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 1xh4_1_A DATA FIRST_RESID 14 DATA SEQUENCE SVKEFLAKAK EDFLKKWENP AQNTAHLDQF ERIKTLGTGS FGRVMLVKHM DATA SEQUENCE ETGNHYAMKI LDKQKVVKLK QIEHTLNEKR ILQAVNFPFL VKLEFSFKDN DATA SEQUENCE SNLYMVMEYV PGGEMFSHLR RIGRFXEPHA RFYAAQIVLT FEYLHSLDLI DATA SEQUENCE YRDLKPENLL IDQQGYIQVT DFGFAKRVKG RTWXLCGTPE YLAPEIILSK DATA SEQUENCE GYNKAVDWWA LGVLIYEMAA GYPPFFADQP IQIYEKIVSG KVRFPSHFSS DATA SEQUENCE DLKDLLRNLL QVDLTKRFGN LKNGVNDIKN HKWFATTDWI AIYQRKVEAP DATA SEQUENCE FIPKFKGPGD TSNFDDYEEE EIRVXINEKC GKEFSEF 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 14 S HA 0.000 nan 4.470 nan 0.000 0.327 14 S C 0.000 174.633 174.600 0.055 0.000 1.055 14 S CA 0.000 58.222 58.200 0.037 0.000 1.107 14 S CB 0.000 63.211 63.200 0.018 0.000 0.593 15 V N 3.155 123.088 119.914 0.032 0.000 2.261 15 V HA -0.031 4.106 4.120 0.027 0.000 0.246 15 V C 3.175 179.334 176.094 0.108 0.000 1.047 15 V CA 2.880 65.214 62.300 0.057 0.000 1.015 15 V CB -1.218 30.611 31.823 0.010 0.000 0.642 15 V HN 0.727 nan 8.190 nan 0.000 0.446 16 K N 0.007 120.441 120.400 0.056 0.000 2.113 16 K HA -0.262 4.074 4.320 0.027 0.000 0.208 16 K C 2.132 178.760 176.600 0.047 0.000 1.047 16 K CA 2.412 58.723 56.287 0.041 0.000 0.928 16 K CB -1.372 31.139 32.500 0.018 0.000 0.716 16 K HN 0.741 nan 8.250 nan 0.000 0.446 17 E N -0.132 120.107 120.200 0.065 0.000 2.107 17 E HA 0.020 4.387 4.350 0.027 0.000 0.191 17 E C 1.826 178.482 176.600 0.094 0.000 0.982 17 E CA 1.212 57.651 56.400 0.065 0.000 0.809 17 E CB -0.715 29.023 29.700 0.063 0.000 0.756 17 E HN 0.768 nan 8.360 nan 0.000 0.459 18 F N 1.001 120.951 119.950 -0.000 0.000 2.134 18 F HA -0.010 4.532 4.527 0.026 0.000 0.299 18 F C 2.113 177.938 175.800 0.043 0.000 1.097 18 F CA 1.550 59.559 58.000 0.014 0.000 1.264 18 F CB -0.086 38.896 39.000 -0.030 0.000 1.001 18 F HN 0.140 nan 8.300 nan 0.000 0.479 19 L N -0.062 121.094 121.223 -0.112 0.000 2.109 19 L HA -0.103 4.253 4.340 0.027 0.000 0.207 19 L C 2.804 179.568 176.870 -0.177 0.000 1.086 19 L CA 0.983 55.700 54.840 -0.204 0.000 0.760 19 L CB -1.223 40.806 42.059 -0.050 0.000 0.910 19 L HN 0.263 nan 8.230 nan 0.000 0.437 20 A N -0.078 122.685 122.820 -0.096 0.000 1.930 20 A HA -0.197 4.140 4.320 0.027 0.000 0.217 20 A C 2.530 180.071 177.584 -0.072 0.000 1.175 20 A CA 1.867 53.863 52.037 -0.068 0.000 0.627 20 A CB -0.399 18.583 19.000 -0.030 0.000 0.815 20 A HN 0.193 nan 8.150 nan 0.000 0.443 21 K N -0.430 119.920 120.400 -0.084 0.000 2.025 21 K HA 0.033 4.370 4.320 0.027 0.000 0.207 21 K C 2.329 178.875 176.600 -0.090 0.000 1.049 21 K CA 1.438 57.686 56.287 -0.065 0.000 0.933 21 K CB -0.935 31.545 32.500 -0.033 0.000 0.714 21 K HN 0.711 nan 8.250 nan 0.000 0.438 22 A N 0.380 123.072 122.820 -0.213 0.000 2.019 22 A HA -0.101 4.235 4.320 0.027 0.000 0.219 22 A C 2.169 179.719 177.584 -0.057 0.000 1.164 22 A CA 2.094 54.045 52.037 -0.143 0.000 0.644 22 A CB -0.493 18.341 19.000 -0.277 0.000 0.805 22 A HN 0.565 nan 8.150 nan 0.000 0.449 23 K N 0.038 120.375 120.400 -0.104 0.000 2.057 23 K HA -0.138 4.199 4.320 0.027 0.000 0.206 23 K C 1.853 178.483 176.600 0.051 0.000 1.050 23 K CA 1.514 57.774 56.287 -0.045 0.000 0.935 23 K CB -0.155 32.294 32.500 -0.085 0.000 0.715 23 K HN 0.610 nan 8.250 nan 0.000 0.439 24 E N 0.494 120.707 120.200 0.022 0.000 2.110 24 E HA -0.191 4.176 4.350 0.027 0.000 0.193 24 E C 1.573 178.210 176.600 0.061 0.000 0.988 24 E CA 1.240 57.662 56.400 0.037 0.000 0.804 24 E CB -0.067 29.646 29.700 0.021 0.000 0.745 24 E HN 0.381 nan 8.360 nan 0.000 0.458 25 D N 0.313 120.756 120.400 0.072 0.000 2.144 25 D HA -0.131 4.525 4.640 0.027 0.000 0.200 25 D C 1.644 178.024 176.300 0.134 0.000 0.978 25 D CA 0.671 54.725 54.000 0.089 0.000 0.833 25 D CB -0.261 40.597 40.800 0.097 0.000 0.961 25 D HN 0.114 nan 8.370 nan 0.000 0.470 26 F N 1.258 121.218 119.950 0.017 0.000 2.128 26 F HA -0.043 4.501 4.527 0.029 0.000 0.295 26 F C 2.054 177.904 175.800 0.083 0.000 1.100 26 F CA 0.979 59.000 58.000 0.034 0.000 1.260 26 F CB -0.291 38.678 39.000 -0.051 0.000 1.009 26 F HN -0.153 nan 8.300 nan 0.000 0.476 27 L N 0.017 121.251 121.223 0.018 0.000 2.141 27 L HA -0.213 4.143 4.340 0.027 0.000 0.209 27 L C 2.564 179.419 176.870 -0.026 0.000 1.094 27 L CA 1.229 56.047 54.840 -0.037 0.000 0.763 27 L CB -0.892 41.211 42.059 0.073 0.000 0.908 27 L HN -0.056 nan 8.230 nan 0.000 0.437 28 K N 0.239 120.630 120.400 -0.014 0.000 2.032 28 K HA -0.189 4.147 4.320 0.027 0.000 0.209 28 K C 2.093 178.662 176.600 -0.051 0.000 1.048 28 K CA 1.546 57.824 56.287 -0.016 0.000 0.927 28 K CB -0.344 32.156 32.500 0.000 0.000 0.712 28 K HN 0.428 nan 8.250 nan 0.000 0.441 29 K N -0.879 119.477 120.400 -0.074 0.000 2.103 29 K HA -0.055 4.282 4.320 0.027 0.000 0.204 29 K C 2.054 178.564 176.600 -0.151 0.000 1.052 29 K CA 1.320 57.551 56.287 -0.094 0.000 0.945 29 K CB -0.189 32.276 32.500 -0.058 0.000 0.722 29 K HN 0.476 nan 8.250 nan 0.000 0.443 30 W N 2.378 123.388 121.300 -0.484 0.000 2.358 30 W HA -0.186 4.492 4.660 0.030 0.000 0.303 30 W C 1.009 177.365 176.519 -0.272 0.000 1.208 30 W CA 1.374 58.403 57.345 -0.525 0.000 1.274 30 W CB 0.211 29.117 29.460 -0.924 0.000 1.138 30 W HN 0.046 nan 8.180 nan 0.000 0.515 31 E N -0.076 120.025 120.200 -0.164 0.000 2.299 31 E HA -0.106 4.261 4.350 0.027 0.000 0.193 31 E C 0.047 176.532 176.600 -0.191 0.000 0.998 31 E CA 0.769 57.056 56.400 -0.190 0.000 0.851 31 E CB -0.368 29.311 29.700 -0.035 0.000 0.795 31 E HN 0.147 nan 8.360 nan 0.000 0.492 32 N N 0.685 119.288 118.700 -0.161 0.000 2.752 32 N HA 0.174 4.931 4.740 0.027 0.000 0.260 32 N C -2.901 172.534 175.510 -0.125 0.000 1.562 32 N CA -1.708 51.266 53.050 -0.126 0.000 0.788 32 N CB 0.830 39.272 38.487 -0.075 0.000 1.192 32 N HN -0.233 nan 8.380 nan 0.000 0.503 33 P HA 0.128 nan 4.420 nan 0.000 0.265 33 P C -0.554 176.684 177.300 -0.103 0.000 1.193 33 P CA -0.213 62.795 63.100 -0.154 0.000 0.765 33 P CB 0.598 32.171 31.700 -0.211 0.000 0.823 34 A N 3.889 126.662 122.820 -0.078 0.000 2.566 34 A HA 0.042 4.379 4.320 0.027 0.000 0.245 34 A C 0.153 177.706 177.584 -0.051 0.000 1.056 34 A CA 0.557 52.568 52.037 -0.044 0.000 0.757 34 A CB -0.470 18.514 19.000 -0.027 0.000 0.979 34 A HN 0.565 nan 8.150 nan 0.000 0.508 35 Q N 1.136 120.933 119.800 -0.004 0.000 2.347 35 Q HA 0.320 4.676 4.340 0.027 0.000 0.271 35 Q C -0.442 175.618 176.000 0.100 0.000 1.064 35 Q CA -0.844 54.974 55.803 0.026 0.000 0.800 35 Q CB 1.661 30.412 28.738 0.022 0.000 1.304 35 Q HN 0.940 nan 8.270 nan 0.000 0.438 36 N N 0.748 119.553 118.700 0.174 0.000 2.696 36 N HA -0.172 4.584 4.740 0.027 0.000 0.256 36 N C -0.166 175.451 175.510 0.179 0.000 1.031 36 N CA 1.246 54.427 53.050 0.219 0.000 0.730 36 N CB -0.707 37.879 38.487 0.165 0.000 0.894 36 N HN 0.714 nan 8.380 nan 0.000 0.544 37 T N -2.557 112.137 114.554 0.234 0.000 3.145 37 T HA 0.695 5.062 4.350 0.027 0.000 0.255 37 T C 0.597 175.406 174.700 0.182 0.000 1.039 37 T CA 0.336 62.575 62.100 0.231 0.000 0.928 37 T CB 0.442 69.497 68.868 0.312 0.000 1.029 37 T HN 0.658 nan 8.240 nan 0.000 0.554 38 A N 0.219 123.072 122.820 0.055 0.000 2.506 38 A HA 0.706 5.042 4.320 0.027 0.000 0.305 38 A C -1.729 175.438 177.584 -0.695 0.000 1.166 38 A CA -0.907 50.955 52.037 -0.291 0.000 0.638 38 A CB 0.968 19.754 19.000 -0.357 0.000 1.336 38 A HN 0.427 nan 8.150 nan 0.000 0.493 39 H N -0.289 118.142 119.070 -1.066 0.000 2.996 39 H HA 0.391 4.964 4.556 0.028 0.000 0.368 39 H C 0.128 174.971 175.328 -0.807 0.000 1.185 39 H CA -0.410 54.995 56.048 -1.072 0.000 1.160 39 H CB 1.839 31.325 29.762 -0.460 0.000 1.820 39 H HN 0.560 nan 8.280 nan 0.000 0.547 40 L N 1.714 122.517 121.223 -0.701 0.000 2.051 40 L HA -0.243 4.114 4.340 0.027 0.000 0.214 40 L C 1.182 178.127 176.870 0.126 0.000 1.076 40 L CA 2.611 57.383 54.840 -0.113 0.000 0.758 40 L CB -0.275 41.654 42.059 -0.217 0.000 0.890 40 L HN 0.682 nan 8.230 nan 0.000 0.433 41 D N -2.263 118.258 120.400 0.201 0.000 2.349 41 D HA -0.151 4.505 4.640 0.027 0.000 0.224 41 D C 1.670 177.907 176.300 -0.104 0.000 1.029 41 D CA 0.258 54.293 54.000 0.058 0.000 0.879 41 D CB -0.167 40.653 40.800 0.034 0.000 0.906 41 D HN 0.377 nan 8.370 nan 0.000 0.528 42 Q N -0.759 118.902 119.800 -0.231 0.000 2.482 42 Q HA 0.136 4.492 4.340 0.027 0.000 0.209 42 Q C -0.528 174.983 176.000 -0.814 0.000 0.961 42 Q CA 0.355 55.805 55.803 -0.588 0.000 0.945 42 Q CB 0.116 28.367 28.738 -0.812 0.000 1.012 42 Q HN 0.331 nan 8.270 nan 0.000 0.515 43 F N 0.077 120.000 119.950 -0.044 0.000 2.540 43 F HA 0.307 4.850 4.527 0.028 0.000 0.317 43 F C -0.024 175.778 175.800 0.003 0.000 1.104 43 F CA -1.234 56.777 58.000 0.018 0.000 0.913 43 F CB 1.505 40.557 39.000 0.086 0.000 1.170 43 F HN -0.198 nan 8.300 nan 0.000 0.450 44 E N 3.341 123.640 120.200 0.165 0.000 2.174 44 E HA 0.368 4.735 4.350 0.027 0.000 0.282 44 E C -0.769 175.908 176.600 0.128 0.000 0.992 44 E CA -0.756 55.705 56.400 0.101 0.000 0.803 44 E CB 0.828 30.553 29.700 0.042 0.000 1.090 44 E HN 0.608 nan 8.360 nan 0.000 0.396 45 R N 4.556 125.117 120.500 0.100 0.000 2.234 45 R HA 0.284 4.640 4.340 0.027 0.000 0.324 45 R C 0.631 176.964 176.300 0.056 0.000 1.054 45 R CA 0.015 56.162 56.100 0.079 0.000 0.912 45 R CB 0.844 31.186 30.300 0.069 0.000 1.030 45 R HN 0.634 nan 8.270 nan 0.000 0.455 46 I N 1.282 121.878 120.570 0.043 0.000 2.900 46 I HA 0.129 4.315 4.170 0.027 0.000 0.251 46 I C 0.365 176.495 176.117 0.021 0.000 1.102 46 I CA 0.291 61.611 61.300 0.035 0.000 1.457 46 I CB 0.311 38.334 38.000 0.038 0.000 1.285 46 I HN 0.357 nan 8.210 nan 0.000 0.459 47 K N 0.022 120.420 120.400 -0.004 0.000 2.557 47 K HA 0.316 4.653 4.320 0.027 0.000 0.261 47 K C -1.106 175.481 176.600 -0.023 0.000 0.932 47 K CA -0.413 55.874 56.287 -0.000 0.000 0.829 47 K CB 2.025 34.524 32.500 -0.002 0.000 1.358 47 K HN -0.182 nan 8.250 nan 0.000 0.430 48 T N 4.291 118.854 114.554 0.015 0.000 2.814 48 T HA 0.218 4.585 4.350 0.027 0.000 0.297 48 T C 0.917 175.614 174.700 -0.006 0.000 0.956 48 T CA -0.126 61.963 62.100 -0.018 0.000 1.123 48 T CB 0.317 69.186 68.868 0.001 0.000 0.902 48 T HN 0.465 nan 8.240 nan 0.000 0.528 49 L N 2.442 123.587 121.223 -0.130 0.000 2.554 49 L HA 0.430 4.786 4.340 0.027 0.000 0.225 49 L C 1.263 178.106 176.870 -0.045 0.000 1.104 49 L CA -0.209 54.545 54.840 -0.144 0.000 0.866 49 L CB 0.125 41.949 42.059 -0.391 0.000 1.047 49 L HN 0.784 nan 8.230 nan 0.000 0.468 50 G N -0.495 108.038 108.800 -0.444 0.000 2.355 50 G HA2 0.422 4.398 3.960 0.027 0.000 0.296 50 G HA3 0.422 4.398 3.960 0.027 0.000 0.296 50 G C -1.132 173.422 174.900 -0.577 0.000 1.507 50 G CA -0.164 44.582 45.100 -0.589 0.000 0.823 50 G HN -0.121 nan 8.290 nan 0.000 0.569 51 T N -1.943 112.330 114.554 -0.468 0.000 2.901 51 T HA 0.960 5.326 4.350 0.027 0.000 0.293 51 T C 0.281 174.894 174.700 -0.145 0.000 1.084 51 T CA -0.105 61.836 62.100 -0.264 0.000 1.008 51 T CB 2.153 70.900 68.868 -0.203 0.000 1.170 51 T HN 2.069 nan 8.240 nan 0.000 0.509 52 G N -0.331 108.391 108.800 -0.130 0.000 2.721 52 G HA2 0.491 4.468 3.960 0.027 0.000 0.296 52 G HA3 0.491 4.468 3.960 0.027 0.000 0.296 52 G C 0.515 175.285 174.900 -0.218 0.000 1.383 52 G CA -0.249 44.758 45.100 -0.155 0.000 0.788 52 G HN 0.636 nan 8.290 nan 0.000 0.500 53 S N -0.530 114.934 115.700 -0.392 0.000 2.387 53 S HA -0.114 4.372 4.470 0.027 0.000 0.230 53 S C 1.363 175.735 174.600 -0.381 0.000 1.035 53 S CA 1.847 59.741 58.200 -0.510 0.000 1.014 53 S CB -0.319 62.339 63.200 -0.902 0.000 0.836 53 S HN 0.412 nan 8.310 nan 0.000 0.466 54 F N 0.601 120.526 119.950 -0.041 0.000 2.653 54 F HA 0.548 5.091 4.527 0.027 0.000 0.304 54 F C 1.368 177.111 175.800 -0.095 0.000 1.092 54 F CA -0.253 57.705 58.000 -0.069 0.000 1.279 54 F CB 0.026 38.973 39.000 -0.088 0.000 1.044 54 F HN 0.309 nan 8.300 nan 0.000 0.564 55 G N 0.747 109.558 108.800 0.020 0.000 2.530 55 G HA2 0.355 4.331 3.960 0.027 0.000 0.081 55 G HA3 0.355 4.331 3.960 0.027 0.000 0.081 55 G C -1.161 173.701 174.900 -0.064 0.000 1.062 55 G CA -0.539 44.547 45.100 -0.024 0.000 1.108 55 G HN 0.228 nan 8.290 nan 0.000 0.466 56 R N -1.282 119.176 120.500 -0.070 0.000 2.709 56 R HA 0.632 4.988 4.340 0.027 0.000 0.270 56 R C -2.117 174.137 176.300 -0.076 0.000 1.038 56 R CA -0.724 55.315 56.100 -0.103 0.000 0.872 56 R CB 1.342 31.578 30.300 -0.106 0.000 1.259 56 R HN 0.755 nan 8.270 nan 0.000 0.473 57 V N 2.803 122.662 119.914 -0.091 0.000 2.417 57 V HA 0.502 4.639 4.120 0.027 0.000 0.291 57 V C -0.004 176.048 176.094 -0.070 0.000 1.024 57 V CA -0.559 61.714 62.300 -0.046 0.000 0.861 57 V CB 1.544 33.364 31.823 -0.005 0.000 0.985 57 V HN 0.621 nan 8.190 nan 0.000 0.436 58 M N 4.867 124.441 119.600 -0.043 0.000 2.465 58 M HA 0.487 4.984 4.480 0.027 0.000 0.316 58 M C -0.625 175.633 176.300 -0.070 0.000 1.121 58 M CA -0.705 54.560 55.300 -0.058 0.000 0.934 58 M CB 2.381 34.967 32.600 -0.022 0.000 1.692 58 M HN 0.405 nan 8.290 nan 0.000 0.444 59 L N 4.365 125.500 121.223 -0.148 0.000 2.513 59 L HA 0.242 4.598 4.340 0.027 0.000 0.272 59 L C -0.598 176.241 176.870 -0.051 0.000 1.187 59 L CA -0.012 54.697 54.840 -0.218 0.000 0.895 59 L CB 0.346 42.197 42.059 -0.346 0.000 1.147 59 L HN 0.640 nan 8.230 nan 0.000 0.483 60 V N 2.281 122.216 119.914 0.036 0.000 3.074 60 V HA 0.590 4.727 4.120 0.027 0.000 0.314 60 V C -0.700 175.502 176.094 0.181 0.000 1.117 60 V CA -1.201 61.185 62.300 0.143 0.000 1.014 60 V CB 2.006 33.943 31.823 0.190 0.000 1.057 60 V HN 0.755 nan 8.190 nan 0.000 0.438 61 K N 1.121 121.613 120.400 0.154 0.000 2.394 61 K HA 0.414 4.750 4.320 0.027 0.000 0.260 61 K C -0.632 176.085 176.600 0.195 0.000 0.967 61 K CA -0.640 55.646 56.287 -0.003 0.000 0.855 61 K CB 0.627 33.009 32.500 -0.196 0.000 1.101 61 K HN 1.021 nan 8.250 nan 0.000 0.433 62 H N 4.884 124.083 119.070 0.215 0.000 3.191 62 H HA -0.004 4.569 4.556 0.028 0.000 0.261 62 H C 0.820 176.087 175.328 -0.101 0.000 1.013 62 H CA 0.733 56.802 56.048 0.035 0.000 1.457 62 H CB 0.422 30.393 29.762 0.347 0.000 1.535 62 H HN 0.721 nan 8.280 nan 0.000 0.518 63 M N 3.091 122.435 119.600 -0.427 0.000 2.296 63 M HA -0.131 4.366 4.480 0.027 0.000 0.265 63 M C 1.920 178.022 176.300 -0.329 0.000 1.064 63 M CA 1.287 56.401 55.300 -0.311 0.000 1.109 63 M CB 0.103 32.539 32.600 -0.274 0.000 1.396 63 M HN 0.701 nan 8.290 nan 0.000 0.430 64 E N -0.625 119.250 120.200 -0.542 0.000 2.216 64 E HA -0.094 4.272 4.350 0.027 0.000 0.192 64 E C 1.658 178.176 176.600 -0.137 0.000 0.988 64 E CA 1.846 58.046 56.400 -0.333 0.000 0.834 64 E CB -0.661 28.834 29.700 -0.342 0.000 0.772 64 E HN 0.564 nan 8.360 nan 0.000 0.479 65 T N -3.576 110.952 114.554 -0.044 0.000 2.990 65 T HA 0.387 4.753 4.350 0.027 0.000 0.250 65 T C 1.564 176.299 174.700 0.059 0.000 1.041 65 T CA 0.492 62.657 62.100 0.108 0.000 1.010 65 T CB 0.422 69.474 68.868 0.306 0.000 1.003 65 T HN 0.313 nan 8.240 nan 0.000 0.499 66 G N 2.071 110.874 108.800 0.004 0.000 2.155 66 G HA2 -0.249 3.728 3.960 0.027 0.000 0.257 66 G HA3 -0.249 3.728 3.960 0.027 0.000 0.257 66 G C -0.159 174.701 174.900 -0.065 0.000 0.983 66 G CA -0.096 44.980 45.100 -0.041 0.000 0.676 66 G HN 0.601 nan 8.290 nan 0.000 0.528 67 N N 0.982 119.691 118.700 0.014 0.000 2.520 67 N HA 0.289 5.046 4.740 0.027 0.000 0.273 67 N C 0.221 175.571 175.510 -0.266 0.000 1.155 67 N CA 0.019 53.014 53.050 -0.091 0.000 0.967 67 N CB 0.311 38.742 38.487 -0.094 0.000 1.092 67 N HN 0.370 nan 8.380 nan 0.000 0.457 68 H N 1.976 120.939 119.070 -0.179 0.000 2.548 68 H HA 0.234 4.807 4.556 0.027 0.000 0.331 68 H C -0.464 174.652 175.328 -0.354 0.000 1.093 68 H CA 0.377 56.337 56.048 -0.147 0.000 1.367 68 H CB 0.710 30.450 29.762 -0.037 0.000 1.455 68 H HN 0.466 nan 8.280 nan 0.000 0.519 69 Y N -0.519 119.949 120.300 0.281 0.000 2.638 69 Y HA 0.469 5.036 4.550 0.027 0.000 0.339 69 Y C -0.234 175.756 175.900 0.149 0.000 1.084 69 Y CA -1.138 57.114 58.100 0.253 0.000 1.068 69 Y CB 1.476 40.084 38.460 0.246 0.000 1.294 69 Y HN 0.672 nan 8.280 nan 0.000 0.480 70 A N 2.246 125.283 122.820 0.362 0.000 2.287 70 A HA 0.674 5.011 4.320 0.027 0.000 0.317 70 A C -0.932 176.731 177.584 0.132 0.000 1.220 70 A CA -0.620 51.539 52.037 0.203 0.000 0.835 70 A CB 0.372 19.526 19.000 0.257 0.000 1.180 70 A HN 0.752 nan 8.150 nan 0.000 0.500 71 M N 3.704 123.335 119.600 0.051 0.000 2.167 71 M HA 0.377 4.873 4.480 0.027 0.000 0.333 71 M C -0.511 175.796 176.300 0.011 0.000 1.030 71 M CA -0.414 54.883 55.300 -0.005 0.000 0.963 71 M CB 0.883 33.430 32.600 -0.088 0.000 1.589 71 M HN 0.668 nan 8.290 nan 0.000 0.431 72 K N 5.442 125.853 120.400 0.018 0.000 2.258 72 K HA 0.487 4.824 4.320 0.027 0.000 0.284 72 K C -1.494 175.085 176.600 -0.035 0.000 1.051 72 K CA -0.281 56.009 56.287 0.006 0.000 0.923 72 K CB 0.682 33.203 32.500 0.035 0.000 1.046 72 K HN 0.736 nan 8.250 nan 0.000 0.474 73 I N 5.918 126.449 120.570 -0.064 0.000 2.406 73 I HA 0.300 4.486 4.170 0.027 0.000 0.290 73 I C -0.801 175.195 176.117 -0.202 0.000 0.999 73 I CA -0.630 60.568 61.300 -0.170 0.000 1.124 73 I CB 1.406 39.375 38.000 -0.051 0.000 1.289 73 I HN 0.381 nan 8.210 nan 0.000 0.441 74 L N 5.201 126.217 121.223 -0.345 0.000 2.381 74 L HA 0.421 4.778 4.340 0.027 0.000 0.274 74 L C -0.510 176.146 176.870 -0.358 0.000 0.988 74 L CA -0.719 53.972 54.840 -0.247 0.000 0.824 74 L CB 1.864 43.791 42.059 -0.221 0.000 1.263 74 L HN 0.524 nan 8.230 nan 0.000 0.410 75 D N 3.397 123.668 120.400 -0.214 0.000 2.344 75 D HA 0.054 4.710 4.640 0.027 0.000 0.253 75 D C 0.846 176.939 176.300 -0.345 0.000 1.255 75 D CA 0.049 53.905 54.000 -0.240 0.000 0.894 75 D CB 1.168 41.904 40.800 -0.106 0.000 1.067 75 D HN 0.477 nan 8.370 nan 0.000 0.492 76 K N 2.529 122.642 120.400 -0.479 0.000 2.113 76 K HA -0.224 4.112 4.320 0.027 0.000 0.208 76 K C 1.887 178.314 176.600 -0.288 0.000 1.047 76 K CA 1.354 57.282 56.287 -0.598 0.000 0.928 76 K CB 0.158 32.205 32.500 -0.755 0.000 0.716 76 K HN 0.530 nan 8.250 nan 0.000 0.446 77 Q N 0.724 120.411 119.800 -0.188 0.000 2.124 77 Q HA -0.138 4.218 4.340 0.027 0.000 0.202 77 Q C 1.861 177.797 176.000 -0.107 0.000 0.977 77 Q CA 1.405 57.148 55.803 -0.101 0.000 0.850 77 Q CB 0.033 28.733 28.738 -0.065 0.000 0.901 77 Q HN 0.261 nan 8.270 nan 0.000 0.429 78 K N -0.060 120.265 120.400 -0.125 0.000 2.097 78 K HA -0.117 4.220 4.320 0.027 0.000 0.206 78 K C 2.059 178.438 176.600 -0.367 0.000 1.049 78 K CA 1.233 57.477 56.287 -0.073 0.000 0.933 78 K CB -0.096 32.477 32.500 0.120 0.000 0.717 78 K HN 0.039 nan 8.250 nan 0.000 0.442 79 V N 1.170 120.632 119.914 -0.753 0.000 2.295 79 V HA -0.225 3.912 4.120 0.027 0.000 0.246 79 V C 2.291 178.145 176.094 -0.399 0.000 1.049 79 V CA 1.533 63.165 62.300 -1.114 0.000 1.024 79 V CB -0.302 31.124 31.823 -0.661 0.000 0.648 79 V HN 0.082 nan 8.190 nan 0.000 0.447 80 V N -0.508 119.307 119.914 -0.165 0.000 2.358 80 V HA -0.253 3.883 4.120 0.027 0.000 0.246 80 V C 2.387 178.455 176.094 -0.043 0.000 1.047 80 V CA 1.952 64.214 62.300 -0.063 0.000 1.035 80 V CB -0.692 31.124 31.823 -0.013 0.000 0.658 80 V HN 0.497 nan 8.190 nan 0.000 0.452 81 K N -0.372 120.008 120.400 -0.033 0.000 2.152 81 K HA -0.085 4.251 4.320 0.027 0.000 0.206 81 K C 1.827 178.459 176.600 0.052 0.000 1.048 81 K CA 1.224 57.518 56.287 0.013 0.000 0.933 81 K CB -0.150 32.366 32.500 0.027 0.000 0.721 81 K HN 0.351 nan 8.250 nan 0.000 0.447 82 L N 0.556 121.827 121.223 0.081 0.000 2.592 82 L HA 0.055 4.412 4.340 0.027 0.000 0.227 82 L C -0.253 176.690 176.870 0.123 0.000 1.127 82 L CA 0.192 55.130 54.840 0.165 0.000 0.884 82 L CB 0.099 42.389 42.059 0.385 0.000 1.065 82 L HN 0.164 nan 8.230 nan 0.000 0.457 83 K N 0.315 120.741 120.400 0.044 0.000 3.096 83 K HA -0.206 4.130 4.320 0.027 0.000 0.266 83 K C 0.023 176.632 176.600 0.015 0.000 1.043 83 K CA 0.195 56.489 56.287 0.012 0.000 0.758 83 K CB -1.164 31.348 32.500 0.020 0.000 1.260 83 K HN 0.326 nan 8.250 nan 0.000 0.481 84 Q N -0.392 119.419 119.800 0.018 0.000 2.165 84 Q HA 0.253 4.609 4.340 0.027 0.000 0.245 84 Q C 1.410 177.408 176.000 -0.002 0.000 0.841 84 Q CA -0.054 55.788 55.803 0.065 0.000 1.078 84 Q CB 0.282 29.186 28.738 0.277 0.000 1.169 84 Q HN 0.463 nan 8.270 nan 0.000 0.475 85 I N 0.303 120.822 120.570 -0.085 0.000 2.179 85 I HA -0.298 3.888 4.170 0.027 0.000 0.242 85 I C 2.282 178.346 176.117 -0.089 0.000 1.088 85 I CA 1.438 62.648 61.300 -0.150 0.000 1.357 85 I CB 0.134 37.924 38.000 -0.349 0.000 1.051 85 I HN 0.185 nan 8.210 nan 0.000 0.409 86 E N 0.370 120.498 120.200 -0.121 0.000 2.152 86 E HA -0.203 4.164 4.350 0.027 0.000 0.192 86 E C 2.024 178.640 176.600 0.026 0.000 0.983 86 E CA 1.570 57.920 56.400 -0.084 0.000 0.818 86 E CB -0.148 29.468 29.700 -0.140 0.000 0.758 86 E HN 0.555 nan 8.360 nan 0.000 0.467 87 H N -1.301 117.809 119.070 0.066 0.000 2.395 87 H HA -0.047 4.525 4.556 0.027 0.000 0.299 87 H C 2.014 177.392 175.328 0.082 0.000 1.070 87 H CA 1.643 57.730 56.048 0.065 0.000 1.356 87 H CB 0.077 29.847 29.762 0.013 0.000 1.401 87 H HN 0.307 nan 8.280 nan 0.000 0.524 88 T N -0.474 114.216 114.554 0.226 0.000 2.867 88 T HA -0.098 4.269 4.350 0.027 0.000 0.268 88 T C 1.975 176.848 174.700 0.288 0.000 1.057 88 T CA 0.762 63.008 62.100 0.243 0.000 1.136 88 T CB -0.342 68.669 68.868 0.239 0.000 0.874 88 T HN 0.226 nan 8.240 nan 0.000 0.466 89 L N 0.795 122.161 121.223 0.239 0.000 2.109 89 L HA 0.003 4.360 4.340 0.027 0.000 0.207 89 L C 2.827 179.793 176.870 0.159 0.000 1.086 89 L CA 0.883 55.850 54.840 0.212 0.000 0.760 89 L CB -0.701 41.422 42.059 0.108 0.000 0.910 89 L HN 0.203 nan 8.230 nan 0.000 0.437 90 N N 0.293 119.107 118.700 0.190 0.000 2.069 90 N HA -0.244 4.512 4.740 0.027 0.000 0.191 90 N C 1.738 177.397 175.510 0.249 0.000 1.031 90 N CA 1.455 54.650 53.050 0.243 0.000 0.852 90 N CB -0.196 38.460 38.487 0.282 0.000 1.018 90 N HN 0.385 nan 8.380 nan 0.000 0.423 91 E N 0.867 121.208 120.200 0.236 0.000 2.049 91 E HA -0.226 4.140 4.350 0.027 0.000 0.198 91 E C 1.865 178.581 176.600 0.193 0.000 1.007 91 E CA 1.239 57.789 56.400 0.249 0.000 0.809 91 E CB 0.024 29.860 29.700 0.227 0.000 0.749 91 E HN 0.113 nan 8.360 nan 0.000 0.450 92 K N 0.978 121.463 120.400 0.143 0.000 2.097 92 K HA -0.176 4.161 4.320 0.027 0.000 0.205 92 K C 2.292 178.851 176.600 -0.067 0.000 1.050 92 K CA 1.265 57.538 56.287 -0.023 0.000 0.938 92 K CB -0.235 32.095 32.500 -0.283 0.000 0.718 92 K HN 0.063 nan 8.250 nan 0.000 0.442 93 R N 0.447 120.937 120.500 -0.018 0.000 2.092 93 R HA -0.010 4.347 4.340 0.027 0.000 0.231 93 R C 2.387 178.785 176.300 0.163 0.000 1.119 93 R CA 1.136 57.214 56.100 -0.037 0.000 0.970 93 R CB -0.130 30.082 30.300 -0.146 0.000 0.864 93 R HN 0.182 nan 8.270 nan 0.000 0.440 94 I N 0.412 121.159 120.570 0.295 0.000 2.233 94 I HA -0.258 3.929 4.170 0.027 0.000 0.243 94 I C 2.386 178.593 176.117 0.150 0.000 1.093 94 I CA 0.821 62.344 61.300 0.373 0.000 1.380 94 I CB -0.246 37.961 38.000 0.344 0.000 1.067 94 I HN 0.266 nan 8.210 nan 0.000 0.413 95 L N 0.969 122.194 121.223 0.003 0.000 2.012 95 L HA -0.279 4.077 4.340 0.027 0.000 0.210 95 L C 2.726 179.573 176.870 -0.039 0.000 1.073 95 L CA 2.041 56.801 54.840 -0.132 0.000 0.748 95 L CB -0.401 41.606 42.059 -0.088 0.000 0.891 95 L HN 0.433 nan 8.230 nan 0.000 0.431 96 Q N -0.656 119.134 119.800 -0.017 0.000 2.364 96 Q HA -0.101 4.256 4.340 0.027 0.000 0.209 96 Q C 1.571 177.583 176.000 0.020 0.000 0.977 96 Q CA 1.610 57.397 55.803 -0.026 0.000 0.885 96 Q CB -0.421 28.274 28.738 -0.072 0.000 0.941 96 Q HN 0.409 nan 8.270 nan 0.000 0.464 97 A N 0.622 123.499 122.820 0.094 0.000 2.169 97 A HA 0.349 4.685 4.320 0.027 0.000 0.210 97 A C 0.891 178.683 177.584 0.347 0.000 1.168 97 A CA 0.244 52.380 52.037 0.164 0.000 0.813 97 A CB 0.055 19.092 19.000 0.062 0.000 0.861 97 A HN 0.307 nan 8.150 nan 0.000 0.481 98 V N -1.656 118.433 119.914 0.291 0.000 3.170 98 V HA 0.691 4.827 4.120 0.027 0.000 0.309 98 V C -0.429 175.794 176.094 0.214 0.000 1.071 98 V CA -0.650 61.846 62.300 0.327 0.000 1.063 98 V CB 1.272 33.252 31.823 0.262 0.000 1.123 98 V HN 0.382 nan 8.190 nan 0.000 0.464 99 N N 0.764 119.597 118.700 0.221 0.000 2.905 99 N HA 0.491 5.248 4.740 0.027 0.000 0.255 99 N C -1.749 173.757 175.510 -0.007 0.000 1.199 99 N CA -0.308 52.801 53.050 0.098 0.000 0.911 99 N CB 1.199 39.761 38.487 0.124 0.000 1.550 99 N HN 0.887 nan 8.380 nan 0.000 0.599 100 F N 3.985 123.752 119.950 -0.304 0.000 2.688 100 F HA 0.525 5.069 4.527 0.029 0.000 0.308 100 F C -2.007 173.568 175.800 -0.374 0.000 1.117 100 F CA -1.610 56.127 58.000 -0.438 0.000 0.976 100 F CB 1.954 40.475 39.000 -0.798 0.000 1.291 100 F HN 0.249 nan 8.300 nan 0.000 0.439 101 P HA -0.054 nan 4.420 nan 0.000 0.222 101 P C 0.351 177.285 177.300 -0.611 0.000 1.147 101 P CA 1.444 63.947 63.100 -0.994 0.000 0.790 101 P CB -0.015 30.715 31.700 -1.617 0.000 0.780 102 F N -1.964 117.934 119.950 -0.087 0.000 2.654 102 F HA 0.281 4.824 4.527 0.026 0.000 0.303 102 F C 0.700 176.592 175.800 0.154 0.000 1.099 102 F CA -0.778 57.264 58.000 0.069 0.000 1.270 102 F CB -0.570 38.504 39.000 0.122 0.000 1.024 102 F HN -0.233 nan 8.300 nan 0.000 0.548 103 L N 0.688 122.069 121.223 0.264 0.000 2.295 103 L HA 0.433 4.790 4.340 0.027 0.000 0.285 103 L C 0.154 177.134 176.870 0.183 0.000 1.035 103 L CA -0.994 54.002 54.840 0.261 0.000 0.806 103 L CB 2.005 44.197 42.059 0.222 0.000 1.214 103 L HN -0.243 nan 8.230 nan 0.000 0.426 104 V N 4.434 124.488 119.914 0.233 0.000 2.673 104 V HA 0.015 4.152 4.120 0.027 0.000 0.303 104 V C 0.316 176.488 176.094 0.129 0.000 1.046 104 V CA 0.066 62.481 62.300 0.191 0.000 1.126 104 V CB 1.127 33.096 31.823 0.243 0.000 0.934 104 V HN 0.766 nan 8.190 nan 0.000 0.487 105 K N 6.029 126.488 120.400 0.099 0.000 2.185 105 K HA 0.425 4.762 4.320 0.027 0.000 0.269 105 K C -0.954 175.666 176.600 0.033 0.000 0.987 105 K CA -0.833 55.483 56.287 0.048 0.000 0.865 105 K CB 1.411 33.929 32.500 0.030 0.000 1.090 105 K HN 0.603 nan 8.250 nan 0.000 0.450 106 L N 4.657 125.873 121.223 -0.011 0.000 2.290 106 L HA 0.154 4.510 4.340 0.027 0.000 0.284 106 L C 0.854 177.631 176.870 -0.155 0.000 1.078 106 L CA 0.465 55.276 54.840 -0.048 0.000 0.815 106 L CB 1.057 43.092 42.059 -0.041 0.000 1.162 106 L HN 0.794 nan 8.230 nan 0.000 0.435 107 E N 4.190 124.216 120.200 -0.291 0.000 2.099 107 E HA 0.148 4.515 4.350 0.027 0.000 0.191 107 E C -0.494 175.543 176.600 -0.938 0.000 0.962 107 E CA 1.040 57.005 56.400 -0.725 0.000 0.826 107 E CB 0.165 29.205 29.700 -1.100 0.000 0.788 107 E HN 0.495 nan 8.360 nan 0.000 0.461 108 F N -0.692 119.218 119.950 -0.066 0.000 2.643 108 F HA 0.413 4.957 4.527 0.028 0.000 0.314 108 F C -0.027 175.823 175.800 0.082 0.000 1.096 108 F CA -1.117 56.911 58.000 0.048 0.000 0.953 108 F CB 1.793 40.886 39.000 0.155 0.000 1.345 108 F HN -0.259 nan 8.300 nan 0.000 0.468 109 S N 1.078 117.005 115.700 0.379 0.000 2.579 109 S HA 0.940 5.426 4.470 0.027 0.000 0.272 109 S C -1.418 173.472 174.600 0.483 0.000 1.141 109 S CA -0.640 57.719 58.200 0.265 0.000 0.843 109 S CB 2.349 65.550 63.200 0.001 0.000 1.122 109 S HN 1.056 nan 8.310 nan 0.000 0.468 110 F N -1.362 118.806 119.950 0.365 0.000 3.122 110 F HA 0.824 5.367 4.527 0.028 0.000 0.325 110 F C -1.575 174.502 175.800 0.462 0.000 1.162 110 F CA -1.025 57.183 58.000 0.346 0.000 0.876 110 F CB 0.742 39.854 39.000 0.187 0.000 1.429 110 F HN 0.940 nan 8.300 nan 0.000 0.484 111 K N -0.155 120.551 120.400 0.509 0.000 2.555 111 K HA 0.719 5.055 4.320 0.027 0.000 0.279 111 K C -2.242 174.535 176.600 0.295 0.000 0.986 111 K CA -0.653 55.789 56.287 0.258 0.000 0.880 111 K CB 3.039 35.550 32.500 0.019 0.000 1.474 111 K HN 0.824 nan 8.250 nan 0.000 0.433 112 D N -0.439 120.081 120.400 0.200 0.000 2.989 112 D HA 0.152 4.809 4.640 0.027 0.000 0.284 112 D C 0.227 176.549 176.300 0.036 0.000 1.212 112 D CA -0.595 53.488 54.000 0.139 0.000 1.055 112 D CB 0.016 40.917 40.800 0.169 0.000 1.351 112 D HN 0.648 nan 8.370 nan 0.000 0.611 113 N N -0.994 117.728 118.700 0.037 0.000 2.149 113 N HA -0.099 4.658 4.740 0.027 0.000 0.188 113 N C 1.088 176.569 175.510 -0.047 0.000 1.019 113 N CA 1.285 54.337 53.050 0.003 0.000 0.857 113 N CB 0.026 38.525 38.487 0.018 0.000 0.997 113 N HN 0.207 nan 8.380 nan 0.000 0.426 114 S N -0.690 114.973 115.700 -0.062 0.000 2.514 114 S HA 0.189 4.675 4.470 0.027 0.000 0.223 114 S C -0.032 174.417 174.600 -0.252 0.000 1.046 114 S CA -0.147 57.981 58.200 -0.119 0.000 0.914 114 S CB 0.421 63.581 63.200 -0.068 0.000 0.807 114 S HN 0.244 nan 8.310 nan 0.000 0.497 115 N N 0.478 118.981 118.700 -0.327 0.000 2.405 115 N HA 0.548 5.304 4.740 0.027 0.000 0.285 115 N C -1.404 173.572 175.510 -0.890 0.000 1.262 115 N CA -0.498 52.170 53.050 -0.636 0.000 0.773 115 N CB 1.259 39.279 38.487 -0.778 0.000 1.490 115 N HN 0.034 nan 8.380 nan 0.000 0.486 116 L N 0.841 121.416 121.223 -1.080 0.000 2.331 116 L HA 0.569 4.926 4.340 0.027 0.000 0.275 116 L C -1.034 175.165 176.870 -1.119 0.000 1.022 116 L CA -0.754 53.389 54.840 -1.161 0.000 0.812 116 L CB 0.779 42.052 42.059 -1.311 0.000 1.257 116 L HN 0.443 nan 8.230 nan 0.000 0.435 117 Y N 1.800 121.838 120.300 -0.436 0.000 2.421 117 Y HA 0.577 5.143 4.550 0.028 0.000 0.339 117 Y C -0.357 175.384 175.900 -0.265 0.000 0.996 117 Y CA -0.631 57.154 58.100 -0.524 0.000 1.046 117 Y CB 2.269 39.923 38.460 -1.342 0.000 1.226 117 Y HN 0.418 nan 8.280 nan 0.000 0.445 118 M N 3.987 123.582 119.600 -0.008 0.000 2.106 118 M HA 0.443 4.939 4.480 0.027 0.000 0.288 118 M C -1.537 174.768 176.300 0.008 0.000 0.941 118 M CA -0.724 54.602 55.300 0.043 0.000 0.934 118 M CB 1.670 34.331 32.600 0.102 0.000 1.551 118 M HN 0.340 nan 8.290 nan 0.000 0.437 119 V N 4.972 124.894 119.914 0.013 0.000 2.364 119 V HA 0.444 4.581 4.120 0.027 0.000 0.272 119 V C 0.025 176.122 176.094 0.005 0.000 1.036 119 V CA -0.105 62.188 62.300 -0.012 0.000 0.880 119 V CB 1.105 32.900 31.823 -0.046 0.000 0.991 119 V HN 0.896 nan 8.190 nan 0.000 0.460 120 M N 2.611 122.267 119.600 0.092 0.000 2.762 120 M HA 0.458 4.954 4.480 0.027 0.000 0.306 120 M C 0.198 176.681 176.300 0.305 0.000 1.223 120 M CA -0.672 54.715 55.300 0.145 0.000 0.896 120 M CB 1.952 34.660 32.600 0.179 0.000 1.684 120 M HN 0.725 nan 8.290 nan 0.000 0.491 121 E N 0.808 121.180 120.200 0.287 0.000 2.452 121 E HA -0.088 4.278 4.350 0.027 0.000 0.261 121 E C -1.519 175.296 176.600 0.358 0.000 0.987 121 E CA -0.030 56.579 56.400 0.347 0.000 0.926 121 E CB 0.552 30.381 29.700 0.215 0.000 0.934 121 E HN 0.424 nan 8.360 nan 0.000 0.452 122 Y N 4.798 125.224 120.300 0.211 0.000 2.359 122 Y HA 0.280 4.846 4.550 0.027 0.000 0.334 122 Y C -0.969 175.033 175.900 0.170 0.000 1.058 122 Y CA -0.829 57.370 58.100 0.166 0.000 1.244 122 Y CB 0.719 39.255 38.460 0.126 0.000 1.187 122 Y HN 0.254 nan 8.280 nan 0.000 0.510 123 V N 10.302 130.147 119.914 -0.115 0.000 2.275 123 V HA 0.233 4.369 4.120 0.027 0.000 0.272 123 V C -1.731 174.225 176.094 -0.231 0.000 1.028 123 V CA -1.233 60.991 62.300 -0.126 0.000 0.810 123 V CB 1.128 33.014 31.823 0.107 0.000 1.043 123 V HN 0.745 nan 8.190 nan 0.000 0.453 124 P HA 0.022 nan 4.420 nan 0.000 0.236 124 P C 1.430 178.767 177.300 0.062 0.000 1.177 124 P CA 0.748 63.633 63.100 -0.357 0.000 0.773 124 P CB 0.497 31.974 31.700 -0.372 0.000 0.878 125 G N -0.160 108.658 108.800 0.030 0.000 2.598 125 G HA2 0.269 4.246 3.960 0.027 0.000 0.215 125 G HA3 0.269 4.246 3.960 0.027 0.000 0.215 125 G C 0.817 175.778 174.900 0.101 0.000 1.131 125 G CA 0.503 45.650 45.100 0.079 0.000 0.785 125 G HN 0.634 nan 8.290 nan 0.000 0.539 126 G N -0.431 108.265 108.800 -0.173 0.000 2.746 126 G HA2 -0.140 3.837 3.960 0.027 0.000 0.685 126 G HA3 -0.140 3.837 3.960 0.027 0.000 0.685 126 G C -0.442 174.376 174.900 -0.137 0.000 1.350 126 G CA -0.501 44.225 45.100 -0.623 0.000 0.837 126 G HN 0.438 nan 8.290 nan 0.000 0.564 127 E N 0.278 120.386 120.200 -0.153 0.000 2.414 127 E HA 0.188 4.555 4.350 0.027 0.000 0.263 127 E C 1.798 178.492 176.600 0.157 0.000 1.000 127 E CA 0.194 56.637 56.400 0.071 0.000 0.914 127 E CB 0.734 30.517 29.700 0.137 0.000 0.948 127 E HN 0.568 nan 8.360 nan 0.000 0.444 128 M N 4.105 123.810 119.600 0.175 0.000 2.143 128 M HA -0.242 4.255 4.480 0.027 0.000 0.258 128 M C 1.764 178.182 176.300 0.196 0.000 1.071 128 M CA 1.702 57.126 55.300 0.206 0.000 1.088 128 M CB -0.141 32.494 32.600 0.057 0.000 1.360 128 M HN 0.740 nan 8.290 nan 0.000 0.404 129 F N 0.680 120.647 119.950 0.028 0.000 2.120 129 F HA -0.260 4.283 4.527 0.027 0.000 0.300 129 F C 2.097 177.864 175.800 -0.055 0.000 1.095 129 F CA 2.256 60.251 58.000 -0.009 0.000 1.249 129 F CB -0.514 38.488 39.000 0.003 0.000 0.995 129 F HN 0.183 nan 8.300 nan 0.000 0.480 130 S N -0.119 115.565 115.700 -0.026 0.000 2.348 130 S HA -0.232 4.255 4.470 0.027 0.000 0.221 130 S C 1.826 176.211 174.600 -0.358 0.000 1.033 130 S CA 1.461 59.512 58.200 -0.249 0.000 1.010 130 S CB -0.790 62.225 63.200 -0.307 0.000 0.891 130 S HN 0.570 nan 8.310 nan 0.000 0.442 131 H N 0.465 119.492 119.070 -0.071 0.000 2.389 131 H HA 0.051 4.624 4.556 0.027 0.000 0.299 131 H C 2.244 177.522 175.328 -0.083 0.000 1.081 131 H CA 1.071 57.075 56.048 -0.075 0.000 1.345 131 H CB -0.642 29.043 29.762 -0.128 0.000 1.393 131 H HN 0.215 nan 8.280 nan 0.000 0.520 132 L N 1.283 122.464 121.223 -0.071 0.000 2.046 132 L HA -0.138 4.218 4.340 0.027 0.000 0.208 132 L C 2.419 179.036 176.870 -0.422 0.000 1.077 132 L CA 1.457 55.998 54.840 -0.499 0.000 0.747 132 L CB -0.279 41.433 42.059 -0.578 0.000 0.896 132 L HN -0.026 nan 8.230 nan 0.000 0.432 133 R N -0.428 119.806 120.500 -0.443 0.000 2.062 133 R HA -0.106 4.250 4.340 0.027 0.000 0.229 133 R C 2.347 178.501 176.300 -0.243 0.000 1.128 133 R CA 1.557 57.416 56.100 -0.402 0.000 0.960 133 R CB -0.853 29.104 30.300 -0.570 0.000 0.855 133 R HN 0.447 nan 8.270 nan 0.000 0.432 134 R N 0.773 121.153 120.500 -0.200 0.000 2.080 134 R HA -0.098 4.259 4.340 0.027 0.000 0.236 134 R C 2.213 178.469 176.300 -0.074 0.000 1.137 134 R CA 1.814 57.849 56.100 -0.108 0.000 0.943 134 R CB -0.419 29.838 30.300 -0.072 0.000 0.846 134 R HN 0.131 nan 8.270 nan 0.000 0.431 135 I N -0.325 120.208 120.570 -0.062 0.000 2.546 135 I HA -0.004 4.183 4.170 0.027 0.000 0.255 135 I C 1.827 177.900 176.117 -0.074 0.000 1.163 135 I CA 1.209 62.492 61.300 -0.029 0.000 1.457 135 I CB 0.085 38.115 38.000 0.050 0.000 1.092 135 I HN 0.736 nan 8.210 nan 0.000 0.434 136 G N 1.242 109.957 108.800 -0.143 0.000 3.211 136 G HA2 -0.256 3.721 3.960 0.027 0.000 0.206 136 G HA3 -0.256 3.721 3.960 0.027 0.000 0.206 136 G C 0.422 175.192 174.900 -0.217 0.000 1.418 136 G CA 0.057 45.071 45.100 -0.144 0.000 0.958 136 G HN 0.481 nan 8.290 nan 0.000 0.567 137 R N -0.893 119.478 120.500 -0.215 0.000 2.734 137 R HA 0.770 5.126 4.340 0.027 0.000 0.271 137 R C -0.902 175.298 176.300 -0.167 0.000 1.021 137 R CA -0.988 54.934 56.100 -0.297 0.000 0.893 137 R CB 0.418 30.614 30.300 -0.173 0.000 1.244 137 R HN 0.257 nan 8.270 nan 0.000 0.464 141 P HA -0.186 nan 4.420 nan 0.000 0.216 141 P C 1.074 178.292 177.300 -0.136 0.000 1.150 141 P CA 1.448 64.430 63.100 -0.197 0.000 0.837 141 P CB -0.068 31.521 31.700 -0.185 0.000 0.786 142 H N -0.861 118.087 119.070 -0.204 0.000 2.363 142 H HA 0.001 4.573 4.556 0.027 0.000 0.301 142 H C 1.871 177.052 175.328 -0.245 0.000 1.074 142 H CA 1.100 56.957 56.048 -0.318 0.000 1.354 142 H CB -0.061 29.528 29.762 -0.289 0.000 1.397 142 H HN -0.004 nan 8.280 nan 0.000 0.516 143 A N 1.190 124.114 122.820 0.173 0.000 1.898 143 A HA -0.151 4.185 4.320 0.027 0.000 0.216 143 A C 2.374 180.161 177.584 0.339 0.000 1.181 143 A CA 1.314 53.547 52.037 0.327 0.000 0.620 143 A CB -0.603 18.611 19.000 0.357 0.000 0.819 143 A HN 0.470 nan 8.150 nan 0.000 0.442 144 R N -1.450 119.138 120.500 0.148 0.000 2.083 144 R HA -0.188 4.168 4.340 0.027 0.000 0.237 144 R C 1.977 178.317 176.300 0.067 0.000 1.137 144 R CA 1.959 58.007 56.100 -0.088 0.000 0.951 144 R CB -0.541 29.269 30.300 -0.817 0.000 0.851 144 R HN 0.476 nan 8.270 nan 0.000 0.434 145 F N 0.739 120.563 119.950 -0.210 0.000 2.091 145 F HA -0.292 4.252 4.527 0.028 0.000 0.299 145 F C 1.575 177.283 175.800 -0.154 0.000 1.103 145 F CA 1.616 59.442 58.000 -0.290 0.000 1.228 145 F CB -0.542 38.153 39.000 -0.509 0.000 0.984 145 F HN 0.042 nan 8.300 nan 0.000 0.477 146 Y N 0.394 120.642 120.300 -0.086 0.000 2.163 146 Y HA 0.004 4.570 4.550 0.027 0.000 0.288 146 Y C 2.711 178.564 175.900 -0.078 0.000 1.136 146 Y CA 0.674 58.669 58.100 -0.176 0.000 1.147 146 Y CB -1.670 36.820 38.460 0.051 0.000 0.987 146 Y HN 0.156 nan 8.280 nan 0.000 0.509 147 A N 0.245 123.250 122.820 0.309 0.000 1.948 147 A HA -0.219 4.117 4.320 0.027 0.000 0.220 147 A C 2.494 180.284 177.584 0.343 0.000 1.177 147 A CA 2.310 54.586 52.037 0.398 0.000 0.636 147 A CB -1.212 18.194 19.000 0.677 0.000 0.815 147 A HN 0.406 nan 8.150 nan 0.000 0.449 148 A N -1.176 121.790 122.820 0.243 0.000 1.930 148 A HA -0.151 4.185 4.320 0.027 0.000 0.217 148 A C 2.096 179.776 177.584 0.159 0.000 1.175 148 A CA 1.537 53.654 52.037 0.133 0.000 0.627 148 A CB -0.469 18.372 19.000 -0.265 0.000 0.815 148 A HN 0.651 nan 8.150 nan 0.000 0.443 149 Q N -0.639 119.086 119.800 -0.125 0.000 2.124 149 Q HA -0.111 4.246 4.340 0.027 0.000 0.202 149 Q C 1.874 177.855 176.000 -0.031 0.000 0.977 149 Q CA 1.238 56.850 55.803 -0.319 0.000 0.850 149 Q CB -0.190 28.042 28.738 -0.844 0.000 0.901 149 Q HN 0.585 nan 8.270 nan 0.000 0.429 150 I N -0.127 120.401 120.570 -0.070 0.000 2.353 150 I HA -0.177 4.009 4.170 0.027 0.000 0.248 150 I C 2.218 178.224 176.117 -0.185 0.000 1.119 150 I CA 0.941 62.092 61.300 -0.247 0.000 1.417 150 I CB -1.010 36.797 38.000 -0.323 0.000 1.078 150 I HN 0.057 nan 8.210 nan 0.000 0.421 151 V N 1.042 121.039 119.914 0.139 0.000 2.343 151 V HA -0.241 3.895 4.120 0.027 0.000 0.247 151 V C 2.570 178.843 176.094 0.297 0.000 1.051 151 V CA 1.471 63.971 62.300 0.335 0.000 1.036 151 V CB -0.507 31.465 31.823 0.249 0.000 0.654 151 V HN 0.322 nan 8.190 nan 0.000 0.451 152 L N -0.547 120.875 121.223 0.332 0.000 2.156 152 L HA -0.121 4.235 4.340 0.027 0.000 0.208 152 L C 2.572 179.625 176.870 0.304 0.000 1.095 152 L CA 1.601 56.688 54.840 0.411 0.000 0.770 152 L CB -0.794 41.697 42.059 0.719 0.000 0.914 152 L HN 0.350 nan 8.230 nan 0.000 0.439 153 T N -0.486 114.249 114.554 0.303 0.000 2.812 153 T HA -0.091 4.275 4.350 0.027 0.000 0.264 153 T C 1.651 176.390 174.700 0.065 0.000 1.042 153 T CA 1.032 63.206 62.100 0.125 0.000 1.140 153 T CB -0.149 68.853 68.868 0.225 0.000 0.870 153 T HN 0.068 nan 8.240 nan 0.000 0.445 154 F N 1.605 121.446 119.950 -0.182 0.000 2.259 154 F HA 0.120 4.664 4.527 0.028 0.000 0.298 154 F C 2.420 177.940 175.800 -0.467 0.000 1.088 154 F CA 0.074 57.720 58.000 -0.590 0.000 1.358 154 F CB -0.912 37.489 39.000 -0.998 0.000 1.040 154 F HN 0.285 nan 8.300 nan 0.000 0.505 155 E N -0.522 119.743 120.200 0.107 0.000 2.058 155 E HA -0.298 4.069 4.350 0.027 0.000 0.194 155 E C 2.281 178.885 176.600 0.007 0.000 0.997 155 E CA 1.431 57.907 56.400 0.126 0.000 0.801 155 E CB -0.460 29.327 29.700 0.146 0.000 0.746 155 E HN 0.425 nan 8.360 nan 0.000 0.450 156 Y N 1.151 121.306 120.300 -0.240 0.000 2.089 156 Y HA -0.229 4.338 4.550 0.028 0.000 0.282 156 Y C 2.021 177.754 175.900 -0.279 0.000 1.139 156 Y CA 1.914 59.797 58.100 -0.361 0.000 1.123 156 Y CB -0.421 37.497 38.460 -0.903 0.000 0.980 156 Y HN 0.010 nan 8.280 nan 0.000 0.493 157 L N -0.551 120.547 121.223 -0.207 0.000 1.990 157 L HA -0.320 4.036 4.340 0.027 0.000 0.213 157 L C 2.551 179.311 176.870 -0.183 0.000 1.072 157 L CA 1.731 56.435 54.840 -0.227 0.000 0.755 157 L CB -0.989 41.081 42.059 0.018 0.000 0.889 157 L HN 0.329 nan 8.230 nan 0.000 0.432 158 H N -0.450 118.507 119.070 -0.188 0.000 2.457 158 H HA -0.127 4.447 4.556 0.029 0.000 0.297 158 H C 2.600 177.813 175.328 -0.191 0.000 1.092 158 H CA 1.393 57.340 56.048 -0.167 0.000 1.309 158 H CB -0.530 29.191 29.762 -0.068 0.000 1.382 158 H HN 0.442 nan 8.280 nan 0.000 0.535 159 S N 0.047 115.674 115.700 -0.121 0.000 2.428 159 S HA -0.066 4.420 4.470 0.027 0.000 0.230 159 S C 1.768 176.188 174.600 -0.300 0.000 1.014 159 S CA 0.526 58.615 58.200 -0.185 0.000 0.957 159 S CB -0.274 62.807 63.200 -0.197 0.000 0.784 159 S HN 0.103 nan 8.310 nan 0.000 0.499 160 L N 2.249 123.185 121.223 -0.478 0.000 2.599 160 L HA 0.226 4.583 4.340 0.027 0.000 0.230 160 L C 0.256 176.842 176.870 -0.474 0.000 1.141 160 L CA 0.589 55.044 54.840 -0.642 0.000 0.877 160 L CB -1.263 40.094 42.059 -1.169 0.000 1.009 160 L HN 0.336 nan 8.230 nan 0.000 0.447 161 D N -1.048 119.172 120.400 -0.299 0.000 3.041 161 D HA -0.228 4.428 4.640 0.027 0.000 0.220 161 D C 0.115 176.286 176.300 -0.215 0.000 1.157 161 D CA 0.451 54.316 54.000 -0.224 0.000 0.876 161 D CB -1.497 39.184 40.800 -0.199 0.000 1.107 161 D HN 0.277 nan 8.370 nan 0.000 0.422 162 L N 0.746 121.842 121.223 -0.210 0.000 2.307 162 L HA 0.511 4.868 4.340 0.027 0.000 0.282 162 L C 0.912 177.777 176.870 -0.008 0.000 1.051 162 L CA -0.629 54.149 54.840 -0.105 0.000 0.804 162 L CB 1.297 43.295 42.059 -0.101 0.000 1.197 162 L HN -0.099 nan 8.230 nan 0.000 0.431 163 I N 1.507 122.077 120.570 0.000 0.000 2.460 163 I HA 0.130 4.316 4.170 0.027 0.000 0.298 163 I C 0.092 176.280 176.117 0.118 0.000 0.989 163 I CA -0.516 60.786 61.300 0.003 0.000 1.173 163 I CB 1.840 39.810 38.000 -0.049 0.000 1.338 163 I HN 0.592 nan 8.210 nan 0.000 0.456 164 Y N 5.314 125.590 120.300 -0.041 0.000 2.205 164 Y HA 0.086 4.651 4.550 0.026 0.000 0.292 164 Y C 1.411 177.329 175.900 0.030 0.000 1.119 164 Y CA 0.940 59.054 58.100 0.023 0.000 1.117 164 Y CB 0.236 38.714 38.460 0.030 0.000 1.037 164 Y HN 0.536 nan 8.280 nan 0.000 0.510 165 R N 0.078 120.484 120.500 -0.156 0.000 3.936 165 R HA -0.224 4.132 4.340 0.027 0.000 0.366 165 R C -0.790 175.322 176.300 -0.313 0.000 1.158 165 R CA 1.085 57.073 56.100 -0.186 0.000 0.969 165 R CB -2.158 28.083 30.300 -0.098 0.000 1.504 165 R HN 0.458 nan 8.270 nan 0.000 0.538 166 D N 0.102 120.197 120.400 -0.507 0.000 3.216 166 D HA 0.150 4.807 4.640 0.027 0.000 0.348 166 D C -0.976 175.272 176.300 -0.086 0.000 1.407 166 D CA -0.397 53.393 54.000 -0.350 0.000 0.744 166 D CB 0.373 41.008 40.800 -0.276 0.000 1.264 166 D HN 0.090 nan 8.370 nan 0.000 0.543 167 L N 2.106 123.440 121.223 0.185 0.000 2.367 167 L HA 0.475 4.831 4.340 0.027 0.000 0.275 167 L C -0.371 176.311 176.870 -0.313 0.000 1.129 167 L CA 0.743 55.735 54.840 0.254 0.000 0.839 167 L CB 0.060 42.383 42.059 0.440 0.000 1.133 167 L HN 0.255 nan 8.230 nan 0.000 0.453 168 K N 2.318 122.557 120.400 -0.269 0.000 2.774 168 K HA 0.285 4.621 4.320 0.027 0.000 0.283 168 K C -2.785 173.765 176.600 -0.083 0.000 1.050 168 K CA -1.241 54.764 56.287 -0.470 0.000 0.872 168 K CB 0.186 32.329 32.500 -0.594 0.000 1.434 168 K HN 0.036 nan 8.250 nan 0.000 0.372 169 P HA -0.196 nan 4.420 nan 0.000 0.218 169 P C 0.289 177.684 177.300 0.158 0.000 1.146 169 P CA 1.367 64.548 63.100 0.134 0.000 0.813 169 P CB 0.157 31.985 31.700 0.213 0.000 0.778 170 E N -1.122 119.141 120.200 0.104 0.000 2.204 170 E HA -0.105 4.262 4.350 0.027 0.000 0.194 170 E C 1.112 177.747 176.600 0.058 0.000 0.989 170 E CA 0.840 57.261 56.400 0.034 0.000 0.824 170 E CB -0.474 29.161 29.700 -0.109 0.000 0.756 170 E HN 0.263 nan 8.360 nan 0.000 0.477 171 N N -0.333 118.404 118.700 0.062 0.000 2.203 171 N HA 0.122 4.878 4.740 0.027 0.000 0.207 171 N C -0.674 174.886 175.510 0.083 0.000 1.130 171 N CA 0.158 53.264 53.050 0.093 0.000 0.861 171 N CB 0.730 39.302 38.487 0.141 0.000 1.005 171 N HN 0.088 nan 8.380 nan 0.000 0.507 172 L N 1.698 122.960 121.223 0.065 0.000 2.301 172 L HA 0.371 4.727 4.340 0.027 0.000 0.278 172 L C -0.635 176.267 176.870 0.054 0.000 1.022 172 L CA -0.437 54.420 54.840 0.028 0.000 0.854 172 L CB 1.323 43.365 42.059 -0.029 0.000 1.226 172 L HN -0.175 nan 8.230 nan 0.000 0.429 173 L N 4.120 125.398 121.223 0.092 0.000 2.357 173 L HA 0.464 4.821 4.340 0.027 0.000 0.273 173 L C 0.184 177.111 176.870 0.095 0.000 1.080 173 L CA -0.470 54.441 54.840 0.119 0.000 0.803 173 L CB 2.089 44.256 42.059 0.181 0.000 1.174 173 L HN 0.373 nan 8.230 nan 0.000 0.443 174 I N 2.225 122.858 120.570 0.105 0.000 2.321 174 I HA 0.181 4.367 4.170 0.027 0.000 0.291 174 I C 0.199 176.381 176.117 0.108 0.000 0.998 174 I CA -0.806 60.563 61.300 0.116 0.000 1.227 174 I CB 1.078 39.166 38.000 0.148 0.000 1.368 174 I HN 0.513 nan 8.210 nan 0.000 0.466 175 D N 4.060 124.533 120.400 0.122 0.000 2.478 175 D HA 0.034 4.690 4.640 0.027 0.000 0.269 175 D C 0.746 177.081 176.300 0.058 0.000 1.232 175 D CA -0.476 53.573 54.000 0.081 0.000 1.059 175 D CB 0.551 41.413 40.800 0.104 0.000 1.104 175 D HN 0.252 nan 8.370 nan 0.000 0.566 176 Q N -1.392 118.422 119.800 0.023 0.000 2.234 176 Q HA -0.166 4.191 4.340 0.027 0.000 0.206 176 Q C 1.404 177.407 176.000 0.005 0.000 0.980 176 Q CA 1.814 57.614 55.803 -0.005 0.000 0.869 176 Q CB -0.462 28.269 28.738 -0.011 0.000 0.912 176 Q HN 0.567 nan 8.270 nan 0.000 0.436 177 Q N -1.756 118.089 119.800 0.076 0.000 2.280 177 Q HA 0.367 4.723 4.340 0.027 0.000 0.201 177 Q C 1.138 177.260 176.000 0.204 0.000 0.890 177 Q CA 0.612 56.491 55.803 0.126 0.000 0.947 177 Q CB 0.854 29.695 28.738 0.172 0.000 1.081 177 Q HN 0.544 nan 8.270 nan 0.000 0.502 178 G N -0.880 108.010 108.800 0.150 0.000 2.141 178 G HA2 -0.300 3.676 3.960 0.027 0.000 0.242 178 G HA3 -0.300 3.676 3.960 0.027 0.000 0.242 178 G C -0.411 174.653 174.900 0.273 0.000 0.982 178 G CA -0.306 44.874 45.100 0.135 0.000 0.662 178 G HN 0.291 nan 8.290 nan 0.000 0.527 179 Y N -0.396 120.038 120.300 0.224 0.000 2.488 179 Y HA 0.708 5.274 4.550 0.027 0.000 0.325 179 Y C 1.276 177.231 175.900 0.091 0.000 1.204 179 Y CA -1.020 57.176 58.100 0.160 0.000 1.229 179 Y CB 0.952 39.498 38.460 0.144 0.000 1.274 179 Y HN 0.111 nan 8.280 nan 0.000 0.493 180 I N 2.513 123.159 120.570 0.127 0.000 2.519 180 I HA 0.141 4.328 4.170 0.027 0.000 0.287 180 I C -0.567 175.667 176.117 0.195 0.000 1.047 180 I CA -0.393 60.942 61.300 0.059 0.000 1.381 180 I CB 0.631 38.569 38.000 -0.103 0.000 1.417 180 I HN 0.361 nan 8.210 nan 0.000 0.540 181 Q N 5.804 125.700 119.800 0.161 0.000 2.320 181 Q HA 0.352 4.708 4.340 0.027 0.000 0.268 181 Q C -0.898 175.200 176.000 0.164 0.000 1.023 181 Q CA -0.676 55.245 55.803 0.196 0.000 0.744 181 Q CB 2.354 31.204 28.738 0.185 0.000 1.246 181 Q HN 0.362 nan 8.270 nan 0.000 0.462 182 V N 3.078 123.094 119.914 0.169 0.000 2.637 182 V HA 0.265 4.401 4.120 0.027 0.000 0.296 182 V C 0.838 177.067 176.094 0.226 0.000 1.046 182 V CA 0.339 62.685 62.300 0.077 0.000 1.066 182 V CB 0.837 32.609 31.823 -0.085 0.000 0.968 182 V HN 0.915 nan 8.190 nan 0.000 0.483 183 T N 0.174 114.814 114.554 0.144 0.000 2.858 183 T HA 0.557 4.923 4.350 0.027 0.000 0.285 183 T C -0.700 174.073 174.700 0.122 0.000 1.052 183 T CA -0.694 61.559 62.100 0.254 0.000 1.009 183 T CB 1.606 70.606 68.868 0.219 0.000 1.241 183 T HN 0.545 nan 8.240 nan 0.000 0.542 184 D N -0.106 120.429 120.400 0.226 0.000 3.187 184 D HA -0.133 4.523 4.640 0.027 0.000 0.244 184 D C -0.634 175.674 176.300 0.013 0.000 1.114 184 D CA 0.457 54.539 54.000 0.137 0.000 0.920 184 D CB -1.440 39.413 40.800 0.088 0.000 0.970 184 D HN 0.559 nan 8.370 nan 0.000 0.418 185 F N -0.183 119.906 119.950 0.232 0.000 2.676 185 F HA 0.263 4.806 4.527 0.027 0.000 0.300 185 F C 2.297 178.124 175.800 0.044 0.000 1.160 185 F CA 0.262 58.397 58.000 0.226 0.000 1.401 185 F CB 0.315 39.477 39.000 0.270 0.000 1.037 185 F HN 0.346 nan 8.300 nan 0.000 0.522 186 G N -0.200 108.582 108.800 -0.030 0.000 2.450 186 G HA2 -0.266 3.711 3.960 0.027 0.000 0.220 186 G HA3 -0.266 3.711 3.960 0.027 0.000 0.220 186 G C 1.163 175.726 174.900 -0.563 0.000 1.130 186 G CA 0.760 45.695 45.100 -0.276 0.000 0.760 186 G HN 0.362 nan 8.290 nan 0.000 0.557 187 F N 1.146 121.014 119.950 -0.137 0.000 2.695 187 F HA 0.580 5.124 4.527 0.028 0.000 0.303 187 F C 1.537 177.265 175.800 -0.121 0.000 1.091 187 F CA -0.972 56.880 58.000 -0.247 0.000 1.300 187 F CB 0.092 38.911 39.000 -0.302 0.000 1.071 187 F HN 0.138 nan 8.300 nan 0.000 0.578 188 A N 1.667 124.555 122.820 0.113 0.000 2.462 188 A HA 0.437 4.773 4.320 0.027 0.000 0.243 188 A C 0.265 177.985 177.584 0.226 0.000 1.076 188 A CA 0.013 52.188 52.037 0.230 0.000 0.773 188 A CB 0.198 19.493 19.000 0.491 0.000 1.010 188 A HN 0.359 nan 8.150 nan 0.000 0.493 189 K N 1.579 122.092 120.400 0.188 0.000 2.550 189 K HA 0.422 4.759 4.320 0.027 0.000 0.252 189 K C -0.860 175.794 176.600 0.089 0.000 0.943 189 K CA -0.575 55.817 56.287 0.174 0.000 0.806 189 K CB 1.375 33.975 32.500 0.166 0.000 1.289 189 K HN 0.718 nan 8.250 nan 0.000 0.435 190 R N 3.314 123.860 120.500 0.076 0.000 2.210 190 R HA 0.368 4.724 4.340 0.027 0.000 0.338 190 R C -1.378 174.901 176.300 -0.036 0.000 1.062 190 R CA -0.347 55.706 56.100 -0.078 0.000 0.902 190 R CB 0.751 30.852 30.300 -0.332 0.000 1.050 190 R HN 0.368 nan 8.270 nan 0.000 0.461 191 V N 5.444 125.309 119.914 -0.082 0.000 2.532 191 V HA 0.274 4.410 4.120 0.027 0.000 0.294 191 V C -0.578 175.448 176.094 -0.113 0.000 1.036 191 V CA -1.000 61.249 62.300 -0.085 0.000 0.876 191 V CB 1.587 33.337 31.823 -0.123 0.000 1.012 191 V HN 0.726 nan 8.190 nan 0.000 0.432 192 K N 3.143 123.491 120.400 -0.087 0.000 2.172 192 K HA 0.740 5.077 4.320 0.027 0.000 0.276 192 K C 0.860 177.407 176.600 -0.089 0.000 1.013 192 K CA 0.384 56.620 56.287 -0.085 0.000 0.913 192 K CB 1.748 34.214 32.500 -0.057 0.000 1.055 192 K HN 1.085 nan 8.250 nan 0.000 0.461 193 G N 2.498 111.234 108.800 -0.106 0.000 2.503 193 G HA2 -0.247 3.730 3.960 0.027 0.000 0.235 193 G HA3 -0.247 3.730 3.960 0.027 0.000 0.235 193 G C -0.779 173.986 174.900 -0.225 0.000 1.179 193 G CA -0.669 44.356 45.100 -0.126 0.000 0.944 193 G HN 0.587 nan 8.290 nan 0.000 0.580 194 R N -0.692 119.604 120.500 -0.339 0.000 2.888 194 R HA 0.785 5.141 4.340 0.027 0.000 0.266 194 R C -0.627 175.117 176.300 -0.927 0.000 1.020 194 R CA -0.133 55.584 56.100 -0.638 0.000 0.963 194 R CB 2.129 31.958 30.300 -0.784 0.000 1.197 194 R HN 0.718 nan 8.270 nan 0.000 0.481 195 T N -0.300 113.540 114.554 -1.190 0.000 2.864 195 T HA 0.595 4.962 4.350 0.027 0.000 0.299 195 T C -1.437 172.535 174.700 -1.214 0.000 1.166 195 T CA -0.578 60.909 62.100 -1.022 0.000 1.007 195 T CB 0.997 69.555 68.868 -0.517 0.000 1.219 195 T HN 0.413 nan 8.240 nan 0.000 0.506 199 C N 0.918 120.166 119.300 -0.086 0.000 3.173 199 C HA 1.071 5.547 4.460 0.027 0.000 0.310 199 C C 0.311 175.021 174.990 -0.466 0.000 1.306 199 C CA 0.121 58.970 59.018 -0.281 0.000 1.426 199 C CB 1.104 28.693 27.740 -0.250 0.000 1.800 199 C HN 1.325 nan 8.230 nan 0.000 0.470 200 G N 0.833 109.195 108.800 -0.729 0.000 2.359 200 G HA2 0.437 4.414 3.960 0.027 0.000 0.303 200 G HA3 0.437 4.414 3.960 0.027 0.000 0.303 200 G C -1.009 173.705 174.900 -0.310 0.000 1.293 200 G CA -0.181 44.594 45.100 -0.542 0.000 0.964 200 G HN 1.170 nan 8.290 nan 0.000 0.531 201 T N 2.559 117.041 114.554 -0.120 0.000 2.799 201 T HA 0.534 4.901 4.350 0.027 0.000 0.286 201 T C -1.347 173.449 174.700 0.160 0.000 0.973 201 T CA -0.760 61.360 62.100 0.034 0.000 1.035 201 T CB 2.009 70.916 68.868 0.066 0.000 0.932 201 T HN 0.248 nan 8.240 nan 0.000 0.469 202 P HA -0.146 nan 4.420 nan 0.000 0.216 202 P C 1.294 178.738 177.300 0.240 0.000 1.157 202 P CA 1.079 64.337 63.100 0.264 0.000 0.880 202 P CB 0.238 32.037 31.700 0.165 0.000 0.791 203 E N -2.244 118.096 120.200 0.234 0.000 2.171 203 E HA -0.196 4.171 4.350 0.027 0.000 0.197 203 E C 1.393 178.056 176.600 0.104 0.000 0.997 203 E CA 1.286 57.802 56.400 0.193 0.000 0.810 203 E CB -0.680 29.143 29.700 0.206 0.000 0.738 203 E HN 0.461 nan 8.360 nan 0.000 0.467 204 Y N -0.695 119.732 120.300 0.212 0.000 2.449 204 Y HA 0.239 4.805 4.550 0.027 0.000 0.254 204 Y C 0.239 176.284 175.900 0.241 0.000 1.140 204 Y CA -0.283 57.969 58.100 0.252 0.000 1.272 204 Y CB 0.396 38.962 38.460 0.175 0.000 1.114 204 Y HN -0.121 nan 8.280 nan 0.000 0.525 205 L N 1.032 122.368 121.223 0.190 0.000 2.462 205 L HA 0.242 4.598 4.340 0.027 0.000 0.272 205 L C 0.792 177.479 176.870 -0.305 0.000 1.166 205 L CA -0.610 54.197 54.840 -0.056 0.000 0.880 205 L CB 0.305 42.284 42.059 -0.133 0.000 1.142 205 L HN 0.082 nan 8.230 nan 0.000 0.473 206 A N 6.544 129.031 122.820 -0.555 0.000 2.466 206 A HA 0.237 4.574 4.320 0.027 0.000 0.238 206 A C -1.253 175.800 177.584 -0.886 0.000 1.074 206 A CA -0.983 50.365 52.037 -1.148 0.000 0.774 206 A CB -0.135 18.439 19.000 -0.710 0.000 1.015 206 A HN 0.647 nan 8.150 nan 0.000 0.498 207 P HA -0.242 nan 4.420 nan 0.000 0.215 207 P C 1.200 178.252 177.300 -0.414 0.000 1.157 207 P CA 1.818 64.546 63.100 -0.620 0.000 0.874 207 P CB -0.078 31.277 31.700 -0.575 0.000 0.790 208 E N 0.439 120.415 120.200 -0.374 0.000 2.204 208 E HA -0.156 4.210 4.350 0.027 0.000 0.195 208 E C 2.102 178.571 176.600 -0.217 0.000 0.990 208 E CA 1.075 57.340 56.400 -0.224 0.000 0.821 208 E CB -1.161 28.453 29.700 -0.143 0.000 0.750 208 E HN 0.295 nan 8.360 nan 0.000 0.477 209 I N 0.977 121.302 120.570 -0.410 0.000 2.202 209 I HA -0.232 3.954 4.170 0.027 0.000 0.242 209 I C 2.685 178.635 176.117 -0.279 0.000 1.091 209 I CA 0.995 62.033 61.300 -0.438 0.000 1.368 209 I CB -0.291 37.308 38.000 -0.669 0.000 1.058 209 I HN 0.006 nan 8.210 nan 0.000 0.410 210 I N 0.628 120.991 120.570 -0.344 0.000 2.264 210 I HA -0.276 3.911 4.170 0.027 0.000 0.248 210 I C 1.927 177.910 176.117 -0.224 0.000 1.111 210 I CA 1.480 62.572 61.300 -0.346 0.000 1.382 210 I CB -0.156 37.617 38.000 -0.379 0.000 1.060 210 I HN 0.195 nan 8.210 nan 0.000 0.418 211 L N -0.158 120.962 121.223 -0.171 0.000 2.627 211 L HA 0.126 4.482 4.340 0.027 0.000 0.232 211 L C 0.665 177.512 176.870 -0.038 0.000 1.150 211 L CA -0.097 54.683 54.840 -0.101 0.000 0.917 211 L CB -0.340 41.662 42.059 -0.094 0.000 1.104 211 L HN 0.108 nan 8.230 nan 0.000 0.445 212 S N 0.301 115.996 115.700 -0.009 0.000 3.697 212 S HA -0.182 4.304 4.470 0.027 0.000 0.388 212 S C 1.187 175.870 174.600 0.138 0.000 0.941 212 S CA 0.673 58.922 58.200 0.083 0.000 1.247 212 S CB -0.875 62.357 63.200 0.053 0.000 0.904 212 S HN 0.514 nan 8.310 nan 0.000 0.518 213 K N 0.295 120.778 120.400 0.138 0.000 2.391 213 K HA 0.347 4.684 4.320 0.027 0.000 0.197 213 K C 0.898 177.573 176.600 0.125 0.000 1.087 213 K CA 0.588 56.945 56.287 0.118 0.000 1.012 213 K CB 0.916 33.441 32.500 0.042 0.000 0.925 213 K HN 0.807 nan 8.250 nan 0.000 0.547 214 G N 1.553 110.385 108.800 0.054 0.000 3.039 214 G HA2 -0.207 3.770 3.960 0.027 0.000 0.686 214 G HA3 -0.207 3.770 3.960 0.027 0.000 0.686 214 G C -0.955 173.798 174.900 -0.246 0.000 1.066 214 G CA -0.401 44.422 45.100 -0.462 0.000 0.774 214 G HN 0.240 nan 8.290 nan 0.000 0.591 215 Y N 0.272 120.326 120.300 -0.410 0.000 2.689 215 Y HA 0.860 5.423 4.550 0.022 0.000 0.333 215 Y C -0.083 175.649 175.900 -0.281 0.000 1.190 215 Y CA -0.903 57.036 58.100 -0.269 0.000 1.063 215 Y CB 0.907 39.240 38.460 -0.211 0.000 1.294 215 Y HN 1.013 nan 8.280 nan 0.000 0.466 216 N N -1.139 117.556 118.700 -0.009 0.000 3.512 216 N HA 0.214 4.970 4.740 0.027 0.000 0.360 216 N C 0.339 175.816 175.510 -0.055 0.000 1.593 216 N CA -0.282 52.708 53.050 -0.100 0.000 0.672 216 N CB 0.012 38.419 38.487 -0.132 0.000 2.105 216 N HN 0.480 nan 8.380 nan 0.000 0.645 217 K N -2.177 118.098 120.400 -0.207 0.000 2.442 217 K HA 0.221 4.557 4.320 0.027 0.000 0.198 217 K C 1.766 178.202 176.600 -0.272 0.000 1.044 217 K CA 0.879 56.894 56.287 -0.453 0.000 0.948 217 K CB -1.662 30.249 32.500 -0.982 0.000 0.762 217 K HN 0.650 nan 8.250 nan 0.000 0.472 218 A N 1.712 124.531 122.820 -0.001 0.000 2.121 218 A HA 0.010 4.347 4.320 0.027 0.000 0.218 218 A C 2.440 180.146 177.584 0.204 0.000 1.154 218 A CA 1.320 53.496 52.037 0.232 0.000 0.679 218 A CB -0.901 18.238 19.000 0.233 0.000 0.795 218 A HN 0.670 nan 8.150 nan 0.000 0.458 219 V N -2.289 117.658 119.914 0.056 0.000 2.626 219 V HA -0.186 3.951 4.120 0.027 0.000 0.252 219 V C 1.624 177.771 176.094 0.089 0.000 1.067 219 V CA 2.288 64.599 62.300 0.017 0.000 1.081 219 V CB -0.727 30.971 31.823 -0.208 0.000 0.686 219 V HN 0.362 nan 8.190 nan 0.000 0.468 220 D N -0.022 120.339 120.400 -0.067 0.000 2.144 220 D HA -0.114 4.543 4.640 0.027 0.000 0.200 220 D C 1.814 178.174 176.300 0.099 0.000 0.978 220 D CA 1.748 55.623 54.000 -0.209 0.000 0.833 220 D CB -0.300 39.967 40.800 -0.888 0.000 0.961 220 D HN 0.733 nan 8.370 nan 0.000 0.470 221 W N 0.443 121.939 121.300 0.327 0.000 2.436 221 W HA -0.064 4.610 4.660 0.023 0.000 0.284 221 W C 2.370 179.100 176.519 0.353 0.000 1.225 221 W CA -0.340 57.235 57.345 0.384 0.000 1.271 221 W CB -0.335 29.321 29.460 0.327 0.000 1.114 221 W HN 0.059 nan 8.180 nan 0.000 0.559 222 W N 1.546 123.072 121.300 0.376 0.000 2.333 222 W HA -0.268 4.405 4.660 0.021 0.000 0.316 222 W C 2.079 178.759 176.519 0.269 0.000 1.215 222 W CA 2.556 60.053 57.345 0.254 0.000 1.278 222 W CB -0.949 28.596 29.460 0.142 0.000 1.154 222 W HN -0.091 nan 8.180 nan 0.000 0.486 223 A N 0.993 124.147 122.820 0.558 0.000 1.978 223 A HA -0.237 4.099 4.320 0.027 0.000 0.220 223 A C 1.983 179.863 177.584 0.492 0.000 1.170 223 A CA 1.898 54.266 52.037 0.551 0.000 0.636 223 A CB -1.131 18.198 19.000 0.547 0.000 0.810 223 A HN 0.389 nan 8.150 nan 0.000 0.448 224 L N 0.045 121.563 121.223 0.492 0.000 2.056 224 L HA 0.014 4.371 4.340 0.027 0.000 0.207 224 L C 2.346 179.384 176.870 0.280 0.000 1.078 224 L CA 2.350 57.456 54.840 0.442 0.000 0.749 224 L CB -1.141 41.275 42.059 0.596 0.000 0.901 224 L HN 0.267 nan 8.230 nan 0.000 0.433 225 G N -0.883 108.015 108.800 0.164 0.000 2.440 225 G HA2 -0.206 3.771 3.960 0.027 0.000 0.218 225 G HA3 -0.206 3.771 3.960 0.027 0.000 0.218 225 G C 1.514 176.391 174.900 -0.039 0.000 1.154 225 G CA 1.132 46.224 45.100 -0.014 0.000 0.767 225 G HN 0.347 nan 8.290 nan 0.000 0.552 226 V N 0.700 120.560 119.914 -0.089 0.000 2.295 226 V HA -0.152 3.984 4.120 0.027 0.000 0.246 226 V C 2.676 178.805 176.094 0.058 0.000 1.049 226 V CA 1.725 63.925 62.300 -0.168 0.000 1.024 226 V CB -0.519 31.023 31.823 -0.468 0.000 0.648 226 V HN 0.369 nan 8.190 nan 0.000 0.447 227 L N -0.155 121.255 121.223 0.312 0.000 1.994 227 L HA -0.132 4.224 4.340 0.027 0.000 0.208 227 L C 2.207 179.220 176.870 0.239 0.000 1.071 227 L CA 1.894 56.976 54.840 0.402 0.000 0.745 227 L CB -0.435 41.862 42.059 0.396 0.000 0.892 227 L HN 0.193 nan 8.230 nan 0.000 0.431 228 I N -1.521 119.153 120.570 0.172 0.000 2.163 228 I HA -0.359 3.827 4.170 0.027 0.000 0.243 228 I C 2.397 178.515 176.117 0.003 0.000 1.085 228 I CA 1.783 63.119 61.300 0.059 0.000 1.347 228 I CB -0.486 37.459 38.000 -0.091 0.000 1.044 228 I HN 0.378 nan 8.210 nan 0.000 0.408 229 Y N 1.528 121.780 120.300 -0.079 0.000 2.128 229 Y HA -0.311 4.256 4.550 0.027 0.000 0.284 229 Y C 2.558 178.470 175.900 0.019 0.000 1.154 229 Y CA 2.118 60.219 58.100 0.002 0.000 1.149 229 Y CB -0.379 38.080 38.460 -0.001 0.000 0.976 229 Y HN 0.200 nan 8.280 nan 0.000 0.505 230 E N -0.409 119.978 120.200 0.313 0.000 2.077 230 E HA -0.224 4.143 4.350 0.027 0.000 0.193 230 E C 2.200 178.796 176.600 -0.007 0.000 0.989 230 E CA 1.507 58.008 56.400 0.168 0.000 0.800 230 E CB -0.207 29.601 29.700 0.180 0.000 0.746 230 E HN 0.535 nan 8.360 nan 0.000 0.452 231 M N -0.013 119.596 119.600 0.015 0.000 2.149 231 M HA -0.170 4.326 4.480 0.027 0.000 0.261 231 M C 2.316 178.548 176.300 -0.114 0.000 1.064 231 M CA 1.651 56.911 55.300 -0.066 0.000 1.102 231 M CB -0.114 32.608 32.600 0.204 0.000 1.369 231 M HN 0.208 nan 8.290 nan 0.000 0.408 232 A N -0.802 121.978 122.820 -0.066 0.000 2.095 232 A HA 0.340 4.676 4.320 0.027 0.000 0.212 232 A C 2.128 179.807 177.584 0.159 0.000 1.162 232 A CA 1.107 53.119 52.037 -0.043 0.000 0.753 232 A CB -0.288 18.491 19.000 -0.368 0.000 0.840 232 A HN 0.450 nan 8.150 nan 0.000 0.468 233 A N -2.213 120.614 122.820 0.012 0.000 2.085 233 A HA 0.449 4.785 4.320 0.027 0.000 0.208 233 A C 1.847 179.203 177.584 -0.380 0.000 1.191 233 A CA 1.250 53.141 52.037 -0.244 0.000 0.799 233 A CB -0.340 18.127 19.000 -0.889 0.000 0.877 233 A HN 1.718 nan 8.150 nan 0.000 0.473 234 G N -2.077 106.545 108.800 -0.298 0.000 2.175 234 G HA2 -0.254 3.723 3.960 0.027 0.000 0.244 234 G HA3 -0.254 3.723 3.960 0.027 0.000 0.244 234 G C 0.065 174.901 174.900 -0.106 0.000 0.982 234 G CA 0.718 45.687 45.100 -0.218 0.000 0.641 234 G HN 1.539 nan 8.290 nan 0.000 0.527 235 Y N -1.565 118.740 120.300 0.008 0.000 2.588 235 Y HA 0.844 5.410 4.550 0.027 0.000 0.343 235 Y C -2.865 173.125 175.900 0.150 0.000 1.065 235 Y CA -3.055 55.029 58.100 -0.027 0.000 1.038 235 Y CB 0.885 39.258 38.460 -0.145 0.000 1.297 235 Y HN 0.075 nan 8.280 nan 0.000 0.467 236 P HA 0.240 nan 4.420 nan 0.000 0.278 236 P C -2.305 174.941 177.300 -0.090 0.000 1.258 236 P CA -2.022 61.136 63.100 0.096 0.000 0.811 236 P CB 1.599 33.330 31.700 0.052 0.000 1.063 237 P HA -0.027 nan 4.420 nan 0.000 0.222 237 P C -0.375 176.298 177.300 -1.044 0.000 1.147 237 P CA 1.386 63.592 63.100 -1.491 0.000 0.790 237 P CB -0.013 30.491 31.700 -1.994 0.000 0.780 238 F N 0.689 120.561 119.950 -0.131 0.000 2.671 238 F HA 0.451 4.994 4.527 0.027 0.000 0.332 238 F C -0.071 175.768 175.800 0.066 0.000 1.189 238 F CA -1.189 56.760 58.000 -0.084 0.000 0.988 238 F CB 1.118 40.082 39.000 -0.060 0.000 1.258 238 F HN -0.197 nan 8.300 nan 0.000 0.471 239 F N 0.808 120.798 119.950 0.067 0.000 2.711 239 F HA 0.996 5.540 4.527 0.027 0.000 0.313 239 F C -1.103 174.690 175.800 -0.012 0.000 1.141 239 F CA -1.538 56.476 58.000 0.023 0.000 0.941 239 F CB 1.503 40.515 39.000 0.019 0.000 1.349 239 F HN 0.785 nan 8.300 nan 0.000 0.464 240 A N 1.114 124.077 122.820 0.239 0.000 2.479 240 A HA 0.363 4.699 4.320 0.027 0.000 0.297 240 A C -0.693 176.949 177.584 0.097 0.000 0.967 240 A CA -0.319 51.759 52.037 0.069 0.000 0.606 240 A CB -0.026 18.929 19.000 -0.074 0.000 1.382 240 A HN 0.759 nan 8.150 nan 0.000 0.457 241 D N 0.160 120.590 120.400 0.050 0.000 2.219 241 D HA 0.237 4.893 4.640 0.027 0.000 0.205 241 D C 1.116 177.417 176.300 0.001 0.000 0.970 241 D CA 2.306 56.328 54.000 0.037 0.000 0.851 241 D CB 0.209 41.023 40.800 0.024 0.000 0.943 241 D HN 1.049 nan 8.370 nan 0.000 0.488 242 Q N 0.268 120.046 119.800 -0.036 0.000 2.340 242 Q HA 0.385 4.741 4.340 0.027 0.000 0.268 242 Q C -2.252 173.654 176.000 -0.157 0.000 1.031 242 Q CA -1.653 54.108 55.803 -0.070 0.000 0.804 242 Q CB 1.702 nan 28.738 nan 0.000 1.286 242 Q HN -0.170 nan 8.270 nan 0.000 0.448 243 P HA -0.214 nan 4.420 nan 0.000 0.218 243 P C 1.377 178.142 177.300 -0.893 0.000 1.154 243 P CA 1.522 64.322 63.100 -0.500 0.000 0.872 243 P CB 0.146 31.660 31.700 -0.311 0.000 0.790 244 I N -0.719 119.588 120.570 -0.438 0.000 2.264 244 I HA -0.343 3.844 4.170 0.027 0.000 0.248 244 I C 1.913 177.903 176.117 -0.213 0.000 1.111 244 I CA 1.772 62.931 61.300 -0.235 0.000 1.382 244 I CB -0.240 37.744 38.000 -0.026 0.000 1.060 244 I HN -0.015 nan 8.210 nan 0.000 0.418 245 Q N 0.559 120.239 119.800 -0.199 0.000 2.172 245 Q HA -0.109 4.247 4.340 0.027 0.000 0.200 245 Q C 2.248 178.156 176.000 -0.153 0.000 0.964 245 Q CA 1.606 57.328 55.803 -0.135 0.000 0.855 245 Q CB -0.113 28.563 28.738 -0.103 0.000 0.918 245 Q HN 0.575 nan 8.270 nan 0.000 0.444 246 I N -0.006 120.422 120.570 -0.236 0.000 2.226 246 I HA -0.292 3.895 4.170 0.027 0.000 0.245 246 I C 1.673 177.714 176.117 -0.127 0.000 1.100 246 I CA 1.232 62.429 61.300 -0.173 0.000 1.374 246 I CB -0.249 37.627 38.000 -0.207 0.000 1.057 246 I HN 0.197 nan 8.210 nan 0.000 0.413 247 Y N 0.689 120.941 120.300 -0.080 0.000 2.242 247 Y HA -0.148 4.419 4.550 0.028 0.000 0.291 247 Y C 2.481 178.292 175.900 -0.148 0.000 1.137 247 Y CA 0.505 58.527 58.100 -0.130 0.000 1.181 247 Y CB -1.054 37.344 38.460 -0.104 0.000 0.989 247 Y HN 0.193 nan 8.280 nan 0.000 0.527 248 E N 0.637 120.849 120.200 0.019 0.000 2.038 248 E HA -0.231 4.135 4.350 0.027 0.000 0.195 248 E C 2.002 178.561 176.600 -0.069 0.000 1.000 248 E CA 1.635 58.019 56.400 -0.028 0.000 0.803 248 E CB -0.095 29.584 29.700 -0.034 0.000 0.750 248 E HN 0.449 nan 8.360 nan 0.000 0.448 249 K N 0.167 120.520 120.400 -0.078 0.000 2.097 249 K HA -0.112 4.224 4.320 0.027 0.000 0.206 249 K C 2.098 178.522 176.600 -0.293 0.000 1.049 249 K CA 0.958 57.206 56.287 -0.064 0.000 0.933 249 K CB -0.069 32.464 32.500 0.056 0.000 0.717 249 K HN 0.151 nan 8.250 nan 0.000 0.442 250 I N 0.888 121.135 120.570 -0.537 0.000 2.252 250 I HA -0.246 3.940 4.170 0.027 0.000 0.245 250 I C 2.311 178.160 176.117 -0.446 0.000 1.102 250 I CA 1.042 61.805 61.300 -0.894 0.000 1.385 250 I CB -0.369 37.273 38.000 -0.597 0.000 1.064 250 I HN 0.028 nan 8.210 nan 0.000 0.414 251 V N -1.833 117.926 119.914 -0.259 0.000 2.667 251 V HA -0.156 3.980 4.120 0.027 0.000 0.252 251 V C 2.522 178.554 176.094 -0.103 0.000 1.065 251 V CA 1.757 63.953 62.300 -0.173 0.000 1.083 251 V CB -0.754 30.991 31.823 -0.129 0.000 0.692 251 V HN 0.503 nan 8.190 nan 0.000 0.468 252 S N 1.630 117.281 115.700 -0.083 0.000 2.368 252 S HA 0.097 4.583 4.470 0.027 0.000 0.224 252 S C 1.754 176.364 174.600 0.017 0.000 1.029 252 S CA 1.141 59.326 58.200 -0.025 0.000 0.988 252 S CB -1.333 61.861 63.200 -0.010 0.000 0.838 252 S HN 2.195 nan 8.310 nan 0.000 0.462 253 G N 1.628 110.452 108.800 0.041 0.000 2.363 253 G HA2 -0.237 3.740 3.960 0.027 0.000 0.286 253 G HA3 -0.237 3.740 3.960 0.027 0.000 0.286 253 G C -0.367 174.627 174.900 0.157 0.000 0.975 253 G CA 0.401 45.611 45.100 0.184 0.000 1.309 253 G HN 0.654 nan 8.290 nan 0.000 0.491 254 K N 0.608 121.112 120.400 0.173 0.000 2.579 254 K HA 0.442 4.779 4.320 0.027 0.000 0.225 254 K C 0.164 176.757 176.600 -0.012 0.000 0.992 254 K CA -0.733 55.588 56.287 0.057 0.000 1.018 254 K CB 1.855 34.369 32.500 0.023 0.000 1.249 254 K HN 0.183 nan 8.250 nan 0.000 0.489 255 V N 2.127 121.954 119.914 -0.145 0.000 2.465 255 V HA 0.317 4.454 4.120 0.027 0.000 0.279 255 V C 0.427 176.190 176.094 -0.551 0.000 1.045 255 V CA -0.871 61.145 62.300 -0.474 0.000 0.938 255 V CB 1.196 32.613 31.823 -0.677 0.000 0.986 255 V HN 0.417 nan 8.190 nan 0.000 0.467 256 R N 3.192 123.394 120.500 -0.496 0.000 2.407 256 R HA 0.648 5.005 4.340 0.027 0.000 0.303 256 R C -0.914 175.141 176.300 -0.408 0.000 0.981 256 R CA -0.606 55.275 56.100 -0.364 0.000 0.905 256 R CB 1.415 31.605 30.300 -0.182 0.000 1.099 256 R HN 0.557 nan 8.270 nan 0.000 0.459 257 F N 2.030 121.913 119.950 -0.110 0.000 2.458 257 F HA 0.563 5.105 4.527 0.025 0.000 0.330 257 F C -1.502 173.991 175.800 -0.512 0.000 1.082 257 F CA -2.800 54.989 58.000 -0.353 0.000 0.995 257 F CB 0.837 39.685 39.000 -0.253 0.000 1.170 257 F HN 0.386 nan 8.300 nan 0.000 0.478 258 P HA 0.102 nan 4.420 nan 0.000 0.272 258 P C 0.518 177.519 177.300 -0.498 0.000 1.223 258 P CA -0.188 62.513 63.100 -0.664 0.000 0.784 258 P CB 0.736 31.763 31.700 -1.122 0.000 0.923 259 S N 1.290 116.840 115.700 -0.250 0.000 2.400 259 S HA -0.260 4.226 4.470 0.027 0.000 0.232 259 S C 1.638 176.213 174.600 -0.041 0.000 1.025 259 S CA 1.575 59.716 58.200 -0.098 0.000 0.993 259 S CB -1.480 61.707 63.200 -0.022 0.000 0.808 259 S HN 0.728 nan 8.310 nan 0.000 0.478 260 H N -0.079 118.999 119.070 0.014 0.000 2.491 260 H HA 0.254 4.827 4.556 0.028 0.000 0.290 260 H C 0.075 175.513 175.328 0.183 0.000 1.050 260 H CA 0.005 56.100 56.048 0.077 0.000 1.309 260 H CB -0.833 28.971 29.762 0.069 0.000 1.392 260 H HN 0.304 nan 8.280 nan 0.000 0.554 261 F N 3.099 122.924 119.950 -0.207 0.000 2.578 261 F HA 0.082 4.625 4.527 0.026 0.000 0.381 261 F C 1.036 176.771 175.800 -0.109 0.000 1.069 261 F CA -0.579 57.325 58.000 -0.160 0.000 1.231 261 F CB -0.021 38.790 39.000 -0.315 0.000 1.086 261 F HN 0.319 nan 8.300 nan 0.000 0.564 262 S N 1.182 116.935 115.700 0.088 0.000 2.584 262 S HA 0.055 4.542 4.470 0.027 0.000 0.270 262 S C 1.408 175.997 174.600 -0.018 0.000 1.346 262 S CA -0.145 58.085 58.200 0.049 0.000 1.018 262 S CB 1.141 64.394 63.200 0.088 0.000 0.899 262 S HN 0.709 nan 8.310 nan 0.000 0.542 263 S N 1.046 116.741 115.700 -0.009 0.000 2.399 263 S HA -0.153 4.333 4.470 0.027 0.000 0.231 263 S C 1.146 175.728 174.600 -0.030 0.000 1.022 263 S CA 1.421 59.597 58.200 -0.041 0.000 0.983 263 S CB -0.846 62.345 63.200 -0.015 0.000 0.803 263 S HN 0.764 nan 8.310 nan 0.000 0.480 264 D N 1.302 121.732 120.400 0.049 0.000 2.097 264 D HA -0.072 4.584 4.640 0.027 0.000 0.195 264 D C 1.927 178.233 176.300 0.010 0.000 0.989 264 D CA 1.077 55.172 54.000 0.158 0.000 0.827 264 D CB -0.584 40.391 40.800 0.291 0.000 0.966 264 D HN 0.405 nan 8.370 nan 0.000 0.456 265 L N 1.568 122.662 121.223 -0.215 0.000 2.017 265 L HA -0.150 4.207 4.340 0.027 0.000 0.208 265 L C 1.959 178.446 176.870 -0.639 0.000 1.073 265 L CA 1.785 56.154 54.840 -0.785 0.000 0.745 265 L CB -0.465 41.087 42.059 -0.845 0.000 0.894 265 L HN -0.135 nan 8.230 nan 0.000 0.432 266 K N -0.618 119.459 120.400 -0.539 0.000 2.074 266 K HA -0.258 4.078 4.320 0.027 0.000 0.209 266 K C 1.866 178.153 176.600 -0.522 0.000 1.048 266 K CA 1.941 57.732 56.287 -0.826 0.000 0.926 266 K CB -0.363 31.656 32.500 -0.802 0.000 0.713 266 K HN 0.508 nan 8.250 nan 0.000 0.444 267 D N 0.805 121.038 120.400 -0.279 0.000 2.149 267 D HA -0.093 4.563 4.640 0.027 0.000 0.201 267 D C 1.906 178.073 176.300 -0.222 0.000 0.972 267 D CA 0.399 54.326 54.000 -0.122 0.000 0.835 267 D CB 0.126 40.977 40.800 0.084 0.000 0.966 267 D HN 0.022 nan 8.370 nan 0.000 0.476 268 L N 0.251 121.214 121.223 -0.434 0.000 2.012 268 L HA -0.168 4.188 4.340 0.027 0.000 0.210 268 L C 2.194 178.812 176.870 -0.419 0.000 1.073 268 L CA 1.217 55.660 54.840 -0.662 0.000 0.748 268 L CB -0.270 41.352 42.059 -0.728 0.000 0.891 268 L HN 0.291 nan 8.230 nan 0.000 0.431 269 L N -1.122 119.898 121.223 -0.339 0.000 2.156 269 L HA -0.157 4.200 4.340 0.027 0.000 0.208 269 L C 2.700 179.537 176.870 -0.055 0.000 1.095 269 L CA 0.743 55.496 54.840 -0.145 0.000 0.770 269 L CB -0.417 41.676 42.059 0.057 0.000 0.914 269 L HN 0.212 nan 8.230 nan 0.000 0.439 270 R N 0.209 120.683 120.500 -0.044 0.000 2.115 270 R HA -0.115 4.242 4.340 0.027 0.000 0.230 270 R C 1.710 177.931 176.300 -0.131 0.000 1.111 270 R CA 1.471 57.575 56.100 0.006 0.000 0.976 270 R CB -0.286 30.030 30.300 0.026 0.000 0.870 270 R HN 0.458 nan 8.270 nan 0.000 0.445 271 N N -0.145 118.362 118.700 -0.323 0.000 2.416 271 N HA 0.014 4.771 4.740 0.027 0.000 0.177 271 N C 1.439 176.757 175.510 -0.320 0.000 1.036 271 N CA 0.426 53.145 53.050 -0.551 0.000 0.901 271 N CB 0.257 37.843 38.487 -1.501 0.000 0.976 271 N HN 0.090 nan 8.380 nan 0.000 0.444 272 L N -0.026 121.079 121.223 -0.196 0.000 2.145 272 L HA 0.130 4.486 4.340 0.027 0.000 0.201 272 L C 0.480 177.296 176.870 -0.089 0.000 1.075 272 L CA 0.512 55.335 54.840 -0.029 0.000 0.773 272 L CB -0.045 42.019 42.059 0.009 0.000 0.936 272 L HN 0.104 nan 8.230 nan 0.000 0.451 273 L N 1.463 122.499 121.223 -0.311 0.000 2.533 273 L HA 0.114 4.470 4.340 0.027 0.000 0.239 273 L C -0.174 176.628 176.870 -0.114 0.000 1.376 273 L CA -0.195 54.196 54.840 -0.748 0.000 1.240 273 L CB -0.512 41.134 42.059 -0.689 0.000 1.487 273 L HN 0.186 nan 8.230 nan 0.000 0.419 274 Q N -0.128 119.820 119.800 0.246 0.000 2.333 274 Q HA 0.246 4.602 4.340 0.027 0.000 0.268 274 Q C 0.383 176.651 176.000 0.447 0.000 1.007 274 Q CA -0.344 55.633 55.803 0.290 0.000 0.810 274 Q CB 2.121 30.944 28.738 0.142 0.000 1.264 274 Q HN 0.168 nan 8.270 nan 0.000 0.452 275 V N 2.360 122.468 119.914 0.323 0.000 2.626 275 V HA -0.072 4.065 4.120 0.027 0.000 0.252 275 V C 0.574 176.722 176.094 0.091 0.000 1.067 275 V CA 1.681 64.076 62.300 0.157 0.000 1.081 275 V CB -0.272 31.598 31.823 0.078 0.000 0.686 275 V HN 0.785 nan 8.190 nan 0.000 0.468 276 D N 0.045 120.511 120.400 0.110 0.000 2.359 276 D HA 0.197 4.853 4.640 0.027 0.000 0.230 276 D C 0.875 177.234 176.300 0.098 0.000 1.118 276 D CA -0.171 53.877 54.000 0.080 0.000 0.844 276 D CB 1.444 42.288 40.800 0.072 0.000 1.059 276 D HN 0.132 nan 8.370 nan 0.000 0.493 277 L N 2.844 124.116 121.223 0.082 0.000 2.265 277 L HA -0.127 4.229 4.340 0.027 0.000 0.215 277 L C 2.527 179.453 176.870 0.094 0.000 1.117 277 L CA 1.421 56.318 54.840 0.096 0.000 0.782 277 L CB -0.525 41.576 42.059 0.070 0.000 0.914 277 L HN 0.511 nan 8.230 nan 0.000 0.441 278 T N -3.489 111.111 114.554 0.077 0.000 3.072 278 T HA -0.105 4.262 4.350 0.027 0.000 0.266 278 T C 1.508 176.265 174.700 0.095 0.000 1.127 278 T CA 0.878 63.023 62.100 0.074 0.000 1.107 278 T CB -0.056 68.846 68.868 0.056 0.000 0.910 278 T HN 0.365 nan 8.240 nan 0.000 0.513 279 K N -0.328 120.139 120.400 0.113 0.000 2.440 279 K HA 0.264 4.601 4.320 0.027 0.000 0.207 279 K C 0.746 177.452 176.600 0.176 0.000 1.112 279 K CA -0.467 55.901 56.287 0.136 0.000 1.036 279 K CB 0.806 33.366 32.500 0.100 0.000 0.935 279 K HN 0.168 nan 8.250 nan 0.000 0.564 280 R N 1.554 122.165 120.500 0.184 0.000 2.347 280 R HA 0.099 4.455 4.340 0.027 0.000 0.304 280 R C -0.575 175.908 176.300 0.305 0.000 1.072 280 R CA -0.329 55.902 56.100 0.218 0.000 0.980 280 R CB 0.288 30.738 30.300 0.250 0.000 0.986 280 R HN -0.215 nan 8.270 nan 0.000 0.448 281 F N 2.107 122.068 119.950 0.018 0.000 2.545 281 F HA 0.140 4.677 4.527 0.017 0.000 0.348 281 F C 1.825 177.463 175.800 -0.270 0.000 1.163 281 F CA 1.015 58.959 58.000 -0.095 0.000 1.331 281 F CB 0.669 39.612 39.000 -0.094 0.000 1.138 281 F HN 0.885 nan 8.300 nan 0.000 0.602 282 G N 2.136 110.703 108.800 -0.387 0.000 2.304 282 G HA2 -0.409 3.568 3.960 0.027 0.000 0.252 282 G HA3 -0.409 3.568 3.960 0.027 0.000 0.252 282 G C 1.106 175.904 174.900 -0.169 0.000 1.014 282 G CA 0.663 45.234 45.100 -0.881 0.000 0.619 282 G HN 0.630 nan 8.290 nan 0.000 0.525 283 N N -0.099 118.620 118.700 0.032 0.000 2.254 283 N HA 0.350 5.106 4.740 0.027 0.000 0.190 283 N C 1.268 176.817 175.510 0.065 0.000 1.107 283 N CA 0.048 53.172 53.050 0.123 0.000 0.869 283 N CB 0.038 38.630 38.487 0.175 0.000 0.983 283 N HN 0.551 nan 8.380 nan 0.000 0.487 284 L N -0.109 121.129 121.223 0.024 0.000 2.600 284 L HA 0.302 4.658 4.340 0.027 0.000 0.221 284 L C 2.188 179.050 176.870 -0.012 0.000 1.197 284 L CA -0.146 54.703 54.840 0.014 0.000 0.838 284 L CB -0.074 41.988 42.059 0.005 0.000 1.474 284 L HN 0.007 nan 8.230 nan 0.000 0.514 285 K N 0.138 120.529 120.400 -0.014 0.000 2.009 285 K HA -0.191 4.145 4.320 0.027 0.000 0.210 285 K C 1.484 178.059 176.600 -0.042 0.000 1.049 285 K CA 2.342 58.617 56.287 -0.020 0.000 0.929 285 K CB -1.198 31.294 32.500 -0.014 0.000 0.714 285 K HN 0.665 nan 8.250 nan 0.000 0.440 286 N N -0.160 118.497 118.700 -0.072 0.000 2.571 286 N HA 0.178 4.934 4.740 0.027 0.000 0.189 286 N C 1.309 176.744 175.510 -0.125 0.000 1.154 286 N CA 0.847 53.837 53.050 -0.100 0.000 0.907 286 N CB 0.005 38.414 38.487 -0.130 0.000 0.977 286 N HN 0.769 nan 8.380 nan 0.000 0.449 287 G N 0.478 109.213 108.800 -0.108 0.000 2.685 287 G HA2 -0.411 3.566 3.960 0.027 0.000 0.329 287 G HA3 -0.411 3.566 3.960 0.027 0.000 0.329 287 G C 1.053 175.817 174.900 -0.227 0.000 1.271 287 G CA 0.656 45.691 45.100 -0.107 0.000 1.003 287 G HN 0.267 nan 8.290 nan 0.000 0.549 288 V N 1.664 121.461 119.914 -0.195 0.000 2.871 288 V HA -0.020 4.117 4.120 0.027 0.000 0.256 288 V C 2.425 178.309 176.094 -0.350 0.000 1.082 288 V CA 2.641 64.752 62.300 -0.314 0.000 1.105 288 V CB -0.721 31.030 31.823 -0.120 0.000 0.713 288 V HN 0.630 nan 8.190 nan 0.000 0.473 289 N N 0.143 118.678 118.700 -0.276 0.000 2.289 289 N HA -0.171 4.585 4.740 0.027 0.000 0.184 289 N C 1.264 176.609 175.510 -0.275 0.000 1.016 289 N CA 1.365 54.256 53.050 -0.265 0.000 0.872 289 N CB -0.106 38.269 38.487 -0.187 0.000 0.973 289 N HN 0.493 nan 8.380 nan 0.000 0.433 290 D N 0.749 120.924 120.400 -0.376 0.000 2.178 290 D HA -0.085 4.571 4.640 0.027 0.000 0.201 290 D C 1.808 177.829 176.300 -0.465 0.000 0.980 290 D CA 0.782 54.435 54.000 -0.577 0.000 0.842 290 D CB -0.000 40.170 40.800 -1.050 0.000 0.948 290 D HN 0.380 nan 8.370 nan 0.000 0.472 291 I N 0.767 121.147 120.570 -0.317 0.000 2.277 291 I HA -0.165 4.021 4.170 0.027 0.000 0.243 291 I C 2.242 178.427 176.117 0.114 0.000 1.094 291 I CA 0.789 62.088 61.300 -0.002 0.000 1.393 291 I CB -0.006 37.898 38.000 -0.160 0.000 1.078 291 I HN -0.117 nan 8.210 nan 0.000 0.417 292 K N 0.687 120.973 120.400 -0.191 0.000 2.097 292 K HA -0.065 4.271 4.320 0.027 0.000 0.205 292 K C 1.102 177.825 176.600 0.205 0.000 1.050 292 K CA 1.027 57.185 56.287 -0.215 0.000 0.938 292 K CB -0.313 31.657 32.500 -0.883 0.000 0.718 292 K HN 0.300 nan 8.250 nan 0.000 0.442 293 N N 0.723 119.484 118.700 0.101 0.000 2.383 293 N HA -0.062 4.694 4.740 0.027 0.000 0.192 293 N C 0.138 175.776 175.510 0.213 0.000 1.141 293 N CA 0.247 53.380 53.050 0.138 0.000 0.851 293 N CB -0.118 38.383 38.487 0.023 0.000 0.976 293 N HN 0.261 nan 8.380 nan 0.000 0.465 294 H N 0.874 120.109 119.070 0.274 0.000 2.629 294 H HA 0.050 4.621 4.556 0.026 0.000 0.357 294 H C 0.913 176.432 175.328 0.319 0.000 1.121 294 H CA 0.301 56.543 56.048 0.324 0.000 1.406 294 H CB 1.373 31.408 29.762 0.455 0.000 1.456 294 H HN -0.209 nan 8.280 nan 0.000 0.579 295 K N 3.098 123.391 120.400 -0.178 0.000 2.113 295 K HA -0.208 4.128 4.320 0.027 0.000 0.208 295 K C 1.745 178.487 176.600 0.237 0.000 1.047 295 K CA 1.562 57.852 56.287 0.005 0.000 0.928 295 K CB -0.658 31.763 32.500 -0.131 0.000 0.716 295 K HN 0.753 nan 8.250 nan 0.000 0.446 296 W N -0.407 121.060 121.300 0.277 0.000 2.425 296 W HA 0.055 4.732 4.660 0.029 0.000 0.277 296 W C 0.863 177.296 176.519 -0.144 0.000 1.231 296 W CA 0.722 58.059 57.345 -0.014 0.000 1.248 296 W CB -0.034 29.312 29.460 -0.190 0.000 1.117 296 W HN 0.172 nan 8.180 nan 0.000 0.568 297 F N 0.021 120.147 119.950 0.294 0.000 2.660 297 F HA 0.312 4.854 4.527 0.025 0.000 0.297 297 F C 1.913 177.745 175.800 0.053 0.000 1.132 297 F CA 0.312 58.384 58.000 0.120 0.000 1.372 297 F CB -0.940 38.316 39.000 0.427 0.000 1.003 297 F HN -0.061 nan 8.300 nan 0.000 0.524 298 A N -0.137 122.771 122.820 0.147 0.000 1.930 298 A HA -0.162 4.174 4.320 0.027 0.000 0.217 298 A C 2.278 179.875 177.584 0.022 0.000 1.175 298 A CA 2.056 54.153 52.037 0.100 0.000 0.627 298 A CB -1.098 17.934 19.000 0.054 0.000 0.815 298 A HN 0.347 nan 8.150 nan 0.000 0.443 299 T N -2.935 111.585 114.554 -0.057 0.000 3.215 299 T HA 0.102 4.469 4.350 0.027 0.000 0.254 299 T C 0.465 175.082 174.700 -0.138 0.000 1.149 299 T CA 0.780 62.822 62.100 -0.097 0.000 1.042 299 T CB -0.681 68.102 68.868 -0.142 0.000 0.966 299 T HN 0.155 nan 8.240 nan 0.000 0.534 300 T N 3.185 117.639 114.554 -0.167 0.000 2.743 300 T HA 0.222 4.588 4.350 0.027 0.000 0.293 300 T C -0.494 173.957 174.700 -0.415 0.000 0.945 300 T CA -0.478 61.398 62.100 -0.374 0.000 1.030 300 T CB 0.980 69.465 68.868 -0.639 0.000 0.912 300 T HN 0.207 nan 8.240 nan 0.000 0.483 301 D N 2.647 122.871 120.400 -0.292 0.000 2.422 301 D HA 0.128 4.784 4.640 0.027 0.000 0.227 301 D C 0.305 176.536 176.300 -0.116 0.000 1.190 301 D CA -0.575 53.343 54.000 -0.137 0.000 0.905 301 D CB 0.392 41.165 40.800 -0.046 0.000 1.034 301 D HN 0.610 nan 8.370 nan 0.000 0.507 302 W N 2.961 124.288 121.300 0.045 0.000 2.388 302 W HA -0.026 4.652 4.660 0.030 0.000 0.294 302 W C 2.191 178.759 176.519 0.083 0.000 1.212 302 W CA 0.040 57.416 57.345 0.053 0.000 1.271 302 W CB -0.133 29.338 29.460 0.019 0.000 1.126 302 W HN 0.442 nan 8.180 nan 0.000 0.535 303 I N -0.062 120.664 120.570 0.259 0.000 2.353 303 I HA -0.236 3.950 4.170 0.027 0.000 0.248 303 I C 2.523 178.743 176.117 0.171 0.000 1.119 303 I CA 1.211 62.620 61.300 0.181 0.000 1.417 303 I CB -0.616 37.445 38.000 0.100 0.000 1.078 303 I HN -0.042 nan 8.210 nan 0.000 0.421 304 A N 0.862 123.755 122.820 0.123 0.000 1.969 304 A HA -0.136 4.201 4.320 0.027 0.000 0.218 304 A C 2.243 179.918 177.584 0.151 0.000 1.169 304 A CA 1.096 53.194 52.037 0.100 0.000 0.635 304 A CB -0.478 18.558 19.000 0.060 0.000 0.810 304 A HN 0.282 nan 8.150 nan 0.000 0.445 305 I N -1.521 119.158 120.570 0.183 0.000 2.142 305 I HA -0.237 3.950 4.170 0.027 0.000 0.240 305 I C 2.423 178.775 176.117 0.391 0.000 1.078 305 I CA 1.747 63.213 61.300 0.276 0.000 1.343 305 I CB -1.371 36.717 38.000 0.146 0.000 1.046 305 I HN 0.567 nan 8.210 nan 0.000 0.405 306 Y N 2.120 122.548 120.300 0.214 0.000 2.193 306 Y HA -0.275 4.291 4.550 0.028 0.000 0.285 306 Y C 2.468 178.264 175.900 -0.173 0.000 1.166 306 Y CA 1.856 59.954 58.100 -0.004 0.000 1.181 306 Y CB -0.294 38.107 38.460 -0.098 0.000 0.976 306 Y HN 0.289 nan 8.280 nan 0.000 0.520 307 Q N -0.093 119.642 119.800 -0.108 0.000 2.360 307 Q HA 0.121 4.477 4.340 0.027 0.000 0.202 307 Q C 0.028 175.879 176.000 -0.248 0.000 0.915 307 Q CA 0.225 55.893 55.803 -0.226 0.000 0.943 307 Q CB 0.264 28.975 28.738 -0.044 0.000 1.064 307 Q HN 0.388 nan 8.270 nan 0.000 0.511 308 R N -0.391 119.964 120.500 -0.240 0.000 3.656 308 R HA -0.147 4.210 4.340 0.027 0.000 0.297 308 R C 0.281 176.537 176.300 -0.073 0.000 1.166 308 R CA 1.081 56.930 56.100 -0.418 0.000 0.799 308 R CB -2.385 27.528 30.300 -0.645 0.000 1.285 308 R HN 0.173 nan 8.270 nan 0.000 0.477 309 K N -1.936 118.501 120.400 0.061 0.000 2.455 309 K HA 0.347 4.684 4.320 0.027 0.000 0.206 309 K C 0.228 176.892 176.600 0.106 0.000 1.027 309 K CA 0.188 56.512 56.287 0.062 0.000 1.113 309 K CB 0.759 33.268 32.500 0.014 0.000 0.850 309 K HN 0.098 nan 8.250 nan 0.000 0.503 310 V N 2.476 122.523 119.914 0.223 0.000 2.465 310 V HA 0.276 4.413 4.120 0.027 0.000 0.279 310 V C 0.300 176.453 176.094 0.100 0.000 1.045 310 V CA -0.868 61.525 62.300 0.156 0.000 0.938 310 V CB 1.452 33.404 31.823 0.215 0.000 0.986 310 V HN 0.470 nan 8.190 nan 0.000 0.467 311 E N 2.988 123.148 120.200 -0.067 0.000 2.417 311 E HA 0.212 4.579 4.350 0.027 0.000 0.261 311 E C 0.240 176.567 176.600 -0.455 0.000 1.000 311 E CA 0.028 56.321 56.400 -0.177 0.000 0.919 311 E CB 1.268 30.856 29.700 -0.187 0.000 0.955 311 E HN 0.787 nan 8.360 nan 0.000 0.455 312 A N 5.904 128.414 122.820 -0.517 0.000 2.388 312 A HA 0.266 4.603 4.320 0.027 0.000 0.257 312 A C -1.316 175.777 177.584 -0.819 0.000 1.095 312 A CA -1.043 50.389 52.037 -1.008 0.000 0.791 312 A CB 0.207 18.867 19.000 -0.566 0.000 1.029 312 A HN 0.409 nan 8.150 nan 0.000 0.489 313 P HA 0.059 nan 4.420 nan 0.000 0.236 313 P C -0.362 176.616 177.300 -0.537 0.000 1.177 313 P CA 0.899 63.534 63.100 -0.775 0.000 0.773 313 P CB -0.009 31.072 31.700 -1.031 0.000 0.878 314 F N 0.434 120.001 119.950 -0.638 0.000 2.787 314 F HA 0.446 4.990 4.527 0.027 0.000 0.340 314 F C -1.523 174.115 175.800 -0.271 0.000 1.232 314 F CA -1.241 56.516 58.000 -0.405 0.000 1.051 314 F CB 0.794 39.561 39.000 -0.388 0.000 1.330 314 F HN -0.401 nan 8.300 nan 0.000 0.522 315 I N 8.472 128.566 120.570 -0.794 0.000 2.321 315 I HA 0.380 4.566 4.170 0.027 0.000 0.291 315 I C -1.870 173.697 176.117 -0.917 0.000 0.998 315 I CA -1.904 59.012 61.300 -0.640 0.000 1.227 315 I CB 1.243 39.031 38.000 -0.352 0.000 1.368 315 I HN 0.405 nan 8.210 nan 0.000 0.466 316 P HA 0.107 nan 4.420 nan 0.000 0.266 316 P C -0.421 176.718 177.300 -0.268 0.000 1.195 316 P CA -0.406 62.375 63.100 -0.532 0.000 0.768 316 P CB 0.319 31.913 31.700 -0.176 0.000 0.838 317 K N 0.251 120.570 120.400 -0.135 0.000 2.412 317 K HA 0.474 4.810 4.320 0.027 0.000 0.281 317 K C -0.134 176.464 176.600 -0.003 0.000 1.027 317 K CA 0.177 56.436 56.287 -0.047 0.000 0.989 317 K CB -0.762 31.747 32.500 0.015 0.000 0.935 317 K HN 0.583 nan 8.250 nan 0.000 0.475 318 F N 0.955 120.901 119.950 -0.007 0.000 2.949 318 F HA 0.607 5.151 4.527 0.027 0.000 0.376 318 F C 0.826 176.640 175.800 0.023 0.000 1.205 318 F CA -0.586 57.425 58.000 0.019 0.000 1.155 318 F CB 0.298 nan 39.000 nan 0.000 1.495 318 F HN 0.898 nan 8.300 nan 0.000 0.551 319 K N 1.289 121.713 120.400 0.040 0.000 2.745 319 K HA 0.606 4.942 4.320 0.027 0.000 0.223 319 K C 0.967 177.589 176.600 0.037 0.000 1.057 319 K CA 0.283 56.591 56.287 0.035 0.000 1.217 319 K CB -0.339 32.185 32.500 0.041 0.000 0.993 319 K HN 2.810 nan 8.250 nan 0.000 0.478 320 G N 0.571 109.393 108.800 0.036 0.000 2.484 320 G HA2 0.085 4.061 3.960 0.027 0.000 0.685 320 G HA3 0.085 4.061 3.960 0.027 0.000 0.685 320 G C -3.173 171.742 174.900 0.026 0.000 1.294 320 G CA -0.544 44.576 45.100 0.032 0.000 0.879 320 G HN 0.244 nan 8.290 nan 0.000 0.646 321 P HA 0.411 nan 4.420 nan 0.000 0.268 321 P C 1.226 178.365 177.300 -0.269 0.000 1.205 321 P CA 1.681 64.730 63.100 -0.085 0.000 0.771 321 P CB 0.890 32.598 31.700 0.013 0.000 0.858 322 G N 1.636 110.092 108.800 -0.574 0.000 2.205 322 G HA2 -0.261 3.715 3.960 0.027 0.000 0.261 322 G HA3 -0.261 3.715 3.960 0.027 0.000 0.261 322 G C 0.126 174.962 174.900 -0.107 0.000 0.980 322 G CA 0.373 45.185 45.100 -0.480 0.000 0.632 322 G HN 0.715 nan 8.290 nan 0.000 0.533 323 D N 0.707 121.111 120.400 0.007 0.000 2.389 323 D HA 0.503 5.160 4.640 0.027 0.000 0.247 323 D C 1.479 177.901 176.300 0.203 0.000 1.128 323 D CA 1.015 55.071 54.000 0.094 0.000 0.884 323 D CB 0.702 41.561 40.800 0.099 0.000 1.194 323 D HN 0.345 nan 8.370 nan 0.000 0.441 324 T N -0.847 113.829 114.554 0.204 0.000 3.339 324 T HA 0.142 4.509 4.350 0.027 0.000 0.292 324 T C 0.992 175.912 174.700 0.366 0.000 1.012 324 T CA -0.388 61.904 62.100 0.319 0.000 0.937 324 T CB -0.130 68.840 68.868 0.169 0.000 1.164 324 T HN 0.191 nan 8.240 nan 0.000 0.509 325 S N 2.192 118.052 115.700 0.268 0.000 2.515 325 S HA -0.008 4.478 4.470 0.027 0.000 0.231 325 S C 1.504 176.217 174.600 0.190 0.000 0.987 325 S CA 0.102 58.421 58.200 0.198 0.000 0.936 325 S CB -0.319 62.964 63.200 0.139 0.000 0.766 325 S HN 0.538 nan 8.310 nan 0.000 0.528 326 N N 0.652 119.485 118.700 0.221 0.000 2.370 326 N HA 0.268 5.024 4.740 0.027 0.000 0.198 326 N C -0.845 174.546 175.510 -0.199 0.000 1.156 326 N CA 0.288 53.357 53.050 0.032 0.000 0.839 326 N CB 0.099 38.596 38.487 0.016 0.000 0.989 326 N HN 0.365 nan 8.380 nan 0.000 0.468 327 F N 0.213 120.249 119.950 0.143 0.000 2.577 327 F HA 0.307 4.851 4.527 0.027 0.000 0.318 327 F C 0.730 176.600 175.800 0.115 0.000 1.065 327 F CA -1.183 56.914 58.000 0.161 0.000 0.929 327 F CB 1.356 40.491 39.000 0.224 0.000 1.237 327 F HN -0.236 nan 8.300 nan 0.000 0.468 328 D N 0.872 121.437 120.400 0.276 0.000 2.371 328 D HA 0.093 4.749 4.640 0.027 0.000 0.242 328 D C -0.719 175.607 176.300 0.042 0.000 1.218 328 D CA 0.169 54.205 54.000 0.059 0.000 0.945 328 D CB 0.690 41.412 40.800 -0.131 0.000 1.137 328 D HN 0.387 nan 8.370 nan 0.000 0.464 329 D N -0.160 120.178 120.400 -0.103 0.000 2.193 329 D HA 0.338 4.994 4.640 0.027 0.000 0.249 329 D C -0.500 175.652 176.300 -0.247 0.000 1.034 329 D CA 0.024 53.997 54.000 -0.044 0.000 0.902 329 D CB 0.958 41.755 40.800 -0.005 0.000 1.182 329 D HN 0.256 nan 8.370 nan 0.000 0.436 330 Y N -0.522 119.812 120.300 0.057 0.000 2.581 330 Y HA 0.145 4.712 4.550 0.027 0.000 0.345 330 Y C 0.494 176.414 175.900 0.035 0.000 1.036 330 Y CA -0.921 57.205 58.100 0.044 0.000 1.042 330 Y CB 1.460 39.945 38.460 0.042 0.000 1.289 330 Y HN 0.041 nan 8.280 nan 0.000 0.471 331 E N 1.751 122.071 120.200 0.199 0.000 2.376 331 E HA 0.072 4.438 4.350 0.027 0.000 0.266 331 E C -0.520 176.148 176.600 0.114 0.000 1.009 331 E CA -0.415 56.058 56.400 0.121 0.000 0.902 331 E CB 0.405 30.160 29.700 0.093 0.000 0.972 331 E HN 0.364 nan 8.360 nan 0.000 0.439 332 E N 1.824 122.074 120.200 0.084 0.000 2.349 332 E HA 0.334 4.701 4.350 0.027 0.000 0.262 332 E C 0.030 176.659 176.600 0.048 0.000 1.088 332 E CA -0.202 56.235 56.400 0.062 0.000 0.899 332 E CB 1.100 30.833 29.700 0.055 0.000 1.044 332 E HN 0.541 nan 8.360 nan 0.000 0.420 333 E N 1.118 121.340 120.200 0.038 0.000 2.291 333 E HA 0.116 4.483 4.350 0.027 0.000 0.276 333 E C -1.018 175.601 176.600 0.031 0.000 0.896 333 E CA -0.483 55.937 56.400 0.032 0.000 0.774 333 E CB 1.341 31.058 29.700 0.027 0.000 1.227 333 E HN 0.183 nan 8.360 nan 0.000 0.413 334 E N 2.576 122.795 120.200 0.032 0.000 2.373 334 E HA 0.128 4.494 4.350 0.027 0.000 0.267 334 E C -0.047 176.575 176.600 0.036 0.000 1.032 334 E CA -0.297 56.124 56.400 0.035 0.000 0.889 334 E CB 0.581 30.300 29.700 0.032 0.000 0.984 334 E HN 0.383 nan 8.360 nan 0.000 0.425 335 I N 4.084 124.682 120.570 0.047 0.000 2.556 335 I HA -0.016 4.171 4.170 0.027 0.000 0.284 335 I C 0.859 177.005 176.117 0.048 0.000 1.114 335 I CA 0.229 61.562 61.300 0.056 0.000 1.418 335 I CB 0.082 38.138 38.000 0.093 0.000 1.394 335 I HN 0.191 nan 8.210 nan 0.000 0.552 336 R N 5.952 126.474 120.500 0.038 0.000 2.562 336 R HA 0.803 5.160 4.340 0.027 0.000 0.298 336 R C -0.985 175.336 176.300 0.035 0.000 0.961 336 R CA -0.703 55.417 56.100 0.033 0.000 0.881 336 R CB 1.227 31.539 30.300 0.020 0.000 1.159 336 R HN 0.305 nan 8.270 nan 0.000 0.450 340 N N 3.322 122.029 118.700 0.011 0.000 2.362 340 N HA 0.285 5.041 4.740 0.027 0.000 0.298 340 N C -0.812 174.703 175.510 0.008 0.000 1.048 340 N CA -0.362 52.694 53.050 0.010 0.000 0.858 340 N CB 2.276 40.767 38.487 0.006 0.000 1.218 340 N HN 0.273 nan 8.380 nan 0.000 0.488 341 E N 1.645 121.853 120.200 0.012 0.000 2.415 341 E HA -0.054 4.312 4.350 0.027 0.000 0.260 341 E C -0.627 175.975 176.600 0.004 0.000 1.016 341 E CA 0.078 56.484 56.400 0.011 0.000 0.924 341 E CB 0.378 30.091 29.700 0.021 0.000 0.961 341 E HN 0.088 nan 8.360 nan 0.000 0.459 342 K N 3.218 123.611 120.400 -0.011 0.000 2.211 342 K HA 0.186 4.522 4.320 0.027 0.000 0.275 342 K C -0.180 176.430 176.600 0.016 0.000 1.024 342 K CA -0.577 55.703 56.287 -0.012 0.000 0.887 342 K CB 1.019 33.492 32.500 -0.044 0.000 1.084 342 K HN 0.711 nan 8.250 nan 0.000 0.463 343 C N 2.085 121.412 119.300 0.045 0.000 4.167 343 C HA -0.129 4.347 4.460 0.027 0.000 0.302 343 C C 1.883 176.958 174.990 0.142 0.000 1.384 343 C CA 0.513 59.594 59.018 0.104 0.000 2.041 343 C CB -2.457 25.410 27.740 0.211 0.000 1.303 343 C HN 1.028 nan 8.230 nan 0.000 0.718 344 G N 1.224 110.070 108.800 0.077 0.000 2.418 344 G HA2 -0.191 3.785 3.960 0.027 0.000 0.217 344 G HA3 -0.191 3.785 3.960 0.027 0.000 0.217 344 G C 1.475 176.415 174.900 0.066 0.000 1.158 344 G CA 1.287 46.434 45.100 0.078 0.000 0.771 344 G HN 0.814 nan 8.290 nan 0.000 0.545 345 K N 0.513 120.927 120.400 0.023 0.000 2.148 345 K HA 0.101 4.437 4.320 0.027 0.000 0.204 345 K C 2.180 178.745 176.600 -0.059 0.000 1.050 345 K CA 1.444 57.725 56.287 -0.010 0.000 0.942 345 K CB -0.513 31.974 32.500 -0.023 0.000 0.724 345 K HN 0.435 nan 8.250 nan 0.000 0.446 346 E N 0.212 120.347 120.200 -0.108 0.000 2.106 346 E HA 0.076 4.442 4.350 0.027 0.000 0.192 346 E C 0.885 177.178 176.600 -0.512 0.000 0.984 346 E CA 1.025 57.223 56.400 -0.337 0.000 0.806 346 E CB -0.252 29.171 29.700 -0.462 0.000 0.750 346 E HN 0.621 nan 8.360 nan 0.000 0.458 347 F N -0.031 119.897 119.950 -0.037 0.000 2.730 347 F HA 0.188 4.732 4.527 0.027 0.000 0.295 347 F C 1.771 177.600 175.800 0.048 0.000 1.143 347 F CA -0.158 57.836 58.000 -0.010 0.000 1.367 347 F CB 0.113 39.052 39.000 -0.102 0.000 0.970 347 F HN -0.042 nan 8.300 nan 0.000 0.514 348 S N 0.374 116.137 115.700 0.104 0.000 2.383 348 S HA -0.236 4.251 4.470 0.027 0.000 0.227 348 S C 1.840 176.498 174.600 0.097 0.000 1.026 348 S CA 1.462 59.718 58.200 0.093 0.000 0.981 348 S CB -0.488 62.735 63.200 0.039 0.000 0.818 348 S HN 0.664 nan 8.310 nan 0.000 0.472 349 E N -0.402 119.839 120.200 0.070 0.000 2.418 349 E HA 0.034 4.401 4.350 0.027 0.000 0.197 349 E C 0.691 177.342 176.600 0.085 0.000 1.026 349 E CA -0.142 56.280 56.400 0.037 0.000 0.862 349 E CB -0.372 29.310 29.700 -0.029 0.000 0.799 349 E HN 0.581 nan 8.360 nan 0.000 0.518 350 F N 0.000 119.978 119.950 0.047 0.000 2.286 350 F HA 0.000 4.543 4.527 0.027 0.000 0.279 350 F CA 0.000 58.038 58.000 0.064 0.000 1.383 350 F CB 0.000 39.073 39.000 0.122 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574