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 1g6q_1_2 DATA FIRST_RESID 29 DATA SEQUENCE HYGIHEEMLQ DTVRTLSYRN AIIQNKDLFK DKIVLDVGCG TGILSMFAAK DATA SEQUENCE HGAKHVIGVD MSSIIEMAKE LVELNGFSDK ITLLRGKLED VHLPFPKVDI DATA SEQUENCE IISEWMGYFL LYESMMDTVL YARDHYLVEG GLIFPDKCSI HLAGLEDSQY DATA SEQUENCE KDEKLNYWQD VYGFDYSPFV PLVLHEPIVD TVERNNVNTT SDKLIEFDLN DATA SEQUENCE TVKISDLAFK SNFKLTAKRQ DMINGIVTWF DIVFPAPKGK RPVEFSTGPH DATA SEQUENCE APYTHWKQTI FYFPDDLDAE TGDTIEGELV CSPNEKNNRD LNIKISYKFE DATA SEQUENCE SNGIDGNSRS RKNEGSYLMH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 29 H HA 0.000 nan 4.556 nan 0.000 0.296 29 H C 0.000 175.288 175.328 -0.066 0.000 0.993 29 H CA 0.000 56.023 56.048 -0.042 0.000 1.023 29 H CB 0.000 29.761 29.762 -0.003 0.000 1.292 30 Y N -0.138 120.238 120.300 0.127 0.000 2.274 30 Y HA 0.127 4.677 4.550 -0.001 0.000 0.290 30 Y C 2.266 178.197 175.900 0.051 0.000 1.145 30 Y CA 1.625 59.797 58.100 0.119 0.000 1.203 30 Y CB -0.983 37.528 38.460 0.084 0.000 0.984 30 Y HN 0.056 nan 8.280 nan 0.000 0.533 31 G N 1.930 110.192 108.800 -0.897 0.000 2.553 31 G HA2 -0.326 3.633 3.960 -0.001 0.000 0.218 31 G HA3 -0.326 3.633 3.960 -0.001 0.000 0.218 31 G C 1.704 176.400 174.900 -0.340 0.000 1.195 31 G CA 1.945 46.607 45.100 -0.730 0.000 0.779 31 G HN 0.560 nan 8.290 nan 0.000 0.577 32 I N 0.219 120.622 120.570 -0.278 0.000 2.399 32 I HA -0.227 3.942 4.170 -0.001 0.000 0.254 32 I C 2.488 178.430 176.117 -0.291 0.000 1.146 32 I CA 1.349 62.489 61.300 -0.266 0.000 1.412 32 I CB -0.269 37.593 38.000 -0.230 0.000 1.076 32 I HN 0.321 nan 8.210 nan 0.000 0.432 33 H N -0.618 118.429 119.070 -0.038 0.000 2.403 33 H HA -0.111 4.444 4.556 -0.001 0.000 0.298 33 H C 2.210 177.511 175.328 -0.046 0.000 1.059 33 H CA 0.934 56.955 56.048 -0.046 0.000 1.363 33 H CB 0.105 29.862 29.762 -0.008 0.000 1.410 33 H HN 0.303 nan 8.280 nan 0.000 0.528 34 E N 1.194 121.427 120.200 0.056 0.000 2.110 34 E HA -0.238 4.111 4.350 -0.001 0.000 0.193 34 E C 2.108 178.694 176.600 -0.024 0.000 0.988 34 E CA 1.104 57.531 56.400 0.045 0.000 0.804 34 E CB 0.151 29.888 29.700 0.062 0.000 0.745 34 E HN 0.553 nan 8.360 nan 0.000 0.458 35 E N -0.054 120.095 120.200 -0.085 0.000 2.072 35 E HA -0.201 4.149 4.350 -0.001 0.000 0.191 35 E C 2.126 178.605 176.600 -0.202 0.000 0.985 35 E CA 1.192 57.528 56.400 -0.106 0.000 0.801 35 E CB -0.017 29.613 29.700 -0.117 0.000 0.750 35 E HN 0.309 nan 8.360 nan 0.000 0.452 36 M N 0.137 119.571 119.600 -0.276 0.000 2.156 36 M HA -0.099 4.380 4.480 -0.001 0.000 0.264 36 M C 2.326 178.516 176.300 -0.182 0.000 1.067 36 M CA 1.043 56.110 55.300 -0.389 0.000 1.131 36 M CB -0.067 32.351 32.600 -0.303 0.000 1.368 36 M HN 0.186 nan 8.290 nan 0.000 0.416 37 L N -0.355 120.822 121.223 -0.077 0.000 2.109 37 L HA -0.174 4.165 4.340 -0.001 0.000 0.207 37 L C 2.312 179.178 176.870 -0.007 0.000 1.086 37 L CA 1.197 56.022 54.840 -0.025 0.000 0.760 37 L CB -0.490 41.568 42.059 -0.002 0.000 0.910 37 L HN 0.331 nan 8.230 nan 0.000 0.437 38 Q N -0.685 119.110 119.800 -0.009 0.000 2.435 38 Q HA -0.114 4.226 4.340 -0.001 0.000 0.207 38 Q C 0.262 176.283 176.000 0.036 0.000 0.956 38 Q CA 0.163 55.977 55.803 0.017 0.000 0.917 38 Q CB -0.018 28.733 28.738 0.021 0.000 0.997 38 Q HN 0.255 nan 8.270 nan 0.000 0.497 39 D N 0.839 121.243 120.400 0.007 0.000 2.441 39 D HA -0.048 4.591 4.640 -0.001 0.000 0.243 39 D C 1.077 177.394 176.300 0.029 0.000 1.257 39 D CA 0.230 54.253 54.000 0.038 0.000 1.027 39 D CB 0.667 41.449 40.800 -0.030 0.000 1.084 39 D HN 0.204 nan 8.370 nan 0.000 0.514 40 T N -0.198 114.384 114.554 0.046 0.000 2.759 40 T HA -0.175 4.175 4.350 -0.001 0.000 0.269 40 T C 2.034 176.731 174.700 -0.006 0.000 1.042 40 T CA 1.050 63.168 62.100 0.029 0.000 1.140 40 T CB -0.413 68.474 68.868 0.031 0.000 0.864 40 T HN 0.163 nan 8.240 nan 0.000 0.455 41 V N 1.982 121.879 119.914 -0.029 0.000 2.332 41 V HA -0.186 3.933 4.120 -0.001 0.000 0.248 41 V C 3.024 178.946 176.094 -0.287 0.000 1.055 41 V CA 2.205 64.429 62.300 -0.127 0.000 1.038 41 V CB -0.819 30.936 31.823 -0.113 0.000 0.651 41 V HN 0.561 nan 8.190 nan 0.000 0.450 42 R N 0.108 120.497 120.500 -0.186 0.000 2.070 42 R HA -0.160 4.179 4.340 -0.001 0.000 0.227 42 R C 2.355 178.735 176.300 0.133 0.000 1.147 42 R CA 2.412 58.455 56.100 -0.095 0.000 0.924 42 R CB -0.963 29.442 30.300 0.175 0.000 0.827 42 R HN 0.518 nan 8.270 nan 0.000 0.431 43 T N 2.486 117.128 114.554 0.147 0.000 2.684 43 T HA -0.144 4.205 4.350 -0.001 0.000 0.267 43 T C 2.003 176.797 174.700 0.157 0.000 1.036 43 T CA 1.742 63.973 62.100 0.219 0.000 1.148 43 T CB -0.334 68.638 68.868 0.174 0.000 0.863 43 T HN 0.217 nan 8.240 nan 0.000 0.436 44 L N 0.799 122.050 121.223 0.046 0.000 2.127 44 L HA -0.111 4.228 4.340 -0.001 0.000 0.211 44 L C 2.893 179.699 176.870 -0.106 0.000 1.089 44 L CA 0.860 55.673 54.840 -0.046 0.000 0.757 44 L CB -0.593 41.442 42.059 -0.041 0.000 0.899 44 L HN 0.238 nan 8.230 nan 0.000 0.434 45 S N -1.373 114.277 115.700 -0.082 0.000 2.368 45 S HA -0.162 4.308 4.470 -0.001 0.000 0.224 45 S C 1.884 176.257 174.600 -0.378 0.000 1.029 45 S CA 1.114 59.222 58.200 -0.154 0.000 0.988 45 S CB -0.227 62.970 63.200 -0.005 0.000 0.838 45 S HN 0.342 nan 8.310 nan 0.000 0.462 46 Y N 1.473 121.677 120.300 -0.160 0.000 2.200 46 Y HA -0.024 4.525 4.550 -0.001 0.000 0.290 46 Y C 2.577 178.262 175.900 -0.359 0.000 1.137 46 Y CA 1.358 59.359 58.100 -0.166 0.000 1.163 46 Y CB -0.217 38.341 38.460 0.163 0.000 0.988 46 Y HN 0.113 nan 8.280 nan 0.000 0.518 47 R N 0.608 120.901 120.500 -0.345 0.000 2.088 47 R HA -0.208 4.131 4.340 -0.001 0.000 0.232 47 R C 1.858 177.823 176.300 -0.560 0.000 1.136 47 R CA 2.051 57.651 56.100 -0.834 0.000 0.926 47 R CB -0.384 29.385 30.300 -0.886 0.000 0.837 47 R HN 0.289 nan 8.270 nan 0.000 0.429 48 N N 0.564 119.032 118.700 -0.387 0.000 2.192 48 N HA -0.197 4.542 4.740 -0.001 0.000 0.188 48 N C 1.526 176.869 175.510 -0.278 0.000 1.013 48 N CA 1.585 54.458 53.050 -0.295 0.000 0.863 48 N CB -0.450 37.911 38.487 -0.210 0.000 0.990 48 N HN 0.390 nan 8.380 nan 0.000 0.430 49 A N 1.084 123.696 122.820 -0.347 0.000 1.873 49 A HA -0.023 4.296 4.320 -0.001 0.000 0.215 49 A C 2.326 179.911 177.584 0.002 0.000 1.186 49 A CA 0.839 52.764 52.037 -0.186 0.000 0.616 49 A CB -0.605 18.163 19.000 -0.388 0.000 0.823 49 A HN 0.208 nan 8.150 nan 0.000 0.442 50 I N -0.235 120.201 120.570 -0.224 0.000 2.226 50 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 50 I C 2.292 178.118 176.117 -0.485 0.000 1.100 50 I CA 1.319 62.339 61.300 -0.467 0.000 1.374 50 I CB -0.381 37.199 38.000 -0.700 0.000 1.057 50 I HN 0.310 nan 8.210 nan 0.000 0.413 51 I N 0.263 120.505 120.570 -0.547 0.000 2.226 51 I HA -0.325 3.844 4.170 -0.001 0.000 0.245 51 I C 2.692 178.701 176.117 -0.179 0.000 1.100 51 I CA 1.391 62.407 61.300 -0.474 0.000 1.374 51 I CB -0.439 37.296 38.000 -0.442 0.000 1.057 51 I HN 0.340 nan 8.210 nan 0.000 0.413 52 Q N 0.907 120.648 119.800 -0.099 0.000 2.234 52 Q HA -0.182 4.158 4.340 -0.001 0.000 0.206 52 Q C 1.007 177.054 176.000 0.078 0.000 0.980 52 Q CA 1.235 57.036 55.803 -0.003 0.000 0.869 52 Q CB 0.080 28.824 28.738 0.010 0.000 0.912 52 Q HN 0.558 nan 8.270 nan 0.000 0.436 53 N N 0.267 119.062 118.700 0.159 0.000 2.273 53 N HA 0.017 4.757 4.740 -0.001 0.000 0.231 53 N C 0.660 176.373 175.510 0.338 0.000 1.134 53 N CA 0.017 53.244 53.050 0.296 0.000 0.856 53 N CB 0.486 39.307 38.487 0.556 0.000 1.068 53 N HN 0.323 nan 8.380 nan 0.000 0.510 54 K N 0.578 121.066 120.400 0.148 0.000 2.074 54 K HA -0.153 4.166 4.320 -0.001 0.000 0.209 54 K C 0.534 177.260 176.600 0.210 0.000 1.048 54 K CA 1.376 57.745 56.287 0.136 0.000 0.926 54 K CB -0.060 32.478 32.500 0.062 0.000 0.713 54 K HN -0.076 nan 8.250 nan 0.000 0.444 55 D N 0.982 121.476 120.400 0.158 0.000 2.312 55 D HA -0.017 4.623 4.640 -0.001 0.000 0.211 55 D C 1.948 178.331 176.300 0.138 0.000 0.964 55 D CA 0.714 54.792 54.000 0.131 0.000 0.877 55 D CB 0.031 40.885 40.800 0.090 0.000 0.924 55 D HN 0.270 nan 8.370 nan 0.000 0.515 56 L N -0.773 120.554 121.223 0.172 0.000 2.313 56 L HA -0.006 4.333 4.340 -0.001 0.000 0.214 56 L C 1.957 178.853 176.870 0.043 0.000 1.119 56 L CA 0.341 55.241 54.840 0.101 0.000 0.809 56 L CB -0.181 41.940 42.059 0.104 0.000 0.933 56 L HN -0.079 nan 8.230 nan 0.000 0.449 57 F N 0.468 120.444 119.950 0.044 0.000 2.234 57 F HA -0.146 4.381 4.527 -0.001 0.000 0.296 57 F C 2.393 178.206 175.800 0.021 0.000 1.089 57 F CA 0.914 58.925 58.000 0.019 0.000 1.343 57 F CB -0.230 38.767 39.000 -0.004 0.000 1.040 57 F HN -0.111 nan 8.300 nan 0.000 0.498 58 K N 0.710 121.245 120.400 0.224 0.000 2.017 58 K HA -0.278 4.041 4.320 -0.001 0.000 0.229 58 K C 0.348 177.007 176.600 0.098 0.000 1.004 58 K CA 2.492 58.861 56.287 0.138 0.000 0.991 58 K CB -0.697 31.863 32.500 0.100 0.000 0.773 58 K HN 0.173 nan 8.250 nan 0.000 0.453 59 D N 0.162 120.601 120.400 0.065 0.000 2.892 59 D HA 0.115 4.754 4.640 -0.001 0.000 0.291 59 D C -0.506 175.804 176.300 0.017 0.000 1.341 59 D CA -0.157 53.869 54.000 0.044 0.000 0.844 59 D CB 0.615 41.436 40.800 0.036 0.000 1.093 59 D HN 0.067 nan 8.370 nan 0.000 0.480 60 K N 0.049 120.459 120.400 0.015 0.000 2.211 60 K HA 0.559 4.878 4.320 -0.001 0.000 0.237 60 K C 0.140 176.709 176.600 -0.051 0.000 1.002 60 K CA -0.505 55.764 56.287 -0.029 0.000 0.885 60 K CB 1.931 34.391 32.500 -0.066 0.000 1.136 60 K HN -0.038 nan 8.250 nan 0.000 0.448 61 I N 1.537 122.055 120.570 -0.086 0.000 2.315 61 I HA 0.241 4.410 4.170 -0.001 0.000 0.291 61 I C -0.712 175.374 176.117 -0.052 0.000 1.006 61 I CA -0.943 60.285 61.300 -0.120 0.000 1.265 61 I CB 1.180 39.069 38.000 -0.183 0.000 1.387 61 I HN 0.025 nan 8.210 nan 0.000 0.475 62 V N 7.216 127.121 119.914 -0.014 0.000 2.459 62 V HA 0.354 4.473 4.120 -0.001 0.000 0.295 62 V C -0.311 175.806 176.094 0.039 0.000 1.029 62 V CA -0.713 61.604 62.300 0.028 0.000 0.874 62 V CB 1.982 33.867 31.823 0.102 0.000 0.985 62 V HN 0.414 nan 8.190 nan 0.000 0.438 63 L N 4.098 125.355 121.223 0.056 0.000 2.287 63 L HA 0.620 4.959 4.340 -0.001 0.000 0.287 63 L C -0.475 176.447 176.870 0.087 0.000 1.022 63 L CA 0.099 54.971 54.840 0.055 0.000 0.814 63 L CB 1.375 43.460 42.059 0.043 0.000 1.217 63 L HN 0.647 nan 8.230 nan 0.000 0.420 64 D N 4.223 124.664 120.400 0.068 0.000 2.412 64 D HA 0.222 4.861 4.640 -0.001 0.000 0.224 64 D C -0.861 175.487 176.300 0.080 0.000 1.093 64 D CA -0.161 53.888 54.000 0.080 0.000 0.850 64 D CB 1.103 41.926 40.800 0.040 0.000 1.046 64 D HN 0.297 nan 8.370 nan 0.000 0.507 65 V N 3.615 123.600 119.914 0.120 0.000 2.427 65 V HA 0.452 4.571 4.120 -0.001 0.000 0.268 65 V C 1.316 177.483 176.094 0.122 0.000 1.046 65 V CA 0.191 62.565 62.300 0.123 0.000 0.970 65 V CB 0.766 32.681 31.823 0.154 0.000 1.001 65 V HN 0.862 nan 8.190 nan 0.000 0.476 66 G N 4.029 112.883 108.800 0.090 0.000 2.368 66 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.290 66 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.290 66 G C 0.730 175.658 174.900 0.046 0.000 1.098 66 G CA 0.130 45.278 45.100 0.081 0.000 1.073 66 G HN 1.313 nan 8.290 nan 0.000 0.511 67 C N -0.882 118.426 119.300 0.012 0.000 2.419 67 C HA 0.431 4.891 4.460 -0.001 0.000 0.283 67 C C 2.819 177.758 174.990 -0.085 0.000 1.373 67 C CA 0.689 59.688 59.018 -0.032 0.000 1.781 67 C CB -1.299 26.415 27.740 -0.043 0.000 1.886 67 C HN 2.486 nan 8.230 nan 0.000 0.520 68 G N 1.637 110.379 108.800 -0.097 0.000 2.629 68 G HA2 -0.418 3.541 3.960 -0.001 0.000 0.313 68 G HA3 -0.418 3.541 3.960 -0.001 0.000 0.313 68 G C 0.964 175.672 174.900 -0.321 0.000 1.217 68 G CA 2.394 47.350 45.100 -0.240 0.000 0.994 68 G HN 1.333 nan 8.290 nan 0.000 0.549 69 T N -0.604 113.715 114.554 -0.393 0.000 3.227 69 T HA 0.400 4.750 4.350 -0.001 0.000 0.257 69 T C 2.414 176.998 174.700 -0.193 0.000 1.162 69 T CA 1.499 63.431 62.100 -0.280 0.000 1.051 69 T CB -0.276 68.440 68.868 -0.254 0.000 0.953 69 T HN 2.732 nan 8.240 nan 0.000 0.535 70 G N 1.072 109.764 108.800 -0.179 0.000 2.184 70 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.264 70 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.264 70 G C 0.644 175.415 174.900 -0.216 0.000 0.975 70 G CA 0.335 45.337 45.100 -0.163 0.000 0.642 70 G HN 0.605 nan 8.290 nan 0.000 0.536 71 I N 0.796 121.218 120.570 -0.248 0.000 2.113 71 I HA -0.231 3.938 4.170 -0.001 0.000 0.242 71 I C 2.563 178.414 176.117 -0.444 0.000 1.057 71 I CA 2.586 63.656 61.300 -0.383 0.000 1.314 71 I CB -0.240 37.577 38.000 -0.306 0.000 1.022 71 I HN 0.398 nan 8.210 nan 0.000 0.408 72 L N -0.662 120.436 121.223 -0.207 0.000 2.217 72 L HA -0.119 4.220 4.340 -0.001 0.000 0.211 72 L C 2.445 179.271 176.870 -0.074 0.000 1.107 72 L CA 1.136 55.956 54.840 -0.033 0.000 0.783 72 L CB -0.798 41.256 42.059 -0.009 0.000 0.919 72 L HN 0.168 nan 8.230 nan 0.000 0.442 73 S N -0.169 115.445 115.700 -0.143 0.000 2.383 73 S HA -0.104 4.365 4.470 -0.001 0.000 0.227 73 S C 2.025 176.432 174.600 -0.321 0.000 1.026 73 S CA 1.334 59.432 58.200 -0.170 0.000 0.981 73 S CB -0.147 62.960 63.200 -0.155 0.000 0.818 73 S HN 0.331 nan 8.310 nan 0.000 0.472 74 M N -0.054 119.293 119.600 -0.422 0.000 2.175 74 M HA -0.028 4.451 4.480 -0.001 0.000 0.264 74 M C 1.551 177.515 176.300 -0.559 0.000 1.063 74 M CA 1.247 56.136 55.300 -0.686 0.000 1.119 74 M CB -0.420 31.863 32.600 -0.529 0.000 1.377 74 M HN 0.242 nan 8.290 nan 0.000 0.415 75 F N 0.660 120.447 119.950 -0.272 0.000 2.126 75 F HA -0.174 4.352 4.527 -0.001 0.000 0.299 75 F C 2.686 178.359 175.800 -0.210 0.000 1.096 75 F CA 1.341 59.244 58.000 -0.162 0.000 1.255 75 F CB -1.391 37.541 39.000 -0.114 0.000 0.997 75 F HN 0.115 nan 8.300 nan 0.000 0.479 76 A N 0.011 122.766 122.820 -0.108 0.000 1.858 76 A HA -0.065 4.254 4.320 -0.001 0.000 0.216 76 A C 2.460 179.930 177.584 -0.189 0.000 1.190 76 A CA 2.077 53.954 52.037 -0.267 0.000 0.617 76 A CB -1.393 17.561 19.000 -0.077 0.000 0.827 76 A HN 0.297 nan 8.150 nan 0.000 0.443 77 A N -0.376 122.282 122.820 -0.271 0.000 1.972 77 A HA -0.164 4.156 4.320 -0.001 0.000 0.219 77 A C 2.118 179.574 177.584 -0.213 0.000 1.169 77 A CA 2.014 53.883 52.037 -0.280 0.000 0.635 77 A CB -0.467 18.228 19.000 -0.508 0.000 0.810 77 A HN 0.595 nan 8.150 nan 0.000 0.446 78 K N -0.772 119.419 120.400 -0.348 0.000 2.063 78 K HA -0.198 4.121 4.320 -0.001 0.000 0.208 78 K C 0.630 177.070 176.600 -0.267 0.000 1.048 78 K CA 1.718 57.922 56.287 -0.139 0.000 0.928 78 K CB -0.225 32.171 32.500 -0.172 0.000 0.713 78 K HN 0.664 nan 8.250 nan 0.000 0.442 79 H N -0.727 118.289 119.070 -0.088 0.000 2.605 79 H HA 0.291 4.846 4.556 -0.001 0.000 0.308 79 H C -0.396 174.903 175.328 -0.048 0.000 1.080 79 H CA 0.320 56.312 56.048 -0.093 0.000 1.119 79 H CB 0.681 30.319 29.762 -0.206 0.000 1.479 79 H HN 0.461 nan 8.280 nan 0.000 0.537 80 G N 0.490 109.323 108.800 0.056 0.000 3.399 80 G HA2 0.222 4.181 3.960 -0.001 0.000 0.685 80 G HA3 0.222 4.181 3.960 -0.001 0.000 0.685 80 G C -0.625 174.352 174.900 0.129 0.000 0.952 80 G CA -0.394 44.759 45.100 0.088 0.000 0.793 80 G HN 0.724 nan 8.290 nan 0.000 0.492 81 A N 2.241 125.123 122.820 0.104 0.000 2.565 81 A HA 0.830 5.149 4.320 -0.001 0.000 0.298 81 A C 0.605 178.227 177.584 0.063 0.000 1.062 81 A CA 0.598 52.706 52.037 0.119 0.000 0.723 81 A CB 1.252 20.334 19.000 0.138 0.000 1.282 81 A HN 1.577 nan 8.150 nan 0.000 0.400 82 K N 0.850 121.273 120.400 0.039 0.000 2.097 82 K HA -0.008 4.311 4.320 -0.001 0.000 0.206 82 K C 0.481 177.123 176.600 0.069 0.000 1.049 82 K CA 2.211 58.515 56.287 0.027 0.000 0.933 82 K CB -0.102 32.378 32.500 -0.033 0.000 0.717 82 K HN 0.761 nan 8.250 nan 0.000 0.442 83 H N -1.581 117.413 119.070 -0.127 0.000 3.139 83 H HA 0.238 4.793 4.556 -0.001 0.000 0.325 83 H C -1.775 173.484 175.328 -0.115 0.000 1.146 83 H CA -0.664 55.302 56.048 -0.137 0.000 1.351 83 H CB 1.172 30.762 29.762 -0.287 0.000 2.005 83 H HN -0.179 nan 8.280 nan 0.000 0.517 84 V N 5.612 125.411 119.914 -0.192 0.000 2.513 84 V HA 0.331 4.451 4.120 -0.001 0.000 0.299 84 V C 0.152 176.233 176.094 -0.021 0.000 1.035 84 V CA -0.817 61.438 62.300 -0.076 0.000 0.889 84 V CB 1.782 33.546 31.823 -0.098 0.000 0.988 84 V HN 0.422 nan 8.190 nan 0.000 0.440 85 I N 3.992 124.589 120.570 0.045 0.000 2.307 85 I HA 0.507 4.677 4.170 -0.001 0.000 0.289 85 I C 0.736 176.869 176.117 0.027 0.000 1.021 85 I CA -0.045 61.296 61.300 0.069 0.000 1.224 85 I CB 1.020 39.067 38.000 0.078 0.000 1.376 85 I HN 0.728 nan 8.210 nan 0.000 0.470 86 G N 5.933 114.740 108.800 0.013 0.000 2.368 86 G HA2 0.582 4.541 3.960 -0.001 0.000 0.320 86 G HA3 0.582 4.541 3.960 -0.001 0.000 0.320 86 G C -0.823 174.084 174.900 0.010 0.000 1.158 86 G CA -0.282 44.820 45.100 0.002 0.000 0.912 86 G HN 0.323 nan 8.290 nan 0.000 0.456 87 V N 2.579 122.505 119.914 0.020 0.000 2.715 87 V HA 0.697 4.816 4.120 -0.001 0.000 0.310 87 V C -0.867 175.243 176.094 0.027 0.000 1.054 87 V CA -0.634 61.681 62.300 0.025 0.000 0.928 87 V CB 2.177 34.020 31.823 0.034 0.000 1.007 87 V HN 0.800 nan 8.190 nan 0.000 0.437 88 D N 2.931 123.344 120.400 0.022 0.000 2.787 88 D HA 0.233 4.872 4.640 -0.001 0.000 0.215 88 D C 0.165 176.479 176.300 0.024 0.000 1.246 88 D CA -0.449 53.565 54.000 0.024 0.000 0.798 88 D CB 1.973 42.775 40.800 0.004 0.000 1.649 88 D HN 0.569 nan 8.370 nan 0.000 0.507 89 M N 1.003 120.623 119.600 0.033 0.000 2.633 89 M HA 0.191 4.670 4.480 -0.001 0.000 0.226 89 M C 0.257 176.576 176.300 0.031 0.000 1.137 89 M CA 0.017 55.336 55.300 0.032 0.000 1.020 89 M CB 0.077 32.697 32.600 0.035 0.000 1.675 89 M HN 0.102 nan 8.290 nan 0.000 0.500 90 S N 0.522 116.234 115.700 0.021 0.000 2.593 90 S HA 0.380 4.849 4.470 -0.001 0.000 0.297 90 S C 1.120 175.714 174.600 -0.009 0.000 1.112 90 S CA -0.144 58.062 58.200 0.010 0.000 1.043 90 S CB 1.679 64.873 63.200 -0.010 0.000 1.054 90 S HN 0.509 nan 8.310 nan 0.000 0.516 91 S N 3.414 119.111 115.700 -0.004 0.000 2.420 91 S HA -0.168 4.301 4.470 -0.001 0.000 0.237 91 S C 1.647 176.232 174.600 -0.024 0.000 1.023 91 S CA 1.338 59.535 58.200 -0.005 0.000 0.991 91 S CB -0.829 62.378 63.200 0.012 0.000 0.792 91 S HN 0.756 nan 8.310 nan 0.000 0.488 92 I N 1.405 121.944 120.570 -0.051 0.000 2.800 92 I HA -0.085 4.084 4.170 -0.001 0.000 0.266 92 I C 1.757 177.818 176.117 -0.094 0.000 1.249 92 I CA 0.557 61.806 61.300 -0.085 0.000 1.458 92 I CB -0.359 37.540 38.000 -0.169 0.000 1.093 92 I HN 0.276 nan 8.210 nan 0.000 0.466 93 I N 0.467 120.997 120.570 -0.067 0.000 2.264 93 I HA -0.261 3.908 4.170 -0.001 0.000 0.248 93 I C 2.301 178.395 176.117 -0.039 0.000 1.111 93 I CA 1.388 62.658 61.300 -0.051 0.000 1.382 93 I CB -1.162 36.822 38.000 -0.027 0.000 1.060 93 I HN 0.309 nan 8.210 nan 0.000 0.418 94 E N -0.246 119.937 120.200 -0.029 0.000 2.106 94 E HA -0.226 4.123 4.350 -0.001 0.000 0.192 94 E C 2.004 178.588 176.600 -0.027 0.000 0.984 94 E CA 0.918 57.306 56.400 -0.021 0.000 0.806 94 E CB -0.445 29.248 29.700 -0.012 0.000 0.750 94 E HN 0.364 nan 8.360 nan 0.000 0.458 95 M N 1.271 120.849 119.600 -0.037 0.000 2.067 95 M HA -0.043 4.437 4.480 -0.001 0.000 0.260 95 M C 2.118 178.386 176.300 -0.053 0.000 1.069 95 M CA 2.049 57.323 55.300 -0.044 0.000 1.117 95 M CB -0.793 31.777 32.600 -0.049 0.000 1.334 95 M HN 0.008 nan 8.290 nan 0.000 0.407 96 A N -0.156 122.621 122.820 -0.072 0.000 2.024 96 A HA -0.212 4.108 4.320 -0.001 0.000 0.220 96 A C 2.160 179.715 177.584 -0.049 0.000 1.164 96 A CA 2.019 54.009 52.037 -0.078 0.000 0.643 96 A CB -0.792 18.148 19.000 -0.100 0.000 0.806 96 A HN 0.674 nan 8.150 nan 0.000 0.451 97 K N -0.757 119.622 120.400 -0.035 0.000 2.025 97 K HA -0.147 4.172 4.320 -0.001 0.000 0.207 97 K C 2.088 178.680 176.600 -0.014 0.000 1.049 97 K CA 1.414 57.691 56.287 -0.017 0.000 0.933 97 K CB -0.151 32.343 32.500 -0.010 0.000 0.714 97 K HN 0.654 nan 8.250 nan 0.000 0.438 98 E N 1.071 121.259 120.200 -0.021 0.000 2.118 98 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 98 E C 1.937 178.525 176.600 -0.021 0.000 0.992 98 E CA 0.879 57.267 56.400 -0.021 0.000 0.804 98 E CB 0.044 29.729 29.700 -0.025 0.000 0.741 98 E HN 0.209 nan 8.360 nan 0.000 0.458 99 L N -0.216 120.991 121.223 -0.027 0.000 2.093 99 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 99 L C 2.409 179.283 176.870 0.007 0.000 1.085 99 L CA 0.513 55.339 54.840 -0.024 0.000 0.755 99 L CB -0.177 41.855 42.059 -0.045 0.000 0.904 99 L HN 0.086 nan 8.230 nan 0.000 0.435 100 V N -0.572 119.352 119.914 0.017 0.000 2.626 100 V HA -0.192 3.927 4.120 -0.001 0.000 0.252 100 V C 2.529 178.661 176.094 0.062 0.000 1.067 100 V CA 1.380 63.725 62.300 0.076 0.000 1.081 100 V CB -0.296 31.550 31.823 0.038 0.000 0.686 100 V HN 0.401 nan 8.190 nan 0.000 0.468 101 E N -0.035 120.173 120.200 0.014 0.000 2.051 101 E HA -0.143 4.206 4.350 -0.001 0.000 0.189 101 E C 2.137 178.714 176.600 -0.038 0.000 0.979 101 E CA 0.883 57.276 56.400 -0.011 0.000 0.803 101 E CB -0.252 29.440 29.700 -0.013 0.000 0.761 101 E HN 0.420 nan 8.360 nan 0.000 0.451 102 L N 2.076 123.280 121.223 -0.032 0.000 2.043 102 L HA -0.148 4.191 4.340 -0.001 0.000 0.212 102 L C 1.336 178.163 176.870 -0.073 0.000 1.075 102 L CA 1.671 56.483 54.840 -0.046 0.000 0.752 102 L CB -0.509 41.529 42.059 -0.035 0.000 0.891 102 L HN 0.061 nan 8.230 nan 0.000 0.432 103 N N -0.180 118.481 118.700 -0.065 0.000 2.313 103 N HA 0.105 4.844 4.740 -0.001 0.000 0.207 103 N C 0.994 176.245 175.510 -0.431 0.000 1.141 103 N CA 0.783 53.750 53.050 -0.138 0.000 0.830 103 N CB 0.181 38.689 38.487 0.035 0.000 1.008 103 N HN 0.526 nan 8.380 nan 0.000 0.481 104 G N 0.832 109.441 108.800 -0.319 0.000 2.160 104 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.251 104 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.251 104 G C 0.266 174.862 174.900 -0.508 0.000 1.008 104 G CA -0.086 44.773 45.100 -0.402 0.000 0.724 104 G HN 0.369 nan 8.290 nan 0.000 0.514 105 F N 1.249 121.164 119.950 -0.058 0.000 2.695 105 F HA 0.181 4.707 4.527 -0.001 0.000 0.303 105 F C 2.368 178.130 175.800 -0.064 0.000 1.091 105 F CA 0.685 58.644 58.000 -0.068 0.000 1.300 105 F CB 0.211 39.157 39.000 -0.090 0.000 1.071 105 F HN 0.262 nan 8.300 nan 0.000 0.578 106 S N 0.055 115.797 115.700 0.070 0.000 2.413 106 S HA -0.303 4.166 4.470 -0.001 0.000 0.237 106 S C 1.794 176.431 174.600 0.063 0.000 1.044 106 S CA 1.779 60.010 58.200 0.051 0.000 1.024 106 S CB -0.678 62.537 63.200 0.025 0.000 0.829 106 S HN 0.627 nan 8.310 nan 0.000 0.475 107 D N 1.713 122.154 120.400 0.068 0.000 2.137 107 D HA -0.099 4.540 4.640 -0.001 0.000 0.202 107 D C 1.620 177.996 176.300 0.127 0.000 0.970 107 D CA 0.904 54.968 54.000 0.106 0.000 0.837 107 D CB -0.347 40.504 40.800 0.085 0.000 0.981 107 D HN 0.440 nan 8.370 nan 0.000 0.475 108 K N -0.156 120.255 120.400 0.018 0.000 2.305 108 K HA 0.243 4.562 4.320 -0.001 0.000 0.199 108 K C 0.615 176.817 176.600 -0.663 0.000 1.047 108 K CA 0.333 56.494 56.287 -0.211 0.000 0.976 108 K CB 0.729 33.219 32.500 -0.016 0.000 0.765 108 K HN 0.231 nan 8.250 nan 0.000 0.474 109 I N 1.045 121.421 120.570 -0.323 0.000 2.433 109 I HA 0.175 4.344 4.170 -0.001 0.000 0.292 109 I C -0.624 175.439 176.117 -0.089 0.000 1.001 109 I CA -0.657 60.482 61.300 -0.268 0.000 1.119 109 I CB 2.214 40.131 38.000 -0.138 0.000 1.289 109 I HN -0.183 nan 8.210 nan 0.000 0.438 110 T N 7.014 121.562 114.554 -0.011 0.000 2.807 110 T HA 0.610 4.959 4.350 -0.001 0.000 0.279 110 T C -0.346 174.387 174.700 0.055 0.000 0.993 110 T CA -0.489 61.675 62.100 0.106 0.000 0.970 110 T CB 1.304 70.323 68.868 0.252 0.000 0.950 110 T HN 0.285 nan 8.240 nan 0.000 0.441 111 L N 4.050 125.296 121.223 0.039 0.000 2.333 111 L HA 0.601 4.940 4.340 -0.001 0.000 0.280 111 L C -0.794 176.093 176.870 0.027 0.000 1.004 111 L CA -0.907 53.944 54.840 0.018 0.000 0.820 111 L CB 1.439 43.494 42.059 -0.005 0.000 1.247 111 L HN 0.390 nan 8.230 nan 0.000 0.416 112 L N 3.395 124.634 121.223 0.028 0.000 2.333 112 L HA 0.531 4.870 4.340 -0.001 0.000 0.280 112 L C -0.168 176.717 176.870 0.024 0.000 1.004 112 L CA -0.693 54.166 54.840 0.032 0.000 0.820 112 L CB 1.881 43.965 42.059 0.042 0.000 1.247 112 L HN 0.497 nan 8.230 nan 0.000 0.416 113 R N 2.598 123.111 120.500 0.022 0.000 2.234 113 R HA 0.730 5.069 4.340 -0.001 0.000 0.324 113 R C -0.135 176.180 176.300 0.026 0.000 1.054 113 R CA 0.383 56.494 56.100 0.019 0.000 0.912 113 R CB 0.770 31.079 30.300 0.015 0.000 1.030 113 R HN 0.829 nan 8.270 nan 0.000 0.455 114 G N 2.544 111.360 108.800 0.028 0.000 2.359 114 G HA2 0.064 4.023 3.960 -0.001 0.000 0.293 114 G HA3 0.064 4.023 3.960 -0.001 0.000 0.293 114 G C -1.601 173.318 174.900 0.032 0.000 1.300 114 G CA -1.098 44.021 45.100 0.031 0.000 0.888 114 G HN 0.462 nan 8.290 nan 0.000 0.541 115 K N 0.177 120.593 120.400 0.027 0.000 2.172 115 K HA 0.393 4.713 4.320 -0.001 0.000 0.276 115 K C 1.203 177.822 176.600 0.032 0.000 1.013 115 K CA -0.800 55.498 56.287 0.019 0.000 0.913 115 K CB 2.244 34.741 32.500 -0.006 0.000 1.055 115 K HN 0.321 nan 8.250 nan 0.000 0.461 116 L N 3.274 124.528 121.223 0.053 0.000 2.103 116 L HA -0.274 4.065 4.340 -0.001 0.000 0.215 116 L C 1.507 178.481 176.870 0.173 0.000 1.080 116 L CA 2.034 56.951 54.840 0.128 0.000 0.764 116 L CB -0.290 41.906 42.059 0.229 0.000 0.890 116 L HN 0.663 nan 8.230 nan 0.000 0.435 117 E N -0.642 119.564 120.200 0.011 0.000 2.150 117 E HA -0.154 4.195 4.350 -0.001 0.000 0.193 117 E C 1.436 178.078 176.600 0.071 0.000 0.985 117 E CA 1.314 57.699 56.400 -0.024 0.000 0.814 117 E CB -0.210 29.337 29.700 -0.255 0.000 0.752 117 E HN 0.545 nan 8.360 nan 0.000 0.466 118 D N -0.188 120.242 120.400 0.051 0.000 2.340 118 D HA 0.022 4.661 4.640 -0.001 0.000 0.220 118 D C -0.402 175.948 176.300 0.084 0.000 1.039 118 D CA 0.216 54.252 54.000 0.060 0.000 0.866 118 D CB 0.514 41.336 40.800 0.037 0.000 0.913 118 D HN -0.030 nan 8.370 nan 0.000 0.523 119 V N 1.604 121.579 119.914 0.102 0.000 2.384 119 V HA 0.067 4.186 4.120 -0.001 0.000 0.287 119 V C -0.067 176.097 176.094 0.117 0.000 1.020 119 V CA -0.892 61.467 62.300 0.098 0.000 0.850 119 V CB 1.999 33.863 31.823 0.069 0.000 0.987 119 V HN 0.188 nan 8.190 nan 0.000 0.436 120 H N 5.678 124.780 119.070 0.053 0.000 2.934 120 H HA 0.296 4.851 4.556 -0.001 0.000 0.273 120 H C -0.516 174.818 175.328 0.010 0.000 1.121 120 H CA -0.674 55.402 56.048 0.048 0.000 1.451 120 H CB 0.986 30.771 29.762 0.038 0.000 1.469 120 H HN 0.432 nan 8.280 nan 0.000 0.476 121 L N 8.958 130.155 121.223 -0.042 0.000 2.559 121 L HA 0.002 4.341 4.340 -0.001 0.000 0.274 121 L C -1.059 175.902 176.870 0.152 0.000 1.205 121 L CA -0.687 54.140 54.840 -0.022 0.000 0.907 121 L CB 0.542 42.441 42.059 -0.267 0.000 1.153 121 L HN 0.601 nan 8.230 nan 0.000 0.490 122 P HA -0.123 nan 4.420 nan 0.000 0.220 122 P C -0.132 177.051 177.300 -0.195 0.000 1.148 122 P CA 1.263 64.368 63.100 0.008 0.000 0.803 122 P CB 0.122 31.811 31.700 -0.018 0.000 0.782 123 F N 0.139 120.097 119.950 0.014 0.000 2.451 123 F HA 0.338 4.864 4.527 -0.001 0.000 0.367 123 F C -1.544 174.262 175.800 0.009 0.000 1.100 123 F CA -2.340 55.667 58.000 0.012 0.000 1.171 123 F CB 1.302 40.302 39.000 -0.001 0.000 1.405 123 F HN -0.165 nan 8.300 nan 0.000 0.482 124 P HA -0.148 nan 4.420 nan 0.000 0.231 124 P C -0.129 177.310 177.300 0.231 0.000 1.154 124 P CA 1.033 64.229 63.100 0.161 0.000 0.762 124 P CB 0.113 31.889 31.700 0.127 0.000 0.790 125 K N 0.218 120.730 120.400 0.187 0.000 2.572 125 K HA 0.334 4.653 4.320 -0.001 0.000 0.244 125 K C -0.849 175.824 176.600 0.122 0.000 0.965 125 K CA -0.807 55.572 56.287 0.154 0.000 0.943 125 K CB 2.130 34.694 32.500 0.108 0.000 1.154 125 K HN -0.196 nan 8.250 nan 0.000 0.447 126 V N 2.835 122.819 119.914 0.117 0.000 2.546 126 V HA 0.061 4.180 4.120 -0.001 0.000 0.284 126 V C 0.746 176.865 176.094 0.041 0.000 1.050 126 V CA -0.019 62.321 62.300 0.066 0.000 0.981 126 V CB 1.414 33.282 31.823 0.074 0.000 0.990 126 V HN 0.609 nan 8.190 nan 0.000 0.474 127 D N 2.931 123.332 120.400 0.002 0.000 2.240 127 D HA 0.246 4.885 4.640 -0.001 0.000 0.206 127 D C 0.122 176.403 176.300 -0.031 0.000 0.963 127 D CA 0.903 54.892 54.000 -0.019 0.000 0.863 127 D CB 0.370 41.140 40.800 -0.051 0.000 0.973 127 D HN 0.427 nan 8.370 nan 0.000 0.501 128 I N 0.933 121.478 120.570 -0.041 0.000 2.619 128 I HA 0.342 4.511 4.170 -0.001 0.000 0.292 128 I C -1.193 174.965 176.117 0.069 0.000 1.100 128 I CA -1.002 60.284 61.300 -0.022 0.000 1.043 128 I CB 3.075 40.931 38.000 -0.240 0.000 1.239 128 I HN -0.149 nan 8.210 nan 0.000 0.420 129 I N 7.524 128.190 120.570 0.159 0.000 2.406 129 I HA 0.559 4.728 4.170 -0.001 0.000 0.290 129 I C -0.983 175.328 176.117 0.323 0.000 0.999 129 I CA -0.624 60.791 61.300 0.192 0.000 1.124 129 I CB 1.307 39.398 38.000 0.152 0.000 1.289 129 I HN 0.545 nan 8.210 nan 0.000 0.441 130 I N 4.014 124.769 120.570 0.307 0.000 2.474 130 I HA 0.736 4.905 4.170 -0.001 0.000 0.294 130 I C -0.813 175.514 176.117 0.350 0.000 1.005 130 I CA -0.416 61.133 61.300 0.416 0.000 1.113 130 I CB 1.940 40.141 38.000 0.336 0.000 1.289 130 I HN 0.565 nan 8.210 nan 0.000 0.436 131 S N 3.599 119.580 115.700 0.469 0.000 2.563 131 S HA 0.179 4.648 4.470 -0.001 0.000 0.279 131 S C -0.991 173.892 174.600 0.472 0.000 1.155 131 S CA -0.564 57.881 58.200 0.407 0.000 0.928 131 S CB 1.746 65.217 63.200 0.452 0.000 1.107 131 S HN 0.810 nan 8.310 nan 0.000 0.462 132 E N 5.343 125.680 120.200 0.230 0.000 2.069 132 E HA 0.105 4.455 4.350 -0.001 0.000 0.254 132 E C 0.847 177.602 176.600 0.259 0.000 1.088 132 E CA -0.498 56.034 56.400 0.221 0.000 1.017 132 E CB -0.031 29.689 29.700 0.034 0.000 1.226 132 E HN 0.861 nan 8.360 nan 0.000 0.458 133 W N 2.926 124.372 121.300 0.244 0.000 2.576 133 W HA 0.058 4.717 4.660 -0.001 0.000 0.270 133 W C 0.171 176.775 176.519 0.141 0.000 1.255 133 W CA -0.421 57.016 57.345 0.153 0.000 1.314 133 W CB -0.573 28.935 29.460 0.081 0.000 1.101 133 W HN 0.167 nan 8.180 nan 0.000 0.595 134 M N 2.292 121.639 119.600 -0.420 0.000 2.245 134 M HA 0.265 4.745 4.480 -0.001 0.000 0.335 134 M C 0.763 177.135 176.300 0.119 0.000 1.155 134 M CA 1.318 56.324 55.300 -0.490 0.000 1.055 134 M CB 0.230 32.251 32.600 -0.964 0.000 1.670 134 M HN 0.042 nan 8.290 nan 0.000 0.447 135 G N 0.638 109.467 108.800 0.048 0.000 3.016 135 G HA2 0.474 4.433 3.960 -0.001 0.000 0.270 135 G HA3 0.474 4.433 3.960 -0.001 0.000 0.270 135 G C -0.257 174.849 174.900 0.344 0.000 1.352 135 G CA -0.610 44.606 45.100 0.194 0.000 1.060 135 G HN 0.677 nan 8.290 nan 0.000 0.538 136 Y N -0.503 120.147 120.300 0.582 0.000 2.114 136 Y HA -0.091 4.459 4.550 -0.001 0.000 0.282 136 Y C 1.718 177.964 175.900 0.577 0.000 1.165 136 Y CA 1.334 59.780 58.100 0.576 0.000 1.148 136 Y CB -0.312 38.402 38.460 0.424 0.000 0.972 136 Y HN 0.320 nan 8.280 nan 0.000 0.504 137 F N 0.196 120.449 119.950 0.505 0.000 2.975 137 F HA 0.328 4.854 4.527 -0.001 0.000 0.311 137 F C 0.957 176.911 175.800 0.258 0.000 1.239 137 F CA -0.598 57.645 58.000 0.404 0.000 1.282 137 F CB -0.135 39.083 39.000 0.365 0.000 1.071 137 F HN 0.007 nan 8.300 nan 0.000 0.516 138 L N -0.152 121.019 121.223 -0.086 0.000 3.419 138 L HA -0.410 3.929 4.340 -0.001 0.000 0.211 138 L C 0.625 177.412 176.870 -0.138 0.000 4.425 138 L CA 2.634 57.069 54.840 -0.675 0.000 0.584 138 L CB -1.124 40.564 42.059 -0.618 0.000 3.534 138 L HN 0.361 nan 8.230 nan 0.000 0.751 139 L N -1.283 119.979 121.223 0.065 0.000 2.591 139 L HA 0.012 4.351 4.340 -0.001 0.000 0.228 139 L C 1.846 178.880 176.870 0.273 0.000 1.133 139 L CA 0.662 55.605 54.840 0.171 0.000 0.880 139 L CB -0.451 41.722 42.059 0.189 0.000 1.033 139 L HN 0.594 nan 8.230 nan 0.000 0.450 140 Y N 1.738 122.199 120.300 0.269 0.000 2.271 140 Y HA -0.175 4.375 4.550 -0.001 0.000 0.244 140 Y C 1.198 177.220 175.900 0.203 0.000 1.040 140 Y CA 1.224 59.491 58.100 0.278 0.000 1.040 140 Y CB 0.252 38.928 38.460 0.360 0.000 1.009 140 Y HN 0.039 nan 8.280 nan 0.000 0.478 141 E N 1.668 121.588 120.200 -0.466 0.000 2.360 141 E HA 0.147 4.496 4.350 -0.001 0.000 0.253 141 E C -0.697 175.854 176.600 -0.082 0.000 1.189 141 E CA -0.309 55.855 56.400 -0.393 0.000 1.252 141 E CB 0.152 29.593 29.700 -0.432 0.000 1.408 141 E HN 0.318 nan 8.360 nan 0.000 0.464 142 S N 0.297 116.000 115.700 0.004 0.000 2.632 142 S HA 0.284 4.754 4.470 -0.001 0.000 0.271 142 S C 0.837 175.518 174.600 0.134 0.000 1.260 142 S CA -0.664 57.615 58.200 0.132 0.000 1.010 142 S CB 1.226 64.561 63.200 0.226 0.000 0.965 142 S HN 0.350 nan 8.310 nan 0.000 0.534 143 M N 1.553 121.292 119.600 0.232 0.000 2.453 143 M HA 0.158 4.637 4.480 -0.001 0.000 0.239 143 M C 1.411 177.753 176.300 0.069 0.000 1.151 143 M CA -0.102 55.293 55.300 0.159 0.000 0.989 143 M CB -0.354 32.366 32.600 0.200 0.000 1.548 143 M HN 0.876 nan 8.290 nan 0.000 0.479 144 M N 1.533 121.132 119.600 -0.003 0.000 2.108 144 M HA -0.247 4.232 4.480 -0.001 0.000 0.257 144 M C 1.190 177.331 176.300 -0.265 0.000 1.071 144 M CA 2.162 57.234 55.300 -0.380 0.000 1.093 144 M CB -0.327 32.015 32.600 -0.431 0.000 1.345 144 M HN 0.166 nan 8.290 nan 0.000 0.403 145 D N -0.625 119.692 120.400 -0.139 0.000 2.092 145 D HA -0.152 4.487 4.640 -0.001 0.000 0.193 145 D C 1.921 178.193 176.300 -0.047 0.000 0.994 145 D CA 2.260 56.200 54.000 -0.099 0.000 0.828 145 D CB -0.663 40.094 40.800 -0.071 0.000 0.963 145 D HN 0.447 nan 8.370 nan 0.000 0.450 146 T N 0.698 115.241 114.554 -0.018 0.000 2.867 146 T HA -0.064 4.285 4.350 -0.001 0.000 0.268 146 T C 2.223 176.974 174.700 0.086 0.000 1.057 146 T CA 0.415 62.548 62.100 0.055 0.000 1.136 146 T CB -0.131 68.770 68.868 0.055 0.000 0.874 146 T HN -0.026 nan 8.240 nan 0.000 0.466 147 V N 1.390 121.289 119.914 -0.026 0.000 2.379 147 V HA -0.025 4.094 4.120 -0.001 0.000 0.245 147 V C 2.410 178.450 176.094 -0.091 0.000 1.044 147 V CA 1.229 63.489 62.300 -0.067 0.000 1.036 147 V CB -0.524 31.153 31.823 -0.244 0.000 0.664 147 V HN 0.460 nan 8.190 nan 0.000 0.453 148 L N -1.236 119.901 121.223 -0.144 0.000 2.141 148 L HA -0.186 4.153 4.340 -0.001 0.000 0.209 148 L C 2.476 179.297 176.870 -0.081 0.000 1.094 148 L CA 1.788 56.549 54.840 -0.131 0.000 0.763 148 L CB -0.737 41.226 42.059 -0.160 0.000 0.908 148 L HN 0.413 nan 8.230 nan 0.000 0.437 149 Y N 1.168 121.382 120.300 -0.144 0.000 2.128 149 Y HA -0.302 4.247 4.550 -0.001 0.000 0.284 149 Y C 2.546 178.385 175.900 -0.100 0.000 1.154 149 Y CA 1.400 59.392 58.100 -0.179 0.000 1.149 149 Y CB -0.313 38.061 38.460 -0.143 0.000 0.976 149 Y HN 0.092 nan 8.280 nan 0.000 0.505 150 A N 1.317 124.152 122.820 0.025 0.000 1.883 150 A HA -0.235 4.084 4.320 -0.001 0.000 0.217 150 A C 2.431 180.023 177.584 0.013 0.000 1.186 150 A CA 1.997 54.098 52.037 0.106 0.000 0.624 150 A CB -0.890 18.221 19.000 0.185 0.000 0.822 150 A HN 0.499 nan 8.150 nan 0.000 0.444 151 R N 0.158 120.639 120.500 -0.031 0.000 2.081 151 R HA -0.168 4.171 4.340 -0.001 0.000 0.235 151 R C 1.092 177.337 176.300 -0.091 0.000 1.131 151 R CA 2.204 58.279 56.100 -0.041 0.000 0.960 151 R CB -0.942 29.327 30.300 -0.052 0.000 0.856 151 R HN 0.445 nan 8.270 nan 0.000 0.436 152 D N -0.376 119.929 120.400 -0.158 0.000 2.178 152 D HA -0.109 4.531 4.640 -0.001 0.000 0.202 152 D C 1.527 177.749 176.300 -0.131 0.000 0.974 152 D CA 1.170 55.078 54.000 -0.153 0.000 0.841 152 D CB -0.177 40.505 40.800 -0.196 0.000 0.953 152 D HN 0.583 nan 8.370 nan 0.000 0.478 153 H N -2.422 116.309 119.070 -0.566 0.000 2.740 153 H HA 0.116 4.671 4.556 -0.001 0.000 0.265 153 H C 0.500 175.295 175.328 -0.887 0.000 0.978 153 H CA 0.210 55.760 56.048 -0.830 0.000 1.198 153 H CB 0.839 29.786 29.762 -1.358 0.000 1.467 153 H HN 0.172 nan 8.280 nan 0.000 0.511 154 Y N -0.719 119.547 120.300 -0.056 0.000 2.666 154 Y HA 0.147 4.696 4.550 -0.001 0.000 0.260 154 Y C -0.297 175.590 175.900 -0.021 0.000 1.089 154 Y CA -0.470 57.607 58.100 -0.038 0.000 1.246 154 Y CB 0.916 39.365 38.460 -0.018 0.000 1.353 154 Y HN -0.042 nan 8.280 nan 0.000 0.558 155 L N 1.804 123.074 121.223 0.079 0.000 2.312 155 L HA 0.439 4.778 4.340 -0.001 0.000 0.281 155 L C 0.385 177.269 176.870 0.025 0.000 1.070 155 L CA -1.081 53.794 54.840 0.057 0.000 0.805 155 L CB 1.253 43.336 42.059 0.039 0.000 1.174 155 L HN 0.082 nan 8.230 nan 0.000 0.434 156 V N 2.876 122.805 119.914 0.025 0.000 2.266 156 V HA 0.133 4.252 4.120 -0.001 0.000 0.240 156 V C 1.166 177.261 176.094 0.001 0.000 1.225 156 V CA 0.559 62.866 62.300 0.011 0.000 1.237 156 V CB -1.293 30.538 31.823 0.014 0.000 1.343 156 V HN 1.071 nan 8.190 nan 0.000 0.496 157 E N 3.854 124.049 120.200 -0.007 0.000 4.579 157 E HA -0.353 3.997 4.350 -0.001 0.000 0.194 157 E C 1.486 178.078 176.600 -0.013 0.000 1.375 157 E CA 2.457 58.849 56.400 -0.013 0.000 2.197 157 E CB -1.351 28.341 29.700 -0.013 0.000 1.934 157 E HN 0.933 nan 8.360 nan 0.000 0.272 158 G N 0.637 109.431 108.800 -0.009 0.000 3.518 158 G HA2 0.465 4.424 3.960 -0.001 0.000 0.273 158 G HA3 0.465 4.424 3.960 -0.001 0.000 0.273 158 G C 0.327 175.223 174.900 -0.007 0.000 1.199 158 G CA 0.225 45.319 45.100 -0.010 0.000 0.899 158 G HN 0.492 nan 8.290 nan 0.000 0.533 159 G N 0.061 108.859 108.800 -0.003 0.000 2.554 159 G HA2 0.378 4.337 3.960 -0.001 0.000 0.238 159 G HA3 0.378 4.337 3.960 -0.001 0.000 0.238 159 G C 0.032 174.938 174.900 0.010 0.000 1.259 159 G CA -0.489 44.614 45.100 0.004 0.000 0.843 159 G HN 0.307 nan 8.290 nan 0.000 0.582 160 L N 1.430 122.671 121.223 0.030 0.000 2.290 160 L HA 0.365 4.704 4.340 -0.001 0.000 0.284 160 L C 0.166 177.120 176.870 0.139 0.000 1.078 160 L CA -0.257 54.619 54.840 0.060 0.000 0.815 160 L CB 0.958 43.094 42.059 0.129 0.000 1.162 160 L HN 0.291 nan 8.230 nan 0.000 0.435 161 I N 3.285 123.891 120.570 0.059 0.000 2.354 161 I HA 0.302 4.472 4.170 -0.001 0.000 0.292 161 I C -0.750 175.441 176.117 0.123 0.000 0.989 161 I CA -0.216 61.170 61.300 0.143 0.000 1.188 161 I CB 1.326 39.355 38.000 0.048 0.000 1.342 161 I HN 0.382 nan 8.210 nan 0.000 0.457 162 F N 7.790 127.896 119.950 0.260 0.000 2.325 162 F HA 0.389 4.915 4.527 -0.001 0.000 0.369 162 F C -2.052 173.989 175.800 0.400 0.000 1.095 162 F CA -2.048 56.188 58.000 0.394 0.000 1.082 162 F CB 1.230 40.592 39.000 0.603 0.000 1.289 162 F HN 0.237 nan 8.300 nan 0.000 0.462 163 P HA 0.174 nan 4.420 nan 0.000 0.278 163 P C -0.492 176.724 177.300 -0.139 0.000 1.266 163 P CA -0.296 62.459 63.100 -0.576 0.000 0.807 163 P CB 1.718 32.612 31.700 -1.345 0.000 1.094 164 D N -1.461 118.815 120.400 -0.207 0.000 2.454 164 D HA 0.103 4.742 4.640 -0.001 0.000 0.214 164 D C -0.006 176.252 176.300 -0.070 0.000 1.088 164 D CA 0.656 54.597 54.000 -0.098 0.000 0.855 164 D CB 0.232 40.962 40.800 -0.116 0.000 1.025 164 D HN 0.254 nan 8.370 nan 0.000 0.502 165 K N -0.125 120.214 120.400 -0.101 0.000 2.371 165 K HA 0.654 4.973 4.320 -0.001 0.000 0.251 165 K C -0.947 175.616 176.600 -0.062 0.000 0.934 165 K CA -0.780 55.471 56.287 -0.060 0.000 0.798 165 K CB 2.653 35.109 32.500 -0.073 0.000 1.204 165 K HN 0.292 nan 8.250 nan 0.000 0.427 166 C N -0.770 118.532 119.300 0.004 0.000 3.173 166 C HA 0.851 5.310 4.460 -0.001 0.000 0.310 166 C C -0.839 174.129 174.990 -0.036 0.000 1.306 166 C CA -0.962 58.051 59.018 -0.008 0.000 1.426 166 C CB 1.073 28.843 27.740 0.051 0.000 1.800 166 C HN 0.864 nan 8.230 nan 0.000 0.470 167 S N 0.430 116.102 115.700 -0.048 0.000 2.541 167 S HA 0.793 5.262 4.470 -0.001 0.000 0.271 167 S C -1.247 173.304 174.600 -0.083 0.000 1.133 167 S CA -0.613 57.496 58.200 -0.151 0.000 0.876 167 S CB 0.922 64.048 63.200 -0.123 0.000 1.105 167 S HN 0.869 nan 8.310 nan 0.000 0.470 168 I N 2.585 122.969 120.570 -0.311 0.000 2.392 168 I HA 0.529 4.698 4.170 -0.001 0.000 0.295 168 I C -0.392 175.455 176.117 -0.449 0.000 0.985 168 I CA -0.502 60.627 61.300 -0.286 0.000 1.221 168 I CB 1.176 38.920 38.000 -0.427 0.000 1.366 168 I HN 0.703 nan 8.210 nan 0.000 0.467 169 H N 5.074 123.760 119.070 -0.641 0.000 2.855 169 H HA 0.831 5.386 4.556 -0.001 0.000 0.363 169 H C -1.008 173.734 175.328 -0.977 0.000 1.185 169 H CA -0.699 54.818 56.048 -0.884 0.000 1.174 169 H CB 1.772 30.756 29.762 -1.297 0.000 1.857 169 H HN 0.362 nan 8.280 nan 0.000 0.565 170 L N -1.173 119.649 121.223 -0.669 0.000 2.568 170 L HA 1.033 5.373 4.340 -0.001 0.000 0.257 170 L C -1.102 175.716 176.870 -0.086 0.000 1.024 170 L CA -1.245 53.359 54.840 -0.393 0.000 0.854 170 L CB 1.155 43.025 42.059 -0.314 0.000 1.460 170 L HN 0.846 nan 8.230 nan 0.000 0.409 171 A N -0.824 122.087 122.820 0.152 0.000 2.601 171 A HA 0.844 5.163 4.320 -0.001 0.000 0.291 171 A C -0.359 177.326 177.584 0.169 0.000 1.075 171 A CA -0.241 51.929 52.037 0.222 0.000 0.671 171 A CB 0.771 19.991 19.000 0.366 0.000 1.277 171 A HN 1.499 nan 8.150 nan 0.000 0.417 172 G N -0.574 108.326 108.800 0.165 0.000 2.442 172 G HA2 0.558 4.517 3.960 -0.001 0.000 0.249 172 G HA3 0.558 4.517 3.960 -0.001 0.000 0.249 172 G C -0.590 174.362 174.900 0.087 0.000 1.263 172 G CA 0.048 45.226 45.100 0.129 0.000 0.846 172 G HN 1.435 nan 8.290 nan 0.000 0.555 173 L N 0.861 122.108 121.223 0.040 0.000 2.341 173 L HA 0.543 4.882 4.340 -0.001 0.000 0.278 173 L C -0.219 176.672 176.870 0.034 0.000 1.005 173 L CA -0.863 53.994 54.840 0.029 0.000 0.818 173 L CB 2.046 44.116 42.059 0.019 0.000 1.259 173 L HN 0.425 nan 8.230 nan 0.000 0.418 174 E N 3.224 123.445 120.200 0.035 0.000 2.130 174 E HA 0.187 4.536 4.350 -0.001 0.000 0.284 174 E C -1.146 175.484 176.600 0.050 0.000 1.018 174 E CA 0.129 56.550 56.400 0.035 0.000 0.817 174 E CB 1.197 30.915 29.700 0.029 0.000 1.078 174 E HN 0.701 nan 8.360 nan 0.000 0.396 175 D N 2.161 122.599 120.400 0.064 0.000 2.712 175 D HA 0.132 4.772 4.640 -0.001 0.000 0.300 175 D C 0.735 177.078 176.300 0.073 0.000 1.521 175 D CA 0.085 54.149 54.000 0.107 0.000 0.790 175 D CB 0.412 41.351 40.800 0.232 0.000 1.155 175 D HN 0.252 nan 8.370 nan 0.000 0.456 176 S N 0.187 115.900 115.700 0.022 0.000 2.393 176 S HA -0.354 4.115 4.470 -0.001 0.000 0.235 176 S C 1.795 176.405 174.600 0.015 0.000 1.061 176 S CA 1.792 59.990 58.200 -0.003 0.000 1.129 176 S CB -0.283 62.919 63.200 0.004 0.000 1.011 176 S HN 0.337 nan 8.310 nan 0.000 0.436 177 Q N 0.305 120.134 119.800 0.048 0.000 1.985 177 Q HA -0.179 4.160 4.340 -0.001 0.000 0.207 177 Q C 1.920 177.979 176.000 0.100 0.000 0.996 177 Q CA 2.146 57.987 55.803 0.064 0.000 0.851 177 Q CB -0.806 27.977 28.738 0.075 0.000 0.921 177 Q HN 0.717 nan 8.270 nan 0.000 0.418 178 Y N 0.389 120.693 120.300 0.006 0.000 2.145 178 Y HA -0.227 4.322 4.550 -0.001 0.000 0.286 178 Y C 2.326 178.242 175.900 0.026 0.000 1.145 178 Y CA 2.110 60.225 58.100 0.026 0.000 1.148 178 Y CB -0.086 38.407 38.460 0.055 0.000 0.981 178 Y HN 0.127 nan 8.280 nan 0.000 0.507 179 K N 0.050 120.446 120.400 -0.008 0.000 2.063 179 K HA -0.234 4.085 4.320 -0.001 0.000 0.208 179 K C 1.461 177.955 176.600 -0.178 0.000 1.048 179 K CA 2.213 58.369 56.287 -0.219 0.000 0.928 179 K CB -0.249 31.953 32.500 -0.498 0.000 0.713 179 K HN 0.317 nan 8.250 nan 0.000 0.442 180 D N 0.511 120.844 120.400 -0.112 0.000 2.117 180 D HA -0.137 4.502 4.640 -0.001 0.000 0.198 180 D C 1.901 178.159 176.300 -0.071 0.000 0.982 180 D CA 1.001 54.958 54.000 -0.072 0.000 0.828 180 D CB -0.003 40.771 40.800 -0.042 0.000 0.967 180 D HN 0.237 nan 8.370 nan 0.000 0.464 181 E N 0.968 121.111 120.200 -0.095 0.000 2.038 181 E HA -0.164 4.185 4.350 -0.001 0.000 0.195 181 E C 1.991 178.505 176.600 -0.143 0.000 1.000 181 E CA 0.843 57.178 56.400 -0.108 0.000 0.803 181 E CB -0.283 29.346 29.700 -0.118 0.000 0.750 181 E HN 0.299 nan 8.360 nan 0.000 0.448 182 K N 0.717 120.969 120.400 -0.247 0.000 2.074 182 K HA -0.091 4.228 4.320 -0.001 0.000 0.209 182 K C 2.415 179.059 176.600 0.073 0.000 1.048 182 K CA 0.882 57.074 56.287 -0.158 0.000 0.926 182 K CB -0.492 31.901 32.500 -0.178 0.000 0.713 182 K HN 0.228 nan 8.250 nan 0.000 0.444 183 L N 0.636 121.903 121.223 0.074 0.000 2.179 183 L HA -0.086 4.253 4.340 -0.001 0.000 0.208 183 L C 2.277 179.248 176.870 0.168 0.000 1.096 183 L CA 0.813 55.765 54.840 0.187 0.000 0.779 183 L CB -0.543 41.571 42.059 0.092 0.000 0.922 183 L HN 0.208 nan 8.230 nan 0.000 0.443 184 N N 0.279 119.013 118.700 0.056 0.000 2.120 184 N HA -0.306 4.434 4.740 -0.001 0.000 0.188 184 N C 1.982 177.477 175.510 -0.025 0.000 1.024 184 N CA 1.267 54.327 53.050 0.017 0.000 0.852 184 N CB -0.334 38.140 38.487 -0.022 0.000 1.003 184 N HN 0.254 nan 8.380 nan 0.000 0.424 185 Y N -0.288 119.883 120.300 -0.214 0.000 2.181 185 Y HA -0.244 4.305 4.550 -0.001 0.000 0.284 185 Y C 1.075 176.697 175.900 -0.463 0.000 1.179 185 Y CA 2.040 59.876 58.100 -0.441 0.000 1.179 185 Y CB -0.542 37.475 38.460 -0.739 0.000 0.973 185 Y HN 0.258 nan 8.280 nan 0.000 0.519 186 W N 0.008 121.288 121.300 -0.032 0.000 2.937 186 W HA -0.044 4.615 4.660 -0.001 0.000 0.245 186 W C 2.184 178.690 176.519 -0.023 0.000 1.306 186 W CA 0.242 57.566 57.345 -0.034 0.000 1.470 186 W CB -0.140 29.417 29.460 0.161 0.000 1.132 186 W HN 0.035 nan 8.180 nan 0.000 0.675 187 Q N 0.088 119.940 119.800 0.087 0.000 2.050 187 Q HA -0.142 4.198 4.340 -0.001 0.000 0.202 187 Q C 0.290 176.284 176.000 -0.008 0.000 0.980 187 Q CA 1.424 57.260 55.803 0.054 0.000 0.840 187 Q CB -0.231 28.509 28.738 0.004 0.000 0.898 187 Q HN 0.213 nan 8.270 nan 0.000 0.424 188 D N -0.409 119.889 120.400 -0.170 0.000 2.575 188 D HA 0.225 4.864 4.640 -0.001 0.000 0.250 188 D C -1.418 174.612 176.300 -0.450 0.000 1.279 188 D CA -0.241 53.637 54.000 -0.204 0.000 0.925 188 D CB 1.507 42.193 40.800 -0.191 0.000 1.261 188 D HN -0.247 nan 8.370 nan 0.000 0.567 189 V N 5.924 125.601 119.914 -0.394 0.000 2.294 189 V HA 0.140 4.260 4.120 -0.001 0.000 0.272 189 V C -0.271 175.619 176.094 -0.339 0.000 1.027 189 V CA -0.429 61.471 62.300 -0.667 0.000 0.823 189 V CB 0.070 31.331 31.823 -0.937 0.000 1.030 189 V HN 0.644 nan 8.190 nan 0.000 0.457 190 Y N 3.788 123.969 120.300 -0.199 0.000 3.978 190 Y HA -0.277 4.272 4.550 -0.001 0.000 0.219 190 Y C 1.666 177.418 175.900 -0.247 0.000 1.153 190 Y CA 1.454 59.475 58.100 -0.132 0.000 1.718 190 Y CB -1.632 36.824 38.460 -0.007 0.000 1.541 190 Y HN 0.972 nan 8.280 nan 0.000 0.640 191 G N -2.410 106.251 108.800 -0.231 0.000 2.279 191 G HA2 -0.301 3.658 3.960 -0.001 0.000 0.223 191 G HA3 -0.301 3.658 3.960 -0.001 0.000 0.223 191 G C 0.178 174.896 174.900 -0.304 0.000 1.015 191 G CA -0.162 44.744 45.100 -0.324 0.000 0.621 191 G HN 0.354 nan 8.290 nan 0.000 0.506 192 F N 2.084 122.100 119.950 0.109 0.000 2.399 192 F HA 0.505 5.031 4.527 -0.001 0.000 0.342 192 F C 0.681 176.632 175.800 0.252 0.000 1.106 192 F CA -0.323 57.800 58.000 0.205 0.000 1.196 192 F CB 0.906 40.120 39.000 0.355 0.000 1.163 192 F HN 0.019 nan 8.300 nan 0.000 0.547 193 D N 2.162 122.798 120.400 0.394 0.000 2.339 193 D HA 0.019 4.658 4.640 -0.001 0.000 0.256 193 D C -0.573 175.978 176.300 0.417 0.000 1.214 193 D CA 0.111 54.296 54.000 0.308 0.000 0.877 193 D CB 0.213 41.121 40.800 0.181 0.000 1.111 193 D HN 0.343 nan 8.370 nan 0.000 0.478 194 Y N 2.335 122.760 120.300 0.207 0.000 2.756 194 Y HA 0.159 4.708 4.550 -0.001 0.000 0.300 194 Y C 2.051 178.135 175.900 0.307 0.000 1.113 194 Y CA -0.299 57.982 58.100 0.300 0.000 1.291 194 Y CB 0.076 38.785 38.460 0.416 0.000 1.175 194 Y HN 0.358 nan 8.280 nan 0.000 0.534 195 S N 1.145 117.025 115.700 0.300 0.000 2.380 195 S HA -0.177 4.292 4.470 -0.001 0.000 0.229 195 S C -0.465 174.211 174.600 0.126 0.000 1.043 195 S CA 1.677 59.998 58.200 0.202 0.000 1.038 195 S CB -0.999 62.273 63.200 0.120 0.000 0.872 195 S HN 0.438 nan 8.310 nan 0.000 0.456 196 P HA -0.070 nan 4.420 nan 0.000 0.221 196 P C 0.865 178.060 177.300 -0.175 0.000 1.145 196 P CA 0.901 63.965 63.100 -0.060 0.000 0.795 196 P CB -0.213 31.422 31.700 -0.108 0.000 0.775 197 F N -0.702 119.087 119.950 -0.267 0.000 2.293 197 F HA -0.126 4.400 4.527 -0.001 0.000 0.300 197 F C 2.387 177.938 175.800 -0.416 0.000 1.086 197 F CA 0.834 58.519 58.000 -0.526 0.000 1.375 197 F CB -0.976 37.298 39.000 -1.210 0.000 1.045 197 F HN -0.260 nan 8.300 nan 0.000 0.516 198 V N 1.330 121.221 119.914 -0.039 0.000 2.255 198 V HA -0.247 3.872 4.120 -0.001 0.000 0.247 198 V C -0.276 175.770 176.094 -0.080 0.000 1.051 198 V CA 2.148 64.456 62.300 0.014 0.000 1.018 198 V CB -1.758 30.112 31.823 0.078 0.000 0.641 198 V HN 0.166 nan 8.190 nan 0.000 0.445 199 P HA -0.130 nan 4.420 nan 0.000 0.218 199 P C 1.903 178.896 177.300 -0.510 0.000 1.149 199 P CA 1.117 64.012 63.100 -0.343 0.000 0.817 199 P CB -0.060 31.437 31.700 -0.339 0.000 0.785 200 L N -0.382 120.637 121.223 -0.339 0.000 2.042 200 L HA -0.149 4.190 4.340 -0.001 0.000 0.210 200 L C 2.391 179.205 176.870 -0.093 0.000 1.076 200 L CA 1.753 56.448 54.840 -0.242 0.000 0.749 200 L CB -1.117 40.741 42.059 -0.334 0.000 0.893 200 L HN -0.204 nan 8.230 nan 0.000 0.432 201 V N -0.736 119.155 119.914 -0.038 0.000 2.358 201 V HA -0.285 3.834 4.120 -0.001 0.000 0.246 201 V C 2.428 178.609 176.094 0.145 0.000 1.047 201 V CA 1.747 64.109 62.300 0.102 0.000 1.035 201 V CB -0.517 31.414 31.823 0.180 0.000 0.658 201 V HN 0.391 nan 8.190 nan 0.000 0.452 202 L N -0.675 120.599 121.223 0.085 0.000 2.191 202 L HA -0.151 4.188 4.340 -0.001 0.000 0.212 202 L C 2.316 179.341 176.870 0.257 0.000 1.103 202 L CA 1.064 56.019 54.840 0.192 0.000 0.769 202 L CB -0.666 41.450 42.059 0.095 0.000 0.908 202 L HN 0.430 nan 8.230 nan 0.000 0.438 203 H N -0.862 118.257 119.070 0.081 0.000 2.547 203 H HA 0.116 4.671 4.556 -0.001 0.000 0.266 203 H C 0.200 175.624 175.328 0.159 0.000 0.988 203 H CA 0.098 56.167 56.048 0.036 0.000 1.147 203 H CB -0.110 29.624 29.762 -0.046 0.000 1.365 203 H HN 0.230 nan 8.280 nan 0.000 0.589 204 E N 1.973 122.334 120.200 0.268 0.000 2.133 204 E HA 0.259 4.608 4.350 -0.001 0.000 0.274 204 E C -2.556 174.056 176.600 0.019 0.000 0.930 204 E CA -2.567 53.923 56.400 0.150 0.000 0.770 204 E CB 1.260 31.027 29.700 0.111 0.000 1.104 204 E HN -0.006 nan 8.360 nan 0.000 0.403 205 P HA 0.184 nan 4.420 nan 0.000 0.276 205 P C -0.661 176.382 177.300 -0.428 0.000 1.230 205 P CA 0.079 62.860 63.100 -0.532 0.000 0.776 205 P CB 0.582 31.802 31.700 -0.800 0.000 0.888 206 I N 2.241 122.517 120.570 -0.491 0.000 2.377 206 I HA 0.257 4.427 4.170 -0.001 0.000 0.293 206 I C -0.050 175.854 176.117 -0.355 0.000 0.987 206 I CA -1.118 59.976 61.300 -0.343 0.000 1.185 206 I CB 1.812 39.646 38.000 -0.277 0.000 1.341 206 I HN -0.035 nan 8.210 nan 0.000 0.455 207 V N 5.106 124.826 119.914 -0.323 0.000 2.348 207 V HA 0.379 4.498 4.120 -0.001 0.000 0.270 207 V C -0.537 175.409 176.094 -0.247 0.000 1.037 207 V CA 0.042 62.138 62.300 -0.340 0.000 0.872 207 V CB 1.046 32.522 31.823 -0.578 0.000 1.002 207 V HN 0.744 nan 8.190 nan 0.000 0.464 208 D N 2.331 122.620 120.400 -0.185 0.000 2.623 208 D HA 0.418 5.057 4.640 -0.001 0.000 0.241 208 D C -0.630 175.612 176.300 -0.096 0.000 1.241 208 D CA -0.312 53.609 54.000 -0.133 0.000 0.788 208 D CB 2.179 42.885 40.800 -0.156 0.000 1.413 208 D HN 0.422 nan 8.370 nan 0.000 0.429 209 T N 0.799 115.320 114.554 -0.055 0.000 2.780 209 T HA 0.448 4.797 4.350 -0.001 0.000 0.294 209 T C -0.001 174.649 174.700 -0.084 0.000 0.949 209 T CA -0.538 61.539 62.100 -0.040 0.000 1.074 209 T CB 1.014 69.914 68.868 0.052 0.000 0.910 209 T HN 0.165 nan 8.240 nan 0.000 0.501 210 V N 3.834 123.682 119.914 -0.110 0.000 2.465 210 V HA 0.170 4.289 4.120 -0.001 0.000 0.279 210 V C 0.700 176.720 176.094 -0.124 0.000 1.045 210 V CA -0.777 61.452 62.300 -0.119 0.000 0.938 210 V CB 1.072 32.819 31.823 -0.128 0.000 0.986 210 V HN 0.857 nan 8.190 nan 0.000 0.467 211 E N 3.912 124.052 120.200 -0.101 0.000 2.366 211 E HA 0.063 4.412 4.350 -0.001 0.000 0.266 211 E C 1.044 177.576 176.600 -0.114 0.000 1.015 211 E CA -0.137 56.208 56.400 -0.091 0.000 0.906 211 E CB 0.794 30.455 29.700 -0.065 0.000 0.979 211 E HN 0.460 nan 8.360 nan 0.000 0.443 212 R N 3.192 123.611 120.500 -0.134 0.000 2.159 212 R HA -0.277 4.062 4.340 -0.001 0.000 0.252 212 R C 1.236 177.489 176.300 -0.079 0.000 1.144 212 R CA 1.946 57.949 56.100 -0.161 0.000 0.961 212 R CB -0.027 30.225 30.300 -0.081 0.000 0.877 212 R HN 0.469 nan 8.270 nan 0.000 0.444 213 N N 0.476 119.156 118.700 -0.034 0.000 2.513 213 N HA -0.122 4.617 4.740 -0.001 0.000 0.187 213 N C 0.560 176.067 175.510 -0.004 0.000 1.056 213 N CA 1.171 54.218 53.050 -0.005 0.000 0.907 213 N CB -0.271 38.214 38.487 -0.003 0.000 0.954 213 N HN 0.371 nan 8.380 nan 0.000 0.445 214 N N -0.914 117.770 118.700 -0.026 0.000 2.299 214 N HA 0.061 4.800 4.740 -0.001 0.000 0.187 214 N C -0.510 174.995 175.510 -0.008 0.000 1.099 214 N CA 0.014 53.056 53.050 -0.013 0.000 0.867 214 N CB 0.675 39.149 38.487 -0.022 0.000 0.974 214 N HN -0.092 nan 8.380 nan 0.000 0.477 215 V N 2.647 122.542 119.914 -0.031 0.000 2.415 215 V HA 0.068 4.187 4.120 -0.001 0.000 0.267 215 V C 0.682 176.814 176.094 0.064 0.000 1.042 215 V CA -0.062 62.234 62.300 -0.006 0.000 1.000 215 V CB 0.277 32.040 31.823 -0.100 0.000 1.015 215 V HN 0.482 nan 8.190 nan 0.000 0.478 216 N N 2.185 120.933 118.700 0.080 0.000 2.235 216 N HA 0.097 4.836 4.740 -0.001 0.000 0.231 216 N C 0.254 175.835 175.510 0.118 0.000 1.177 216 N CA -0.248 52.858 53.050 0.094 0.000 0.874 216 N CB 0.947 39.477 38.487 0.072 0.000 1.097 216 N HN 0.662 nan 8.380 nan 0.000 0.518 217 T N -1.915 112.726 114.554 0.146 0.000 2.907 217 T HA 0.357 4.706 4.350 -0.001 0.000 0.290 217 T C 0.333 175.142 174.700 0.182 0.000 1.066 217 T CA -0.545 61.652 62.100 0.163 0.000 1.012 217 T CB 1.396 70.376 68.868 0.186 0.000 1.184 217 T HN 0.139 nan 8.240 nan 0.000 0.522 218 T N 0.741 115.396 114.554 0.169 0.000 2.855 218 T HA 0.396 4.745 4.350 -0.001 0.000 0.322 218 T C 0.622 175.449 174.700 0.211 0.000 1.088 218 T CA -0.487 61.714 62.100 0.169 0.000 1.104 218 T CB -0.080 68.870 68.868 0.137 0.000 0.996 218 T HN 1.092 nan 8.240 nan 0.000 0.549 219 S N 0.564 116.406 115.700 0.236 0.000 2.554 219 S HA 0.535 5.004 4.470 -0.001 0.000 0.278 219 S C -0.809 173.896 174.600 0.174 0.000 1.242 219 S CA -0.947 57.415 58.200 0.270 0.000 1.051 219 S CB 1.347 64.808 63.200 0.434 0.000 0.986 219 S HN 0.855 nan 8.310 nan 0.000 0.502 220 D N 0.087 120.543 120.400 0.092 0.000 2.419 220 D HA 0.349 4.988 4.640 -0.001 0.000 0.234 220 D C -1.118 175.118 176.300 -0.106 0.000 1.014 220 D CA -0.661 53.367 54.000 0.047 0.000 0.919 220 D CB 1.756 42.622 40.800 0.109 0.000 1.366 220 D HN 0.594 nan 8.370 nan 0.000 0.490 221 K N 2.942 123.229 120.400 -0.188 0.000 2.248 221 K HA 0.290 4.609 4.320 -0.001 0.000 0.281 221 K C 0.827 177.209 176.600 -0.364 0.000 1.054 221 K CA -0.389 55.590 56.287 -0.514 0.000 0.903 221 K CB 0.829 33.042 32.500 -0.479 0.000 1.077 221 K HN 0.435 nan 8.250 nan 0.000 0.474 222 L N 3.677 124.648 121.223 -0.419 0.000 2.034 222 L HA 0.086 4.425 4.340 -0.001 0.000 0.203 222 L C 0.785 177.447 176.870 -0.346 0.000 1.074 222 L CA 0.691 55.377 54.840 -0.255 0.000 0.748 222 L CB 0.018 41.967 42.059 -0.184 0.000 0.905 222 L HN 0.618 nan 8.230 nan 0.000 0.439 223 I N -1.821 118.404 120.570 -0.576 0.000 3.195 223 I HA 0.339 4.509 4.170 -0.001 0.000 0.313 223 I C -1.240 174.373 176.117 -0.840 0.000 1.237 223 I CA -0.502 60.342 61.300 -0.760 0.000 0.963 223 I CB 2.375 39.667 38.000 -1.180 0.000 1.278 223 I HN 0.023 nan 8.210 nan 0.000 0.460 224 E N 2.598 122.252 120.200 -0.910 0.000 2.366 224 E HA 0.597 4.947 4.350 -0.001 0.000 0.278 224 E C -2.093 174.034 176.600 -0.788 0.000 0.923 224 E CA -0.475 55.501 56.400 -0.706 0.000 0.761 224 E CB 1.553 31.026 29.700 -0.379 0.000 1.231 224 E HN 0.337 nan 8.360 nan 0.000 0.443 225 F N 1.803 121.651 119.950 -0.171 0.000 2.547 225 F HA 0.306 4.832 4.527 -0.001 0.000 0.316 225 F C -0.364 175.363 175.800 -0.122 0.000 1.121 225 F CA -0.998 56.913 58.000 -0.149 0.000 0.911 225 F CB 1.850 40.756 39.000 -0.157 0.000 1.179 225 F HN 0.251 nan 8.300 nan 0.000 0.443 226 D N 3.968 124.416 120.400 0.080 0.000 2.427 226 D HA 0.230 4.870 4.640 -0.001 0.000 0.226 226 D C 0.872 177.156 176.300 -0.026 0.000 1.076 226 D CA -0.159 53.843 54.000 0.003 0.000 0.849 226 D CB 1.211 41.999 40.800 -0.020 0.000 1.052 226 D HN 0.446 nan 8.370 nan 0.000 0.515 227 L N 3.278 124.463 121.223 -0.063 0.000 2.353 227 L HA -0.119 4.220 4.340 -0.001 0.000 0.220 227 L C 1.611 178.419 176.870 -0.103 0.000 1.133 227 L CA 0.709 55.471 54.840 -0.130 0.000 0.798 227 L CB -0.448 41.511 42.059 -0.166 0.000 0.922 227 L HN 0.421 nan 8.230 nan 0.000 0.445 228 N N -0.064 118.594 118.700 -0.071 0.000 2.244 228 N HA -0.112 4.627 4.740 -0.001 0.000 0.183 228 N C 1.777 177.254 175.510 -0.054 0.000 1.016 228 N CA 1.960 54.975 53.050 -0.058 0.000 0.866 228 N CB 0.105 38.564 38.487 -0.047 0.000 0.980 228 N HN 0.486 nan 8.380 nan 0.000 0.430 229 T N -3.111 111.413 114.554 -0.050 0.000 2.955 229 T HA 0.178 4.527 4.350 -0.001 0.000 0.251 229 T C 0.776 175.450 174.700 -0.042 0.000 1.002 229 T CA -0.275 61.800 62.100 -0.041 0.000 0.970 229 T CB -0.202 68.648 68.868 -0.029 0.000 1.091 229 T HN -0.122 nan 8.240 nan 0.000 0.495 230 V N 2.975 122.860 119.914 -0.049 0.000 2.599 230 V HA 0.264 4.383 4.120 -0.001 0.000 0.300 230 V C -0.135 175.908 176.094 -0.084 0.000 1.034 230 V CA -0.195 62.076 62.300 -0.049 0.000 1.115 230 V CB 0.284 32.074 31.823 -0.055 0.000 0.934 230 V HN 0.333 nan 8.190 nan 0.000 0.485 231 K N 5.757 126.120 120.400 -0.061 0.000 2.095 231 K HA 0.423 4.743 4.320 -0.001 0.000 0.252 231 K C 1.147 177.693 176.600 -0.090 0.000 0.977 231 K CA -0.676 55.568 56.287 -0.071 0.000 0.900 231 K CB 1.748 34.223 32.500 -0.042 0.000 1.060 231 K HN 0.603 nan 8.250 nan 0.000 0.449 232 I N 1.031 121.545 120.570 -0.094 0.000 2.315 232 I HA -0.353 3.816 4.170 -0.001 0.000 0.251 232 I C 2.329 178.410 176.117 -0.059 0.000 1.125 232 I CA 1.648 62.889 61.300 -0.098 0.000 1.392 232 I CB -0.474 37.480 38.000 -0.077 0.000 1.065 232 I HN 0.657 nan 8.210 nan 0.000 0.424 233 S N 0.171 115.853 115.700 -0.030 0.000 2.440 233 S HA -0.194 4.275 4.470 -0.001 0.000 0.238 233 S C 1.356 175.974 174.600 0.030 0.000 1.010 233 S CA 1.352 59.552 58.200 -0.000 0.000 0.972 233 S CB -0.395 62.807 63.200 0.004 0.000 0.774 233 S HN 0.426 nan 8.310 nan 0.000 0.501 234 D N 1.325 121.743 120.400 0.029 0.000 2.349 234 D HA 0.196 4.835 4.640 -0.001 0.000 0.215 234 D C 1.631 178.043 176.300 0.186 0.000 1.016 234 D CA 0.249 54.314 54.000 0.108 0.000 0.870 234 D CB -0.139 40.732 40.800 0.120 0.000 0.917 234 D HN 0.434 nan 8.370 nan 0.000 0.524 235 L N 0.409 121.651 121.223 0.031 0.000 2.291 235 L HA 0.041 4.380 4.340 -0.001 0.000 0.214 235 L C 1.252 178.302 176.870 0.299 0.000 1.120 235 L CA 0.266 55.118 54.840 0.020 0.000 0.799 235 L CB -0.288 41.687 42.059 -0.141 0.000 0.925 235 L HN -0.100 nan 8.230 nan 0.000 0.446 236 A N 1.203 124.141 122.820 0.195 0.000 2.671 236 A HA 0.410 4.729 4.320 -0.001 0.000 0.306 236 A C -0.265 177.435 177.584 0.192 0.000 1.473 236 A CA -0.410 51.704 52.037 0.128 0.000 1.155 236 A CB -0.939 18.095 19.000 0.056 0.000 1.123 236 A HN 0.278 nan 8.150 nan 0.000 0.545 237 F N 0.499 120.523 119.950 0.123 0.000 2.572 237 F HA 0.848 5.374 4.527 -0.001 0.000 0.342 237 F C -0.149 175.700 175.800 0.081 0.000 1.064 237 F CA -1.373 56.690 58.000 0.105 0.000 1.008 237 F CB 1.540 40.616 39.000 0.126 0.000 1.303 237 F HN 0.307 nan 8.300 nan 0.000 0.492 238 K N 1.171 121.715 120.400 0.240 0.000 2.507 238 K HA 0.651 4.970 4.320 -0.001 0.000 0.251 238 K C -1.750 174.991 176.600 0.235 0.000 0.943 238 K CA -0.433 55.932 56.287 0.130 0.000 0.794 238 K CB 2.000 34.543 32.500 0.072 0.000 1.188 238 K HN 0.897 nan 8.250 nan 0.000 0.428 239 S N 2.157 118.001 115.700 0.240 0.000 2.588 239 S HA 0.432 4.901 4.470 -0.001 0.000 0.275 239 S C -1.357 173.358 174.600 0.192 0.000 1.130 239 S CA -0.836 57.488 58.200 0.208 0.000 0.855 239 S CB 1.549 64.885 63.200 0.228 0.000 1.116 239 S HN 0.699 nan 8.310 nan 0.000 0.472 240 N N 0.929 119.708 118.700 0.131 0.000 2.466 240 N HA 0.811 5.550 4.740 -0.001 0.000 0.294 240 N C -1.064 174.552 175.510 0.176 0.000 1.129 240 N CA -0.447 52.658 53.050 0.092 0.000 0.931 240 N CB 0.850 39.344 38.487 0.011 0.000 1.193 240 N HN 0.548 nan 8.380 nan 0.000 0.500 241 F N -1.523 118.448 119.950 0.034 0.000 2.654 241 F HA 0.602 5.129 4.527 -0.001 0.000 0.308 241 F C -1.151 174.681 175.800 0.053 0.000 1.108 241 F CA -1.039 56.981 58.000 0.033 0.000 0.957 241 F CB 1.568 40.591 39.000 0.039 0.000 1.309 241 F HN 0.117 nan 8.300 nan 0.000 0.446 242 K N 3.758 124.282 120.400 0.206 0.000 2.482 242 K HA 0.680 4.999 4.320 -0.001 0.000 0.251 242 K C -2.180 174.571 176.600 0.251 0.000 0.936 242 K CA -0.683 55.688 56.287 0.140 0.000 0.791 242 K CB 2.060 34.596 32.500 0.060 0.000 1.213 242 K HN 0.925 nan 8.250 nan 0.000 0.428 243 L N 2.929 124.319 121.223 0.278 0.000 2.356 243 L HA 0.432 4.771 4.340 -0.001 0.000 0.277 243 L C -0.444 176.550 176.870 0.207 0.000 0.996 243 L CA -0.915 54.080 54.840 0.259 0.000 0.822 243 L CB 2.131 44.377 42.059 0.312 0.000 1.256 243 L HN 0.581 nan 8.230 nan 0.000 0.413 244 T N 1.896 116.552 114.554 0.169 0.000 2.771 244 T HA 0.474 4.823 4.350 -0.001 0.000 0.281 244 T C 0.357 175.148 174.700 0.152 0.000 0.982 244 T CA -0.478 61.712 62.100 0.150 0.000 0.978 244 T CB 1.648 70.583 68.868 0.112 0.000 0.930 244 T HN 0.668 nan 8.240 nan 0.000 0.447 245 A N 3.482 126.403 122.820 0.167 0.000 2.553 245 A HA 0.097 4.416 4.320 -0.001 0.000 0.258 245 A C 1.377 179.032 177.584 0.119 0.000 1.069 245 A CA 0.167 52.296 52.037 0.153 0.000 0.767 245 A CB -0.011 19.096 19.000 0.179 0.000 0.997 245 A HN 0.922 nan 8.150 nan 0.000 0.512 246 K N 1.111 121.576 120.400 0.109 0.000 2.296 246 K HA -0.025 4.294 4.320 -0.001 0.000 0.200 246 K C 0.855 177.501 176.600 0.077 0.000 1.048 246 K CA 1.267 57.608 56.287 0.089 0.000 0.966 246 K CB 0.040 32.594 32.500 0.090 0.000 0.754 246 K HN 0.913 nan 8.250 nan 0.000 0.466 247 R N -0.531 120.017 120.500 0.080 0.000 2.733 247 R HA 0.168 4.507 4.340 -0.001 0.000 0.272 247 R C -1.427 174.916 176.300 0.073 0.000 1.029 247 R CA -0.906 55.235 56.100 0.068 0.000 0.888 247 R CB 0.664 30.999 30.300 0.058 0.000 1.251 247 R HN -0.200 nan 8.270 nan 0.000 0.464 248 Q N 1.500 121.338 119.800 0.064 0.000 2.286 248 Q HA 0.161 4.501 4.340 -0.001 0.000 0.267 248 Q C -1.184 174.851 176.000 0.057 0.000 1.028 248 Q CA 0.778 56.621 55.803 0.066 0.000 0.901 248 Q CB 0.607 29.379 28.738 0.058 0.000 1.183 248 Q HN 0.553 nan 8.270 nan 0.000 0.392 249 D N 2.332 122.768 120.400 0.060 0.000 2.738 249 D HA 0.276 4.915 4.640 -0.001 0.000 0.308 249 D C -0.936 175.385 176.300 0.034 0.000 1.311 249 D CA -0.549 53.477 54.000 0.044 0.000 0.799 249 D CB 1.070 41.895 40.800 0.042 0.000 1.332 249 D HN 0.447 nan 8.370 nan 0.000 0.441 250 M N 1.184 120.796 119.600 0.019 0.000 2.264 250 M HA 0.454 4.933 4.480 -0.001 0.000 0.352 250 M C -0.131 176.163 176.300 -0.011 0.000 1.173 250 M CA -0.358 54.941 55.300 -0.003 0.000 1.075 250 M CB 0.768 33.368 32.600 0.001 0.000 1.621 250 M HN 0.272 nan 8.290 nan 0.000 0.457 251 I N 3.163 123.706 120.570 -0.045 0.000 2.328 251 I HA 0.197 4.366 4.170 -0.001 0.000 0.287 251 I C 0.546 176.686 176.117 0.040 0.000 1.012 251 I CA -0.063 61.237 61.300 0.000 0.000 1.195 251 I CB 0.582 38.575 38.000 -0.013 0.000 1.350 251 I HN 0.706 nan 8.210 nan 0.000 0.464 252 N N 3.757 122.466 118.700 0.016 0.000 2.353 252 N HA 0.278 5.017 4.740 -0.001 0.000 0.185 252 N C 0.554 176.012 175.510 -0.087 0.000 1.098 252 N CA -0.098 52.946 53.050 -0.010 0.000 0.872 252 N CB 0.674 39.117 38.487 -0.074 0.000 0.970 252 N HN 0.788 nan 8.380 nan 0.000 0.467 253 G N 0.279 108.884 108.800 -0.324 0.000 2.336 253 G HA2 0.328 4.288 3.960 -0.001 0.000 0.286 253 G HA3 0.328 4.288 3.960 -0.001 0.000 0.286 253 G C -1.866 172.595 174.900 -0.731 0.000 1.269 253 G CA -0.891 43.598 45.100 -1.017 0.000 0.873 253 G HN 0.112 nan 8.290 nan 0.000 0.494 254 I N -1.943 118.285 120.570 -0.569 0.000 2.740 254 I HA 0.870 5.039 4.170 -0.001 0.000 0.303 254 I C -0.625 175.476 176.117 -0.027 0.000 1.044 254 I CA -1.449 59.742 61.300 -0.181 0.000 1.064 254 I CB 2.221 40.144 38.000 -0.129 0.000 1.249 254 I HN 0.578 nan 8.210 nan 0.000 0.433 255 V N 4.371 124.332 119.914 0.079 0.000 2.417 255 V HA 0.696 4.815 4.120 -0.001 0.000 0.291 255 V C 0.041 176.353 176.094 0.364 0.000 1.024 255 V CA 0.295 62.694 62.300 0.164 0.000 0.861 255 V CB 1.716 33.613 31.823 0.124 0.000 0.985 255 V HN 1.068 nan 8.190 nan 0.000 0.436 256 T N 3.661 118.451 114.554 0.393 0.000 2.932 256 T HA 0.888 5.237 4.350 -0.001 0.000 0.289 256 T C -0.718 174.352 174.700 0.617 0.000 1.039 256 T CA -0.457 61.902 62.100 0.431 0.000 1.024 256 T CB 1.844 71.046 68.868 0.556 0.000 1.090 256 T HN 1.252 nan 8.240 nan 0.000 0.496 257 W N 0.956 122.362 121.300 0.177 0.000 2.803 257 W HA 0.738 5.397 4.660 -0.001 0.000 0.424 257 W C -2.425 174.155 176.519 0.103 0.000 1.092 257 W CA -1.778 55.603 57.345 0.060 0.000 1.184 257 W CB 0.568 29.963 29.460 -0.108 0.000 1.470 257 W HN 0.805 nan 8.180 nan 0.000 0.598 258 F N -0.084 119.985 119.950 0.198 0.000 2.626 258 F HA 0.771 5.297 4.527 -0.001 0.000 0.311 258 F C -1.213 174.565 175.800 -0.036 0.000 1.088 258 F CA -1.229 56.754 58.000 -0.027 0.000 0.949 258 F CB 1.594 40.486 39.000 -0.180 0.000 1.322 258 F HN 0.182 nan 8.300 nan 0.000 0.461 259 D N 2.048 122.521 120.400 0.122 0.000 2.340 259 D HA 0.592 5.231 4.640 -0.001 0.000 0.240 259 D C -0.742 175.465 176.300 -0.154 0.000 1.001 259 D CA -0.125 53.836 54.000 -0.066 0.000 0.888 259 D CB 2.582 43.349 40.800 -0.055 0.000 1.310 259 D HN 0.371 nan 8.370 nan 0.000 0.474 260 I N 1.092 121.420 120.570 -0.402 0.000 2.569 260 I HA 0.456 4.626 4.170 -0.001 0.000 0.296 260 I C -0.326 175.576 176.117 -0.359 0.000 1.028 260 I CA -0.861 60.113 61.300 -0.544 0.000 1.082 260 I CB 1.775 39.058 38.000 -1.195 0.000 1.264 260 I HN 0.069 nan 8.210 nan 0.000 0.429 261 V N 5.511 125.241 119.914 -0.306 0.000 2.789 261 V HA 0.498 4.618 4.120 -0.001 0.000 0.311 261 V C -0.688 175.249 176.094 -0.261 0.000 1.073 261 V CA -0.677 61.533 62.300 -0.150 0.000 0.921 261 V CB 2.341 34.113 31.823 -0.083 0.000 1.009 261 V HN 0.413 nan 8.190 nan 0.000 0.426 262 F N 3.614 123.491 119.950 -0.121 0.000 2.483 262 F HA 0.659 5.185 4.527 -0.001 0.000 0.329 262 F C -1.953 173.704 175.800 -0.238 0.000 1.064 262 F CA -2.306 55.584 58.000 -0.183 0.000 0.986 262 F CB 1.527 40.450 39.000 -0.128 0.000 1.218 262 F HN 0.288 nan 8.300 nan 0.000 0.484 263 P HA 0.327 nan 4.420 nan 0.000 0.270 263 P C -1.361 175.882 177.300 -0.095 0.000 1.223 263 P CA -0.209 62.757 63.100 -0.223 0.000 0.785 263 P CB 0.787 32.249 31.700 -0.396 0.000 0.923 264 A N 1.977 124.777 122.820 -0.033 0.000 2.556 264 A HA 0.750 5.070 4.320 -0.001 0.000 0.294 264 A C -2.745 174.857 177.584 0.030 0.000 1.091 264 A CA -1.457 50.592 52.037 0.021 0.000 0.704 264 A CB 0.375 19.388 19.000 0.021 0.000 1.300 264 A HN 0.335 nan 8.150 nan 0.000 0.406 265 P HA 0.202 nan 4.420 nan 0.000 0.272 265 P C -0.518 176.798 177.300 0.026 0.000 1.240 265 P CA -0.481 62.645 63.100 0.043 0.000 0.791 265 P CB 0.413 32.146 31.700 0.055 0.000 0.978 266 K N 0.604 121.017 120.400 0.021 0.000 2.491 266 K HA 0.139 4.459 4.320 -0.001 0.000 0.279 266 K C 1.178 177.787 176.600 0.014 0.000 1.026 266 K CA 1.150 57.446 56.287 0.014 0.000 1.070 266 K CB -0.721 31.786 32.500 0.013 0.000 0.887 266 K HN 0.761 nan 8.250 nan 0.000 0.481 267 G N 3.484 112.290 108.800 0.010 0.000 2.417 267 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.233 267 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.233 267 G C -0.359 174.547 174.900 0.010 0.000 1.103 267 G CA -0.009 45.097 45.100 0.010 0.000 0.647 267 G HN 0.565 nan 8.290 nan 0.000 0.512 268 K N 1.787 122.195 120.400 0.014 0.000 2.382 268 K HA 0.337 4.656 4.320 -0.001 0.000 0.275 268 K C 0.891 177.498 176.600 0.013 0.000 1.009 268 K CA -0.255 56.040 56.287 0.014 0.000 0.970 268 K CB 0.391 32.902 32.500 0.018 0.000 0.934 268 K HN 0.524 nan 8.250 nan 0.000 0.479 269 R N 3.031 123.538 120.500 0.011 0.000 2.442 269 R HA 0.118 4.457 4.340 -0.001 0.000 0.291 269 R C -1.922 174.388 176.300 0.018 0.000 1.069 269 R CA -1.403 54.704 56.100 0.013 0.000 1.022 269 R CB -0.135 30.172 30.300 0.011 0.000 0.976 269 R HN 0.383 nan 8.270 nan 0.000 0.443 270 P HA 0.057 nan 4.420 nan 0.000 0.274 270 P C -0.371 176.960 177.300 0.052 0.000 1.231 270 P CA -0.432 62.692 63.100 0.039 0.000 0.790 270 P CB 0.628 32.355 31.700 0.044 0.000 0.951 271 V N 2.934 122.881 119.914 0.055 0.000 2.521 271 V HA 0.097 4.216 4.120 -0.001 0.000 0.286 271 V C 0.874 177.089 176.094 0.201 0.000 1.034 271 V CA 0.588 62.918 62.300 0.050 0.000 1.045 271 V CB -0.524 31.231 31.823 -0.114 0.000 0.974 271 V HN 0.719 nan 8.190 nan 0.000 0.480 272 E N 5.363 125.678 120.200 0.192 0.000 2.429 272 E HA 0.820 5.170 4.350 -0.001 0.000 0.276 272 E C -1.185 175.597 176.600 0.302 0.000 0.953 272 E CA -0.881 55.655 56.400 0.226 0.000 0.787 272 E CB 2.720 32.477 29.700 0.096 0.000 1.307 272 E HN 0.443 nan 8.360 nan 0.000 0.458 273 F N -1.279 118.725 119.950 0.091 0.000 2.686 273 F HA 0.772 5.298 4.527 -0.001 0.000 0.311 273 F C -1.364 174.433 175.800 -0.004 0.000 1.128 273 F CA -0.944 57.085 58.000 0.048 0.000 0.946 273 F CB 2.006 41.055 39.000 0.082 0.000 1.336 273 F HN 0.455 nan 8.300 nan 0.000 0.457 274 S N -0.334 115.508 115.700 0.238 0.000 2.526 274 S HA 0.526 4.995 4.470 -0.001 0.000 0.293 274 S C 0.031 174.637 174.600 0.010 0.000 1.092 274 S CA 0.071 58.291 58.200 0.033 0.000 0.980 274 S CB 1.458 64.653 63.200 -0.007 0.000 1.048 274 S HN 1.173 nan 8.310 nan 0.000 0.483 275 T N 1.224 115.662 114.554 -0.194 0.000 3.186 275 T HA 0.389 4.738 4.350 -0.001 0.000 0.257 275 T C 0.843 175.334 174.700 -0.348 0.000 1.029 275 T CA -0.029 61.898 62.100 -0.289 0.000 0.916 275 T CB -0.234 68.224 68.868 -0.684 0.000 1.041 275 T HN 0.639 nan 8.240 nan 0.000 0.562 276 G N 2.204 110.631 108.800 -0.622 0.000 2.562 276 G HA2 0.480 4.439 3.960 -0.001 0.000 0.275 276 G HA3 0.480 4.439 3.960 -0.001 0.000 0.275 276 G C -1.394 173.005 174.900 -0.835 0.000 1.196 276 G CA -1.691 42.593 45.100 -1.360 0.000 0.908 276 G HN 0.005 nan 8.290 nan 0.000 0.524 277 P HA -0.148 nan 4.420 nan 0.000 0.218 277 P C 0.953 177.961 177.300 -0.486 0.000 1.146 277 P CA 1.177 63.921 63.100 -0.593 0.000 0.813 277 P CB 0.091 31.405 31.700 -0.642 0.000 0.778 278 H N -1.233 117.601 119.070 -0.393 0.000 2.543 278 H HA 0.439 4.994 4.556 -0.001 0.000 0.269 278 H C 0.856 176.084 175.328 -0.166 0.000 1.005 278 H CA 0.173 56.086 56.048 -0.224 0.000 1.146 278 H CB 0.062 29.711 29.762 -0.188 0.000 1.353 278 H HN 0.113 nan 8.280 nan 0.000 0.595 279 A N 1.409 124.164 122.820 -0.109 0.000 2.386 279 A HA 0.576 4.895 4.320 -0.001 0.000 0.308 279 A C -2.157 175.401 177.584 -0.044 0.000 1.128 279 A CA -1.600 50.399 52.037 -0.063 0.000 0.789 279 A CB 1.031 19.985 19.000 -0.077 0.000 1.325 279 A HN -0.064 nan 8.150 nan 0.000 0.437 280 P HA 0.070 nan 4.420 nan 0.000 0.270 280 P C -0.625 176.714 177.300 0.064 0.000 1.227 280 P CA 0.106 63.227 63.100 0.036 0.000 0.788 280 P CB 0.069 31.796 31.700 0.045 0.000 0.926 281 Y N 0.760 121.049 120.300 -0.018 0.000 2.717 281 Y HA 0.187 4.736 4.550 -0.001 0.000 0.330 281 Y C 0.575 176.496 175.900 0.037 0.000 1.217 281 Y CA 0.909 59.008 58.100 -0.002 0.000 1.506 281 Y CB 0.244 38.700 38.460 -0.006 0.000 1.268 281 Y HN 0.360 nan 8.280 nan 0.000 0.561 282 T N 5.325 119.498 114.554 -0.635 0.000 2.893 282 T HA 0.166 4.515 4.350 -0.001 0.000 0.291 282 T C 0.770 174.954 174.700 -0.859 0.000 1.028 282 T CA -0.403 61.419 62.100 -0.463 0.000 0.995 282 T CB 0.511 69.387 68.868 0.014 0.000 1.051 282 T HN 0.864 nan 8.240 nan 0.000 0.470 283 H N 2.429 121.136 119.070 -0.605 0.000 2.543 283 H HA -0.032 4.523 4.556 -0.001 0.000 0.286 283 H C 1.086 176.331 175.328 -0.139 0.000 1.037 283 H CA 0.686 56.494 56.048 -0.400 0.000 1.250 283 H CB -0.061 29.509 29.762 -0.320 0.000 1.373 283 H HN 0.675 nan 8.280 nan 0.000 0.580 284 W N 2.147 123.193 121.300 -0.424 0.000 2.800 284 W HA 0.058 4.717 4.660 -0.001 0.000 0.249 284 W C 0.871 177.393 176.519 0.005 0.000 1.294 284 W CA 0.525 57.794 57.345 -0.127 0.000 1.402 284 W CB 0.120 29.517 29.460 -0.105 0.000 1.126 284 W HN 0.226 nan 8.180 nan 0.000 0.652 285 K N -0.511 119.913 120.400 0.041 0.000 2.020 285 K HA -0.320 3.999 4.320 -0.001 0.000 0.142 285 K C -0.025 176.579 176.600 0.007 0.000 1.458 285 K CA 1.542 57.814 56.287 -0.025 0.000 0.544 285 K CB -1.174 31.315 32.500 -0.019 0.000 0.566 285 K HN -0.051 nan 8.250 nan 0.000 0.927 286 Q N -0.742 119.055 119.800 -0.004 0.000 2.484 286 Q HA 0.488 4.827 4.340 -0.001 0.000 0.285 286 Q C -1.499 174.508 176.000 0.012 0.000 1.097 286 Q CA -0.584 55.251 55.803 0.054 0.000 0.802 286 Q CB 2.539 31.290 28.738 0.022 0.000 1.444 286 Q HN 0.439 nan 8.270 nan 0.000 0.429 287 T N 1.093 115.684 114.554 0.062 0.000 2.770 287 T HA 0.602 4.951 4.350 -0.001 0.000 0.283 287 T C -0.307 174.206 174.700 -0.312 0.000 0.988 287 T CA -0.454 61.544 62.100 -0.170 0.000 0.957 287 T CB 0.205 68.972 68.868 -0.169 0.000 0.930 287 T HN 0.320 nan 8.240 nan 0.000 0.443 288 I N 3.533 123.824 120.570 -0.465 0.000 2.396 288 I HA 0.425 4.594 4.170 -0.001 0.000 0.292 288 I C -0.706 174.928 176.117 -0.805 0.000 0.999 288 I CA -0.581 60.428 61.300 -0.485 0.000 1.310 288 I CB 0.766 38.498 38.000 -0.447 0.000 1.404 288 I HN 0.514 nan 8.210 nan 0.000 0.496 289 F N 5.115 124.791 119.950 -0.458 0.000 2.493 289 F HA 0.437 4.963 4.527 -0.001 0.000 0.329 289 F C -0.261 175.335 175.800 -0.340 0.000 1.126 289 F CA -0.585 57.088 58.000 -0.546 0.000 0.937 289 F CB 0.957 39.447 39.000 -0.851 0.000 1.146 289 F HN 0.270 nan 8.300 nan 0.000 0.442 290 Y N 2.780 123.139 120.300 0.098 0.000 2.304 290 Y HA 0.346 4.895 4.550 -0.001 0.000 0.328 290 Y C 0.251 176.271 175.900 0.201 0.000 1.123 290 Y CA -0.968 57.162 58.100 0.050 0.000 1.218 290 Y CB 0.999 39.530 38.460 0.118 0.000 1.207 290 Y HN 0.442 nan 8.280 nan 0.000 0.495 291 F N 3.952 124.113 119.950 0.351 0.000 2.403 291 F HA 0.133 4.659 4.527 -0.001 0.000 0.320 291 F C -1.250 174.698 175.800 0.248 0.000 1.176 291 F CA -1.964 56.193 58.000 0.260 0.000 1.206 291 F CB 0.339 39.316 39.000 -0.038 0.000 1.235 291 F HN 0.438 nan 8.300 nan 0.000 0.565 292 P HA -0.040 nan 4.420 nan 0.000 0.219 292 P C -0.530 176.929 177.300 0.265 0.000 1.154 292 P CA 1.140 64.429 63.100 0.315 0.000 0.826 292 P CB 0.209 32.067 31.700 0.264 0.000 0.795 293 D N 0.975 121.572 120.400 0.327 0.000 2.175 293 D HA 0.127 4.766 4.640 -0.001 0.000 0.248 293 D C -0.259 176.138 176.300 0.161 0.000 1.047 293 D CA -0.093 54.038 54.000 0.218 0.000 0.883 293 D CB 1.105 42.049 40.800 0.241 0.000 1.180 293 D HN 0.009 nan 8.370 nan 0.000 0.438 294 D N 2.180 122.634 120.400 0.089 0.000 2.365 294 D HA 0.174 4.813 4.640 -0.001 0.000 0.237 294 D C 0.299 176.598 176.300 -0.003 0.000 1.190 294 D CA -0.230 53.796 54.000 0.043 0.000 0.867 294 D CB 1.230 42.038 40.800 0.013 0.000 1.050 294 D HN 0.171 nan 8.370 nan 0.000 0.491 295 L N 2.070 123.234 121.223 -0.098 0.000 2.410 295 L HA 0.103 4.442 4.340 -0.001 0.000 0.273 295 L C 0.761 177.493 176.870 -0.229 0.000 1.144 295 L CA -0.301 54.349 54.840 -0.317 0.000 0.863 295 L CB 0.350 41.883 42.059 -0.878 0.000 1.140 295 L HN 0.169 nan 8.230 nan 0.000 0.463 296 D N 3.374 123.754 120.400 -0.033 0.000 2.411 296 D HA 0.430 5.069 4.640 -0.001 0.000 0.225 296 D C -0.410 176.016 176.300 0.210 0.000 1.156 296 D CA -0.051 53.996 54.000 0.079 0.000 0.874 296 D CB 1.023 41.896 40.800 0.121 0.000 1.034 296 D HN 0.559 nan 8.370 nan 0.000 0.502 297 A N 4.048 126.951 122.820 0.138 0.000 2.317 297 A HA 0.560 4.879 4.320 -0.001 0.000 0.327 297 A C 0.001 177.694 177.584 0.182 0.000 1.178 297 A CA -0.762 51.435 52.037 0.268 0.000 0.817 297 A CB 0.996 20.112 19.000 0.194 0.000 1.189 297 A HN 0.460 nan 8.150 nan 0.000 0.489 298 E N 1.041 121.358 120.200 0.194 0.000 2.250 298 E HA 0.352 4.701 4.350 -0.001 0.000 0.269 298 E C -0.193 176.479 176.600 0.121 0.000 1.018 298 E CA -0.387 56.088 56.400 0.125 0.000 0.873 298 E CB 1.108 30.866 29.700 0.097 0.000 1.134 298 E HN 0.663 nan 8.360 nan 0.000 0.403 299 T N 0.644 115.253 114.554 0.091 0.000 2.923 299 T HA 0.212 4.561 4.350 -0.001 0.000 0.304 299 T C 1.232 175.980 174.700 0.080 0.000 1.044 299 T CA 0.949 63.099 62.100 0.083 0.000 1.141 299 T CB 0.165 69.071 68.868 0.064 0.000 1.023 299 T HN 0.758 nan 8.240 nan 0.000 0.533 300 G N 2.655 111.506 108.800 0.085 0.000 2.253 300 G HA2 -0.242 3.717 3.960 -0.001 0.000 0.251 300 G HA3 -0.242 3.717 3.960 -0.001 0.000 0.251 300 G C -0.085 174.863 174.900 0.080 0.000 0.998 300 G CA -0.010 45.133 45.100 0.072 0.000 0.621 300 G HN 0.731 nan 8.290 nan 0.000 0.524 301 D N 0.631 121.098 120.400 0.113 0.000 2.423 301 D HA 0.504 5.143 4.640 -0.001 0.000 0.238 301 D C 0.385 176.788 176.300 0.172 0.000 1.142 301 D CA 1.044 55.114 54.000 0.116 0.000 0.884 301 D CB 1.167 42.108 40.800 0.235 0.000 1.199 301 D HN 0.110 nan 8.370 nan 0.000 0.438 302 T N 1.467 116.077 114.554 0.094 0.000 2.812 302 T HA 0.516 4.865 4.350 -0.001 0.000 0.282 302 T C -0.322 174.507 174.700 0.215 0.000 0.990 302 T CA -0.670 61.518 62.100 0.147 0.000 0.960 302 T CB 0.283 69.189 68.868 0.062 0.000 0.948 302 T HN 0.171 nan 8.240 nan 0.000 0.438 303 I N 4.899 125.635 120.570 0.277 0.000 2.297 303 I HA 0.361 4.530 4.170 -0.001 0.000 0.291 303 I C 0.264 176.446 176.117 0.108 0.000 1.033 303 I CA -0.488 60.972 61.300 0.268 0.000 1.253 303 I CB 1.060 39.253 38.000 0.322 0.000 1.396 303 I HN 0.561 nan 8.210 nan 0.000 0.476 304 E N 4.655 124.845 120.200 -0.018 0.000 2.195 304 E HA 0.770 5.120 4.350 -0.001 0.000 0.271 304 E C -0.038 176.321 176.600 -0.401 0.000 0.923 304 E CA -0.671 55.601 56.400 -0.213 0.000 0.790 304 E CB 2.635 32.259 29.700 -0.127 0.000 1.155 304 E HN 0.768 nan 8.360 nan 0.000 0.402 305 G N 1.432 109.715 108.800 -0.863 0.000 2.570 305 G HA2 0.380 4.339 3.960 -0.001 0.000 0.310 305 G HA3 0.380 4.339 3.960 -0.001 0.000 0.310 305 G C -1.596 172.897 174.900 -0.678 0.000 1.266 305 G CA -0.567 44.081 45.100 -0.754 0.000 0.825 305 G HN 0.472 nan 8.290 nan 0.000 0.483 306 E N -0.947 119.167 120.200 -0.143 0.000 2.321 306 E HA 0.584 4.933 4.350 -0.001 0.000 0.278 306 E C -2.015 174.802 176.600 0.363 0.000 0.902 306 E CA -0.715 55.773 56.400 0.147 0.000 0.758 306 E CB 2.559 32.286 29.700 0.045 0.000 1.213 306 E HN 0.529 nan 8.360 nan 0.000 0.426 307 L N 5.098 126.533 121.223 0.353 0.000 2.362 307 L HA 0.650 4.989 4.340 -0.001 0.000 0.275 307 L C -1.103 175.808 176.870 0.069 0.000 0.998 307 L CA -0.863 54.093 54.840 0.193 0.000 0.820 307 L CB 1.652 43.795 42.059 0.139 0.000 1.270 307 L HN 0.521 nan 8.230 nan 0.000 0.415 308 V N 2.057 121.948 119.914 -0.039 0.000 2.628 308 V HA 0.681 4.800 4.120 -0.001 0.000 0.306 308 V C -0.961 174.953 176.094 -0.300 0.000 1.045 308 V CA -0.702 61.497 62.300 -0.168 0.000 0.905 308 V CB 1.437 33.211 31.823 -0.081 0.000 0.997 308 V HN 0.920 nan 8.190 nan 0.000 0.436 309 C N 5.317 124.255 119.300 -0.604 0.000 2.397 309 C HA 0.921 5.380 4.460 -0.001 0.000 0.325 309 C C -0.069 174.736 174.990 -0.307 0.000 1.201 309 C CA 0.631 59.372 59.018 -0.462 0.000 1.377 309 C CB 0.520 27.866 27.740 -0.658 0.000 2.038 309 C HN 1.568 nan 8.230 nan 0.000 0.457 310 S N 6.167 121.808 115.700 -0.098 0.000 2.540 310 S HA 0.806 5.275 4.470 -0.001 0.000 0.275 310 S C -3.309 171.306 174.600 0.025 0.000 1.123 310 S CA -1.071 57.111 58.200 -0.030 0.000 0.907 310 S CB 2.017 65.197 63.200 -0.033 0.000 1.081 310 S HN 0.589 nan 8.310 nan 0.000 0.476 311 P HA 0.146 nan 4.420 nan 0.000 0.268 311 P C -0.442 176.880 177.300 0.037 0.000 1.205 311 P CA -0.263 62.870 63.100 0.054 0.000 0.771 311 P CB 0.338 32.063 31.700 0.042 0.000 0.858 312 N N 2.045 120.771 118.700 0.044 0.000 2.508 312 N HA -0.072 4.668 4.740 -0.001 0.000 0.264 312 N C 1.085 176.606 175.510 0.019 0.000 1.216 312 N CA 0.031 53.096 53.050 0.026 0.000 0.943 312 N CB 0.753 39.258 38.487 0.030 0.000 1.113 312 N HN 0.312 nan 8.380 nan 0.000 0.447 313 E N 3.230 123.435 120.200 0.009 0.000 2.051 313 E HA -0.190 4.159 4.350 -0.001 0.000 0.192 313 E C 1.638 178.244 176.600 0.010 0.000 0.991 313 E CA 1.647 58.051 56.400 0.007 0.000 0.799 313 E CB -0.047 29.654 29.700 0.001 0.000 0.748 313 E HN 0.687 nan 8.360 nan 0.000 0.449 314 K N -0.534 119.874 120.400 0.012 0.000 2.057 314 K HA -0.107 4.212 4.320 -0.001 0.000 0.207 314 K C 0.147 176.762 176.600 0.025 0.000 1.049 314 K CA 1.151 57.448 56.287 0.017 0.000 0.931 314 K CB 0.097 32.607 32.500 0.017 0.000 0.714 314 K HN 0.020 nan 8.250 nan 0.000 0.440 315 N N 0.236 118.956 118.700 0.033 0.000 2.581 315 N HA 0.023 4.762 4.740 -0.001 0.000 0.279 315 N C -0.663 174.873 175.510 0.043 0.000 1.124 315 N CA -0.274 52.800 53.050 0.041 0.000 0.833 315 N CB 0.997 39.520 38.487 0.060 0.000 1.338 315 N HN 0.201 nan 8.380 nan 0.000 0.533 316 N N 2.214 120.932 118.700 0.030 0.000 2.430 316 N HA -0.135 4.604 4.740 -0.001 0.000 0.186 316 N C 1.172 176.703 175.510 0.035 0.000 1.032 316 N CA 0.926 53.993 53.050 0.029 0.000 0.893 316 N CB 0.126 38.620 38.487 0.012 0.000 0.957 316 N HN 0.384 nan 8.380 nan 0.000 0.442 317 R N -0.051 120.471 120.500 0.035 0.000 2.320 317 R HA 0.112 4.451 4.340 -0.001 0.000 0.211 317 R C -0.875 175.463 176.300 0.064 0.000 0.931 317 R CA 0.001 56.112 56.100 0.019 0.000 1.071 317 R CB 0.113 30.411 30.300 -0.002 0.000 1.025 317 R HN 0.278 nan 8.270 nan 0.000 0.495 318 D N -0.303 120.175 120.400 0.130 0.000 2.350 318 D HA 0.300 4.939 4.640 -0.001 0.000 0.238 318 D C -0.739 175.680 176.300 0.199 0.000 0.989 318 D CA -0.392 53.747 54.000 0.231 0.000 0.921 318 D CB 1.890 42.802 40.800 0.188 0.000 1.297 318 D HN -0.026 nan 8.370 nan 0.000 0.490 319 L N 1.781 123.155 121.223 0.251 0.000 2.325 319 L HA 0.366 4.705 4.340 -0.001 0.000 0.281 319 L C -0.328 176.606 176.870 0.106 0.000 1.004 319 L CA -0.783 54.173 54.840 0.194 0.000 0.823 319 L CB 1.211 43.449 42.059 0.297 0.000 1.236 319 L HN 0.088 nan 8.230 nan 0.000 0.415 320 N N 3.726 122.461 118.700 0.058 0.000 2.408 320 N HA 0.418 5.157 4.740 -0.001 0.000 0.257 320 N C -0.837 174.685 175.510 0.020 0.000 1.064 320 N CA -0.192 52.870 53.050 0.020 0.000 0.952 320 N CB 0.882 39.365 38.487 -0.007 0.000 1.093 320 N HN 0.305 nan 8.380 nan 0.000 0.490 321 I N 1.658 122.254 120.570 0.043 0.000 2.441 321 I HA 0.393 4.562 4.170 -0.001 0.000 0.295 321 I C 0.115 176.281 176.117 0.083 0.000 0.994 321 I CA -0.640 60.666 61.300 0.010 0.000 1.144 321 I CB 1.499 39.460 38.000 -0.065 0.000 1.314 321 I HN 0.406 nan 8.210 nan 0.000 0.445 322 K N 6.618 127.041 120.400 0.038 0.000 2.443 322 K HA 0.649 4.968 4.320 -0.001 0.000 0.252 322 K C -1.672 175.014 176.600 0.144 0.000 0.933 322 K CA -0.541 55.811 56.287 0.109 0.000 0.792 322 K CB 2.179 34.700 32.500 0.036 0.000 1.185 322 K HN 0.550 nan 8.250 nan 0.000 0.425 323 I N 2.698 123.450 120.570 0.304 0.000 2.382 323 I HA 0.195 4.364 4.170 -0.001 0.000 0.286 323 I C -0.470 175.865 176.117 0.363 0.000 1.002 323 I CA -0.556 60.952 61.300 0.346 0.000 1.135 323 I CB 2.045 40.302 38.000 0.428 0.000 1.288 323 I HN 0.456 nan 8.210 nan 0.000 0.448 324 S N 5.772 121.638 115.700 0.276 0.000 2.475 324 S HA 0.674 5.144 4.470 -0.001 0.000 0.298 324 S C -1.042 173.655 174.600 0.162 0.000 1.119 324 S CA -0.496 57.781 58.200 0.129 0.000 1.085 324 S CB 1.028 64.242 63.200 0.023 0.000 1.028 324 S HN 0.495 nan 8.310 nan 0.000 0.489 325 Y N 0.103 120.387 120.300 -0.026 0.000 2.562 325 Y HA 0.704 5.254 4.550 -0.001 0.000 0.345 325 Y C -0.896 174.950 175.900 -0.090 0.000 1.045 325 Y CA -1.236 56.804 58.100 -0.099 0.000 1.028 325 Y CB 1.301 39.654 38.460 -0.178 0.000 1.297 325 Y HN 0.449 nan 8.280 nan 0.000 0.463 326 K N 3.411 123.841 120.400 0.050 0.000 2.507 326 K HA 0.369 4.688 4.320 -0.001 0.000 0.253 326 K C -2.121 174.585 176.600 0.176 0.000 0.969 326 K CA -0.705 55.604 56.287 0.036 0.000 0.908 326 K CB 0.748 33.224 32.500 -0.039 0.000 1.127 326 K HN 0.713 nan 8.250 nan 0.000 0.437 327 F N 4.538 124.545 119.950 0.094 0.000 2.377 327 F HA 0.241 4.767 4.527 -0.001 0.000 0.360 327 F C -0.316 175.510 175.800 0.044 0.000 1.147 327 F CA -0.733 57.318 58.000 0.085 0.000 1.170 327 F CB 0.514 39.581 39.000 0.112 0.000 1.339 327 F HN 0.500 nan 8.300 nan 0.000 0.552 328 E N 4.309 124.314 120.200 -0.324 0.000 2.146 328 E HA 0.359 4.708 4.350 -0.001 0.000 0.282 328 E C -1.091 175.199 176.600 -0.516 0.000 0.989 328 E CA -0.277 55.911 56.400 -0.353 0.000 0.799 328 E CB 1.099 30.704 29.700 -0.158 0.000 1.088 328 E HN 0.570 nan 8.360 nan 0.000 0.397 329 S N 3.778 119.171 115.700 -0.511 0.000 2.599 329 S HA 0.595 5.064 4.470 -0.001 0.000 0.287 329 S C -1.262 173.227 174.600 -0.185 0.000 1.105 329 S CA -0.688 57.289 58.200 -0.371 0.000 0.899 329 S CB 1.147 64.092 63.200 -0.425 0.000 1.100 329 S HN 0.673 nan 8.310 nan 0.000 0.482 330 N N 0.103 118.735 118.700 -0.114 0.000 2.493 330 N HA 0.604 5.343 4.740 -0.001 0.000 0.279 330 N C -0.844 174.646 175.510 -0.034 0.000 1.082 330 N CA -0.512 52.500 53.050 -0.064 0.000 0.963 330 N CB 1.939 40.395 38.487 -0.053 0.000 1.627 330 N HN 0.865 nan 8.380 nan 0.000 0.499 331 G N 0.537 109.325 108.800 -0.020 0.000 2.428 331 G HA2 0.223 4.182 3.960 -0.001 0.000 0.304 331 G HA3 0.223 4.182 3.960 -0.001 0.000 0.304 331 G C 0.380 175.281 174.900 0.002 0.000 1.303 331 G CA -0.731 44.368 45.100 -0.001 0.000 0.825 331 G HN 0.284 nan 8.290 nan 0.000 0.484 332 I N 0.389 120.964 120.570 0.010 0.000 2.087 332 I HA -0.124 4.045 4.170 -0.001 0.000 0.240 332 I C 1.374 177.497 176.117 0.010 0.000 1.054 332 I CA 1.678 62.983 61.300 0.010 0.000 1.311 332 I CB -0.472 37.536 38.000 0.014 0.000 1.024 332 I HN 0.362 nan 8.210 nan 0.000 0.402 333 D N 0.527 120.937 120.400 0.017 0.000 2.460 333 D HA 0.165 4.804 4.640 -0.001 0.000 0.229 333 D C 1.929 178.238 176.300 0.015 0.000 1.170 333 D CA 0.364 54.375 54.000 0.019 0.000 0.827 333 D CB 0.161 40.978 40.800 0.029 0.000 0.973 333 D HN 0.304 nan 8.370 nan 0.000 0.496 334 G N 1.546 110.345 108.800 -0.001 0.000 2.574 334 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.220 334 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.220 334 G C 1.587 176.465 174.900 -0.036 0.000 1.173 334 G CA 0.870 45.953 45.100 -0.028 0.000 0.772 334 G HN 0.289 nan 8.290 nan 0.000 0.585 335 N N 0.681 119.366 118.700 -0.025 0.000 2.223 335 N HA -0.079 4.660 4.740 -0.001 0.000 0.185 335 N C 2.344 177.857 175.510 0.005 0.000 1.016 335 N CA 1.498 54.535 53.050 -0.021 0.000 0.863 335 N CB -0.159 38.318 38.487 -0.016 0.000 0.983 335 N HN 0.460 nan 8.380 nan 0.000 0.429 336 S N -0.087 115.625 115.700 0.019 0.000 2.555 336 S HA 0.072 4.542 4.470 -0.001 0.000 0.230 336 S C 1.529 176.170 174.600 0.068 0.000 0.978 336 S CA 0.347 58.569 58.200 0.038 0.000 0.934 336 S CB 0.060 63.281 63.200 0.036 0.000 0.766 336 S HN 0.262 nan 8.310 nan 0.000 0.533 337 R N 0.662 121.210 120.500 0.079 0.000 2.250 337 R HA 0.293 4.632 4.340 -0.001 0.000 0.194 337 R C 0.131 176.565 176.300 0.224 0.000 0.927 337 R CA 0.141 56.341 56.100 0.168 0.000 1.052 337 R CB -0.005 30.410 30.300 0.191 0.000 1.055 337 R HN 0.228 nan 8.270 nan 0.000 0.537 338 S N 1.786 117.511 115.700 0.042 0.000 2.525 338 S HA 0.144 4.613 4.470 -0.001 0.000 0.285 338 S C -0.067 174.600 174.600 0.112 0.000 1.283 338 S CA 0.330 58.509 58.200 -0.035 0.000 1.072 338 S CB 0.450 63.582 63.200 -0.114 0.000 0.867 338 S HN 0.175 nan 8.310 nan 0.000 0.492 339 R N 1.921 122.563 120.500 0.237 0.000 2.621 339 R HA 0.345 4.684 4.340 -0.001 0.000 0.284 339 R C -0.998 175.375 176.300 0.121 0.000 0.998 339 R CA -0.797 55.421 56.100 0.196 0.000 0.895 339 R CB 1.814 32.276 30.300 0.269 0.000 1.195 339 R HN 0.612 nan 8.270 nan 0.000 0.450 340 K N 2.048 122.426 120.400 -0.035 0.000 2.292 340 K HA 0.529 4.848 4.320 -0.001 0.000 0.257 340 K C -0.811 175.572 176.600 -0.362 0.000 0.940 340 K CA -0.929 55.234 56.287 -0.207 0.000 0.811 340 K CB 1.822 34.236 32.500 -0.143 0.000 1.120 340 K HN 0.295 nan 8.250 nan 0.000 0.428 341 N N 1.390 119.630 118.700 -0.767 0.000 3.106 341 N HA 0.254 4.993 4.740 -0.001 0.000 0.253 341 N C -1.846 173.328 175.510 -0.560 0.000 1.506 341 N CA -0.513 52.187 53.050 -0.584 0.000 0.876 341 N CB 2.318 40.550 38.487 -0.426 0.000 1.452 341 N HN 0.890 nan 8.380 nan 0.000 0.542 342 E N -0.850 119.229 120.200 -0.203 0.000 2.429 342 E HA 0.773 5.123 4.350 -0.001 0.000 0.276 342 E C -0.760 175.889 176.600 0.082 0.000 0.953 342 E CA -1.303 55.076 56.400 -0.035 0.000 0.787 342 E CB 1.937 31.615 29.700 -0.036 0.000 1.307 342 E HN 0.498 nan 8.360 nan 0.000 0.458 343 G N 0.140 109.025 108.800 0.141 0.000 2.667 343 G HA2 0.530 4.489 3.960 -0.001 0.000 0.298 343 G HA3 0.530 4.489 3.960 -0.001 0.000 0.298 343 G C -1.241 173.523 174.900 -0.228 0.000 1.377 343 G CA -0.825 44.244 45.100 -0.052 0.000 0.964 343 G HN 0.358 nan 8.290 nan 0.000 0.493 344 S N -0.094 115.326 115.700 -0.466 0.000 2.473 344 S HA 0.688 5.157 4.470 -0.001 0.000 0.307 344 S C -1.422 172.798 174.600 -0.632 0.000 1.094 344 S CA -0.411 57.561 58.200 -0.380 0.000 1.070 344 S CB 1.053 64.073 63.200 -0.300 0.000 1.019 344 S HN 0.472 nan 8.310 nan 0.000 0.480 345 Y N 1.341 121.602 120.300 -0.065 0.000 2.485 345 Y HA 0.708 5.257 4.550 -0.001 0.000 0.345 345 Y C -0.446 175.426 175.900 -0.045 0.000 0.998 345 Y CA -1.212 56.894 58.100 0.010 0.000 1.059 345 Y CB 1.186 39.763 38.460 0.196 0.000 1.234 345 Y HN 0.512 nan 8.280 nan 0.000 0.461 346 L N 3.898 125.159 121.223 0.064 0.000 2.356 346 L HA 0.641 4.980 4.340 -0.001 0.000 0.277 346 L C -1.243 175.560 176.870 -0.113 0.000 0.996 346 L CA -0.852 53.938 54.840 -0.082 0.000 0.822 346 L CB 1.511 43.422 42.059 -0.247 0.000 1.256 346 L HN 0.796 nan 8.230 nan 0.000 0.413 347 M N 5.662 125.232 119.600 -0.050 0.000 2.227 347 M HA 0.547 5.026 4.480 -0.001 0.000 0.335 347 M C -1.327 175.092 176.300 0.199 0.000 1.053 347 M CA -0.259 55.027 55.300 -0.024 0.000 0.973 347 M CB 0.688 33.241 32.600 -0.079 0.000 1.623 347 M HN 0.939 nan 8.290 nan 0.000 0.434 348 H N 0.000 119.107 119.070 0.062 0.000 2.539 348 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 348 H CA 0.000 56.209 56.048 0.269 0.000 1.023 348 H CB 0.000 29.871 29.762 0.182 0.000 1.292 348 H HN 0.000 nan 8.280 nan 0.000 0.496