740 0.000 0.000 0.222 105 N C 0.661 176.307 175.510 0.227 0.000 1.133 105 N CA -0.288 52.849 53.050 0.146 0.000 0.854 105 N CB 0.696 39.254 38.487 0.119 0.000 1.041 105 N HN 0.626 nan 8.380 nan 0.000 0.510 106 G N -0.607 108.328 108.800 0.225 0.000 2.422 106 G HA2 0.225 4.185 3.960 0.000 0.000 0.607 106 G HA3 0.225 4.185 3.960 0.000 0.000 0.607 106 G C -1.008 174.000 174.900 0.180 0.000 1.270 106 G CA -0.385 44.868 45.100 0.256 0.000 0.992 106 G HN 1.038 nan 8.290 nan 0.000 0.499 107 S N -1.871 113.836 115.700 0.011 0.000 2.656 107 S HA 0.684 5.154 4.470 0.000 0.000 0.273 107 S C 1.050 175.208 174.600 -0.735 0.000 1.168 107 S CA 0.208 58.145 58.200 -0.438 0.000 0.817 107 S CB 1.660 64.712 63.200 -0.246 0.000 1.146 107 S HN 0.891 nan 8.310 nan 0.000 0.475 108 M N 1.574 120.642 119.600 -0.886 0.000 2.296 108 M HA 0.045 4.525 4.480 0.000 0.000 0.265 108 M C 1.206 177.307 176.300 -0.332 0.000 1.064 108 M CA 1.994 56.860 55.300 -0.723 0.000 1.109 108 M CB -1.897 30.400 32.600 -0.505 0.000 1.396 108 M HN 1.016 nan 8.290 nan 0.000 0.430 109 D N -1.277 118.976 120.400 -0.246 0.000 2.342 109 D HA 0.394 5.034 4.640 0.000 0.000 0.284 109 D C 1.348 177.594 176.300 -0.088 0.000 1.198 109 D CA 0.218 54.138 54.000 -0.132 0.000 1.061 109 D CB -0.494 nan 40.800 nan 0.000 1.130 109 D HN 0.339 nan 8.370 nan 0.000 0.541 110 G N -1.320 107.450 108.800 -0.051 0.000 3.042 110 G HA2 0.240 4.200 3.960 0.000 0.000 0.212 110 G HA3 0.240 4.200 3.960 0.000 0.000 0.212 110 G C 0.305 175.201 174.900 -0.006 0.000 1.166 110 G CA 0.717 45.805 45.100 -0.021 0.000 0.767 110 G HN 0.625 nan 8.290 nan 0.000 0.546 111 D N 1.913 122.301 120.400 -0.020 0.000 2.472 111 D HA 0.169 4.809 4.640 0.000 0.000 0.248 111 D C -1.594 174.725 176.300 0.032 0.000 1.174 111 D CA -0.973 53.024 54.000 -0.004 0.000 0.883 111 D CB 1.289 42.074 40.800 -0.025 0.000 1.149 111 D HN 0.116 nan 8.370 nan 0.000 0.488 112 P HA 0.285 nan 4.420 nan 0.000 0.278 112 P C -2.665 174.684 177.300 0.081 0.000 1.258 112 P CA -1.432 61.709 63.100 0.067 0.000 0.811 112 P CB 0.816 32.552 31.700 0.059 0.000 1.063 113 P HA 0.203 nan 4.420 nan 0.000 0.277 113 P C -0.380 177.011 177.300 0.152 0.000 1.271 113 P CA -0.269 62.908 63.100 0.127 0.000 0.795 113 P CB 0.500 32.274 31.700 0.123 0.000 1.101 114 A N 0.159 123.083 122.820 0.172 0.000 2.249 114 A HA 0.572 4.892 4.320 0.000 0.000 0.281 114 A C 0.430 178.171 177.584 0.262 0.000 1.127 114 A CA -0.194 51.949 52.037 0.176 0.000 0.833 114 A CB -0.587 18.498 19.000 0.143 0.000 1.140 114 A HN 0.637 nan 8.150 nan 0.000 0.502 115 A N -0.094 122.881 122.820 0.258 0.000 2.366 115 A HA 0.432 4.752 4.320 0.000 0.000 0.249 115 A C 1.321 178.837 177.584 -0.112 0.000 1.084 115 A CA 0.229 52.330 52.037 0.106 0.000 0.794 115 A CB -0.271 18.829 19.000 0.166 0.000 1.034 115 A HN 1.181 nan 8.150 nan 0.000 0.491 116 M N 0.311 119.565 119.600 -0.576 0.000 2.435 116 M HA -0.106 4.374 4.480 0.000 0.000 0.262 116 M C 1.623 177.727 176.300 -0.327 0.000 1.065 116 M CA 2.036 56.900 55.300 -0.728 0.000 1.076 116 M CB -0.472 31.552 32.600 -0.960 0.000 1.403 116 M HN 0.735 nan 8.290 nan 0.000 0.454 117 R N -0.231 120.059 120.500 -0.351 0.000 2.240 117 R HA -0.006 4.334 4.340 0.000 0.000 0.203 117 R C 0.614 176.650 176.300 -0.441 0.000 1.011 117 R CA 0.852 56.689 56.100 -0.438 0.000 1.007 117 R CB 0.166 30.084 30.300 -0.637 0.000 0.911 117 R HN 0.486 nan 8.270 nan 0.000 0.468 118 Y N -0.923 119.347 120.300 -0.049 0.000 2.444 118 Y HA 0.183 4.733 4.550 0.000 0.000 0.249 118 Y C 0.494 176.384 175.900 -0.017 0.000 1.134 118 Y CA -0.141 57.943 58.100 -0.028 0.000 1.261 118 Y CB 0.695 39.141 38.460 -0.023 0.000 1.143 118 Y HN -0.069 nan 8.280 nan 0.000 0.523 119 T N -0.741 113.889 114.554 0.126 0.000 2.940 119 T HA 0.638 4.988 4.350 0.000 0.000 0.288 119 T C -0.501 174.252 174.700 0.089 0.000 1.033 119 T CA -0.961 61.207 62.100 0.112 0.000 1.033 119 T CB 2.365 71.355 68.868 0.204 0.000 1.079 119 T HN 0.248 nan 8.240 nan 0.000 0.496 120 E N 0.198 120.438 120.200 0.067 0.000 2.293 120 E HA 0.702 5.052 4.350 0.000 0.000 0.270 120 E C -1.188 175.495 176.600 0.139 0.000 0.879 120 E CA -1.542 54.916 56.400 0.097 0.000 0.756 120 E CB 2.133 31.886 29.700 0.088 0.000 1.208 120 E HN 0.907 nan 8.360 nan 0.000 0.428 121 A N 2.326 125.288 122.820 0.237 0.000 2.583 121 A HA 0.901 5.221 4.320 0.000 0.000 0.289 121 A C -1.109 176.657 177.584 0.303 0.000 1.151 121 A CA -0.950 51.273 52.037 0.310 0.000 0.695 121 A CB 1.743 20.866 19.000 0.205 0.000 1.290 121 A HN 0.842 nan 8.150 nan 0.000 0.419 122 R N -0.388 120.268 120.500 0.260 0.000 2.728 122 R HA 0.671 5.011 4.340 0.000 0.000 0.274 122 R C -1.713 174.666 176.300 0.132 0.000 1.030 122 R CA -0.942 55.248 56.100 0.149 0.000 0.876 122 R CB 0.549 30.885 30.300 0.060 0.000 1.259 122 R HN 0.510 nan 8.270 nan 0.000 0.468 123 L N 1.720 123.012 121.223 0.116 0.000 2.436 123 L HA 0.318 4.658 4.340 0.000 0.000 0.265 123 L C 0.800 177.753 176.870 0.139 0.000 1.168 123 L CA -0.574 54.335 54.840 0.114 0.000 0.815 123 L CB 1.365 43.493 42.059 0.116 0.000 1.109 123 L HN 0.911 nan 8.230 nan 0.000 0.462 124 S N -0.042 115.706 115.700 0.080 0.000 2.655 124 S HA 0.093 4.563 4.470 0.000 0.000 0.265 124 S C 0.795 175.352 174.600 -0.072 0.000 1.240 124 S CA -0.494 57.724 58.200 0.029 0.000 0.986 124 S CB 1.371 64.549 63.200 -0.037 0.000 0.985 124 S HN 0.746 nan 8.310 nan 0.000 0.562 125 E N -0.047 119.956 120.200 -0.328 0.000 2.047 125 E HA -0.128 4.222 4.350 0.000 0.000 0.191 125 E C 1.807 178.226 176.600 -0.301 0.000 0.987 125 E CA 1.016 56.950 56.400 -0.776 0.000 0.799 125 E CB -0.224 28.987 29.700 -0.816 0.000 0.752 125 E HN 0.735 nan 8.360 nan 0.000 0.449 126 I N 0.426 120.742 120.570 -0.424 0.000 2.530 126 I HA -0.242 3.928 4.170 0.000 0.000 0.257 126 I C 2.106 178.167 176.117 -0.094 0.000 1.179 126 I CA 1.060 61.970 61.300 -0.650 0.000 1.440 126 I CB -0.051 37.283 38.000 -1.109 0.000 1.087 126 I HN 0.220 nan 8.210 nan 0.000 0.440 127 A N 0.234 123.040 122.820 -0.023 0.000 1.929 127 A HA -0.062 4.258 4.320 0.000 0.000 0.216 127 A C 2.328 179.989 177.584 0.128 0.000 1.176 127 A CA 1.343 53.431 52.037 0.085 0.000 0.628 127 A CB -1.327 17.704 19.000 0.051 0.000 0.816 127 A HN 0.479 nan 8.150 nan 0.000 0.444 128 G N -2.166 106.703 108.800 0.114 0.000 2.470 128 G HA2 -0.188 3.772 3.960 0.000 0.000 0.220 128 G HA3 -0.188 3.772 3.960 0.000 0.000 0.220 128 G C 1.315 176.265 174.900 0.083 0.000 1.121 128 G CA 0.979 46.143 45.100 0.106 0.000 0.766 128 G HN 0.579 nan 8.290 nan 0.000 0.553 129 Y N -0.103 120.254 120.300 0.095 0.000 2.457 129 Y HA 0.238 4.788 4.550 0.000 0.000 0.292 129 Y C 2.535 178.542 175.900 0.179 0.000 1.125 129 Y CA 0.343 58.545 58.100 0.169 0.000 1.254 129 Y CB 0.201 38.787 38.460 0.210 0.000 1.012 129 Y HN 0.096 nan 8.280 nan 0.000 0.555 130 L N -1.050 120.328 121.223 0.258 0.000 2.240 130 L HA -0.129 4.211 4.340 0.000 0.000 0.211 130 L C 1.440 178.335 176.870 0.042 0.000 1.106 130 L CA 0.868 55.740 54.840 0.053 0.000 0.793 130 L CB -0.188 41.843 42.059 -0.047 0.000 0.927 130 L HN 0.247 nan 8.230 nan 0.000 0.446 131 L N -0.962 120.298 121.223 0.062 0.000 2.509 131 L HA 0.027 4.367 4.340 0.000 0.000 0.222 131 L C 1.330 178.216 176.870 0.026 0.000 1.123 131 L CA 0.050 54.919 54.840 0.047 0.000 0.856 131 L CB -0.202 41.897 42.059 0.066 0.000 0.985 131 L HN 0.217 nan 8.230 nan 0.000 0.456 132 Q N 1.801 121.604 119.800 0.005 0.000 2.320 132 Q HA -0.172 4.168 4.340 0.000 0.000 0.311 132 Q C -0.382 175.600 176.000 -0.031 0.000 1.083 132 Q CA 0.700 56.475 55.803 -0.047 0.000 1.001 132 Q CB 0.212 28.899 28.738 -0.085 0.000 1.074 132 Q HN 0.292 nan 8.270 nan 0.000 0.379 133 D N 2.986 123.357 120.400 -0.048 0.000 3.017 133 D HA -0.244 4.396 4.640 0.000 0.000 0.220 133 D C 0.502 176.757 176.300 -0.075 0.000 1.141 133 D CA 0.877 54.833 54.000 -0.073 0.000 0.848 133 D CB -1.229 39.527 40.800 -0.075 0.000 1.102 133 D HN 0.698 nan 8.370 nan 0.000 0.427 134 I N 0.982 121.539 120.570 -0.021 0.000 2.353 134 I HA -0.224 3.946 4.170 0.000 0.000 0.248 134 I C 1.887 178.017 176.117 0.022 0.000 1.119 134 I CA 1.788 63.118 61.300 0.050 0.000 1.417 134 I CB 0.182 38.262 38.000 0.134 0.000 1.078 134 I HN -0.038 nan 8.210 nan 0.000 0.421 135 E N 0.315 120.477 120.200 -0.064 0.000 2.478 135 E HA -0.071 4.279 4.350 0.000 0.000 0.198 135 E C 1.197 177.523 176.600 -0.456 0.000 1.046 135 E CA 0.591 56.895 56.400 -0.159 0.000 0.870 135 E CB -0.529 29.117 29.700 -0.089 0.000 0.818 135 E HN 0.336 nan 8.360 nan 0.000 0.527 136 K N 1.321 121.376 120.400 -0.575 0.000 2.551 136 K HA 0.104 4.424 4.320 0.000 0.000 0.204 136 K C -0.296 175.742 176.600 -0.937 0.000 1.033 136 K CA -0.092 55.478 56.287 -1.195 0.000 1.187 136 K CB 0.046 32.164 32.500 -0.636 0.000 0.900 136 K HN 0.090 nan 8.250 nan 0.000 0.499 137 K N 0.549 120.642 120.400 -0.513 0.000 3.148 137 K HA -0.194 4.126 4.320 0.000 0.000 0.267 137 K C 0.883 177.429 176.600 -0.091 0.000 0.996 137 K CA 1.033 57.200 56.287 -0.199 0.000 0.737 137 K CB -1.943 30.520 32.500 -0.062 0.000 1.308 137 K HN 0.497 nan 8.250 nan 0.000 0.470 138 T N -3.106 111.401 114.554 -0.079 0.000 2.866 138 T HA 0.067 4.417 4.350 0.000 0.000 0.250 138 T C 1.281 175.975 174.700 -0.011 0.000 1.033 138 T CA 0.744 62.810 62.100 -0.057 0.000 1.145 138 T CB -0.165 68.650 68.868 -0.087 0.000 0.866 138 T HN 0.241 nan 8.240 nan 0.000 0.434 139 V N 0.806 120.745 119.914 0.042 0.000 2.716 139 V HA 0.650 4.771 4.120 0.000 0.000 0.304 139 V C -2.717 173.429 176.094 0.087 0.000 1.053 139 V CA -2.846 59.474 62.300 0.033 0.000 0.984 139 V CB 0.994 32.797 31.823 -0.032 0.000 1.021 139 V HN 0.188 nan 8.190 nan 0.000 0.467 140 P HA 0.348 nan 4.420 nan 0.000 0.275 140 P C -1.317 175.972 177.300 -0.018 0.000 1.227 140 P CA 0.060 63.193 63.100 0.055 0.000 0.781 140 P CB 0.509 32.211 31.700 0.003 0.000 0.906 141 F N 1.292 121.164 119.950 -0.130 0.000 2.444 141 F HA 0.553 5.080 4.527 0.000 0.000 0.342 141 F C 0.820 176.522 175.800 -0.164 0.000 1.121 141 F CA -0.343 57.557 58.000 -0.168 0.000 0.997 141 F CB 1.678 40.562 39.000 -0.193 0.000 1.130 141 F HN 0.366 nan 8.300 nan 0.000 0.454 142 A N 3.180 125.994 122.820 -0.009 0.000 2.284 142 A HA 0.670 4.990 4.320 0.000 0.000 0.317 142 A C -1.023 176.597 177.584 0.061 0.000 1.120 142 A CA -0.671 51.375 52.037 0.015 0.000 0.900 142 A CB 0.528 nan 19.000 nan 0.000 1.319 142 A HN 0.841 nan 8.150 nan 0.000 0.494 143 W N -0.253 121.107 121.300 0.100 0.000 2.089 143 W HA 0.269 4.929 4.660 0.000 0.000 0.362 143 W C 0.982 177.582 176.519 0.135 0.000 1.362 143 W CA -0.186 57.223 57.345 0.106 0.000 1.460 143 W CB 0.512 30.013 29.460 0.069 0.000 1.204 143 W HN 0.770 nan 8.180 nan 0.000 0.657 144 N N -0.140 118.882 118.700 0.537 0.000 2.271 144 N HA 0.058 4.798 4.740 0.000 0.000 0.276 144 N C 0.579 176.265 175.510 0.293 0.000 1.292 144 N CA 0.385 53.641 53.050 0.343 0.000 0.934 144 N CB -0.272 38.273 38.487 0.097 0.000 1.037 144 N HN 0.350 nan 8.380 nan 0.000 0.483 145 F N -1.544 118.493 119.950 0.144 0.000 2.712 145 F HA 0.444 4.971 4.527 0.000 0.000 0.297 145 F C 0.911 176.728 175.800 0.028 0.000 1.114 145 F CA -0.173 57.880 58.000 0.088 0.000 1.305 145 F CB -0.101 38.956 39.000 0.093 0.000 1.086 145 F HN 0.243 nan 8.300 nan 0.000 0.599 146 D N -0.708 119.296 120.400 -0.659 0.000 2.431 146 D HA 0.044 4.684 4.640 0.000 0.000 0.213 146 D C -0.413 175.659 176.300 -0.379 0.000 1.130 146 D CA 0.170 53.856 54.000 -0.524 0.000 0.834 146 D CB -0.637 39.715 40.800 -0.746 0.000 0.985 146 D HN 0.204 nan 8.370 nan 0.000 0.504 147 D N 0.356 120.553 120.400 -0.338 0.000 2.708 147 D HA -0.177 4.463 4.640 0.000 0.000 0.236 147 D C 0.984 176.966 176.300 -0.531 0.000 1.146 147 D CA 1.636 55.308 54.000 -0.547 0.000 0.662 147 D CB -1.452 38.875 40.800 -0.788 0.000 1.059 147 D HN 0.521 nan 8.370 nan 0.000 0.428 148 T N -5.079 109.383 114.554 -0.154 0.000 2.999 148 T HA 0.148 4.498 4.350 0.000 0.000 0.247 148 T C 0.771 175.632 174.700 0.268 0.000 1.012 148 T CA -0.158 61.940 62.100 -0.004 0.000 1.048 148 T CB 1.063 69.876 68.868 -0.093 0.000 1.020 148 T HN 0.016 nan 8.240 nan 0.000 0.478 149 E N 0.619 121.007 120.200 0.313 0.000 2.339 149 E HA 0.555 4.905 4.350 0.000 0.000 0.262 149 E C -0.977 175.891 176.600 0.446 0.000 0.934 149 E CA -0.724 55.883 56.400 0.345 0.000 0.802 149 E CB 2.048 31.862 29.700 0.190 0.000 1.275 149 E HN 0.059 nan 8.360 nan 0.000 0.427 150 K N 1.471 122.084 120.400 0.355 0.000 2.182 150 K HA 0.356 4.676 4.320 0.000 0.000 0.262 150 K C -0.419 176.446 176.600 0.442 0.000 0.957 150 K CA -0.472 55.982 56.287 0.278 0.000 0.842 150 K CB 1.610 34.161 32.500 0.085 0.000 1.099 150 K HN 0.556 nan 8.250 nan 0.000 0.438 151 E N 1.974 122.312 120.200 0.230 0.000 2.314 151 E HA 0.468 4.818 4.350 0.000 0.000 0.272 151 E C -2.766 173.454 176.600 -0.634 0.000 0.884 151 E CA -2.250 54.033 56.400 -0.196 0.000 0.753 151 E CB 2.174 31.867 29.700 -0.012 0.000 1.213 151 E HN 0.114 nan 8.360 nan 0.000 0.432 152 P HA 0.057 nan 4.420 nan 0.000 0.281 152 P C 0.096 177.022 177.300 -0.623 0.000 1.252 152 P CA -0.301 62.047 63.100 -1.253 0.000 0.778 152 P CB 1.614 32.523 31.700 -1.318 0.000 0.895 153 T N 1.196 115.473 114.554 -0.462 0.000 2.812 153 T HA 0.038 4.388 4.350 0.000 0.000 0.264 153 T C 1.031 175.585 174.700 -0.242 0.000 1.042 153 T CA 1.045 62.989 62.100 -0.260 0.000 1.140 153 T CB -0.165 68.598 68.868 -0.174 0.000 0.870 153 T HN 0.369 nan 8.240 nan 0.000 0.445 154 V N -0.070 119.688 119.914 -0.261 0.000 3.102 154 V HA 0.581 4.701 4.120 0.000 0.000 0.312 154 V C -0.766 175.206 176.094 -0.204 0.000 1.135 154 V CA -1.404 60.767 62.300 -0.215 0.000 1.022 154 V CB 2.305 34.015 31.823 -0.188 0.000 1.056 154 V HN 0.148 nan 8.190 nan 0.000 0.436 155 L N 2.328 123.465 121.223 -0.144 0.000 2.331 155 L HA 0.477 4.817 4.340 0.000 0.000 0.275 155 L C -1.343 175.554 176.870 0.044 0.000 1.022 155 L CA -1.865 52.923 54.840 -0.087 0.000 0.812 155 L CB 2.821 44.825 42.059 -0.092 0.000 1.257 155 L HN 0.450 nan 8.230 nan 0.000 0.435 156 P HA -0.231 nan 4.420 nan 0.000 0.218 156 P C 0.376 177.754 177.300 0.130 0.000 1.146 156 P CA 1.088 64.225 63.100 0.062 0.000 0.813 156 P CB 0.074 31.765 31.700 -0.016 0.000 0.778 157 A N -0.509 122.364 122.820 0.088 0.000 1.786 157 A HA -0.057 4.263 4.320 0.000 0.000 0.237 157 A C 1.337 179.020 177.584 0.166 0.000 1.309 157 A CA 0.426 52.495 52.037 0.053 0.000 0.713 157 A CB -1.875 17.189 19.000 0.108 0.000 1.194 157 A HN 0.410 nan 8.150 nan 0.000 0.252 158 A N 2.135 125.086 122.820 0.219 0.000 2.239 158 A HA 0.457 4.777 4.320 0.000 0.000 0.209 158 A C 0.561 178.452 177.584 0.511 0.000 1.171 158 A CA 1.435 53.704 52.037 0.387 0.000 0.768 158 A CB -0.530 18.787 19.000 0.528 0.000 0.790 158 A HN 2.066 nan 8.150 nan 0.000 0.478 159 F N -4.882 115.202 119.950 0.224 0.000 2.654 159 F HA 0.648 5.175 4.527 0.000 0.000 0.308 159 F C -3.502 172.180 175.800 -0.197 0.000 1.108 159 F CA -3.453 54.562 58.000 0.024 0.000 0.957 159 F CB 0.772 39.738 39.000 -0.058 0.000 1.309 159 F HN -0.263 nan 8.300 nan 0.000 0.446 160 P HA 0.166 nan 4.420 nan 0.000 0.249 160 P C 0.117 177.216 177.300 -0.334 0.000 1.737 160 P CA 0.353 63.005 63.100 -0.747 0.000 1.128 160 P CB 0.168 31.381 31.700 -0.813 0.000 1.942 161 N N 2.197 120.654 118.700 -0.405 0.000 2.272 161 N HA -0.188 4.552 4.740 0.000 0.000 0.185 161 N C 1.385 176.817 175.510 -0.130 0.000 1.014 161 N CA 0.952 53.841 53.050 -0.268 0.000 0.870 161 N CB -0.518 37.707 38.487 -0.437 0.000 0.975 161 N HN 0.137 nan 8.380 nan 0.000 0.433 162 L N -0.169 120.967 121.223 -0.144 0.000 2.042 162 L HA -0.084 4.256 4.340 0.000 0.000 0.210 162 L C 1.700 178.540 176.870 -0.050 0.000 1.076 162 L CA 1.403 56.192 54.840 -0.084 0.000 0.749 162 L CB -0.352 41.659 42.059 -0.080 0.000 0.893 162 L HN 0.246 nan 8.230 nan 0.000 0.432 163 L N -1.716 119.448 121.223 -0.099 0.000 2.127 163 L HA -0.015 4.325 4.340 0.000 0.000 0.203 163 L C 2.541 179.462 176.870 0.084 0.000 1.080 163 L CA 1.069 55.857 54.840 -0.085 0.000 0.768 163 L CB -1.447 40.384 42.059 -0.380 0.000 0.924 163 L HN 0.108 nan 8.230 nan 0.000 0.444 164 V N 0.219 120.147 119.914 0.023 0.000 2.407 164 V HA -0.198 3.922 4.120 0.000 0.000 0.248 164 V C 1.731 177.849 176.094 0.039 0.000 1.055 164 V CA 1.509 63.844 62.300 0.058 0.000 1.049 164 V CB -0.480 31.403 31.823 0.101 0.000 0.662 164 V HN 0.462 nan 8.190 nan 0.000 0.455 165 N N -0.706 118.016 118.700 0.037 0.000 2.184 165 N HA 0.275 5.015 4.740 0.000 0.000 0.206 165 N C 0.969 176.500 175.510 0.036 0.000 1.151 165 N CA 0.853 53.919 53.050 0.027 0.000 0.878 165 N CB 1.113 39.616 38.487 0.026 0.000 1.014 165 N HN 0.527 nan 8.380 nan 0.000 0.512 166 G N 0.947 109.773 108.800 0.043 0.000 2.668 166 G HA2 -0.222 3.738 3.960 0.000 0.000 0.266 166 G HA3 -0.222 3.738 3.960 0.000 0.000 0.266 166 G C -0.434 174.506 174.900 0.067 0.000 1.328 166 G CA 0.208 45.348 45.100 0.066 0.000 0.911 166 G HN 0.445 nan 8.290 nan 0.000 0.567 167 S N -1.906 113.851 115.700 0.094 0.000 2.542 167 S HA 0.708 5.178 4.470 0.000 0.000 0.276 167 S C -0.191 174.464 174.600 0.092 0.000 1.148 167 S CA 0.871 59.114 58.200 0.072 0.000 0.886 167 S CB 1.391 64.619 63.200 0.046 0.000 1.109 167 S HN 2.200 nan 8.310 nan 0.000 0.458 168 T N 1.262 115.856 114.554 0.065 0.000 3.630 168 T HA 0.622 4.972 4.350 0.000 0.000 0.238 168 T C 0.496 175.208 174.700 0.020 0.000 1.195 168 T CA -0.152 61.978 62.100 0.051 0.000 1.433 168 T CB 0.253 69.154 68.868 0.055 0.000 0.940 168 T HN 0.793 nan 8.240 nan 0.000 0.641 169 G N 0.397 109.209 108.800 0.019 0.000 2.671 169 G HA2 0.754 4.714 3.960 0.000 0.000 0.275 169 G HA3 0.754 4.714 3.960 0.000 0.000 0.275 169 G C -0.198 174.707 174.900 0.007 0.000 1.368 169 G CA -0.931 44.175 45.100 0.011 0.000 1.044 169 G HN 0.334 nan 8.290 nan 0.000 0.543 170 I N -2.456 118.118 120.570 0.008 0.000 3.861 170 I HA 0.217 4.387 4.170 0.000 0.000 0.267 170 I C 2.053 178.175 176.117 0.010 0.000 0.933 170 I CA 0.773 62.077 61.300 0.006 0.000 2.302 170 I CB -0.310 37.692 38.000 0.003 0.000 1.574 170 I HN 0.515 nan 8.210 nan 0.000 0.472 171 S N 0.326 116.033 115.700 0.010 0.000 2.083 171 S HA -0.342 4.128 4.470 0.000 0.000 0.220 171 S C 1.296 175.903 174.600 0.011 0.000 1.119 171 S CA 1.458 59.665 58.200 0.012 0.000 1.692 171 S CB -1.751 61.457 63.200 0.014 0.000 2.260 171 S HN 0.709 nan 8.310 nan 0.000 0.584 172 A N 0.537 123.363 122.820 0.011 0.000 2.618 172 A HA 0.626 4.946 4.320 0.000 0.000 0.199 172 A C 1.992 179.580 177.584 0.008 0.000 1.666 172 A CA 1.452 53.495 52.037 0.010 0.000 0.621 172 A CB -0.896 nan 19.000 nan 0.000 1.172 172 A HN 1.116 nan 8.150 nan 0.000 0.489 173 G N -4.020 104.784 108.800 0.007 0.000 2.571 173 G HA2 0.434 4.394 3.960 0.000 0.000 0.204 173 G HA3 0.434 4.394 3.960 0.000 0.000 0.204 173 G C 0.361 175.262 174.900 0.001 0.000 1.315 173 G CA 0.961 46.063 45.100 0.004 0.000 0.593 173 G HN 1.040 nan 8.290 nan 0.000 1.002 174 Y N 0.348 120.649 120.300 0.002 0.000 2.545 174 Y HA 0.785 5.335 4.550 0.000 0.000 0.324 174 Y C 0.470 176.368 175.900 -0.003 0.000 1.220 174 Y CA -1.432 56.666 58.100 -0.003 0.000 1.290 174 Y CB 0.542 nan 38.460 nan 0.000 1.355 174 Y HN 0.540 nan 8.280 nan 0.000 0.516 175 A N 0.970 123.782 122.820 -0.012 0.000 2.316 175 A HA 0.556 4.876 4.320 0.000 0.000 0.284 175 A C 0.326 177.904 177.584 -0.009 0.000 1.115 175 A CA 0.146 52.175 52.037 -0.014 0.000 0.812 175 A CB 0.274 19.257 19.000 -0.029 0.000 1.064 175 A HN 1.252 nan 8.150 nan 0.000 0.489 176 T N 1.060 115.615 114.554 0.003 0.000 2.837 176 T HA 0.457 4.807 4.350 0.000 0.000 0.285 176 T C -1.161 173.550 174.700 0.018 0.000 0.984 176 T CA -0.362 61.750 62.100 0.020 0.000 1.049 176 T CB 0.177 69.065 68.868 0.033 0.000 0.947 176 T HN 0.556 nan 8.240 nan 0.000 0.472 177 D N 4.408 124.824 120.400 0.028 0.000 2.542 177 D HA 0.374 5.014 4.640 0.000 0.000 0.252 177 D C -0.572 175.803 176.300 0.125 0.000 1.222 177 D CA -0.221 53.801 54.000 0.037 0.000 0.895 177 D CB 1.190 41.882 40.800 -0.181 0.000 1.207 177 D HN 0.527 nan 8.370 nan 0.000 0.558 178 I N 4.378 125.039 120.570 0.152 0.000 2.355 178 I HA 0.286 4.456 4.170 0.000 0.000 0.288 178 I C -2.225 173.960 176.117 0.113 0.000 0.999 178 I CA -1.938 59.446 61.300 0.140 0.000 1.163 178 I CB 2.150 40.223 38.000 0.122 0.000 1.316 178 I HN -0.036 nan 8.210 nan 0.000 0.454 179 P HA 0.272 nan 4.420 nan 0.000 0.284 179 P C -2.683 174.371 177.300 -0.410 0.000 1.253 179 P CA -1.902 61.002 63.100 -0.327 0.000 0.800 179 P CB 0.557 31.756 31.700 -0.835 0.000 0.961 180 P HA 0.119 nan 4.420 nan 0.000 0.271 180 P C -0.314 176.645 177.300 -0.567 0.000 1.216 180 P CA 0.564 63.465 63.100 -0.333 0.000 0.776 180 P CB 0.668 32.225 31.700 -0.238 0.000 0.881 181 H N 0.556 119.482 119.070 -0.240 0.000 2.797 181 H HA 0.281 4.837 4.556 0.000 0.000 0.362 181 H C 0.049 175.288 175.328 -0.148 0.000 1.183 181 H CA -0.682 55.242 56.048 -0.206 0.000 1.197 181 H CB 1.573 31.251 29.762 -0.140 0.000 1.835 181 H HN 0.349 nan 8.280 nan 0.000 0.567 182 N N 1.046 119.753 118.700 0.012 0.000 2.488 182 N HA 0.018 4.758 4.740 0.000 0.000 0.274 182 N C 0.996 176.501 175.510 -0.009 0.000 1.111 182 N CA -0.088 52.951 53.050 -0.019 0.000 0.974 182 N CB 0.698 39.172 38.487 -0.022 0.000 1.089 182 N HN 0.562 nan 8.380 nan 0.000 0.465 183 L N 3.149 124.351 121.223 -0.035 0.000 1.971 183 L HA -0.252 4.088 4.340 0.000 0.000 0.215 183 L C 1.991 178.841 176.870 -0.034 0.000 1.072 183 L CA 1.957 56.767 54.840 -0.050 0.000 0.758 183 L CB -0.547 41.448 42.059 -0.106 0.000 0.889 183 L HN 0.801 nan 8.230 nan 0.000 0.433 184 A N -0.738 122.067 122.820 -0.025 0.000 1.948 184 A HA -0.271 4.049 4.320 0.000 0.000 0.220 184 A C 2.038 179.626 177.584 0.006 0.000 1.177 184 A CA 2.064 54.095 52.037 -0.011 0.000 0.636 184 A CB -0.510 18.485 19.000 -0.007 0.000 0.815 184 A HN 0.592 nan 8.150 nan 0.000 0.449 185 E N -0.658 119.549 120.200 0.012 0.000 2.158 185 E HA -0.044 4.306 4.350 0.000 0.000 0.191 185 E C 1.933 178.541 176.600 0.012 0.000 0.982 185 E CA 0.903 57.325 56.400 0.037 0.000 0.823 185 E CB -0.100 29.628 29.700 0.047 0.000 0.766 185 E HN 0.437 nan 8.360 nan 0.000 0.468 186 V N 1.783 121.679 119.914 -0.031 0.000 2.358 186 V HA -0.236 3.884 4.120 0.000 0.000 0.246 186 V C 2.236 178.281 176.094 -0.082 0.000 1.047 186 V CA 1.115 63.360 62.300 -0.092 0.000 1.035 186 V CB -0.367 31.379 31.823 -0.129 0.000 0.658 186 V HN 0.290 nan 8.190 nan 0.000 0.452 187 I N 0.561 121.100 120.570 -0.051 0.000 2.208 187 I HA -0.229 3.941 4.170 0.000 0.000 0.245 187 I C 2.315 178.403 176.117 -0.049 0.000 1.097 187 I CA 1.825 63.106 61.300 -0.032 0.000 1.363 187 I CB -1.300 36.696 38.000 -0.006 0.000 1.051 187 I HN 0.334 nan 8.210 nan 0.000 0.413 188 D N 1.298 121.668 120.400 -0.050 0.000 2.106 188 D HA -0.158 4.482 4.640 0.000 0.000 0.191 188 D C 2.296 178.428 176.300 -0.280 0.000 0.997 188 D CA 1.847 55.773 54.000 -0.124 0.000 0.834 188 D CB -0.184 40.626 40.800 0.016 0.000 0.956 188 D HN 0.333 nan 8.370 nan 0.000 0.448 189 A N 0.705 123.448 122.820 -0.130 0.000 1.902 189 A HA -0.040 4.280 4.320 0.000 0.000 0.217 189 A C 2.274 179.812 177.584 -0.077 0.000 1.181 189 A CA 2.296 54.281 52.037 -0.087 0.000 0.623 189 A CB -0.817 18.181 19.000 -0.002 0.000 0.818 189 A HN 0.242 nan 8.150 nan 0.000 0.443 190 A N -0.728 122.051 122.820 -0.068 0.000 1.969 190 A HA 0.062 4.382 4.320 0.000 0.000 0.218 190 A C 2.119 179.687 177.584 -0.026 0.000 1.169 190 A CA 1.702 53.727 52.037 -0.021 0.000 0.635 190 A CB -0.623 18.381 19.000 0.007 0.000 0.810 190 A HN 0.397 nan 8.150 nan 0.000 0.445 191 V N -1.909 117.963 119.914 -0.069 0.000 2.649 191 V HA -0.179 3.941 4.120 0.000 0.000 0.248 191 V C 2.206 178.232 176.094 -0.114 0.000 1.054 191 V CA 1.575 63.828 62.300 -0.078 0.000 1.073 191 V CB -0.943 30.837 31.823 -0.070 0.000 0.699 191 V HN 0.711 nan 8.190 nan 0.000 0.463 192 Y N -0.484 119.642 120.300 -0.289 0.000 2.220 192 Y HA -0.136 4.414 4.550 0.000 0.000 0.291 192 Y C 2.494 178.356 175.900 -0.064 0.000 1.129 192 Y CA 1.522 59.476 58.100 -0.243 0.000 1.161 192 Y CB 0.008 38.157 38.460 -0.517 0.000 0.997 192 Y HN 0.068 nan 8.280 nan 0.000 0.522 193 M N 0.149 119.716 119.600 -0.056 0.000 2.629 193 M HA -0.151 4.329 4.480 0.000 0.000 0.257 193 M C 1.432 177.630 176.300 -0.171 0.000 1.071 193 M CA 1.335 56.595 55.300 -0.068 0.000 1.077 193 M CB -0.709 31.891 32.600 -0.001 0.000 1.423 193 M HN 0.465 nan 8.290 nan 0.000 0.508 194 I N -1.219 119.213 120.570 -0.230 0.000 2.556 194 I HA -0.169 4.001 4.170 0.000 0.000 0.251 194 I C 1.617 177.476 176.117 -0.429 0.000 1.105 194 I CA 0.501 61.589 61.300 -0.353 0.000 1.436 194 I CB -0.255 37.580 38.000 -0.275 0.000 1.139 194 I HN 0.071 nan 8.210 nan 0.000 0.438 195 D N 0.031 120.203 120.400 -0.380 0.000 2.183 195 D HA -0.075 4.565 4.640 0.000 0.000 0.203 195 D C 0.264 176.102 176.300 -0.770 0.000 0.969 195 D CA 1.336 55.035 54.000 -0.501 0.000 0.842 195 D CB -0.046 40.497 40.800 -0.428 0.000 0.957 195 D HN 0.407 nan 8.370 nan 0.000 0.484 196 H N -1.280 117.507 119.070 -0.472 0.000 2.716 196 H HA 0.247 4.803 4.556 0.000 0.000 0.260 196 H C -1.873 173.294 175.328 -0.267 0.000 1.280 196 H CA -1.398 54.415 56.048 -0.392 0.000 1.506 196 H CB 1.720 31.127 29.762 -0.592 0.000 1.514 196 H HN -0.111 nan 8.280 nan 0.000 0.502 197 P HA -0.123 nan 4.420 nan 0.000 0.221 197 P C 1.397 178.685 177.300 -0.021 0.000 1.150 197 P CA 1.107 64.151 63.100 -0.093 0.000 0.800 197 P CB 0.334 31.965 31.700 -0.116 0.000 0.787 198 T N -3.522 111.035 114.554 0.004 0.000 3.219 198 T HA 0.399 4.749 4.350 0.000 0.000 0.249 198 T C 0.808 175.550 174.700 0.070 0.000 1.099 198 T CA -0.394 61.726 62.100 0.033 0.000 0.988 198 T CB -0.970 67.916 68.868 0.029 0.000 0.999 198 T HN 0.022 nan 8.240 nan 0.000 0.550 199 A N 1.822 124.704 122.820 0.104 0.000 2.565 199 A HA 0.397 4.717 4.320 0.000 0.000 0.237 199 A C 0.534 178.194 177.584 0.127 0.000 1.053 199 A CA -0.383 51.761 52.037 0.179 0.000 0.755 199 A CB 0.066 19.249 19.000 0.305 0.000 0.980 199 A HN 0.431 nan 8.150 nan 0.000 0.506 200 K N 2.399 122.867 120.400 0.114 0.000 2.174 200 K HA 0.261 4.581 4.320 0.000 0.000 0.275 200 K C 1.084 177.725 176.600 0.068 0.000 1.015 200 K CA -0.064 56.266 56.287 0.072 0.000 0.933 200 K CB 0.996 33.526 32.500 0.050 0.000 1.025 200 K HN 0.540 nan 8.250 nan 0.000 0.463 201 I N 0.850 121.454 120.570 0.057 0.000 2.367 201 I HA -0.304 3.866 4.170 0.000 0.000 0.256 201 I C 1.967 178.117 176.117 0.054 0.000 1.132 201 I CA 1.617 62.956 61.300 0.064 0.000 1.397 201 I CB -0.377 37.664 38.000 0.068 0.000 1.074 201 I HN 0.715 nan 8.210 nan 0.000 0.435 202 D N 0.313 120.727 120.400 0.023 0.000 2.224 202 D HA -0.157 4.483 4.640 0.000 0.000 0.205 202 D C 2.113 178.382 176.300 -0.051 0.000 0.965 202 D CA 0.870 54.864 54.000 -0.011 0.000 0.852 202 D CB 0.164 40.951 40.800 -0.021 0.000 0.947 202 D HN 0.247 nan 8.370 nan 0.000 0.494 203 K N 0.755 121.128 120.400 -0.045 0.000 2.116 203 K HA -0.018 4.302 4.320 0.000 0.000 0.203 203 K C 1.966 178.495 176.600 -0.117 0.000 1.052 203 K CA 0.309 56.517 56.287 -0.131 0.000 0.952 203 K CB -0.184 32.250 32.500 -0.110 0.000 0.729 203 K HN -0.045 nan 8.250 nan 0.000 0.446 204 L N 0.660 121.911 121.223 0.046 0.000 2.131 204 L HA -0.076 4.264 4.340 0.000 0.000 0.210 204 L C 1.995 178.921 176.870 0.094 0.000 1.092 204 L CA 1.549 56.485 54.840 0.161 0.000 0.759 204 L CB -0.909 41.215 42.059 0.108 0.000 0.903 204 L HN 0.364 nan 8.230 nan 0.000 0.435 205 M N -0.919 118.695 119.600 0.024 0.000 2.686 205 M HA -0.126 4.354 4.480 0.000 0.000 0.246 205 M C 1.247 177.482 176.300 -0.109 0.000 1.096 205 M CA 0.875 56.192 55.300 0.028 0.000 1.076 205 M CB -0.227 32.403 32.600 0.049 0.000 1.504 205 M HN 0.272 nan 8.290 nan 0.000 0.524 206 E N -0.948 119.060 120.200 -0.321 0.000 2.474 206 E HA 0.045 4.395 4.350 0.000 0.000 0.194 206 E C 0.902 177.092 176.600 -0.683 0.000 1.041 206 E CA 0.429 56.499 56.400 -0.550 0.000 0.874 206 E CB 0.404 29.623 29.700 -0.801 0.000 0.914 206 E HN 0.465 nan 8.360 nan 0.000 0.498 207 F N -0.621 119.286 119.950 -0.071 0.000 2.549 207 F HA 0.196 4.723 4.527 0.000 0.000 0.275 207 F C 0.609 176.391 175.800 -0.029 0.000 0.990 207 F CA -0.507 57.459 58.000 -0.055 0.000 1.274 207 F CB 0.691 39.652 39.000 -0.065 0.000 1.064 207 F HN -0.091 nan 8.300 nan 0.000 0.715 208 L N 3.651 124.970 121.223 0.159 0.000 2.387 208 L HA 0.467 4.807 4.340 0.000 0.000 0.259 208 L C -1.906 175.070 176.870 0.177 0.000 1.050 208 L CA -2.262 52.645 54.840 0.112 0.000 0.922 208 L CB 0.625 42.684 42.059 0.000 0.000 1.280 208 L HN -0.235 nan 8.230 nan 0.000 0.449 209 P HA 0.190 nan 4.420 nan 0.000 0.225 209 P C 0.373 177.766 177.300 0.156 0.000 1.156 209 P CA 0.727 63.896 63.100 0.116 0.000 0.787 209 P CB 0.720 32.435 31.700 0.024 0.000 0.802 210 G N -0.330 108.597 108.800 0.210 0.000 2.355 210 G HA2 0.315 4.275 3.960 0.000 0.000 0.296 210 G HA3 0.315 4.275 3.960 0.000 0.000 0.296 210 G C -3.434 171.488 174.900 0.035 0.000 1.507 210 G CA -0.879 44.317 45.100 0.161 0.000 0.823 210 G HN -0.249 nan 8.290 nan 0.000 0.569 211 P HA 0.230 nan 4.420 nan 0.000 0.270 211 P C -1.040 175.812 177.300 -0.746 0.000 1.221 211 P CA 0.370 62.950 63.100 -0.867 0.000 0.788 211 P CB 0.980 31.914 31.700 -1.277 0.000 0.904 212 D N 0.777 120.686 120.400 -0.818 0.000 2.389 212 D HA 0.334 4.974 4.640 0.000 0.000 0.256 212 D C -1.204 174.769 176.300 -0.545 0.000 1.239 212 D CA -0.504 53.195 54.000 -0.502 0.000 0.925 212 D CB -0.205 40.448 40.800 -0.244 0.000 1.145 212 D HN -0.042 nan 8.370 nan 0.000 0.542 213 F N 3.717 123.500 119.950 -0.279 0.000 2.412 213 F HA 0.305 4.832 4.527 0.000 0.000 0.348 213 F C -0.838 174.896 175.800 -0.110 0.000 1.102 213 F CA -2.079 55.738 58.000 -0.305 0.000 1.196 213 F CB 1.047 39.841 39.000 -0.344 0.000 1.144 213 F HN 0.256 nan 8.300 nan 0.000 0.541 214 P HA -0.112 nan 4.420 nan 0.000 0.231 214 P C 1.038 178.455 177.300 0.196 0.000 1.158 214 P CA 1.308 64.500 63.100 0.154 0.000 0.763 214 P CB -0.225 31.576 31.700 0.168 0.000 0.805 215 T N -5.180 109.518 114.554 0.240 0.000 3.051 215 T HA 0.383 4.733 4.350 0.000 0.000 0.255 215 T C 1.371 176.151 174.700 0.133 0.000 1.085 215 T CA 0.717 62.934 62.100 0.196 0.000 1.109 215 T CB -0.289 68.707 68.868 0.213 0.000 0.921 215 T HN 0.285 nan 8.240 nan 0.000 0.488 216 G N 1.977 110.861 108.800 0.140 0.000 2.754 216 G HA2 0.279 4.239 3.960 0.000 0.000 0.241 216 G HA3 0.279 4.239 3.960 0.000 0.000 0.241 216 G C 0.341 175.301 174.900 0.100 0.000 1.281 216 G CA 0.617 45.776 45.100 0.099 0.000 0.971 216 G HN 1.780 nan 8.290 nan 0.000 0.569 217 A N -1.248 121.608 122.820 0.061 0.000 6.495 217 A HA 0.278 4.598 4.320 0.000 0.000 0.228 217 A C 0.052 177.653 177.584 0.029 0.000 2.309 217 A CA 1.318 53.376 52.037 0.035 0.000 0.692 217 A CB -1.204 nan 19.000 nan 0.000 0.890 217 A HN 2.578 nan 8.150 nan 0.000 0.359 218 I N -0.318 120.251 120.570 -0.002 0.000 2.478 218 I HA 0.690 4.860 4.170 0.000 0.000 0.287 218 I C -0.723 175.384 176.117 -0.016 0.000 1.042 218 I CA -1.002 60.291 61.300 -0.011 0.000 1.067 218 I CB 0.984 38.968 38.000 -0.028 0.000 1.233 218 I HN 0.605 nan 8.210 nan 0.000 0.431 219 I N 7.200 127.777 120.570 0.011 0.000 2.359 219 I HA 0.396 4.566 4.170 0.000 0.000 0.294 219 I C -0.309 175.807 176.117 -0.003 0.000 0.987 219 I CA -0.324 60.990 61.300 0.024 0.000 1.225 219 I CB 1.580 39.611 38.000 0.052 0.000 1.366 219 I HN 0.570 nan 8.210 nan 0.000 0.466 220 Q N 3.413 123.209 119.800 -0.007 0.000 2.394 220 Q HA 0.698 5.038 4.340 0.000 0.000 0.273 220 Q C -0.359 175.632 176.000 -0.016 0.000 1.089 220 Q CA -0.853 54.938 55.803 -0.019 0.000 0.812 220 Q CB 2.454 31.174 28.738 -0.030 0.000 1.353 220 Q HN 0.911 nan 8.270 nan 0.000 0.438 221 G N -0.097 108.686 108.800 -0.028 0.000 3.002 221 G HA2 -0.090 3.870 3.960 0.000 0.000 0.224 221 G HA3 -0.090 3.870 3.960 0.000 0.000 0.224 221 G C 0.373 175.237 174.900 -0.061 0.000 1.013 221 G CA 0.002 45.080 45.100 -0.037 0.000 1.200 221 G HN 0.687 nan 8.290 nan 0.000 0.589 222 R N 0.423 120.886 120.500 -0.062 0.000 2.091 222 R HA -0.075 4.265 4.340 0.000 0.000 0.238 222 R C 2.079 178.318 176.300 -0.102 0.000 1.136 222 R CA 2.460 58.512 56.100 -0.080 0.000 0.959 222 R CB -0.990 29.273 30.300 -0.062 0.000 0.856 222 R HN 0.572 nan 8.270 nan 0.000 0.437 223 D N -0.292 120.058 120.400 -0.083 0.000 2.264 223 D HA -0.084 4.556 4.640 0.000 0.000 0.208 223 D C 1.695 177.926 176.300 -0.115 0.000 0.966 223 D CA 0.753 54.701 54.000 -0.086 0.000 0.864 223 D CB 0.176 40.940 40.800 -0.061 0.000 0.933 223 D HN 0.535 nan 8.370 nan 0.000 0.499 224 E N -0.431 119.693 120.200 -0.126 0.000 2.230 224 E HA 0.023 4.373 4.350 0.000 0.000 0.192 224 E C 2.144 178.565 176.600 -0.299 0.000 0.987 224 E CA 0.231 56.536 56.400 -0.159 0.000 0.841 224 E CB 0.223 29.865 29.700 -0.096 0.000 0.783 224 E HN 0.464 nan 8.360 nan 0.000 0.481 225 I N 0.751 121.118 120.570 -0.339 0.000 2.500 225 I HA -0.155 4.015 4.170 0.000 0.000 0.252 225 I C 2.527 178.243 176.117 -0.668 0.000 1.142 225 I CA 0.674 61.611 61.300 -0.605 0.000 1.451 225 I CB -0.101 37.604 38.000 -0.492 0.000 1.093 225 I HN -0.031 nan 8.210 nan 0.000 0.430 226 K N 2.048 122.234 120.400 -0.357 0.000 2.057 226 K HA -0.209 4.111 4.320 0.000 0.000 0.206 226 K C 2.479 178.981 176.600 -0.164 0.000 1.050 226 K CA 1.917 58.085 56.287 -0.199 0.000 0.935 226 K CB -0.078 32.355 32.500 -0.113 0.000 0.715 226 K HN 0.192 nan 8.250 nan 0.000 0.439 227 K N 0.353 120.638 120.400 -0.191 0.000 2.280 227 K HA -0.001 4.319 4.320 0.000 0.000 0.202 227 K C 1.924 178.414 176.600 -0.182 0.000 1.047 227 K CA 1.474 57.673 56.287 -0.148 0.000 0.942 227 K CB -0.723 31.698 32.500 -0.132 0.000 0.739 227 K HN 0.444 nan 8.250 nan 0.000 0.457 228 A N -0.648 121.956 122.820 -0.360 0.000 1.935 228 A HA 0.156 4.476 4.320 0.000 0.000 0.214 228 A C 2.065 179.597 177.584 -0.086 0.000 1.178 228 A CA 0.903 52.666 52.037 -0.456 0.000 0.640 228 A CB -0.234 17.947 19.000 -1.365 0.000 0.825 228 A HN 0.527 nan 8.150 nan 0.000 0.447 229 Y N 1.156 121.352 120.300 -0.172 0.000 2.583 229 Y HA -0.007 4.543 4.550 0.000 0.000 0.293 229 Y C 2.050 177.931 175.900 -0.031 0.000 1.157 229 Y CA 0.766 58.830 58.100 -0.059 0.000 1.315 229 Y CB -0.223 38.213 38.460 -0.040 0.000 1.021 229 Y HN 0.727 nan 8.280 nan 0.000 0.536 230 E N -1.978 118.286 120.200 0.106 0.000 2.453 230 E HA 0.035 4.385 4.350 0.000 0.000 0.211 230 E C 1.423 178.048 176.600 0.042 0.000 0.897 230 E CA 0.986 57.423 56.400 0.062 0.000 1.063 230 E CB -0.229 29.495 29.700 0.040 0.000 1.080 230 E HN 0.303 nan 8.360 nan 0.000 0.512 231 T N -3.191 111.383 114.554 0.033 0.000 3.056 231 T HA 0.418 4.768 4.350 0.000 0.000 0.241 231 T C 1.695 176.427 174.700 0.054 0.000 1.006 231 T CA 0.815 62.933 62.100 0.030 0.000 1.115 231 T CB 0.804 69.677 68.868 0.008 0.000 0.939 231 T HN 0.351 nan 8.240 nan 0.000 0.462 232 G N 1.181 110.025 108.800 0.074 0.000 2.218 232 G HA2 -0.147 3.813 3.960 0.000 0.000 0.216 232 G HA3 -0.147 3.813 3.960 0.000 0.000 0.216 232 G C -0.103 174.891 174.900 0.156 0.000 0.994 232 G CA -0.086 45.096 45.100 0.136 0.000 0.637 232 G HN 0.700 nan 8.290 nan 0.000 0.505 233 K N 0.278 120.725 120.400 0.078 0.000 2.292 233 K HA 0.660 4.980 4.320 0.000 0.000 0.257 233 K C 0.133 176.730 176.600 -0.005 0.000 0.940 233 K CA 0.020 56.354 56.287 0.079 0.000 0.811 233 K CB 2.074 34.604 32.500 0.051 0.000 1.120 233 K HN 0.706 nan 8.250 nan 0.000 0.428 234 G N 1.335 110.160 108.800 0.043 0.000 2.466 234 G HA2 0.379 4.339 3.960 0.000 0.000 0.291 234 G HA3 0.379 4.339 3.960 0.000 0.000 0.291 234 G C -1.907 173.071 174.900 0.131 0.000 1.460 234 G CA -0.786 44.284 45.100 -0.049 0.000 0.791 234 G HN 0.442 nan 8.290 nan 0.000 0.505 235 R N 0.069 120.621 120.500 0.086 0.000 2.502 235 R HA 0.500 4.840 4.340 0.000 0.000 0.298 235 R C 0.425 176.801 176.300 0.126 0.000 1.018 235 R CA -0.448 55.737 56.100 0.142 0.000 0.899 235 R CB 1.747 32.086 30.300 0.066 0.000 1.181 235 R HN 0.787 nan 8.270 nan 0.000 0.444 236 V N 0.947 120.994 119.914 0.221 0.000 3.645 236 V HA 0.253 4.373 4.120 0.000 0.000 0.275 236 V C 0.296 176.451 176.094 0.102 0.000 1.356 236 V CA -0.158 62.238 62.300 0.160 0.000 1.051 236 V CB 0.424 32.391 31.823 0.240 0.000 0.828 236 V HN 0.464 nan 8.190 nan 0.000 0.441 237 V N 0.513 120.484 119.914 0.095 0.000 3.677 237 V HA -0.169 3.951 4.120 0.000 0.000 0.479 237 V C -0.162 175.938 176.094 0.010 0.000 0.682 237 V CA 0.849 63.167 62.300 0.030 0.000 1.977 237 V CB -1.439 30.377 31.823 -0.011 0.000 2.402 237 V HN 0.478 nan 8.190 nan 0.000 0.501 238 V N 6.343 126.254 119.914 -0.004 0.000 2.328 238 V HA 0.501 4.621 4.120 0.000 0.000 0.278 238 V C 0.475 176.502 176.094 -0.112 0.000 1.021 238 V CA -0.288 61.989 62.300 -0.039 0.000 0.838 238 V CB 1.551 33.341 31.823 -0.056 0.000 0.999 238 V HN 0.845 nan 8.190 nan 0.000 0.447 239 R N 3.116 123.513 120.500 -0.171 0.000 2.536 239 R HA 0.554 4.894 4.340 0.000 0.000 0.279 239 R C 0.050 176.218 176.300 -0.221 0.000 1.001 239 R CA -0.349 55.551 56.100 -0.335 0.000 1.027 239 R CB 1.270 31.284 30.300 -0.476 0.000 1.096 239 R HN 0.677 nan 8.270 nan 0.000 0.502 240 S N 1.254 116.831 115.700 -0.204 0.000 2.592 240 S HA 0.277 4.747 4.470 0.000 0.000 0.271 240 S C -0.224 174.397 174.600 0.034 0.000 1.326 240 S CA -0.572 57.621 58.200 -0.011 0.000 1.024 240 S CB 1.274 64.542 63.200 0.114 0.000 0.921 240 S HN 0.638 nan 8.310 nan 0.000 0.527 241 K N 1.438 121.873 120.400 0.059 0.000 2.297 241 K HA 0.544 4.864 4.320 0.000 0.000 0.286 241 K C 0.022 176.686 176.600 0.108 0.000 1.053 241 K CA -0.701 55.629 56.287 0.071 0.000 0.940 241 K CB -0.231 32.298 32.500 0.049 0.000 1.019 241 K HN 0.752 nan 8.250 nan 0.000 0.475 242 T N 0.070 114.704 114.554 0.133 0.000 2.881 242 T HA 0.598 4.948 4.350 0.000 0.000 0.290 242 T C -0.881 173.870 174.700 0.085 0.000 1.000 242 T CA -0.929 61.246 62.100 0.125 0.000 0.978 242 T CB 1.357 70.335 68.868 0.183 0.000 0.997 242 T HN 0.523 nan 8.240 nan 0.000 0.443 243 E N 2.241 122.474 120.200 0.056 0.000 2.256 243 E HA 0.554 4.904 4.350 0.000 0.000 0.267 243 E C -0.298 176.318 176.600 0.026 0.000 0.892 243 E CA -0.859 55.564 56.400 0.039 0.000 0.775 243 E CB 2.716 32.434 29.700 0.031 0.000 1.207 243 E HN 0.836 nan 8.360 nan 0.000 0.420 244 I N -1.172 119.410 120.570 0.019 0.000 2.460 244 I HA 0.471 4.641 4.170 0.000 0.000 0.298 244 I C -0.225 175.896 176.117 0.007 0.000 0.989 244 I CA -0.758 60.547 61.300 0.009 0.000 1.173 244 I CB 1.503 39.505 38.000 0.004 0.000 1.338 244 I HN 0.326 nan 8.210 nan 0.000 0.456 245 E N 4.790 124.992 120.200 0.003 0.000 2.244 245 E HA 0.437 4.787 4.350 0.000 0.000 0.260 245 E C -1.507 175.093 176.600 -0.001 0.000 0.884 245 E CA -1.049 55.353 56.400 0.003 0.000 0.777 245 E CB 1.805 31.507 29.700 0.004 0.000 1.197 245 E HN 0.527 nan 8.360 nan 0.000 0.416 246 K N 2.800 123.200 120.400 -0.001 0.000 2.298 246 K HA 0.255 4.575 4.320 0.000 0.000 0.280 246 K C -0.335 176.263 176.600 -0.002 0.000 1.032 246 K CA -0.579 55.707 56.287 -0.002 0.000 0.958 246 K CB 0.732 33.231 32.500 -0.002 0.000 0.978 246 K HN 0.306 nan 8.250 nan 0.000 0.472 247 L N 1.889 123.109 121.223 -0.004 0.000 2.492 247 L HA 0.396 4.736 4.340 0.000 0.000 0.263 247 L C 0.415 177.283 176.870 -0.004 0.000 1.062 247 L CA -0.239 54.598 54.840 -0.004 0.000 0.817 247 L CB 0.277 42.333 42.059 -0.005 0.000 1.441 247 L HN 0.592 nan 8.230 nan 0.000 0.493 248 K N -0.643 119.755 120.400 -0.004 0.000 2.263 248 K HA 0.613 4.933 4.320 0.000 0.000 0.272 248 K C 0.439 177.036 176.600 -0.005 0.000 1.033 248 K CA -0.167 56.118 56.287 -0.004 0.000 0.884 248 K CB 0.230 32.728 32.500 -0.003 0.000 1.107 248 K HN 1.097 nan 8.250 nan 0.000 0.460 249 G N 0.450 109.247 108.800 -0.005 0.000 2.155 249 G HA2 0.313 4.273 3.960 0.000 0.000 0.130 249 G HA3 0.313 4.273 3.960 0.000 0.000 0.130 249 G C 1.253 176.149 174.900 -0.007 0.000 1.027 249 G CA 0.630 45.726 45.100 -0.006 0.000 0.705 249 G HN 2.204 nan 8.290 nan 0.000 0.496 250 G N -1.368 107.428 108.800 -0.007 0.000 2.196 250 G HA2 0.234 4.194 3.960 0.000 0.000 0.268 250 G HA3 0.234 4.194 3.960 0.000 0.000 0.268 250 G C 0.713 175.608 174.900 -0.009 0.000 0.975 250 G CA 2.037 47.132 45.100 -0.008 0.000 0.648 250 G HN 2.065 nan 8.290 nan 0.000 0.538 251 K N 0.111 120.505 120.400 -0.009 0.000 2.095 251 K HA 0.846 5.166 4.320 0.000 0.000 0.252 251 K C 0.186 176.780 176.600 -0.010 0.000 0.977 251 K CA 0.078 56.358 56.287 -0.011 0.000 0.900 251 K CB 0.894 33.387 32.500 -0.012 0.000 1.060 251 K HN 0.539 nan 8.250 nan 0.000 0.449 252 E N 0.022 120.215 120.200 -0.012 0.000 2.281 252 E HA 0.401 4.751 4.350 0.000 0.000 0.262 252 E C -1.115 175.477 176.600 -0.013 0.000 0.933 252 E CA -0.858 55.535 56.400 -0.012 0.000 0.809 252 E CB 2.117 31.810 29.700 -0.013 0.000 1.242 252 E HN 0.562 nan 8.360 nan 0.000 0.418 253 Q N 1.746 121.539 119.800 -0.011 0.000 2.305 253 Q HA 0.411 4.751 4.340 0.000 0.000 0.271 253 Q C -1.597 174.397 176.000 -0.010 0.000 1.046 253 Q CA -0.478 55.318 55.803 -0.011 0.000 0.798 253 Q CB 1.351 30.084 28.738 -0.007 0.000 1.286 253 Q HN 0.502 nan 8.270 nan 0.000 0.435 254 I N 3.651 124.212 120.570 -0.015 0.000 2.321 254 I HA 0.353 4.523 4.170 0.000 0.000 0.291 254 I C -0.522 175.593 176.117 -0.003 0.000 0.998 254 I CA -0.843 60.448 61.300 -0.015 0.000 1.227 254 I CB 1.677 39.655 38.000 -0.037 0.000 1.368 254 I HN 0.343 nan 8.210 nan 0.000 0.466 255 V N 8.391 128.310 119.914 0.009 0.000 2.459 255 V HA 0.505 4.625 4.120 0.000 0.000 0.295 255 V C -0.179 175.935 176.094 0.032 0.000 1.029 255 V CA -0.500 61.810 62.300 0.016 0.000 0.874 255 V CB 1.900 33.732 31.823 0.014 0.000 0.985 255 V HN 0.481 nan 8.190 nan 0.000 0.438 256 I N 6.103 126.694 120.570 0.035 0.000 2.312 256 I HA 0.337 4.507 4.170 0.000 0.000 0.290 256 I C 1.019 177.159 176.117 0.038 0.000 1.008 256 I CA -0.175 61.156 61.300 0.052 0.000 1.226 256 I CB 1.706 39.741 38.000 0.057 0.000 1.371 256 I HN 0.617 nan 8.210 nan 0.000 0.468 257 T N 3.569 118.148 114.554 0.042 0.000 3.040 257 T HA 0.149 4.499 4.350 0.000 0.000 0.252 257 T C 0.291 175.011 174.700 0.034 0.000 1.064 257 T CA 0.538 62.657 62.100 0.033 0.000 1.110 257 T CB 0.086 68.974 68.868 0.033 0.000 0.921 257 T HN 0.528 nan 8.240 nan 0.000 0.480 258 E N -0.106 120.119 120.200 0.042 0.000 2.308 258 E HA 0.654 5.004 4.350 0.000 0.000 0.275 258 E C -0.788 175.838 176.600 0.043 0.000 0.890 258 E CA -0.414 56.012 56.400 0.042 0.000 0.754 258 E CB 2.117 31.845 29.700 0.047 0.000 1.207 258 E HN 0.265 nan 8.360 nan 0.000 0.426 259 I N 1.412 122.003 120.570 0.035 0.000 2.822 259 I HA 0.721 4.891 4.170 0.000 0.000 0.312 259 I C -2.194 173.933 176.117 0.016 0.000 1.011 259 I CA -2.408 58.908 61.300 0.027 0.000 1.105 259 I CB 0.569 38.578 38.000 0.016 0.000 1.291 259 I HN 0.381 nan 8.210 nan 0.000 0.474 260 P HA 0.128 nan 4.420 nan 0.000 0.274 260 P C -0.952 176.328 177.300 -0.034 0.000 1.256 260 P CA 0.003 63.077 63.100 -0.044 0.000 0.795 260 P CB 0.368 32.030 31.700 -0.063 0.000 1.038 261 Y N 1.139 121.253 120.300 -0.310 0.000 2.712 261 Y HA -0.113 4.437 4.550 0.000 0.000 0.333 261 Y C 1.672 177.488 175.900 -0.139 0.000 1.225 261 Y CA 1.204 59.115 58.100 -0.316 0.000 1.499 261 Y CB -0.439 37.544 38.460 -0.794 0.000 1.288 261 Y HN 0.699 nan 8.280 nan 0.000 0.575 262 E N 1.347 121.207 120.200 -0.567 0.000 3.912 262 E HA -0.286 4.064 4.350 0.000 0.000 0.335 262 E C -0.347 176.149 176.600 -0.172 0.000 0.654 262 E CA 0.883 57.029 56.400 -0.424 0.000 1.177 262 E CB -0.846 28.567 29.700 -0.479 0.000 1.650 262 E HN 0.328 nan 8.360 nan 0.000 0.430 263 I N 2.834 123.334 120.570 -0.115 0.000 2.441 263 I HA 0.042 4.212 4.170 0.000 0.000 0.287 263 I C 0.544 176.634 176.117 -0.046 0.000 1.049 263 I CA -0.093 61.169 61.300 -0.063 0.000 1.381 263 I CB 0.281 38.255 38.000 -0.043 0.000 1.409 263 I HN 0.088 nan 8.210 nan 0.000 0.523 264 N N 6.880 125.556 118.700 -0.040 0.000 2.455 264 N HA 0.110 4.850 4.740 0.000 0.000 0.280 264 N C 0.135 175.622 175.510 -0.039 0.000 1.055 264 N CA -0.747 52.277 53.050 -0.043 0.000 0.961 264 N CB 0.801 39.266 38.487 -0.036 0.000 1.121 264 N HN 0.500 nan 8.380 nan 0.000 0.476 265 K N -0.180 120.189 120.400 -0.052 0.000 2.630 265 K HA 0.257 4.577 4.320 0.000 0.000 0.204 265 K C 0.577 177.155 176.600 -0.037 0.000 1.024 265 K CA 0.028 56.291 56.287 -0.041 0.000 1.157 265 K CB -0.004 32.466 32.500 -0.050 0.000 0.899 265 K HN 0.498 nan 8.250 nan 0.000 0.501 266 A N 1.213 124.013 122.820 -0.035 0.000 1.983 266 A HA -0.018 4.302 4.320 0.000 0.000 0.207 266 A C 2.012 179.586 177.584 -0.016 0.000 1.412 266 A CA 0.306 52.326 52.037 -0.028 0.000 0.750 266 A CB -0.433 18.549 19.000 -0.031 0.000 1.047 266 A HN 0.425 nan 8.150 nan 0.000 0.504 267 N N -0.008 118.684 118.700 -0.014 0.000 2.216 267 N HA -0.054 4.686 4.740 0.000 0.000 0.183 267 N C 1.179 176.688 175.510 -0.001 0.000 1.017 267 N CA 0.805 53.852 53.050 -0.007 0.000 0.861 267 N CB 0.013 38.494 38.487 -0.009 0.000 0.986 267 N HN 0.284 nan 8.380 nan 0.000 0.428 268 L N 1.226 122.448 121.223 -0.002 0.000 2.599 268 L HA 0.073 4.413 4.340 0.000 0.000 0.230 268 L C 1.760 178.638 176.870 0.012 0.000 1.141 268 L CA 0.419 55.264 54.840 0.008 0.000 0.877 268 L CB -0.108 41.955 42.059 0.007 0.000 1.009 268 L HN 0.060 nan 8.230 nan 0.000 0.447 269 V N -0.253 119.664 119.914 0.005 0.000 3.431 269 V HA -0.032 4.088 4.120 0.000 0.000 0.253 269 V C 2.512 178.611 176.094 0.008 0.000 1.184 269 V CA 1.341 63.644 62.300 0.005 0.000 1.104 269 V CB 0.645 32.465 31.823 -0.004 0.000 0.799 269 V HN 0.440 nan 8.190 nan 0.000 0.462 270 K N 0.112 120.517 120.400 0.007 0.000 2.211 270 K HA 0.143 4.463 4.320 0.000 0.000 0.201 270 K C 2.079 178.690 176.600 0.019 0.000 1.052 270 K CA 1.185 57.477 56.287 0.010 0.000 0.973 270 K CB -0.808 31.695 32.500 0.005 0.000 0.766 270 K HN 0.551 nan 8.250 nan 0.000 0.466 271 K N 0.517 120.931 120.400 0.023 0.000 2.439 271 K HA 0.310 4.630 4.320 0.000 0.000 0.197 271 K C 1.787 178.417 176.600 0.050 0.000 1.041 271 K CA 1.139 57.447 56.287 0.035 0.000 0.970 271 K CB -0.585 31.934 32.500 0.031 0.000 0.773 271 K HN 0.541 nan 8.250 nan 0.000 0.479 272 I N -0.416 120.180 120.570 0.043 0.000 3.645 272 I HA -0.049 4.121 4.170 0.000 0.000 0.300 272 I C 1.737 177.881 176.117 0.044 0.000 1.260 272 I CA 0.555 61.886 61.300 0.052 0.000 1.365 272 I CB 0.506 38.531 38.000 0.042 0.000 1.077 272 I HN 0.393 nan 8.210 nan 0.000 0.439 273 D N 0.785 121.204 120.400 0.031 0.000 2.249 273 D HA -0.152 4.488 4.640 0.000 0.000 0.205 273 D C 1.022 177.335 176.300 0.022 0.000 0.962 273 D CA 0.743 54.755 54.000 0.019 0.000 0.860 273 D CB 0.214 41.021 40.800 0.011 0.000 0.955 273 D HN 0.271 nan 8.370 nan 0.000 0.505 274 D N -0.057 120.363 120.400 0.033 0.000 2.392 274 D HA -0.072 4.568 4.640 0.000 0.000 0.228 274 D C 1.960 178.286 176.300 0.044 0.000 1.003 274 D CA 0.171 54.193 54.000 0.036 0.000 0.917 274 D CB 0.434 41.261 40.800 0.045 0.000 0.890 274 D HN 0.165 nan 8.370 nan 0.000 0.532 275 V N 0.705 120.651 119.914 0.054 0.000 2.599 275 V HA -0.133 3.987 4.120 0.000 0.000 0.245 275 V C 2.226 178.308 176.094 -0.021 0.000 1.046 275 V CA 1.336 63.667 62.300 0.052 0.000 1.065 275 V CB -0.112 31.784 31.823 0.121 0.000 0.703 275 V HN 0.183 nan 8.190 nan 0.000 0.464 276 R N 1.457 121.949 120.500 -0.013 0.000 2.189 276 R HA 0.214 4.554 4.340 0.000 0.000 0.203 276 R C 1.641 177.925 176.300 -0.027 0.000 1.012 276 R CA 1.440 57.522 56.100 -0.030 0.000 1.015 276 R CB -1.162 29.124 30.300 -0.023 0.000 0.938 276 R HN 0.312 nan 8.270 nan 0.000 0.472 277 V N 0.158 120.064 119.914 -0.014 0.000 3.636 277 V HA 0.274 4.394 4.120 0.000 0.000 0.279 277 V C 0.514 176.600 176.094 -0.013 0.000 1.263 277 V CA 1.184 63.477 62.300 -0.011 0.000 1.182 277 V CB -1.638 30.183 31.823 -0.003 0.000 0.955 277 V HN 0.661 nan 8.190 nan 0.000 0.443 278 N N 0.259 118.946 118.700 -0.022 0.000 3.153 278 N HA 0.176 4.916 4.740 0.000 0.000 0.208 278 N C -0.278 175.197 175.510 -0.059 0.000 1.462 278 N CA -0.063 52.970 53.050 -0.029 0.000 0.754 278 N CB -0.481 38.000 38.487 -0.010 0.000 1.558 278 N HN 0.402 nan 8.380 nan 0.000 0.605 279 N N 0.830 119.487 118.700 -0.071 0.000 2.292 279 N HA -0.084 4.656 4.740 0.000 0.000 0.284 279 N C 0.134 175.549 175.510 -0.159 0.000 1.387 279 N CA 0.744 53.731 53.050 -0.105 0.000 0.961 279 N CB 0.304 38.741 38.487 -0.084 0.000 1.356 279 N HN 0.529 nan 8.380 nan 0.000 0.491 280 K N 1.396 121.646 120.400 -0.250 0.000 2.477 280 K HA 0.126 4.446 4.320 0.000 0.000 0.208 280 K C 0.423 176.645 176.600 -0.631 0.000 1.117 280 K CA 0.083 56.107 56.287 -0.438 0.000 1.039 280 K CB 0.352 32.537 32.500 -0.525 0.000 0.937 280 K HN 0.533 nan 8.250 nan 0.000 0.570 281 V N -3.575 116.088 119.914 -0.418 0.000 3.165 281 V HA 0.933 5.053 4.120 0.000 0.000 0.307 281 V C 0.885 176.864 176.094 -0.191 0.000 1.281 281 V CA -0.637 61.458 62.300 -0.342 0.000 1.056 281 V CB 0.980 32.645 31.823 -0.262 0.000 1.178 281 V HN 0.086 nan 8.190 nan 0.000 0.475 282 A N 0.195 122.932 122.820 -0.138 0.000 3.975 282 A HA 0.639 4.959 4.320 0.000 0.000 0.169 282 A C 1.389 178.927 177.584 -0.076 0.000 1.707 282 A CA 0.331 52.313 52.037 -0.091 0.000 1.474 282 A CB -1.226 nan 19.000 nan 0.000 1.327 282 A HN 1.952 nan 8.150 nan 0.000 0.500 283 G N -0.515 108.250 108.800 -0.058 0.000 2.985 283 G HA2 0.477 4.437 3.960 0.000 0.000 0.282 283 G HA3 0.477 4.437 3.960 0.000 0.000 0.282 283 G C -0.186 174.687 174.900 -0.045 0.000 0.791 283 G CA 0.545 45.616 45.100 -0.047 0.000 1.934 283 G HN 1.331 nan 8.290 nan 0.000 0.563 284 I N 1.587 122.127 120.570 -0.050 0.000 2.256 284 I HA 0.749 4.919 4.170 0.000 0.000 0.294 284 I C 1.246 177.343 176.117 -0.032 0.000 1.127 284 I CA -0.498 60.777 61.300 -0.041 0.000 1.247 284 I CB -0.217 nan 38.000 nan 0.000 1.460 284 I HN 0.655 nan 8.210 nan 0.000 0.511 285 A N 3.549 126.353 122.820 -0.027 0.000 1.994 285 A HA 0.175 4.495 4.320 0.000 0.000 0.202 285 A C 1.058 178.631 177.584 -0.018 0.000 1.286 285 A CA 1.398 53.422 52.037 -0.022 0.000 0.653 285 A CB -0.227 nan 19.000 nan 0.000 0.926 285 A HN 0.858 nan 8.150 nan 0.000 0.494 286 E N -1.557 118.634 120.200 -0.015 0.000 2.317 286 E HA 0.515 4.865 4.350 0.000 0.000 0.270 286 E C -2.017 174.577 176.600 -0.010 0.000 0.885 286 E CA -0.580 55.812 56.400 -0.012 0.000 0.760 286 E CB 2.250 31.944 29.700 -0.011 0.000 1.227 286 E HN 0.295 nan 8.360 nan 0.000 0.434 287 V N 3.876 123.786 119.914 -0.007 0.000 2.459 287 V HA 0.606 4.726 4.120 0.000 0.000 0.295 287 V C -1.016 175.075 176.094 -0.005 0.000 1.029 287 V CA -0.385 61.912 62.300 -0.005 0.000 0.874 287 V CB 1.518 33.340 31.823 -0.001 0.000 0.985 287 V HN 0.632 nan 8.190 nan 0.000 0.438 288 R N 3.674 124.171 120.500 -0.005 0.000 2.711 288 R HA 0.535 4.875 4.340 0.000 0.000 0.284 288 R C -0.750 175.546 176.300 -0.006 0.000 0.968 288 R CA -0.519 55.577 56.100 -0.006 0.000 0.924 288 R CB 1.432 31.729 30.300 -0.006 0.000 1.162 288 R HN 0.721 nan 8.270 nan 0.000 0.465 289 D N 2.112 122.507 120.400 -0.009 0.000 2.795 289 D HA 0.041 4.681 4.640 0.000 0.000 0.335 289 D C -0.599 175.692 176.300 -0.015 0.000 1.262 289 D CA -0.041 53.951 54.000 -0.013 0.000 0.885 289 D CB 0.575 41.366 40.800 -0.016 0.000 1.047 289 D HN 0.686 nan 8.370 nan 0.000 0.500 290 E N -0.221 119.972 120.200 -0.012 0.000 2.311 290 E HA 0.082 4.432 4.350 0.000 0.000 0.198 290 E C -0.134 176.458 176.600 -0.014 0.000 1.115 290 E CA -0.429 55.963 56.400 -0.012 0.000 1.140 290 E CB -0.188 29.507 29.700 -0.008 0.000 1.204 290 E HN 0.098 nan 8.360 nan 0.000 0.446 291 S N 1.193 116.881 115.700 -0.020 0.000 2.399 291 S HA 0.081 4.551 4.470 0.000 0.000 0.301 291 S C 0.186 174.766 174.600 -0.033 0.000 1.093 291 S CA -0.796 57.389 58.200 -0.025 0.000 1.077 291 S CB 0.916 64.097 63.200 -0.031 0.000 0.980 291 S HN 0.336 nan 8.310 nan 0.000 0.494 292 D N 3.579 123.964 120.400 -0.026 0.000 2.799 292 D HA 0.157 4.797 4.640 0.000 0.000 0.267 292 D C 0.708 176.990 176.300 -0.030 0.000 1.468 292 D CA -0.307 53.676 54.000 -0.027 0.000 1.077 292 D CB 0.264 41.054 40.800 -0.016 0.000 1.065 292 D HN 0.514 nan 8.370 nan 0.000 0.359 293 R N 0.189 120.679 120.500 -0.016 0.000 2.987 293 R HA 0.170 4.510 4.340 0.000 0.000 0.248 293 R C -0.971 175.328 176.300 -0.001 0.000 1.264 293 R CA -0.161 55.934 56.100 -0.009 0.000 1.026 293 R CB 1.400 31.701 30.300 0.001 0.000 1.286 293 R HN 0.019 nan 8.270 nan 0.000 0.483 294 D N -0.980 119.426 120.400 0.009 0.000 3.059 294 D HA -0.166 4.474 4.640 0.000 0.000 0.220 294 D C 0.001 176.309 176.300 0.013 0.000 1.169 294 D CA 2.408 56.416 54.000 0.014 0.000 0.902 294 D CB -0.897 39.911 40.800 0.012 0.000 1.116 294 D HN 1.056 nan 8.370 nan 0.000 0.417 295 G N -2.415 106.389 108.800 0.007 0.000 2.447 295 G HA2 -0.019 3.941 3.960 0.000 0.000 0.220 295 G HA3 -0.019 3.941 3.960 0.000 0.000 0.220 295 G C -0.692 174.204 174.900 -0.006 0.000 1.261 295 G CA -0.469 44.635 45.100 0.006 0.000 1.000 295 G HN 0.411 nan 8.290 nan 0.000 0.515 296 L N 0.064 121.286 121.223 -0.001 0.000 2.456 296 L HA 0.893 5.233 4.340 0.000 0.000 0.257 296 L C 0.777 177.648 176.870 0.001 0.000 1.162 296 L CA -0.063 54.773 54.840 -0.006 0.000 0.808 296 L CB 1.395 43.453 42.059 -0.000 0.000 1.136 296 L HN 0.943 nan 8.230 nan 0.000 0.466 297 R N 2.335 122.834 120.500 -0.002 0.000 3.207 297 R HA 0.376 4.716 4.340 0.000 0.000 0.238 297 R C -2.151 174.149 176.300 -0.000 0.000 1.724 297 R CA -0.059 56.042 56.100 0.002 0.000 1.079 297 R CB -0.081 30.219 30.300 -0.001 0.000 1.503 297 R HN 0.353 nan 8.270 nan 0.000 0.471 298 I N 3.293 123.866 120.570 0.005 0.000 2.460 298 I HA 0.492 4.662 4.170 0.000 0.000 0.277 298 I C 0.078 176.199 176.117 0.007 0.000 1.057 298 I CA -0.824 60.479 61.300 0.005 0.000 1.179 298 I CB 1.096 39.102 38.000 0.010 0.000 1.329 298 I HN 0.633 nan 8.210 nan 0.000 0.478 299 A N 7.663 130.485 122.820 0.002 0.000 2.289 299 A HA 0.769 5.089 4.320 0.000 0.000 0.298 299 A C -0.059 177.523 177.584 -0.003 0.000 1.208 299 A CA -0.367 51.670 52.037 0.000 0.000 0.845 299 A CB 0.432 nan 19.000 nan 0.000 1.125 299 A HN 0.616 nan 8.150 nan 0.000 0.517 300 I N 2.427 122.994 120.570 -0.006 0.000 2.388 300 I HA 0.348 4.518 4.170 0.000 0.000 0.281 300 I C 0.914 177.023 176.117 -0.014 0.000 1.046 300 I CA -0.124 61.170 61.300 -0.011 0.000 1.187 300 I CB 1.244 39.234 38.000 -0.016 0.000 1.351 300 I HN 0.808 nan 8.210 nan 0.000 0.472 301 E N 8.261 128.454 120.200 -0.012 0.000 1.865 301 E HA 0.380 4.730 4.350 0.000 0.000 0.269 301 E C -0.037 176.554 176.600 -0.016 0.000 1.177 301 E CA -0.261 56.131 56.400 -0.013 0.000 0.932 301 E CB -0.082 nan 29.700 nan 0.000 1.066 301 E HN 0.576 nan 8.360 nan 0.000 0.405 302 L N 0.712 121.924 121.223 -0.019 0.000 2.468 302 L HA 0.305 4.645 4.340 0.000 0.000 0.253 302 L C 1.252 178.110 176.870 -0.021 0.000 1.237 302 L CA -0.233 54.594 54.840 -0.022 0.000 0.823 302 L CB 0.404 42.447 42.059 -0.026 0.000 1.124 302 L HN 0.448 nan 8.230 nan 0.000 0.504 303 K N -0.072 120.314 120.400 -0.024 0.000 2.399 303 K HA 0.153 4.473 4.320 0.000 0.000 0.247 303 K C 0.974 177.562 176.600 -0.020 0.000 1.036 303 K CA -0.646 55.628 56.287 -0.022 0.000 0.977 303 K CB 0.611 33.096 32.500 -0.025 0.000 1.272 303 K HN 0.474 nan 8.250 nan 0.000 0.501 304 K N 0.048 120.437 120.400 -0.019 0.000 2.418 304 K HA 0.022 4.343 4.320 0.000 0.000 0.195 304 K C -0.409 176.181 176.600 -0.018 0.000 1.035 304 K CA 0.957 57.234 56.287 -0.017 0.000 1.003 304 K CB 0.112 32.603 32.500 -0.014 0.000 0.793 304 K HN 0.369 nan 8.250 nan 0.000 0.494 308 T N 2.408 116.946 114.554 -0.027 0.000 2.817 308 T HA 0.214 4.564 4.350 0.000 0.000 0.293 308 T C 0.804 175.488 174.700 -0.026 0.000 0.964 308 T CA 0.399 62.481 62.100 -0.031 0.000 1.085 308 T CB 1.194 70.047 68.868 -0.025 0.000 0.921 308 T HN 0.803 nan 8.240 nan 0.000 0.502 309 E N 0.163 120.339 120.200 -0.039 0.000 4.229 309 E HA -0.210 4.140 4.350 0.000 0.000 0.250 309 E C 1.366 177.951 176.600 -0.026 0.000 0.673 309 E CA 0.878 57.260 56.400 -0.031 0.000 2.335 309 E CB -1.625 28.073 29.700 -0.003 0.000 1.684 309 E HN 0.477 nan 8.360 nan 0.000 0.598 310 L N 0.573 121.785 121.223 -0.019 0.000 2.162 310 L HA 0.240 4.580 4.340 0.000 0.000 0.205 310 L C 2.567 179.440 176.870 0.005 0.000 1.086 310 L CA 1.812 56.651 54.840 -0.000 0.000 0.778 310 L CB -1.003 41.052 42.059 -0.007 0.000 0.928 310 L HN 0.138 nan 8.230 nan 0.000 0.446 311 V N -0.599 119.300 119.914 -0.026 0.000 2.379 311 V HA -0.209 3.911 4.120 0.000 0.000 0.245 311 V C 2.605 178.677 176.094 -0.037 0.000 1.044 311 V CA 1.628 63.917 62.300 -0.018 0.000 1.036 311 V CB -0.221 31.576 31.823 -0.044 0.000 0.664 311 V HN 0.660 nan 8.190 nan 0.000 0.453 312 L N 0.750 121.888 121.223 -0.141 0.000 2.042 312 L HA -0.182 4.158 4.340 0.000 0.000 0.210 312 L C 1.999 178.595 176.870 -0.457 0.000 1.076 312 L CA 2.188 56.806 54.840 -0.370 0.000 0.749 312 L CB -0.869 40.957 42.059 -0.388 0.000 0.893 312 L HN 0.332 nan 8.230 nan 0.000 0.432 313 N N -2.325 116.277 118.700 -0.164 0.000 2.244 313 N HA -0.227 4.513 4.740 0.000 0.000 0.183 313 N C 1.701 177.275 175.510 0.107 0.000 1.016 313 N CA 1.305 54.364 53.050 0.016 0.000 0.866 313 N CB -0.298 38.240 38.487 0.085 0.000 0.980 313 N HN 0.501 nan 8.380 nan 0.000 0.430 314 Y N 0.685 120.990 120.300 0.008 0.000 2.163 314 Y HA -0.161 4.389 4.550 0.000 0.000 0.288 314 Y C 1.686 177.659 175.900 0.122 0.000 1.136 314 Y CA 1.106 59.244 58.100 0.064 0.000 1.147 314 Y CB -0.180 38.257 38.460 -0.039 0.000 0.987 314 Y HN -0.034 nan 8.280 nan 0.000 0.509 315 L N -0.507 120.744 121.223 0.047 0.000 1.990 315 L HA -0.258 4.082 4.340 0.000 0.000 0.213 315 L C 2.306 179.235 176.870 0.098 0.000 1.072 315 L CA 1.696 56.547 54.840 0.018 0.000 0.755 315 L CB -1.744 40.292 42.059 -0.038 0.000 0.889 315 L HN 0.231 nan 8.230 nan 0.000 0.432 316 F N 0.340 120.292 119.950 0.003 0.000 2.154 316 F HA -0.258 4.269 4.527 0.000 0.000 0.301 316 F C 2.483 178.257 175.800 -0.043 0.000 1.087 316 F CA 1.585 59.579 58.000 -0.010 0.000 1.274 316 F CB -1.467 37.538 39.000 0.008 0.000 1.009 316 F HN 0.205 nan 8.300 nan 0.000 0.485 317 K N -0.526 119.957 120.400 0.140 0.000 2.020 317 K HA -0.081 4.239 4.320 0.000 0.000 0.206 317 K C 1.930 178.431 176.600 -0.165 0.000 1.038 317 K CA 1.354 57.632 56.287 -0.014 0.000 0.947 317 K CB -1.786 30.727 32.500 0.020 0.000 0.744 317 K HN 0.278 nan 8.250 nan 0.000 0.442 318 Y N 2.196 122.299 120.300 -0.329 0.000 2.571 318 Y HA 0.028 4.578 4.550 0.000 0.000 0.294 318 Y C 1.725 177.519 175.900 -0.177 0.000 1.141 318 Y CA 1.065 58.967 58.100 -0.331 0.000 1.308 318 Y CB -0.334 37.735 38.460 -0.651 0.000 1.002 318 Y HN 0.498 nan 8.280 nan 0.000 0.551 319 T N -3.997 110.554 114.554 -0.005 0.000 2.905 319 T HA 0.259 4.609 4.350 0.000 0.000 0.283 319 T C 0.076 174.786 174.700 0.018 0.000 1.031 319 T CA -0.922 61.192 62.100 0.024 0.000 1.002 319 T CB 1.678 70.578 68.868 0.053 0.000 1.200 319 T HN -0.082 nan 8.240 nan 0.000 0.560 320 D N 0.690 121.102 120.400 0.019 0.000 2.706 320 D HA 0.177 4.817 4.640 0.000 0.000 0.236 320 D C 0.938 177.254 176.300 0.027 0.000 1.231 320 D CA -0.081 53.923 54.000 0.006 0.000 0.828 320 D CB 0.351 41.145 40.800 -0.011 0.000 1.015 320 D HN 0.263 nan 8.370 nan 0.000 0.484 321 L N 0.170 121.441 121.223 0.080 0.000 2.554 321 L HA 0.065 4.405 4.340 0.000 0.000 0.226 321 L C 0.383 177.290 176.870 0.062 0.000 1.137 321 L CA 0.910 55.834 54.840 0.140 0.000 0.863 321 L CB 0.142 42.376 42.059 0.293 0.000 0.985 321 L HN -0.013 nan 8.230 nan 0.000 0.451 322 Q N -0.082 119.718 119.800 0.000 0.000 2.334 322 Q HA 0.371 4.711 4.340 0.000 0.000 0.249 322 Q C -1.605 174.359 176.000 -0.060 0.000 0.909 322 Q CA -0.376 55.361 55.803 -0.110 0.000 0.823 322 Q CB 1.658 30.269 28.738 -0.212 0.000 1.353 322 Q HN 0.060 nan 8.270 nan 0.000 0.433 323 I N 2.420 122.957 120.570 -0.055 0.000 3.133 323 I HA 0.504 4.674 4.170 0.000 0.000 0.311 323 I C -1.134 174.974 176.117 -0.014 0.000 1.072 323 I CA -0.812 60.467 61.300 -0.034 0.000 1.015 323 I CB 2.378 40.363 38.000 -0.026 0.000 1.233 323 I HN 0.740 nan 8.210 nan 0.000 0.473 324 N N 2.366 121.065 118.700 -0.002 0.000 2.443 324 N HA 0.326 5.066 4.740 0.000 0.000 0.295 324 N C -1.897 173.657 175.510 0.073 0.000 1.076 324 N CA -0.452 52.618 53.050 0.032 0.000 0.919 324 N CB 1.227 39.717 38.487 0.004 0.000 1.176 324 N HN 0.463 nan 8.380 nan 0.000 0.487 325 Y N 1.676 121.990 120.300 0.023 0.000 2.328 325 Y HA 0.307 4.857 4.550 0.000 0.000 0.337 325 Y C -0.868 175.096 175.900 0.107 0.000 0.966 325 Y CA -0.791 57.327 58.100 0.029 0.000 1.136 325 Y CB 0.797 39.266 38.460 0.016 0.000 1.170 325 Y HN 0.469 nan 8.280 nan 0.000 0.470 326 N N 7.037 125.563 118.700 -0.291 0.000 2.501 326 N HA 0.190 4.930 4.740 0.000 0.000 0.245 326 N C -1.260 174.231 175.510 -0.032 0.000 0.974 326 N CA -0.190 52.827 53.050 -0.056 0.000 0.941 326 N CB 0.592 39.034 38.487 -0.076 0.000 1.122 326 N HN 0.545 nan 8.380 nan 0.000 0.507 327 F N 1.647 121.626 119.950 0.049 0.000 2.484 327 F HA 0.100 4.627 4.527 0.000 0.000 0.360 327 F C 1.112 176.947 175.800 0.059 0.000 1.101 327 F CA 0.026 58.104 58.000 0.129 0.000 1.251 327 F CB 0.551 39.650 39.000 0.165 0.000 1.132 327 F HN 0.372 nan 8.300 nan 0.000 0.570 328 N N 4.405 123.258 118.700 0.255 0.000 2.932 328 N HA 0.180 4.920 4.740 0.000 0.000 0.242 328 N C -1.532 174.069 175.510 0.151 0.000 1.351 328 N CA -0.362 52.780 53.050 0.154 0.000 0.785 328 N CB 0.515 39.047 38.487 0.074 0.000 1.501 328 N HN 0.466 nan 8.380 nan 0.000 0.584 329 M N 2.625 122.334 119.600 0.182 0.000 2.111 329 M HA 0.410 4.890 4.480 0.000 0.000 0.351 329 M C -0.664 175.695 176.300 0.098 0.000 1.214 329 M CA -0.756 54.638 55.300 0.156 0.000 1.120 329 M CB 1.058 33.784 32.600 0.211 0.000 1.443 329 M HN 0.011 nan 8.290 nan 0.000 0.429 330 V N 2.497 122.454 119.914 0.072 0.000 2.604 330 V HA 0.959 5.079 4.120 0.000 0.000 0.305 330 V C -0.247 175.866 176.094 0.032 0.000 1.043 330 V CA -0.626 61.702 62.300 0.047 0.000 0.888 330 V CB 1.783 33.629 31.823 0.038 0.000 0.995 330 V HN 0.928 nan 8.190 nan 0.000 0.429 331 A N 4.376 127.209 122.820 0.020 0.000 2.609 331 A HA 0.891 5.211 4.320 0.000 0.000 0.291 331 A C -1.300 176.283 177.584 -0.002 0.000 1.096 331 A CA -0.604 51.436 52.037 0.004 0.000 0.684 331 A CB 1.325 20.324 19.000 -0.001 0.000 1.282 331 A HN 0.686 nan 8.150 nan 0.000 0.412 332 I N 1.618 122.180 120.570 -0.014 0.000 2.428 332 I HA 0.473 4.643 4.170 0.000 0.000 0.296 332 I C -1.021 175.081 176.117 -0.026 0.000 0.985 332 I CA -0.273 61.017 61.300 -0.017 0.000 1.260 332 I CB 1.638 39.626 38.000 -0.020 0.000 1.389 332 I HN 0.706 nan 8.210 nan 0.000 0.484 333 D N 4.951 125.341 120.400 -0.018 0.000 2.688 333 D HA 0.180 4.820 4.640 0.000 0.000 0.210 333 D C -0.564 175.730 176.300 -0.010 0.000 1.333 333 D CA -0.634 53.355 54.000 -0.020 0.000 0.920 333 D CB 1.013 41.803 40.800 -0.016 0.000 1.554 333 D HN 0.523 nan 8.370 nan 0.000 0.579 334 N N 0.661 119.354 118.700 -0.012 0.000 2.937 334 N HA -0.216 4.524 4.740 0.000 0.000 0.248 334 N C 0.889 176.398 175.510 -0.002 0.000 1.069 334 N CA 1.664 54.712 53.050 -0.005 0.000 0.822 334 N CB -1.917 36.571 38.487 0.000 0.000 1.122 334 N HN 1.282 nan 8.380 nan 0.000 0.554 335 F N -3.016 116.931 119.950 -0.005 0.000 2.699 335 F HA -0.224 4.303 4.527 0.000 0.000 0.343 335 F C 0.853 176.655 175.800 0.003 0.000 0.633 335 F CA 1.876 59.876 58.000 -0.000 0.000 1.365 335 F CB -2.550 nan 39.000 nan 0.000 1.795 335 F HN 0.734 nan 8.300 nan 0.000 0.304 336 T N -0.508 114.048 114.554 0.002 0.000 2.807 336 T HA 0.654 5.004 4.350 0.000 0.000 0.279 336 T C -2.671 172.032 174.700 0.005 0.000 0.993 336 T CA -1.511 60.593 62.100 0.005 0.000 0.970 336 T CB 2.406 71.278 68.868 0.007 0.000 0.950 336 T HN 0.356 nan 8.240 nan 0.000 0.441 337 P HA 0.372 nan 4.420 nan 0.000 0.271 337 P C -0.575 176.733 177.300 0.012 0.000 1.218 337 P CA -0.547 62.559 63.100 0.009 0.000 0.780 337 P CB 0.488 32.195 31.700 0.011 0.000 0.901 338 R N 1.865 122.374 120.500 0.015 0.000 2.548 338 R HA 0.234 4.574 4.340 0.000 0.000 0.280 338 R C -0.983 175.333 176.300 0.027 0.000 1.061 338 R CA -0.647 55.464 56.100 0.019 0.000 0.915 338 R CB 1.373 31.682 30.300 0.015 0.000 1.210 338 R HN 0.461 nan 8.270 nan 0.000 0.442 339 Q N 3.062 122.881 119.800 0.031 0.000 2.304 339 Q HA 0.282 4.622 4.340 0.000 0.000 0.260 339 Q C -1.373 174.654 176.000 0.044 0.000 0.965 339 Q CA -0.009 55.819 55.803 0.043 0.000 0.898 339 Q CB 1.558 30.321 28.738 0.042 0.000 1.196 339 Q HN 0.427 nan 8.270 nan 0.000 0.402 340 V N 3.433 123.382 119.914 0.058 0.000 2.760 340 V HA 0.738 4.858 4.120 0.000 0.000 0.309 340 V C -0.162 175.977 176.094 0.075 0.000 1.077 340 V CA -0.285 62.048 62.300 0.055 0.000 0.910 340 V CB 2.027 33.874 31.823 0.040 0.000 1.008 340 V HN 0.899 nan 8.190 nan 0.000 0.424 341 G N 3.475 112.312 108.800 0.060 0.000 2.522 341 G HA2 0.434 4.394 3.960 0.000 0.000 0.304 341 G HA3 0.434 4.394 3.960 0.000 0.000 0.304 341 G C 0.584 175.506 174.900 0.035 0.000 1.210 341 G CA -0.371 44.773 45.100 0.073 0.000 0.960 341 G HN 0.749 nan 8.290 nan 0.000 0.497 342 I N -0.120 120.452 120.570 0.003 0.000 2.361 342 I HA -0.141 4.029 4.170 0.000 0.000 0.251 342 I C 2.714 178.783 176.117 -0.080 0.000 1.133 342 I CA 0.883 62.109 61.300 -0.125 0.000 1.413 342 I CB 0.103 37.873 38.000 -0.383 0.000 1.073 342 I HN 0.230 nan 8.210 nan 0.000 0.424 343 V N 2.279 122.178 119.914 -0.026 0.000 2.237 343 V HA -0.141 3.979 4.120 0.000 0.000 0.245 343 V C -0.625 175.469 176.094 0.000 0.000 1.046 343 V CA 2.201 64.498 62.300 -0.005 0.000 1.007 343 V CB -2.159 29.675 31.823 0.017 0.000 0.638 343 V HN 0.367 nan 8.190 nan 0.000 0.445 344 P HA 0.016 nan 4.420 nan 0.000 0.242 344 P C 1.490 178.797 177.300 0.012 0.000 1.197 344 P CA 1.043 64.151 63.100 0.013 0.000 0.765 344 P CB -0.038 31.672 31.700 0.016 0.000 0.936 345 I N -0.881 119.687 120.570 -0.003 0.000 2.480 345 I HA -0.119 4.051 4.170 0.000 0.000 0.251 345 I C 2.347 178.476 176.117 0.019 0.000 1.124 345 I CA 0.903 62.199 61.300 -0.007 0.000 1.444 345 I CB -0.379 37.592 38.000 -0.049 0.000 1.098 345 I HN -0.127 nan 8.210 nan 0.000 0.428 346 L N -0.349 120.879 121.223 0.008 0.000 2.131 346 L HA -0.053 4.287 4.340 0.000 0.000 0.206 346 L C 2.617 179.537 176.870 0.084 0.000 1.087 346 L CA 0.701 55.572 54.840 0.053 0.000 0.767 346 L CB -0.536 41.527 42.059 0.006 0.000 0.917 346 L HN 0.101 nan 8.230 nan 0.000 0.441 347 S N -0.233 115.494 115.700 0.045 0.000 2.383 347 S HA -0.163 4.307 4.470 0.000 0.000 0.229 347 S C 2.214 176.846 174.600 0.054 0.000 1.030 347 S CA 1.621 59.843 58.200 0.037 0.000 1.002 347 S CB -0.119 63.095 63.200 0.023 0.000 0.829 347 S HN 0.354 nan 8.310 nan 0.000 0.467 348 S N -0.036 115.701 115.700 0.062 0.000 2.406 348 S HA 0.004 4.474 4.470 0.000 0.000 0.228 348 S C 1.550 176.210 174.600 0.099 0.000 1.020 348 S CA 0.611 58.847 58.200 0.061 0.000 0.965 348 S CB -0.295 62.929 63.200 0.040 0.000 0.798 348 S HN 0.631 nan 8.310 nan 0.000 0.488 349 Y N 3.073 123.383 120.300 0.017 0.000 2.153 349 Y HA -0.002 4.548 4.550 0.000 0.000 0.289 349 Y C 2.023 177.974 175.900 0.086 0.000 1.127 349 Y CA 1.341 59.469 58.100 0.047 0.000 1.131 349 Y CB -0.478 37.986 38.460 0.006 0.000 0.995 349 Y HN 0.301 nan 8.280 nan 0.000 0.505 350 I N -1.086 119.500 120.570 0.027 0.000 2.454 350 I HA -0.073 4.097 4.170 0.000 0.000 0.254 350 I C 2.114 178.246 176.117 0.025 0.000 1.156 350 I CA 1.646 62.943 61.300 -0.004 0.000 1.433 350 I CB -0.742 37.288 38.000 0.050 0.000 1.082 350 I HN 0.175 nan 8.210 nan 0.000 0.432 351 A N 0.670 123.510 122.820 0.033 0.000 1.970 351 A HA -0.177 4.143 4.320 0.000 0.000 0.216 351 A C 2.438 180.030 177.584 0.014 0.000 1.170 351 A CA 1.403 53.465 52.037 0.041 0.000 0.645 351 A CB -1.093 17.935 19.000 0.047 0.000 0.816 351 A HN 0.728 nan 8.150 nan 0.000 0.447 352 H N -0.975 118.022 119.070 -0.122 0.000 2.355 352 H HA 0.059 4.615 4.556 0.000 0.000 0.303 352 H C 2.146 177.352 175.328 -0.203 0.000 1.061 352 H CA 0.742 56.699 56.048 -0.152 0.000 1.368 352 H CB -0.066 29.597 29.762 -0.165 0.000 1.412 352 H HN 0.213 nan 8.280 nan 0.000 0.523 353 R N 1.083 121.324 120.500 -0.432 0.000 2.127 353 R HA -0.137 4.203 4.340 0.000 0.000 0.238 353 R C 2.654 178.778 176.300 -0.294 0.000 1.134 353 R CA 1.627 57.441 56.100 -0.476 0.000 0.975 353 R CB -0.300 29.688 30.300 -0.520 0.000 0.865 353 R HN 0.605 nan 8.270 nan 0.000 0.447 354 R N -0.114 120.269 120.500 -0.196 0.000 2.073 354 R HA -0.050 4.290 4.340 0.000 0.000 0.229 354 R C 1.832 178.020 176.300 -0.185 0.000 1.120 354 R CA 1.252 57.243 56.100 -0.182 0.000 0.967 354 R CB -0.424 29.765 30.300 -0.185 0.000 0.862 354 R HN -0.058 nan 8.270 nan 0.000 0.436 355 E N 0.897 120.991 120.200 -0.177 0.000 2.085 355 E HA -0.124 4.226 4.350 0.000 0.000 0.194 355 E C 1.963 178.458 176.600 -0.174 0.000 0.994 355 E CA 1.514 57.826 56.400 -0.146 0.000 0.801 355 E CB -0.113 29.522 29.700 -0.109 0.000 0.743 355 E HN 0.200 nan 8.360 nan 0.000 0.453 356 V N 0.329 120.077 119.914 -0.278 0.000 2.270 356 V HA -0.234 3.886 4.120 0.000 0.000 0.245 356 V C 2.251 178.244 176.094 -0.168 0.000 1.043 356 V CA 1.771 63.914 62.300 -0.263 0.000 1.014 356 V CB -0.378 31.194 31.823 -0.419 0.000 0.645 356 V HN 0.297 nan 8.190 nan 0.000 0.447 357 I N -0.628 119.842 120.570 -0.166 0.000 2.286 357 I HA -0.229 3.941 4.170 0.000 0.000 0.248 357 I C 2.340 178.402 176.117 -0.092 0.000 1.115 357 I CA 1.103 62.335 61.300 -0.113 0.000 1.392 357 I CB -0.250 37.685 38.000 -0.109 0.000 1.065 357 I HN 0.267 nan 8.210 nan 0.000 0.418 358 L N 0.421 121.579 121.223 -0.108 0.000 2.056 358 L HA -0.144 4.196 4.340 0.000 0.000 0.207 358 L C 2.767 179.607 176.870 -0.050 0.000 1.078 358 L CA 2.058 56.847 54.840 -0.085 0.000 0.749 358 L CB -1.301 40.699 42.059 -0.098 0.000 0.901 358 L HN 0.229 nan 8.230 nan 0.000 0.433 359 A N -0.439 122.349 122.820 -0.053 0.000 1.929 359 A HA -0.210 4.110 4.320 0.000 0.000 0.216 359 A C 2.462 180.052 177.584 0.009 0.000 1.176 359 A CA 1.302 53.326 52.037 -0.021 0.000 0.628 359 A CB -0.483 18.494 19.000 -0.039 0.000 0.816 359 A HN 0.340 nan 8.150 nan 0.000 0.444 360 R N 0.009 120.495 120.500 -0.023 0.000 2.073 360 R HA -0.115 4.225 4.340 0.000 0.000 0.234 360 R C 2.133 178.473 176.300 0.067 0.000 1.134 360 R CA 1.962 58.060 56.100 -0.003 0.000 0.952 360 R CB -0.362 29.917 30.300 -0.036 0.000 0.850 360 R HN 0.446 nan 8.270 nan 0.000 0.433 361 S N 0.223 115.940 115.700 0.029 0.000 2.423 361 S HA -0.049 4.421 4.470 0.000 0.000 0.231 361 S C 1.798 176.422 174.600 0.041 0.000 1.014 361 S CA 0.965 59.182 58.200 0.029 0.000 0.965 361 S CB -0.134 63.062 63.200 -0.007 0.000 0.785 361 S HN 0.386 nan 8.310 nan 0.000 0.495 362 R N -0.237 120.293 120.500 0.050 0.000 2.073 362 R HA 0.044 4.384 4.340 0.000 0.000 0.229 362 R C 2.032 178.376 176.300 0.074 0.000 1.120 362 R CA 1.154 57.280 56.100 0.043 0.000 0.967 362 R CB -0.368 29.953 30.300 0.035 0.000 0.862 362 R HN 0.414 nan 8.270 nan 0.000 0.436 363 F N 2.204 122.135 119.950 -0.031 0.000 2.051 363 F HA -0.244 4.283 4.527 0.000 0.000 0.296 363 F C 1.867 177.653 175.800 -0.024 0.000 1.122 363 F CA 1.750 59.733 58.000 -0.028 0.000 1.201 363 F CB -0.127 38.856 39.000 -0.027 0.000 0.978 363 F HN -0.046 nan 8.300 nan 0.000 0.472 364 D N 0.255 120.791 120.400 0.227 0.000 2.178 364 D HA -0.200 4.440 4.640 0.000 0.000 0.201 364 D C 2.147 178.444 176.300 -0.005 0.000 0.980 364 D CA 1.132 55.198 54.000 0.109 0.000 0.842 364 D CB -0.326 40.552 40.800 0.129 0.000 0.948 364 D HN 0.363 nan 8.370 nan 0.000 0.472 365 K N 0.925 121.319 120.400 -0.011 0.000 2.025 365 K HA -0.140 4.180 4.320 0.000 0.000 0.207 365 K C 1.959 178.519 176.600 -0.067 0.000 1.049 365 K CA 1.010 57.279 56.287 -0.031 0.000 0.933 365 K CB 0.065 32.552 32.500 -0.022 0.000 0.714 365 K HN -0.025 nan 8.250 nan 0.000 0.438 366 E N 0.447 120.583 120.200 -0.106 0.000 2.204 366 E HA -0.193 4.157 4.350 0.000 0.000 0.194 366 E C 1.843 178.337 176.600 -0.178 0.000 0.989 366 E CA 0.971 57.285 56.400 -0.144 0.000 0.824 366 E CB 0.198 29.790 29.700 -0.180 0.000 0.756 366 E HN 0.191 nan 8.360 nan 0.000 0.477 367 K N -0.389 119.884 120.400 -0.211 0.000 2.137 367 K HA 0.022 4.342 4.320 0.000 0.000 0.202 367 K C 1.886 178.431 176.600 -0.093 0.000 1.052 367 K CA 0.808 56.980 56.287 -0.192 0.000 0.961 367 K CB 0.055 32.417 32.500 -0.230 0.000 0.741 367 K HN 0.092 nan 8.250 nan 0.000 0.452 368 A N 1.094 123.876 122.820 -0.064 0.000 1.970 368 A HA -0.063 4.257 4.320 0.000 0.000 0.216 368 A C 1.662 179.232 177.584 -0.024 0.000 1.170 368 A CA 0.979 52.997 52.037 -0.031 0.000 0.645 368 A CB -0.213 18.776 19.000 -0.017 0.000 0.816 368 A HN 0.386 nan 8.150 nan 0.000 0.447 369 E N -0.368 119.810 120.200 -0.036 0.000 2.204 369 E HA -0.111 4.239 4.350 0.000 0.000 0.194 369 E C 2.079 178.671 176.600 -0.012 0.000 0.989 369 E CA 1.133 57.516 56.400 -0.028 0.000 0.824 369 E CB 0.022 29.692 29.700 -0.050 0.000 0.756 369 E HN 0.403 nan 8.360 nan 0.000 0.477 370 K N 0.098 120.483 120.400 -0.025 0.000 2.116 370 K HA 0.056 4.376 4.320 0.000 0.000 0.203 370 K C 2.008 178.628 176.600 0.033 0.000 1.052 370 K CA 0.445 56.732 56.287 0.000 0.000 0.952 370 K CB -0.056 32.420 32.500 -0.040 0.000 0.729 370 K HN 0.061 nan 8.250 nan 0.000 0.446 371 R N 0.266 120.769 120.500 0.005 0.000 2.161 371 R HA 0.137 4.477 4.340 0.000 0.000 0.213 371 R C 2.210 178.516 176.300 0.011 0.000 1.055 371 R CA 0.713 56.814 56.100 0.001 0.000 0.996 371 R CB -0.504 29.789 30.300 -0.011 0.000 0.901 371 R HN 0.283 nan 8.270 nan 0.000 0.456 372 L N 0.327 121.566 121.223 0.026 0.000 2.027 372 L HA -0.173 4.167 4.340 0.000 0.000 0.206 372 L C 2.316 179.223 176.870 0.062 0.000 1.074 372 L CA 2.028 56.887 54.840 0.032 0.000 0.745 372 L CB -0.677 41.402 42.059 0.033 0.000 0.898 372 L HN 0.180 nan 8.230 nan 0.000 0.433 373 H N -0.303 118.752 119.070 -0.025 0.000 2.353 373 H HA -0.196 4.360 4.556 0.000 0.000 0.298 373 H C 2.064 177.373 175.328 -0.032 0.000 1.103 373 H CA 2.564 58.600 56.048 -0.020 0.000 1.293 373 H CB -0.246 29.505 29.762 -0.019 0.000 1.372 373 H HN 0.458 nan 8.280 nan 0.000 0.501 374 I N -0.983 119.532 120.570 -0.092 0.000 2.202 374 I HA -0.224 3.946 4.170 0.000 0.000 0.242 374 I C 2.349 178.373 176.117 -0.155 0.000 1.091 374 I CA 0.962 62.161 61.300 -0.168 0.000 1.368 374 I CB -0.141 37.803 38.000 -0.094 0.000 1.058 374 I HN 0.112 nan 8.210 nan 0.000 0.410 375 V N 0.632 120.491 119.914 -0.091 0.000 2.407 375 V HA -0.281 3.839 4.120 0.000 0.000 0.248 375 V C 2.301 178.346 176.094 -0.081 0.000 1.055 375 V CA 1.819 64.073 62.300 -0.078 0.000 1.049 375 V CB -0.744 31.052 31.823 -0.044 0.000 0.662 375 V HN 0.437 nan 8.190 nan 0.000 0.455 376 E N 0.456 120.614 120.200 -0.070 0.000 2.058 376 E HA -0.200 4.150 4.350 0.000 0.000 0.194 376 E C 2.348 178.904 176.600 -0.074 0.000 0.997 376 E CA 1.429 57.803 56.400 -0.044 0.000 0.801 376 E CB -0.533 29.164 29.700 -0.005 0.000 0.746 376 E HN 0.653 nan 8.360 nan 0.000 0.450 377 G N 0.639 109.332 108.800 -0.177 0.000 2.422 377 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 377 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 377 G C 1.386 176.108 174.900 -0.297 0.000 1.140 377 G CA 0.312 45.223 45.100 -0.315 0.000 0.775 377 G HN 0.060 nan 8.290 nan 0.000 0.545 378 L N 0.824 121.918 121.223 -0.214 0.000 2.376 378 L HA 0.117 4.457 4.340 0.000 0.000 0.219 378 L C 2.483 179.289 176.870 -0.106 0.000 1.133 378 L CA 0.494 55.234 54.840 -0.166 0.000 0.816 378 L CB -0.301 41.673 42.059 -0.142 0.000 0.933 378 L HN 0.142 nan 8.230 nan 0.000 0.449 379 I N -1.340 119.185 120.570 -0.074 0.000 2.400 379 I HA -0.145 4.025 4.170 0.000 0.000 0.248 379 I C 2.703 178.814 176.117 -0.011 0.000 1.109 379 I CA 0.574 61.852 61.300 -0.036 0.000 1.425 379 I CB -1.201 36.787 38.000 -0.020 0.000 1.094 379 I HN 0.124 nan 8.210 nan 0.000 0.425 380 R N 1.012 121.520 120.500 0.014 0.000 2.080 380 R HA -0.094 4.246 4.340 0.000 0.000 0.236 380 R C 2.382 178.728 176.300 0.076 0.000 1.137 380 R CA 1.440 57.591 56.100 0.086 0.000 0.943 380 R CB -1.714 28.727 30.300 0.235 0.000 0.846 380 R HN 0.592 nan 8.270 nan 0.000 0.431 381 V N -1.361 118.564 119.914 0.018 0.000 3.305 381 V HA 0.070 4.190 4.120 0.000 0.000 0.269 381 V C 1.871 177.956 176.094 -0.016 0.000 1.157 381 V CA 1.401 63.703 62.300 0.004 0.000 1.157 381 V CB -0.552 31.223 31.823 -0.079 0.000 0.772 381 V HN 0.190 nan 8.190 nan 0.000 0.498 382 I N 2.221 122.776 120.570 -0.024 0.000 2.480 382 I HA -0.080 4.090 4.170 0.000 0.000 0.251 382 I C 2.714 178.824 176.117 -0.011 0.000 1.124 382 I CA 1.824 63.107 61.300 -0.028 0.000 1.444 382 I CB -0.121 37.855 38.000 -0.039 0.000 1.098 382 I HN 0.507 nan 8.210 nan 0.000 0.428 383 S N 0.905 116.606 115.700 0.001 0.000 2.428 383 S HA -0.035 4.435 4.470 0.000 0.000 0.230 383 S C 1.288 175.894 174.600 0.011 0.000 1.014 383 S CA 0.731 58.935 58.200 0.006 0.000 0.957 383 S CB -0.700 62.506 63.200 0.011 0.000 0.784 383 S HN 0.503 nan 8.310 nan 0.000 0.499 384 I N -1.422 119.160 120.570 0.021 0.000 3.010 384 I HA 0.500 4.670 4.170 0.000 0.000 0.330 384 I C 0.800 176.930 176.117 0.022 0.000 1.334 384 I CA -0.615 60.700 61.300 0.025 0.000 0.945 384 I CB 0.415 38.438 38.000 0.038 0.000 2.027 384 I HN -0.009 nan 8.210 nan 0.000 0.564 385 L N 1.219 122.446 121.223 0.007 0.000 1.988 385 L HA -0.073 4.267 4.340 0.000 0.000 0.207 385 L C 2.019 178.891 176.870 0.003 0.000 1.071 385 L CA 1.962 56.801 54.840 -0.001 0.000 0.744 385 L CB -0.226 41.827 42.059 -0.011 0.000 0.893 385 L HN 0.430 nan 8.230 nan 0.000 0.433 386 D N -0.665 119.737 120.400 0.003 0.000 2.263 386 D HA -0.173 4.467 4.640 0.000 0.000 0.208 386 D C 1.939 178.244 176.300 0.008 0.000 0.971 386 D CA 0.884 54.887 54.000 0.004 0.000 0.867 386 D CB 0.167 40.969 40.800 0.002 0.000 0.929 386 D HN 0.449 nan 8.370 nan 0.000 0.492 387 E N -0.226 119.982 120.200 0.013 0.000 2.285 387 E HA -0.043 4.307 4.350 0.000 0.000 0.194 387 E C 1.895 178.510 176.600 0.024 0.000 0.997 387 E CA 0.052 56.462 56.400 0.017 0.000 0.845 387 E CB 0.304 30.016 29.700 0.020 0.000 0.782 387 E HN 0.017 nan 8.360 nan 0.000 0.491 388 V N 0.128 120.059 119.914 0.027 0.000 2.949 388 V HA -0.068 4.052 4.120 0.000 0.000 0.245 388 V C 1.535 177.639 176.094 0.016 0.000 1.086 388 V CA 0.431 62.751 62.300 0.032 0.000 1.097 388 V CB 0.019 31.867 31.823 0.043 0.000 0.762 388 V HN 0.200 nan 8.190 nan 0.000 0.470 389 I N 1.192 121.766 120.570 0.008 0.000 2.179 389 I HA -0.169 4.001 4.170 0.000 0.000 0.242 389 I C 2.762 178.882 176.117 0.005 0.000 1.088 389 I CA 2.061 63.363 61.300 0.003 0.000 1.357 389 I CB -1.796 36.203 38.000 -0.000 0.000 1.051 389 I HN 0.361 nan 8.210 nan 0.000 0.409 390 A N 0.316 123.140 122.820 0.007 0.000 1.933 390 A HA -0.181 4.139 4.320 0.000 0.000 0.218 390 A C 2.303 179.892 177.584 0.008 0.000 1.175 390 A CA 1.260 53.301 52.037 0.007 0.000 0.628 390 A CB -0.799 18.204 19.000 0.006 0.000 0.814 390 A HN 0.369 nan 8.150 nan 0.000 0.444 391 L N -0.538 120.692 121.223 0.012 0.000 2.217 391 L HA 0.054 4.394 4.340 0.000 0.000 0.211 391 L C 2.072 178.951 176.870 0.015 0.000 1.107 391 L CA 1.327 56.176 54.840 0.015 0.000 0.783 391 L CB -0.241 41.832 42.059 0.023 0.000 0.919 391 L HN 0.419 nan 8.230 nan 0.000 0.442 392 I N -1.393 119.185 120.570 0.013 0.000 2.480 392 I HA -0.170 4.000 4.170 0.000 0.000 0.251 392 I C 2.568 178.689 176.117 0.007 0.000 1.124 392 I CA 0.621 61.926 61.300 0.010 0.000 1.444 392 I CB -0.162 37.841 38.000 0.005 0.000 1.098 392 I HN 0.175 nan 8.210 nan 0.000 0.428 393 R N 1.262 121.766 120.500 0.006 0.000 2.092 393 R HA -0.096 4.244 4.340 0.000 0.000 0.231 393 R C 2.159 178.462 176.300 0.005 0.000 1.119 393 R CA 1.467 57.570 56.100 0.004 0.000 0.970 393 R CB -0.128 30.175 30.300 0.004 0.000 0.864 393 R HN 0.330 nan 8.270 nan 0.000 0.440 394 A N -0.198 122.625 122.820 0.006 0.000 2.169 394 A HA 0.146 4.466 4.320 0.000 0.000 0.212 394 A C 0.783 178.370 177.584 0.006 0.000 1.153 394 A CA 0.229 52.269 52.037 0.005 0.000 0.756 394 A CB 0.104 19.107 19.000 0.005 0.000 0.813 394 A HN 0.262 nan 8.150 nan 0.000 0.471 395 S N -0.657 115.047 115.700 0.007 0.000 2.624 395 S HA 0.261 4.731 4.470 0.000 0.000 0.263 395 S C 1.040 175.644 174.600 0.006 0.000 1.287 395 S CA -0.189 58.015 58.200 0.007 0.000 0.990 395 S CB 1.211 64.417 63.200 0.010 0.000 0.950 395 S HN 0.502 nan 8.310 nan 0.000 0.561 396 E N 1.191 121.394 120.200 0.006 0.000 2.021 396 E HA 0.038 4.388 4.350 0.000 0.000 0.191 396 E C 0.436 177.039 176.600 0.005 0.000 0.971 396 E CA 1.184 57.587 56.400 0.005 0.000 0.825 396 E CB 0.030 29.733 29.700 0.005 0.000 0.788 396 E HN 0.763 nan 8.360 nan 0.000 0.460 397 N N -2.161 116.542 118.700 0.005 0.000 3.201 397 N HA 0.181 4.921 4.740 0.000 0.000 0.344 397 N C 0.294 175.807 175.510 0.005 0.000 1.465 397 N CA -0.443 52.609 53.050 0.005 0.000 0.731 397 N CB 0.516 39.006 38.487 0.004 0.000 1.677 397 N HN -0.075 nan 8.380 nan 0.000 0.631 398 K N -0.721 119.682 120.400 0.004 0.000 2.025 398 K HA 0.063 4.383 4.320 0.000 0.000 0.207 398 K C 1.884 178.488 176.600 0.006 0.000 1.049 398 K CA 1.417 57.706 56.287 0.004 0.000 0.933 398 K CB -1.382 31.119 32.500 0.002 0.000 0.714 398 K HN 0.587 nan 8.250 nan 0.000 0.438 399 A N 0.264 123.088 122.820 0.006 0.000 1.930 399 A HA -0.133 4.187 4.320 0.000 0.000 0.217 399 A C 2.135 179.725 177.584 0.011 0.000 1.175 399 A CA 2.146 54.188 52.037 0.008 0.000 0.627 399 A CB -1.031 17.973 19.000 0.007 0.000 0.815 399 A HN 0.626 nan 8.150 nan 0.000 0.443 400 D N -1.540 118.866 120.400 0.010 0.000 2.317 400 D HA 0.248 4.888 4.640 0.000 0.000 0.211 400 D C 2.043 178.351 176.300 0.014 0.000 0.966 400 D CA 0.969 54.975 54.000 0.010 0.000 0.876 400 D CB 0.069 40.874 40.800 0.008 0.000 0.927 400 D HN 0.593 nan 8.370 nan 0.000 0.519 401 A N -0.108 122.720 122.820 0.014 0.000 2.021 401 A HA 0.110 4.430 4.320 0.000 0.000 0.216 401 A C 2.060 179.660 177.584 0.027 0.000 1.163 401 A CA 0.848 52.896 52.037 0.018 0.000 0.676 401 A CB -0.227 18.781 19.000 0.013 0.000 0.818 401 A HN 0.278 nan 8.150 nan 0.000 0.453 402 K N -0.351 120.063 120.400 0.024 0.000 2.097 402 K HA -0.103 4.217 4.320 0.000 0.000 0.205 402 K C 1.864 178.490 176.600 0.043 0.000 1.050 402 K CA 1.506 57.812 56.287 0.033 0.000 0.938 402 K CB -0.033 32.480 32.500 0.022 0.000 0.718 402 K HN 0.341 nan 8.250 nan 0.000 0.442 403 E N 0.102 120.321 120.200 0.031 0.000 2.158 403 E HA -0.105 4.245 4.350 0.000 0.000 0.191 403 E C 1.828 178.445 176.600 0.027 0.000 0.982 403 E CA 1.181 57.597 56.400 0.028 0.000 0.823 403 E CB -0.321 29.390 29.700 0.018 0.000 0.766 403 E HN 0.439 nan 8.360 nan 0.000 0.468 404 N N 0.407 119.123 118.700 0.028 0.000 2.573 404 N HA -0.055 4.685 4.740 0.000 0.000 0.187 404 N C 0.828 176.359 175.510 0.035 0.000 1.107 404 N CA 0.597 53.662 53.050 0.025 0.000 0.918 404 N CB -0.604 37.897 38.487 0.023 0.000 0.966 404 N HN 0.058 nan 8.380 nan 0.000 0.448 405 L N 0.769 122.028 121.223 0.060 0.000 2.480 405 L HA 0.151 4.491 4.340 0.000 0.000 0.243 405 L C 1.372 178.253 176.870 0.019 0.000 1.315 405 L CA -0.172 54.726 54.840 0.097 0.000 1.231 405 L CB 0.429 42.627 42.059 0.233 0.000 1.444 405 L HN 0.151 nan 8.230 nan 0.000 0.409 406 K N 0.257 120.640 120.400 -0.027 0.000 2.438 406 K HA 0.273 4.593 4.320 0.000 0.000 0.205 406 K C 0.242 176.783 176.600 -0.099 0.000 1.033 406 K CA -0.145 56.105 56.287 -0.062 0.000 1.089 406 K CB 0.486 32.967 32.500 -0.032 0.000 0.857 406 K HN 0.255 nan 8.250 nan 0.000 0.522 411 F N -0.017 119.928 119.950 -0.009 0.000 2.740 411 F HA 0.730 5.257 4.527 0.000 0.000 0.357 411 F C 1.167 176.971 175.800 0.006 0.000 1.141 411 F CA -0.825 57.165 58.000 -0.016 0.000 1.044 411 F CB 1.946 40.921 39.000 -0.041 0.000 1.430 411 F HN 0.370 nan 8.300 nan 0.000 0.518 412 T N -2.791 111.922 114.554 0.264 0.000 2.923 412 T HA 0.256 4.606 4.350 0.000 0.000 0.281 412 T C 0.677 175.452 174.700 0.126 0.000 0.995 412 T CA -0.568 61.643 62.100 0.185 0.000 0.985 412 T CB 1.676 70.718 68.868 0.290 0.000 1.114 412 T HN 0.544 nan 8.240 nan 0.000 0.548 413 E N 0.753 121.010 120.200 0.096 0.000 2.017 413 E HA -0.166 4.184 4.350 0.000 0.000 0.193 413 E C 2.144 178.768 176.600 0.041 0.000 0.997 413 E CA 1.664 58.099 56.400 0.059 0.000 0.804 413 E CB -0.229 29.498 29.700 0.046 0.000 0.757 413 E HN 0.861 nan 8.360 nan 0.000 0.448 414 E N 0.485 120.720 120.200 0.058 0.000 2.204 414 E HA -0.232 4.118 4.350 0.000 0.000 0.195 414 E C 2.005 178.598 176.600 -0.012 0.000 0.990 414 E CA 0.993 57.417 56.400 0.041 0.000 0.821 414 E CB -0.419 29.330 29.700 0.082 0.000 0.750 414 E HN 0.342 nan 8.360 nan 0.000 0.477 415 Q N 0.434 120.203 119.800 -0.051 0.000 2.096 415 Q HA 0.074 4.414 4.340 0.000 0.000 0.197 415 Q C 2.120 177.993 176.000 -0.212 0.000 0.964 415 Q CA 1.154 56.831 55.803 -0.210 0.000 0.838 415 Q CB -0.013 28.527 28.738 -0.330 0.000 0.906 415 Q HN 0.363 nan 8.270 nan 0.000 0.444 416 A N 0.161 122.915 122.820 -0.111 0.000 2.066 416 A HA -0.146 4.174 4.320 0.000 0.000 0.218 416 A C 1.731 179.273 177.584 -0.069 0.000 1.157 416 A CA 1.376 53.360 52.037 -0.089 0.000 0.670 416 A CB -0.299 18.719 19.000 0.030 0.000 0.804 416 A HN 0.377 nan 8.150 nan 0.000 0.453 417 E N 0.656 120.825 120.200 -0.053 0.000 2.047 417 E HA -0.020 4.330 4.350 0.000 0.000 0.191 417 E C 1.968 178.534 176.600 -0.056 0.000 0.987 417 E CA 1.561 57.938 56.400 -0.038 0.000 0.799 417 E CB -0.483 29.204 29.700 -0.022 0.000 0.752 417 E HN 0.412 nan 8.360 nan 0.000 0.449 418 A N 0.351 123.123 122.820 -0.079 0.000 2.070 418 A HA -0.081 4.239 4.320 0.000 0.000 0.220 418 A C 2.242 179.763 177.584 -0.104 0.000 1.159 418 A CA 1.245 53.230 52.037 -0.086 0.000 0.656 418 A CB -0.656 18.284 19.000 -0.100 0.000 0.800 418 A HN 0.373 nan 8.150 nan 0.000 0.453 419 I N 0.006 120.496 120.570 -0.134 0.000 2.286 419 I HA -0.165 4.005 4.170 0.000 0.000 0.245 419 I C 2.362 178.428 176.117 -0.085 0.000 1.104 419 I CA 1.429 62.644 61.300 -0.140 0.000 1.397 419 I CB -0.222 37.659 38.000 -0.199 0.000 1.072 419 I HN 0.307 nan 8.210 nan 0.000 0.417 420 V N -1.947 117.930 119.914 -0.061 0.000 2.951 420 V HA -0.048 4.072 4.120 0.000 0.000 0.255 420 V C 2.026 178.104 176.094 -0.027 0.000 1.088 420 V CA 1.544 63.823 62.300 -0.035 0.000 1.109 420 V CB -1.250 30.560 31.823 -0.021 0.000 0.724 420 V HN 0.525 nan 8.190 nan 0.000 0.471 421 T N -1.903 112.632 114.554 -0.031 0.000 3.122 421 T HA 0.349 4.699 4.350 0.000 0.000 0.250 421 T C 0.367 175.057 174.700 -0.016 0.000 1.067 421 T CA -0.227 61.863 62.100 -0.018 0.000 0.966 421 T CB -0.158 68.701 68.868 -0.015 0.000 1.002 421 T HN 0.297 nan 8.240 nan 0.000 0.542 422 L N 2.233 123.436 121.223 -0.033 0.000 2.426 422 L HA 0.364 4.704 4.340 0.000 0.000 0.271 422 L C 0.106 176.967 176.870 -0.015 0.000 1.169 422 L CA 0.173 54.988 54.840 -0.042 0.000 0.836 422 L CB 0.785 42.799 42.059 -0.076 0.000 1.112 422 L HN 0.272 nan 8.230 nan 0.000 0.465 423 Q N 2.910 122.713 119.800 0.005 0.000 2.214 423 Q HA 0.236 4.576 4.340 0.000 0.000 0.251 423 Q C 0.643 176.660 176.000 0.029 0.000 0.936 423 Q CA -0.915 54.932 55.803 0.074 0.000 0.894 423 Q CB 1.420 30.299 28.738 0.235 0.000 1.252 423 Q HN 0.522 nan 8.270 nan 0.000 0.448 424 L N 1.495 122.758 121.223 0.066 0.000 2.261 424 L HA -0.204 4.136 4.340 0.000 0.000 0.216 424 L C 2.057 178.952 176.870 0.042 0.000 1.114 424 L CA 1.782 56.644 54.840 0.037 0.000 0.777 424 L CB -1.310 40.776 42.059 0.045 0.000 0.910 424 L HN 0.809 nan 8.230 nan 0.000 0.440 425 Y N -0.725 119.567 120.300 -0.013 0.000 2.373 425 Y HA -0.136 4.414 4.550 0.000 0.000 0.293 425 Y C 2.499 178.391 175.900 -0.014 0.000 1.129 425 Y CA 0.565 58.658 58.100 -0.012 0.000 1.226 425 Y CB -0.918 37.536 38.460 -0.011 0.000 1.000 425 Y HN -0.159 nan 8.280 nan 0.000 0.549 426 R N 0.215 120.259 120.500 -0.760 0.000 2.328 426 R HA 0.048 4.388 4.340 0.000 0.000 0.207 426 R C 1.849 177.972 176.300 -0.294 0.000 1.056 426 R CA 0.936 56.644 56.100 -0.653 0.000 1.016 426 R CB -1.187 28.784 30.300 -0.549 0.000 0.872 426 R HN 0.478 nan 8.270 nan 0.000 0.471 427 L N 0.227 121.337 121.223 -0.187 0.000 2.567 427 L HA 0.193 4.533 4.340 0.000 0.000 0.225 427 L C 1.400 178.227 176.870 -0.071 0.000 1.119 427 L CA 0.919 55.696 54.840 -0.105 0.000 0.871 427 L CB -0.765 41.253 42.059 -0.068 0.000 1.036 427 L HN 0.634 nan 8.230 nan 0.000 0.459 428 T N -3.336 111.177 114.554 -0.067 0.000 2.860 428 T HA 0.088 4.438 4.350 0.000 0.000 0.299 428 T C 1.188 175.868 174.700 -0.032 0.000 1.045 428 T CA 0.265 62.349 62.100 -0.028 0.000 1.071 428 T CB 0.704 69.575 68.868 0.006 0.000 0.985 428 T HN 0.183 nan 8.240 nan 0.000 0.537 429 N N 1.510 120.201 118.700 -0.015 0.000 2.023 429 N HA -0.197 4.543 4.740 0.000 0.000 0.200 429 N C 1.846 177.347 175.510 -0.015 0.000 1.048 429 N CA 2.762 55.804 53.050 -0.014 0.000 0.872 429 N CB -1.132 37.352 38.487 -0.005 0.000 1.070 429 N HN 0.790 nan 8.380 nan 0.000 0.441 430 T N -0.766 113.785 114.554 -0.004 0.000 2.833 430 T HA -0.094 4.256 4.350 0.000 0.000 0.269 430 T C 1.115 175.809 174.700 -0.010 0.000 1.054 430 T CA 1.709 63.809 62.100 -0.001 0.000 1.135 430 T CB -0.521 68.355 68.868 0.013 0.000 0.869 430 T HN 0.370 nan 8.240 nan 0.000 0.466 431 D N 0.219 120.605 120.400 -0.024 0.000 2.269 431 D HA 0.022 4.662 4.640 0.000 0.000 0.208 431 D C 1.950 178.200 176.300 -0.084 0.000 0.963 431 D CA 0.262 54.224 54.000 -0.063 0.000 0.864 431 D CB 0.026 40.745 40.800 -0.134 0.000 0.936 431 D HN 0.184 nan 8.370 nan 0.000 0.505 432 V N -0.208 119.665 119.914 -0.067 0.000 2.599 432 V HA -0.089 4.031 4.120 0.000 0.000 0.245 432 V C 2.147 178.215 176.094 -0.043 0.000 1.046 432 V CA 0.713 62.975 62.300 -0.063 0.000 1.065 432 V CB 0.245 32.035 31.823 -0.055 0.000 0.703 432 V HN 0.101 nan 8.190 nan 0.000 0.464 433 V N -0.747 119.149 119.914 -0.030 0.000 2.453 433 V HA -0.124 3.996 4.120 0.000 0.000 0.247 433 V C 2.360 178.443 176.094 -0.018 0.000 1.048 433 V CA 1.592 63.880 62.300 -0.020 0.000 1.049 433 V CB 0.077 31.892 31.823 -0.012 0.000 0.672 433 V HN 0.410 nan 8.190 nan 0.000 0.457 434 V N -0.249 119.654 119.914 -0.019 0.000 2.970 434 V HA -0.108 4.012 4.120 0.000 0.000 0.260 434 V C 2.117 178.199 176.094 -0.020 0.000 1.100 434 V CA 1.612 63.904 62.300 -0.013 0.000 1.122 434 V CB 0.347 32.168 31.823 -0.005 0.000 0.721 434 V HN 0.528 nan 8.190 nan 0.000 0.483 435 L N -0.281 120.922 121.223 -0.033 0.000 2.162 435 L HA -0.050 4.290 4.340 0.000 0.000 0.205 435 L C 2.303 179.153 176.870 -0.032 0.000 1.086 435 L CA 1.781 56.596 54.840 -0.041 0.000 0.778 435 L CB -0.526 41.497 42.059 -0.061 0.000 0.928 435 L HN 0.321 nan 8.230 nan 0.000 0.446 436 Q N -0.617 119.167 119.800 -0.028 0.000 2.230 436 Q HA -0.160 4.180 4.340 0.000 0.000 0.202 436 Q C 1.834 177.825 176.000 -0.014 0.000 0.963 436 Q CA 1.472 57.263 55.803 -0.020 0.000 0.866 436 Q CB 0.023 28.750 28.738 -0.018 0.000 0.931 436 Q HN 0.633 nan 8.270 nan 0.000 0.452 437 E N 0.605 120.797 120.200 -0.012 0.000 2.230 437 E HA -0.127 4.223 4.350 0.000 0.000 0.192 437 E C 1.622 178.218 176.600 -0.006 0.000 0.987 437 E CA 0.264 56.659 56.400 -0.007 0.000 0.841 437 E CB 0.185 29.882 29.700 -0.005 0.000 0.783 437 E HN 0.305 nan 8.360 nan 0.000 0.481 438 E N 1.360 121.555 120.200 -0.010 0.000 2.150 438 E HA -0.229 4.121 4.350 0.000 0.000 0.193 438 E C 1.920 178.516 176.600 -0.007 0.000 0.985 438 E CA 0.700 57.095 56.400 -0.008 0.000 0.814 438 E CB 0.150 29.842 29.700 -0.013 0.000 0.752 438 E HN 0.202 nan 8.360 nan 0.000 0.466 439 E N -0.162 120.033 120.200 -0.009 0.000 2.085 439 E HA -0.231 4.119 4.350 0.000 0.000 0.194 439 E C 1.865 178.464 176.600 -0.002 0.000 0.994 439 E CA 1.072 57.468 56.400 -0.006 0.000 0.801 439 E CB -0.073 29.623 29.700 -0.007 0.000 0.743 439 E HN 0.331 nan 8.360 nan 0.000 0.453 440 A N 0.862 123.681 122.820 -0.002 0.000 1.872 440 A HA -0.143 4.177 4.320 0.000 0.000 0.214 440 A C 2.124 179.709 177.584 0.001 0.000 1.187 440 A CA 1.453 53.490 52.037 -0.000 0.000 0.614 440 A CB -0.537 18.463 19.000 -0.000 0.000 0.826 440 A HN 0.205 nan 8.150 nan 0.000 0.442 441 E N -0.690 119.511 120.200 0.001 0.000 2.160 441 E HA -0.146 4.204 4.350 0.000 0.000 0.195 441 E C 1.903 178.505 176.600 0.003 0.000 0.991 441 E CA 1.262 57.664 56.400 0.003 0.000 0.810 441 E CB -0.459 29.243 29.700 0.004 0.000 0.742 441 E HN 0.509 nan 8.360 nan 0.000 0.466 442 L N -0.186 121.038 121.223 0.002 0.000 2.209 442 L HA 0.179 4.519 4.340 0.000 0.000 0.207 442 L C 2.374 179.245 176.870 0.001 0.000 1.094 442 L CA 1.434 56.275 54.840 0.001 0.000 0.790 442 L CB -0.468 41.591 42.059 0.000 0.000 0.932 442 L HN 0.053 nan 8.230 nan 0.000 0.447 443 R N -0.039 120.462 120.500 0.001 0.000 2.093 443 R HA -0.158 4.182 4.340 0.000 0.000 0.224 443 R C 2.158 178.459 176.300 0.000 0.000 1.101 443 R CA 1.329 57.430 56.100 0.001 0.000 0.979 443 R CB 0.093 30.394 30.300 0.002 0.000 0.877 443 R HN 0.581 nan 8.270 nan 0.000 0.441 444 E N -0.272 119.929 120.200 0.001 0.000 2.150 444 E HA -0.158 4.192 4.350 0.000 0.000 0.193 444 E C 1.895 178.497 176.600 0.002 0.000 0.985 444 E CA 1.023 57.424 56.400 0.002 0.000 0.814 444 E CB 0.016 29.718 29.700 0.003 0.000 0.752 444 E HN -0.076 nan 8.360 nan 0.000 0.466 445 K N 0.733 121.135 120.400 0.003 0.000 2.001 445 K HA 0.003 4.323 4.320 0.000 0.000 0.208 445 K C 2.050 178.651 176.600 0.001 0.000 1.048 445 K CA 1.353 57.643 56.287 0.004 0.000 0.932 445 K CB -0.661 31.843 32.500 0.006 0.000 0.715 445 K HN 0.388 nan 8.250 nan 0.000 0.437 446 I N 0.517 121.086 120.570 -0.002 0.000 2.286 446 I HA -0.177 3.993 4.170 0.000 0.000 0.248 446 I C 2.590 178.703 176.117 -0.007 0.000 1.115 446 I CA 1.420 62.717 61.300 -0.006 0.000 1.392 446 I CB -0.389 37.606 38.000 -0.008 0.000 1.065 446 I HN 0.315 nan 8.210 nan 0.000 0.418 447 A N 0.537 123.354 122.820 -0.005 0.000 1.968 447 A HA -0.180 4.140 4.320 0.000 0.000 0.217 447 A C 2.397 179.977 177.584 -0.006 0.000 1.169 447 A CA 1.318 53.351 52.037 -0.006 0.000 0.638 447 A CB -0.473 18.525 19.000 -0.004 0.000 0.812 447 A HN 0.449 nan 8.150 nan 0.000 0.446 448 M N -0.342 119.255 119.600 -0.004 0.000 2.098 448 M HA -0.057 4.423 4.480 0.000 0.000 0.262 448 M C 1.857 178.153 176.300 -0.007 0.000 1.072 448 M CA 1.749 57.046 55.300 -0.004 0.000 1.133 448 M CB -0.347 32.253 32.600 0.001 0.000 1.344 448 M HN 0.358 nan 8.290 nan 0.000 0.414 449 L N 0.639 121.858 121.223 -0.006 0.000 2.131 449 L HA -0.138 4.202 4.340 0.000 0.000 0.210 449 L C 2.765 179.625 176.870 -0.016 0.000 1.092 449 L CA 1.101 55.936 54.840 -0.008 0.000 0.759 449 L CB -0.992 41.066 42.059 -0.002 0.000 0.903 449 L HN 0.443 nan 8.230 nan 0.000 0.435 450 A N -0.128 122.683 122.820 -0.016 0.000 2.014 450 A HA -0.011 4.309 4.320 0.000 0.000 0.218 450 A C 2.534 180.104 177.584 -0.023 0.000 1.163 450 A CA 1.320 53.345 52.037 -0.020 0.000 0.652 450 A CB -0.463 18.527 19.000 -0.017 0.000 0.808 450 A HN 0.368 nan 8.150 nan 0.000 0.449 451 A N 0.107 122.915 122.820 -0.020 0.000 1.898 451 A HA -0.030 4.290 4.320 0.000 0.000 0.216 451 A C 2.075 179.641 177.584 -0.031 0.000 1.181 451 A CA 1.419 53.443 52.037 -0.021 0.000 0.620 451 A CB -0.519 18.472 19.000 -0.015 0.000 0.819 451 A HN 0.472 nan 8.150 nan 0.000 0.442 452 I N -0.177 120.373 120.570 -0.034 0.000 2.163 452 I HA -0.236 3.934 4.170 0.000 0.000 0.240 452 I C 2.095 178.173 176.117 -0.065 0.000 1.081 452 I CA 1.406 62.676 61.300 -0.050 0.000 1.353 452 I CB -0.290 37.684 38.000 -0.044 0.000 1.054 452 I HN 0.272 nan 8.210 nan 0.000 0.407 453 I N 0.459 120.998 120.570 -0.052 0.000 2.614 453 I HA -0.123 4.047 4.170 0.000 0.000 0.258 453 I C 2.430 178.515 176.117 -0.053 0.000 1.189 453 I CA 0.984 62.251 61.300 -0.055 0.000 1.462 453 I CB -0.865 37.111 38.000 -0.041 0.000 1.092 453 I HN 0.244 nan 8.210 nan 0.000 0.442 454 G N 0.492 109.265 108.800 -0.045 0.000 2.547 454 G HA2 -0.165 3.795 3.960 0.000 0.000 0.214 454 G HA3 -0.165 3.795 3.960 0.000 0.000 0.214 454 G C 0.236 175.110 174.900 -0.044 0.000 1.254 454 G CA 0.377 45.454 45.100 -0.039 0.000 0.817 454 G HN 0.316 nan 8.290 nan 0.000 0.551 455 D N 0.267 120.641 120.400 -0.044 0.000 2.168 455 D HA 0.267 4.907 4.640 0.000 0.000 0.246 455 D C 0.175 176.434 176.300 -0.068 0.000 1.050 455 D CA -0.696 53.278 54.000 -0.044 0.000 0.857 455 D CB 1.179 41.962 40.800 -0.027 0.000 1.169 455 D HN 0.493 nan 8.370 nan 0.000 0.453 456 E N 2.990 123.140 120.200 -0.082 0.000 2.462 456 E HA 0.235 4.585 4.350 0.000 0.000 0.255 456 E C 0.576 177.130 176.600 -0.076 0.000 1.311 456 E CA -0.357 55.947 56.400 -0.160 0.000 1.629 456 E CB 0.677 30.226 29.700 -0.251 0.000 1.510 456 E HN 0.306 nan 8.360 nan 0.000 0.438 457 R N 0.041 120.539 120.500 -0.004 0.000 2.561 457 R HA -0.006 4.334 4.340 0.000 0.000 0.213 457 R C 1.963 178.298 176.300 0.058 0.000 0.885 457 R CA 1.095 57.247 56.100 0.086 0.000 1.002 457 R CB 0.385 30.712 30.300 0.046 0.000 1.432 457 R HN 0.325 nan 8.270 nan 0.000 0.651 458 T N -0.697 113.861 114.554 0.007 0.000 3.043 458 T HA -0.034 4.316 4.350 0.000 0.000 0.263 458 T C 1.763 176.456 174.700 -0.011 0.000 1.094 458 T CA 0.427 62.527 62.100 0.001 0.000 1.127 458 T CB 0.126 68.988 68.868 -0.011 0.000 0.905 458 T HN 0.014 nan 8.240 nan 0.000 0.490 459 M N -0.046 119.520 119.600 -0.057 0.000 2.123 459 M HA 0.046 4.526 4.480 0.000 0.000 0.263 459 M C 1.815 178.079 176.300 -0.060 0.000 1.069 459 M CA 1.522 56.755 55.300 -0.111 0.000 1.133 459 M CB -0.838 31.621 32.600 -0.235 0.000 1.356 459 M HN 0.436 nan 8.290 nan 0.000 0.415 460 Y N 0.732 121.007 120.300 -0.043 0.000 2.274 460 Y HA -0.251 4.299 4.550 0.000 0.000 0.290 460 Y C 2.045 177.922 175.900 -0.038 0.000 1.145 460 Y CA 1.329 59.401 58.100 -0.047 0.000 1.203 460 Y CB -0.322 38.103 38.460 -0.058 0.000 0.984 460 Y HN 0.417 nan 8.280 nan 0.000 0.533 461 N N -0.139 118.635 118.700 0.124 0.000 2.244 461 N HA -0.167 4.573 4.740 0.000 0.000 0.183 461 N C 1.752 177.290 175.510 0.047 0.000 1.016 461 N CA 0.573 53.659 53.050 0.061 0.000 0.866 461 N CB -0.182 38.327 38.487 0.036 0.000 0.980 461 N HN 0.221 nan 8.380 nan 0.000 0.430 462 L N 0.330 121.577 121.223 0.040 0.000 2.072 462 L HA -0.000 4.340 4.340 0.000 0.000 0.205 462 L C 1.856 178.752 176.870 0.044 0.000 1.079 462 L CA 1.393 56.250 54.840 0.029 0.000 0.752 462 L CB -0.677 41.387 42.059 0.008 0.000 0.906 462 L HN 0.346 nan 8.230 nan 0.000 0.436 463 M N 0.007 119.642 119.600 0.058 0.000 2.108 463 M HA -0.285 4.195 4.480 0.000 0.000 0.261 463 M C 2.094 178.443 176.300 0.081 0.000 1.066 463 M CA 1.827 57.171 55.300 0.073 0.000 1.107 463 M CB -0.103 32.565 32.600 0.114 0.000 1.356 463 M HN 0.228 nan 8.290 nan 0.000 0.406 464 K N -0.178 120.264 120.400 0.070 0.000 2.097 464 K HA -0.186 4.134 4.320 0.000 0.000 0.205 464 K C 2.085 178.713 176.600 0.046 0.000 1.050 464 K CA 1.279 57.596 56.287 0.049 0.000 0.938 464 K CB -0.246 32.270 32.500 0.025 0.000 0.718 464 K HN 0.394 nan 8.250 nan 0.000 0.442 465 K N 1.676 122.103 120.400 0.045 0.000 2.062 465 K HA -0.141 4.179 4.320 0.000 0.000 0.205 465 K C 1.743 178.376 176.600 0.055 0.000 1.051 465 K CA 1.272 57.583 56.287 0.041 0.000 0.941 465 K CB 0.173 32.694 32.500 0.035 0.000 0.719 465 K HN 0.135 nan 8.250 nan 0.000 0.440 466 E N 0.581 120.824 120.200 0.071 0.000 2.106 466 E HA -0.163 4.187 4.350 0.000 0.000 0.192 466 E C 2.090 178.762 176.600 0.121 0.000 0.984 466 E CA 0.941 57.401 56.400 0.101 0.000 0.806 466 E CB 0.005 29.769 29.700 0.106 0.000 0.750 466 E HN 0.316 nan 8.360 nan 0.000 0.458 467 L N 0.279 121.570 121.223 0.114 0.000 2.156 467 L HA -0.085 4.255 4.340 0.000 0.000 0.208 467 L C 2.583 179.495 176.870 0.069 0.000 1.095 467 L CA 0.729 55.642 54.840 0.121 0.000 0.770 467 L CB -0.167 41.974 42.059 0.136 0.000 0.914 467 L HN -0.000 nan 8.230 nan 0.000 0.439 468 R N -0.053 120.475 120.500 0.048 0.000 2.115 468 R HA -0.130 4.210 4.340 0.000 0.000 0.226 468 R C 2.073 178.378 176.300 0.009 0.000 1.100 468 R CA 1.044 57.157 56.100 0.021 0.000 0.980 468 R CB -0.033 30.278 30.300 0.017 0.000 0.875 468 R HN 0.418 nan 8.270 nan 0.000 0.445 469 E N -0.215 119.999 120.200 0.024 0.000 2.150 469 E HA -0.129 4.221 4.350 0.000 0.000 0.193 469 E C 1.809 178.389 176.600 -0.034 0.000 0.985 469 E CA 1.052 57.457 56.400 0.008 0.000 0.814 469 E CB 0.246 29.977 29.700 0.051 0.000 0.752 469 E HN 0.111 nan 8.360 nan 0.000 0.466 470 V N 1.341 121.251 119.914 -0.006 0.000 2.649 470 V HA -0.178 3.942 4.120 0.000 0.000 0.248 470 V C 2.280 178.340 176.094 -0.056 0.000 1.054 470 V CA 1.343 63.610 62.300 -0.055 0.000 1.073 470 V CB -0.300 31.532 31.823 0.016 0.000 0.699 470 V HN 0.181 nan 8.190 nan 0.000 0.463 471 K N 0.967 121.348 120.400 -0.032 0.000 1.985 471 K HA -0.260 4.060 4.320 0.000 0.000 0.210 471 K C 2.313 178.872 176.600 -0.068 0.000 1.047 471 K CA 2.011 58.277 56.287 -0.035 0.000 0.932 471 K CB -0.245 32.245 32.500 -0.016 0.000 0.716 471 K HN 0.299 nan 8.250 nan 0.000 0.439 472 K N 0.886 121.238 120.400 -0.080 0.000 2.103 472 K HA -0.210 4.110 4.320 0.000 0.000 0.207 472 K C 2.208 178.700 176.600 -0.180 0.000 1.048 472 K CA 1.718 57.945 56.287 -0.101 0.000 0.930 472 K CB -0.025 32.427 32.500 -0.081 0.000 0.716 472 K HN 0.114 nan 8.250 nan 0.000 0.444 473 K N -0.740 119.482 120.400 -0.295 0.000 2.062 473 K HA -0.077 4.243 4.320 0.000 0.000 0.205 473 K C 0.792 176.942 176.600 -0.749 0.000 1.051 473 K CA 1.161 57.095 56.287 -0.588 0.000 0.941 473 K CB 0.149 32.127 32.500 -0.869 0.000 0.719 473 K HN 0.063 nan 8.250 nan 0.000 0.440 474 F N 0.205 120.019 119.950 -0.227 0.000 2.698 474 F HA 0.371 4.899 4.527 0.000 0.000 0.304 474 F C 0.060 175.748 175.800 -0.186 0.000 1.108 474 F CA -0.786 57.069 58.000 -0.240 0.000 1.263 474 F CB 0.503 39.281 39.000 -0.370 0.000 1.013 474 F HN -0.133 nan 8.300 nan 0.000 0.532 475 A N 1.549 124.357 122.820 -0.020 0.000 2.476 475 A HA 0.419 4.739 4.320 0.000 0.000 0.275 475 A C 0.589 178.162 177.584 -0.019 0.000 1.133 475 A CA 0.106 52.128 52.037 -0.025 0.000 0.797 475 A CB -0.807 18.172 19.000 -0.034 0.000 1.081 475 A HN 0.276 nan 8.150 nan 0.000 0.510 476 T N 2.265 116.810 114.554 -0.015 0.000 2.824 476 T HA 0.686 5.036 4.350 0.000 0.000 0.280 476 T C -2.492 172.201 174.700 -0.012 0.000 0.995 476 T CA -1.891 60.203 62.100 -0.010 0.000 1.009 476 T CB 1.451 70.313 68.868 -0.009 0.000 0.955 476 T HN 0.499 nan 8.240 nan 0.000 0.452 477 P HA 0.173 nan 4.420 nan 0.000 0.269 477 P C -0.139 177.156 177.300 -0.008 0.000 1.209 477 P CA -0.563 62.533 63.100 -0.006 0.000 0.776 477 P CB 0.637 32.335 31.700 -0.002 0.000 0.876 478 R N 2.076 122.569 120.500 -0.012 0.000 2.537 478 R HA 0.206 4.546 4.340 0.000 0.000 0.280 478 R C 0.480 176.773 176.300 -0.011 0.000 1.058 478 R CA -0.092 55.997 56.100 -0.019 0.000 1.057 478 R CB -0.016 30.268 30.300 -0.027 0.000 0.973 478 R HN 0.376 nan 8.270 nan 0.000 0.438 479 L N 1.097 122.313 121.223 -0.011 0.000 2.362 479 L HA 0.171 4.511 4.340 0.000 0.000 0.204 479 L C 0.364 177.242 176.870 0.013 0.000 1.060 479 L CA -0.064 54.781 54.840 0.009 0.000 0.827 479 L CB -0.015 42.060 42.059 0.027 0.000 1.027 479 L HN 0.600 nan 8.230 nan 0.000 0.474 480 S N 0.452 116.150 115.700 -0.002 0.000 2.565 480 S HA 0.185 4.655 4.470 0.000 0.000 0.276 480 S C 0.147 174.744 174.600 -0.006 0.000 1.326 480 S CA -0.200 58.007 58.200 0.011 0.000 1.045 480 S CB 1.409 64.603 63.200 -0.009 0.000 0.918 480 S HN 0.193 nan 8.310 nan 0.000 0.505 481 S N 2.486 118.190 115.700 0.007 0.000 2.554 481 S HA 0.713 5.183 4.470 0.000 0.000 0.278 481 S C -0.501 174.094 174.600 -0.009 0.000 1.242 481 S CA -0.701 57.498 58.200 -0.002 0.000 1.051 481 S CB 0.064 63.266 63.200 0.004 0.000 0.986 481 S HN 0.563 nan 8.310 nan 0.000 0.502 482 L N 0.000 121.214 121.223 -0.015 0.000 2.949 482 L HA 0.000 4.340 4.340 0.000 0.000 0.249 482 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 482 L CB 0.000 42.043 42.059 -0.026 0.000 0.961 482 L HN 0.000 nan 8.230 nan 0.000 0.502