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 2eg8_1_A DATA FIRST_RESID 4 DATA SEQUENCE SQVLKIRRPD DWHLHLRDGD MLKTVVPYTS EIYGRAIVMP NLAPPVTTVE DATA SEQUENCE AAVAYRQRIL DAVPAGHDFT PLMTCYLTDS LDPNELERGF NEGVFTAAXL DATA SEQUENCE YPANATTNSS HGVTSVDAIM PVLERMEKIG MPLLVHGEVT HADIDIFDRE DATA SEQUENCE ARFIESVMEP LRQRLTALKV VFEHITTKDA ADYVRDGNER LAATITPQHL DATA SEQUENCE MFNRNHMLVG GVRPHLYCLP ILKRNIHQQA LRELVASGFN RVFLGTDSAP DATA SEQUENCE HARHRKESSC GCAGCFNAPT ALGSYATVFE EMNALQHFEA FCSVNGPQFY DATA SEQUENCE GLPVNDTFIE LVREEQQVAE SIALTDDTLV PFLAGETVRW SVK 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.568 174.600 -0.053 0.000 1.055 4 S CA 0.000 58.161 58.200 -0.064 0.000 1.107 4 S CB 0.000 63.161 63.200 -0.064 0.000 0.593 5 Q N 2.895 122.647 119.800 -0.080 0.000 2.361 5 Q HA 0.472 4.811 4.340 -0.000 0.000 0.276 5 Q C -0.944 175.104 176.000 0.080 0.000 1.022 5 Q CA 0.217 56.017 55.803 -0.005 0.000 0.898 5 Q CB 0.619 29.356 28.738 -0.001 0.000 1.246 5 Q HN 0.526 nan 8.270 nan 0.000 0.410 6 V N 5.187 125.208 119.914 0.179 0.000 2.709 6 V HA 0.433 4.553 4.120 -0.000 0.000 0.308 6 V C -0.586 175.655 176.094 0.245 0.000 1.062 6 V CA -0.777 61.662 62.300 0.232 0.000 0.901 6 V CB 1.947 33.843 31.823 0.121 0.000 1.003 6 V HN 0.723 nan 8.190 nan 0.000 0.425 7 L N 4.176 125.551 121.223 0.254 0.000 2.342 7 L HA 0.552 4.892 4.340 -0.000 0.000 0.276 7 L C -0.251 176.693 176.870 0.124 0.000 0.997 7 L CA -0.406 54.500 54.840 0.110 0.000 0.838 7 L CB 1.625 43.622 42.059 -0.103 0.000 1.224 7 L HN 0.594 nan 8.230 nan 0.000 0.416 8 K N 5.780 126.244 120.400 0.108 0.000 2.240 8 K HA 0.639 4.959 4.320 -0.000 0.000 0.271 8 K C -0.856 175.847 176.600 0.171 0.000 1.018 8 K CA -0.474 55.887 56.287 0.123 0.000 0.874 8 K CB 1.031 33.563 32.500 0.053 0.000 1.098 8 K HN 0.584 nan 8.250 nan 0.000 0.458 9 I N -0.120 120.567 120.570 0.196 0.000 2.892 9 I HA 0.525 4.695 4.170 -0.000 0.000 0.306 9 I C -0.470 175.732 176.117 0.141 0.000 1.078 9 I CA -1.454 59.934 61.300 0.147 0.000 1.032 9 I CB 1.840 39.842 38.000 0.003 0.000 1.229 9 I HN 0.407 nan 8.210 nan 0.000 0.435 10 R N 2.175 122.656 120.500 -0.032 0.000 2.640 10 R HA 0.146 4.486 4.340 -0.000 0.000 0.270 10 R C 0.173 176.335 176.300 -0.231 0.000 1.024 10 R CA -0.331 55.544 56.100 -0.374 0.000 1.085 10 R CB 0.335 30.409 30.300 -0.377 0.000 0.963 10 R HN 0.585 nan 8.270 nan 0.000 0.426 11 R N 3.949 124.298 120.500 -0.251 0.000 2.537 11 R HA -0.023 4.317 4.340 -0.000 0.000 0.281 11 R C -2.008 174.203 176.300 -0.150 0.000 0.988 11 R CA -0.778 55.219 56.100 -0.171 0.000 1.077 11 R CB 0.319 30.529 30.300 -0.150 0.000 0.932 11 R HN 0.363 nan 8.270 nan 0.000 0.409 12 P HA 0.163 nan 4.420 nan 0.000 0.276 12 P C -1.236 176.097 177.300 0.055 0.000 1.261 12 P CA -0.182 62.877 63.100 -0.069 0.000 0.800 12 P CB 0.879 32.515 31.700 -0.107 0.000 1.066 13 D N -0.412 120.032 120.400 0.073 0.000 2.527 13 D HA 0.229 4.869 4.640 -0.000 0.000 0.233 13 D C -1.063 175.014 176.300 -0.373 0.000 1.063 13 D CA 0.014 53.893 54.000 -0.202 0.000 0.880 13 D CB 1.875 42.282 40.800 -0.655 0.000 1.457 13 D HN 0.298 nan 8.370 nan 0.000 0.475 14 D N 0.779 120.799 120.400 -0.635 0.000 2.427 14 D HA 0.170 4.810 4.640 -0.000 0.000 0.226 14 D C -0.219 175.745 176.300 -0.560 0.000 1.076 14 D CA -0.553 53.082 54.000 -0.607 0.000 0.849 14 D CB 0.428 40.781 40.800 -0.745 0.000 1.052 14 D HN 0.360 nan 8.370 nan 0.000 0.515 15 W N 2.104 123.392 121.300 -0.020 0.000 3.405 15 W HA 0.154 4.814 4.660 -0.000 0.000 0.300 15 W C 0.569 177.172 176.519 0.140 0.000 1.286 15 W CA -0.362 57.012 57.345 0.048 0.000 1.762 15 W CB -0.051 29.541 29.460 0.220 0.000 1.087 15 W HN 0.499 nan 8.180 nan 0.000 0.703 16 H N 0.128 119.242 119.070 0.074 0.000 3.287 16 H HA 0.381 4.936 4.556 -0.000 0.000 0.329 16 H C -1.769 173.533 175.328 -0.044 0.000 1.130 16 H CA -0.893 55.177 56.048 0.036 0.000 1.593 16 H CB 0.561 30.377 29.762 0.089 0.000 1.916 16 H HN -0.122 nan 8.280 nan 0.000 0.503 17 L N 4.902 126.148 121.223 0.040 0.000 2.455 17 L HA 0.414 4.754 4.340 -0.000 0.000 0.264 17 L C -1.589 175.191 176.870 -0.149 0.000 0.968 17 L CA -0.467 54.375 54.840 0.003 0.000 0.827 17 L CB 1.695 43.742 42.059 -0.019 0.000 1.317 17 L HN 0.693 nan 8.230 nan 0.000 0.407 18 H N 6.777 125.977 119.070 0.217 0.000 2.541 18 H HA 0.400 4.956 4.556 -0.000 0.000 0.316 18 H C 0.227 175.660 175.328 0.174 0.000 1.043 18 H CA -0.301 55.868 56.048 0.202 0.000 1.232 18 H CB 2.045 31.918 29.762 0.186 0.000 1.406 18 H HN 0.659 nan 8.280 nan 0.000 0.469 19 L N 2.227 123.617 121.223 0.279 0.000 2.590 19 L HA 0.050 4.390 4.340 -0.000 0.000 0.227 19 L C 0.795 177.807 176.870 0.237 0.000 1.099 19 L CA -0.007 54.971 54.840 0.230 0.000 0.872 19 L CB 0.169 42.338 42.059 0.182 0.000 1.088 19 L HN 0.513 nan 8.230 nan 0.000 0.479 20 R N 0.490 121.147 120.500 0.262 0.000 3.878 20 R HA -0.232 4.108 4.340 -0.000 0.000 0.446 20 R C -0.263 176.165 176.300 0.214 0.000 0.241 20 R CA 1.444 57.645 56.100 0.168 0.000 1.411 20 R CB -1.377 28.959 30.300 0.060 0.000 1.019 20 R HN 0.247 nan 8.270 nan 0.000 0.555 21 D N -1.683 118.795 120.400 0.129 0.000 2.713 21 D HA 0.502 5.142 4.640 -0.000 0.000 0.306 21 D C 0.617 176.971 176.300 0.090 0.000 1.299 21 D CA 1.250 55.333 54.000 0.139 0.000 0.823 21 D CB 0.917 41.734 40.800 0.029 0.000 1.353 21 D HN 0.763 nan 8.370 nan 0.000 0.447 22 G N 0.899 109.750 108.800 0.086 0.000 2.614 22 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.303 22 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.303 22 G C 0.743 175.678 174.900 0.058 0.000 1.270 22 G CA 0.973 46.109 45.100 0.061 0.000 0.988 22 G HN 0.576 nan 8.290 nan 0.000 0.551 23 D N -0.377 120.048 120.400 0.043 0.000 2.097 23 D HA -0.038 4.601 4.640 -0.000 0.000 0.197 23 D C 2.468 178.788 176.300 0.034 0.000 0.984 23 D CA 1.809 55.831 54.000 0.037 0.000 0.826 23 D CB -0.328 40.491 40.800 0.031 0.000 0.973 23 D HN 0.369 nan 8.370 nan 0.000 0.460 24 M N 0.674 120.288 119.600 0.023 0.000 2.089 24 M HA -0.179 4.301 4.480 -0.000 0.000 0.257 24 M C 1.926 178.239 176.300 0.022 0.000 1.071 24 M CA 1.199 56.497 55.300 -0.002 0.000 1.096 24 M CB -0.539 32.048 32.600 -0.022 0.000 1.330 24 M HN 0.115 nan 8.290 nan 0.000 0.403 25 L N 0.198 121.458 121.223 0.062 0.000 2.012 25 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 25 L C 2.014 178.932 176.870 0.081 0.000 1.073 25 L CA 2.067 56.964 54.840 0.096 0.000 0.748 25 L CB -0.888 41.259 42.059 0.147 0.000 0.891 25 L HN 0.354 nan 8.230 nan 0.000 0.431 26 K N -1.077 119.363 120.400 0.067 0.000 2.152 26 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 26 K C 1.864 178.503 176.600 0.065 0.000 1.048 26 K CA 1.908 58.228 56.287 0.055 0.000 0.933 26 K CB -0.434 32.092 32.500 0.044 0.000 0.721 26 K HN 0.470 nan 8.250 nan 0.000 0.447 27 T N 0.669 115.268 114.554 0.076 0.000 2.809 27 T HA -0.079 4.270 4.350 -0.000 0.000 0.260 27 T C 2.030 176.870 174.700 0.234 0.000 1.039 27 T CA 1.476 63.649 62.100 0.122 0.000 1.141 27 T CB -0.052 68.860 68.868 0.073 0.000 0.869 27 T HN 0.210 nan 8.240 nan 0.000 0.437 28 V N -0.360 119.664 119.914 0.183 0.000 3.052 28 V HA 0.100 4.220 4.120 -0.000 0.000 0.254 28 V C 2.340 178.636 176.094 0.336 0.000 1.100 28 V CA 0.453 62.953 62.300 0.332 0.000 1.112 28 V CB -1.052 30.852 31.823 0.135 0.000 0.738 28 V HN 0.233 nan 8.190 nan 0.000 0.469 29 V N 1.332 121.341 119.914 0.158 0.000 2.282 29 V HA -0.162 3.958 4.120 -0.000 0.000 0.249 29 V C 0.499 176.587 176.094 -0.009 0.000 1.057 29 V CA 3.192 65.513 62.300 0.035 0.000 1.032 29 V CB -1.694 30.130 31.823 0.003 0.000 0.645 29 V HN 0.517 nan 8.190 nan 0.000 0.447 30 P HA -0.148 nan 4.420 nan 0.000 0.218 30 P C 1.231 178.485 177.300 -0.078 0.000 1.148 30 P CA 1.415 64.488 63.100 -0.046 0.000 0.822 30 P CB -0.140 31.470 31.700 -0.150 0.000 0.784 31 Y N -1.172 119.187 120.300 0.098 0.000 2.421 31 Y HA -0.108 4.441 4.550 -0.000 0.000 0.292 31 Y C 2.322 178.263 175.900 0.069 0.000 1.136 31 Y CA 1.351 59.507 58.100 0.093 0.000 1.255 31 Y CB -1.102 37.436 38.460 0.130 0.000 0.991 31 Y HN -0.029 nan 8.280 nan 0.000 0.552 32 T N -1.523 113.105 114.554 0.123 0.000 2.953 32 T HA -0.108 4.242 4.350 -0.000 0.000 0.247 32 T C 2.109 176.756 174.700 -0.089 0.000 1.029 32 T CA 1.265 63.392 62.100 0.045 0.000 1.144 32 T CB -0.369 68.391 68.868 -0.180 0.000 0.870 32 T HN 0.423 nan 8.240 nan 0.000 0.446 33 S N 2.355 117.865 115.700 -0.317 0.000 2.447 33 S HA -0.126 4.344 4.470 -0.000 0.000 0.233 33 S C 1.906 176.432 174.600 -0.123 0.000 1.006 33 S CA 1.210 59.243 58.200 -0.279 0.000 0.957 33 S CB -0.475 62.617 63.200 -0.181 0.000 0.773 33 S HN 0.788 nan 8.310 nan 0.000 0.507 34 E N 0.753 120.809 120.200 -0.240 0.000 2.285 34 E HA 0.038 4.388 4.350 -0.000 0.000 0.194 34 E C 1.726 178.139 176.600 -0.312 0.000 0.997 34 E CA 0.761 56.802 56.400 -0.599 0.000 0.845 34 E CB -0.290 29.176 29.700 -0.390 0.000 0.782 34 E HN 0.653 nan 8.360 nan 0.000 0.491 35 I N -0.787 119.670 120.570 -0.187 0.000 3.136 35 I HA 0.075 4.245 4.170 -0.000 0.000 0.262 35 I C 0.248 176.171 176.117 -0.323 0.000 1.132 35 I CA -0.150 60.973 61.300 -0.295 0.000 1.450 35 I CB 0.367 38.100 38.000 -0.444 0.000 1.315 35 I HN -0.049 nan 8.210 nan 0.000 0.460 36 Y N 0.448 120.726 120.300 -0.037 0.000 2.334 36 Y HA 0.413 4.962 4.550 -0.000 0.000 0.328 36 Y C 1.303 177.247 175.900 0.074 0.000 1.130 36 Y CA -0.370 57.723 58.100 -0.011 0.000 1.163 36 Y CB 1.214 39.663 38.460 -0.019 0.000 1.207 36 Y HN -0.084 nan 8.280 nan 0.000 0.471 37 G N 2.292 111.168 108.800 0.125 0.000 2.396 37 G HA2 0.031 3.990 3.960 -0.000 0.000 0.214 37 G HA3 0.031 3.990 3.960 -0.000 0.000 0.214 37 G C 0.306 175.189 174.900 -0.029 0.000 1.166 37 G CA 0.166 45.290 45.100 0.040 0.000 0.793 37 G HN 0.504 nan 8.290 nan 0.000 0.533 38 R N -1.219 119.207 120.500 -0.123 0.000 2.808 38 R HA 0.714 5.054 4.340 -0.000 0.000 0.272 38 R C -1.390 174.733 176.300 -0.294 0.000 0.995 38 R CA -0.513 55.376 56.100 -0.350 0.000 0.917 38 R CB 2.287 32.305 30.300 -0.470 0.000 1.217 38 R HN 0.220 nan 8.270 nan 0.000 0.471 39 A N 1.772 124.415 122.820 -0.294 0.000 2.520 39 A HA 0.471 4.790 4.320 -0.000 0.000 0.298 39 A C -0.935 176.491 177.584 -0.262 0.000 1.051 39 A CA -0.736 51.141 52.037 -0.268 0.000 0.690 39 A CB 1.178 20.206 19.000 0.047 0.000 1.281 39 A HN 0.520 nan 8.150 nan 0.000 0.402 40 I N 2.925 123.337 120.570 -0.263 0.000 2.494 40 I HA 0.093 4.263 4.170 -0.000 0.000 0.289 40 I C -0.124 175.957 176.117 -0.060 0.000 1.106 40 I CA 0.320 61.562 61.300 -0.096 0.000 1.369 40 I CB 0.407 38.422 38.000 0.026 0.000 1.410 40 I HN 0.284 nan 8.210 nan 0.000 0.523 41 V N 7.819 127.723 119.914 -0.017 0.000 2.348 41 V HA 0.233 4.353 4.120 -0.000 0.000 0.270 41 V C 0.779 176.914 176.094 0.069 0.000 1.037 41 V CA -0.662 61.654 62.300 0.026 0.000 0.872 41 V CB 1.136 32.970 31.823 0.017 0.000 1.002 41 V HN 0.574 nan 8.190 nan 0.000 0.464 42 M N 7.680 127.275 119.600 -0.009 0.000 2.226 42 M HA 0.282 4.762 4.480 -0.000 0.000 0.324 42 M C -1.458 174.998 176.300 0.260 0.000 1.112 42 M CA -2.166 53.148 55.300 0.024 0.000 1.176 42 M CB 0.527 33.001 32.600 -0.211 0.000 1.430 42 M HN 0.314 nan 8.290 nan 0.000 0.462 43 P HA 0.083 nan 4.420 nan 0.000 0.274 43 P C -0.234 177.314 177.300 0.414 0.000 1.352 43 P CA 0.179 63.491 63.100 0.353 0.000 0.947 43 P CB -0.224 31.675 31.700 0.332 0.000 1.437 44 N N 1.490 120.450 118.700 0.435 0.000 3.111 44 N HA 0.032 4.772 4.740 -0.000 0.000 0.302 44 N C 0.087 175.684 175.510 0.144 0.000 1.317 44 N CA 0.028 53.286 53.050 0.347 0.000 1.151 44 N CB -0.932 37.667 38.487 0.186 0.000 1.456 44 N HN 0.163 nan 8.380 nan 0.000 0.547 45 L N -0.386 120.869 121.223 0.053 0.000 2.479 45 L HA 0.494 4.834 4.340 -0.000 0.000 0.248 45 L C 0.605 177.432 176.870 -0.072 0.000 1.205 45 L CA -1.017 53.789 54.840 -0.057 0.000 0.817 45 L CB 0.356 42.300 42.059 -0.192 0.000 1.162 45 L HN 0.249 nan 8.230 nan 0.000 0.486 46 A N 1.485 124.267 122.820 -0.064 0.000 2.328 46 A HA 0.614 4.934 4.320 -0.000 0.000 0.318 46 A C -2.023 175.533 177.584 -0.046 0.000 1.347 46 A CA -1.092 50.919 52.037 -0.042 0.000 0.842 46 A CB -0.302 18.694 19.000 -0.006 0.000 1.148 46 A HN 0.552 nan 8.150 nan 0.000 0.499 47 P HA 0.461 nan 4.420 nan 0.000 0.274 47 P C -2.890 174.289 177.300 -0.201 0.000 1.237 47 P CA -1.204 61.809 63.100 -0.146 0.000 0.793 47 P CB 0.351 31.962 31.700 -0.149 0.000 0.977 48 P HA 0.032 nan 4.420 nan 0.000 0.272 48 P C -0.453 176.765 177.300 -0.137 0.000 1.240 48 P CA -0.177 62.761 63.100 -0.269 0.000 0.791 48 P CB 0.419 31.711 31.700 -0.681 0.000 0.978 49 V N 1.935 121.858 119.914 0.015 0.000 2.372 49 V HA 0.168 4.288 4.120 -0.000 0.000 0.261 49 V C 1.396 177.576 176.094 0.145 0.000 1.055 49 V CA 0.596 62.958 62.300 0.102 0.000 0.930 49 V CB -0.342 31.600 31.823 0.198 0.000 1.031 49 V HN 0.830 nan 8.190 nan 0.000 0.479 50 T N -0.564 114.054 114.554 0.107 0.000 3.209 50 T HA 0.207 4.556 4.350 -0.000 0.000 0.295 50 T C 0.372 175.177 174.700 0.176 0.000 0.977 50 T CA 0.272 62.430 62.100 0.097 0.000 0.922 50 T CB 0.275 69.148 68.868 0.008 0.000 1.152 50 T HN 0.667 nan 8.240 nan 0.000 0.527 51 T N -1.393 113.314 114.554 0.256 0.000 2.906 51 T HA 0.612 4.962 4.350 -0.000 0.000 0.295 51 T C 1.170 176.045 174.700 0.292 0.000 1.061 51 T CA -0.557 61.702 62.100 0.265 0.000 1.000 51 T CB 1.788 70.733 68.868 0.129 0.000 1.103 51 T HN -0.189 nan 8.240 nan 0.000 0.486 52 V N 1.203 121.195 119.914 0.130 0.000 2.282 52 V HA -0.211 3.909 4.120 -0.000 0.000 0.249 52 V C 2.766 178.814 176.094 -0.077 0.000 1.057 52 V CA 2.606 64.801 62.300 -0.176 0.000 1.032 52 V CB -0.846 30.882 31.823 -0.160 0.000 0.645 52 V HN 1.103 nan 8.190 nan 0.000 0.447 53 E N 0.181 120.380 120.200 -0.001 0.000 2.106 53 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 53 E C 2.137 178.758 176.600 0.036 0.000 0.984 53 E CA 1.267 57.671 56.400 0.008 0.000 0.806 53 E CB -0.252 29.458 29.700 0.016 0.000 0.750 53 E HN 0.573 nan 8.360 nan 0.000 0.458 54 A N 1.053 123.914 122.820 0.068 0.000 1.929 54 A HA 0.025 4.345 4.320 -0.000 0.000 0.216 54 A C 2.399 180.069 177.584 0.144 0.000 1.176 54 A CA 1.472 53.563 52.037 0.090 0.000 0.628 54 A CB -0.701 18.350 19.000 0.086 0.000 0.816 54 A HN 0.418 nan 8.150 nan 0.000 0.444 55 A N -0.457 122.458 122.820 0.158 0.000 1.898 55 A HA 0.013 4.332 4.320 -0.000 0.000 0.216 55 A C 2.218 179.863 177.584 0.102 0.000 1.181 55 A CA 1.731 53.884 52.037 0.194 0.000 0.620 55 A CB -0.930 18.148 19.000 0.130 0.000 0.819 55 A HN 0.356 nan 8.150 nan 0.000 0.442 56 V N -0.087 119.835 119.914 0.014 0.000 2.295 56 V HA -0.269 3.851 4.120 -0.000 0.000 0.246 56 V C 3.062 179.181 176.094 0.042 0.000 1.049 56 V CA 2.051 64.349 62.300 -0.004 0.000 1.024 56 V CB -1.223 30.581 31.823 -0.032 0.000 0.648 56 V HN 0.615 nan 8.190 nan 0.000 0.447 57 A N -1.135 121.728 122.820 0.071 0.000 1.933 57 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 57 A C 2.198 179.880 177.584 0.164 0.000 1.175 57 A CA 1.941 54.032 52.037 0.090 0.000 0.628 57 A CB -0.700 18.347 19.000 0.079 0.000 0.814 57 A HN 0.615 nan 8.150 nan 0.000 0.444 58 Y N 0.541 120.864 120.300 0.039 0.000 2.163 58 Y HA -0.147 4.403 4.550 -0.000 0.000 0.288 58 Y C 2.401 178.334 175.900 0.055 0.000 1.136 58 Y CA 1.672 59.805 58.100 0.056 0.000 1.147 58 Y CB -0.765 37.742 38.460 0.079 0.000 0.987 58 Y HN 0.360 nan 8.280 nan 0.000 0.509 59 R N -0.067 120.440 120.500 0.012 0.000 2.113 59 R HA -0.295 4.045 4.340 -0.000 0.000 0.244 59 R C 2.351 178.620 176.300 -0.052 0.000 1.142 59 R CA 2.221 58.264 56.100 -0.094 0.000 0.953 59 R CB -0.351 29.915 30.300 -0.056 0.000 0.860 59 R HN 0.327 nan 8.270 nan 0.000 0.438 60 Q N 0.401 120.202 119.800 0.003 0.000 2.079 60 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 60 Q C 1.935 177.952 176.000 0.028 0.000 0.974 60 Q CA 1.749 57.559 55.803 0.012 0.000 0.840 60 Q CB -0.010 28.740 28.738 0.021 0.000 0.898 60 Q HN 0.336 nan 8.270 nan 0.000 0.430 61 R N -0.378 120.158 120.500 0.061 0.000 2.096 61 R HA -0.097 4.243 4.340 -0.000 0.000 0.235 61 R C 2.329 178.659 176.300 0.051 0.000 1.127 61 R CA 1.521 57.671 56.100 0.082 0.000 0.968 61 R CB -0.482 29.916 30.300 0.164 0.000 0.861 61 R HN 0.346 nan 8.270 nan 0.000 0.440 62 I N 1.008 121.571 120.570 -0.010 0.000 2.113 62 I HA -0.313 3.857 4.170 -0.000 0.000 0.238 62 I C 2.339 178.485 176.117 0.049 0.000 1.070 62 I CA 1.421 62.713 61.300 -0.014 0.000 1.332 62 I CB -0.372 37.561 38.000 -0.111 0.000 1.044 62 I HN 0.121 nan 8.210 nan 0.000 0.402 63 L N 0.374 121.616 121.223 0.032 0.000 2.043 63 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 63 L C 2.142 179.034 176.870 0.037 0.000 1.075 63 L CA 1.301 56.167 54.840 0.044 0.000 0.752 63 L CB -0.849 41.215 42.059 0.007 0.000 0.891 63 L HN 0.295 nan 8.230 nan 0.000 0.432 64 D N 0.256 120.673 120.400 0.028 0.000 2.182 64 D HA -0.161 4.478 4.640 -0.000 0.000 0.201 64 D C 1.989 178.300 176.300 0.018 0.000 0.986 64 D CA 1.542 55.555 54.000 0.022 0.000 0.847 64 D CB 0.005 40.821 40.800 0.027 0.000 0.942 64 D HN 0.368 nan 8.370 nan 0.000 0.467 65 A N 0.092 122.928 122.820 0.027 0.000 2.275 65 A HA 0.173 4.492 4.320 -0.000 0.000 0.212 65 A C 0.790 178.372 177.584 -0.004 0.000 1.201 65 A CA -0.174 51.873 52.037 0.017 0.000 0.843 65 A CB 0.364 19.385 19.000 0.035 0.000 0.873 65 A HN 0.016 nan 8.150 nan 0.000 0.492 66 V N 2.823 122.743 119.914 0.011 0.000 2.439 66 V HA 0.155 4.275 4.120 -0.000 0.000 0.271 66 V C -2.139 173.889 176.094 -0.110 0.000 1.040 66 V CA -1.288 61.008 62.300 -0.006 0.000 1.002 66 V CB 0.480 32.367 31.823 0.107 0.000 1.000 66 V HN 0.290 nan 8.190 nan 0.000 0.477 67 P HA 0.151 nan 4.420 nan 0.000 0.267 67 P C -0.187 176.910 177.300 -0.338 0.000 1.200 67 P CA -0.054 62.809 63.100 -0.395 0.000 0.772 67 P CB 0.449 31.723 31.700 -0.709 0.000 0.855 68 A N 2.343 125.052 122.820 -0.185 0.000 2.511 68 A HA 0.430 4.750 4.320 -0.000 0.000 0.242 68 A C 1.545 179.101 177.584 -0.046 0.000 1.069 68 A CA 0.772 52.759 52.037 -0.083 0.000 0.763 68 A CB -1.234 17.737 19.000 -0.048 0.000 1.001 68 A HN 0.881 nan 8.150 nan 0.000 0.498 69 G N 1.336 110.152 108.800 0.027 0.000 2.241 69 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.244 69 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.244 69 G C 0.220 175.242 174.900 0.202 0.000 0.998 69 G CA 0.442 45.599 45.100 0.096 0.000 0.621 69 G HN 1.067 nan 8.290 nan 0.000 0.519 70 H N 1.048 120.131 119.070 0.021 0.000 2.722 70 H HA 0.380 4.936 4.556 -0.000 0.000 0.328 70 H C -0.658 174.709 175.328 0.066 0.000 1.067 70 H CA -0.031 56.039 56.048 0.038 0.000 1.447 70 H CB 1.201 30.985 29.762 0.037 0.000 1.469 70 H HN 0.192 nan 8.280 nan 0.000 0.544 71 D N 4.238 124.734 120.400 0.159 0.000 2.479 71 D HA 0.122 4.762 4.640 -0.000 0.000 0.218 71 D C -1.331 175.060 176.300 0.150 0.000 1.131 71 D CA -0.323 53.740 54.000 0.104 0.000 0.916 71 D CB -0.243 40.580 40.800 0.038 0.000 1.022 71 D HN 0.223 nan 8.370 nan 0.000 0.515 72 F N 2.292 122.248 119.950 0.010 0.000 2.547 72 F HA 0.511 5.038 4.527 -0.000 0.000 0.316 72 F C -1.118 174.661 175.800 -0.036 0.000 1.121 72 F CA -0.630 57.365 58.000 -0.009 0.000 0.911 72 F CB 2.102 41.119 39.000 0.030 0.000 1.179 72 F HN -0.002 nan 8.300 nan 0.000 0.443 73 T N 7.726 121.645 114.554 -1.059 0.000 2.833 73 T HA 0.388 4.738 4.350 -0.000 0.000 0.297 73 T C -2.894 171.149 174.700 -1.096 0.000 1.015 73 T CA -1.287 60.323 62.100 -0.816 0.000 0.963 73 T CB 1.430 70.042 68.868 -0.427 0.000 0.955 73 T HN 0.313 nan 8.240 nan 0.000 0.449 74 P HA 0.349 nan 4.420 nan 0.000 0.280 74 P C -0.860 176.265 177.300 -0.291 0.000 1.244 74 P CA -0.552 62.254 63.100 -0.490 0.000 0.784 74 P CB 0.960 32.536 31.700 -0.206 0.000 0.913 75 L N 4.050 125.143 121.223 -0.217 0.000 2.262 75 L HA 0.371 4.711 4.340 -0.000 0.000 0.288 75 L C 0.717 177.585 176.870 -0.005 0.000 1.035 75 L CA -0.762 54.012 54.840 -0.109 0.000 0.820 75 L CB 0.795 42.778 42.059 -0.127 0.000 1.204 75 L HN 0.194 nan 8.230 nan 0.000 0.424 76 M N 2.382 122.020 119.600 0.064 0.000 2.247 76 M HA 0.442 4.922 4.480 -0.000 0.000 0.326 76 M C 0.367 176.842 176.300 0.293 0.000 1.134 76 M CA -0.313 55.090 55.300 0.173 0.000 1.136 76 M CB 1.087 33.803 32.600 0.194 0.000 1.454 76 M HN 0.580 nan 8.290 nan 0.000 0.467 77 T N -2.026 112.716 114.554 0.314 0.000 2.906 77 T HA 0.530 4.880 4.350 -0.000 0.000 0.295 77 T C -0.810 173.936 174.700 0.076 0.000 1.061 77 T CA -0.887 61.331 62.100 0.198 0.000 1.000 77 T CB 1.868 70.788 68.868 0.088 0.000 1.103 77 T HN 0.762 nan 8.240 nan 0.000 0.486 78 C N 2.897 121.965 119.300 -0.386 0.000 2.295 78 C HA 0.529 4.989 4.460 -0.000 0.000 0.331 78 C C -0.028 174.872 174.990 -0.151 0.000 1.280 78 C CA -0.881 57.792 59.018 -0.576 0.000 1.746 78 C CB -1.182 25.777 27.740 -1.302 0.000 2.328 78 C HN 0.944 nan 8.230 nan 0.000 0.521 79 Y N 6.601 126.852 120.300 -0.083 0.000 2.587 79 Y HA 0.334 4.884 4.550 -0.000 0.000 0.344 79 Y C 0.385 176.271 175.900 -0.023 0.000 1.061 79 Y CA -0.068 58.046 58.100 0.023 0.000 1.370 79 Y CB 0.322 38.823 38.460 0.068 0.000 1.163 79 Y HN 0.591 nan 8.280 nan 0.000 0.527 80 L N 6.543 127.858 121.223 0.154 0.000 2.416 80 L HA 0.234 4.574 4.340 -0.000 0.000 0.272 80 L C 0.393 177.416 176.870 0.255 0.000 1.161 80 L CA 0.029 54.942 54.840 0.122 0.000 0.845 80 L CB 0.553 42.624 42.059 0.021 0.000 1.119 80 L HN 0.692 nan 8.230 nan 0.000 0.464 81 T N -2.563 112.086 114.554 0.157 0.000 2.896 81 T HA 0.255 4.605 4.350 -0.000 0.000 0.297 81 T C 0.314 175.064 174.700 0.083 0.000 1.108 81 T CA -0.842 61.339 62.100 0.135 0.000 1.004 81 T CB 1.897 70.811 68.868 0.076 0.000 1.159 81 T HN 0.405 nan 8.240 nan 0.000 0.499 82 D N 1.019 121.464 120.400 0.076 0.000 2.182 82 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 82 D C 2.170 178.495 176.300 0.042 0.000 0.986 82 D CA 2.001 56.034 54.000 0.054 0.000 0.847 82 D CB -0.128 40.702 40.800 0.051 0.000 0.942 82 D HN 0.693 nan 8.370 nan 0.000 0.467 83 S N -0.426 115.299 115.700 0.042 0.000 2.558 83 S HA 0.028 4.498 4.470 -0.000 0.000 0.217 83 S C 0.770 175.390 174.600 0.033 0.000 0.975 83 S CA -0.506 57.714 58.200 0.033 0.000 0.912 83 S CB -0.180 63.038 63.200 0.030 0.000 0.776 83 S HN 0.119 nan 8.310 nan 0.000 0.526 84 L N 3.692 124.937 121.223 0.036 0.000 2.534 84 L HA 0.305 4.644 4.340 -0.000 0.000 0.271 84 L C -0.202 176.689 176.870 0.036 0.000 1.178 84 L CA 0.156 55.019 54.840 0.037 0.000 0.907 84 L CB -0.057 42.023 42.059 0.034 0.000 1.164 84 L HN 0.082 nan 8.230 nan 0.000 0.482 85 D N 7.368 127.794 120.400 0.044 0.000 2.358 85 D HA 0.123 4.763 4.640 -0.000 0.000 0.258 85 D C -1.719 174.610 176.300 0.048 0.000 1.223 85 D CA -1.868 52.158 54.000 0.044 0.000 0.886 85 D CB 1.508 42.337 40.800 0.049 0.000 1.120 85 D HN 0.406 nan 8.370 nan 0.000 0.482 86 P HA -0.148 nan 4.420 nan 0.000 0.217 86 P C 0.771 178.104 177.300 0.055 0.000 1.148 86 P CA 0.918 64.038 63.100 0.034 0.000 0.828 86 P CB 0.283 31.995 31.700 0.021 0.000 0.783 87 N N -0.569 118.165 118.700 0.056 0.000 2.244 87 N HA -0.152 4.588 4.740 -0.000 0.000 0.183 87 N C 1.727 177.292 175.510 0.093 0.000 1.016 87 N CA 1.022 54.112 53.050 0.066 0.000 0.866 87 N CB -0.618 37.900 38.487 0.052 0.000 0.980 87 N HN 0.275 nan 8.380 nan 0.000 0.430 88 E N 0.791 121.053 120.200 0.104 0.000 2.072 88 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 88 E C 1.826 178.572 176.600 0.244 0.000 0.985 88 E CA 0.484 56.972 56.400 0.147 0.000 0.801 88 E CB -0.307 29.477 29.700 0.140 0.000 0.750 88 E HN 0.149 nan 8.360 nan 0.000 0.452 89 L N 1.206 122.562 121.223 0.220 0.000 2.046 89 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 89 L C 2.225 179.284 176.870 0.315 0.000 1.077 89 L CA 2.156 57.160 54.840 0.272 0.000 0.747 89 L CB -0.622 41.481 42.059 0.073 0.000 0.896 89 L HN 0.281 nan 8.230 nan 0.000 0.432 90 E N -0.642 119.679 120.200 0.201 0.000 2.051 90 E HA -0.294 4.056 4.350 -0.000 0.000 0.192 90 E C 2.430 179.168 176.600 0.230 0.000 0.991 90 E CA 1.155 57.682 56.400 0.211 0.000 0.799 90 E CB -0.134 29.645 29.700 0.132 0.000 0.748 90 E HN 0.440 nan 8.360 nan 0.000 0.449 91 R N -0.269 120.329 120.500 0.162 0.000 2.105 91 R HA -0.125 4.215 4.340 -0.000 0.000 0.239 91 R C 2.321 178.667 176.300 0.077 0.000 1.135 91 R CA 1.597 57.758 56.100 0.102 0.000 0.967 91 R CB -0.491 29.848 30.300 0.066 0.000 0.861 91 R HN 0.239 nan 8.270 nan 0.000 0.442 92 G N 0.045 108.914 108.800 0.115 0.000 2.418 92 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.217 92 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.217 92 G C 1.198 176.154 174.900 0.093 0.000 1.158 92 G CA 0.582 45.626 45.100 -0.093 0.000 0.771 92 G HN 0.381 nan 8.290 nan 0.000 0.545 93 F N 2.353 122.405 119.950 0.170 0.000 2.084 93 F HA -0.056 4.471 4.527 -0.000 0.000 0.296 93 F C 2.403 178.237 175.800 0.057 0.000 1.111 93 F CA 1.629 59.714 58.000 0.142 0.000 1.224 93 F CB -0.382 38.703 39.000 0.142 0.000 0.991 93 F HN 0.054 nan 8.300 nan 0.000 0.471 94 N N 0.762 119.482 118.700 0.033 0.000 2.137 94 N HA -0.185 4.555 4.740 -0.000 0.000 0.190 94 N C 1.424 176.862 175.510 -0.120 0.000 1.017 94 N CA 1.708 54.706 53.050 -0.086 0.000 0.859 94 N CB -0.497 38.008 38.487 0.030 0.000 1.002 94 N HN 0.536 nan 8.380 nan 0.000 0.428 95 E N -0.580 119.567 120.200 -0.089 0.000 2.489 95 E HA 0.150 4.500 4.350 -0.000 0.000 0.193 95 E C 0.717 177.241 176.600 -0.127 0.000 1.057 95 E CA 0.134 56.473 56.400 -0.101 0.000 0.866 95 E CB 0.025 29.669 29.700 -0.093 0.000 0.916 95 E HN 0.364 nan 8.360 nan 0.000 0.500 96 G N 1.119 109.825 108.800 -0.157 0.000 2.168 96 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.257 96 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.257 96 G C 0.982 175.818 174.900 -0.107 0.000 0.997 96 G CA 0.542 45.556 45.100 -0.144 0.000 0.708 96 G HN 0.269 nan 8.290 nan 0.000 0.520 97 V N -0.729 119.096 119.914 -0.149 0.000 2.302 97 V HA 0.217 4.337 4.120 -0.000 0.000 0.243 97 V C 1.426 177.451 176.094 -0.115 0.000 1.036 97 V CA 1.474 63.642 62.300 -0.221 0.000 1.020 97 V CB -0.276 31.300 31.823 -0.412 0.000 0.657 97 V HN 0.356 nan 8.190 nan 0.000 0.453 98 F N 0.332 120.343 119.950 0.102 0.000 2.404 98 F HA 0.249 4.776 4.527 -0.000 0.000 0.358 98 F C 1.445 177.382 175.800 0.228 0.000 1.120 98 F CA -0.450 57.646 58.000 0.160 0.000 1.144 98 F CB 1.326 40.441 39.000 0.192 0.000 1.133 98 F HN -0.125 nan 8.300 nan 0.000 0.495 99 T N 2.209 116.996 114.554 0.388 0.000 2.942 99 T HA 0.213 4.563 4.350 -0.000 0.000 0.265 99 T C 0.625 175.587 174.700 0.436 0.000 1.062 99 T CA 0.926 63.245 62.100 0.365 0.000 1.139 99 T CB 0.138 69.158 68.868 0.254 0.000 0.883 99 T HN 0.653 nan 8.240 nan 0.000 0.468 100 A N -0.275 122.749 122.820 0.340 0.000 2.581 100 A HA 0.875 5.195 4.320 -0.000 0.000 0.290 100 A C -1.352 176.264 177.584 0.054 0.000 1.119 100 A CA -0.411 51.750 52.037 0.206 0.000 0.670 100 A CB 0.731 19.890 19.000 0.265 0.000 1.280 100 A HN 0.355 nan 8.150 nan 0.000 0.425 104 Y N 4.620 124.803 120.300 -0.196 0.000 2.307 104 Y HA 0.584 5.134 4.550 -0.000 0.000 0.324 104 Y C -1.644 174.212 175.900 -0.073 0.000 1.238 104 Y CA -1.583 56.418 58.100 -0.166 0.000 1.280 104 Y CB 0.502 38.825 38.460 -0.229 0.000 1.248 104 Y HN 0.477 nan 8.280 nan 0.000 0.508 105 P HA -0.049 nan 4.420 nan 0.000 0.264 105 P C -0.912 176.461 177.300 0.121 0.000 1.179 105 P CA 0.204 63.350 63.100 0.077 0.000 0.763 105 P CB 0.375 32.082 31.700 0.011 0.000 0.806 106 A N 3.006 125.913 122.820 0.145 0.000 2.332 106 A HA 0.455 4.775 4.320 -0.000 0.000 0.258 106 A C 0.248 177.912 177.584 0.133 0.000 1.087 106 A CA 0.074 52.194 52.037 0.139 0.000 0.802 106 A CB 0.096 19.181 19.000 0.141 0.000 1.042 106 A HN 0.634 nan 8.150 nan 0.000 0.489 107 N N -0.634 118.136 118.700 0.116 0.000 2.554 107 N HA 0.320 5.060 4.740 -0.000 0.000 0.271 107 N C 0.202 175.756 175.510 0.074 0.000 1.081 107 N CA 0.205 53.316 53.050 0.102 0.000 0.994 107 N CB 1.877 40.415 38.487 0.084 0.000 1.641 107 N HN 0.608 nan 8.380 nan 0.000 0.511 108 A N 2.088 124.943 122.820 0.058 0.000 2.070 108 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 108 A C 1.677 179.278 177.584 0.027 0.000 1.159 108 A CA 1.818 53.876 52.037 0.035 0.000 0.656 108 A CB -0.283 18.726 19.000 0.015 0.000 0.800 108 A HN 0.680 nan 8.150 nan 0.000 0.453 109 T N 0.118 114.689 114.554 0.028 0.000 3.023 109 T HA 0.012 4.362 4.350 -0.000 0.000 0.266 109 T C 0.787 175.495 174.700 0.012 0.000 1.093 109 T CA 1.131 63.240 62.100 0.015 0.000 1.129 109 T CB -0.328 68.548 68.868 0.013 0.000 0.899 109 T HN 0.495 nan 8.240 nan 0.000 0.491 110 T N 3.326 117.897 114.554 0.029 0.000 2.916 110 T HA 0.091 4.440 4.350 -0.000 0.000 0.303 110 T C 0.266 174.983 174.700 0.028 0.000 1.025 110 T CA -0.500 61.619 62.100 0.032 0.000 1.142 110 T CB 0.431 69.341 68.868 0.070 0.000 0.947 110 T HN 0.175 nan 8.240 nan 0.000 0.544 111 N N 1.602 120.306 118.700 0.007 0.000 2.492 111 N HA -0.046 4.694 4.740 -0.000 0.000 0.260 111 N C 1.483 177.037 175.510 0.073 0.000 1.215 111 N CA 0.171 53.231 53.050 0.017 0.000 0.923 111 N CB 0.963 39.423 38.487 -0.045 0.000 1.092 111 N HN 0.678 nan 8.380 nan 0.000 0.448 112 S N 1.183 116.920 115.700 0.063 0.000 2.469 112 S HA -0.147 4.322 4.470 -0.000 0.000 0.238 112 S C 1.668 176.309 174.600 0.068 0.000 0.998 112 S CA 1.287 59.524 58.200 0.063 0.000 0.957 112 S CB -0.331 62.896 63.200 0.045 0.000 0.764 112 S HN 0.621 nan 8.310 nan 0.000 0.514 113 S N -0.180 115.579 115.700 0.100 0.000 2.528 113 S HA 0.136 4.605 4.470 -0.000 0.000 0.219 113 S C 1.088 175.639 174.600 -0.082 0.000 0.985 113 S CA 0.242 58.472 58.200 0.050 0.000 0.914 113 S CB -0.482 62.777 63.200 0.098 0.000 0.776 113 S HN 0.703 nan 8.310 nan 0.000 0.526 114 H N 0.188 119.197 119.070 -0.102 0.000 2.986 114 H HA 0.570 5.125 4.556 -0.000 0.000 0.267 114 H C 0.971 176.207 175.328 -0.152 0.000 1.072 114 H CA 0.246 56.168 56.048 -0.209 0.000 1.202 114 H CB 1.254 30.921 29.762 -0.158 0.000 1.535 114 H HN 0.547 nan 8.280 nan 0.000 0.522 115 G N -0.802 108.071 108.800 0.120 0.000 2.348 115 G HA2 0.353 4.313 3.960 -0.000 0.000 0.296 115 G HA3 0.353 4.313 3.960 -0.000 0.000 0.296 115 G C -1.754 173.254 174.900 0.179 0.000 1.258 115 G CA -0.511 44.737 45.100 0.247 0.000 0.868 115 G HN -0.030 nan 8.290 nan 0.000 0.488 116 V N 1.116 121.138 119.914 0.181 0.000 2.459 116 V HA 0.449 4.568 4.120 -0.000 0.000 0.295 116 V C 1.570 177.727 176.094 0.106 0.000 1.029 116 V CA 0.393 62.770 62.300 0.128 0.000 0.874 116 V CB 1.417 33.315 31.823 0.125 0.000 0.985 116 V HN 1.165 nan 8.190 nan 0.000 0.438 117 T N 0.427 115.029 114.554 0.080 0.000 2.896 117 T HA 0.060 4.410 4.350 -0.000 0.000 0.263 117 T C 0.671 175.413 174.700 0.071 0.000 1.050 117 T CA 0.812 62.953 62.100 0.068 0.000 1.140 117 T CB 0.050 68.947 68.868 0.048 0.000 0.877 117 T HN 0.918 nan 8.240 nan 0.000 0.457 118 S N -1.186 114.553 115.700 0.065 0.000 2.578 118 S HA 0.459 4.929 4.470 -0.000 0.000 0.272 118 S C 0.510 175.138 174.600 0.047 0.000 1.145 118 S CA -0.423 57.813 58.200 0.059 0.000 0.835 118 S CB 1.411 64.636 63.200 0.041 0.000 1.104 118 S HN -0.107 nan 8.310 nan 0.000 0.458 119 V N 1.259 121.195 119.914 0.036 0.000 2.332 119 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 119 V C 2.420 178.518 176.094 0.006 0.000 1.055 119 V CA 2.592 64.902 62.300 0.017 0.000 1.038 119 V CB -1.095 30.723 31.823 -0.009 0.000 0.651 119 V HN 1.053 nan 8.190 nan 0.000 0.450 120 D N 0.251 120.652 120.400 0.002 0.000 2.149 120 D HA -0.196 4.444 4.640 -0.000 0.000 0.194 120 D C 2.039 178.342 176.300 0.006 0.000 1.001 120 D CA 1.626 55.625 54.000 -0.001 0.000 0.849 120 D CB -0.162 40.637 40.800 -0.002 0.000 0.939 120 D HN 0.432 nan 8.370 nan 0.000 0.449 121 A N -0.077 122.751 122.820 0.014 0.000 2.119 121 A HA 0.015 4.335 4.320 -0.000 0.000 0.217 121 A C 1.879 179.474 177.584 0.018 0.000 1.153 121 A CA 0.887 52.934 52.037 0.018 0.000 0.692 121 A CB -0.648 18.368 19.000 0.026 0.000 0.799 121 A HN 0.511 nan 8.150 nan 0.000 0.458 122 I N -5.346 115.234 120.570 0.017 0.000 3.816 122 I HA 0.235 4.405 4.170 -0.000 0.000 0.334 122 I C 1.131 177.250 176.117 0.003 0.000 1.551 122 I CA -0.305 61.004 61.300 0.015 0.000 1.153 122 I CB 0.267 38.280 38.000 0.022 0.000 1.197 122 I HN -0.110 nan 8.210 nan 0.000 0.439 123 M N 1.375 120.974 119.600 -0.000 0.000 2.159 123 M HA 0.013 4.493 4.480 -0.000 0.000 0.263 123 M C -0.335 175.959 176.300 -0.009 0.000 1.063 123 M CA 1.675 56.971 55.300 -0.008 0.000 1.110 123 M CB -2.268 30.327 32.600 -0.008 0.000 1.374 123 M HN 0.208 nan 8.290 nan 0.000 0.411 124 P HA -0.112 nan 4.420 nan 0.000 0.215 124 P C 2.051 179.346 177.300 -0.008 0.000 1.153 124 P CA 1.040 64.138 63.100 -0.003 0.000 0.853 124 P CB -0.102 31.600 31.700 0.003 0.000 0.788 125 V N -0.628 119.282 119.914 -0.007 0.000 2.427 125 V HA -0.199 3.921 4.120 -0.000 0.000 0.248 125 V C 2.200 178.273 176.094 -0.035 0.000 1.051 125 V CA 1.628 63.919 62.300 -0.016 0.000 1.048 125 V CB -1.027 30.789 31.823 -0.011 0.000 0.666 125 V HN -0.006 nan 8.190 nan 0.000 0.456 126 L N -0.530 120.674 121.223 -0.032 0.000 2.093 126 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 126 L C 2.524 179.365 176.870 -0.048 0.000 1.085 126 L CA 1.766 56.579 54.840 -0.044 0.000 0.755 126 L CB -0.656 41.384 42.059 -0.033 0.000 0.904 126 L HN 0.378 nan 8.230 nan 0.000 0.435 127 E N -0.085 120.093 120.200 -0.036 0.000 2.153 127 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 127 E C 2.238 178.813 176.600 -0.041 0.000 0.988 127 E CA 0.835 57.215 56.400 -0.034 0.000 0.811 127 E CB -0.002 29.684 29.700 -0.022 0.000 0.746 127 E HN 0.210 nan 8.360 nan 0.000 0.466 128 R N 0.510 120.985 120.500 -0.041 0.000 2.092 128 R HA -0.012 4.328 4.340 -0.000 0.000 0.231 128 R C 2.102 178.348 176.300 -0.091 0.000 1.119 128 R CA 1.186 57.259 56.100 -0.045 0.000 0.970 128 R CB -0.046 30.238 30.300 -0.026 0.000 0.864 128 R HN 0.159 nan 8.270 nan 0.000 0.440 129 M N -0.463 119.067 119.600 -0.117 0.000 2.099 129 M HA -0.141 4.339 4.480 -0.000 0.000 0.262 129 M C 2.180 178.374 176.300 -0.177 0.000 1.067 129 M CA 1.854 57.039 55.300 -0.192 0.000 1.124 129 M CB -0.378 32.121 32.600 -0.168 0.000 1.353 129 M HN 0.214 nan 8.290 nan 0.000 0.410 130 E N 0.925 121.057 120.200 -0.113 0.000 2.085 130 E HA -0.279 4.071 4.350 -0.000 0.000 0.194 130 E C 1.928 178.481 176.600 -0.078 0.000 0.994 130 E CA 1.547 57.894 56.400 -0.088 0.000 0.801 130 E CB 0.093 29.758 29.700 -0.059 0.000 0.743 130 E HN 0.262 nan 8.360 nan 0.000 0.453 131 K N 1.019 121.379 120.400 -0.066 0.000 2.025 131 K HA -0.113 4.207 4.320 -0.000 0.000 0.207 131 K C 2.151 178.731 176.600 -0.033 0.000 1.049 131 K CA 1.745 58.008 56.287 -0.040 0.000 0.933 131 K CB -0.299 32.185 32.500 -0.026 0.000 0.714 131 K HN 0.395 nan 8.250 nan 0.000 0.438 132 I N -3.236 117.298 120.570 -0.060 0.000 3.793 132 I HA 0.319 4.489 4.170 -0.000 0.000 0.315 132 I C 0.655 176.743 176.117 -0.048 0.000 1.275 132 I CA 0.474 61.767 61.300 -0.012 0.000 1.214 132 I CB -0.253 37.752 38.000 0.009 0.000 1.018 132 I HN 0.286 nan 8.210 nan 0.000 0.439 133 G N 2.712 111.431 108.800 -0.134 0.000 2.246 133 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.273 133 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.273 133 G C 0.021 174.770 174.900 -0.251 0.000 1.055 133 G CA 0.480 45.504 45.100 -0.128 0.000 0.851 133 G HN 0.600 nan 8.290 nan 0.000 0.500 134 M N 1.340 120.611 119.600 -0.549 0.000 2.146 134 M HA 0.459 4.939 4.480 -0.000 0.000 0.357 134 M C -1.921 174.208 176.300 -0.284 0.000 1.261 134 M CA -2.138 52.766 55.300 -0.660 0.000 1.106 134 M CB 1.095 33.130 32.600 -0.941 0.000 1.612 134 M HN 0.014 nan 8.290 nan 0.000 0.470 135 P HA 0.140 nan 4.420 nan 0.000 0.275 135 P C -1.310 175.942 177.300 -0.080 0.000 1.227 135 P CA -0.397 62.624 63.100 -0.133 0.000 0.781 135 P CB 0.597 32.169 31.700 -0.214 0.000 0.906 136 L N 4.330 125.518 121.223 -0.058 0.000 2.282 136 L HA 0.380 4.720 4.340 -0.000 0.000 0.288 136 L C -0.909 175.941 176.870 -0.034 0.000 1.033 136 L CA -0.289 54.518 54.840 -0.055 0.000 0.807 136 L CB 0.308 42.335 42.059 -0.054 0.000 1.209 136 L HN 0.192 nan 8.230 nan 0.000 0.423 137 L N 6.079 127.265 121.223 -0.061 0.000 2.307 137 L HA 0.653 4.993 4.340 -0.000 0.000 0.284 137 L C -0.850 175.928 176.870 -0.153 0.000 1.023 137 L CA -0.953 53.842 54.840 -0.075 0.000 0.810 137 L CB 1.738 43.754 42.059 -0.072 0.000 1.231 137 L HN 0.296 nan 8.230 nan 0.000 0.423 138 V N 1.401 121.227 119.914 -0.147 0.000 2.444 138 V HA 0.193 4.313 4.120 -0.000 0.000 0.294 138 V C -0.393 175.569 176.094 -0.220 0.000 1.022 138 V CA -0.623 61.562 62.300 -0.192 0.000 0.850 138 V CB 1.547 33.270 31.823 -0.165 0.000 0.992 138 V HN 0.705 nan 8.190 nan 0.000 0.426 139 H N 3.597 122.456 119.070 -0.351 0.000 3.004 139 H HA 0.448 5.004 4.556 -0.000 0.000 0.267 139 H C 0.829 175.898 175.328 -0.431 0.000 1.165 139 H CA -0.066 55.861 56.048 -0.201 0.000 1.450 139 H CB 0.765 30.499 29.762 -0.048 0.000 1.488 139 H HN 0.809 nan 8.280 nan 0.000 0.478 140 G N 5.369 113.923 108.800 -0.411 0.000 3.161 140 G HA2 0.157 4.117 3.960 -0.000 0.000 0.293 140 G HA3 0.157 4.117 3.960 -0.000 0.000 0.293 140 G C -0.628 173.867 174.900 -0.675 0.000 0.893 140 G CA -0.441 43.942 45.100 -1.194 0.000 1.756 140 G HN 0.714 nan 8.290 nan 0.000 0.549 141 E N 0.119 120.011 120.200 -0.514 0.000 2.314 141 E HA 0.374 4.724 4.350 -0.000 0.000 0.272 141 E C -0.639 176.018 176.600 0.095 0.000 0.884 141 E CA -0.969 55.405 56.400 -0.043 0.000 0.753 141 E CB 2.980 32.736 29.700 0.094 0.000 1.213 141 E HN 0.237 nan 8.360 nan 0.000 0.432 142 V N -0.524 119.456 119.914 0.109 0.000 2.481 142 V HA 0.459 4.579 4.120 -0.000 0.000 0.286 142 V C 0.520 176.525 176.094 -0.149 0.000 1.042 142 V CA -0.353 61.906 62.300 -0.068 0.000 0.928 142 V CB 1.142 32.800 31.823 -0.275 0.000 0.986 142 V HN 0.878 nan 8.190 nan 0.000 0.462 143 T N 0.202 114.673 114.554 -0.140 0.000 3.174 143 T HA 0.334 4.684 4.350 -0.000 0.000 0.269 143 T C 0.380 175.114 174.700 0.056 0.000 1.017 143 T CA -0.069 62.015 62.100 -0.025 0.000 0.899 143 T CB -1.155 67.726 68.868 0.021 0.000 1.077 143 T HN 0.878 nan 8.240 nan 0.000 0.552 144 H N 0.841 119.938 119.070 0.044 0.000 3.001 144 H HA 0.378 4.934 4.556 -0.000 0.000 0.334 144 H C 1.640 176.985 175.328 0.028 0.000 1.034 144 H CA -0.354 55.714 56.048 0.033 0.000 1.420 144 H CB 0.792 30.573 29.762 0.032 0.000 1.405 144 H HN 0.305 nan 8.280 nan 0.000 0.593 145 A N 2.947 125.857 122.820 0.149 0.000 2.019 145 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 145 A C 1.688 179.318 177.584 0.076 0.000 1.164 145 A CA 1.629 53.716 52.037 0.083 0.000 0.644 145 A CB -0.200 18.835 19.000 0.058 0.000 0.805 145 A HN 0.897 nan 8.150 nan 0.000 0.449 146 D N -0.834 119.622 120.400 0.093 0.000 2.340 146 D HA 0.144 4.784 4.640 -0.000 0.000 0.217 146 D C 0.156 176.505 176.300 0.081 0.000 1.081 146 D CA -0.184 53.861 54.000 0.075 0.000 0.842 146 D CB -0.359 40.479 40.800 0.063 0.000 0.934 146 D HN 0.423 nan 8.370 nan 0.000 0.511 147 I N 1.140 121.761 120.570 0.085 0.000 2.336 147 I HA 0.147 4.316 4.170 -0.000 0.000 0.292 147 I C 0.152 176.302 176.117 0.055 0.000 0.991 147 I CA -1.030 60.309 61.300 0.066 0.000 1.227 147 I CB 1.360 39.385 38.000 0.042 0.000 1.366 147 I HN -0.209 nan 8.210 nan 0.000 0.466 148 D N 4.748 125.190 120.400 0.070 0.000 2.455 148 D HA -0.024 4.616 4.640 -0.000 0.000 0.241 148 D C 1.152 177.487 176.300 0.058 0.000 1.138 148 D CA 0.269 54.325 54.000 0.092 0.000 0.877 148 D CB 1.041 41.926 40.800 0.142 0.000 1.187 148 D HN 0.531 nan 8.370 nan 0.000 0.451 149 I N 3.122 123.688 120.570 -0.007 0.000 2.286 149 I HA -0.238 3.932 4.170 -0.000 0.000 0.248 149 I C 1.208 177.155 176.117 -0.284 0.000 1.115 149 I CA 1.109 62.303 61.300 -0.177 0.000 1.392 149 I CB -0.042 37.787 38.000 -0.286 0.000 1.065 149 I HN 0.511 nan 8.210 nan 0.000 0.418 150 F N 0.824 120.784 119.950 0.017 0.000 2.333 150 F HA -0.183 4.344 4.527 -0.000 0.000 0.300 150 F C 1.725 177.512 175.800 -0.021 0.000 1.083 150 F CA 0.871 58.869 58.000 -0.004 0.000 1.395 150 F CB -0.420 38.590 39.000 0.016 0.000 1.056 150 F HN 0.149 nan 8.300 nan 0.000 0.529 151 D N -0.739 119.735 120.400 0.124 0.000 2.339 151 D HA 0.050 4.690 4.640 -0.000 0.000 0.217 151 D C 1.998 178.321 176.300 0.038 0.000 1.050 151 D CA 0.220 54.266 54.000 0.078 0.000 0.856 151 D CB -0.147 40.703 40.800 0.084 0.000 0.922 151 D HN 0.225 nan 8.370 nan 0.000 0.518 152 R N 0.449 120.955 120.500 0.010 0.000 2.115 152 R HA -0.058 4.282 4.340 -0.000 0.000 0.226 152 R C 1.953 178.284 176.300 0.051 0.000 1.100 152 R CA 0.799 56.905 56.100 0.010 0.000 0.980 152 R CB 0.121 30.411 30.300 -0.017 0.000 0.875 152 R HN 0.268 nan 8.270 nan 0.000 0.445 153 E N 0.803 121.025 120.200 0.036 0.000 2.028 153 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 153 E C 1.987 178.670 176.600 0.137 0.000 0.984 153 E CA 0.944 57.396 56.400 0.088 0.000 0.800 153 E CB -0.029 29.674 29.700 0.006 0.000 0.758 153 E HN 0.287 nan 8.360 nan 0.000 0.448 154 A N 1.342 124.202 122.820 0.068 0.000 1.908 154 A HA -0.244 4.075 4.320 -0.000 0.000 0.218 154 A C 2.200 179.816 177.584 0.052 0.000 1.181 154 A CA 1.962 54.036 52.037 0.062 0.000 0.627 154 A CB -0.627 18.401 19.000 0.047 0.000 0.818 154 A HN 0.194 nan 8.150 nan 0.000 0.445 155 R N -1.210 119.323 120.500 0.054 0.000 2.096 155 R HA -0.099 4.241 4.340 -0.000 0.000 0.235 155 R C 1.745 178.056 176.300 0.019 0.000 1.127 155 R CA 1.760 57.876 56.100 0.027 0.000 0.968 155 R CB -0.836 29.477 30.300 0.022 0.000 0.861 155 R HN 0.511 nan 8.270 nan 0.000 0.440 156 F N 0.247 120.152 119.950 -0.076 0.000 2.171 156 F HA -0.074 4.453 4.527 -0.000 0.000 0.300 156 F C 1.716 177.409 175.800 -0.178 0.000 1.090 156 F CA 1.464 59.397 58.000 -0.112 0.000 1.293 156 F CB -0.117 38.829 39.000 -0.092 0.000 1.013 156 F HN -0.001 nan 8.300 nan 0.000 0.486 157 I N 0.249 120.796 120.570 -0.040 0.000 2.127 157 I HA -0.333 3.837 4.170 -0.000 0.000 0.241 157 I C 2.522 178.431 176.117 -0.347 0.000 1.075 157 I CA 2.113 63.239 61.300 -0.290 0.000 1.334 157 I CB -0.594 37.259 38.000 -0.246 0.000 1.040 157 I HN 0.236 nan 8.210 nan 0.000 0.405 158 E N 0.464 120.542 120.200 -0.203 0.000 2.072 158 E HA -0.182 4.168 4.350 -0.000 0.000 0.190 158 E C 2.166 178.665 176.600 -0.168 0.000 0.982 158 E CA 1.539 57.849 56.400 -0.149 0.000 0.803 158 E CB 0.136 29.793 29.700 -0.072 0.000 0.755 158 E HN 0.517 nan 8.360 nan 0.000 0.453 159 S N -1.273 114.306 115.700 -0.202 0.000 2.492 159 S HA 0.054 4.524 4.470 -0.000 0.000 0.218 159 S C 1.588 176.017 174.600 -0.286 0.000 1.016 159 S CA 0.314 58.406 58.200 -0.180 0.000 0.916 159 S CB 0.880 64.017 63.200 -0.104 0.000 0.791 159 S HN 0.120 nan 8.310 nan 0.000 0.513 160 V N 0.378 119.969 119.914 -0.539 0.000 3.029 160 V HA 0.271 4.391 4.120 -0.000 0.000 0.230 160 V C 2.181 177.892 176.094 -0.638 0.000 1.254 160 V CA 0.744 62.628 62.300 -0.693 0.000 1.276 160 V CB -0.445 30.630 31.823 -1.247 0.000 1.080 160 V HN 0.381 nan 8.190 nan 0.000 0.495 161 M N 1.309 120.426 119.600 -0.805 0.000 2.067 161 M HA -0.144 4.336 4.480 -0.000 0.000 0.260 161 M C 1.995 178.162 176.300 -0.221 0.000 1.069 161 M CA 2.355 57.381 55.300 -0.458 0.000 1.117 161 M CB -0.469 31.851 32.600 -0.467 0.000 1.334 161 M HN 0.358 nan 8.290 nan 0.000 0.407 162 E N -0.485 119.591 120.200 -0.207 0.000 2.072 162 E HA -0.076 4.274 4.350 -0.000 0.000 0.191 162 E C -0.822 175.755 176.600 -0.039 0.000 0.985 162 E CA 1.554 57.942 56.400 -0.021 0.000 0.801 162 E CB -1.460 28.246 29.700 0.009 0.000 0.750 162 E HN 0.344 nan 8.360 nan 0.000 0.452 163 P HA -0.120 nan 4.420 nan 0.000 0.218 163 P C 1.421 178.681 177.300 -0.067 0.000 1.149 163 P CA 0.858 63.913 63.100 -0.075 0.000 0.817 163 P CB -0.051 31.590 31.700 -0.099 0.000 0.785 164 L N -0.181 120.986 121.223 -0.094 0.000 2.027 164 L HA -0.049 4.291 4.340 -0.000 0.000 0.206 164 L C 2.230 179.080 176.870 -0.034 0.000 1.074 164 L CA 1.822 56.620 54.840 -0.069 0.000 0.745 164 L CB -0.843 41.163 42.059 -0.089 0.000 0.898 164 L HN -0.223 nan 8.230 nan 0.000 0.433 165 R N -0.980 119.512 120.500 -0.014 0.000 2.148 165 R HA -0.074 4.266 4.340 -0.000 0.000 0.223 165 R C 2.156 178.462 176.300 0.010 0.000 1.088 165 R CA 1.171 57.280 56.100 0.015 0.000 0.985 165 R CB -0.251 30.087 30.300 0.063 0.000 0.880 165 R HN 0.568 nan 8.270 nan 0.000 0.451 166 Q N -0.238 119.565 119.800 0.006 0.000 2.311 166 Q HA -0.028 4.312 4.340 -0.000 0.000 0.203 166 Q C 1.987 177.983 176.000 -0.008 0.000 0.954 166 Q CA 0.704 56.508 55.803 0.002 0.000 0.885 166 Q CB 0.208 28.948 28.738 0.003 0.000 0.963 166 Q HN 0.210 nan 8.270 nan 0.000 0.471 167 R N 0.008 120.499 120.500 -0.015 0.000 2.128 167 R HA 0.129 4.469 4.340 -0.000 0.000 0.211 167 R C 0.175 176.465 176.300 -0.017 0.000 1.067 167 R CA 0.397 56.486 56.100 -0.017 0.000 1.010 167 R CB 0.489 30.775 30.300 -0.023 0.000 0.922 167 R HN 0.131 nan 8.270 nan 0.000 0.457 168 L N 1.957 123.169 121.223 -0.018 0.000 2.371 168 L HA 0.233 4.572 4.340 -0.000 0.000 0.262 168 L C 1.000 177.860 176.870 -0.016 0.000 1.054 168 L CA -0.350 54.478 54.840 -0.020 0.000 0.924 168 L CB 1.669 43.712 42.059 -0.026 0.000 1.295 168 L HN 0.175 nan 8.230 nan 0.000 0.441 169 T N -2.593 111.953 114.554 -0.014 0.000 3.055 169 T HA -0.029 4.321 4.350 -0.000 0.000 0.265 169 T C 1.491 176.182 174.700 -0.015 0.000 1.111 169 T CA 0.794 62.887 62.100 -0.010 0.000 1.118 169 T CB 0.298 69.160 68.868 -0.009 0.000 0.909 169 T HN 0.502 nan 8.240 nan 0.000 0.501 170 A N 0.361 123.167 122.820 -0.023 0.000 2.275 170 A HA 0.542 4.862 4.320 -0.000 0.000 0.212 170 A C 0.750 178.307 177.584 -0.044 0.000 1.201 170 A CA -0.444 51.574 52.037 -0.033 0.000 0.843 170 A CB -0.344 18.635 19.000 -0.036 0.000 0.873 170 A HN 0.476 nan 8.150 nan 0.000 0.492 171 L N 1.072 122.273 121.223 -0.036 0.000 2.360 171 L HA 0.271 4.610 4.340 -0.000 0.000 0.276 171 L C -0.140 176.716 176.870 -0.024 0.000 1.121 171 L CA 0.086 54.900 54.840 -0.044 0.000 0.845 171 L CB 0.406 42.443 42.059 -0.036 0.000 1.143 171 L HN 0.145 nan 8.230 nan 0.000 0.452 172 K N 4.051 124.419 120.400 -0.053 0.000 2.276 172 K HA 0.537 4.856 4.320 -0.000 0.000 0.283 172 K C -1.096 175.556 176.600 0.086 0.000 1.044 172 K CA -0.341 55.940 56.287 -0.010 0.000 0.944 172 K CB 1.205 33.567 32.500 -0.229 0.000 1.012 172 K HN 0.412 nan 8.250 nan 0.000 0.472 173 V N 3.256 123.307 119.914 0.229 0.000 2.686 173 V HA 0.253 4.373 4.120 -0.000 0.000 0.306 173 V C -0.812 175.347 176.094 0.108 0.000 1.065 173 V CA -1.036 61.342 62.300 0.129 0.000 0.894 173 V CB 2.080 33.946 31.823 0.071 0.000 1.004 173 V HN 0.438 nan 8.190 nan 0.000 0.424 174 V N 4.741 124.680 119.914 0.042 0.000 2.347 174 V HA 0.369 4.489 4.120 -0.000 0.000 0.280 174 V C -0.187 175.924 176.094 0.028 0.000 1.021 174 V CA -0.365 61.907 62.300 -0.048 0.000 0.847 174 V CB 1.437 33.259 31.823 -0.002 0.000 0.990 174 V HN 0.801 nan 8.190 nan 0.000 0.444 175 F N 4.979 124.846 119.950 -0.138 0.000 2.494 175 F HA 0.231 4.757 4.527 -0.000 0.000 0.351 175 F C 1.031 176.705 175.800 -0.210 0.000 1.205 175 F CA -0.700 57.225 58.000 -0.125 0.000 1.125 175 F CB 0.305 39.276 39.000 -0.048 0.000 1.268 175 F HN 0.556 nan 8.300 nan 0.000 0.593 176 E N 4.200 124.416 120.200 0.028 0.000 2.404 176 E HA -0.072 4.278 4.350 -0.000 0.000 0.261 176 E C 0.258 176.577 176.600 -0.469 0.000 1.074 176 E CA -0.052 56.190 56.400 -0.265 0.000 0.917 176 E CB 0.173 29.642 29.700 -0.384 0.000 0.965 176 E HN 0.717 nan 8.360 nan 0.000 0.433 177 H N -1.216 117.770 119.070 -0.140 0.000 2.166 177 H HA -0.219 4.337 4.556 -0.000 0.000 0.323 177 H C 0.047 175.124 175.328 -0.418 0.000 0.936 177 H CA 0.468 56.359 56.048 -0.262 0.000 1.073 177 H CB -2.621 26.963 29.762 -0.298 0.000 1.592 177 H HN 0.444 nan 8.280 nan 0.000 0.346 178 I N -1.966 118.421 120.570 -0.305 0.000 2.779 178 I HA 0.367 4.537 4.170 -0.000 0.000 0.285 178 I C 1.094 176.953 176.117 -0.430 0.000 1.134 178 I CA 0.233 61.229 61.300 -0.506 0.000 1.398 178 I CB 1.336 38.920 38.000 -0.694 0.000 1.404 178 I HN 0.535 nan 8.210 nan 0.000 0.587 179 T N -0.532 113.775 114.554 -0.413 0.000 3.130 179 T HA 0.232 4.582 4.350 -0.000 0.000 0.288 179 T C 0.347 174.930 174.700 -0.195 0.000 0.936 179 T CA 0.316 62.202 62.100 -0.357 0.000 0.897 179 T CB -0.424 68.157 68.868 -0.478 0.000 1.178 179 T HN 0.951 nan 8.240 nan 0.000 0.543 180 T N -1.329 113.111 114.554 -0.191 0.000 2.896 180 T HA 0.520 4.870 4.350 -0.000 0.000 0.297 180 T C 0.656 175.395 174.700 0.066 0.000 1.108 180 T CA -0.849 61.181 62.100 -0.117 0.000 1.004 180 T CB 2.800 71.520 68.868 -0.247 0.000 1.159 180 T HN 0.005 nan 8.240 nan 0.000 0.499 181 K N 0.616 121.215 120.400 0.332 0.000 2.097 181 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 181 K C 1.053 177.708 176.600 0.091 0.000 1.049 181 K CA 2.070 58.447 56.287 0.150 0.000 0.933 181 K CB -0.428 32.142 32.500 0.116 0.000 0.717 181 K HN 0.690 nan 8.250 nan 0.000 0.442 182 D N 0.494 120.967 120.400 0.121 0.000 2.106 182 D HA -0.203 4.437 4.640 -0.000 0.000 0.191 182 D C 1.803 178.161 176.300 0.098 0.000 0.997 182 D CA 1.850 55.908 54.000 0.097 0.000 0.834 182 D CB -0.143 40.708 40.800 0.085 0.000 0.956 182 D HN 0.377 nan 8.370 nan 0.000 0.448 183 A N 0.547 123.376 122.820 0.016 0.000 1.929 183 A HA 0.109 4.429 4.320 -0.000 0.000 0.216 183 A C 2.228 179.775 177.584 -0.062 0.000 1.176 183 A CA 1.719 53.722 52.037 -0.057 0.000 0.628 183 A CB -0.804 17.866 19.000 -0.549 0.000 0.816 183 A HN 0.235 nan 8.150 nan 0.000 0.444 184 A N 0.314 123.078 122.820 -0.092 0.000 1.877 184 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 184 A C 1.756 179.267 177.584 -0.122 0.000 1.186 184 A CA 1.896 53.859 52.037 -0.125 0.000 0.620 184 A CB -0.554 18.385 19.000 -0.102 0.000 0.822 184 A HN 0.440 nan 8.150 nan 0.000 0.443 185 D N -1.807 118.566 120.400 -0.045 0.000 2.144 185 D HA -0.122 4.518 4.640 -0.000 0.000 0.200 185 D C 1.682 177.975 176.300 -0.011 0.000 0.978 185 D CA 1.377 55.350 54.000 -0.045 0.000 0.833 185 D CB -0.495 40.309 40.800 0.006 0.000 0.961 185 D HN 0.586 nan 8.370 nan 0.000 0.470 186 Y N 1.462 121.745 120.300 -0.028 0.000 2.181 186 Y HA -0.216 4.334 4.550 -0.000 0.000 0.288 186 Y C 2.147 178.052 175.900 0.008 0.000 1.146 186 Y CA 1.208 59.323 58.100 0.024 0.000 1.164 186 Y CB -0.221 38.308 38.460 0.115 0.000 0.982 186 Y HN -0.202 nan 8.280 nan 0.000 0.515 187 V N 0.598 120.520 119.914 0.013 0.000 2.407 187 V HA -0.216 3.904 4.120 -0.000 0.000 0.245 187 V C 2.500 178.439 176.094 -0.258 0.000 1.041 187 V CA 1.985 64.243 62.300 -0.069 0.000 1.040 187 V CB -0.666 31.146 31.823 -0.020 0.000 0.671 187 V HN 0.306 nan 8.190 nan 0.000 0.455 188 R N 0.310 120.530 120.500 -0.467 0.000 2.103 188 R HA -0.197 4.143 4.340 -0.000 0.000 0.242 188 R C 1.389 177.513 176.300 -0.293 0.000 1.142 188 R CA 1.981 57.651 56.100 -0.716 0.000 0.960 188 R CB -0.199 29.768 30.300 -0.555 0.000 0.858 188 R HN 0.476 nan 8.270 nan 0.000 0.439 189 D N -0.397 119.881 120.400 -0.203 0.000 2.328 189 D HA 0.098 4.738 4.640 -0.000 0.000 0.221 189 D C 0.453 176.666 176.300 -0.145 0.000 1.072 189 D CA 0.346 54.266 54.000 -0.133 0.000 0.850 189 D CB 0.415 41.146 40.800 -0.115 0.000 0.922 189 D HN 0.329 nan 8.370 nan 0.000 0.516 190 G N 0.582 109.290 108.800 -0.154 0.000 2.543 190 G HA2 0.284 4.244 3.960 -0.000 0.000 0.290 190 G HA3 0.284 4.244 3.960 -0.000 0.000 0.290 190 G C 0.504 175.395 174.900 -0.016 0.000 1.310 190 G CA -0.493 44.519 45.100 -0.147 0.000 1.025 190 G HN 0.175 nan 8.290 nan 0.000 0.502 191 N N -1.824 116.871 118.700 -0.009 0.000 2.495 191 N HA 0.179 4.919 4.740 -0.000 0.000 0.294 191 N C 0.754 176.310 175.510 0.077 0.000 1.276 191 N CA -0.409 52.660 53.050 0.031 0.000 0.973 191 N CB 0.362 38.857 38.487 0.013 0.000 1.143 191 N HN 0.406 nan 8.380 nan 0.000 0.589 192 E N -0.869 119.373 120.200 0.071 0.000 2.338 192 E HA -0.022 4.327 4.350 -0.000 0.000 0.197 192 E C 0.868 177.579 176.600 0.185 0.000 1.007 192 E CA 0.943 57.403 56.400 0.100 0.000 0.849 192 E CB -0.259 29.466 29.700 0.041 0.000 0.774 192 E HN 0.489 nan 8.360 nan 0.000 0.506 193 R N 0.112 120.701 120.500 0.149 0.000 2.334 193 R HA 0.235 4.575 4.340 -0.000 0.000 0.220 193 R C -0.390 176.107 176.300 0.329 0.000 0.917 193 R CA -0.170 56.041 56.100 0.184 0.000 1.073 193 R CB 0.209 30.544 30.300 0.059 0.000 1.056 193 R HN 0.044 nan 8.270 nan 0.000 0.506 194 L N 0.057 121.440 121.223 0.268 0.000 2.381 194 L HA 0.691 5.031 4.340 -0.000 0.000 0.274 194 L C -1.104 175.727 176.870 -0.065 0.000 0.988 194 L CA -0.609 54.303 54.840 0.121 0.000 0.824 194 L CB 1.729 43.831 42.059 0.072 0.000 1.263 194 L HN 0.008 nan 8.230 nan 0.000 0.410 195 A N 3.542 126.154 122.820 -0.348 0.000 2.524 195 A HA 1.063 5.383 4.320 -0.000 0.000 0.289 195 A C -1.512 175.845 177.584 -0.378 0.000 1.248 195 A CA -0.140 51.585 52.037 -0.521 0.000 0.712 195 A CB 1.532 19.818 19.000 -1.190 0.000 1.312 195 A HN 1.428 nan 8.150 nan 0.000 0.441 196 A N -0.420 122.076 122.820 -0.541 0.000 2.574 196 A HA 0.802 5.122 4.320 -0.000 0.000 0.297 196 A C -0.293 176.886 177.584 -0.675 0.000 1.062 196 A CA 0.199 51.980 52.037 -0.427 0.000 0.686 196 A CB 0.967 19.823 19.000 -0.240 0.000 1.285 196 A HN 2.025 nan 8.150 nan 0.000 0.403 197 T N -0.625 113.678 114.554 -0.419 0.000 2.929 197 T HA 0.814 5.163 4.350 -0.000 0.000 0.284 197 T C -0.305 174.364 174.700 -0.051 0.000 1.014 197 T CA -0.521 61.435 62.100 -0.239 0.000 1.051 197 T CB 0.811 69.663 68.868 -0.025 0.000 1.028 197 T HN 0.556 nan 8.240 nan 0.000 0.485 198 I N 2.138 122.795 120.570 0.144 0.000 2.569 198 I HA 0.344 4.514 4.170 -0.000 0.000 0.290 198 I C 0.693 177.069 176.117 0.431 0.000 1.088 198 I CA -1.075 60.367 61.300 0.238 0.000 1.047 198 I CB 2.593 40.745 38.000 0.254 0.000 1.237 198 I HN 0.936 nan 8.210 nan 0.000 0.421 199 T N 1.870 116.624 114.554 0.333 0.000 2.828 199 T HA 0.296 4.645 4.350 -0.000 0.000 0.290 199 T C -1.814 172.974 174.700 0.146 0.000 1.019 199 T CA -1.481 60.779 62.100 0.267 0.000 1.031 199 T CB 1.208 70.165 68.868 0.148 0.000 1.001 199 T HN 0.354 nan 8.240 nan 0.000 0.531 200 P HA -0.143 nan 4.420 nan 0.000 0.217 200 P C 1.821 178.996 177.300 -0.208 0.000 1.151 200 P CA 1.088 63.923 63.100 -0.441 0.000 0.828 200 P CB -0.049 31.293 31.700 -0.598 0.000 0.788 201 Q N 0.144 119.778 119.800 -0.277 0.000 2.124 201 Q HA -0.206 4.133 4.340 -0.000 0.000 0.202 201 Q C 1.598 177.517 176.000 -0.135 0.000 0.977 201 Q CA 1.789 57.508 55.803 -0.141 0.000 0.850 201 Q CB -1.681 26.888 28.738 -0.282 0.000 0.901 201 Q HN 0.408 nan 8.270 nan 0.000 0.429 202 H N 0.276 119.341 119.070 -0.008 0.000 2.529 202 H HA 0.167 4.723 4.556 -0.000 0.000 0.277 202 H C 1.928 177.255 175.328 -0.001 0.000 0.999 202 H CA 0.851 56.908 56.048 0.016 0.000 1.256 202 H CB 0.235 29.992 29.762 -0.008 0.000 1.402 202 H HN 0.116 nan 8.280 nan 0.000 0.566 203 L N -0.694 120.557 121.223 0.046 0.000 2.202 203 L HA -0.013 4.327 4.340 -0.000 0.000 0.205 203 L C 1.885 178.680 176.870 -0.126 0.000 1.083 203 L CA 0.763 55.586 54.840 -0.029 0.000 0.790 203 L CB -0.081 41.960 42.059 -0.031 0.000 0.942 203 L HN 0.318 nan 8.230 nan 0.000 0.452 204 M N -1.427 118.012 119.600 -0.268 0.000 2.334 204 M HA 0.078 4.558 4.480 -0.000 0.000 0.266 204 M C 0.023 175.918 176.300 -0.676 0.000 1.082 204 M CA 1.265 56.222 55.300 -0.572 0.000 1.141 204 M CB 0.250 32.253 32.600 -0.995 0.000 1.380 204 M HN -0.034 nan 8.290 nan 0.000 0.440 205 F N -0.078 119.814 119.950 -0.097 0.000 2.611 205 F HA 0.369 4.896 4.527 -0.000 0.000 0.324 205 F C 0.012 175.895 175.800 0.139 0.000 1.061 205 F CA -1.379 56.535 58.000 -0.143 0.000 0.954 205 F CB 1.276 40.176 39.000 -0.166 0.000 1.301 205 F HN 0.039 nan 8.300 nan 0.000 0.482 206 N N -0.966 118.110 118.700 0.627 0.000 2.966 206 N HA 0.373 5.113 4.740 -0.000 0.000 0.314 206 N C 0.414 176.124 175.510 0.333 0.000 1.397 206 N CA -1.050 52.233 53.050 0.388 0.000 0.776 206 N CB 0.859 39.513 38.487 0.277 0.000 1.576 206 N HN 0.578 nan 8.380 nan 0.000 0.592 207 R N -0.436 120.200 120.500 0.226 0.000 2.127 207 R HA -0.120 4.220 4.340 -0.000 0.000 0.238 207 R C 0.441 176.798 176.300 0.095 0.000 1.134 207 R CA 1.555 57.766 56.100 0.186 0.000 0.975 207 R CB -0.940 29.480 30.300 0.201 0.000 0.865 207 R HN 0.457 nan 8.270 nan 0.000 0.447 208 N N 1.084 119.792 118.700 0.014 0.000 2.137 208 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 208 N C 1.436 176.866 175.510 -0.134 0.000 1.017 208 N CA 1.757 54.750 53.050 -0.095 0.000 0.859 208 N CB -0.522 37.854 38.487 -0.184 0.000 1.002 208 N HN 0.548 nan 8.380 nan 0.000 0.428 209 H N -0.822 118.254 119.070 0.011 0.000 2.456 209 H HA 0.041 4.596 4.556 -0.000 0.000 0.296 209 H C 1.901 177.153 175.328 -0.126 0.000 1.079 209 H CA 1.111 57.102 56.048 -0.095 0.000 1.322 209 H CB 0.009 29.642 29.762 -0.215 0.000 1.388 209 H HN 0.195 nan 8.280 nan 0.000 0.538 210 M N -0.262 119.368 119.600 0.051 0.000 2.514 210 M HA 0.064 4.544 4.480 -0.000 0.000 0.258 210 M C 0.440 176.761 176.300 0.034 0.000 1.119 210 M CA 1.158 56.484 55.300 0.043 0.000 1.111 210 M CB 0.569 33.230 32.600 0.103 0.000 1.390 210 M HN 0.258 nan 8.290 nan 0.000 0.475 211 L N -1.570 119.666 121.223 0.023 0.000 3.076 211 L HA 0.275 4.615 4.340 -0.000 0.000 0.271 211 L C -0.003 176.862 176.870 -0.008 0.000 1.152 211 L CA -0.428 54.422 54.840 0.017 0.000 0.996 211 L CB 1.121 43.204 42.059 0.041 0.000 1.453 211 L HN -0.201 nan 8.230 nan 0.000 0.571 212 V N 1.497 121.394 119.914 -0.028 0.000 2.498 212 V HA 0.422 4.542 4.120 -0.000 0.000 0.279 212 V C 1.302 177.379 176.094 -0.029 0.000 1.048 212 V CA 0.488 62.766 62.300 -0.037 0.000 0.967 212 V CB 0.706 32.492 31.823 -0.062 0.000 0.988 212 V HN 0.541 nan 8.190 nan 0.000 0.473 213 G N 3.472 112.259 108.800 -0.022 0.000 2.203 213 G HA2 0.138 4.098 3.960 -0.000 0.000 0.263 213 G HA3 0.138 4.098 3.960 -0.000 0.000 0.263 213 G C 0.588 175.480 174.900 -0.013 0.000 1.012 213 G CA 0.271 45.361 45.100 -0.016 0.000 0.749 213 G HN 2.121 nan 8.290 nan 0.000 0.512 214 G N -2.977 105.816 108.800 -0.013 0.000 2.312 214 G HA2 0.446 4.406 3.960 -0.000 0.000 0.347 214 G HA3 0.446 4.406 3.960 -0.000 0.000 0.347 214 G C -0.748 174.145 174.900 -0.012 0.000 1.564 214 G CA 0.123 45.216 45.100 -0.012 0.000 0.981 214 G HN 1.642 nan 8.290 nan 0.000 0.678 215 V N 1.423 121.327 119.914 -0.017 0.000 2.406 215 V HA 0.715 4.835 4.120 -0.000 0.000 0.272 215 V C 0.439 176.518 176.094 -0.025 0.000 1.043 215 V CA -0.627 61.660 62.300 -0.021 0.000 0.915 215 V CB 0.696 32.497 31.823 -0.037 0.000 0.988 215 V HN 0.653 nan 8.190 nan 0.000 0.466 216 R N 8.208 128.702 120.500 -0.011 0.000 2.423 216 R HA 0.346 4.685 4.340 -0.000 0.000 0.293 216 R C -1.831 174.468 176.300 -0.002 0.000 1.196 216 R CA -1.635 54.463 56.100 -0.002 0.000 1.262 216 R CB 1.131 31.433 30.300 0.004 0.000 1.116 216 R HN 0.604 nan 8.270 nan 0.000 0.566 217 P HA -0.172 nan 4.420 nan 0.000 0.222 217 P C 0.485 177.739 177.300 -0.077 0.000 1.147 217 P CA 1.167 64.196 63.100 -0.118 0.000 0.790 217 P CB 0.251 31.794 31.700 -0.262 0.000 0.780 218 H N -0.451 118.678 119.070 0.098 0.000 2.521 218 H HA 0.099 4.655 4.556 -0.000 0.000 0.286 218 H C 1.873 177.296 175.328 0.157 0.000 1.034 218 H CA 0.770 56.897 56.048 0.132 0.000 1.278 218 H CB -0.292 29.541 29.762 0.118 0.000 1.386 218 H HN 0.237 nan 8.280 nan 0.000 0.567 219 L N -0.136 121.204 121.223 0.195 0.000 2.567 219 L HA 0.005 4.345 4.340 -0.000 0.000 0.225 219 L C 0.383 177.324 176.870 0.118 0.000 1.119 219 L CA -0.172 54.754 54.840 0.144 0.000 0.871 219 L CB -0.130 41.955 42.059 0.043 0.000 1.036 219 L HN 0.096 nan 8.230 nan 0.000 0.459 220 Y N 2.446 122.751 120.300 0.009 0.000 2.480 220 Y HA 0.276 4.826 4.550 -0.000 0.000 0.341 220 Y C 0.269 176.162 175.900 -0.012 0.000 1.031 220 Y CA -1.317 56.773 58.100 -0.016 0.000 1.295 220 Y CB 0.247 38.678 38.460 -0.049 0.000 1.162 220 Y HN 0.219 nan 8.280 nan 0.000 0.523 221 C N 5.198 124.194 119.300 -0.507 0.000 3.323 221 C HA 0.800 5.260 4.460 -0.000 0.000 0.324 221 C C -1.338 173.357 174.990 -0.491 0.000 1.428 221 C CA -1.616 57.137 59.018 -0.442 0.000 1.368 221 C CB 0.995 28.617 27.740 -0.196 0.000 1.731 221 C HN 0.781 nan 8.230 nan 0.000 0.455 222 L N 1.329 122.369 121.223 -0.305 0.000 2.346 222 L HA 0.596 4.936 4.340 -0.000 0.000 0.276 222 L C -2.412 174.259 176.870 -0.333 0.000 1.006 222 L CA -1.713 52.998 54.840 -0.215 0.000 0.817 222 L CB 1.937 43.965 42.059 -0.052 0.000 1.272 222 L HN 0.472 nan 8.230 nan 0.000 0.421 223 P HA 0.142 nan 4.420 nan 0.000 0.272 223 P C -0.196 177.016 177.300 -0.147 0.000 1.223 223 P CA -0.308 62.620 63.100 -0.287 0.000 0.784 223 P CB 0.789 32.272 31.700 -0.362 0.000 0.923 224 I N 2.246 122.714 120.570 -0.170 0.000 2.752 224 I HA -0.058 4.112 4.170 -0.000 0.000 0.287 224 I C 0.275 176.432 176.117 0.067 0.000 1.188 224 I CA -0.049 61.174 61.300 -0.128 0.000 1.427 224 I CB 0.217 38.032 38.000 -0.307 0.000 1.365 224 I HN 0.172 nan 8.210 nan 0.000 0.585 225 L N 7.993 129.307 121.223 0.152 0.000 2.559 225 L HA -0.013 4.326 4.340 -0.000 0.000 0.282 225 L C 0.325 177.388 176.870 0.322 0.000 1.232 225 L CA 0.451 55.440 54.840 0.248 0.000 0.885 225 L CB -0.191 41.983 42.059 0.192 0.000 1.131 225 L HN 0.579 nan 8.230 nan 0.000 0.498 226 K N 3.153 123.731 120.400 0.297 0.000 2.393 226 K HA 0.461 4.781 4.320 -0.000 0.000 0.241 226 K C -0.343 176.421 176.600 0.273 0.000 1.055 226 K CA -0.938 55.535 56.287 0.309 0.000 0.951 226 K CB 0.858 33.437 32.500 0.132 0.000 1.285 226 K HN 0.496 nan 8.250 nan 0.000 0.500 227 R N 0.398 121.060 120.500 0.269 0.000 2.738 227 R HA 0.085 4.425 4.340 -0.000 0.000 0.268 227 R C 0.974 177.365 176.300 0.152 0.000 1.062 227 R CA -0.216 55.975 56.100 0.152 0.000 1.158 227 R CB 0.178 30.514 30.300 0.060 0.000 1.046 227 R HN 0.622 nan 8.270 nan 0.000 0.493 228 N N 1.683 120.429 118.700 0.078 0.000 2.137 228 N HA -0.216 4.524 4.740 -0.000 0.000 0.190 228 N C 1.701 177.219 175.510 0.013 0.000 1.017 228 N CA 1.960 55.050 53.050 0.067 0.000 0.859 228 N CB -0.172 38.342 38.487 0.045 0.000 1.002 228 N HN 0.802 nan 8.380 nan 0.000 0.428 229 I N -1.633 118.892 120.570 -0.075 0.000 2.423 229 I HA -0.226 3.944 4.170 -0.000 0.000 0.254 229 I C 1.844 177.847 176.117 -0.189 0.000 1.151 229 I CA 1.360 62.561 61.300 -0.165 0.000 1.421 229 I CB -0.580 37.262 38.000 -0.263 0.000 1.079 229 I HN 0.115 nan 8.210 nan 0.000 0.431 230 H N 0.828 119.911 119.070 0.022 0.000 2.355 230 H HA -0.080 4.476 4.556 -0.000 0.000 0.303 230 H C 2.166 177.504 175.328 0.017 0.000 1.061 230 H CA 1.680 57.738 56.048 0.017 0.000 1.368 230 H CB -0.389 29.393 29.762 0.035 0.000 1.412 230 H HN 0.533 nan 8.280 nan 0.000 0.523 231 Q N 0.761 120.660 119.800 0.165 0.000 2.096 231 Q HA -0.210 4.130 4.340 -0.000 0.000 0.208 231 Q C 1.966 177.990 176.000 0.041 0.000 0.993 231 Q CA 1.557 57.425 55.803 0.109 0.000 0.862 231 Q CB 0.257 29.072 28.738 0.129 0.000 0.915 231 Q HN 0.322 nan 8.270 nan 0.000 0.416 232 Q N -0.260 119.553 119.800 0.021 0.000 2.079 232 Q HA -0.078 4.262 4.340 -0.000 0.000 0.200 232 Q C 1.979 177.961 176.000 -0.030 0.000 0.974 232 Q CA 1.483 57.279 55.803 -0.013 0.000 0.840 232 Q CB -0.590 28.135 28.738 -0.021 0.000 0.898 232 Q HN 0.503 nan 8.270 nan 0.000 0.430 233 A N 0.523 123.328 122.820 -0.024 0.000 1.972 233 A HA -0.130 4.190 4.320 -0.000 0.000 0.219 233 A C 2.208 179.764 177.584 -0.047 0.000 1.169 233 A CA 1.080 53.096 52.037 -0.035 0.000 0.635 233 A CB -0.592 18.397 19.000 -0.017 0.000 0.810 233 A HN 0.321 nan 8.150 nan 0.000 0.446 234 L N -1.468 119.737 121.223 -0.031 0.000 2.068 234 L HA -0.111 4.229 4.340 -0.000 0.000 0.204 234 L C 2.837 179.655 176.870 -0.087 0.000 1.076 234 L CA 1.177 55.987 54.840 -0.049 0.000 0.753 234 L CB -0.457 41.593 42.059 -0.015 0.000 0.910 234 L HN 0.311 nan 8.230 nan 0.000 0.439 235 R N 0.241 120.686 120.500 -0.091 0.000 2.083 235 R HA -0.186 4.154 4.340 -0.000 0.000 0.237 235 R C 2.173 178.379 176.300 -0.157 0.000 1.137 235 R CA 1.570 57.579 56.100 -0.151 0.000 0.951 235 R CB -0.329 29.900 30.300 -0.118 0.000 0.851 235 R HN 0.408 nan 8.270 nan 0.000 0.434 236 E N 0.507 120.646 120.200 -0.102 0.000 2.118 236 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 236 E C 1.925 178.472 176.600 -0.088 0.000 0.992 236 E CA 1.007 57.356 56.400 -0.085 0.000 0.804 236 E CB -0.095 29.567 29.700 -0.062 0.000 0.741 236 E HN 0.127 nan 8.360 nan 0.000 0.458 237 L N 0.753 121.918 121.223 -0.097 0.000 2.027 237 L HA -0.151 4.189 4.340 -0.000 0.000 0.206 237 L C 2.437 179.284 176.870 -0.037 0.000 1.074 237 L CA 1.417 56.204 54.840 -0.089 0.000 0.745 237 L CB -0.443 41.545 42.059 -0.118 0.000 0.898 237 L HN 0.112 nan 8.230 nan 0.000 0.433 238 V N -2.303 117.549 119.914 -0.102 0.000 2.358 238 V HA -0.107 4.013 4.120 -0.000 0.000 0.246 238 V C 2.496 178.520 176.094 -0.118 0.000 1.047 238 V CA 1.435 63.657 62.300 -0.130 0.000 1.035 238 V CB -1.921 29.613 31.823 -0.482 0.000 0.658 238 V HN 0.412 nan 8.190 nan 0.000 0.452 239 A N 1.609 124.307 122.820 -0.204 0.000 2.019 239 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 239 A C 2.554 180.161 177.584 0.038 0.000 1.164 239 A CA 2.212 54.210 52.037 -0.065 0.000 0.644 239 A CB -0.979 17.965 19.000 -0.094 0.000 0.805 239 A HN 0.992 nan 8.150 nan 0.000 0.449 240 S N -1.544 114.142 115.700 -0.024 0.000 2.442 240 S HA 0.230 4.700 4.470 -0.000 0.000 0.236 240 S C 1.635 176.104 174.600 -0.218 0.000 1.007 240 S CA 1.434 59.612 58.200 -0.037 0.000 0.965 240 S CB -0.595 62.604 63.200 -0.003 0.000 0.773 240 S HN 1.965 nan 8.310 nan 0.000 0.504 241 G N 0.197 108.769 108.800 -0.381 0.000 2.175 241 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.244 241 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.244 241 G C -0.055 174.740 174.900 -0.175 0.000 0.982 241 G CA -0.076 44.562 45.100 -0.770 0.000 0.641 241 G HN 0.676 nan 8.290 nan 0.000 0.527 242 F N 2.638 122.509 119.950 -0.132 0.000 2.579 242 F HA 0.225 4.751 4.527 -0.000 0.000 0.397 242 F C 1.337 177.146 175.800 0.015 0.000 1.027 242 F CA 0.632 58.606 58.000 -0.044 0.000 1.217 242 F CB 0.634 39.612 39.000 -0.036 0.000 0.986 242 F HN 0.246 nan 8.300 nan 0.000 0.551 243 N N 4.925 123.202 118.700 -0.705 0.000 2.230 243 N HA 0.024 4.764 4.740 -0.000 0.000 0.202 243 N C 0.328 175.600 175.510 -0.397 0.000 1.119 243 N CA 0.260 53.080 53.050 -0.383 0.000 0.851 243 N CB -0.076 38.275 38.487 -0.227 0.000 0.990 243 N HN 0.710 nan 8.380 nan 0.000 0.497 244 R N 0.129 120.153 120.500 -0.794 0.000 2.633 244 R HA 0.299 4.639 4.340 -0.000 0.000 0.348 244 R C -0.817 175.420 176.300 -0.106 0.000 1.100 244 R CA -0.180 55.721 56.100 -0.332 0.000 1.068 244 R CB 0.968 31.078 30.300 -0.316 0.000 1.351 244 R HN 0.024 nan 8.270 nan 0.000 0.575 245 V N 1.439 121.367 119.914 0.023 0.000 2.680 245 V HA 0.678 4.798 4.120 -0.000 0.000 0.309 245 V C -1.339 174.775 176.094 0.034 0.000 1.052 245 V CA -0.726 61.563 62.300 -0.018 0.000 0.908 245 V CB 1.451 33.434 31.823 0.267 0.000 1.001 245 V HN 0.244 nan 8.190 nan 0.000 0.431 246 F N 3.406 123.262 119.950 -0.157 0.000 2.711 246 F HA 0.586 5.112 4.527 -0.000 0.000 0.313 246 F C -0.872 174.364 175.800 -0.940 0.000 1.141 246 F CA -1.398 56.194 58.000 -0.679 0.000 0.941 246 F CB 1.469 40.194 39.000 -0.459 0.000 1.349 246 F HN 0.476 nan 8.300 nan 0.000 0.464 247 L N 1.826 122.427 121.223 -1.037 0.000 2.534 247 L HA 0.571 4.911 4.340 -0.000 0.000 0.271 247 L C -0.038 176.892 176.870 0.101 0.000 1.178 247 L CA 0.454 54.934 54.840 -0.602 0.000 0.907 247 L CB -0.020 41.762 42.059 -0.462 0.000 1.164 247 L HN 0.954 nan 8.230 nan 0.000 0.482 248 G N 1.802 110.714 108.800 0.186 0.000 2.744 248 G HA2 0.322 4.282 3.960 -0.000 0.000 0.286 248 G HA3 0.322 4.282 3.960 -0.000 0.000 0.286 248 G C 0.526 175.568 174.900 0.236 0.000 1.497 248 G CA 0.236 45.481 45.100 0.241 0.000 1.070 248 G HN 0.704 nan 8.290 nan 0.000 0.539 249 T N -0.425 114.234 114.554 0.175 0.000 2.904 249 T HA -0.021 4.329 4.350 -0.000 0.000 0.267 249 T C 1.143 175.873 174.700 0.051 0.000 1.059 249 T CA 1.118 63.304 62.100 0.143 0.000 1.137 249 T CB -0.177 68.721 68.868 0.050 0.000 0.879 249 T HN 0.636 nan 8.240 nan 0.000 0.467 250 D N 1.138 121.561 120.400 0.038 0.000 2.701 250 D HA -0.167 4.473 4.640 -0.000 0.000 0.235 250 D C -0.213 176.196 176.300 0.181 0.000 1.155 250 D CA 0.641 54.686 54.000 0.075 0.000 0.649 250 D CB -1.672 39.074 40.800 -0.090 0.000 1.050 250 D HN 0.564 nan 8.370 nan 0.000 0.425 251 S N -0.279 115.518 115.700 0.160 0.000 2.525 251 S HA 0.502 4.972 4.470 -0.000 0.000 0.285 251 S C 0.114 174.908 174.600 0.324 0.000 1.283 251 S CA 0.369 58.675 58.200 0.177 0.000 1.072 251 S CB 0.538 63.813 63.200 0.125 0.000 0.867 251 S HN 0.699 nan 8.310 nan 0.000 0.492 252 A N 6.942 129.932 122.820 0.284 0.000 3.158 252 A HA 0.498 4.818 4.320 -0.000 0.000 0.302 252 A C -2.964 174.650 177.584 0.050 0.000 1.162 252 A CA -1.155 50.983 52.037 0.170 0.000 0.824 252 A CB 0.863 19.932 19.000 0.115 0.000 1.322 252 A HN 0.629 nan 8.150 nan 0.000 0.510 253 P HA 0.359 nan 4.420 nan 0.000 0.280 253 P C -0.952 176.093 177.300 -0.425 0.000 1.244 253 P CA 0.460 63.457 63.100 -0.172 0.000 0.784 253 P CB 0.711 32.147 31.700 -0.440 0.000 0.913 254 H N 0.587 119.642 119.070 -0.025 0.000 2.717 254 H HA 0.416 4.972 4.556 -0.000 0.000 0.366 254 H C 0.098 175.393 175.328 -0.054 0.000 1.132 254 H CA -0.801 55.220 56.048 -0.045 0.000 1.180 254 H CB 2.305 32.049 29.762 -0.029 0.000 1.678 254 H HN 0.511 nan 8.280 nan 0.000 0.537 255 A N 2.080 124.910 122.820 0.016 0.000 2.586 255 A HA -0.073 4.247 4.320 -0.000 0.000 0.231 255 A C 1.797 179.386 177.584 0.009 0.000 1.055 255 A CA 0.314 52.352 52.037 0.002 0.000 0.756 255 A CB 0.172 19.165 19.000 -0.012 0.000 0.988 255 A HN 0.954 nan 8.150 nan 0.000 0.509 256 R N 0.560 121.129 120.500 0.115 0.000 2.083 256 R HA -0.205 4.135 4.340 -0.000 0.000 0.237 256 R C 2.045 178.410 176.300 0.109 0.000 1.137 256 R CA 2.145 58.342 56.100 0.161 0.000 0.951 256 R CB -0.469 29.934 30.300 0.172 0.000 0.851 256 R HN 1.045 nan 8.270 nan 0.000 0.434 257 H N -0.360 118.745 119.070 0.059 0.000 2.489 257 H HA -0.029 4.527 4.556 -0.000 0.000 0.293 257 H C 1.119 176.456 175.328 0.016 0.000 1.066 257 H CA 0.898 56.965 56.048 0.032 0.000 1.305 257 H CB -0.149 29.627 29.762 0.024 0.000 1.386 257 H HN 0.165 nan 8.280 nan 0.000 0.551 258 R N 0.673 120.914 120.500 -0.432 0.000 2.240 258 R HA 0.089 4.429 4.340 -0.000 0.000 0.203 258 R C 1.763 177.962 176.300 -0.168 0.000 1.011 258 R CA 0.116 56.046 56.100 -0.284 0.000 1.007 258 R CB 0.196 30.319 30.300 -0.295 0.000 0.911 258 R HN 0.284 nan 8.270 nan 0.000 0.468 259 K N 0.986 121.322 120.400 -0.108 0.000 2.168 259 K HA 0.055 4.375 4.320 -0.000 0.000 0.201 259 K C 0.600 177.091 176.600 -0.180 0.000 1.049 259 K CA 0.669 56.878 56.287 -0.129 0.000 0.974 259 K CB 0.361 32.816 32.500 -0.076 0.000 0.792 259 K HN 0.217 nan 8.250 nan 0.000 0.463 260 E N 2.221 122.355 120.200 -0.109 0.000 2.364 260 E HA 0.050 4.400 4.350 -0.000 0.000 0.270 260 E C -0.223 176.349 176.600 -0.046 0.000 1.398 260 E CA -0.324 56.027 56.400 -0.081 0.000 1.721 260 E CB 0.362 30.062 29.700 -0.001 0.000 1.525 260 E HN 0.151 nan 8.360 nan 0.000 0.446 261 S N -0.928 114.727 115.700 -0.074 0.000 2.798 261 S HA 0.242 4.712 4.470 -0.000 0.000 0.312 261 S C 1.265 175.822 174.600 -0.072 0.000 1.122 261 S CA -0.388 57.781 58.200 -0.053 0.000 0.949 261 S CB 1.374 64.543 63.200 -0.051 0.000 1.235 261 S HN 0.149 nan 8.310 nan 0.000 0.552 262 S N -1.332 114.334 115.700 -0.057 0.000 2.515 262 S HA 0.045 4.515 4.470 -0.000 0.000 0.231 262 S C 0.695 175.243 174.600 -0.087 0.000 0.987 262 S CA 0.255 58.418 58.200 -0.063 0.000 0.936 262 S CB -1.007 62.168 63.200 -0.043 0.000 0.766 262 S HN 0.979 nan 8.310 nan 0.000 0.528 263 C N 2.205 121.444 119.300 -0.101 0.000 3.296 263 C HA 0.666 5.126 4.460 -0.000 0.000 0.317 263 C C 0.612 175.510 174.990 -0.154 0.000 1.040 263 C CA -0.696 58.245 59.018 -0.128 0.000 1.352 263 C CB -0.407 27.279 27.740 -0.091 0.000 1.797 263 C HN 0.561 nan 8.230 nan 0.000 0.552 264 G N 3.415 112.086 108.800 -0.215 0.000 2.378 264 G HA2 0.413 4.373 3.960 -0.000 0.000 0.255 264 G HA3 0.413 4.373 3.960 -0.000 0.000 0.255 264 G C 0.413 175.211 174.900 -0.170 0.000 1.270 264 G CA -0.006 44.967 45.100 -0.212 0.000 0.876 264 G HN 0.984 nan 8.290 nan 0.000 0.521 265 C N 1.573 120.757 119.300 -0.193 0.000 2.657 265 C HA 0.441 4.901 4.460 -0.000 0.000 0.420 265 C C 1.376 176.311 174.990 -0.090 0.000 1.323 265 C CA -0.321 58.528 59.018 -0.283 0.000 1.894 265 C CB -0.467 26.791 27.740 -0.803 0.000 2.681 265 C HN 0.904 nan 8.230 nan 0.000 0.613 266 A N 2.654 125.472 122.820 -0.004 0.000 2.366 266 A HA 0.691 5.011 4.320 -0.000 0.000 0.272 266 A C 0.525 178.121 177.584 0.020 0.000 1.135 266 A CA 0.498 52.504 52.037 -0.051 0.000 0.804 266 A CB -0.142 18.715 19.000 -0.239 0.000 1.064 266 A HN 2.067 nan 8.150 nan 0.000 0.499 267 G N 0.261 109.097 108.800 0.059 0.000 2.462 267 G HA2 0.315 4.275 3.960 -0.000 0.000 0.424 267 G HA3 0.315 4.275 3.960 -0.000 0.000 0.424 267 G C -0.815 174.198 174.900 0.188 0.000 1.573 267 G CA -0.505 44.683 45.100 0.147 0.000 0.913 267 G HN 1.143 nan 8.290 nan 0.000 0.672 268 C N 2.012 121.375 119.300 0.104 0.000 2.330 268 C HA 0.591 5.051 4.460 -0.000 0.000 0.344 268 C C 0.468 175.562 174.990 0.173 0.000 1.273 268 C CA -0.554 58.533 59.018 0.115 0.000 1.879 268 C CB 0.379 28.037 27.740 -0.137 0.000 2.376 268 C HN 0.662 nan 8.230 nan 0.000 0.534 269 F N 5.459 125.459 119.950 0.083 0.000 2.515 269 F HA 0.259 4.786 4.527 -0.000 0.000 0.353 269 F C 1.026 176.869 175.800 0.071 0.000 1.213 269 F CA -0.873 57.154 58.000 0.046 0.000 1.194 269 F CB -0.184 38.827 39.000 0.019 0.000 1.488 269 F HN 0.719 nan 8.300 nan 0.000 0.619 270 N N 2.939 121.507 118.700 -0.220 0.000 2.205 270 N HA 0.097 4.837 4.740 -0.000 0.000 0.201 270 N C 1.537 176.906 175.510 -0.235 0.000 1.128 270 N CA 0.589 53.521 53.050 -0.197 0.000 0.867 270 N CB -0.448 37.799 38.487 -0.401 0.000 0.996 270 N HN 0.348 nan 8.380 nan 0.000 0.503 271 A N 1.887 124.464 122.820 -0.406 0.000 1.903 271 A HA -0.099 4.221 4.320 -0.000 0.000 0.219 271 A C -0.133 177.393 177.584 -0.098 0.000 1.191 271 A CA 1.643 53.560 52.037 -0.201 0.000 0.638 271 A CB -1.651 17.264 19.000 -0.143 0.000 0.823 271 A HN 0.336 nan 8.150 nan 0.000 0.451 272 P HA -0.066 nan 4.420 nan 0.000 0.220 272 P C 1.097 178.429 177.300 0.054 0.000 1.148 272 P CA 1.981 65.056 63.100 -0.043 0.000 0.803 272 P CB -0.100 31.469 31.700 -0.218 0.000 0.782 273 T N -5.949 108.634 114.554 0.047 0.000 3.043 273 T HA 0.474 4.824 4.350 -0.000 0.000 0.272 273 T C 1.628 176.424 174.700 0.160 0.000 0.990 273 T CA 0.332 62.499 62.100 0.111 0.000 0.897 273 T CB -0.370 68.558 68.868 0.100 0.000 1.111 273 T HN -0.066 nan 8.240 nan 0.000 0.529 274 A N 1.780 124.696 122.820 0.160 0.000 1.898 274 A HA 0.175 4.495 4.320 -0.000 0.000 0.216 274 A C 2.139 179.865 177.584 0.238 0.000 1.181 274 A CA 1.257 53.358 52.037 0.107 0.000 0.620 274 A CB -0.762 18.304 19.000 0.110 0.000 0.819 274 A HN 0.408 nan 8.150 nan 0.000 0.442 275 L N 0.096 121.552 121.223 0.388 0.000 1.994 275 L HA -0.006 4.334 4.340 -0.000 0.000 0.208 275 L C 2.460 179.569 176.870 0.399 0.000 1.071 275 L CA 2.356 57.484 54.840 0.481 0.000 0.745 275 L CB -1.128 41.098 42.059 0.278 0.000 0.892 275 L HN 0.307 nan 8.230 nan 0.000 0.431 276 G N -1.836 107.126 108.800 0.269 0.000 2.450 276 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 276 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 276 G C 1.587 176.606 174.900 0.198 0.000 1.130 276 G CA 0.953 46.199 45.100 0.244 0.000 0.760 276 G HN 0.480 nan 8.290 nan 0.000 0.557 277 S N -0.190 115.603 115.700 0.155 0.000 2.355 277 S HA -0.054 4.416 4.470 -0.000 0.000 0.222 277 S C 2.007 176.659 174.600 0.086 0.000 1.031 277 S CA 0.866 59.108 58.200 0.069 0.000 0.993 277 S CB -0.443 62.770 63.200 0.020 0.000 0.859 277 S HN 0.547 nan 8.310 nan 0.000 0.453 278 Y N 1.763 122.205 120.300 0.236 0.000 2.165 278 Y HA -0.227 4.323 4.550 -0.000 0.000 0.286 278 Y C 2.756 178.812 175.900 0.260 0.000 1.155 278 Y CA 0.801 59.105 58.100 0.340 0.000 1.164 278 Y CB -0.494 38.312 38.460 0.577 0.000 0.978 278 Y HN 0.288 nan 8.280 nan 0.000 0.513 279 A N -0.268 122.617 122.820 0.109 0.000 1.883 279 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 279 A C 2.237 179.539 177.584 -0.469 0.000 1.186 279 A CA 2.342 53.911 52.037 -0.779 0.000 0.624 279 A CB -1.309 16.991 19.000 -1.166 0.000 0.822 279 A HN 0.416 nan 8.150 nan 0.000 0.444 280 T N -0.345 114.150 114.554 -0.097 0.000 2.720 280 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 280 T C 1.864 176.590 174.700 0.044 0.000 1.037 280 T CA 1.673 63.842 62.100 0.115 0.000 1.144 280 T CB -0.414 68.553 68.868 0.165 0.000 0.864 280 T HN 0.178 nan 8.240 nan 0.000 0.444 281 V N 0.455 120.386 119.914 0.029 0.000 2.307 281 V HA -0.089 4.031 4.120 -0.000 0.000 0.245 281 V C 2.068 178.116 176.094 -0.075 0.000 1.045 281 V CA 1.545 63.822 62.300 -0.039 0.000 1.024 281 V CB -0.743 31.035 31.823 -0.074 0.000 0.651 281 V HN 0.400 nan 8.190 nan 0.000 0.449 282 F N 0.549 120.449 119.950 -0.084 0.000 2.161 282 F HA -0.181 4.346 4.527 -0.000 0.000 0.300 282 F C 2.508 178.259 175.800 -0.081 0.000 1.089 282 F CA 2.068 60.023 58.000 -0.076 0.000 1.282 282 F CB -0.335 38.621 39.000 -0.073 0.000 1.010 282 F HN 0.186 nan 8.300 nan 0.000 0.485 283 E N 0.409 120.640 120.200 0.051 0.000 2.058 283 E HA -0.246 4.104 4.350 -0.000 0.000 0.194 283 E C 2.005 178.640 176.600 0.058 0.000 0.997 283 E CA 1.646 58.081 56.400 0.058 0.000 0.801 283 E CB -0.103 29.674 29.700 0.128 0.000 0.746 283 E HN 0.490 nan 8.360 nan 0.000 0.450 284 E N -0.509 119.713 120.200 0.037 0.000 2.150 284 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 284 E C 1.650 178.250 176.600 -0.001 0.000 0.985 284 E CA 0.752 57.162 56.400 0.018 0.000 0.814 284 E CB 0.065 29.765 29.700 -0.001 0.000 0.752 284 E HN 0.309 nan 8.360 nan 0.000 0.466 285 M N 0.570 120.157 119.600 -0.023 0.000 2.618 285 M HA 0.036 4.516 4.480 -0.000 0.000 0.240 285 M C -0.115 176.195 176.300 0.016 0.000 1.123 285 M CA 0.306 55.587 55.300 -0.032 0.000 1.060 285 M CB -0.480 32.054 32.600 -0.110 0.000 1.535 285 M HN 0.000 nan 8.290 nan 0.000 0.507 286 N N 1.013 119.737 118.700 0.039 0.000 2.738 286 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 286 N C 0.049 175.610 175.510 0.084 0.000 1.047 286 N CA 0.920 54.003 53.050 0.056 0.000 0.707 286 N CB -1.265 37.248 38.487 0.043 0.000 0.937 286 N HN 0.526 nan 8.380 nan 0.000 0.545 287 A N -0.564 122.334 122.820 0.131 0.000 2.573 287 A HA 0.364 4.683 4.320 -0.000 0.000 0.269 287 A C 1.426 179.188 177.584 0.297 0.000 0.901 287 A CA -0.428 51.748 52.037 0.231 0.000 1.066 287 A CB 0.211 19.387 19.000 0.294 0.000 1.221 287 A HN 0.205 nan 8.150 nan 0.000 0.483 288 L N 0.220 121.526 121.223 0.139 0.000 2.191 288 L HA -0.233 4.106 4.340 -0.000 0.000 0.212 288 L C 3.045 179.928 176.870 0.022 0.000 1.103 288 L CA 1.602 56.473 54.840 0.052 0.000 0.769 288 L CB -0.213 41.816 42.059 -0.050 0.000 0.908 288 L HN 0.775 nan 8.230 nan 0.000 0.438 289 Q N -0.295 119.470 119.800 -0.059 0.000 2.308 289 Q HA -0.257 4.083 4.340 -0.000 0.000 0.209 289 Q C 1.084 176.944 176.000 -0.233 0.000 0.985 289 Q CA 1.689 57.377 55.803 -0.192 0.000 0.881 289 Q CB -0.511 28.031 28.738 -0.326 0.000 0.917 289 Q HN 0.612 nan 8.270 nan 0.000 0.443 290 H N -1.328 117.822 119.070 0.133 0.000 2.652 290 H HA 0.120 4.676 4.556 -0.000 0.000 0.274 290 H C 1.231 176.513 175.328 -0.077 0.000 1.021 290 H CA -0.121 56.003 56.048 0.127 0.000 1.187 290 H CB -0.094 29.836 29.762 0.280 0.000 1.505 290 H HN 0.212 nan 8.280 nan 0.000 0.530 291 F N 2.638 122.325 119.950 -0.439 0.000 2.069 291 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 291 F C 2.468 178.027 175.800 -0.401 0.000 1.113 291 F CA 1.988 59.408 58.000 -0.967 0.000 1.214 291 F CB -0.088 38.475 39.000 -0.728 0.000 0.978 291 F HN 0.113 nan 8.300 nan 0.000 0.474 292 E N 0.060 120.068 120.200 -0.320 0.000 2.070 292 E HA -0.262 4.088 4.350 -0.000 0.000 0.197 292 E C 2.237 178.704 176.600 -0.221 0.000 1.004 292 E CA 1.332 57.543 56.400 -0.316 0.000 0.805 292 E CB -0.422 29.221 29.700 -0.095 0.000 0.744 292 E HN 0.480 nan 8.360 nan 0.000 0.451 293 A N 0.376 123.147 122.820 -0.083 0.000 1.930 293 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 293 A C 2.002 179.591 177.584 0.008 0.000 1.175 293 A CA 1.258 53.289 52.037 -0.010 0.000 0.627 293 A CB -0.867 18.177 19.000 0.073 0.000 0.815 293 A HN 0.527 nan 8.150 nan 0.000 0.443 294 F N 0.629 120.500 119.950 -0.132 0.000 2.095 294 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 294 F C 2.373 178.100 175.800 -0.122 0.000 1.104 294 F CA 2.031 59.987 58.000 -0.073 0.000 1.232 294 F CB -0.513 38.466 39.000 -0.034 0.000 0.987 294 F HN 0.303 nan 8.300 nan 0.000 0.475 295 C N -0.582 118.560 119.300 -0.264 0.000 2.450 295 C HA 0.006 4.466 4.460 -0.000 0.000 0.279 295 C C 2.327 177.237 174.990 -0.134 0.000 1.335 295 C CA 1.318 60.160 59.018 -0.293 0.000 1.749 295 C CB -1.037 26.424 27.740 -0.466 0.000 1.963 295 C HN 0.562 nan 8.230 nan 0.000 0.501 296 S N -1.401 114.220 115.700 -0.132 0.000 2.817 296 S HA 0.217 4.687 4.470 -0.000 0.000 0.262 296 S C 0.915 175.480 174.600 -0.058 0.000 1.051 296 S CA 0.028 58.182 58.200 -0.077 0.000 1.185 296 S CB 0.590 63.708 63.200 -0.137 0.000 1.152 296 S HN 0.378 nan 8.310 nan 0.000 0.653 297 V N 1.143 121.010 119.914 -0.077 0.000 3.141 297 V HA 0.119 4.239 4.120 -0.000 0.000 0.225 297 V C 1.505 177.517 176.094 -0.136 0.000 1.352 297 V CA 0.266 62.516 62.300 -0.085 0.000 1.316 297 V CB -0.425 31.363 31.823 -0.058 0.000 1.126 297 V HN 0.209 nan 8.190 nan 0.000 0.493 298 N N 2.010 120.630 118.700 -0.134 0.000 2.069 298 N HA -0.117 4.623 4.740 -0.000 0.000 0.191 298 N C 1.847 177.053 175.510 -0.507 0.000 1.031 298 N CA 1.930 54.892 53.050 -0.146 0.000 0.852 298 N CB -0.764 37.756 38.487 0.054 0.000 1.018 298 N HN 0.498 nan 8.380 nan 0.000 0.423 299 G N 1.932 110.129 108.800 -1.004 0.000 2.511 299 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 299 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 299 G C -0.757 173.318 174.900 -1.375 0.000 1.218 299 G CA 0.795 44.546 45.100 -2.248 0.000 0.788 299 G HN 0.328 nan 8.290 nan 0.000 0.560 300 P HA -0.130 nan 4.420 nan 0.000 0.216 300 P C 1.977 179.144 177.300 -0.221 0.000 1.153 300 P CA 1.541 64.463 63.100 -0.297 0.000 0.858 300 P CB -0.102 31.557 31.700 -0.068 0.000 0.789 301 Q N -2.093 117.583 119.800 -0.207 0.000 2.050 301 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 301 Q C 2.089 178.020 176.000 -0.114 0.000 0.980 301 Q CA 1.289 57.016 55.803 -0.127 0.000 0.840 301 Q CB -0.720 27.963 28.738 -0.092 0.000 0.898 301 Q HN 0.212 nan 8.270 nan 0.000 0.424 302 F N -0.207 119.566 119.950 -0.296 0.000 2.134 302 F HA -0.223 4.303 4.527 -0.000 0.000 0.299 302 F C 1.478 177.127 175.800 -0.252 0.000 1.097 302 F CA 1.364 59.212 58.000 -0.253 0.000 1.264 302 F CB -0.103 38.757 39.000 -0.234 0.000 1.001 302 F HN 0.039 nan 8.300 nan 0.000 0.479 303 Y N 0.180 120.277 120.300 -0.338 0.000 2.546 303 Y HA 0.217 4.767 4.550 -0.000 0.000 0.287 303 Y C 1.793 177.578 175.900 -0.191 0.000 1.158 303 Y CA 0.560 58.498 58.100 -0.270 0.000 1.307 303 Y CB -0.373 37.924 38.460 -0.272 0.000 1.036 303 Y HN 0.170 nan 8.280 nan 0.000 0.532 304 G N 0.862 109.622 108.800 -0.066 0.000 2.198 304 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.257 304 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.257 304 G C -0.351 174.540 174.900 -0.015 0.000 1.042 304 G CA 0.144 45.211 45.100 -0.055 0.000 0.791 304 G HN 0.273 nan 8.290 nan 0.000 0.502 305 L N -0.445 120.774 121.223 -0.007 0.000 2.323 305 L HA 0.607 4.947 4.340 -0.000 0.000 0.265 305 L C -1.907 174.957 176.870 -0.009 0.000 1.012 305 L CA -2.687 52.160 54.840 0.011 0.000 0.820 305 L CB 1.938 44.038 42.059 0.069 0.000 1.334 305 L HN -0.108 nan 8.230 nan 0.000 0.427 306 P HA 0.091 nan 4.420 nan 0.000 0.272 306 P C -0.720 176.565 177.300 -0.025 0.000 1.223 306 P CA -0.326 62.757 63.100 -0.027 0.000 0.784 306 P CB 0.566 32.245 31.700 -0.035 0.000 0.923 307 V N 3.119 123.007 119.914 -0.043 0.000 2.583 307 V HA 0.061 4.181 4.120 -0.000 0.000 0.287 307 V C 0.825 176.868 176.094 -0.086 0.000 1.051 307 V CA -0.477 61.788 62.300 -0.058 0.000 1.010 307 V CB -0.080 31.701 31.823 -0.070 0.000 0.988 307 V HN 0.527 nan 8.190 nan 0.000 0.478 308 N N 3.884 122.520 118.700 -0.106 0.000 2.353 308 N HA -0.033 4.707 4.740 -0.000 0.000 0.248 308 N C 0.509 175.883 175.510 -0.226 0.000 1.240 308 N CA 0.203 53.164 53.050 -0.149 0.000 0.862 308 N CB 0.644 39.035 38.487 -0.160 0.000 1.086 308 N HN 0.872 nan 8.380 nan 0.000 0.453 309 D N -2.035 118.242 120.400 -0.205 0.000 2.398 309 D HA -0.020 4.620 4.640 -0.000 0.000 0.210 309 D C 0.354 176.489 176.300 -0.275 0.000 1.094 309 D CA -0.158 53.707 54.000 -0.224 0.000 0.839 309 D CB -0.194 40.550 40.800 -0.093 0.000 0.963 309 D HN 0.451 nan 8.370 nan 0.000 0.506 310 T N -2.552 111.831 114.554 -0.285 0.000 2.936 310 T HA 0.647 4.997 4.350 -0.000 0.000 0.282 310 T C -0.305 174.126 174.700 -0.449 0.000 1.003 310 T CA -0.750 61.227 62.100 -0.206 0.000 1.005 310 T CB 1.172 70.001 68.868 -0.065 0.000 1.097 310 T HN -0.088 nan 8.240 nan 0.000 0.532 311 F N -0.390 119.545 119.950 -0.025 0.000 2.598 311 F HA 0.828 5.355 4.527 -0.000 0.000 0.327 311 F C -0.272 175.511 175.800 -0.028 0.000 1.057 311 F CA -1.300 56.685 58.000 -0.025 0.000 0.957 311 F CB 1.885 40.877 39.000 -0.014 0.000 1.278 311 F HN 0.504 nan 8.300 nan 0.000 0.484 312 I N 0.507 121.182 120.570 0.174 0.000 2.802 312 I HA 0.334 4.504 4.170 -0.000 0.000 0.298 312 I C -1.443 174.738 176.117 0.108 0.000 1.176 312 I CA -0.403 60.946 61.300 0.082 0.000 1.025 312 I CB 2.471 40.465 38.000 -0.009 0.000 1.243 312 I HN 0.568 nan 8.210 nan 0.000 0.424 313 E N 5.781 126.036 120.200 0.091 0.000 2.210 313 E HA 0.581 4.931 4.350 -0.000 0.000 0.266 313 E C -1.563 175.117 176.600 0.133 0.000 0.883 313 E CA -0.795 55.672 56.400 0.112 0.000 0.761 313 E CB 2.172 31.928 29.700 0.093 0.000 1.156 313 E HN 0.209 nan 8.360 nan 0.000 0.412 314 L N 2.189 123.525 121.223 0.189 0.000 2.325 314 L HA 0.441 4.781 4.340 -0.000 0.000 0.279 314 L C -0.469 176.638 176.870 0.394 0.000 1.054 314 L CA -0.756 54.256 54.840 0.287 0.000 0.804 314 L CB 1.350 43.597 42.059 0.313 0.000 1.200 314 L HN 0.294 nan 8.230 nan 0.000 0.436 315 V N 1.778 121.882 119.914 0.317 0.000 2.628 315 V HA 0.447 4.566 4.120 -0.000 0.000 0.306 315 V C 0.409 176.421 176.094 -0.136 0.000 1.045 315 V CA -0.906 61.475 62.300 0.135 0.000 0.905 315 V CB 1.742 33.587 31.823 0.036 0.000 0.997 315 V HN 0.651 nan 8.190 nan 0.000 0.436 316 R N 2.486 122.619 120.500 -0.611 0.000 4.556 316 R HA 0.197 4.537 4.340 -0.000 0.000 0.197 316 R C -0.227 175.792 176.300 -0.468 0.000 1.791 316 R CA 0.077 55.568 56.100 -1.014 0.000 1.526 316 R CB -0.105 29.428 30.300 -1.279 0.000 1.410 316 R HN 0.747 nan 8.270 nan 0.000 0.826 317 E N 1.229 121.260 120.200 -0.281 0.000 2.145 317 E HA 0.092 4.442 4.350 -0.000 0.000 0.270 317 E C -0.932 175.589 176.600 -0.132 0.000 0.906 317 E CA -0.548 55.753 56.400 -0.165 0.000 0.761 317 E CB 1.771 31.416 29.700 -0.092 0.000 1.116 317 E HN 0.333 nan 8.360 nan 0.000 0.408 318 E N 2.672 122.799 120.200 -0.122 0.000 2.480 318 E HA -0.048 4.301 4.350 -0.000 0.000 0.258 318 E C -0.387 176.184 176.600 -0.047 0.000 0.984 318 E CA 0.676 57.026 56.400 -0.084 0.000 0.930 318 E CB 0.597 30.252 29.700 -0.075 0.000 0.936 318 E HN 0.275 nan 8.360 nan 0.000 0.466 319 Q N 2.396 122.179 119.800 -0.027 0.000 2.356 319 Q HA 0.203 4.543 4.340 -0.000 0.000 0.270 319 Q C -0.793 175.206 176.000 -0.002 0.000 1.058 319 Q CA -0.751 55.048 55.803 -0.006 0.000 0.802 319 Q CB 2.326 31.071 28.738 0.011 0.000 1.303 319 Q HN 0.456 nan 8.270 nan 0.000 0.444 320 Q N 1.434 121.234 119.800 0.001 0.000 2.288 320 Q HA 0.249 4.589 4.340 -0.000 0.000 0.254 320 Q C -0.501 175.506 176.000 0.010 0.000 0.932 320 Q CA -0.171 55.633 55.803 0.001 0.000 0.902 320 Q CB 1.515 30.254 28.738 0.001 0.000 1.203 320 Q HN 0.375 nan 8.270 nan 0.000 0.415 321 V N 2.282 122.197 119.914 0.002 0.000 2.583 321 V HA 0.191 4.311 4.120 -0.000 0.000 0.287 321 V C 0.425 176.525 176.094 0.010 0.000 1.051 321 V CA -0.500 61.803 62.300 0.005 0.000 1.010 321 V CB 1.050 32.860 31.823 -0.022 0.000 0.988 321 V HN 0.885 nan 8.190 nan 0.000 0.478 322 A N 4.135 126.973 122.820 0.030 0.000 2.520 322 A HA 0.143 4.462 4.320 -0.000 0.000 0.235 322 A C 1.294 178.888 177.584 0.017 0.000 1.065 322 A CA -0.117 51.941 52.037 0.036 0.000 0.764 322 A CB 0.084 19.124 19.000 0.066 0.000 1.002 322 A HN 0.904 nan 8.150 nan 0.000 0.502 323 E N 0.412 120.621 120.200 0.014 0.000 2.106 323 E HA -0.051 4.298 4.350 -0.000 0.000 0.192 323 E C 0.684 177.285 176.600 0.001 0.000 0.984 323 E CA 1.555 57.956 56.400 0.001 0.000 0.806 323 E CB -0.175 29.529 29.700 0.007 0.000 0.750 323 E HN 0.833 nan 8.360 nan 0.000 0.458 324 S N -0.985 114.729 115.700 0.023 0.000 2.611 324 S HA 0.625 5.095 4.470 -0.000 0.000 0.268 324 S C -0.738 173.896 174.600 0.057 0.000 1.156 324 S CA -0.951 57.268 58.200 0.031 0.000 0.817 324 S CB 1.365 64.582 63.200 0.028 0.000 1.122 324 S HN 0.022 nan 8.310 nan 0.000 0.466 325 I N 1.251 121.857 120.570 0.060 0.000 2.478 325 I HA 0.614 4.784 4.170 -0.000 0.000 0.287 325 I C 0.228 176.382 176.117 0.062 0.000 1.042 325 I CA -0.850 60.501 61.300 0.085 0.000 1.067 325 I CB 1.803 39.862 38.000 0.098 0.000 1.233 325 I HN 0.978 nan 8.210 nan 0.000 0.431 326 A N 7.531 130.394 122.820 0.073 0.000 2.440 326 A HA 0.705 5.025 4.320 -0.000 0.000 0.251 326 A C -0.373 177.241 177.584 0.050 0.000 1.089 326 A CA 0.122 52.192 52.037 0.056 0.000 0.779 326 A CB 0.282 19.314 19.000 0.055 0.000 1.022 326 A HN 0.687 nan 8.150 nan 0.000 0.492 327 L N 1.049 122.294 121.223 0.036 0.000 2.260 327 L HA 0.447 4.787 4.340 -0.000 0.000 0.265 327 L C 1.623 178.512 176.870 0.032 0.000 1.015 327 L CA -0.800 54.058 54.840 0.030 0.000 0.826 327 L CB 0.908 42.980 42.059 0.021 0.000 1.373 327 L HN 0.784 nan 8.230 nan 0.000 0.450 328 T N -1.157 113.415 114.554 0.029 0.000 2.665 328 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 328 T C 0.723 175.436 174.700 0.022 0.000 1.035 328 T CA 1.831 63.946 62.100 0.026 0.000 1.151 328 T CB -0.107 68.775 68.868 0.024 0.000 0.862 328 T HN 0.568 nan 8.240 nan 0.000 0.438 329 D N -0.595 119.821 120.400 0.026 0.000 2.514 329 D HA 0.189 4.829 4.640 -0.000 0.000 0.249 329 D C 0.794 177.102 176.300 0.012 0.000 1.036 329 D CA 0.245 54.253 54.000 0.014 0.000 0.911 329 D CB 0.318 41.124 40.800 0.010 0.000 1.145 329 D HN 0.255 nan 8.370 nan 0.000 0.495 330 D N -0.422 120.007 120.400 0.048 0.000 2.723 330 D HA 0.316 4.955 4.640 -0.000 0.000 0.247 330 D C -0.480 175.861 176.300 0.068 0.000 1.134 330 D CA -0.203 53.841 54.000 0.073 0.000 1.099 330 D CB 1.557 42.477 40.800 0.200 0.000 1.287 330 D HN -0.000 nan 8.370 nan 0.000 0.634 331 T N -1.477 113.127 114.554 0.083 0.000 2.926 331 T HA 0.649 4.999 4.350 -0.000 0.000 0.289 331 T C -1.049 173.680 174.700 0.049 0.000 1.054 331 T CA -0.800 61.334 62.100 0.056 0.000 1.015 331 T CB 1.223 70.122 68.868 0.052 0.000 1.167 331 T HN 0.218 nan 8.240 nan 0.000 0.526 332 L N 1.666 122.895 121.223 0.011 0.000 2.341 332 L HA 0.686 5.025 4.340 -0.000 0.000 0.278 332 L C -0.960 175.920 176.870 0.017 0.000 1.005 332 L CA -0.822 54.003 54.840 -0.025 0.000 0.818 332 L CB 1.881 43.840 42.059 -0.167 0.000 1.259 332 L HN 0.686 nan 8.230 nan 0.000 0.418 333 V N 7.452 127.376 119.914 0.016 0.000 2.348 333 V HA 0.431 4.550 4.120 -0.000 0.000 0.270 333 V C -1.866 174.249 176.094 0.034 0.000 1.037 333 V CA -1.303 60.953 62.300 -0.074 0.000 0.872 333 V CB 0.859 32.445 31.823 -0.395 0.000 1.002 333 V HN 0.715 nan 8.190 nan 0.000 0.464 334 P HA 0.108 nan 4.420 nan 0.000 0.272 334 P C -0.389 176.973 177.300 0.105 0.000 1.240 334 P CA -0.510 62.685 63.100 0.158 0.000 0.791 334 P CB 0.647 32.370 31.700 0.039 0.000 0.978 335 F N 3.092 123.028 119.950 -0.024 0.000 2.578 335 F HA 0.066 4.593 4.527 -0.000 0.000 0.381 335 F C 1.134 176.932 175.800 -0.004 0.000 1.069 335 F CA 0.220 58.220 58.000 -0.001 0.000 1.231 335 F CB -0.654 38.336 39.000 -0.017 0.000 1.086 335 F HN 0.269 nan 8.300 nan 0.000 0.564 336 L N 3.962 124.926 121.223 -0.432 0.000 4.140 336 L HA -0.238 4.102 4.340 -0.000 0.000 0.406 336 L C 0.654 177.425 176.870 -0.164 0.000 1.175 336 L CA 0.108 54.727 54.840 -0.369 0.000 0.939 336 L CB -2.389 39.388 42.059 -0.469 0.000 2.105 336 L HN 0.868 nan 8.230 nan 0.000 0.803 337 A N 0.447 123.199 122.820 -0.114 0.000 2.587 337 A HA 0.379 4.699 4.320 -0.000 0.000 0.235 337 A C 1.715 179.265 177.584 -0.055 0.000 1.044 337 A CA 1.280 53.274 52.037 -0.072 0.000 0.754 337 A CB 0.070 19.020 19.000 -0.083 0.000 0.968 337 A HN 1.614 nan 8.150 nan 0.000 0.509 338 G N 1.420 110.200 108.800 -0.033 0.000 2.189 338 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.267 338 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.267 338 G C 0.124 175.009 174.900 -0.025 0.000 0.975 338 G CA 0.832 45.919 45.100 -0.022 0.000 0.644 338 G HN 0.919 nan 8.290 nan 0.000 0.537 339 E N -0.071 120.106 120.200 -0.039 0.000 2.280 339 E HA 0.500 4.850 4.350 -0.000 0.000 0.261 339 E C -0.420 176.163 176.600 -0.029 0.000 1.088 339 E CA -0.359 56.019 56.400 -0.036 0.000 0.915 339 E CB 0.795 30.463 29.700 -0.054 0.000 1.141 339 E HN 0.063 nan 8.360 nan 0.000 0.433 340 T N 1.378 115.918 114.554 -0.024 0.000 2.910 340 T HA 0.181 4.531 4.350 -0.000 0.000 0.323 340 T C -0.239 174.448 174.700 -0.022 0.000 1.091 340 T CA -0.303 61.784 62.100 -0.021 0.000 0.960 340 T CB 0.390 69.245 68.868 -0.022 0.000 1.024 340 T HN 0.145 nan 8.240 nan 0.000 0.509 341 V N 4.492 124.397 119.914 -0.015 0.000 2.775 341 V HA 0.323 4.443 4.120 -0.000 0.000 0.299 341 V C 1.448 177.542 176.094 -0.002 0.000 1.062 341 V CA -0.161 62.141 62.300 0.003 0.000 1.063 341 V CB 1.227 33.064 31.823 0.024 0.000 0.994 341 V HN 0.842 nan 8.190 nan 0.000 0.483 342 R N 3.343 123.853 120.500 0.016 0.000 2.080 342 R HA 0.101 4.441 4.340 -0.000 0.000 0.222 342 R C -0.335 175.829 176.300 -0.225 0.000 1.107 342 R CA 0.861 56.908 56.100 -0.088 0.000 0.980 342 R CB 0.165 30.450 30.300 -0.024 0.000 0.879 342 R HN 0.701 nan 8.270 nan 0.000 0.439 343 W N 0.226 121.519 121.300 -0.012 0.000 2.573 343 W HA 0.407 5.067 4.660 -0.000 0.000 0.326 343 W C -0.676 175.852 176.519 0.014 0.000 1.049 343 W CA -0.499 56.843 57.345 -0.006 0.000 1.220 343 W CB 1.924 31.373 29.460 -0.019 0.000 1.373 343 W HN -0.059 nan 8.180 nan 0.000 0.507 344 S N 0.559 116.401 115.700 0.236 0.000 2.549 344 S HA 0.673 5.142 4.470 -0.000 0.000 0.280 344 S C -1.071 173.625 174.600 0.161 0.000 1.109 344 S CA -1.050 57.245 58.200 0.158 0.000 0.905 344 S CB 1.298 64.545 63.200 0.078 0.000 1.081 344 S HN 0.187 nan 8.310 nan 0.000 0.477 345 V N 2.907 122.895 119.914 0.123 0.000 2.572 345 V HA 0.221 4.341 4.120 -0.000 0.000 0.291 345 V C 0.928 177.062 176.094 0.068 0.000 1.039 345 V CA -0.173 62.182 62.300 0.092 0.000 1.055 345 V CB 0.759 32.609 31.823 0.046 0.000 0.969 345 V HN 0.955 nan 8.190 nan 0.000 0.482 346 K N 0.000 120.440 120.400 0.066 0.000 2.780 346 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 346 K CA 0.000 56.317 56.287 0.050 0.000 0.838 346 K CB 0.000 32.532 32.500 0.053 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543