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 3c0k_1_A DATA FIRST_RESID 2 DATA SEQUENCE SVRLVLAKGR EKSLLRRHPW VFSGAVARXE GKASLGETID IVDHQGKWLA DATA SEQUENCE RGAYSPASQI RARVWTFDPS ESIDIAFFSR RLQQAQKWRD WLAQKDGLDS DATA SEQUENCE YRLIAGESDG LPGITIDRFG NFLVLQLLSA GAEYQRAALI SALQTLYPEC DATA SEQUENCE SIYDRSDVAV RKKEGXELTQ GPVTGELPPA LLPIEEHGXK LLVDIQHGHK DATA SEQUENCE TGYYLDQRDS RLATRRYVEN KRVLNCFSYT GGFAVSALXG GCSQVVSVDT DATA SEQUENCE SQEALDIARQ NVELNKLDLS KAEFVRDDVF KLLRTYRDRG EKFDVIVXDP DATA SEQUENCE PKFVENKSQL XGACRGYKDI NXLAIQLLNE GGILLTFSCS GLXTSDLFQK DATA SEQUENCE IIADAAIDAG RDVQFIEQFR QAADHPVIAT YPEGLYLKGF ACRV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.597 174.600 -0.006 0.000 1.055 2 S CA 0.000 58.204 58.200 0.006 0.000 1.107 2 S CB 0.000 63.206 63.200 0.009 0.000 0.593 3 V N 2.334 122.228 119.914 -0.033 0.000 2.788 3 V HA 0.515 4.636 4.120 0.003 0.000 0.307 3 V C 0.114 176.168 176.094 -0.066 0.000 1.069 3 V CA 0.486 62.745 62.300 -0.068 0.000 1.173 3 V CB 0.769 32.518 31.823 -0.124 0.000 0.925 3 V HN 0.553 nan 8.190 nan 0.000 0.492 4 R N 5.321 125.780 120.500 -0.069 0.000 2.740 4 R HA 0.599 4.941 4.340 0.003 0.000 0.282 4 R C -0.999 175.251 176.300 -0.084 0.000 0.969 4 R CA -0.855 55.211 56.100 -0.057 0.000 0.918 4 R CB 2.091 32.381 30.300 -0.018 0.000 1.175 4 R HN 0.768 nan 8.270 nan 0.000 0.464 5 L N 3.119 124.295 121.223 -0.079 0.000 2.277 5 L HA 0.395 4.737 4.340 0.003 0.000 0.284 5 L C -1.014 175.832 176.870 -0.041 0.000 1.028 5 L CA -0.884 53.918 54.840 -0.063 0.000 0.835 5 L CB 1.335 43.363 42.059 -0.051 0.000 1.215 5 L HN 0.356 nan 8.230 nan 0.000 0.425 6 V N 6.052 125.953 119.914 -0.020 0.000 2.498 6 V HA 0.278 4.399 4.120 0.003 0.000 0.279 6 V C 0.433 176.537 176.094 0.016 0.000 1.048 6 V CA -0.379 61.921 62.300 0.000 0.000 0.967 6 V CB 1.362 33.191 31.823 0.011 0.000 0.988 6 V HN 0.614 nan 8.190 nan 0.000 0.473 7 L N 3.867 125.107 121.223 0.028 0.000 2.343 7 L HA 0.678 5.020 4.340 0.003 0.000 0.275 7 L C 0.785 177.690 176.870 0.058 0.000 1.056 7 L CA -0.528 54.335 54.840 0.038 0.000 0.804 7 L CB 1.333 43.412 42.059 0.035 0.000 1.203 7 L HN 0.751 nan 8.230 nan 0.000 0.440 8 A N 2.572 125.416 122.820 0.039 0.000 2.466 8 A HA 0.090 4.412 4.320 0.003 0.000 0.238 8 A C 0.209 177.788 177.584 -0.008 0.000 1.074 8 A CA -0.131 51.918 52.037 0.021 0.000 0.774 8 A CB 0.090 19.095 19.000 0.008 0.000 1.015 8 A HN 0.771 nan 8.150 nan 0.000 0.498 9 K N 0.845 121.191 120.400 -0.091 0.000 2.489 9 K HA 0.251 4.573 4.320 0.003 0.000 0.278 9 K C 1.157 177.651 176.600 -0.177 0.000 1.000 9 K CA 1.157 57.254 56.287 -0.318 0.000 1.012 9 K CB -0.171 32.016 32.500 -0.522 0.000 0.903 9 K HN 1.716 nan 8.250 nan 0.000 0.485 10 G N 3.695 112.408 108.800 -0.145 0.000 2.179 10 G HA2 -0.259 3.702 3.960 0.003 0.000 0.257 10 G HA3 -0.259 3.702 3.960 0.003 0.000 0.257 10 G C 0.327 175.216 174.900 -0.020 0.000 1.010 10 G CA 0.230 45.292 45.100 -0.062 0.000 0.736 10 G HN 0.669 nan 8.290 nan 0.000 0.513 11 R N -0.010 120.489 120.500 -0.001 0.000 2.596 11 R HA 0.144 4.485 4.340 0.003 0.000 0.369 11 R C 1.339 177.661 176.300 0.037 0.000 1.042 11 R CA 0.611 56.723 56.100 0.020 0.000 1.120 11 R CB 0.427 30.741 30.300 0.022 0.000 1.353 11 R HN 0.677 nan 8.270 nan 0.000 0.564 12 E N 0.250 120.474 120.200 0.040 0.000 2.501 12 E HA 0.063 4.415 4.350 0.003 0.000 0.201 12 E C 0.628 177.256 176.600 0.048 0.000 1.016 12 E CA -0.128 56.301 56.400 0.047 0.000 0.920 12 E CB 0.313 30.045 29.700 0.054 0.000 1.023 12 E HN -0.181 nan 8.360 nan 0.000 0.474 13 K N 1.473 121.898 120.400 0.040 0.000 2.152 13 K HA -0.102 4.219 4.320 0.003 0.000 0.206 13 K C 2.160 178.787 176.600 0.046 0.000 1.048 13 K CA 1.524 57.833 56.287 0.036 0.000 0.933 13 K CB -0.514 32.002 32.500 0.028 0.000 0.721 13 K HN 0.370 nan 8.250 nan 0.000 0.447 14 S N 1.323 117.059 115.700 0.059 0.000 2.356 14 S HA -0.089 4.382 4.470 0.003 0.000 0.223 14 S C 1.982 176.654 174.600 0.121 0.000 1.032 14 S CA 0.750 59.000 58.200 0.084 0.000 1.005 14 S CB -0.355 62.885 63.200 0.066 0.000 0.867 14 S HN 0.052 nan 8.310 nan 0.000 0.449 15 L N 1.483 122.777 121.223 0.118 0.000 2.191 15 L HA 0.120 4.462 4.340 0.003 0.000 0.212 15 L C 2.433 179.337 176.870 0.057 0.000 1.103 15 L CA 1.228 56.173 54.840 0.175 0.000 0.769 15 L CB -1.575 40.577 42.059 0.154 0.000 0.908 15 L HN 0.411 nan 8.230 nan 0.000 0.438 16 L N -0.934 120.303 121.223 0.024 0.000 2.291 16 L HA -0.109 4.232 4.340 0.003 0.000 0.214 16 L C 2.135 178.964 176.870 -0.068 0.000 1.120 16 L CA 0.543 55.368 54.840 -0.025 0.000 0.799 16 L CB -0.392 41.669 42.059 0.004 0.000 0.925 16 L HN 0.220 nan 8.230 nan 0.000 0.446 17 R N 0.506 120.985 120.500 -0.034 0.000 2.317 17 R HA 0.130 4.471 4.340 0.003 0.000 0.208 17 R C 0.353 176.601 176.300 -0.086 0.000 0.914 17 R CA -0.101 55.978 56.100 -0.035 0.000 1.060 17 R CB 0.052 30.371 30.300 0.033 0.000 1.015 17 R HN 0.254 nan 8.270 nan 0.000 0.498 18 R N 0.235 120.616 120.500 -0.197 0.000 3.770 18 R HA -0.174 4.167 4.340 0.003 0.000 0.305 18 R C 0.068 176.408 176.300 0.066 0.000 1.184 18 R CA 0.609 56.455 56.100 -0.424 0.000 0.823 18 R CB -2.148 27.762 30.300 -0.648 0.000 1.285 18 R HN 0.368 nan 8.270 nan 0.000 0.499 19 H N 1.950 121.070 119.070 0.084 0.000 2.848 19 H HA 0.050 4.607 4.556 0.003 0.000 0.341 19 H C -1.224 174.196 175.328 0.152 0.000 1.060 19 H CA -1.074 55.029 56.048 0.092 0.000 1.444 19 H CB 1.276 31.085 29.762 0.077 0.000 1.446 19 H HN -0.021 nan 8.280 nan 0.000 0.583 20 P HA -0.067 nan 4.420 nan 0.000 0.229 20 P C -0.191 177.238 177.300 0.216 0.000 1.160 20 P CA 0.608 63.686 63.100 -0.037 0.000 0.777 20 P CB 0.332 31.820 31.700 -0.354 0.000 0.814 21 W N 0.337 121.756 121.300 0.197 0.000 2.469 21 W HA 0.401 5.063 4.660 0.003 0.000 0.320 21 W C -0.466 175.853 176.519 -0.334 0.000 1.086 21 W CA -1.027 56.221 57.345 -0.162 0.000 1.211 21 W CB 1.213 30.488 29.460 -0.308 0.000 1.298 21 W HN -0.417 nan 8.180 nan 0.000 0.525 22 V N 5.343 125.130 119.914 -0.211 0.000 2.349 22 V HA 0.260 4.382 4.120 0.003 0.000 0.284 22 V C -0.297 175.642 176.094 -0.257 0.000 1.014 22 V CA -0.923 61.268 62.300 -0.182 0.000 0.826 22 V CB -0.085 31.681 31.823 -0.095 0.000 1.009 22 V HN 0.191 nan 8.190 nan 0.000 0.431 23 F N 2.055 122.013 119.950 0.013 0.000 2.410 23 F HA 0.219 4.747 4.527 0.003 0.000 0.334 23 F C 1.948 177.733 175.800 -0.026 0.000 1.134 23 F CA 0.625 58.611 58.000 -0.023 0.000 1.227 23 F CB 1.165 40.162 39.000 -0.007 0.000 1.194 23 F HN 0.494 nan 8.300 nan 0.000 0.571 24 S N 1.969 117.771 115.700 0.169 0.000 2.365 24 S HA -0.186 4.286 4.470 0.003 0.000 0.225 24 S C 2.321 176.969 174.600 0.080 0.000 1.039 24 S CA 1.859 60.109 58.200 0.084 0.000 1.033 24 S CB -0.962 62.267 63.200 0.049 0.000 0.887 24 S HN 0.914 nan 8.310 nan 0.000 0.447 25 G N 0.201 109.052 108.800 0.086 0.000 2.499 25 G HA2 -0.021 3.940 3.960 0.003 0.000 0.221 25 G HA3 -0.021 3.940 3.960 0.003 0.000 0.221 25 G C 1.448 176.382 174.900 0.057 0.000 1.109 25 G CA 0.964 46.096 45.100 0.053 0.000 0.749 25 G HN 0.743 nan 8.290 nan 0.000 0.568 26 A N -0.287 122.585 122.820 0.086 0.000 2.081 26 A HA 0.441 4.762 4.320 0.003 0.000 0.214 26 A C 1.073 178.686 177.584 0.049 0.000 1.158 26 A CA 0.090 52.169 52.037 0.069 0.000 0.724 26 A CB 0.152 19.207 19.000 0.091 0.000 0.826 26 A HN 0.158 nan 8.150 nan 0.000 0.463 27 V N 0.755 120.698 119.914 0.049 0.000 2.479 27 V HA 0.281 4.402 4.120 0.003 0.000 0.281 27 V C 1.513 177.627 176.094 0.034 0.000 1.031 27 V CA 0.317 62.641 62.300 0.040 0.000 1.038 27 V CB 0.467 32.319 31.823 0.050 0.000 0.981 27 V HN 0.465 nan 8.190 nan 0.000 0.478 28 A N 6.125 128.963 122.820 0.030 0.000 1.861 28 A HA 0.227 4.548 4.320 0.003 0.000 0.212 28 A C 1.014 178.611 177.584 0.023 0.000 1.199 28 A CA 1.242 53.295 52.037 0.028 0.000 0.613 28 A CB 0.113 19.135 19.000 0.036 0.000 0.846 28 A HN 0.934 nan 8.150 nan 0.000 0.446 32 G N 2.148 110.908 108.800 -0.068 0.000 2.354 32 G HA2 0.075 4.037 3.960 0.003 0.000 0.582 32 G HA3 0.075 4.037 3.960 0.003 0.000 0.582 32 G C -1.765 173.075 174.900 -0.100 0.000 1.316 32 G CA -1.070 43.986 45.100 -0.073 0.000 0.995 32 G HN 0.172 nan 8.290 nan 0.000 0.573 33 K N -0.390 119.958 120.400 -0.087 0.000 2.450 33 K HA 0.833 5.155 4.320 0.003 0.000 0.257 33 K C -0.428 176.115 176.600 -0.096 0.000 0.953 33 K CA -0.219 56.017 56.287 -0.085 0.000 0.844 33 K CB 1.562 34.042 32.500 -0.033 0.000 1.103 33 K HN 1.848 nan 8.250 nan 0.000 0.429 34 A N 2.264 124.984 122.820 -0.167 0.000 2.355 34 A HA 0.661 4.982 4.320 0.003 0.000 0.324 34 A C -0.477 177.137 177.584 0.050 0.000 1.117 34 A CA -0.709 51.255 52.037 -0.123 0.000 0.785 34 A CB 1.201 20.019 19.000 -0.302 0.000 1.254 34 A HN 0.714 nan 8.150 nan 0.000 0.453 35 S N 0.280 116.043 115.700 0.105 0.000 2.632 35 S HA 0.394 4.865 4.470 0.003 0.000 0.267 35 S C 0.306 175.031 174.600 0.208 0.000 1.276 35 S CA -0.526 57.775 58.200 0.168 0.000 0.998 35 S CB 0.755 64.064 63.200 0.182 0.000 0.953 35 S HN 0.758 nan 8.310 nan 0.000 0.547 36 L N 1.983 123.307 121.223 0.170 0.000 2.584 36 L HA 0.350 4.691 4.340 0.003 0.000 0.272 36 L C 1.206 178.136 176.870 0.101 0.000 1.195 36 L CA 1.129 56.025 54.840 0.093 0.000 0.920 36 L CB -0.545 41.545 42.059 0.051 0.000 1.173 36 L HN 0.981 nan 8.230 nan 0.000 0.489 37 G N 2.538 111.338 108.800 0.000 0.000 2.199 37 G HA2 -0.324 3.638 3.960 0.003 0.000 0.254 37 G HA3 -0.324 3.638 3.960 0.003 0.000 0.254 37 G C 0.337 174.954 174.900 -0.472 0.000 0.982 37 G CA 0.360 45.429 45.100 -0.051 0.000 0.632 37 G HN 0.774 nan 8.290 nan 0.000 0.529 38 E N 1.266 121.125 120.200 -0.568 0.000 2.415 38 E HA 0.353 4.704 4.350 0.003 0.000 0.262 38 E C 0.325 176.729 176.600 -0.327 0.000 1.038 38 E CA 0.359 56.278 56.400 -0.801 0.000 0.921 38 E CB 0.250 29.782 29.700 -0.280 0.000 0.950 38 E HN 0.197 nan 8.360 nan 0.000 0.438 39 T N 5.079 119.487 114.554 -0.243 0.000 2.870 39 T HA 0.341 4.692 4.350 0.003 0.000 0.300 39 T C 0.252 174.942 174.700 -0.016 0.000 0.989 39 T CA 0.008 62.102 62.100 -0.011 0.000 1.139 39 T CB -0.135 68.742 68.868 0.015 0.000 0.920 39 T HN 0.435 nan 8.240 nan 0.000 0.537 40 I N -0.865 119.709 120.570 0.007 0.000 3.191 40 I HA 0.702 4.873 4.170 0.003 0.000 0.313 40 I C -1.256 174.858 176.117 -0.005 0.000 1.193 40 I CA -1.321 59.965 61.300 -0.023 0.000 0.968 40 I CB 2.405 40.359 38.000 -0.076 0.000 1.262 40 I HN 0.232 nan 8.210 nan 0.000 0.456 41 D N 2.690 123.085 120.400 -0.008 0.000 2.217 41 D HA 0.620 5.261 4.640 0.003 0.000 0.248 41 D C -0.643 175.569 176.300 -0.147 0.000 1.008 41 D CA -0.018 53.966 54.000 -0.025 0.000 0.914 41 D CB 2.638 43.516 40.800 0.131 0.000 1.182 41 D HN 0.651 nan 8.370 nan 0.000 0.451 42 I N -1.035 119.340 120.570 -0.325 0.000 2.406 42 I HA 0.649 4.820 4.170 0.003 0.000 0.290 42 I C -0.332 175.613 176.117 -0.287 0.000 0.999 42 I CA -0.889 60.252 61.300 -0.265 0.000 1.124 42 I CB 1.732 39.570 38.000 -0.271 0.000 1.289 42 I HN 0.089 nan 8.210 nan 0.000 0.441 43 V N 1.731 121.565 119.914 -0.133 0.000 3.141 43 V HA 0.702 4.823 4.120 0.003 0.000 0.312 43 V C -0.699 175.384 176.094 -0.018 0.000 1.157 43 V CA -0.600 61.658 62.300 -0.069 0.000 1.041 43 V CB 1.756 33.572 31.823 -0.011 0.000 1.071 43 V HN 0.950 nan 8.190 nan 0.000 0.441 44 D N 0.361 120.770 120.400 0.015 0.000 2.478 44 D HA 0.207 4.848 4.640 0.003 0.000 0.269 44 D C 1.312 177.659 176.300 0.078 0.000 1.232 44 D CA 0.375 54.421 54.000 0.077 0.000 1.059 44 D CB -0.045 40.825 40.800 0.117 0.000 1.104 44 D HN 0.877 nan 8.370 nan 0.000 0.566 45 H N -1.347 117.729 119.070 0.009 0.000 2.518 45 H HA -0.095 4.463 4.556 0.003 0.000 0.289 45 H C 0.683 176.019 175.328 0.013 0.000 1.051 45 H CA 1.255 57.309 56.048 0.010 0.000 1.280 45 H CB -0.255 29.514 29.762 0.010 0.000 1.380 45 H HN 0.522 nan 8.280 nan 0.000 0.566 46 Q N 0.016 119.491 119.800 -0.541 0.000 2.319 46 Q HA 0.200 4.542 4.340 0.003 0.000 0.202 46 Q C 0.872 176.783 176.000 -0.149 0.000 0.896 46 Q CA 0.266 55.832 55.803 -0.395 0.000 0.942 46 Q CB 0.865 29.332 28.738 -0.452 0.000 1.083 46 Q HN 0.775 nan 8.270 nan 0.000 0.510 47 G N 1.436 110.187 108.800 -0.082 0.000 2.175 47 G HA2 -0.233 3.728 3.960 0.003 0.000 0.244 47 G HA3 -0.233 3.728 3.960 0.003 0.000 0.244 47 G C -0.119 174.797 174.900 0.026 0.000 0.982 47 G CA -0.218 44.872 45.100 -0.017 0.000 0.641 47 G HN 0.095 nan 8.290 nan 0.000 0.527 48 K N -0.175 120.237 120.400 0.021 0.000 2.368 48 K HA 0.378 4.700 4.320 0.003 0.000 0.282 48 K C 0.131 176.815 176.600 0.141 0.000 1.035 48 K CA -0.718 55.620 56.287 0.084 0.000 0.973 48 K CB 0.278 32.816 32.500 0.063 0.000 0.957 48 K HN 0.329 nan 8.250 nan 0.000 0.474 49 W N 4.505 125.811 121.300 0.011 0.000 2.264 49 W HA 0.036 4.698 4.660 0.003 0.000 0.331 49 W C -0.060 176.487 176.519 0.047 0.000 1.364 49 W CA 0.127 57.484 57.345 0.021 0.000 1.253 49 W CB 0.365 29.834 29.460 0.015 0.000 1.215 49 W HN 0.512 nan 8.180 nan 0.000 0.561 50 L N 4.806 125.722 121.223 -0.513 0.000 2.730 50 L HA 0.541 4.882 4.340 0.003 0.000 0.236 50 L C 0.675 177.012 176.870 -0.888 0.000 1.061 50 L CA 0.915 55.517 54.840 -0.396 0.000 0.898 50 L CB -0.547 41.399 42.059 -0.188 0.000 1.270 50 L HN 0.547 nan 8.230 nan 0.000 0.500 51 A N -0.772 121.034 122.820 -1.690 0.000 2.544 51 A HA 0.672 4.993 4.320 0.003 0.000 0.291 51 A C -1.209 175.784 177.584 -0.985 0.000 1.055 51 A CA -0.637 50.557 52.037 -1.405 0.000 0.651 51 A CB 0.962 19.495 19.000 -0.777 0.000 1.296 51 A HN -0.043 nan 8.150 nan 0.000 0.431 52 R N 0.233 120.545 120.500 -0.314 0.000 2.393 52 R HA 0.612 4.953 4.340 0.003 0.000 0.315 52 R C 0.129 176.395 176.300 -0.056 0.000 0.952 52 R CA 0.428 56.526 56.100 -0.003 0.000 0.842 52 R CB 1.488 31.944 30.300 0.260 0.000 1.163 52 R HN 1.380 nan 8.270 nan 0.000 0.450 53 G N 1.481 110.247 108.800 -0.057 0.000 3.086 53 G HA2 0.701 4.662 3.960 0.003 0.000 0.282 53 G HA3 0.701 4.662 3.960 0.003 0.000 0.282 53 G C -1.629 173.248 174.900 -0.039 0.000 1.343 53 G CA -0.585 44.434 45.100 -0.134 0.000 0.895 53 G HN 0.679 nan 8.290 nan 0.000 0.557 54 A N -1.041 121.619 122.820 -0.265 0.000 2.342 54 A HA 0.631 4.952 4.320 0.003 0.000 0.323 54 A C -1.445 176.091 177.584 -0.079 0.000 1.125 54 A CA -0.560 51.417 52.037 -0.100 0.000 0.785 54 A CB 1.155 20.066 19.000 -0.150 0.000 1.221 54 A HN 0.831 nan 8.150 nan 0.000 0.463 55 Y N 2.123 122.328 120.300 -0.160 0.000 2.335 55 Y HA 0.460 5.012 4.550 0.003 0.000 0.331 55 Y C 0.558 176.384 175.900 -0.124 0.000 1.094 55 Y CA 0.033 58.050 58.100 -0.139 0.000 1.253 55 Y CB 1.271 39.663 38.460 -0.113 0.000 1.203 55 Y HN 0.513 nan 8.280 nan 0.000 0.508 56 S N 8.583 123.916 115.700 -0.612 0.000 2.259 56 S HA 0.312 4.784 4.470 0.003 0.000 0.181 56 S C -1.892 172.290 174.600 -0.697 0.000 1.589 56 S CA -1.437 56.445 58.200 -0.530 0.000 1.234 56 S CB 0.548 63.546 63.200 -0.336 0.000 1.119 56 S HN 0.662 nan 8.310 nan 0.000 0.458 57 P HA -0.031 nan 4.420 nan 0.000 0.220 57 P C 0.978 178.121 177.300 -0.263 0.000 1.148 57 P CA 0.861 63.608 63.100 -0.587 0.000 0.803 57 P CB 0.151 31.633 31.700 -0.363 0.000 0.782 58 A N -0.705 121.985 122.820 -0.216 0.000 2.238 58 A HA 0.164 4.485 4.320 0.003 0.000 0.210 58 A C 1.428 178.936 177.584 -0.127 0.000 1.179 58 A CA 0.255 52.214 52.037 -0.131 0.000 0.827 58 A CB -0.467 18.476 19.000 -0.096 0.000 0.856 58 A HN 0.316 nan 8.150 nan 0.000 0.488 59 S N -1.455 114.143 115.700 -0.171 0.000 2.681 59 S HA 0.339 4.811 4.470 0.003 0.000 0.299 59 S C 0.798 175.319 174.600 -0.131 0.000 1.113 59 S CA -0.557 57.549 58.200 -0.157 0.000 1.013 59 S CB 0.881 63.955 63.200 -0.209 0.000 1.076 59 S HN 0.307 nan 8.310 nan 0.000 0.534 60 Q N 1.291 121.035 119.800 -0.093 0.000 2.172 60 Q HA 0.152 4.493 4.340 0.003 0.000 0.200 60 Q C 0.250 176.254 176.000 0.006 0.000 0.964 60 Q CA 1.020 56.816 55.803 -0.011 0.000 0.855 60 Q CB -0.281 28.474 28.738 0.029 0.000 0.918 60 Q HN 0.708 nan 8.270 nan 0.000 0.444 61 I N 2.197 122.660 120.570 -0.178 0.000 2.243 61 I HA 0.091 4.263 4.170 0.003 0.000 0.297 61 I C 1.278 177.196 176.117 -0.331 0.000 1.161 61 I CA -0.308 60.751 61.300 -0.401 0.000 1.298 61 I CB 0.456 37.969 38.000 -0.811 0.000 1.475 61 I HN -0.154 nan 8.210 nan 0.000 0.561 62 R N 4.003 124.373 120.500 -0.217 0.000 2.200 62 R HA 0.049 4.390 4.340 0.003 0.000 0.234 62 R C 0.206 176.385 176.300 -0.200 0.000 1.127 62 R CA 0.706 56.689 56.100 -0.196 0.000 0.989 62 R CB -0.023 30.235 30.300 -0.069 0.000 0.869 62 R HN 0.717 nan 8.270 nan 0.000 0.459 63 A N -0.688 122.003 122.820 -0.216 0.000 2.577 63 A HA 0.632 4.954 4.320 0.003 0.000 0.297 63 A C -1.266 176.167 177.584 -0.252 0.000 1.060 63 A CA -0.868 51.051 52.037 -0.197 0.000 0.697 63 A CB 1.246 20.187 19.000 -0.098 0.000 1.281 63 A HN 0.171 nan 8.150 nan 0.000 0.402 64 R N 1.029 121.343 120.500 -0.310 0.000 2.562 64 R HA 0.580 4.921 4.340 0.003 0.000 0.298 64 R C -0.997 175.054 176.300 -0.415 0.000 0.961 64 R CA -0.848 55.076 56.100 -0.293 0.000 0.881 64 R CB 2.197 32.293 30.300 -0.341 0.000 1.159 64 R HN 0.459 nan 8.270 nan 0.000 0.450 65 V N 2.804 122.527 119.914 -0.319 0.000 2.470 65 V HA -0.003 4.119 4.120 0.003 0.000 0.276 65 V C 0.500 176.409 176.094 -0.309 0.000 1.040 65 V CA 0.210 62.269 62.300 -0.402 0.000 1.008 65 V CB 0.588 32.059 31.823 -0.587 0.000 0.990 65 V HN 0.846 nan 8.190 nan 0.000 0.477 66 W N 2.503 123.675 121.300 -0.214 0.000 2.525 66 W HA 0.120 4.781 4.660 0.002 0.000 0.288 66 W C 1.263 177.735 176.519 -0.079 0.000 1.200 66 W CA 0.722 57.995 57.345 -0.120 0.000 1.349 66 W CB 0.353 29.613 29.460 -0.334 0.000 1.102 66 W HN 0.604 nan 8.180 nan 0.000 0.558 67 T N -1.872 112.691 114.554 0.015 0.000 2.840 67 T HA 0.274 4.625 4.350 0.003 0.000 0.317 67 T C -0.998 173.632 174.700 -0.116 0.000 1.401 67 T CA -0.686 61.438 62.100 0.041 0.000 1.028 67 T CB 0.625 69.590 68.868 0.162 0.000 1.317 67 T HN -0.124 nan 8.240 nan 0.000 0.495 68 F N 0.935 121.026 119.950 0.236 0.000 2.661 68 F HA 0.362 4.890 4.527 0.003 0.000 0.306 68 F C 0.865 176.943 175.800 0.464 0.000 1.094 68 F CA -0.621 57.542 58.000 0.272 0.000 1.254 68 F CB 0.775 39.862 39.000 0.144 0.000 1.040 68 F HN 0.386 nan 8.300 nan 0.000 0.562 69 D N 1.473 122.164 120.400 0.485 0.000 2.359 69 D HA 0.173 4.814 4.640 0.003 0.000 0.230 69 D C -1.852 174.466 176.300 0.031 0.000 1.118 69 D CA -2.354 51.796 54.000 0.250 0.000 0.844 69 D CB 1.661 42.558 40.800 0.162 0.000 1.059 69 D HN -0.037 nan 8.370 nan 0.000 0.493 70 P HA -0.127 nan 4.420 nan 0.000 0.217 70 P C 0.801 177.800 177.300 -0.503 0.000 1.151 70 P CA 1.084 63.609 63.100 -0.959 0.000 0.849 70 P CB 0.348 31.597 31.700 -0.752 0.000 0.787 71 S N -1.595 113.955 115.700 -0.250 0.000 2.575 71 S HA 0.009 4.481 4.470 0.003 0.000 0.215 71 S C 0.682 175.226 174.600 -0.092 0.000 0.966 71 S CA -0.122 57.984 58.200 -0.157 0.000 0.911 71 S CB -0.492 62.644 63.200 -0.106 0.000 0.780 71 S HN 0.258 nan 8.310 nan 0.000 0.514 72 E N 2.325 122.487 120.200 -0.062 0.000 2.105 72 E HA 0.253 4.605 4.350 0.003 0.000 0.285 72 E C -0.800 175.747 176.600 -0.089 0.000 1.055 72 E CA -0.199 56.186 56.400 -0.025 0.000 0.843 72 E CB 0.474 30.207 29.700 0.054 0.000 1.067 72 E HN 0.069 nan 8.360 nan 0.000 0.398 73 S N 3.955 119.596 115.700 -0.099 0.000 2.610 73 S HA 0.307 4.779 4.470 0.003 0.000 0.273 73 S C 0.253 174.682 174.600 -0.284 0.000 1.274 73 S CA -0.766 57.346 58.200 -0.147 0.000 1.023 73 S CB 0.596 63.745 63.200 -0.086 0.000 0.962 73 S HN 0.610 nan 8.310 nan 0.000 0.523 74 I N 0.854 121.182 120.570 -0.404 0.000 2.291 74 I HA 0.612 4.784 4.170 0.003 0.000 0.290 74 I C -0.946 175.005 176.117 -0.278 0.000 1.050 74 I CA -0.464 60.419 61.300 -0.696 0.000 1.245 74 I CB 0.135 37.494 38.000 -1.068 0.000 1.405 74 I HN 0.497 nan 8.210 nan 0.000 0.478 75 D N 4.611 124.948 120.400 -0.106 0.000 2.895 75 D HA 0.363 5.004 4.640 0.003 0.000 0.320 75 D C 0.782 177.226 176.300 0.240 0.000 1.249 75 D CA -0.758 53.292 54.000 0.083 0.000 0.997 75 D CB 0.695 41.519 40.800 0.040 0.000 1.430 75 D HN 0.340 nan 8.370 nan 0.000 0.558 76 I N 0.186 120.880 120.570 0.207 0.000 2.194 76 I HA -0.272 3.900 4.170 0.003 0.000 0.246 76 I C 2.374 178.600 176.117 0.182 0.000 1.093 76 I CA 2.025 63.456 61.300 0.218 0.000 1.355 76 I CB -0.464 37.601 38.000 0.108 0.000 1.046 76 I HN 0.553 nan 8.210 nan 0.000 0.413 77 A N 0.520 123.407 122.820 0.111 0.000 1.933 77 A HA -0.252 4.070 4.320 0.003 0.000 0.218 77 A C 2.211 179.827 177.584 0.053 0.000 1.175 77 A CA 1.383 53.461 52.037 0.068 0.000 0.628 77 A CB -0.907 18.121 19.000 0.046 0.000 0.814 77 A HN 0.479 nan 8.150 nan 0.000 0.444 78 F N -0.061 119.812 119.950 -0.129 0.000 2.095 78 F HA -0.161 4.368 4.527 0.003 0.000 0.298 78 F C 1.803 177.428 175.800 -0.291 0.000 1.104 78 F CA 1.747 59.579 58.000 -0.279 0.000 1.232 78 F CB -0.487 38.200 39.000 -0.522 0.000 0.987 78 F HN 0.200 nan 8.300 nan 0.000 0.475 79 F N -0.153 119.718 119.950 -0.131 0.000 2.234 79 F HA -0.092 4.437 4.527 0.003 0.000 0.299 79 F C 2.979 178.697 175.800 -0.138 0.000 1.087 79 F CA 1.384 59.262 58.000 -0.203 0.000 1.340 79 F CB -1.404 37.575 39.000 -0.036 0.000 1.031 79 F HN 0.069 nan 8.300 nan 0.000 0.500 80 S N 0.165 115.916 115.700 0.085 0.000 2.356 80 S HA -0.173 4.298 4.470 0.003 0.000 0.223 80 S C 2.313 176.902 174.600 -0.020 0.000 1.032 80 S CA 1.265 59.488 58.200 0.040 0.000 1.005 80 S CB -0.133 63.085 63.200 0.030 0.000 0.867 80 S HN 0.294 nan 8.310 nan 0.000 0.449 81 R N 0.185 120.641 120.500 -0.073 0.000 2.081 81 R HA 0.074 4.416 4.340 0.003 0.000 0.235 81 R C 2.686 178.921 176.300 -0.108 0.000 1.131 81 R CA 1.048 57.097 56.100 -0.085 0.000 0.960 81 R CB -0.220 30.025 30.300 -0.092 0.000 0.856 81 R HN 0.299 nan 8.270 nan 0.000 0.436 82 R N 0.784 121.156 120.500 -0.212 0.000 2.075 82 R HA -0.062 4.280 4.340 0.003 0.000 0.232 82 R C 2.347 178.630 176.300 -0.028 0.000 1.126 82 R CA 1.078 57.069 56.100 -0.181 0.000 0.963 82 R CB -0.636 29.455 30.300 -0.349 0.000 0.858 82 R HN 0.263 nan 8.270 nan 0.000 0.435 83 L N 0.763 122.003 121.223 0.028 0.000 2.046 83 L HA -0.196 4.146 4.340 0.003 0.000 0.208 83 L C 2.629 179.573 176.870 0.123 0.000 1.077 83 L CA 1.417 56.331 54.840 0.122 0.000 0.747 83 L CB -0.382 41.793 42.059 0.193 0.000 0.896 83 L HN 0.212 nan 8.230 nan 0.000 0.432 84 Q N -0.627 119.211 119.800 0.063 0.000 2.079 84 Q HA -0.228 4.114 4.340 0.003 0.000 0.200 84 Q C 2.290 178.325 176.000 0.057 0.000 0.974 84 Q CA 1.351 57.184 55.803 0.050 0.000 0.840 84 Q CB -0.036 28.706 28.738 0.007 0.000 0.898 84 Q HN 0.561 nan 8.270 nan 0.000 0.430 85 Q N -0.205 119.617 119.800 0.036 0.000 2.119 85 Q HA -0.125 4.217 4.340 0.003 0.000 0.201 85 Q C 2.069 178.115 176.000 0.077 0.000 0.972 85 Q CA 1.227 57.053 55.803 0.039 0.000 0.847 85 Q CB -0.128 28.614 28.738 0.007 0.000 0.903 85 Q HN 0.344 nan 8.270 nan 0.000 0.433 86 A N 0.774 123.649 122.820 0.091 0.000 1.898 86 A HA -0.236 4.085 4.320 0.003 0.000 0.216 86 A C 2.030 179.707 177.584 0.156 0.000 1.181 86 A CA 1.518 53.635 52.037 0.133 0.000 0.620 86 A CB -0.454 18.620 19.000 0.124 0.000 0.819 86 A HN 0.236 nan 8.150 nan 0.000 0.442 87 Q N 0.438 120.325 119.800 0.146 0.000 2.181 87 Q HA -0.188 4.154 4.340 0.003 0.000 0.205 87 Q C 2.021 178.082 176.000 0.101 0.000 0.980 87 Q CA 2.087 57.972 55.803 0.137 0.000 0.862 87 Q CB -0.297 28.563 28.738 0.204 0.000 0.905 87 Q HN 0.630 nan 8.270 nan 0.000 0.429 88 K N -0.486 119.989 120.400 0.125 0.000 2.063 88 K HA -0.207 4.115 4.320 0.003 0.000 0.208 88 K C 1.923 178.654 176.600 0.219 0.000 1.048 88 K CA 1.553 57.924 56.287 0.139 0.000 0.928 88 K CB -0.779 31.793 32.500 0.120 0.000 0.713 88 K HN 0.583 nan 8.250 nan 0.000 0.442 89 W N 1.393 122.696 121.300 0.005 0.000 2.379 89 W HA -0.190 4.472 4.660 0.002 0.000 0.307 89 W C 1.682 178.212 176.519 0.017 0.000 1.200 89 W CA 0.764 58.118 57.345 0.015 0.000 1.297 89 W CB 0.036 29.490 29.460 -0.011 0.000 1.140 89 W HN 0.071 nan 8.180 nan 0.000 0.507 90 R N 0.991 121.370 120.500 -0.203 0.000 2.148 90 R HA -0.120 4.222 4.340 0.003 0.000 0.227 90 R C 1.659 177.625 176.300 -0.557 0.000 1.103 90 R CA 1.683 57.403 56.100 -0.634 0.000 0.983 90 R CB -0.936 28.819 30.300 -0.910 0.000 0.874 90 R HN 0.131 nan 8.270 nan 0.000 0.451 91 D N -1.124 119.133 120.400 -0.238 0.000 2.117 91 D HA -0.184 4.458 4.640 0.003 0.000 0.198 91 D C 1.540 177.769 176.300 -0.118 0.000 0.982 91 D CA 0.854 54.775 54.000 -0.132 0.000 0.828 91 D CB -0.264 40.535 40.800 -0.001 0.000 0.967 91 D HN 0.263 nan 8.370 nan 0.000 0.464 92 W N 1.418 122.581 121.300 -0.229 0.000 2.381 92 W HA -0.054 4.607 4.660 0.002 0.000 0.301 92 W C 2.082 178.394 176.519 -0.345 0.000 1.205 92 W CA 0.929 58.146 57.345 -0.213 0.000 1.285 92 W CB -0.336 29.059 29.460 -0.108 0.000 1.133 92 W HN -0.110 nan 8.180 nan 0.000 0.521 93 L N 0.281 121.280 121.223 -0.373 0.000 2.046 93 L HA -0.185 4.157 4.340 0.003 0.000 0.208 93 L C 2.715 179.313 176.870 -0.453 0.000 1.077 93 L CA 1.417 55.950 54.840 -0.512 0.000 0.747 93 L CB -1.306 40.368 42.059 -0.641 0.000 0.896 93 L HN 0.084 nan 8.230 nan 0.000 0.432 94 A N 0.380 122.962 122.820 -0.398 0.000 1.902 94 A HA -0.280 4.042 4.320 0.003 0.000 0.217 94 A C 2.179 179.610 177.584 -0.254 0.000 1.181 94 A CA 1.943 53.830 52.037 -0.251 0.000 0.623 94 A CB -0.546 18.367 19.000 -0.146 0.000 0.818 94 A HN 0.560 nan 8.150 nan 0.000 0.443 95 Q N -0.184 119.436 119.800 -0.300 0.000 2.123 95 Q HA -0.124 4.217 4.340 0.003 0.000 0.199 95 Q C 1.800 177.584 176.000 -0.361 0.000 0.966 95 Q CA 2.245 57.879 55.803 -0.282 0.000 0.845 95 Q CB -0.310 28.269 28.738 -0.265 0.000 0.907 95 Q HN 0.398 nan 8.270 nan 0.000 0.439 96 K N 0.454 120.517 120.400 -0.561 0.000 2.062 96 K HA -0.078 4.244 4.320 0.003 0.000 0.205 96 K C 0.515 176.901 176.600 -0.356 0.000 1.051 96 K CA 1.671 57.611 56.287 -0.579 0.000 0.941 96 K CB -0.035 31.835 32.500 -1.051 0.000 0.719 96 K HN 0.346 nan 8.250 nan 0.000 0.440 97 D N -0.900 119.280 120.400 -0.366 0.000 2.402 97 D HA 0.195 4.837 4.640 0.003 0.000 0.216 97 D C -0.078 175.924 176.300 -0.496 0.000 1.128 97 D CA 0.594 54.333 54.000 -0.435 0.000 0.833 97 D CB 0.452 40.957 40.800 -0.492 0.000 0.971 97 D HN 0.328 nan 8.370 nan 0.000 0.503 98 G N 1.549 110.174 108.800 -0.292 0.000 2.333 98 G HA2 -0.267 3.695 3.960 0.003 0.000 0.296 98 G HA3 -0.267 3.695 3.960 0.003 0.000 0.296 98 G C -0.062 174.735 174.900 -0.172 0.000 1.059 98 G CA 0.072 45.053 45.100 -0.199 0.000 1.050 98 G HN 0.322 nan 8.290 nan 0.000 0.508 99 L N -0.397 120.743 121.223 -0.139 0.000 2.334 99 L HA 0.657 4.999 4.340 0.003 0.000 0.276 99 L C 0.659 177.542 176.870 0.022 0.000 1.014 99 L CA -0.749 54.061 54.840 -0.050 0.000 0.815 99 L CB 1.704 43.766 42.059 0.005 0.000 1.268 99 L HN 0.267 nan 8.230 nan 0.000 0.428 100 D N -1.270 119.135 120.400 0.009 0.000 2.503 100 D HA 0.124 4.766 4.640 0.003 0.000 0.218 100 D C -0.189 176.043 176.300 -0.114 0.000 1.183 100 D CA -0.117 53.881 54.000 -0.004 0.000 0.827 100 D CB 0.799 41.589 40.800 -0.017 0.000 1.034 100 D HN 0.312 nan 8.370 nan 0.000 0.510 101 S N -0.312 115.304 115.700 -0.140 0.000 2.541 101 S HA 0.692 5.164 4.470 0.003 0.000 0.271 101 S C -1.480 172.937 174.600 -0.305 0.000 1.133 101 S CA -0.820 57.144 58.200 -0.394 0.000 0.876 101 S CB 1.631 64.742 63.200 -0.148 0.000 1.105 101 S HN 0.335 nan 8.310 nan 0.000 0.470 102 Y N -1.185 118.972 120.300 -0.239 0.000 2.810 102 Y HA 0.587 5.138 4.550 0.003 0.000 0.355 102 Y C -1.038 174.720 175.900 -0.237 0.000 1.211 102 Y CA -1.430 56.571 58.100 -0.165 0.000 1.112 102 Y CB 0.487 38.870 38.460 -0.128 0.000 1.383 102 Y HN 0.644 nan 8.280 nan 0.000 0.458 103 R N 1.511 122.045 120.500 0.056 0.000 2.267 103 R HA 0.447 4.788 4.340 0.003 0.000 0.319 103 R C -0.081 176.275 176.300 0.092 0.000 1.067 103 R CA -0.505 55.539 56.100 -0.094 0.000 0.936 103 R CB 0.911 30.950 30.300 -0.435 0.000 1.006 103 R HN 0.847 nan 8.270 nan 0.000 0.452 104 L N 5.857 127.130 121.223 0.083 0.000 2.130 104 L HA 0.286 4.627 4.340 0.003 0.000 0.200 104 L C 0.265 177.191 176.870 0.094 0.000 1.075 104 L CA 1.351 56.277 54.840 0.143 0.000 0.768 104 L CB -0.064 42.047 42.059 0.087 0.000 0.933 104 L HN 0.753 nan 8.230 nan 0.000 0.451 105 I N -0.253 120.352 120.570 0.060 0.000 2.418 105 I HA 0.645 4.816 4.170 0.003 0.000 0.287 105 I C -0.357 175.797 176.117 0.062 0.000 1.008 105 I CA -0.625 60.722 61.300 0.079 0.000 1.104 105 I CB 1.444 39.505 38.000 0.102 0.000 1.264 105 I HN 0.088 nan 8.210 nan 0.000 0.438 106 A N 6.278 129.142 122.820 0.074 0.000 3.245 106 A HA 0.708 5.030 4.320 0.003 0.000 0.282 106 A C 1.139 178.789 177.584 0.110 0.000 1.417 106 A CA 0.106 52.196 52.037 0.087 0.000 1.149 106 A CB -1.337 17.728 19.000 0.107 0.000 1.155 106 A HN 1.729 nan 8.150 nan 0.000 0.602 107 G N 1.149 110.012 108.800 0.105 0.000 2.652 107 G HA2 -0.420 3.542 3.960 0.003 0.000 0.318 107 G HA3 -0.420 3.542 3.960 0.003 0.000 0.318 107 G C 0.857 175.783 174.900 0.044 0.000 1.295 107 G CA 1.034 46.189 45.100 0.092 0.000 0.999 107 G HN 0.555 nan 8.290 nan 0.000 0.548 108 E N 0.137 120.293 120.200 -0.074 0.000 2.136 108 E HA -0.099 4.253 4.350 0.003 0.000 0.202 108 E C 2.895 179.439 176.600 -0.095 0.000 1.019 108 E CA 1.923 58.186 56.400 -0.227 0.000 0.819 108 E CB -0.475 28.734 29.700 -0.818 0.000 0.739 108 E HN 0.379 nan 8.360 nan 0.000 0.458 109 S N 0.255 115.961 115.700 0.010 0.000 2.507 109 S HA -0.081 4.391 4.470 0.003 0.000 0.235 109 S C 0.473 175.102 174.600 0.047 0.000 0.988 109 S CA 0.791 59.028 58.200 0.061 0.000 0.944 109 S CB 0.044 63.319 63.200 0.125 0.000 0.762 109 S HN 0.222 nan 8.310 nan 0.000 0.526 110 D N -0.046 120.388 120.400 0.057 0.000 2.623 110 D HA 0.290 4.932 4.640 0.003 0.000 0.252 110 D C 1.076 177.414 176.300 0.063 0.000 1.294 110 D CA 0.137 54.174 54.000 0.060 0.000 0.824 110 D CB 0.525 41.375 40.800 0.083 0.000 1.070 110 D HN 0.358 nan 8.370 nan 0.000 0.487 111 G N 1.270 110.110 108.800 0.068 0.000 2.168 111 G HA2 -0.289 3.672 3.960 0.003 0.000 0.257 111 G HA3 -0.289 3.672 3.960 0.003 0.000 0.257 111 G C 0.410 175.436 174.900 0.210 0.000 0.997 111 G CA 0.042 45.210 45.100 0.113 0.000 0.708 111 G HN 0.418 nan 8.290 nan 0.000 0.520 112 L N 0.383 121.735 121.223 0.215 0.000 2.556 112 L HA 0.287 4.629 4.340 0.003 0.000 0.243 112 L C -2.358 174.663 176.870 0.251 0.000 1.331 112 L CA -2.020 53.063 54.840 0.404 0.000 0.927 112 L CB 1.650 43.950 42.059 0.401 0.000 1.219 112 L HN -0.151 nan 8.230 nan 0.000 0.490 113 P HA 0.008 nan 4.420 nan 0.000 0.261 113 P C 1.057 178.330 177.300 -0.045 0.000 1.173 113 P CA 1.063 64.118 63.100 -0.076 0.000 0.760 113 P CB 0.772 32.342 31.700 -0.217 0.000 0.783 114 G N 2.585 111.404 108.800 0.033 0.000 2.179 114 G HA2 -0.253 3.709 3.960 0.003 0.000 0.260 114 G HA3 -0.253 3.709 3.960 0.003 0.000 0.260 114 G C 0.082 175.049 174.900 0.111 0.000 0.977 114 G CA -0.269 44.863 45.100 0.054 0.000 0.641 114 G HN 0.501 nan 8.290 nan 0.000 0.533 115 I N 1.341 122.004 120.570 0.156 0.000 2.378 115 I HA 0.571 4.742 4.170 0.003 0.000 0.291 115 I C 0.185 176.378 176.117 0.127 0.000 0.992 115 I CA -0.443 60.958 61.300 0.167 0.000 1.154 115 I CB 2.182 40.336 38.000 0.257 0.000 1.315 115 I HN 0.124 nan 8.210 nan 0.000 0.448 116 T N 7.161 121.772 114.554 0.095 0.000 2.861 116 T HA 0.735 5.086 4.350 0.003 0.000 0.287 116 T C -0.945 173.788 174.700 0.056 0.000 1.003 116 T CA -0.415 61.729 62.100 0.073 0.000 0.977 116 T CB 0.923 69.831 68.868 0.066 0.000 0.996 116 T HN 0.402 nan 8.240 nan 0.000 0.448 117 I N 3.900 124.490 120.570 0.033 0.000 2.512 117 I HA 0.399 4.571 4.170 0.003 0.000 0.287 117 I C -1.071 175.012 176.117 -0.056 0.000 1.069 117 I CA -0.919 60.383 61.300 0.004 0.000 1.056 117 I CB 2.168 40.169 38.000 0.002 0.000 1.229 117 I HN 0.557 nan 8.210 nan 0.000 0.429 118 D N 5.259 125.605 120.400 -0.090 0.000 2.248 118 D HA 0.393 5.035 4.640 0.003 0.000 0.246 118 D C -0.487 175.543 176.300 -0.449 0.000 1.027 118 D CA -0.487 53.340 54.000 -0.289 0.000 0.853 118 D CB 2.415 43.048 40.800 -0.277 0.000 1.243 118 D HN 0.359 nan 8.370 nan 0.000 0.462 119 R N 1.948 122.022 120.500 -0.709 0.000 2.295 119 R HA 0.420 4.761 4.340 0.003 0.000 0.324 119 R C -1.270 174.517 176.300 -0.856 0.000 0.968 119 R CA -0.499 55.189 56.100 -0.686 0.000 0.837 119 R CB 0.339 30.149 30.300 -0.816 0.000 1.133 119 R HN 0.193 nan 8.270 nan 0.000 0.450 120 F N 4.739 124.600 119.950 -0.148 0.000 2.434 120 F HA 0.379 4.908 4.527 0.003 0.000 0.367 120 F C 1.104 176.899 175.800 -0.007 0.000 1.093 120 F CA 0.182 58.123 58.000 -0.099 0.000 1.085 120 F CB 1.693 40.650 39.000 -0.073 0.000 1.322 120 F HN 0.932 nan 8.300 nan 0.000 0.452 121 G N 3.287 112.117 108.800 0.051 0.000 2.596 121 G HA2 -0.417 3.545 3.960 0.003 0.000 0.304 121 G HA3 -0.417 3.545 3.960 0.003 0.000 0.304 121 G C 0.712 175.623 174.900 0.019 0.000 1.189 121 G CA 0.601 45.736 45.100 0.058 0.000 0.986 121 G HN 0.530 nan 8.290 nan 0.000 0.548 122 N N 0.832 119.550 118.700 0.029 0.000 2.279 122 N HA 0.459 5.201 4.740 0.003 0.000 0.226 122 N C -0.640 174.676 175.510 -0.324 0.000 1.126 122 N CA 0.109 53.066 53.050 -0.155 0.000 0.846 122 N CB -0.004 38.348 38.487 -0.225 0.000 1.050 122 N HN 0.284 nan 8.380 nan 0.000 0.502 123 F N 0.167 120.105 119.950 -0.019 0.000 2.495 123 F HA 0.481 5.010 4.527 0.003 0.000 0.327 123 F C -0.035 175.752 175.800 -0.022 0.000 1.103 123 F CA -0.849 57.158 58.000 0.012 0.000 0.949 123 F CB 1.418 40.451 39.000 0.054 0.000 1.142 123 F HN -0.269 nan 8.300 nan 0.000 0.457 124 L N 4.134 125.438 121.223 0.135 0.000 2.305 124 L HA 0.631 4.973 4.340 0.003 0.000 0.284 124 L C -0.984 175.973 176.870 0.144 0.000 1.013 124 L CA -0.889 53.967 54.840 0.026 0.000 0.819 124 L CB 1.664 43.680 42.059 -0.073 0.000 1.227 124 L HN 0.289 nan 8.230 nan 0.000 0.417 125 V N 4.695 124.695 119.914 0.143 0.000 2.384 125 V HA 0.381 4.503 4.120 0.003 0.000 0.287 125 V C 0.001 176.170 176.094 0.125 0.000 1.020 125 V CA -0.593 61.831 62.300 0.206 0.000 0.850 125 V CB 1.669 33.675 31.823 0.305 0.000 0.987 125 V HN 0.400 nan 8.190 nan 0.000 0.436 126 L N 4.408 125.697 121.223 0.110 0.000 2.399 126 L HA 0.592 4.933 4.340 0.003 0.000 0.265 126 L C 0.200 177.113 176.870 0.071 0.000 1.089 126 L CA 0.118 54.999 54.840 0.068 0.000 0.802 126 L CB 1.040 43.122 42.059 0.037 0.000 1.180 126 L HN 0.642 nan 8.230 nan 0.000 0.454 127 Q N 2.965 122.802 119.800 0.061 0.000 2.526 127 Q HA 0.404 4.746 4.340 0.003 0.000 0.238 127 Q C -1.575 174.459 176.000 0.058 0.000 0.866 127 Q CA -0.224 55.613 55.803 0.057 0.000 0.801 127 Q CB 1.736 30.509 28.738 0.058 0.000 1.380 127 Q HN 0.458 nan 8.270 nan 0.000 0.446 128 L N 4.324 125.577 121.223 0.051 0.000 2.288 128 L HA 0.314 4.655 4.340 0.003 0.000 0.283 128 L C 0.932 177.834 176.870 0.052 0.000 1.072 128 L CA -0.090 54.788 54.840 0.063 0.000 0.862 128 L CB 0.333 42.426 42.059 0.057 0.000 1.245 128 L HN 0.574 nan 8.230 nan 0.000 0.432 129 L N 0.818 122.072 121.223 0.052 0.000 2.354 129 L HA 0.092 4.434 4.340 0.003 0.000 0.212 129 L C 1.313 178.187 176.870 0.008 0.000 1.091 129 L CA 0.228 55.086 54.840 0.030 0.000 0.828 129 L CB -0.169 41.910 42.059 0.035 0.000 0.973 129 L HN 0.655 nan 8.230 nan 0.000 0.461 130 S N -0.748 114.958 115.700 0.010 0.000 2.718 130 S HA 0.638 5.110 4.470 0.003 0.000 0.300 130 S C 1.081 175.679 174.600 -0.004 0.000 1.117 130 S CA -0.212 57.966 58.200 -0.037 0.000 1.002 130 S CB 2.114 65.258 63.200 -0.094 0.000 1.092 130 S HN 0.043 nan 8.310 nan 0.000 0.542 131 A N 1.336 124.129 122.820 -0.045 0.000 1.892 131 A HA 0.070 4.392 4.320 0.003 0.000 0.218 131 A C 2.155 179.798 177.584 0.099 0.000 1.188 131 A CA 2.122 54.158 52.037 -0.001 0.000 0.631 131 A CB -1.916 17.037 19.000 -0.078 0.000 0.822 131 A HN 1.244 nan 8.150 nan 0.000 0.447 132 G N -0.834 108.011 108.800 0.075 0.000 2.422 132 G HA2 0.025 3.986 3.960 0.003 0.000 0.218 132 G HA3 0.025 3.986 3.960 0.003 0.000 0.218 132 G C 1.747 176.958 174.900 0.518 0.000 1.146 132 G CA 1.490 46.769 45.100 0.299 0.000 0.769 132 G HN 0.843 nan 8.290 nan 0.000 0.547 133 A N 0.927 123.951 122.820 0.340 0.000 1.883 133 A HA -0.095 4.227 4.320 0.003 0.000 0.217 133 A C 2.196 179.919 177.584 0.231 0.000 1.186 133 A CA 2.340 54.580 52.037 0.339 0.000 0.624 133 A CB -0.485 18.635 19.000 0.200 0.000 0.822 133 A HN 0.401 nan 8.150 nan 0.000 0.444 134 E N -1.174 119.133 120.200 0.179 0.000 2.047 134 E HA -0.209 4.142 4.350 0.003 0.000 0.191 134 E C 1.814 178.506 176.600 0.154 0.000 0.987 134 E CA 1.643 58.118 56.400 0.124 0.000 0.799 134 E CB -0.602 29.156 29.700 0.096 0.000 0.752 134 E HN 0.645 nan 8.360 nan 0.000 0.449 135 Y N 0.746 121.108 120.300 0.103 0.000 2.256 135 Y HA -0.163 4.389 4.550 0.003 0.000 0.288 135 Y C 1.549 177.502 175.900 0.088 0.000 1.155 135 Y CA 1.793 59.955 58.100 0.104 0.000 1.203 135 Y CB 0.192 38.741 38.460 0.149 0.000 0.980 135 Y HN 0.099 nan 8.280 nan 0.000 0.530 136 Q N 0.272 120.257 119.800 0.310 0.000 2.280 136 Q HA 0.024 4.366 4.340 0.003 0.000 0.202 136 Q C 1.948 177.870 176.000 -0.131 0.000 0.903 136 Q CA 0.153 56.025 55.803 0.114 0.000 0.948 136 Q CB -0.071 28.779 28.738 0.186 0.000 1.058 136 Q HN 0.574 nan 8.270 nan 0.000 0.493 137 R N 0.974 121.429 120.500 -0.075 0.000 2.113 137 R HA -0.216 4.126 4.340 0.003 0.000 0.244 137 R C 1.870 178.085 176.300 -0.142 0.000 1.142 137 R CA 1.756 57.790 56.100 -0.110 0.000 0.953 137 R CB -0.050 30.214 30.300 -0.060 0.000 0.860 137 R HN 0.213 nan 8.270 nan 0.000 0.438 138 A N 0.550 123.296 122.820 -0.123 0.000 1.877 138 A HA -0.091 4.231 4.320 0.003 0.000 0.216 138 A C 2.395 179.915 177.584 -0.107 0.000 1.186 138 A CA 1.748 53.724 52.037 -0.102 0.000 0.620 138 A CB -0.832 18.114 19.000 -0.091 0.000 0.822 138 A HN 0.584 nan 8.150 nan 0.000 0.443 139 A N -0.507 122.238 122.820 -0.124 0.000 1.902 139 A HA -0.027 4.295 4.320 0.003 0.000 0.217 139 A C 2.150 179.603 177.584 -0.218 0.000 1.181 139 A CA 1.756 53.743 52.037 -0.083 0.000 0.623 139 A CB -0.656 18.378 19.000 0.056 0.000 0.818 139 A HN 0.766 nan 8.150 nan 0.000 0.443 140 L N -0.148 120.748 121.223 -0.545 0.000 2.046 140 L HA -0.123 4.218 4.340 0.003 0.000 0.208 140 L C 2.073 178.825 176.870 -0.198 0.000 1.077 140 L CA 1.674 56.167 54.840 -0.577 0.000 0.747 140 L CB -0.401 41.269 42.059 -0.648 0.000 0.896 140 L HN 0.331 nan 8.230 nan 0.000 0.432 141 I N -0.619 119.865 120.570 -0.144 0.000 2.226 141 I HA -0.240 3.932 4.170 0.003 0.000 0.245 141 I C 2.475 178.576 176.117 -0.025 0.000 1.100 141 I CA 1.398 62.661 61.300 -0.062 0.000 1.374 141 I CB -1.439 36.526 38.000 -0.058 0.000 1.057 141 I HN 0.293 nan 8.210 nan 0.000 0.413 142 S N 1.278 116.959 115.700 -0.031 0.000 2.356 142 S HA -0.145 4.327 4.470 0.003 0.000 0.223 142 S C 2.285 176.896 174.600 0.018 0.000 1.032 142 S CA 1.370 59.568 58.200 -0.004 0.000 1.005 142 S CB -0.425 62.776 63.200 0.001 0.000 0.867 142 S HN 0.548 nan 8.310 nan 0.000 0.449 143 A N 1.658 124.498 122.820 0.033 0.000 1.883 143 A HA -0.055 4.266 4.320 0.003 0.000 0.217 143 A C 2.171 179.796 177.584 0.068 0.000 1.186 143 A CA 1.308 53.382 52.037 0.062 0.000 0.624 143 A CB -0.859 18.214 19.000 0.121 0.000 0.822 143 A HN 0.439 nan 8.150 nan 0.000 0.444 144 L N -0.948 120.333 121.223 0.097 0.000 1.989 144 L HA -0.277 4.064 4.340 0.003 0.000 0.211 144 L C 2.916 179.886 176.870 0.165 0.000 1.071 144 L CA 1.825 56.783 54.840 0.197 0.000 0.749 144 L CB -0.689 41.453 42.059 0.140 0.000 0.890 144 L HN 0.487 nan 8.230 nan 0.000 0.431 145 Q N -0.927 118.920 119.800 0.078 0.000 2.226 145 Q HA -0.166 4.176 4.340 0.003 0.000 0.204 145 Q C 2.118 178.129 176.000 0.019 0.000 0.975 145 Q CA 1.820 57.653 55.803 0.050 0.000 0.866 145 Q CB -0.153 28.598 28.738 0.021 0.000 0.915 145 Q HN 0.519 nan 8.270 nan 0.000 0.440 146 T N 0.890 115.445 114.554 0.001 0.000 2.809 146 T HA -0.014 4.338 4.350 0.003 0.000 0.260 146 T C 1.797 176.437 174.700 -0.100 0.000 1.039 146 T CA 0.696 62.775 62.100 -0.035 0.000 1.141 146 T CB -0.027 68.826 68.868 -0.025 0.000 0.869 146 T HN 0.166 nan 8.240 nan 0.000 0.437 147 L N -0.707 120.410 121.223 -0.176 0.000 2.240 147 L HA 0.076 4.418 4.340 0.003 0.000 0.211 147 L C 0.241 176.678 176.870 -0.721 0.000 1.106 147 L CA 0.971 55.527 54.840 -0.474 0.000 0.793 147 L CB -0.027 41.646 42.059 -0.644 0.000 0.927 147 L HN 0.317 nan 8.230 nan 0.000 0.446 148 Y N -1.107 119.194 120.300 0.000 0.000 2.470 148 Y HA 0.254 4.806 4.550 0.003 0.000 0.352 148 Y C -1.555 174.332 175.900 -0.022 0.000 0.967 148 Y CA -2.267 55.828 58.100 -0.009 0.000 1.121 148 Y CB -0.194 38.262 38.460 -0.007 0.000 1.149 148 Y HN -0.061 nan 8.280 nan 0.000 0.641 149 P HA -0.195 nan 4.420 nan 0.000 0.219 149 P C 0.367 177.674 177.300 0.012 0.000 1.146 149 P CA 1.608 64.719 63.100 0.018 0.000 0.808 149 P CB 0.542 32.237 31.700 -0.009 0.000 0.779 150 E N -1.603 118.606 120.200 0.016 0.000 2.474 150 E HA 0.087 4.439 4.350 0.003 0.000 0.195 150 E C 0.277 176.845 176.600 -0.053 0.000 1.039 150 E CA -0.304 56.086 56.400 -0.017 0.000 0.881 150 E CB 0.070 29.761 29.700 -0.015 0.000 0.970 150 E HN 0.221 nan 8.360 nan 0.000 0.486 151 C N 1.079 120.362 119.300 -0.028 0.000 2.405 151 C HA 0.398 4.860 4.460 0.003 0.000 0.365 151 C C 0.757 175.668 174.990 -0.133 0.000 1.233 151 C CA -0.702 58.251 59.018 -0.107 0.000 2.230 151 C CB 0.975 28.684 27.740 -0.052 0.000 2.443 151 C HN 0.176 nan 8.230 nan 0.000 0.556 152 S N 1.593 117.128 115.700 -0.274 0.000 2.616 152 S HA 0.630 5.101 4.470 0.003 0.000 0.277 152 S C -0.459 174.143 174.600 0.003 0.000 1.234 152 S CA -0.331 57.772 58.200 -0.162 0.000 1.028 152 S CB 0.552 63.580 63.200 -0.287 0.000 0.988 152 S HN 0.514 nan 8.310 nan 0.000 0.522 153 I N 2.220 122.842 120.570 0.087 0.000 2.433 153 I HA 0.428 4.600 4.170 0.003 0.000 0.292 153 I C -1.192 175.046 176.117 0.201 0.000 1.001 153 I CA -0.660 60.715 61.300 0.126 0.000 1.119 153 I CB 1.393 39.425 38.000 0.054 0.000 1.289 153 I HN 0.590 nan 8.210 nan 0.000 0.438 154 Y N 4.125 124.488 120.300 0.105 0.000 2.499 154 Y HA 0.402 4.954 4.550 0.003 0.000 0.347 154 Y C -0.951 174.977 175.900 0.046 0.000 0.987 154 Y CA -0.729 57.417 58.100 0.077 0.000 1.044 154 Y CB 1.908 40.419 38.460 0.084 0.000 1.245 154 Y HN 0.544 nan 8.280 nan 0.000 0.461 155 D N 3.211 123.444 120.400 -0.278 0.000 2.256 155 D HA 0.382 5.023 4.640 0.003 0.000 0.240 155 D C -0.841 175.462 176.300 0.005 0.000 1.062 155 D CA -0.486 53.457 54.000 -0.096 0.000 0.832 155 D CB 0.869 41.580 40.800 -0.148 0.000 1.135 155 D HN 0.350 nan 8.370 nan 0.000 0.484 156 R N 2.951 123.514 120.500 0.105 0.000 2.886 156 R HA 0.240 4.581 4.340 0.003 0.000 0.306 156 R C -0.304 176.036 176.300 0.067 0.000 1.300 156 R CA -0.295 55.876 56.100 0.119 0.000 1.441 156 R CB 0.334 30.722 30.300 0.146 0.000 1.328 156 R HN 0.285 nan 8.270 nan 0.000 0.629 157 S N 1.196 116.920 115.700 0.039 0.000 2.677 157 S HA -0.018 4.453 4.470 0.003 0.000 0.246 157 S C 0.436 175.053 174.600 0.028 0.000 1.005 157 S CA -0.290 57.928 58.200 0.031 0.000 1.062 157 S CB -0.051 63.160 63.200 0.019 0.000 0.778 157 S HN 0.353 nan 8.310 nan 0.000 0.461 158 D N 1.479 121.902 120.400 0.038 0.000 2.896 158 D HA 0.114 4.756 4.640 0.003 0.000 0.240 158 D C -0.315 176.005 176.300 0.034 0.000 1.193 158 D CA -0.164 53.858 54.000 0.037 0.000 0.983 158 D CB 0.128 40.959 40.800 0.051 0.000 1.074 158 D HN 0.044 nan 8.370 nan 0.000 0.496 159 V N 0.844 120.773 119.914 0.025 0.000 2.495 159 V HA 0.397 4.519 4.120 0.003 0.000 0.298 159 V C 1.497 177.599 176.094 0.014 0.000 1.031 159 V CA -0.736 61.575 62.300 0.019 0.000 0.871 159 V CB 1.503 33.336 31.823 0.016 0.000 0.988 159 V HN 0.360 nan 8.190 nan 0.000 0.432 160 A N 3.884 126.712 122.820 0.012 0.000 2.032 160 A HA -0.116 4.205 4.320 0.003 0.000 0.221 160 A C 2.015 179.600 177.584 0.002 0.000 1.165 160 A CA 2.125 54.167 52.037 0.008 0.000 0.645 160 A CB -0.428 18.578 19.000 0.009 0.000 0.807 160 A HN 0.749 nan 8.150 nan 0.000 0.453 161 V N -0.211 119.704 119.914 0.002 0.000 2.380 161 V HA -0.335 3.786 4.120 0.003 0.000 0.251 161 V C 2.566 178.651 176.094 -0.014 0.000 1.063 161 V CA 2.369 64.666 62.300 -0.004 0.000 1.055 161 V CB -0.858 30.966 31.823 0.003 0.000 0.657 161 V HN 0.579 nan 8.190 nan 0.000 0.455 162 R N -0.184 120.312 120.500 -0.006 0.000 2.105 162 R HA -0.201 4.141 4.340 0.003 0.000 0.239 162 R C 2.425 178.715 176.300 -0.016 0.000 1.135 162 R CA 1.453 57.548 56.100 -0.009 0.000 0.967 162 R CB -0.310 29.991 30.300 0.002 0.000 0.861 162 R HN 0.304 nan 8.270 nan 0.000 0.442 163 K N 1.117 121.510 120.400 -0.012 0.000 2.057 163 K HA -0.113 4.209 4.320 0.003 0.000 0.207 163 K C 1.581 178.166 176.600 -0.026 0.000 1.049 163 K CA 1.542 57.821 56.287 -0.014 0.000 0.931 163 K CB 0.058 32.554 32.500 -0.007 0.000 0.714 163 K HN 0.053 nan 8.250 nan 0.000 0.440 164 K N 0.316 120.698 120.400 -0.030 0.000 2.442 164 K HA -0.059 4.262 4.320 0.003 0.000 0.198 164 K C 0.830 177.389 176.600 -0.068 0.000 1.042 164 K CA 0.767 57.028 56.287 -0.045 0.000 0.958 164 K CB 0.184 32.658 32.500 -0.043 0.000 0.766 164 K HN 0.115 nan 8.250 nan 0.000 0.474 165 E N 0.402 120.562 120.200 -0.067 0.000 2.476 165 E HA 0.098 4.449 4.350 0.003 0.000 0.196 165 E C 0.605 177.161 176.600 -0.073 0.000 1.029 165 E CA 0.121 56.468 56.400 -0.089 0.000 0.896 165 E CB 0.755 30.404 29.700 -0.084 0.000 1.012 165 E HN 0.369 nan 8.360 nan 0.000 0.475 169 L N 1.057 122.285 121.223 0.009 0.000 2.439 169 L HA 0.490 4.832 4.340 0.003 0.000 0.269 169 L C 0.439 177.314 176.870 0.009 0.000 1.179 169 L CA 0.805 55.652 54.840 0.012 0.000 0.828 169 L CB 0.952 43.021 42.059 0.018 0.000 1.106 169 L HN 0.532 nan 8.230 nan 0.000 0.467 170 T N 2.623 117.181 114.554 0.007 0.000 2.956 170 T HA 0.670 5.022 4.350 0.003 0.000 0.312 170 T C -1.578 173.116 174.700 -0.010 0.000 1.151 170 T CA -0.593 61.505 62.100 -0.004 0.000 1.024 170 T CB 1.101 69.960 68.868 -0.014 0.000 1.140 170 T HN 0.722 nan 8.240 nan 0.000 0.473 171 Q N 2.275 122.060 119.800 -0.026 0.000 2.472 171 Q HA 0.723 5.064 4.340 0.003 0.000 0.281 171 Q C -0.576 175.343 176.000 -0.135 0.000 0.997 171 Q CA -1.082 54.692 55.803 -0.049 0.000 0.828 171 Q CB 1.714 30.478 28.738 0.043 0.000 1.443 171 Q HN 1.250 nan 8.270 nan 0.000 0.390 172 G N 0.796 109.358 108.800 -0.397 0.000 2.368 172 G HA2 0.228 4.189 3.960 0.003 0.000 0.302 172 G HA3 0.228 4.189 3.960 0.003 0.000 0.302 172 G C -3.256 170.999 174.900 -1.074 0.000 1.329 172 G CA -0.508 44.251 45.100 -0.569 0.000 0.935 172 G HN 0.558 nan 8.290 nan 0.000 0.590 173 P HA 0.385 nan 4.420 nan 0.000 0.270 173 P C 0.291 177.450 177.300 -0.235 0.000 1.223 173 P CA 0.019 62.887 63.100 -0.387 0.000 0.785 173 P CB 1.747 33.438 31.700 -0.016 0.000 0.923 174 V N -0.489 119.360 119.914 -0.109 0.000 3.161 174 V HA 0.216 4.338 4.120 0.003 0.000 0.221 174 V C 1.045 177.128 176.094 -0.018 0.000 1.296 174 V CA 1.133 63.393 62.300 -0.066 0.000 1.306 174 V CB 0.392 32.184 31.823 -0.051 0.000 1.171 174 V HN 0.737 nan 8.190 nan 0.000 0.513 175 T N -1.703 112.861 114.554 0.016 0.000 2.802 175 T HA 0.577 4.928 4.350 0.003 0.000 0.311 175 T C -0.229 174.492 174.700 0.036 0.000 1.405 175 T CA 0.747 62.858 62.100 0.019 0.000 1.016 175 T CB 1.262 70.134 68.868 0.007 0.000 1.352 175 T HN 1.508 nan 8.240 nan 0.000 0.498 176 G N 1.963 110.773 108.800 0.017 0.000 2.642 176 G HA2 -0.073 3.889 3.960 0.003 0.000 0.231 176 G HA3 -0.073 3.889 3.960 0.003 0.000 0.231 176 G C -0.334 174.591 174.900 0.042 0.000 1.338 176 G CA 0.310 45.409 45.100 -0.000 0.000 0.883 176 G HN 1.179 nan 8.290 nan 0.000 0.570 177 E N -0.785 119.437 120.200 0.037 0.000 2.345 177 E HA 0.622 4.974 4.350 0.003 0.000 0.259 177 E C -0.216 176.541 176.600 0.260 0.000 1.117 177 E CA -1.007 55.460 56.400 0.112 0.000 0.913 177 E CB 1.279 31.033 29.700 0.089 0.000 1.057 177 E HN 0.534 nan 8.360 nan 0.000 0.432 178 L N 2.592 123.948 121.223 0.221 0.000 2.380 178 L HA 0.254 4.595 4.340 0.003 0.000 0.273 178 L C -2.069 174.897 176.870 0.159 0.000 1.138 178 L CA -1.847 53.121 54.840 0.214 0.000 0.832 178 L CB 0.603 42.736 42.059 0.123 0.000 1.124 178 L HN 0.567 nan 8.230 nan 0.000 0.454 179 P HA 0.176 nan 4.420 nan 0.000 0.271 179 P C -2.739 174.346 177.300 -0.359 0.000 1.218 179 P CA -1.133 61.591 63.100 -0.626 0.000 0.780 179 P CB 0.017 31.049 31.700 -1.113 0.000 0.901 180 P HA 0.053 nan 4.420 nan 0.000 0.274 180 P C 0.762 177.931 177.300 -0.219 0.000 1.246 180 P CA -0.197 62.796 63.100 -0.178 0.000 0.795 180 P CB 0.562 32.193 31.700 -0.115 0.000 1.006 181 A N 2.090 124.825 122.820 -0.142 0.000 1.903 181 A HA -0.114 4.207 4.320 0.003 0.000 0.219 181 A C 1.171 178.656 177.584 -0.165 0.000 1.191 181 A CA 1.545 53.507 52.037 -0.126 0.000 0.638 181 A CB -0.972 17.983 19.000 -0.076 0.000 0.823 181 A HN 0.554 nan 8.150 nan 0.000 0.451 182 L N -1.258 119.868 121.223 -0.162 0.000 2.436 182 L HA 0.566 4.908 4.340 0.003 0.000 0.268 182 L C -1.199 175.561 176.870 -0.182 0.000 0.974 182 L CA -0.703 54.030 54.840 -0.178 0.000 0.826 182 L CB 2.118 44.094 42.059 -0.140 0.000 1.291 182 L HN 0.277 nan 8.230 nan 0.000 0.406 183 L N 6.188 127.276 121.223 -0.224 0.000 2.325 183 L HA 0.683 5.025 4.340 0.003 0.000 0.281 183 L C -2.477 174.297 176.870 -0.159 0.000 1.004 183 L CA -1.577 53.151 54.840 -0.187 0.000 0.823 183 L CB 1.736 43.642 42.059 -0.254 0.000 1.236 183 L HN 0.232 nan 8.230 nan 0.000 0.415 184 P HA 0.276 nan 4.420 nan 0.000 0.281 184 P C -0.909 176.344 177.300 -0.079 0.000 1.252 184 P CA -0.103 62.937 63.100 -0.100 0.000 0.778 184 P CB 0.982 32.641 31.700 -0.070 0.000 0.895 185 I N -0.739 119.768 120.570 -0.105 0.000 2.957 185 I HA 0.620 4.792 4.170 0.003 0.000 0.310 185 I C -0.535 175.539 176.117 -0.072 0.000 1.063 185 I CA -1.303 59.957 61.300 -0.066 0.000 1.033 185 I CB 2.794 40.770 38.000 -0.039 0.000 1.230 185 I HN 0.135 nan 8.210 nan 0.000 0.447 186 E N 2.217 122.390 120.200 -0.046 0.000 2.212 186 E HA 0.450 4.802 4.350 0.003 0.000 0.268 186 E C -1.492 175.084 176.600 -0.039 0.000 0.902 186 E CA -0.616 55.760 56.400 -0.041 0.000 0.779 186 E CB 2.460 32.139 29.700 -0.036 0.000 1.172 186 E HN 0.743 nan 8.360 nan 0.000 0.409 187 E N 2.557 122.739 120.200 -0.030 0.000 2.343 187 E HA 0.204 4.555 4.350 0.003 0.000 0.286 187 E C -0.749 175.863 176.600 0.020 0.000 0.915 187 E CA -0.739 55.636 56.400 -0.042 0.000 0.784 187 E CB 0.786 30.508 29.700 0.037 0.000 1.251 187 E HN 0.532 nan 8.360 nan 0.000 0.407 188 H N 1.739 120.803 119.070 -0.011 0.000 2.626 188 H HA -0.206 4.351 4.556 0.002 0.000 0.317 188 H C 0.709 176.029 175.328 -0.013 0.000 1.140 188 H CA 1.700 57.740 56.048 -0.014 0.000 1.134 188 H CB -1.456 28.303 29.762 -0.005 0.000 1.486 188 H HN 1.380 nan 8.280 nan 0.000 0.417 192 L N 3.064 124.213 121.223 -0.124 0.000 2.409 192 L HA 0.570 4.911 4.340 0.003 0.000 0.262 192 L C -0.951 175.780 176.870 -0.232 0.000 0.992 192 L CA -1.054 53.676 54.840 -0.183 0.000 0.817 192 L CB 1.871 43.752 42.059 -0.297 0.000 1.350 192 L HN 0.377 nan 8.230 nan 0.000 0.411 193 L N 3.368 124.471 121.223 -0.200 0.000 2.289 193 L HA 0.630 4.972 4.340 0.003 0.000 0.285 193 L C -0.252 176.475 176.870 -0.238 0.000 1.049 193 L CA -0.858 53.863 54.840 -0.198 0.000 0.804 193 L CB 1.607 43.577 42.059 -0.148 0.000 1.195 193 L HN 0.388 nan 8.230 nan 0.000 0.428 194 V N -0.921 118.825 119.914 -0.281 0.000 2.680 194 V HA 0.546 4.668 4.120 0.003 0.000 0.309 194 V C -0.941 174.958 176.094 -0.326 0.000 1.052 194 V CA -0.659 61.453 62.300 -0.312 0.000 0.908 194 V CB 2.074 33.584 31.823 -0.522 0.000 1.001 194 V HN 0.704 nan 8.190 nan 0.000 0.431 195 D N 3.317 123.556 120.400 -0.268 0.000 2.485 195 D HA 0.431 5.072 4.640 0.003 0.000 0.229 195 D C 0.900 176.983 176.300 -0.361 0.000 1.101 195 D CA -0.379 53.454 54.000 -0.277 0.000 0.906 195 D CB 0.883 41.592 40.800 -0.152 0.000 1.019 195 D HN 0.569 nan 8.370 nan 0.000 0.516 196 I N 1.936 122.194 120.570 -0.521 0.000 2.226 196 I HA -0.302 3.870 4.170 0.003 0.000 0.245 196 I C 2.176 177.948 176.117 -0.575 0.000 1.100 196 I CA 1.046 62.001 61.300 -0.576 0.000 1.374 196 I CB 0.006 37.576 38.000 -0.716 0.000 1.057 196 I HN 0.450 nan 8.210 nan 0.000 0.413 197 Q N -0.218 119.143 119.800 -0.731 0.000 2.079 197 Q HA -0.149 4.192 4.340 0.003 0.000 0.200 197 Q C 1.191 176.764 176.000 -0.713 0.000 0.974 197 Q CA 1.140 56.443 55.803 -0.833 0.000 0.840 197 Q CB 0.071 28.184 28.738 -1.042 0.000 0.898 197 Q HN 0.640 nan 8.270 nan 0.000 0.430 198 H N -1.744 117.249 119.070 -0.128 0.000 2.916 198 H HA 0.308 4.865 4.556 0.003 0.000 0.262 198 H C 0.451 175.726 175.328 -0.088 0.000 1.178 198 H CA 0.250 56.252 56.048 -0.076 0.000 1.090 198 H CB 0.399 30.122 29.762 -0.066 0.000 1.657 198 H HN 0.110 nan 8.280 nan 0.000 0.601 199 G N 0.244 109.016 108.800 -0.047 0.000 2.562 199 G HA2 0.127 4.088 3.960 0.003 0.000 0.275 199 G HA3 0.127 4.088 3.960 0.003 0.000 0.275 199 G C -0.179 174.703 174.900 -0.030 0.000 1.196 199 G CA -0.396 44.690 45.100 -0.025 0.000 0.908 199 G HN 0.237 nan 8.290 nan 0.000 0.524 200 H N 0.496 119.604 119.070 0.062 0.000 2.871 200 H HA 0.092 4.650 4.556 0.003 0.000 0.355 200 H C 1.097 176.306 175.328 -0.198 0.000 1.092 200 H CA 0.791 56.781 56.048 -0.098 0.000 1.420 200 H CB 0.737 30.379 29.762 -0.200 0.000 1.400 200 H HN 0.736 nan 8.280 nan 0.000 0.604 201 K N -0.505 119.863 120.400 -0.053 0.000 1.795 201 K HA -0.288 4.034 4.320 0.003 0.000 0.138 201 K C 1.341 177.935 176.600 -0.009 0.000 1.027 201 K CA 2.310 58.539 56.287 -0.096 0.000 0.303 201 K CB -1.386 30.961 32.500 -0.256 0.000 0.699 201 K HN 0.779 nan 8.250 nan 0.000 0.789 202 T N -1.637 112.937 114.554 0.034 0.000 3.086 202 T HA 0.378 4.730 4.350 0.003 0.000 0.250 202 T C 1.095 175.786 174.700 -0.014 0.000 1.074 202 T CA 1.079 63.250 62.100 0.118 0.000 0.988 202 T CB 0.982 70.035 68.868 0.309 0.000 0.988 202 T HN 0.964 nan 8.240 nan 0.000 0.530 203 G N -0.421 108.329 108.800 -0.084 0.000 2.738 203 G HA2 0.016 3.978 3.960 0.003 0.000 0.195 203 G HA3 0.016 3.978 3.960 0.003 0.000 0.195 203 G C -0.409 174.466 174.900 -0.043 0.000 1.001 203 G CA -0.181 44.785 45.100 -0.223 0.000 0.759 203 G HN 0.589 nan 8.290 nan 0.000 0.494 204 Y N -0.758 119.485 120.300 -0.095 0.000 2.713 204 Y HA 0.596 5.147 4.550 0.003 0.000 0.335 204 Y C -1.744 174.215 175.900 0.099 0.000 1.222 204 Y CA -1.899 56.261 58.100 0.100 0.000 1.061 204 Y CB 0.732 39.258 38.460 0.110 0.000 1.314 204 Y HN 0.058 nan 8.280 nan 0.000 0.453 205 Y N 4.574 124.523 120.300 -0.586 0.000 2.880 205 Y HA 0.326 4.878 4.550 0.003 0.000 0.329 205 Y C 0.887 176.661 175.900 -0.210 0.000 1.156 205 Y CA -0.220 57.691 58.100 -0.315 0.000 1.348 205 Y CB 0.324 38.568 38.460 -0.360 0.000 1.280 205 Y HN 0.552 nan 8.280 nan 0.000 0.516 206 L N 0.650 122.037 121.223 0.273 0.000 2.191 206 L HA -0.212 4.129 4.340 0.003 0.000 0.212 206 L C 1.868 178.854 176.870 0.194 0.000 1.103 206 L CA 1.219 56.284 54.840 0.375 0.000 0.769 206 L CB -0.163 42.157 42.059 0.435 0.000 0.908 206 L HN 0.559 nan 8.230 nan 0.000 0.438 207 D N -1.016 119.355 120.400 -0.047 0.000 2.263 207 D HA -0.232 4.410 4.640 0.003 0.000 0.208 207 D C 1.765 177.937 176.300 -0.214 0.000 0.971 207 D CA 0.965 54.669 54.000 -0.493 0.000 0.867 207 D CB -0.318 40.143 40.800 -0.566 0.000 0.929 207 D HN 0.270 nan 8.370 nan 0.000 0.492 208 Q N -0.128 119.594 119.800 -0.129 0.000 2.365 208 Q HA 0.098 4.439 4.340 0.003 0.000 0.203 208 Q C 1.782 177.687 176.000 -0.158 0.000 0.929 208 Q CA -0.158 55.526 55.803 -0.198 0.000 0.948 208 Q CB 0.163 28.723 28.738 -0.297 0.000 1.043 208 Q HN 0.461 nan 8.270 nan 0.000 0.505 209 R N 1.079 121.562 120.500 -0.029 0.000 2.133 209 R HA -0.193 4.149 4.340 0.003 0.000 0.245 209 R C 0.952 177.266 176.300 0.024 0.000 1.137 209 R CA 1.937 58.068 56.100 0.052 0.000 0.947 209 R CB 0.165 30.558 30.300 0.154 0.000 0.865 209 R HN 0.215 nan 8.270 nan 0.000 0.437 210 D N -0.594 119.825 120.400 0.031 0.000 2.269 210 D HA -0.051 4.591 4.640 0.003 0.000 0.208 210 D C 1.818 178.096 176.300 -0.037 0.000 0.963 210 D CA 0.908 54.930 54.000 0.037 0.000 0.864 210 D CB 0.073 40.941 40.800 0.113 0.000 0.936 210 D HN 0.216 nan 8.370 nan 0.000 0.505 211 S N 0.473 116.093 115.700 -0.133 0.000 2.371 211 S HA -0.050 4.421 4.470 0.003 0.000 0.224 211 S C 1.927 176.480 174.600 -0.079 0.000 1.029 211 S CA 0.535 58.582 58.200 -0.254 0.000 0.978 211 S CB 0.179 63.145 63.200 -0.390 0.000 0.833 211 S HN 0.247 nan 8.310 nan 0.000 0.466 212 R N 0.716 121.101 120.500 -0.191 0.000 2.075 212 R HA 0.058 4.400 4.340 0.003 0.000 0.232 212 R C 2.322 178.592 176.300 -0.050 0.000 1.126 212 R CA 0.869 56.839 56.100 -0.216 0.000 0.963 212 R CB -0.499 29.597 30.300 -0.340 0.000 0.858 212 R HN 0.330 nan 8.270 nan 0.000 0.435 213 L N 0.378 121.559 121.223 -0.071 0.000 2.017 213 L HA -0.181 4.160 4.340 0.003 0.000 0.208 213 L C 2.396 179.258 176.870 -0.012 0.000 1.073 213 L CA 1.592 56.373 54.840 -0.099 0.000 0.745 213 L CB -0.498 41.427 42.059 -0.223 0.000 0.894 213 L HN 0.244 nan 8.230 nan 0.000 0.432 214 A N -1.059 121.790 122.820 0.049 0.000 1.972 214 A HA -0.208 4.114 4.320 0.003 0.000 0.219 214 A C 2.151 179.893 177.584 0.262 0.000 1.169 214 A CA 2.155 54.299 52.037 0.178 0.000 0.635 214 A CB -0.848 18.346 19.000 0.323 0.000 0.810 214 A HN 0.484 nan 8.150 nan 0.000 0.446 215 T N -0.198 114.497 114.554 0.234 0.000 2.759 215 T HA -0.162 4.190 4.350 0.003 0.000 0.269 215 T C 1.980 176.814 174.700 0.224 0.000 1.042 215 T CA 1.547 63.827 62.100 0.299 0.000 1.140 215 T CB -0.260 68.803 68.868 0.325 0.000 0.864 215 T HN 0.553 nan 8.240 nan 0.000 0.455 216 R N 0.556 121.129 120.500 0.121 0.000 2.096 216 R HA -0.023 4.319 4.340 0.003 0.000 0.235 216 R C 2.642 178.957 176.300 0.026 0.000 1.127 216 R CA 1.199 57.338 56.100 0.065 0.000 0.968 216 R CB -0.232 30.079 30.300 0.019 0.000 0.861 216 R HN 0.276 nan 8.270 nan 0.000 0.440 217 R N 0.094 120.568 120.500 -0.044 0.000 2.096 217 R HA -0.152 4.189 4.340 0.003 0.000 0.235 217 R C 1.204 177.362 176.300 -0.236 0.000 1.127 217 R CA 1.514 57.489 56.100 -0.208 0.000 0.968 217 R CB -0.071 29.986 30.300 -0.405 0.000 0.861 217 R HN 0.237 nan 8.270 nan 0.000 0.440 218 Y N -0.911 119.441 120.300 0.086 0.000 2.500 218 Y HA 0.050 4.602 4.550 0.003 0.000 0.270 218 Y C 1.709 177.648 175.900 0.066 0.000 1.134 218 Y CA 0.359 58.507 58.100 0.080 0.000 1.293 218 Y CB 0.578 39.099 38.460 0.101 0.000 1.063 218 Y HN 0.022 nan 8.280 nan 0.000 0.534 219 V N -2.319 117.707 119.914 0.187 0.000 3.647 219 V HA 0.085 4.207 4.120 0.003 0.000 0.279 219 V C 0.477 176.623 176.094 0.087 0.000 1.314 219 V CA -0.226 62.154 62.300 0.135 0.000 1.125 219 V CB -0.450 31.448 31.823 0.126 0.000 0.907 219 V HN 0.204 nan 8.190 nan 0.000 0.434 220 E N 2.339 122.579 120.200 0.067 0.000 2.493 220 E HA -0.019 4.332 4.350 0.003 0.000 0.255 220 E C 0.257 176.883 176.600 0.043 0.000 0.999 220 E CA 0.506 56.933 56.400 0.045 0.000 0.934 220 E CB -0.188 29.530 29.700 0.030 0.000 0.940 220 E HN 0.594 nan 8.360 nan 0.000 0.473 221 N N 2.882 121.603 118.700 0.036 0.000 2.741 221 N HA -0.190 4.552 4.740 0.003 0.000 0.250 221 N C -1.262 174.267 175.510 0.031 0.000 1.115 221 N CA 1.168 54.235 53.050 0.028 0.000 0.724 221 N CB -0.856 37.643 38.487 0.021 0.000 1.090 221 N HN 0.516 nan 8.380 nan 0.000 0.558 222 K N 0.256 120.683 120.400 0.045 0.000 2.328 222 K HA 0.412 4.733 4.320 0.003 0.000 0.246 222 K C 0.213 176.849 176.600 0.060 0.000 0.955 222 K CA -0.690 55.628 56.287 0.051 0.000 0.817 222 K CB 2.368 34.911 32.500 0.073 0.000 1.208 222 K HN 0.014 nan 8.250 nan 0.000 0.432 223 R N 2.165 122.702 120.500 0.061 0.000 2.234 223 R HA 0.244 4.586 4.340 0.003 0.000 0.324 223 R C -1.006 175.428 176.300 0.223 0.000 1.054 223 R CA -0.295 55.865 56.100 0.100 0.000 0.912 223 R CB 0.470 30.772 30.300 0.004 0.000 1.030 223 R HN 0.309 nan 8.270 nan 0.000 0.455 224 V N 5.879 125.914 119.914 0.201 0.000 2.581 224 V HA 0.390 4.511 4.120 0.003 0.000 0.303 224 V C -0.635 175.449 176.094 -0.017 0.000 1.041 224 V CA -1.009 61.364 62.300 0.121 0.000 0.907 224 V CB 1.652 33.513 31.823 0.064 0.000 0.994 224 V HN 0.593 nan 8.190 nan 0.000 0.442 225 L N 3.993 125.036 121.223 -0.301 0.000 2.325 225 L HA 0.627 4.969 4.340 0.003 0.000 0.281 225 L C -0.506 176.181 176.870 -0.305 0.000 1.004 225 L CA -0.149 54.332 54.840 -0.599 0.000 0.823 225 L CB 1.448 42.728 42.059 -1.299 0.000 1.236 225 L HN 0.714 nan 8.230 nan 0.000 0.415 226 N N 4.275 122.850 118.700 -0.208 0.000 2.558 226 N HA 0.318 5.060 4.740 0.003 0.000 0.242 226 N C -1.311 174.114 175.510 -0.143 0.000 0.979 226 N CA -0.314 52.658 53.050 -0.130 0.000 0.931 226 N CB 0.481 38.955 38.487 -0.022 0.000 1.122 226 N HN 0.640 nan 8.380 nan 0.000 0.508 227 C N 3.960 123.151 119.300 -0.182 0.000 2.499 227 C HA 0.409 4.870 4.460 0.003 0.000 0.386 227 C C 0.030 174.937 174.990 -0.138 0.000 1.293 227 C CA -0.300 58.533 59.018 -0.308 0.000 1.884 227 C CB -1.902 25.631 27.740 -0.344 0.000 2.509 227 C HN 0.879 nan 8.230 nan 0.000 0.566 228 F N 2.238 122.167 119.950 -0.035 0.000 2.781 228 F HA -0.236 4.293 4.527 0.003 0.000 0.350 228 F C 1.682 177.527 175.800 0.074 0.000 1.048 228 F CA 0.550 58.555 58.000 0.008 0.000 1.134 228 F CB -1.867 37.108 39.000 -0.041 0.000 1.440 228 F HN 0.783 nan 8.300 nan 0.000 0.799 229 S N -0.523 115.303 115.700 0.209 0.000 2.402 229 S HA -0.093 4.379 4.470 0.003 0.000 0.229 229 S C 1.008 175.821 174.600 0.355 0.000 1.021 229 S CA 1.033 59.386 58.200 0.254 0.000 0.974 229 S CB -0.073 63.252 63.200 0.208 0.000 0.800 229 S HN 1.156 nan 8.310 nan 0.000 0.484 230 Y N 1.951 122.362 120.300 0.186 0.000 2.909 230 Y HA -0.396 4.156 4.550 0.003 0.000 0.465 230 Y C 1.218 177.219 175.900 0.167 0.000 1.206 230 Y CA 1.394 59.607 58.100 0.188 0.000 2.474 230 Y CB -1.525 37.056 38.460 0.201 0.000 1.242 230 Y HN 0.469 nan 8.280 nan 0.000 0.634 231 T N 1.465 115.489 114.554 -0.883 0.000 3.496 231 T HA 0.479 4.831 4.350 0.003 0.000 0.253 231 T C 0.970 175.580 174.700 -0.150 0.000 1.134 231 T CA 1.295 63.046 62.100 -0.581 0.000 0.993 231 T CB -1.374 67.008 68.868 -0.810 0.000 1.018 231 T HN 2.112 nan 8.240 nan 0.000 0.571 232 G N -0.594 108.231 108.800 0.042 0.000 2.698 232 G HA2 0.337 4.299 3.960 0.003 0.000 0.225 232 G HA3 0.337 4.299 3.960 0.003 0.000 0.225 232 G C 0.362 175.368 174.900 0.176 0.000 1.345 232 G CA -0.168 45.020 45.100 0.148 0.000 0.871 232 G HN 1.597 nan 8.290 nan 0.000 0.540 233 G N -2.655 106.226 108.800 0.135 0.000 3.435 233 G HA2 -0.008 3.954 3.960 0.003 0.000 0.197 233 G HA3 -0.008 3.954 3.960 0.003 0.000 0.197 233 G C 1.252 176.104 174.900 -0.080 0.000 1.497 233 G CA 0.608 45.731 45.100 0.039 0.000 1.043 233 G HN 1.326 nan 8.290 nan 0.000 0.466 234 F N 2.147 122.148 119.950 0.084 0.000 2.293 234 F HA 0.395 4.924 4.527 0.003 0.000 0.297 234 F C 3.009 178.845 175.800 0.060 0.000 1.089 234 F CA 1.614 59.645 58.000 0.052 0.000 1.377 234 F CB 0.000 39.019 39.000 0.031 0.000 1.051 234 F HN 0.375 nan 8.300 nan 0.000 0.511 235 A N -0.069 122.899 122.820 0.247 0.000 1.898 235 A HA -0.113 4.208 4.320 0.003 0.000 0.216 235 A C 2.263 179.924 177.584 0.129 0.000 1.181 235 A CA 1.827 53.961 52.037 0.162 0.000 0.620 235 A CB -1.123 17.985 19.000 0.179 0.000 0.819 235 A HN 0.158 nan 8.150 nan 0.000 0.442 236 V N -0.197 119.791 119.914 0.123 0.000 2.358 236 V HA -0.197 3.925 4.120 0.003 0.000 0.246 236 V C 2.747 178.885 176.094 0.074 0.000 1.047 236 V CA 2.226 64.580 62.300 0.090 0.000 1.035 236 V CB -0.889 30.976 31.823 0.069 0.000 0.658 236 V HN 0.536 nan 8.190 nan 0.000 0.452 237 S N 0.398 116.141 115.700 0.071 0.000 2.370 237 S HA -0.196 4.276 4.470 0.003 0.000 0.226 237 S C 2.241 176.895 174.600 0.089 0.000 1.033 237 S CA 1.494 59.733 58.200 0.065 0.000 1.011 237 S CB -0.523 62.706 63.200 0.048 0.000 0.852 237 S HN 0.656 nan 8.310 nan 0.000 0.457 238 A N 1.331 124.221 122.820 0.116 0.000 1.902 238 A HA 0.066 4.388 4.320 0.003 0.000 0.217 238 A C 1.204 178.833 177.584 0.075 0.000 1.181 238 A CA 0.893 52.994 52.037 0.106 0.000 0.623 238 A CB -0.640 18.423 19.000 0.104 0.000 0.818 238 A HN 0.405 nan 8.150 nan 0.000 0.443 242 G N -0.014 108.809 108.800 0.038 0.000 2.171 242 G HA2 -0.043 3.918 3.960 0.003 0.000 0.238 242 G HA3 -0.043 3.918 3.960 0.003 0.000 0.238 242 G C 0.882 175.804 174.900 0.037 0.000 1.039 242 G CA 0.419 45.539 45.100 0.033 0.000 0.759 242 G HN 1.900 nan 8.290 nan 0.000 0.501 243 C N -0.045 119.282 119.300 0.045 0.000 2.703 243 C HA 0.681 5.143 4.460 0.003 0.000 0.411 243 C C 2.218 177.229 174.990 0.034 0.000 1.290 243 C CA 0.502 59.549 59.018 0.048 0.000 2.054 243 C CB 0.895 28.670 27.740 0.057 0.000 2.732 243 C HN 1.301 nan 8.230 nan 0.000 0.650 244 S N 0.457 116.175 115.700 0.030 0.000 2.436 244 S HA 0.021 4.493 4.470 0.003 0.000 0.228 244 S C 0.392 175.000 174.600 0.013 0.000 1.014 244 S CA 0.884 59.094 58.200 0.017 0.000 0.950 244 S CB -0.264 62.941 63.200 0.009 0.000 0.784 244 S HN 1.043 nan 8.310 nan 0.000 0.504 245 Q N -0.725 119.088 119.800 0.022 0.000 2.503 245 Q HA 0.547 4.888 4.340 0.003 0.000 0.268 245 Q C -2.508 173.511 176.000 0.031 0.000 0.982 245 Q CA -0.617 55.195 55.803 0.015 0.000 0.907 245 Q CB 2.235 30.978 28.738 0.008 0.000 1.467 245 Q HN 0.181 nan 8.270 nan 0.000 0.394 246 V N 3.892 123.801 119.914 -0.008 0.000 2.569 246 V HA 0.606 4.728 4.120 0.003 0.000 0.301 246 V C -1.540 174.493 176.094 -0.101 0.000 1.044 246 V CA -0.332 61.953 62.300 -0.025 0.000 0.874 246 V CB 1.898 33.705 31.823 -0.027 0.000 1.002 246 V HN 0.616 nan 8.190 nan 0.000 0.424 247 V N 6.297 126.174 119.914 -0.061 0.000 2.370 247 V HA 0.562 4.683 4.120 0.003 0.000 0.283 247 V C 0.300 176.322 176.094 -0.121 0.000 1.023 247 V CA -0.169 62.080 62.300 -0.085 0.000 0.857 247 V CB 1.742 33.602 31.823 0.062 0.000 0.985 247 V HN 0.922 nan 8.190 nan 0.000 0.443 248 S N 3.964 119.574 115.700 -0.150 0.000 2.451 248 S HA 0.709 5.181 4.470 0.003 0.000 0.301 248 S C -0.369 174.237 174.600 0.010 0.000 1.116 248 S CA -0.534 57.637 58.200 -0.047 0.000 1.093 248 S CB 1.736 64.960 63.200 0.041 0.000 1.017 248 S HN 0.466 nan 8.310 nan 0.000 0.482 249 V N 3.048 122.944 119.914 -0.030 0.000 2.555 249 V HA 0.676 4.798 4.120 0.003 0.000 0.302 249 V C -0.542 175.520 176.094 -0.055 0.000 1.038 249 V CA -0.639 61.629 62.300 -0.053 0.000 0.887 249 V CB 1.929 33.662 31.823 -0.151 0.000 0.991 249 V HN 0.939 nan 8.190 nan 0.000 0.434 250 D N 0.831 121.232 120.400 0.002 0.000 2.685 250 D HA 0.364 5.006 4.640 0.003 0.000 0.236 250 D C 0.700 177.038 176.300 0.064 0.000 1.233 250 D CA 0.199 54.232 54.000 0.055 0.000 0.760 250 D CB 2.123 43.009 40.800 0.142 0.000 1.410 250 D HN 0.617 nan 8.370 nan 0.000 0.439 251 T N -1.404 113.205 114.554 0.092 0.000 3.043 251 T HA 0.108 4.460 4.350 0.003 0.000 0.263 251 T C 1.040 175.791 174.700 0.084 0.000 1.094 251 T CA 0.104 62.252 62.100 0.081 0.000 1.127 251 T CB 0.046 68.971 68.868 0.095 0.000 0.905 251 T HN 0.166 nan 8.240 nan 0.000 0.490 252 S N 1.248 117.014 115.700 0.110 0.000 2.439 252 S HA 0.241 4.713 4.470 0.003 0.000 0.282 252 S C 1.048 175.688 174.600 0.067 0.000 1.170 252 S CA -0.642 57.616 58.200 0.097 0.000 1.054 252 S CB 1.298 64.582 63.200 0.141 0.000 0.956 252 S HN 0.322 nan 8.310 nan 0.000 0.490 253 Q N 3.842 123.665 119.800 0.038 0.000 2.230 253 Q HA -0.042 4.299 4.340 0.003 0.000 0.202 253 Q C 1.364 177.356 176.000 -0.014 0.000 0.963 253 Q CA 1.796 57.607 55.803 0.013 0.000 0.866 253 Q CB -0.088 28.653 28.738 0.006 0.000 0.931 253 Q HN 0.816 nan 8.270 nan 0.000 0.452 254 E N 0.048 120.243 120.200 -0.008 0.000 2.031 254 E HA -0.112 4.240 4.350 0.003 0.000 0.193 254 E C 1.841 178.404 176.600 -0.062 0.000 0.994 254 E CA 1.525 57.904 56.400 -0.035 0.000 0.800 254 E CB -0.713 28.975 29.700 -0.019 0.000 0.752 254 E HN 0.437 nan 8.360 nan 0.000 0.447 255 A N 0.704 123.509 122.820 -0.026 0.000 1.908 255 A HA -0.174 4.148 4.320 0.003 0.000 0.218 255 A C 2.261 179.795 177.584 -0.083 0.000 1.181 255 A CA 1.396 53.386 52.037 -0.079 0.000 0.627 255 A CB -0.813 18.234 19.000 0.078 0.000 0.818 255 A HN 0.221 nan 8.150 nan 0.000 0.445 256 L N -0.552 120.652 121.223 -0.031 0.000 2.131 256 L HA -0.178 4.163 4.340 0.003 0.000 0.210 256 L C 1.916 178.624 176.870 -0.270 0.000 1.092 256 L CA 1.253 56.054 54.840 -0.065 0.000 0.759 256 L CB -0.605 41.465 42.059 0.019 0.000 0.903 256 L HN 0.337 nan 8.230 nan 0.000 0.435 257 D N 0.237 120.515 120.400 -0.204 0.000 2.144 257 D HA -0.107 4.535 4.640 0.003 0.000 0.200 257 D C 2.278 178.435 176.300 -0.238 0.000 0.978 257 D CA 1.215 55.075 54.000 -0.234 0.000 0.833 257 D CB 0.086 40.798 40.800 -0.146 0.000 0.961 257 D HN 0.351 nan 8.370 nan 0.000 0.470 258 I N 1.063 121.516 120.570 -0.195 0.000 2.439 258 I HA -0.157 4.015 4.170 0.003 0.000 0.251 258 I C 2.476 178.495 176.117 -0.163 0.000 1.139 258 I CA 0.492 61.686 61.300 -0.176 0.000 1.438 258 I CB -0.141 37.745 38.000 -0.190 0.000 1.085 258 I HN -0.106 nan 8.210 nan 0.000 0.427 259 A N 1.239 123.960 122.820 -0.164 0.000 1.877 259 A HA -0.258 4.064 4.320 0.003 0.000 0.216 259 A C 2.456 179.986 177.584 -0.090 0.000 1.186 259 A CA 1.896 53.908 52.037 -0.041 0.000 0.620 259 A CB -0.666 18.410 19.000 0.126 0.000 0.822 259 A HN 0.374 nan 8.150 nan 0.000 0.443 260 R N -0.409 119.795 120.500 -0.493 0.000 2.120 260 R HA -0.156 4.186 4.340 0.003 0.000 0.234 260 R C 2.179 178.380 176.300 -0.164 0.000 1.123 260 R CA 1.689 57.498 56.100 -0.485 0.000 0.975 260 R CB -0.283 29.489 30.300 -0.880 0.000 0.866 260 R HN 0.697 nan 8.270 nan 0.000 0.446 261 Q N -0.139 119.562 119.800 -0.164 0.000 2.119 261 Q HA -0.083 4.258 4.340 0.003 0.000 0.201 261 Q C 1.722 177.688 176.000 -0.057 0.000 0.972 261 Q CA 1.250 56.993 55.803 -0.100 0.000 0.847 261 Q CB -0.013 28.659 28.738 -0.109 0.000 0.903 261 Q HN 0.373 nan 8.270 nan 0.000 0.433 262 N N 0.051 118.723 118.700 -0.047 0.000 2.166 262 N HA -0.117 4.624 4.740 0.003 0.000 0.186 262 N C 1.816 177.337 175.510 0.018 0.000 1.019 262 N CA 0.967 54.006 53.050 -0.018 0.000 0.856 262 N CB -0.135 38.351 38.487 -0.001 0.000 0.993 262 N HN 0.058 nan 8.380 nan 0.000 0.426 263 V N 1.800 121.748 119.914 0.055 0.000 2.343 263 V HA -0.187 3.935 4.120 0.003 0.000 0.247 263 V C 2.003 178.128 176.094 0.051 0.000 1.051 263 V CA 1.569 63.921 62.300 0.087 0.000 1.036 263 V CB -0.439 31.489 31.823 0.176 0.000 0.654 263 V HN 0.345 nan 8.190 nan 0.000 0.451 264 E N -0.030 120.188 120.200 0.029 0.000 2.106 264 E HA -0.207 4.144 4.350 0.003 0.000 0.192 264 E C 2.138 178.740 176.600 0.003 0.000 0.984 264 E CA 1.054 57.462 56.400 0.014 0.000 0.806 264 E CB -0.254 29.445 29.700 -0.002 0.000 0.750 264 E HN 0.401 nan 8.360 nan 0.000 0.458 265 L N 1.860 123.079 121.223 -0.008 0.000 2.079 265 L HA -0.145 4.196 4.340 0.003 0.000 0.210 265 L C 1.378 178.244 176.870 -0.006 0.000 1.081 265 L CA 1.650 56.481 54.840 -0.015 0.000 0.752 265 L CB -0.267 41.774 42.059 -0.029 0.000 0.896 265 L HN 0.046 nan 8.230 nan 0.000 0.433 266 N N -0.006 118.697 118.700 0.004 0.000 2.398 266 N HA -0.044 4.697 4.740 0.003 0.000 0.188 266 N C -0.024 175.494 175.510 0.014 0.000 1.122 266 N CA 0.111 53.167 53.050 0.009 0.000 0.866 266 N CB 0.283 38.780 38.487 0.017 0.000 0.970 266 N HN 0.111 nan 8.380 nan 0.000 0.462 267 K N 0.274 120.683 120.400 0.015 0.000 3.071 267 K HA -0.131 4.191 4.320 0.003 0.000 0.265 267 K C -0.534 176.080 176.600 0.023 0.000 1.060 267 K CA 0.414 56.711 56.287 0.017 0.000 0.767 267 K CB -1.848 30.658 32.500 0.011 0.000 1.241 267 K HN 0.289 nan 8.250 nan 0.000 0.486 268 L N -0.287 120.956 121.223 0.033 0.000 2.416 268 L HA 0.287 4.629 4.340 0.003 0.000 0.262 268 L C 0.866 177.762 176.870 0.042 0.000 1.093 268 L CA -0.944 53.919 54.840 0.038 0.000 0.801 268 L CB 0.524 42.612 42.059 0.048 0.000 1.191 268 L HN 0.057 nan 8.230 nan 0.000 0.459 269 D N 1.489 121.913 120.400 0.039 0.000 2.357 269 D HA 0.010 4.651 4.640 0.003 0.000 0.265 269 D C 0.953 177.282 176.300 0.050 0.000 1.334 269 D CA -0.005 54.017 54.000 0.038 0.000 0.984 269 D CB 0.845 41.662 40.800 0.029 0.000 1.077 269 D HN 0.318 nan 8.370 nan 0.000 0.514 270 L N 2.767 124.028 121.223 0.062 0.000 2.191 270 L HA -0.143 4.198 4.340 0.003 0.000 0.212 270 L C 2.102 179.014 176.870 0.070 0.000 1.103 270 L CA 0.987 55.882 54.840 0.092 0.000 0.769 270 L CB -0.966 41.153 42.059 0.100 0.000 0.908 270 L HN 0.323 nan 8.230 nan 0.000 0.438 271 S N -0.332 115.396 115.700 0.047 0.000 2.500 271 S HA -0.137 4.334 4.470 0.003 0.000 0.239 271 S C 1.594 176.205 174.600 0.018 0.000 0.989 271 S CA 0.969 59.189 58.200 0.033 0.000 0.951 271 S CB -0.077 63.138 63.200 0.025 0.000 0.759 271 S HN 0.468 nan 8.310 nan 0.000 0.523 272 K N 0.590 120.999 120.400 0.014 0.000 2.358 272 K HA 0.351 4.673 4.320 0.003 0.000 0.200 272 K C 0.065 176.642 176.600 -0.037 0.000 1.030 272 K CA -0.106 56.179 56.287 -0.003 0.000 1.097 272 K CB 0.778 33.282 32.500 0.007 0.000 0.862 272 K HN 0.193 nan 8.250 nan 0.000 0.534 273 A N 1.753 124.539 122.820 -0.057 0.000 2.318 273 A HA 0.377 4.699 4.320 0.003 0.000 0.324 273 A C -0.769 176.613 177.584 -0.336 0.000 1.170 273 A CA -0.604 51.304 52.037 -0.215 0.000 0.810 273 A CB 0.723 19.623 19.000 -0.166 0.000 1.198 273 A HN 0.032 nan 8.150 nan 0.000 0.484 274 E N 1.389 121.296 120.200 -0.489 0.000 2.222 274 E HA 0.523 4.874 4.350 0.003 0.000 0.267 274 E C -1.764 174.468 176.600 -0.613 0.000 0.884 274 E CA -0.231 55.955 56.400 -0.356 0.000 0.764 274 E CB 2.058 31.691 29.700 -0.112 0.000 1.169 274 E HN 0.531 nan 8.360 nan 0.000 0.413 275 F N 1.059 121.037 119.950 0.046 0.000 2.460 275 F HA 0.297 4.826 4.527 0.003 0.000 0.341 275 F C -0.157 175.664 175.800 0.036 0.000 1.130 275 F CA -0.954 57.068 58.000 0.037 0.000 0.962 275 F CB 1.476 40.492 39.000 0.027 0.000 1.171 275 F HN 0.052 nan 8.300 nan 0.000 0.436 276 V N 3.854 123.860 119.914 0.154 0.000 2.357 276 V HA 0.425 4.546 4.120 0.003 0.000 0.284 276 V C -0.015 176.125 176.094 0.077 0.000 1.018 276 V CA -0.933 61.427 62.300 0.100 0.000 0.841 276 V CB 1.507 33.371 31.823 0.068 0.000 0.991 276 V HN 0.695 nan 8.190 nan 0.000 0.437 277 R N 3.736 124.278 120.500 0.069 0.000 2.210 277 R HA 0.522 4.863 4.340 0.003 0.000 0.338 277 R C -1.041 175.273 176.300 0.023 0.000 1.062 277 R CA 0.095 56.225 56.100 0.050 0.000 0.902 277 R CB 0.462 30.792 30.300 0.049 0.000 1.050 277 R HN 0.877 nan 8.270 nan 0.000 0.461 278 D N 1.289 121.693 120.400 0.006 0.000 2.764 278 D HA -0.001 4.640 4.640 0.003 0.000 0.293 278 D C -1.833 174.454 176.300 -0.020 0.000 1.287 278 D CA -0.554 53.439 54.000 -0.012 0.000 0.768 278 D CB 1.325 42.100 40.800 -0.041 0.000 1.288 278 D HN 0.483 nan 8.370 nan 0.000 0.426 279 D N 0.941 121.335 120.400 -0.011 0.000 2.371 279 D HA 0.081 4.723 4.640 0.003 0.000 0.256 279 D C 1.446 177.716 176.300 -0.049 0.000 1.193 279 D CA -0.062 53.947 54.000 0.014 0.000 0.881 279 D CB 1.517 42.348 40.800 0.052 0.000 1.143 279 D HN 0.157 nan 8.370 nan 0.000 0.473 280 V N 5.064 124.903 119.914 -0.125 0.000 2.287 280 V HA -0.282 3.839 4.120 0.003 0.000 0.248 280 V C 2.088 178.051 176.094 -0.219 0.000 1.053 280 V CA 1.410 63.508 62.300 -0.337 0.000 1.027 280 V CB -0.679 30.627 31.823 -0.862 0.000 0.646 280 V HN 0.569 nan 8.190 nan 0.000 0.447 281 F N 0.662 120.557 119.950 -0.092 0.000 2.095 281 F HA -0.207 4.322 4.527 0.003 0.000 0.298 281 F C 2.483 178.243 175.800 -0.066 0.000 1.104 281 F CA 2.319 60.295 58.000 -0.041 0.000 1.232 281 F CB -0.500 38.506 39.000 0.010 0.000 0.987 281 F HN 0.080 nan 8.300 nan 0.000 0.475 282 K N 0.155 120.633 120.400 0.130 0.000 2.002 282 K HA -0.217 4.105 4.320 0.003 0.000 0.209 282 K C 2.142 178.698 176.600 -0.074 0.000 1.048 282 K CA 1.533 57.836 56.287 0.027 0.000 0.930 282 K CB -0.598 31.906 32.500 0.007 0.000 0.714 282 K HN 0.199 nan 8.250 nan 0.000 0.438 283 L N 1.741 122.867 121.223 -0.161 0.000 2.079 283 L HA -0.120 4.222 4.340 0.003 0.000 0.210 283 L C 1.994 178.595 176.870 -0.447 0.000 1.081 283 L CA 1.467 56.084 54.840 -0.372 0.000 0.752 283 L CB -0.391 41.423 42.059 -0.408 0.000 0.896 283 L HN 0.292 nan 8.230 nan 0.000 0.433 284 L N -0.982 120.112 121.223 -0.215 0.000 2.046 284 L HA -0.203 4.139 4.340 0.003 0.000 0.208 284 L C 2.732 179.617 176.870 0.025 0.000 1.077 284 L CA 1.330 56.132 54.840 -0.064 0.000 0.747 284 L CB -0.450 41.583 42.059 -0.044 0.000 0.896 284 L HN 0.251 nan 8.230 nan 0.000 0.432 285 R N -1.071 119.444 120.500 0.026 0.000 2.148 285 R HA -0.082 4.260 4.340 0.003 0.000 0.223 285 R C 2.193 178.514 176.300 0.036 0.000 1.088 285 R CA 1.454 57.586 56.100 0.053 0.000 0.985 285 R CB -0.448 29.887 30.300 0.058 0.000 0.880 285 R HN 0.326 nan 8.270 nan 0.000 0.451 286 T N 0.439 114.977 114.554 -0.026 0.000 2.737 286 T HA -0.119 4.232 4.350 0.003 0.000 0.265 286 T C 1.346 176.104 174.700 0.096 0.000 1.038 286 T CA 1.189 63.277 62.100 -0.019 0.000 1.144 286 T CB -0.225 68.570 68.868 -0.121 0.000 0.866 286 T HN 0.154 nan 8.240 nan 0.000 0.434 287 Y N 1.546 121.881 120.300 0.059 0.000 2.145 287 Y HA 0.014 4.566 4.550 0.003 0.000 0.286 287 Y C 2.616 178.554 175.900 0.063 0.000 1.145 287 Y CA 0.408 58.556 58.100 0.080 0.000 1.148 287 Y CB -0.745 37.806 38.460 0.152 0.000 0.981 287 Y HN 0.096 nan 8.280 nan 0.000 0.507 288 R N 0.568 121.205 120.500 0.228 0.000 2.083 288 R HA -0.191 4.151 4.340 0.003 0.000 0.237 288 R C 1.563 177.921 176.300 0.097 0.000 1.137 288 R CA 2.173 58.356 56.100 0.138 0.000 0.951 288 R CB -0.357 30.007 30.300 0.107 0.000 0.851 288 R HN 0.212 nan 8.270 nan 0.000 0.434 289 D N 0.056 120.508 120.400 0.086 0.000 2.182 289 D HA -0.186 4.456 4.640 0.003 0.000 0.201 289 D C 1.594 177.928 176.300 0.057 0.000 0.986 289 D CA 1.578 55.614 54.000 0.060 0.000 0.847 289 D CB -0.100 40.730 40.800 0.049 0.000 0.942 289 D HN 0.504 nan 8.370 nan 0.000 0.467 290 R N -0.695 119.851 120.500 0.077 0.000 2.427 290 R HA 0.313 4.655 4.340 0.003 0.000 0.262 290 R C 1.031 177.355 176.300 0.040 0.000 0.943 290 R CA 0.556 56.691 56.100 0.059 0.000 1.081 290 R CB -0.053 30.290 30.300 0.072 0.000 1.166 290 R HN 0.006 nan 8.270 nan 0.000 0.534 291 G N 1.199 110.026 108.800 0.044 0.000 2.160 291 G HA2 -0.249 3.712 3.960 0.003 0.000 0.251 291 G HA3 -0.249 3.712 3.960 0.003 0.000 0.251 291 G C -0.359 174.529 174.900 -0.021 0.000 1.008 291 G CA 0.001 45.110 45.100 0.015 0.000 0.724 291 G HN 0.415 nan 8.290 nan 0.000 0.514 292 E N 0.320 120.513 120.200 -0.011 0.000 2.413 292 E HA 0.328 4.680 4.350 0.003 0.000 0.263 292 E C 0.483 176.986 176.600 -0.163 0.000 1.015 292 E CA 0.461 56.767 56.400 -0.157 0.000 0.916 292 E CB 0.751 30.312 29.700 -0.233 0.000 0.947 292 E HN 0.257 nan 8.360 nan 0.000 0.440 293 K N 2.235 122.430 120.400 -0.341 0.000 2.422 293 K HA 0.496 4.817 4.320 0.003 0.000 0.251 293 K C -0.677 175.627 176.600 -0.493 0.000 0.933 293 K CA -0.674 55.471 56.287 -0.238 0.000 0.798 293 K CB 1.347 33.760 32.500 -0.145 0.000 1.238 293 K HN 0.278 nan 8.250 nan 0.000 0.428 294 F N 0.107 120.003 119.950 -0.089 0.000 2.611 294 F HA 0.306 4.834 4.527 0.003 0.000 0.324 294 F C 1.359 177.128 175.800 -0.050 0.000 1.061 294 F CA -0.622 57.330 58.000 -0.080 0.000 0.954 294 F CB 1.622 40.572 39.000 -0.083 0.000 1.301 294 F HN 0.444 nan 8.300 nan 0.000 0.482 295 D N 0.122 120.616 120.400 0.158 0.000 2.277 295 D HA 0.129 4.771 4.640 0.003 0.000 0.209 295 D C -0.221 176.129 176.300 0.084 0.000 0.970 295 D CA 1.216 55.269 54.000 0.087 0.000 0.874 295 D CB 0.905 41.745 40.800 0.067 0.000 0.982 295 D HN 0.021 nan 8.370 nan 0.000 0.504 296 V N 1.461 121.437 119.914 0.104 0.000 2.808 296 V HA 0.411 4.532 4.120 0.003 0.000 0.308 296 V C -0.569 175.531 176.094 0.009 0.000 1.099 296 V CA -0.719 61.611 62.300 0.050 0.000 0.920 296 V CB 3.021 34.889 31.823 0.074 0.000 1.014 296 V HN -0.090 nan 8.190 nan 0.000 0.425 297 I N 3.932 124.478 120.570 -0.040 0.000 2.533 297 I HA 0.582 4.753 4.170 0.003 0.000 0.290 297 I C -0.461 175.605 176.117 -0.085 0.000 1.056 297 I CA -0.706 60.532 61.300 -0.103 0.000 1.057 297 I CB 2.219 40.153 38.000 -0.109 0.000 1.240 297 I HN 0.309 nan 8.210 nan 0.000 0.423 301 P HA 0.245 nan 4.420 nan 0.000 0.267 301 P C -1.393 175.545 177.300 -0.604 0.000 1.201 301 P CA -0.162 62.426 63.100 -0.853 0.000 0.775 301 P CB -0.255 31.142 31.700 -0.506 0.000 0.854 302 P HA -0.007 nan 4.420 nan 0.000 0.286 302 P C 0.548 177.695 177.300 -0.255 0.000 1.394 302 P CA 1.712 64.567 63.100 -0.408 0.000 0.763 302 P CB -0.541 nan 31.700 nan 0.000 1.632 303 K N -1.814 118.476 120.400 -0.183 0.000 2.187 303 K HA 0.574 4.895 4.320 0.003 0.000 0.242 303 K C 0.989 177.546 176.600 -0.073 0.000 1.179 303 K CA 0.867 57.095 56.287 -0.098 0.000 1.097 303 K CB -2.039 nan 32.500 nan 0.000 1.634 303 K HN 1.502 nan 8.250 nan 0.000 0.335 304 F N -1.247 118.669 119.950 -0.056 0.000 2.640 304 F HA -0.260 4.269 4.527 0.003 0.000 0.578 304 F C 2.749 178.441 175.800 -0.179 0.000 0.506 304 F CA 3.530 61.508 58.000 -0.038 0.000 0.780 304 F CB -2.132 nan 39.000 nan 0.000 1.625 304 F HN 1.996 nan 8.300 nan 0.000 0.257 305 V N -3.778 116.052 119.914 -0.140 0.000 0.404 305 V HA 0.033 4.155 4.120 0.003 0.000 0.091 305 V C 1.469 177.526 176.094 -0.061 0.000 2.708 305 V CA 4.337 66.569 62.300 -0.113 0.000 3.794 305 V CB -2.323 nan 31.823 nan 0.000 1.058 305 V HN 2.888 nan 8.190 nan 0.000 1.110 306 E N 0.171 120.338 120.200 -0.055 0.000 2.995 306 E HA 0.621 4.973 4.350 0.003 0.000 0.203 306 E C 0.969 177.577 176.600 0.014 0.000 0.980 306 E CA 1.596 57.988 56.400 -0.012 0.000 1.172 306 E CB -1.306 nan 29.700 nan 0.000 1.088 306 E HN 2.303 nan 8.360 nan 0.000 0.463 307 N N 1.168 119.874 118.700 0.010 0.000 2.024 307 N HA 0.092 4.833 4.740 0.003 0.000 0.189 307 N C 2.111 177.635 175.510 0.023 0.000 1.095 307 N CA 3.072 56.137 53.050 0.025 0.000 0.890 307 N CB -0.924 nan 38.487 nan 0.000 1.050 307 N HN 1.657 nan 8.380 nan 0.000 0.429 308 K N -1.803 118.607 120.400 0.016 0.000 2.975 308 K HA 0.342 4.664 4.320 0.003 0.000 0.257 308 K C 1.037 177.648 176.600 0.018 0.000 1.005 308 K CA 1.960 58.256 56.287 0.014 0.000 0.738 308 K CB -2.718 nan 32.500 nan 0.000 1.236 308 K HN 2.874 nan 8.250 nan 0.000 0.483 309 S N -4.472 111.241 115.700 0.023 0.000 2.891 309 S HA 0.637 5.109 4.470 0.003 0.000 0.716 309 S C 1.006 175.628 174.600 0.036 0.000 0.832 309 S CA 1.017 59.232 58.200 0.026 0.000 1.446 309 S CB -1.438 nan 63.200 nan 0.000 1.105 309 S HN 2.104 nan 8.310 nan 0.000 0.277 310 Q N -0.203 119.621 119.800 0.040 0.000 2.124 310 Q HA 0.498 4.840 4.340 0.003 0.000 0.202 310 Q C 2.124 178.152 176.000 0.047 0.000 0.977 310 Q CA 3.661 59.494 55.803 0.049 0.000 0.850 310 Q CB -1.523 nan 28.738 nan 0.000 0.901 310 Q HN 2.557 nan 8.270 nan 0.000 0.429 314 A N -1.223 121.646 122.820 0.083 0.000 2.739 314 A HA -0.162 4.159 4.320 0.003 0.000 0.295 314 A C 1.169 178.799 177.584 0.077 0.000 1.477 314 A CA 1.879 53.961 52.037 0.075 0.000 0.931 314 A CB -2.680 nan 19.000 nan 0.000 0.959 314 A HN 2.299 nan 8.150 nan 0.000 0.555 315 C N -2.303 117.056 119.300 0.097 0.000 2.295 315 C HA 0.861 5.323 4.460 0.003 0.000 0.331 315 C C 0.825 175.891 174.990 0.126 0.000 1.280 315 C CA -1.104 57.964 59.018 0.083 0.000 1.746 315 C CB 1.083 28.853 27.740 0.051 0.000 2.328 315 C HN 0.381 nan 8.230 nan 0.000 0.521 316 R N 2.179 122.742 120.500 0.104 0.000 3.192 316 R HA 0.253 4.595 4.340 0.003 0.000 0.264 316 R C 1.698 178.085 176.300 0.145 0.000 1.464 316 R CA 0.082 56.263 56.100 0.135 0.000 1.309 316 R CB -0.646 29.713 30.300 0.098 0.000 1.283 316 R HN 1.100 nan 8.270 nan 0.000 0.584 317 G N -0.964 107.909 108.800 0.122 0.000 2.408 317 G HA2 -0.237 3.725 3.960 0.003 0.000 0.215 317 G HA3 -0.237 3.725 3.960 0.003 0.000 0.215 317 G C 0.846 175.864 174.900 0.196 0.000 1.156 317 G CA 0.269 45.457 45.100 0.146 0.000 0.793 317 G HN 0.312 nan 8.290 nan 0.000 0.535 318 Y N 0.779 121.196 120.300 0.195 0.000 2.200 318 Y HA -0.014 4.538 4.550 0.003 0.000 0.290 318 Y C 2.740 178.746 175.900 0.177 0.000 1.137 318 Y CA 1.511 59.734 58.100 0.205 0.000 1.163 318 Y CB -0.157 38.458 38.460 0.258 0.000 0.988 318 Y HN 0.152 nan 8.280 nan 0.000 0.518 319 K N 0.239 120.826 120.400 0.312 0.000 2.002 319 K HA -0.191 4.130 4.320 0.003 0.000 0.209 319 K C 1.587 178.288 176.600 0.169 0.000 1.048 319 K CA 1.976 58.378 56.287 0.191 0.000 0.930 319 K CB -0.186 32.401 32.500 0.144 0.000 0.714 319 K HN 0.188 nan 8.250 nan 0.000 0.438 320 D N 0.723 121.240 120.400 0.196 0.000 2.097 320 D HA -0.170 4.472 4.640 0.003 0.000 0.195 320 D C 1.963 178.418 176.300 0.258 0.000 0.989 320 D CA 0.995 55.123 54.000 0.214 0.000 0.827 320 D CB -0.166 40.775 40.800 0.234 0.000 0.966 320 D HN 0.215 nan 8.370 nan 0.000 0.456 321 I N 1.056 121.798 120.570 0.286 0.000 2.226 321 I HA -0.156 4.015 4.170 0.003 0.000 0.245 321 I C 0.942 177.115 176.117 0.093 0.000 1.100 321 I CA 0.789 62.160 61.300 0.118 0.000 1.374 321 I CB -0.073 37.916 38.000 -0.018 0.000 1.057 321 I HN -0.114 nan 8.210 nan 0.000 0.413 325 A N 0.985 123.823 122.820 0.030 0.000 1.865 325 A HA -0.153 4.169 4.320 0.003 0.000 0.217 325 A C 1.920 179.513 177.584 0.016 0.000 1.191 325 A CA 2.070 54.114 52.037 0.012 0.000 0.623 325 A CB -0.630 18.369 19.000 -0.003 0.000 0.826 325 A HN 0.363 nan 8.150 nan 0.000 0.444 326 I N -0.389 120.183 120.570 0.002 0.000 2.264 326 I HA -0.334 3.837 4.170 0.003 0.000 0.248 326 I C 2.601 178.721 176.117 0.005 0.000 1.111 326 I CA 1.619 62.911 61.300 -0.013 0.000 1.382 326 I CB -0.457 37.522 38.000 -0.035 0.000 1.060 326 I HN 0.476 nan 8.210 nan 0.000 0.418 327 Q N -0.102 119.713 119.800 0.024 0.000 2.369 327 Q HA -0.111 4.231 4.340 0.003 0.000 0.206 327 Q C 1.563 177.595 176.000 0.053 0.000 0.963 327 Q CA 0.836 56.660 55.803 0.034 0.000 0.894 327 Q CB 0.109 28.873 28.738 0.043 0.000 0.965 327 Q HN 0.375 nan 8.270 nan 0.000 0.475 328 L N -0.148 121.120 121.223 0.075 0.000 2.592 328 L HA 0.161 4.503 4.340 0.003 0.000 0.227 328 L C 0.233 177.174 176.870 0.118 0.000 1.127 328 L CA 0.689 55.606 54.840 0.129 0.000 0.884 328 L CB 0.101 42.278 42.059 0.197 0.000 1.065 328 L HN 0.076 nan 8.230 nan 0.000 0.457 329 L N -0.937 120.323 121.223 0.061 0.000 2.352 329 L HA 0.400 4.742 4.340 0.003 0.000 0.269 329 L C 0.192 177.068 176.870 0.011 0.000 1.034 329 L CA -0.603 54.261 54.840 0.041 0.000 0.806 329 L CB 1.105 43.172 42.059 0.013 0.000 1.244 329 L HN 0.032 nan 8.230 nan 0.000 0.447 330 N N 0.216 118.917 118.700 0.002 0.000 2.604 330 N HA 0.158 4.900 4.740 0.003 0.000 0.297 330 N C -0.681 174.820 175.510 -0.016 0.000 1.266 330 N CA -0.658 52.385 53.050 -0.012 0.000 0.961 330 N CB 0.799 39.276 38.487 -0.018 0.000 1.166 330 N HN 0.536 nan 8.380 nan 0.000 0.601 331 E N -0.320 119.869 120.200 -0.019 0.000 2.415 331 E HA 0.196 4.547 4.350 0.003 0.000 0.263 331 E C 0.534 177.125 176.600 -0.015 0.000 0.995 331 E CA 0.505 56.892 56.400 -0.022 0.000 0.915 331 E CB -0.073 29.615 29.700 -0.020 0.000 0.951 331 E HN 0.745 nan 8.360 nan 0.000 0.449 332 G N 2.893 111.682 108.800 -0.018 0.000 2.195 332 G HA2 -0.258 3.704 3.960 0.003 0.000 0.246 332 G HA3 -0.258 3.704 3.960 0.003 0.000 0.246 332 G C 0.520 175.418 174.900 -0.003 0.000 0.984 332 G CA -0.100 44.997 45.100 -0.006 0.000 0.633 332 G HN 0.904 nan 8.290 nan 0.000 0.525 333 G N -0.223 108.570 108.800 -0.011 0.000 2.554 333 G HA2 0.486 4.448 3.960 0.003 0.000 0.238 333 G HA3 0.486 4.448 3.960 0.003 0.000 0.238 333 G C -0.050 174.829 174.900 -0.036 0.000 1.259 333 G CA 0.043 45.140 45.100 -0.006 0.000 0.843 333 G HN 0.724 nan 8.290 nan 0.000 0.582 334 I N 0.844 121.386 120.570 -0.046 0.000 2.509 334 I HA 0.283 4.455 4.170 0.003 0.000 0.293 334 I C -0.796 175.256 176.117 -0.109 0.000 1.020 334 I CA -0.834 60.395 61.300 -0.120 0.000 1.088 334 I CB 2.109 39.973 38.000 -0.228 0.000 1.267 334 I HN 0.282 nan 8.210 nan 0.000 0.430 335 L N 7.840 128.992 121.223 -0.118 0.000 2.305 335 L HA 0.550 4.892 4.340 0.003 0.000 0.284 335 L C -1.308 175.518 176.870 -0.074 0.000 1.013 335 L CA -0.158 54.633 54.840 -0.082 0.000 0.819 335 L CB 1.214 43.230 42.059 -0.072 0.000 1.227 335 L HN 0.426 nan 8.230 nan 0.000 0.417 336 L N 5.193 126.384 121.223 -0.054 0.000 2.295 336 L HA 0.506 4.847 4.340 0.003 0.000 0.281 336 L C 0.022 176.792 176.870 -0.167 0.000 1.018 336 L CA -0.212 54.599 54.840 -0.048 0.000 0.841 336 L CB 1.360 43.465 42.059 0.075 0.000 1.218 336 L HN 0.644 nan 8.230 nan 0.000 0.424 337 T N 2.736 117.101 114.554 -0.314 0.000 2.863 337 T HA 0.767 5.119 4.350 0.003 0.000 0.285 337 T C -0.828 173.698 174.700 -0.290 0.000 1.009 337 T CA -0.186 61.841 62.100 -0.122 0.000 0.989 337 T CB 0.849 69.783 68.868 0.109 0.000 1.004 337 T HN 0.214 nan 8.240 nan 0.000 0.455 338 F N 1.220 121.342 119.950 0.286 0.000 2.640 338 F HA 0.776 5.304 4.527 0.002 0.000 0.324 338 F C 0.300 175.930 175.800 -0.283 0.000 1.077 338 F CA -0.989 57.050 58.000 0.065 0.000 0.965 338 F CB 2.361 41.357 39.000 -0.008 0.000 1.351 338 F HN 0.496 nan 8.300 nan 0.000 0.487 339 S N -0.696 114.781 115.700 -0.372 0.000 2.566 339 S HA 0.481 4.952 4.470 0.003 0.000 0.273 339 S C -0.710 173.740 174.600 -0.249 0.000 1.157 339 S CA -0.500 57.374 58.200 -0.544 0.000 0.938 339 S CB 1.180 63.536 63.200 -1.407 0.000 1.087 339 S HN 0.774 nan 8.310 nan 0.000 0.474 340 C N 2.571 121.832 119.300 -0.064 0.000 3.559 340 C HA 0.343 4.804 4.460 0.003 0.000 0.314 340 C C 1.048 176.106 174.990 0.114 0.000 1.419 340 C CA 0.022 59.091 59.018 0.085 0.000 1.775 340 C CB -1.107 26.742 27.740 0.183 0.000 2.430 340 C HN 0.913 nan 8.230 nan 0.000 0.686 341 S N 1.147 116.880 115.700 0.056 0.000 2.549 341 S HA 0.347 4.819 4.470 0.003 0.000 0.286 341 S C 1.064 175.699 174.600 0.059 0.000 1.314 341 S CA 0.514 58.760 58.200 0.076 0.000 1.062 341 S CB 1.041 64.317 63.200 0.126 0.000 0.865 341 S HN 0.567 nan 8.310 nan 0.000 0.498 342 G N 2.311 111.157 108.800 0.076 0.000 3.155 342 G HA2 0.290 4.252 3.960 0.003 0.000 0.213 342 G HA3 0.290 4.252 3.960 0.003 0.000 0.213 342 G C 0.156 175.094 174.900 0.063 0.000 1.196 342 G CA -0.235 44.910 45.100 0.075 0.000 0.846 342 G HN 0.522 nan 8.290 nan 0.000 0.516 346 S N -0.163 115.571 115.700 0.057 0.000 2.368 346 S HA -0.124 4.348 4.470 0.003 0.000 0.225 346 S C 1.366 176.077 174.600 0.185 0.000 1.030 346 S CA 2.228 60.506 58.200 0.131 0.000 0.999 346 S CB -1.036 62.201 63.200 0.062 0.000 0.844 346 S HN 0.665 nan 8.310 nan 0.000 0.459 347 D N 0.904 121.355 120.400 0.084 0.000 2.144 347 D HA -0.073 4.569 4.640 0.003 0.000 0.199 347 D C 1.894 178.212 176.300 0.031 0.000 0.984 347 D CA 0.803 54.822 54.000 0.030 0.000 0.834 347 D CB -0.410 40.394 40.800 0.008 0.000 0.955 347 D HN 0.363 nan 8.370 nan 0.000 0.465 348 L N 0.261 121.524 121.223 0.067 0.000 2.056 348 L HA -0.090 4.252 4.340 0.003 0.000 0.207 348 L C 2.015 178.957 176.870 0.120 0.000 1.078 348 L CA 1.295 56.179 54.840 0.073 0.000 0.749 348 L CB -0.860 41.243 42.059 0.074 0.000 0.901 348 L HN -0.119 nan 8.230 nan 0.000 0.433 349 F N 0.488 120.423 119.950 -0.025 0.000 2.171 349 F HA -0.220 4.308 4.527 0.003 0.000 0.300 349 F C 2.453 178.235 175.800 -0.029 0.000 1.090 349 F CA 1.806 59.787 58.000 -0.031 0.000 1.293 349 F CB -0.492 38.512 39.000 0.005 0.000 1.013 349 F HN 0.291 nan 8.300 nan 0.000 0.486 350 Q N 0.053 119.781 119.800 -0.121 0.000 2.084 350 Q HA -0.225 4.116 4.340 0.003 0.000 0.202 350 Q C 2.219 178.086 176.000 -0.223 0.000 0.978 350 Q CA 1.813 57.327 55.803 -0.482 0.000 0.844 350 Q CB -0.304 28.072 28.738 -0.603 0.000 0.898 350 Q HN 0.421 nan 8.270 nan 0.000 0.426 351 K N 0.581 120.916 120.400 -0.108 0.000 2.032 351 K HA -0.144 4.178 4.320 0.003 0.000 0.209 351 K C 2.086 178.662 176.600 -0.038 0.000 1.048 351 K CA 1.259 57.517 56.287 -0.048 0.000 0.927 351 K CB -0.174 32.318 32.500 -0.013 0.000 0.712 351 K HN 0.202 nan 8.250 nan 0.000 0.441 352 I N 0.983 121.531 120.570 -0.037 0.000 2.179 352 I HA -0.297 3.874 4.170 0.003 0.000 0.242 352 I C 2.260 178.339 176.117 -0.065 0.000 1.088 352 I CA 1.331 62.624 61.300 -0.013 0.000 1.357 352 I CB -0.357 37.676 38.000 0.056 0.000 1.051 352 I HN 0.125 nan 8.210 nan 0.000 0.409 353 I N 0.914 121.380 120.570 -0.173 0.000 2.286 353 I HA -0.286 3.886 4.170 0.003 0.000 0.248 353 I C 2.816 178.875 176.117 -0.098 0.000 1.115 353 I CA 1.324 62.529 61.300 -0.159 0.000 1.392 353 I CB -0.501 37.383 38.000 -0.194 0.000 1.065 353 I HN 0.198 nan 8.210 nan 0.000 0.418 354 A N 0.437 123.227 122.820 -0.050 0.000 1.902 354 A HA -0.222 4.100 4.320 0.003 0.000 0.217 354 A C 1.995 179.546 177.584 -0.055 0.000 1.181 354 A CA 1.905 53.908 52.037 -0.058 0.000 0.623 354 A CB -0.512 18.483 19.000 -0.010 0.000 0.818 354 A HN 0.363 nan 8.150 nan 0.000 0.443 355 D N 0.061 120.441 120.400 -0.034 0.000 2.117 355 D HA -0.029 4.613 4.640 0.003 0.000 0.198 355 D C 2.268 178.559 176.300 -0.016 0.000 0.982 355 D CA 1.368 55.358 54.000 -0.017 0.000 0.828 355 D CB -0.353 40.449 40.800 0.003 0.000 0.967 355 D HN 0.423 nan 8.370 nan 0.000 0.464 356 A N 1.474 124.283 122.820 -0.018 0.000 1.902 356 A HA -0.095 4.227 4.320 0.003 0.000 0.217 356 A C 2.368 179.934 177.584 -0.031 0.000 1.181 356 A CA 2.205 54.237 52.037 -0.008 0.000 0.623 356 A CB -0.669 18.328 19.000 -0.005 0.000 0.818 356 A HN 0.238 nan 8.150 nan 0.000 0.443 357 A N 0.578 123.359 122.820 -0.067 0.000 1.883 357 A HA -0.106 4.215 4.320 0.003 0.000 0.217 357 A C 2.119 179.666 177.584 -0.061 0.000 1.186 357 A CA 1.930 53.915 52.037 -0.086 0.000 0.624 357 A CB -0.856 18.059 19.000 -0.141 0.000 0.822 357 A HN 1.136 nan 8.150 nan 0.000 0.444 358 I N -1.701 118.839 120.570 -0.050 0.000 2.226 358 I HA -0.166 4.006 4.170 0.003 0.000 0.245 358 I C 1.330 177.433 176.117 -0.022 0.000 1.100 358 I CA 2.356 63.635 61.300 -0.036 0.000 1.374 358 I CB -0.635 37.347 38.000 -0.029 0.000 1.057 358 I HN 0.086 nan 8.210 nan 0.000 0.413 359 D N 1.476 121.868 120.400 -0.013 0.000 2.219 359 D HA -0.042 4.599 4.640 0.003 0.000 0.205 359 D C 2.283 178.582 176.300 -0.001 0.000 0.970 359 D CA 1.612 55.611 54.000 -0.002 0.000 0.851 359 D CB -0.087 40.719 40.800 0.010 0.000 0.943 359 D HN 0.581 nan 8.370 nan 0.000 0.488 360 A N 0.022 122.837 122.820 -0.008 0.000 2.067 360 A HA 0.294 4.616 4.320 0.003 0.000 0.217 360 A C 1.746 179.322 177.584 -0.013 0.000 1.156 360 A CA 1.297 53.330 52.037 -0.007 0.000 0.683 360 A CB -0.249 18.743 19.000 -0.014 0.000 0.808 360 A HN 0.261 nan 8.150 nan 0.000 0.455 361 G N -1.004 107.783 108.800 -0.020 0.000 2.171 361 G HA2 -0.202 3.760 3.960 0.003 0.000 0.238 361 G HA3 -0.202 3.760 3.960 0.003 0.000 0.238 361 G C -0.022 174.860 174.900 -0.031 0.000 1.039 361 G CA 0.283 45.370 45.100 -0.022 0.000 0.759 361 G HN 0.722 nan 8.290 nan 0.000 0.501 362 R N -0.628 119.846 120.500 -0.044 0.000 2.680 362 R HA 0.475 4.817 4.340 0.003 0.000 0.269 362 R C -1.503 174.749 176.300 -0.080 0.000 1.026 362 R CA -1.126 54.940 56.100 -0.056 0.000 0.889 362 R CB 1.337 31.605 30.300 -0.054 0.000 1.241 362 R HN 0.116 nan 8.270 nan 0.000 0.463 363 D N 1.468 121.814 120.400 -0.089 0.000 2.229 363 D HA 0.432 5.074 4.640 0.003 0.000 0.249 363 D C -0.454 175.749 176.300 -0.161 0.000 1.027 363 D CA -0.307 53.621 54.000 -0.120 0.000 0.923 363 D CB 2.194 42.933 40.800 -0.100 0.000 1.174 363 D HN 0.256 nan 8.370 nan 0.000 0.443 364 V N -1.262 118.508 119.914 -0.241 0.000 2.876 364 V HA 0.543 4.665 4.120 0.003 0.000 0.312 364 V C -0.885 174.955 176.094 -0.424 0.000 1.085 364 V CA -0.953 61.151 62.300 -0.326 0.000 0.945 364 V CB 2.004 33.579 31.823 -0.412 0.000 1.017 364 V HN 0.357 nan 8.190 nan 0.000 0.428 365 Q N 2.538 122.121 119.800 -0.363 0.000 2.293 365 Q HA 0.606 4.948 4.340 0.003 0.000 0.261 365 Q C -1.628 174.165 176.000 -0.345 0.000 0.960 365 Q CA -0.448 55.173 55.803 -0.304 0.000 0.882 365 Q CB 2.511 31.165 28.738 -0.139 0.000 1.275 365 Q HN 0.741 nan 8.270 nan 0.000 0.445 366 F N 3.226 123.097 119.950 -0.131 0.000 2.421 366 F HA 0.194 4.723 4.527 0.002 0.000 0.358 366 F C 1.123 176.885 175.800 -0.064 0.000 1.115 366 F CA -0.551 57.368 58.000 -0.136 0.000 1.160 366 F CB 0.420 39.285 39.000 -0.225 0.000 1.123 366 F HN 0.525 nan 8.300 nan 0.000 0.508 367 I N -1.158 119.489 120.570 0.129 0.000 4.181 367 I HA 0.411 4.583 4.170 0.003 0.000 0.331 367 I C -0.080 176.085 176.117 0.081 0.000 1.312 367 I CA 0.057 61.413 61.300 0.092 0.000 1.146 367 I CB 0.660 38.711 38.000 0.085 0.000 1.074 367 I HN 0.506 nan 8.210 nan 0.000 0.402 368 E N 1.448 121.672 120.200 0.040 0.000 2.380 368 E HA 0.339 4.691 4.350 0.003 0.000 0.281 368 E C -1.645 174.762 176.600 -0.323 0.000 0.999 368 E CA -0.627 55.699 56.400 -0.123 0.000 0.800 368 E CB 2.091 31.720 29.700 -0.118 0.000 1.228 368 E HN 0.269 nan 8.360 nan 0.000 0.436 369 Q N 3.351 122.892 119.800 -0.432 0.000 2.337 369 Q HA 0.479 4.821 4.340 0.003 0.000 0.270 369 Q C -1.685 173.951 176.000 -0.606 0.000 1.043 369 Q CA -0.654 54.799 55.803 -0.584 0.000 0.794 369 Q CB 0.983 29.539 28.738 -0.303 0.000 1.281 369 Q HN 0.354 nan 8.270 nan 0.000 0.446 370 F N 1.896 121.729 119.950 -0.196 0.000 2.497 370 F HA 0.674 5.202 4.527 0.002 0.000 0.331 370 F C 0.272 176.023 175.800 -0.082 0.000 1.060 370 F CA -0.670 57.314 58.000 -0.028 0.000 0.989 370 F CB 1.423 40.540 39.000 0.194 0.000 1.245 370 F HN 0.608 nan 8.300 nan 0.000 0.486 371 R N -0.051 120.560 120.500 0.186 0.000 2.716 371 R HA 0.391 4.733 4.340 0.003 0.000 0.271 371 R C -1.589 174.701 176.300 -0.015 0.000 1.028 371 R CA -1.296 54.815 56.100 0.019 0.000 0.883 371 R CB 1.290 31.578 30.300 -0.021 0.000 1.250 371 R HN 0.701 nan 8.270 nan 0.000 0.465 372 Q N 1.314 121.019 119.800 -0.158 0.000 2.369 372 Q HA 0.234 4.576 4.340 0.003 0.000 0.295 372 Q C -0.120 175.853 176.000 -0.046 0.000 1.075 372 Q CA 0.267 55.936 55.803 -0.223 0.000 0.941 372 Q CB 0.279 28.781 28.738 -0.392 0.000 1.260 372 Q HN 0.626 nan 8.270 nan 0.000 0.417 373 A N 2.189 124.988 122.820 -0.035 0.000 2.475 373 A HA 0.300 4.621 4.320 0.003 0.000 0.239 373 A C 1.302 179.046 177.584 0.265 0.000 1.087 373 A CA 0.364 52.483 52.037 0.136 0.000 0.779 373 A CB -0.137 18.962 19.000 0.164 0.000 1.036 373 A HN 1.062 nan 8.150 nan 0.000 0.506 374 A N 0.429 123.423 122.820 0.290 0.000 2.131 374 A HA -0.130 4.192 4.320 0.003 0.000 0.220 374 A C 1.357 179.240 177.584 0.498 0.000 1.158 374 A CA 1.868 54.148 52.037 0.406 0.000 0.665 374 A CB -0.606 18.675 19.000 0.469 0.000 0.795 374 A HN 0.880 nan 8.150 nan 0.000 0.460 375 D N -1.543 119.076 120.400 0.365 0.000 2.349 375 D HA -0.027 4.615 4.640 0.003 0.000 0.224 375 D C -0.177 176.239 176.300 0.193 0.000 1.029 375 D CA 0.436 54.593 54.000 0.261 0.000 0.879 375 D CB -0.591 40.287 40.800 0.130 0.000 0.906 375 D HN 0.541 nan 8.370 nan 0.000 0.528 376 H N 0.963 120.173 119.070 0.233 0.000 2.429 376 H HA 0.320 4.877 4.556 0.003 0.000 0.237 376 H C -2.166 173.277 175.328 0.191 0.000 1.378 376 H CA -1.656 54.522 56.048 0.216 0.000 1.170 376 H CB 0.597 30.483 29.762 0.207 0.000 1.671 376 H HN 0.144 nan 8.280 nan 0.000 0.541 377 P HA 0.030 nan 4.420 nan 0.000 0.272 377 P C -0.298 177.084 177.300 0.136 0.000 1.240 377 P CA -0.196 63.005 63.100 0.169 0.000 0.791 377 P CB 1.885 33.644 31.700 0.098 0.000 0.978 378 V N 3.643 123.603 119.914 0.077 0.000 2.349 378 V HA 0.240 4.361 4.120 0.003 0.000 0.284 378 V C 0.722 176.833 176.094 0.029 0.000 1.014 378 V CA -0.832 61.509 62.300 0.068 0.000 0.826 378 V CB 1.112 32.949 31.823 0.023 0.000 1.009 378 V HN 0.529 nan 8.190 nan 0.000 0.431 379 I N 4.088 124.689 120.570 0.052 0.000 2.710 379 I HA 0.133 4.305 4.170 0.003 0.000 0.286 379 I C 1.759 177.875 176.117 -0.002 0.000 1.181 379 I CA 0.346 61.652 61.300 0.011 0.000 1.430 379 I CB 1.370 39.379 38.000 0.015 0.000 1.367 379 I HN 0.791 nan 8.210 nan 0.000 0.577 380 A N 4.381 127.184 122.820 -0.028 0.000 2.139 380 A HA -0.207 4.114 4.320 0.003 0.000 0.221 380 A C 1.922 179.488 177.584 -0.029 0.000 1.159 380 A CA 2.161 54.178 52.037 -0.033 0.000 0.662 380 A CB -1.046 17.930 19.000 -0.041 0.000 0.796 380 A HN 0.909 nan 8.150 nan 0.000 0.463 381 T N -5.667 108.868 114.554 -0.031 0.000 3.100 381 T HA 0.089 4.441 4.350 0.003 0.000 0.253 381 T C 0.331 174.976 174.700 -0.092 0.000 1.118 381 T CA 0.684 62.757 62.100 -0.045 0.000 1.058 381 T CB -0.214 68.615 68.868 -0.064 0.000 0.953 381 T HN 0.393 nan 8.240 nan 0.000 0.515 382 Y N 2.475 122.621 120.300 -0.258 0.000 2.511 382 Y HA 0.385 4.936 4.550 0.003 0.000 0.356 382 Y C -2.245 173.539 175.900 -0.193 0.000 1.002 382 Y CA -3.281 54.596 58.100 -0.371 0.000 1.127 382 Y CB 1.503 39.693 38.460 -0.450 0.000 1.137 382 Y HN -0.067 nan 8.280 nan 0.000 0.652 383 P HA -0.201 nan 4.420 nan 0.000 0.219 383 P C 0.482 177.567 177.300 -0.360 0.000 1.146 383 P CA 1.518 64.485 63.100 -0.223 0.000 0.808 383 P CB 0.558 32.199 31.700 -0.099 0.000 0.779 384 E N 0.036 119.881 120.200 -0.591 0.000 2.401 384 E HA -0.045 4.307 4.350 0.003 0.000 0.199 384 E C 2.257 178.472 176.600 -0.642 0.000 1.023 384 E CA 1.087 57.157 56.400 -0.549 0.000 0.859 384 E CB -1.269 28.124 29.700 -0.513 0.000 0.780 384 E HN 0.341 nan 8.360 nan 0.000 0.523 385 G N 0.638 108.873 108.800 -0.942 0.000 2.498 385 G HA2 -0.165 3.797 3.960 0.003 0.000 0.219 385 G HA3 -0.165 3.797 3.960 0.003 0.000 0.219 385 G C 0.460 175.374 174.900 0.024 0.000 1.119 385 G CA -0.091 44.802 45.100 -0.345 0.000 0.766 385 G HN 0.213 nan 8.290 nan 0.000 0.552 386 L N 1.359 122.548 121.223 -0.058 0.000 2.342 386 L HA 0.401 4.743 4.340 0.003 0.000 0.285 386 L C 0.723 177.607 176.870 0.022 0.000 1.095 386 L CA -1.036 53.786 54.840 -0.029 0.000 0.843 386 L CB 0.341 42.357 42.059 -0.071 0.000 1.201 386 L HN 0.366 nan 8.230 nan 0.000 0.445 387 Y N 3.338 123.629 120.300 -0.015 0.000 2.535 387 Y HA 0.371 4.923 4.550 0.003 0.000 0.264 387 Y C 0.188 176.071 175.900 -0.028 0.000 1.087 387 Y CA -0.650 57.443 58.100 -0.012 0.000 1.285 387 Y CB -0.217 38.257 38.460 0.024 0.000 1.200 387 Y HN 0.328 nan 8.280 nan 0.000 0.514 388 L N 3.256 124.087 121.223 -0.652 0.000 2.281 388 L HA 0.415 4.757 4.340 0.003 0.000 0.285 388 L C -1.062 175.683 176.870 -0.208 0.000 1.074 388 L CA -0.503 54.101 54.840 -0.393 0.000 0.817 388 L CB 0.481 42.219 42.059 -0.534 0.000 1.168 388 L HN 0.039 nan 8.230 nan 0.000 0.434 389 K N 4.012 124.320 120.400 -0.153 0.000 2.318 389 K HA 0.860 5.182 4.320 0.003 0.000 0.249 389 K C -0.449 176.113 176.600 -0.063 0.000 0.942 389 K CA -0.706 55.479 56.287 -0.169 0.000 0.808 389 K CB 2.093 34.455 32.500 -0.231 0.000 1.189 389 K HN 0.752 nan 8.250 nan 0.000 0.428 390 G N 0.924 109.636 108.800 -0.147 0.000 2.632 390 G HA2 0.670 4.631 3.960 0.003 0.000 0.292 390 G HA3 0.670 4.631 3.960 0.003 0.000 0.292 390 G C -1.906 172.692 174.900 -0.504 0.000 1.465 390 G CA -0.589 44.471 45.100 -0.066 0.000 0.824 390 G HN 0.212 nan 8.290 nan 0.000 0.509 391 F N -0.107 119.818 119.950 -0.043 0.000 2.613 391 F HA 0.761 5.289 4.527 0.003 0.000 0.310 391 F C 0.301 176.044 175.800 -0.096 0.000 1.085 391 F CA -0.758 57.142 58.000 -0.166 0.000 0.945 391 F CB 2.723 41.687 39.000 -0.060 0.000 1.298 391 F HN 0.749 nan 8.300 nan 0.000 0.455 392 A N 1.456 124.307 122.820 0.052 0.000 2.258 392 A HA 0.708 5.030 4.320 0.003 0.000 0.316 392 A C -1.271 176.331 177.584 0.030 0.000 1.279 392 A CA -0.457 51.602 52.037 0.038 0.000 0.876 392 A CB 0.090 19.079 19.000 -0.019 0.000 1.170 392 A HN 0.799 nan 8.150 nan 0.000 0.520 393 C N 2.033 121.302 119.300 -0.052 0.000 2.379 393 C HA 0.726 5.188 4.460 0.003 0.000 0.323 393 C C 0.430 175.315 174.990 -0.176 0.000 1.262 393 C CA -0.767 58.156 59.018 -0.158 0.000 1.581 393 C CB 0.794 28.387 27.740 -0.245 0.000 2.221 393 C HN 0.963 nan 8.230 nan 0.000 0.497 394 R N 2.286 122.680 120.500 -0.177 0.000 2.294 394 R HA 0.666 5.007 4.340 0.003 0.000 0.319 394 R C -0.381 175.836 176.300 -0.139 0.000 0.984 394 R CA -0.214 55.809 56.100 -0.129 0.000 0.861 394 R CB 0.823 31.076 30.300 -0.078 0.000 1.104 394 R HN 0.685 nan 8.270 nan 0.000 0.451 395 V N 0.000 119.851 119.914 -0.105 0.000 2.409 395 V HA 0.000 4.122 4.120 0.003 0.000 0.244 395 V CA 0.000 62.242 62.300 -0.096 0.000 1.235 395 V CB 0.000 31.782 31.823 -0.069 0.000 1.184 395 V HN 0.000 nan 8.190 nan 0.000 0.556