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 2gnj_1_A DATA FIRST_RESID 14 DATA SEQUENCE SVKEFLAKAK EDFLKKWENP AQNTAHLDQF ERIKTIGTGS FGRVMLVKHM DATA SEQUENCE ETGNHYAMKI LDKQKVVKLK QIEHTLNEKR ILQAVNFPFL VKLEFSFKDN DATA SEQUENCE SNLYMVMEYV PGGEMFSHLR RIGRFSEPHA RFYAAQIVLT FEYLHSLDLI DATA SEQUENCE YRDLKPENLL IDQQGYIKVA 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 0.000 174.642 174.600 0.070 0.000 1.055 14 S CA 0.000 58.227 58.200 0.046 0.000 1.107 14 S CB 0.000 63.219 63.200 0.032 0.000 0.593 15 V N 2.524 122.463 119.914 0.042 0.000 2.307 15 V HA -0.049 4.405 4.120 0.556 0.000 0.245 15 V C 2.373 178.537 176.094 0.116 0.000 1.045 15 V CA 2.309 64.646 62.300 0.062 0.000 1.024 15 V CB -0.507 31.316 31.823 0.000 0.000 0.651 15 V HN 0.306 nan 8.190 nan 0.000 0.449 16 K N 0.230 120.667 120.400 0.061 0.000 2.074 16 K HA -0.246 4.408 4.320 0.556 0.000 0.209 16 K C 2.174 178.806 176.600 0.054 0.000 1.048 16 K CA 2.048 58.363 56.287 0.046 0.000 0.926 16 K CB -0.301 32.212 32.500 0.021 0.000 0.713 16 K HN 0.610 nan 8.250 nan 0.000 0.444 17 E N -1.131 119.111 120.200 0.070 0.000 2.107 17 E HA -0.158 4.525 4.350 0.556 0.000 0.191 17 E C 1.865 178.514 176.600 0.083 0.000 0.982 17 E CA 0.656 57.093 56.400 0.063 0.000 0.809 17 E CB -0.165 29.573 29.700 0.063 0.000 0.756 17 E HN 0.305 nan 8.360 nan 0.000 0.459 18 F N 1.345 121.297 119.950 0.003 0.000 2.102 18 F HA -0.145 4.712 4.527 0.550 0.000 0.298 18 F C 1.813 177.642 175.800 0.048 0.000 1.105 18 F CA 1.393 59.402 58.000 0.015 0.000 1.239 18 F CB -0.115 38.865 39.000 -0.033 0.000 0.991 18 F HN -0.002 nan 8.300 nan 0.000 0.474 19 L N -0.349 120.883 121.223 0.014 0.000 2.156 19 L HA -0.066 4.608 4.340 0.556 0.000 0.208 19 L C 2.731 179.531 176.870 -0.117 0.000 1.095 19 L CA 0.833 55.634 54.840 -0.064 0.000 0.770 19 L CB -1.039 41.053 42.059 0.054 0.000 0.914 19 L HN 0.247 nan 8.230 nan 0.000 0.439 20 A N 0.296 123.074 122.820 -0.070 0.000 1.898 20 A HA -0.224 4.429 4.320 0.556 0.000 0.216 20 A C 2.309 179.850 177.584 -0.071 0.000 1.181 20 A CA 1.815 53.819 52.037 -0.056 0.000 0.620 20 A CB -0.331 18.654 19.000 -0.025 0.000 0.819 20 A HN 0.193 nan 8.150 nan 0.000 0.442 21 K N 0.509 120.850 120.400 -0.098 0.000 2.057 21 K HA 0.058 4.712 4.320 0.556 0.000 0.206 21 K C 1.974 178.505 176.600 -0.116 0.000 1.050 21 K CA 1.715 57.947 56.287 -0.092 0.000 0.935 21 K CB -0.807 31.638 32.500 -0.092 0.000 0.715 21 K HN 0.294 nan 8.250 nan 0.000 0.439 22 A N 1.022 123.699 122.820 -0.238 0.000 1.908 22 A HA -0.225 4.429 4.320 0.556 0.000 0.218 22 A C 2.203 179.767 177.584 -0.033 0.000 1.181 22 A CA 2.118 54.060 52.037 -0.158 0.000 0.627 22 A CB -0.595 18.250 19.000 -0.259 0.000 0.818 22 A HN 0.449 nan 8.150 nan 0.000 0.445 23 K N -0.400 119.956 120.400 -0.074 0.000 2.057 23 K HA -0.164 4.489 4.320 0.556 0.000 0.207 23 K C 1.987 178.630 176.600 0.072 0.000 1.049 23 K CA 1.496 57.775 56.287 -0.013 0.000 0.931 23 K CB -0.173 32.293 32.500 -0.055 0.000 0.714 23 K HN 0.593 nan 8.250 nan 0.000 0.440 24 E N 0.617 120.834 120.200 0.029 0.000 2.085 24 E HA -0.208 4.476 4.350 0.556 0.000 0.194 24 E C 1.671 178.303 176.600 0.054 0.000 0.994 24 E CA 1.448 57.869 56.400 0.036 0.000 0.801 24 E CB -0.096 29.612 29.700 0.013 0.000 0.743 24 E HN 0.383 nan 8.360 nan 0.000 0.453 25 D N 0.199 120.637 120.400 0.064 0.000 2.097 25 D HA -0.156 4.817 4.640 0.556 0.000 0.195 25 D C 1.662 178.033 176.300 0.118 0.000 0.989 25 D CA 0.757 54.806 54.000 0.082 0.000 0.827 25 D CB -0.429 40.428 40.800 0.095 0.000 0.966 25 D HN 0.121 nan 8.370 nan 0.000 0.456 26 F N 1.243 121.208 119.950 0.025 0.000 2.113 26 F HA -0.083 4.777 4.527 0.556 0.000 0.297 26 F C 2.084 177.934 175.800 0.084 0.000 1.103 26 F CA 1.055 59.080 58.000 0.042 0.000 1.248 26 F CB -0.368 38.607 39.000 -0.042 0.000 0.999 26 F HN -0.120 nan 8.300 nan 0.000 0.475 27 L N 0.289 121.500 121.223 -0.020 0.000 2.042 27 L HA -0.261 4.413 4.340 0.556 0.000 0.210 27 L C 2.488 179.330 176.870 -0.045 0.000 1.076 27 L CA 1.726 56.534 54.840 -0.054 0.000 0.749 27 L CB -0.736 41.358 42.059 0.060 0.000 0.893 27 L HN 0.136 nan 8.230 nan 0.000 0.432 28 K N 0.148 120.530 120.400 -0.030 0.000 2.057 28 K HA -0.180 4.474 4.320 0.556 0.000 0.207 28 K C 2.131 178.698 176.600 -0.057 0.000 1.049 28 K CA 1.393 57.665 56.287 -0.025 0.000 0.931 28 K CB -0.023 32.472 32.500 -0.008 0.000 0.714 28 K HN 0.275 nan 8.250 nan 0.000 0.440 29 K N -0.166 120.183 120.400 -0.086 0.000 2.167 29 K HA -0.121 4.533 4.320 0.556 0.000 0.203 29 K C 1.861 178.374 176.600 -0.144 0.000 1.052 29 K CA 0.864 57.093 56.287 -0.098 0.000 0.956 29 K CB -0.091 32.371 32.500 -0.062 0.000 0.735 29 K HN 0.354 nan 8.250 nan 0.000 0.451 30 W N 2.382 123.393 121.300 -0.483 0.000 2.355 30 W HA -0.174 4.819 4.660 0.554 0.000 0.309 30 W C 1.011 177.380 176.519 -0.250 0.000 1.206 30 W CA 1.335 58.383 57.345 -0.494 0.000 1.284 30 W CB 0.194 29.146 29.460 -0.847 0.000 1.145 30 W HN 0.013 nan 8.180 nan 0.000 0.502 31 E N 0.188 120.304 120.200 -0.139 0.000 2.358 31 E HA -0.117 4.567 4.350 0.556 0.000 0.195 31 E C -0.008 176.485 176.600 -0.179 0.000 1.010 31 E CA 0.834 57.128 56.400 -0.175 0.000 0.856 31 E CB -0.433 29.252 29.700 -0.025 0.000 0.795 31 E HN 0.227 nan 8.360 nan 0.000 0.504 32 N N 0.511 119.119 118.700 -0.153 0.000 2.752 32 N HA 0.171 5.245 4.740 0.556 0.000 0.260 32 N C -2.921 172.518 175.510 -0.119 0.000 1.562 32 N CA -1.573 51.405 53.050 -0.120 0.000 0.788 32 N CB 0.830 39.274 38.487 -0.072 0.000 1.192 32 N HN -0.254 nan 8.380 nan 0.000 0.503 33 P HA 0.138 nan 4.420 nan 0.000 0.266 33 P C -0.543 176.699 177.300 -0.096 0.000 1.195 33 P CA -0.193 62.821 63.100 -0.145 0.000 0.768 33 P CB 0.716 32.299 31.700 -0.195 0.000 0.838 34 A N 3.074 125.849 122.820 -0.075 0.000 2.498 34 A HA 0.272 4.925 4.320 0.556 0.000 0.239 34 A C 0.110 177.663 177.584 -0.051 0.000 1.068 34 A CA 0.396 52.409 52.037 -0.041 0.000 0.766 34 A CB -0.287 18.701 19.000 -0.021 0.000 1.003 34 A HN 0.612 nan 8.150 nan 0.000 0.497 35 Q N 1.306 121.103 119.800 -0.005 0.000 2.309 35 Q HA 0.405 5.079 4.340 0.556 0.000 0.273 35 Q C -0.453 175.600 176.000 0.088 0.000 1.040 35 Q CA -0.487 55.325 55.803 0.016 0.000 0.834 35 Q CB 1.100 29.840 28.738 0.003 0.000 1.345 35 Q HN 0.943 nan 8.270 nan 0.000 0.414 36 N N 1.408 120.202 118.700 0.156 0.000 2.727 36 N HA -0.164 4.910 4.740 0.556 0.000 0.251 36 N C -0.416 175.198 175.510 0.174 0.000 1.040 36 N CA 1.454 54.624 53.050 0.200 0.000 0.712 36 N CB -0.903 37.671 38.487 0.145 0.000 0.912 36 N HN 0.742 nan 8.380 nan 0.000 0.545 37 T N -2.931 111.764 114.554 0.234 0.000 3.105 37 T HA 0.714 5.398 4.350 0.556 0.000 0.253 37 T C 0.624 175.415 174.700 0.152 0.000 1.047 37 T CA 0.395 62.627 62.100 0.221 0.000 0.944 37 T CB 0.513 69.566 68.868 0.309 0.000 1.016 37 T HN 0.653 nan 8.240 nan 0.000 0.544 38 A N 0.283 123.140 122.820 0.061 0.000 2.594 38 A HA 0.768 5.421 4.320 0.556 0.000 0.307 38 A C -1.673 175.530 177.584 -0.636 0.000 1.203 38 A CA -1.032 50.838 52.037 -0.279 0.000 0.644 38 A CB 0.911 19.665 19.000 -0.411 0.000 1.349 38 A HN 0.566 nan 8.150 nan 0.000 0.510 39 H N -0.919 117.548 119.070 -1.005 0.000 2.996 39 H HA 0.490 5.380 4.556 0.556 0.000 0.368 39 H C 0.421 175.220 175.328 -0.881 0.000 1.185 39 H CA -0.718 54.668 56.048 -1.103 0.000 1.160 39 H CB 1.403 30.873 29.762 -0.486 0.000 1.820 39 H HN 0.545 nan 8.280 nan 0.000 0.547 40 L N 1.836 122.710 121.223 -0.582 0.000 2.089 40 L HA -0.193 4.481 4.340 0.556 0.000 0.213 40 L C 1.262 178.252 176.870 0.200 0.000 1.079 40 L CA 2.529 57.365 54.840 -0.007 0.000 0.758 40 L CB -0.313 41.696 42.059 -0.084 0.000 0.891 40 L HN 0.851 nan 8.230 nan 0.000 0.433 41 D N -1.644 118.883 120.400 0.212 0.000 2.371 41 D HA -0.212 4.762 4.640 0.556 0.000 0.221 41 D C 1.746 177.988 176.300 -0.096 0.000 0.986 41 D CA 0.640 54.652 54.000 0.020 0.000 0.899 41 D CB -0.291 40.440 40.800 -0.114 0.000 0.902 41 D HN 0.407 nan 8.370 nan 0.000 0.530 42 Q N -1.100 118.580 119.800 -0.199 0.000 2.482 42 Q HA 0.145 4.818 4.340 0.556 0.000 0.209 42 Q C -0.515 175.157 176.000 -0.546 0.000 0.961 42 Q CA 0.327 55.862 55.803 -0.448 0.000 0.945 42 Q CB 0.073 28.422 28.738 -0.648 0.000 1.012 42 Q HN 0.300 nan 8.270 nan 0.000 0.515 43 F N -0.187 119.790 119.950 0.045 0.000 2.551 43 F HA 0.300 5.161 4.527 0.557 0.000 0.316 43 F C -0.079 175.759 175.800 0.063 0.000 1.089 43 F CA -1.254 56.802 58.000 0.093 0.000 0.915 43 F CB 1.523 40.587 39.000 0.107 0.000 1.186 43 F HN -0.217 nan 8.300 nan 0.000 0.456 44 E N 3.483 123.834 120.200 0.252 0.000 2.109 44 E HA 0.305 4.988 4.350 0.556 0.000 0.278 44 E C -0.581 176.116 176.600 0.162 0.000 0.954 44 E CA -0.874 55.620 56.400 0.157 0.000 0.779 44 E CB 0.827 30.584 29.700 0.096 0.000 1.093 44 E HN 0.734 nan 8.360 nan 0.000 0.401 45 R N 4.397 124.974 120.500 0.130 0.000 2.438 45 R HA 0.263 4.936 4.340 0.556 0.000 0.287 45 R C 0.184 176.528 176.300 0.074 0.000 1.077 45 R CA -0.207 55.953 56.100 0.098 0.000 1.034 45 R CB 0.725 31.076 30.300 0.086 0.000 0.993 45 R HN 0.578 nan 8.270 nan 0.000 0.459 46 I N 0.768 121.371 120.570 0.055 0.000 3.345 46 I HA 0.214 4.718 4.170 0.556 0.000 0.258 46 I C 0.374 176.506 176.117 0.025 0.000 1.134 46 I CA -0.012 61.313 61.300 0.043 0.000 1.457 46 I CB 0.367 38.393 38.000 0.044 0.000 1.425 46 I HN 0.656 nan 8.210 nan 0.000 0.461 47 K N 0.347 120.748 120.400 0.002 0.000 2.572 47 K HA 0.272 4.926 4.320 0.556 0.000 0.263 47 K C -1.284 175.306 176.600 -0.016 0.000 0.932 47 K CA -0.440 55.852 56.287 0.009 0.000 0.838 47 K CB 2.039 34.549 32.500 0.017 0.000 1.366 47 K HN -0.188 nan 8.250 nan 0.000 0.425 48 T N 4.354 118.918 114.554 0.017 0.000 2.737 48 T HA 0.225 4.908 4.350 0.556 0.000 0.296 48 T C 1.037 175.728 174.700 -0.015 0.000 0.922 48 T CA -0.323 61.761 62.100 -0.026 0.000 1.079 48 T CB -0.185 68.688 68.868 0.008 0.000 0.892 48 T HN 0.539 nan 8.240 nan 0.000 0.514 49 I N 0.583 121.050 120.570 -0.170 0.000 3.976 49 I HA 0.610 5.114 4.170 0.556 0.000 0.337 49 I C 0.728 176.654 176.117 -0.319 0.000 1.359 49 I CA -0.519 60.652 61.300 -0.215 0.000 1.098 49 I CB 0.220 37.870 38.000 -0.583 0.000 1.027 49 I HN 0.602 nan 8.210 nan 0.000 0.394 50 G N 0.904 109.312 108.800 -0.653 0.000 2.473 50 G HA2 0.470 4.764 3.960 0.556 0.000 0.298 50 G HA3 0.470 4.764 3.960 0.556 0.000 0.298 50 G C -1.018 173.525 174.900 -0.594 0.000 1.575 50 G CA -0.145 44.561 45.100 -0.657 0.000 0.846 50 G HN 0.187 nan 8.290 nan 0.000 0.585 51 T N -1.493 112.788 114.554 -0.455 0.000 2.900 51 T HA 0.955 5.638 4.350 0.556 0.000 0.295 51 T C 0.595 175.211 174.700 -0.139 0.000 1.044 51 T CA 0.262 62.220 62.100 -0.238 0.000 0.995 51 T CB 1.685 70.468 68.868 -0.142 0.000 1.072 51 T HN 2.701 nan 8.240 nan 0.000 0.473 52 G N 1.468 110.195 108.800 -0.122 0.000 2.796 52 G HA2 -0.118 4.176 3.960 0.556 0.000 0.571 52 G HA3 -0.118 4.176 3.960 0.556 0.000 0.571 52 G C 0.717 175.531 174.900 -0.143 0.000 1.370 52 G CA 0.087 45.093 45.100 -0.158 0.000 0.856 52 G HN 1.763 nan 8.290 nan 0.000 0.538 53 S N -1.086 114.484 115.700 -0.217 0.000 2.419 53 S HA 0.213 5.016 4.470 0.556 0.000 0.233 53 S C 0.688 174.766 174.600 -0.870 0.000 1.016 53 S CA 1.667 59.582 58.200 -0.474 0.000 0.974 53 S CB -0.120 62.800 63.200 -0.466 0.000 0.786 53 S HN 0.903 nan 8.310 nan 0.000 0.492 54 F N 1.068 120.982 119.950 -0.060 0.000 2.551 54 F HA 0.686 5.546 4.527 0.555 0.000 0.316 54 F C 1.080 176.831 175.800 -0.081 0.000 1.089 54 F CA -0.316 57.648 58.000 -0.061 0.000 0.915 54 F CB 1.369 40.327 39.000 -0.070 0.000 1.186 54 F HN 0.329 nan 8.300 nan 0.000 0.456 55 G N 2.366 111.208 108.800 0.070 0.000 2.562 55 G HA2 -0.045 4.249 3.960 0.556 0.000 0.250 55 G HA3 -0.045 4.249 3.960 0.556 0.000 0.250 55 G C -0.939 173.925 174.900 -0.061 0.000 1.269 55 G CA -0.160 44.928 45.100 -0.020 0.000 0.919 55 G HN 1.106 nan 8.290 nan 0.000 0.574 56 R N -2.201 118.248 120.500 -0.085 0.000 2.734 56 R HA 0.721 5.395 4.340 0.556 0.000 0.271 56 R C -1.737 174.498 176.300 -0.109 0.000 1.021 56 R CA -0.880 55.151 56.100 -0.116 0.000 0.893 56 R CB 1.612 31.845 30.300 -0.111 0.000 1.244 56 R HN 1.028 nan 8.270 nan 0.000 0.464 57 V N 2.327 122.158 119.914 -0.139 0.000 2.531 57 V HA 0.498 4.952 4.120 0.556 0.000 0.301 57 V C -0.297 175.717 176.094 -0.133 0.000 1.034 57 V CA -0.687 61.546 62.300 -0.111 0.000 0.865 57 V CB 1.788 33.554 31.823 -0.096 0.000 0.995 57 V HN 0.671 nan 8.190 nan 0.000 0.424 58 M N 4.505 124.051 119.600 -0.090 0.000 2.465 58 M HA 0.506 5.320 4.480 0.556 0.000 0.316 58 M C -0.675 175.565 176.300 -0.099 0.000 1.121 58 M CA -0.689 54.559 55.300 -0.086 0.000 0.934 58 M CB 2.345 34.924 32.600 -0.034 0.000 1.692 58 M HN 0.439 nan 8.290 nan 0.000 0.444 59 L N 4.507 125.635 121.223 -0.158 0.000 2.513 59 L HA 0.320 4.994 4.340 0.556 0.000 0.272 59 L C -0.589 176.251 176.870 -0.050 0.000 1.187 59 L CA -0.065 54.645 54.840 -0.218 0.000 0.895 59 L CB 0.396 42.245 42.059 -0.349 0.000 1.147 59 L HN 0.655 nan 8.230 nan 0.000 0.483 60 V N 2.563 122.500 119.914 0.038 0.000 3.141 60 V HA 0.623 5.077 4.120 0.556 0.000 0.312 60 V C -0.884 175.360 176.094 0.249 0.000 1.157 60 V CA -1.119 61.276 62.300 0.159 0.000 1.041 60 V CB 2.128 34.049 31.823 0.163 0.000 1.071 60 V HN 0.778 nan 8.190 nan 0.000 0.441 61 K N 0.802 121.353 120.400 0.252 0.000 2.426 61 K HA 0.445 5.098 4.320 0.556 0.000 0.254 61 K C -1.399 175.375 176.600 0.291 0.000 0.936 61 K CA -0.782 55.565 56.287 0.099 0.000 0.801 61 K CB 1.110 33.557 32.500 -0.089 0.000 1.139 61 K HN 1.040 nan 8.250 nan 0.000 0.424 62 H N 5.898 125.080 119.070 0.187 0.000 2.864 62 H HA 0.061 4.952 4.556 0.558 0.000 0.281 62 H C 1.249 176.527 175.328 -0.084 0.000 1.093 62 H CA -0.298 55.775 56.048 0.041 0.000 1.453 62 H CB 0.787 30.722 29.762 0.289 0.000 1.462 62 H HN 0.621 nan 8.280 nan 0.000 0.480 63 M N 3.420 122.926 119.600 -0.156 0.000 2.082 63 M HA -0.194 4.620 4.480 0.556 0.000 0.258 63 M C 1.843 177.984 176.300 -0.264 0.000 1.069 63 M CA 1.775 56.963 55.300 -0.186 0.000 1.102 63 M CB -1.130 31.364 32.600 -0.176 0.000 1.336 63 M HN 0.796 nan 8.290 nan 0.000 0.404 64 E N 0.777 120.686 120.200 -0.485 0.000 2.208 64 E HA -0.126 4.558 4.350 0.556 0.000 0.193 64 E C 1.518 177.961 176.600 -0.261 0.000 0.988 64 E CA 1.795 57.957 56.400 -0.397 0.000 0.828 64 E CB -0.401 29.008 29.700 -0.485 0.000 0.763 64 E HN 0.646 nan 8.360 nan 0.000 0.478 65 T N -4.125 110.288 114.554 -0.236 0.000 3.001 65 T HA 0.362 5.046 4.350 0.556 0.000 0.251 65 T C 1.592 176.278 174.700 -0.024 0.000 1.040 65 T CA 0.174 62.247 62.100 -0.045 0.000 0.985 65 T CB 0.581 69.515 68.868 0.111 0.000 1.011 65 T HN 0.395 nan 8.240 nan 0.000 0.509 66 G N 2.235 111.000 108.800 -0.057 0.000 2.187 66 G HA2 -0.267 4.027 3.960 0.556 0.000 0.261 66 G HA3 -0.267 4.027 3.960 0.556 0.000 0.261 66 G C -0.071 174.761 174.900 -0.115 0.000 1.000 66 G CA 0.027 45.082 45.100 -0.076 0.000 0.718 66 G HN 0.599 nan 8.290 nan 0.000 0.519 67 N N 0.551 119.218 118.700 -0.056 0.000 2.530 67 N HA 0.313 5.387 4.740 0.556 0.000 0.277 67 N C 0.013 175.304 175.510 -0.364 0.000 1.168 67 N CA -0.034 52.915 53.050 -0.168 0.000 0.979 67 N CB 0.394 38.776 38.487 -0.174 0.000 1.141 67 N HN 0.302 nan 8.380 nan 0.000 0.459 68 H N 1.382 120.320 119.070 -0.219 0.000 2.467 68 H HA 0.317 5.206 4.556 0.555 0.000 0.331 68 H C -0.513 174.592 175.328 -0.371 0.000 1.120 68 H CA 0.195 56.147 56.048 -0.161 0.000 1.270 68 H CB 0.794 30.555 29.762 -0.002 0.000 1.466 68 H HN 0.461 nan 8.280 nan 0.000 0.504 69 Y N -0.562 119.912 120.300 0.290 0.000 2.634 69 Y HA 0.505 5.384 4.550 0.549 0.000 0.340 69 Y C -0.167 175.800 175.900 0.112 0.000 1.058 69 Y CA -1.157 57.085 58.100 0.238 0.000 1.081 69 Y CB 1.409 39.999 38.460 0.217 0.000 1.295 69 Y HN 0.652 nan 8.280 nan 0.000 0.487 70 A N 2.149 125.157 122.820 0.315 0.000 2.287 70 A HA 0.683 5.337 4.320 0.556 0.000 0.317 70 A C -0.963 176.667 177.584 0.078 0.000 1.220 70 A CA -0.645 51.477 52.037 0.142 0.000 0.835 70 A CB 0.487 19.600 19.000 0.189 0.000 1.180 70 A HN 0.766 nan 8.150 nan 0.000 0.500 71 M N 3.684 123.285 119.600 0.001 0.000 2.114 71 M HA 0.398 5.211 4.480 0.556 0.000 0.332 71 M C -0.462 175.818 176.300 -0.033 0.000 1.014 71 M CA -0.449 54.824 55.300 -0.045 0.000 0.956 71 M CB 0.869 33.404 32.600 -0.108 0.000 1.551 71 M HN 0.686 nan 8.290 nan 0.000 0.427 72 K N 5.614 125.995 120.400 -0.032 0.000 2.234 72 K HA 0.545 5.199 4.320 0.556 0.000 0.282 72 K C -1.607 174.927 176.600 -0.110 0.000 1.039 72 K CA -0.340 55.916 56.287 -0.052 0.000 0.928 72 K CB 0.767 33.255 32.500 -0.020 0.000 1.039 72 K HN 0.757 nan 8.250 nan 0.000 0.470 73 I N 5.439 125.917 120.570 -0.154 0.000 2.433 73 I HA 0.313 4.816 4.170 0.556 0.000 0.292 73 I C -0.780 175.159 176.117 -0.297 0.000 1.001 73 I CA -0.745 60.365 61.300 -0.317 0.000 1.119 73 I CB 1.614 39.477 38.000 -0.228 0.000 1.289 73 I HN 0.426 nan 8.210 nan 0.000 0.438 74 L N 4.837 125.808 121.223 -0.420 0.000 2.341 74 L HA 0.435 5.109 4.340 0.556 0.000 0.278 74 L C -0.461 176.156 176.870 -0.423 0.000 1.005 74 L CA -0.713 53.919 54.840 -0.346 0.000 0.818 74 L CB 1.775 43.625 42.059 -0.349 0.000 1.259 74 L HN 0.546 nan 8.230 nan 0.000 0.418 75 D N 3.106 123.333 120.400 -0.288 0.000 2.325 75 D HA 0.066 5.040 4.640 0.556 0.000 0.251 75 D C 0.767 176.891 176.300 -0.293 0.000 1.196 75 D CA -0.007 53.837 54.000 -0.261 0.000 0.866 75 D CB 1.354 42.066 40.800 -0.146 0.000 1.101 75 D HN 0.449 nan 8.370 nan 0.000 0.476 76 K N 2.553 122.725 120.400 -0.380 0.000 2.103 76 K HA -0.191 4.462 4.320 0.556 0.000 0.207 76 K C 1.866 178.398 176.600 -0.113 0.000 1.048 76 K CA 1.212 57.224 56.287 -0.459 0.000 0.930 76 K CB 0.181 32.396 32.500 -0.474 0.000 0.716 76 K HN 0.553 nan 8.250 nan 0.000 0.444 77 Q N 0.712 120.471 119.800 -0.069 0.000 2.084 77 Q HA -0.131 4.542 4.340 0.556 0.000 0.202 77 Q C 1.904 177.899 176.000 -0.008 0.000 0.978 77 Q CA 1.347 57.145 55.803 -0.007 0.000 0.844 77 Q CB 0.030 28.760 28.738 -0.013 0.000 0.898 77 Q HN 0.249 nan 8.270 nan 0.000 0.426 78 K N -0.041 120.338 120.400 -0.036 0.000 2.148 78 K HA -0.093 4.561 4.320 0.556 0.000 0.204 78 K C 2.054 178.637 176.600 -0.029 0.000 1.050 78 K CA 1.068 57.344 56.287 -0.018 0.000 0.942 78 K CB 0.015 32.505 32.500 -0.016 0.000 0.724 78 K HN 0.032 nan 8.250 nan 0.000 0.446 79 V N 1.006 120.886 119.914 -0.057 0.000 2.358 79 V HA -0.213 4.241 4.120 0.556 0.000 0.246 79 V C 2.264 178.365 176.094 0.012 0.000 1.047 79 V CA 1.399 63.663 62.300 -0.060 0.000 1.035 79 V CB -0.269 31.533 31.823 -0.035 0.000 0.658 79 V HN 0.071 nan 8.190 nan 0.000 0.452 80 V N -0.163 119.802 119.914 0.086 0.000 2.295 80 V HA -0.291 4.162 4.120 0.556 0.000 0.246 80 V C 2.432 178.529 176.094 0.004 0.000 1.049 80 V CA 2.138 64.471 62.300 0.054 0.000 1.024 80 V CB -0.692 31.175 31.823 0.073 0.000 0.648 80 V HN 0.531 nan 8.190 nan 0.000 0.447 81 K N -0.271 120.134 120.400 0.008 0.000 2.152 81 K HA -0.101 4.553 4.320 0.556 0.000 0.206 81 K C 1.737 178.341 176.600 0.007 0.000 1.048 81 K CA 1.232 57.525 56.287 0.009 0.000 0.933 81 K CB -0.217 32.294 32.500 0.018 0.000 0.721 81 K HN 0.383 nan 8.250 nan 0.000 0.447 82 L N 0.644 121.858 121.223 -0.016 0.000 2.611 82 L HA 0.070 4.744 4.340 0.556 0.000 0.229 82 L C -0.151 176.687 176.870 -0.053 0.000 1.137 82 L CA 0.066 54.893 54.840 -0.022 0.000 0.901 82 L CB -0.131 41.889 42.059 -0.065 0.000 1.098 82 L HN 0.103 nan 8.230 nan 0.000 0.456 83 K N 0.331 120.700 120.400 -0.052 0.000 3.096 83 K HA -0.213 4.441 4.320 0.556 0.000 0.266 83 K C 0.217 176.759 176.600 -0.097 0.000 1.043 83 K CA 0.176 56.428 56.287 -0.059 0.000 0.758 83 K CB -1.024 31.462 32.500 -0.024 0.000 1.260 83 K HN 0.300 nan 8.250 nan 0.000 0.481 84 Q N -0.481 119.233 119.800 -0.144 0.000 2.172 84 Q HA 0.229 4.903 4.340 0.556 0.000 0.217 84 Q C 1.485 177.447 176.000 -0.064 0.000 0.832 84 Q CA 0.013 55.716 55.803 -0.165 0.000 1.010 84 Q CB 0.287 28.741 28.738 -0.474 0.000 1.133 84 Q HN 0.498 nan 8.270 nan 0.000 0.489 85 I N 0.424 120.957 120.570 -0.062 0.000 2.099 85 I HA -0.318 4.186 4.170 0.556 0.000 0.239 85 I C 2.309 178.408 176.117 -0.031 0.000 1.066 85 I CA 1.573 62.839 61.300 -0.056 0.000 1.324 85 I CB -0.046 37.803 38.000 -0.252 0.000 1.037 85 I HN 0.181 nan 8.210 nan 0.000 0.401 86 E N 0.488 120.629 120.200 -0.099 0.000 2.106 86 E HA -0.223 4.461 4.350 0.556 0.000 0.192 86 E C 2.054 178.691 176.600 0.061 0.000 0.984 86 E CA 1.596 57.964 56.400 -0.054 0.000 0.806 86 E CB -0.196 29.442 29.700 -0.103 0.000 0.750 86 E HN 0.543 nan 8.360 nan 0.000 0.458 87 H N -1.538 117.571 119.070 0.063 0.000 2.423 87 H HA -0.039 4.853 4.556 0.558 0.000 0.297 87 H C 1.758 177.133 175.328 0.077 0.000 1.075 87 H CA 1.417 57.511 56.048 0.077 0.000 1.342 87 H CB 0.226 30.011 29.762 0.039 0.000 1.395 87 H HN 0.136 nan 8.280 nan 0.000 0.530 88 T N 0.679 115.353 114.554 0.200 0.000 2.857 88 T HA -0.062 4.622 4.350 0.556 0.000 0.266 88 T C 2.087 176.958 174.700 0.284 0.000 1.048 88 T CA 0.671 62.898 62.100 0.211 0.000 1.139 88 T CB -0.065 68.927 68.868 0.208 0.000 0.874 88 T HN 0.215 nan 8.240 nan 0.000 0.455 89 L N 1.044 122.423 121.223 0.259 0.000 2.056 89 L HA -0.083 4.591 4.340 0.556 0.000 0.207 89 L C 2.569 179.537 176.870 0.162 0.000 1.078 89 L CA 0.846 55.813 54.840 0.212 0.000 0.749 89 L CB -0.690 41.447 42.059 0.130 0.000 0.901 89 L HN 0.177 nan 8.230 nan 0.000 0.433 90 N N 0.424 119.247 118.700 0.205 0.000 2.036 90 N HA -0.272 4.802 4.740 0.556 0.000 0.195 90 N C 1.729 177.400 175.510 0.267 0.000 1.037 90 N CA 1.756 54.967 53.050 0.268 0.000 0.855 90 N CB -0.358 38.315 38.487 0.310 0.000 1.033 90 N HN 0.413 nan 8.380 nan 0.000 0.423 91 E N 0.789 121.136 120.200 0.246 0.000 2.049 91 E HA -0.234 4.450 4.350 0.556 0.000 0.198 91 E C 1.900 178.602 176.600 0.170 0.000 1.007 91 E CA 1.353 57.902 56.400 0.250 0.000 0.809 91 E CB 0.029 29.860 29.700 0.219 0.000 0.749 91 E HN 0.158 nan 8.360 nan 0.000 0.450 92 K N 0.899 121.365 120.400 0.109 0.000 2.076 92 K HA -0.148 4.506 4.320 0.556 0.000 0.204 92 K C 2.346 178.901 176.600 -0.076 0.000 1.051 92 K CA 1.146 57.398 56.287 -0.057 0.000 0.949 92 K CB -0.249 32.057 32.500 -0.322 0.000 0.726 92 K HN 0.070 nan 8.250 nan 0.000 0.443 93 R N 0.599 121.086 120.500 -0.022 0.000 2.081 93 R HA -0.059 4.615 4.340 0.556 0.000 0.235 93 R C 2.421 178.835 176.300 0.190 0.000 1.131 93 R CA 1.407 57.496 56.100 -0.018 0.000 0.960 93 R CB -0.255 29.982 30.300 -0.104 0.000 0.856 93 R HN 0.183 nan 8.270 nan 0.000 0.436 94 I N 0.624 121.392 120.570 0.330 0.000 2.179 94 I HA -0.298 4.206 4.170 0.556 0.000 0.242 94 I C 2.428 178.653 176.117 0.180 0.000 1.088 94 I CA 1.062 62.602 61.300 0.400 0.000 1.357 94 I CB -0.208 38.022 38.000 0.383 0.000 1.051 94 I HN 0.282 nan 8.210 nan 0.000 0.409 95 L N 0.697 121.918 121.223 -0.004 0.000 2.093 95 L HA -0.240 4.434 4.340 0.556 0.000 0.208 95 L C 2.694 179.527 176.870 -0.061 0.000 1.085 95 L CA 1.611 56.344 54.840 -0.179 0.000 0.755 95 L CB -0.327 41.609 42.059 -0.205 0.000 0.904 95 L HN 0.416 nan 8.230 nan 0.000 0.435 96 Q N -0.520 119.263 119.800 -0.029 0.000 2.291 96 Q HA -0.100 4.573 4.340 0.556 0.000 0.205 96 Q C 1.660 177.676 176.000 0.027 0.000 0.970 96 Q CA 1.637 57.423 55.803 -0.028 0.000 0.876 96 Q CB -0.446 28.250 28.738 -0.071 0.000 0.935 96 Q HN 0.373 nan 8.270 nan 0.000 0.455 97 A N 0.750 123.635 122.820 0.107 0.000 2.147 97 A HA 0.330 4.984 4.320 0.556 0.000 0.211 97 A C 0.997 178.788 177.584 0.344 0.000 1.160 97 A CA 0.336 52.467 52.037 0.156 0.000 0.781 97 A CB -0.087 18.934 19.000 0.035 0.000 0.842 97 A HN 0.341 nan 8.150 nan 0.000 0.475 98 V N -1.939 118.170 119.914 0.326 0.000 3.262 98 V HA 0.719 5.173 4.120 0.556 0.000 0.313 98 V C -0.465 175.784 176.094 0.259 0.000 1.070 98 V CA -0.633 61.903 62.300 0.393 0.000 1.049 98 V CB 1.337 33.365 31.823 0.342 0.000 1.157 98 V HN 0.387 nan 8.190 nan 0.000 0.454 99 N N 0.480 119.348 118.700 0.280 0.000 3.193 99 N HA 0.449 5.522 4.740 0.556 0.000 0.234 99 N C -1.842 173.675 175.510 0.012 0.000 1.267 99 N CA -0.278 52.850 53.050 0.130 0.000 0.875 99 N CB 1.091 39.667 38.487 0.150 0.000 1.592 99 N HN 0.883 nan 8.380 nan 0.000 0.648 100 F N 4.134 123.908 119.950 -0.294 0.000 2.650 100 F HA 0.532 5.378 4.527 0.533 0.000 0.310 100 F C -1.925 173.668 175.800 -0.345 0.000 1.112 100 F CA -1.674 56.068 58.000 -0.430 0.000 0.986 100 F CB 2.070 40.571 39.000 -0.832 0.000 1.285 100 F HN 0.247 nan 8.300 nan 0.000 0.440 101 P HA -0.142 nan 4.420 nan 0.000 0.217 101 P C 0.506 177.425 177.300 -0.635 0.000 1.148 101 P CA 1.679 64.195 63.100 -0.973 0.000 0.828 101 P CB -0.020 30.665 31.700 -1.690 0.000 0.783 102 F N -1.892 118.005 119.950 -0.088 0.000 2.639 102 F HA 0.274 4.847 4.527 0.076 0.000 0.300 102 F C 0.719 176.607 175.800 0.148 0.000 1.109 102 F CA -0.604 57.436 58.000 0.067 0.000 1.335 102 F CB -0.716 38.352 39.000 0.114 0.000 1.014 102 F HN -0.204 nan 8.300 nan 0.000 0.537 103 L N 0.543 121.907 121.223 0.235 0.000 2.313 103 L HA 0.423 5.096 4.340 0.556 0.000 0.283 103 L C 0.107 177.081 176.870 0.173 0.000 1.013 103 L CA -1.008 53.982 54.840 0.251 0.000 0.816 103 L CB 2.079 44.278 42.059 0.233 0.000 1.236 103 L HN -0.242 nan 8.230 nan 0.000 0.419 104 V N 4.135 124.176 119.914 0.212 0.000 2.694 104 V HA -0.060 4.394 4.120 0.556 0.000 0.306 104 V C 0.430 176.582 176.094 0.097 0.000 1.054 104 V CA 0.272 62.671 62.300 0.165 0.000 1.161 104 V CB 1.050 32.999 31.823 0.209 0.000 0.916 104 V HN 0.716 nan 8.190 nan 0.000 0.490 105 K N 5.163 125.606 120.400 0.071 0.000 2.234 105 K HA 0.389 5.043 4.320 0.556 0.000 0.282 105 K C -0.719 175.881 176.600 -0.001 0.000 1.039 105 K CA -0.722 55.580 56.287 0.024 0.000 0.928 105 K CB 1.060 33.569 32.500 0.016 0.000 1.039 105 K HN 0.604 nan 8.250 nan 0.000 0.470 106 L N 4.996 126.192 121.223 -0.045 0.000 2.281 106 L HA 0.127 4.801 4.340 0.556 0.000 0.285 106 L C 0.741 177.500 176.870 -0.184 0.000 1.074 106 L CA 0.595 55.384 54.840 -0.085 0.000 0.817 106 L CB 0.867 42.881 42.059 -0.076 0.000 1.168 106 L HN 0.779 nan 8.230 nan 0.000 0.434 107 E N 4.490 124.492 120.200 -0.330 0.000 2.127 107 E HA 0.133 4.816 4.350 0.556 0.000 0.191 107 E C -0.542 175.423 176.600 -1.058 0.000 0.964 107 E CA 0.915 56.855 56.400 -0.767 0.000 0.832 107 E CB 0.247 29.310 29.700 -1.062 0.000 0.790 107 E HN 0.474 nan 8.360 nan 0.000 0.465 108 F N -0.209 119.693 119.950 -0.080 0.000 2.631 108 F HA 0.356 5.221 4.527 0.564 0.000 0.308 108 F C -0.187 175.641 175.800 0.048 0.000 1.097 108 F CA -1.186 56.832 58.000 0.029 0.000 0.952 108 F CB 1.808 40.884 39.000 0.127 0.000 1.307 108 F HN -0.272 nan 8.300 nan 0.000 0.450 109 S N 1.295 117.185 115.700 0.317 0.000 2.546 109 S HA 0.953 5.757 4.470 0.556 0.000 0.274 109 S C -1.286 173.556 174.600 0.404 0.000 1.121 109 S CA -0.661 57.658 58.200 0.199 0.000 0.887 109 S CB 2.362 65.548 63.200 -0.023 0.000 1.094 109 S HN 0.925 nan 8.310 nan 0.000 0.474 110 F N -1.245 118.933 119.950 0.379 0.000 2.926 110 F HA 0.839 5.700 4.527 0.556 0.000 0.321 110 F C -1.473 174.555 175.800 0.379 0.000 1.168 110 F CA -1.147 57.038 58.000 0.308 0.000 0.890 110 F CB 0.923 39.990 39.000 0.113 0.000 1.357 110 F HN 0.902 nan 8.300 nan 0.000 0.468 111 K N -0.267 120.396 120.400 0.439 0.000 2.533 111 K HA 0.755 5.409 4.320 0.556 0.000 0.272 111 K C -2.229 174.517 176.600 0.244 0.000 0.985 111 K CA -0.735 55.696 56.287 0.239 0.000 0.876 111 K CB 2.943 35.440 32.500 -0.006 0.000 1.452 111 K HN 0.805 nan 8.250 nan 0.000 0.439 112 D N -0.755 119.759 120.400 0.189 0.000 2.846 112 D HA 0.172 5.146 4.640 0.556 0.000 0.273 112 D C 0.167 176.495 176.300 0.048 0.000 1.145 112 D CA -0.707 53.359 54.000 0.110 0.000 1.091 112 D CB 0.166 41.040 40.800 0.123 0.000 1.364 112 D HN 0.637 nan 8.370 nan 0.000 0.613 113 N N -1.004 117.721 118.700 0.043 0.000 2.205 113 N HA -0.118 4.955 4.740 0.556 0.000 0.186 113 N C 1.082 176.585 175.510 -0.013 0.000 1.015 113 N CA 1.393 54.456 53.050 0.021 0.000 0.862 113 N CB -0.002 38.502 38.487 0.029 0.000 0.986 113 N HN 0.200 nan 8.380 nan 0.000 0.429 114 S N -0.723 114.963 115.700 -0.024 0.000 2.545 114 S HA 0.183 4.986 4.470 0.556 0.000 0.232 114 S C 0.187 174.671 174.600 -0.192 0.000 1.070 114 S CA -0.123 58.032 58.200 -0.075 0.000 0.923 114 S CB 0.374 63.553 63.200 -0.037 0.000 0.806 114 S HN 0.251 nan 8.310 nan 0.000 0.506 115 N N 0.625 119.178 118.700 -0.244 0.000 2.380 115 N HA 0.558 5.631 4.740 0.556 0.000 0.290 115 N C -1.352 173.727 175.510 -0.719 0.000 1.236 115 N CA -0.457 52.271 53.050 -0.537 0.000 0.780 115 N CB 1.401 39.450 38.487 -0.731 0.000 1.438 115 N HN 0.061 nan 8.380 nan 0.000 0.491 116 L N 0.776 121.412 121.223 -0.978 0.000 2.334 116 L HA 0.558 5.232 4.340 0.556 0.000 0.273 116 L C -1.191 175.042 176.870 -1.061 0.000 1.013 116 L CA -0.791 53.403 54.840 -1.078 0.000 0.816 116 L CB 0.890 42.110 42.059 -1.399 0.000 1.278 116 L HN 0.429 nan 8.230 nan 0.000 0.431 117 Y N 1.782 121.757 120.300 -0.541 0.000 2.421 117 Y HA 0.619 5.501 4.550 0.554 0.000 0.339 117 Y C -0.366 175.339 175.900 -0.325 0.000 0.996 117 Y CA -0.676 57.087 58.100 -0.561 0.000 1.046 117 Y CB 2.171 39.905 38.460 -1.210 0.000 1.226 117 Y HN 0.396 nan 8.280 nan 0.000 0.445 118 M N 3.917 123.486 119.600 -0.052 0.000 2.106 118 M HA 0.444 5.258 4.480 0.556 0.000 0.288 118 M C -1.483 174.798 176.300 -0.032 0.000 0.941 118 M CA -0.734 54.570 55.300 0.006 0.000 0.934 118 M CB 1.802 34.446 32.600 0.072 0.000 1.551 118 M HN 0.327 nan 8.290 nan 0.000 0.437 119 V N 5.016 124.908 119.914 -0.036 0.000 2.348 119 V HA 0.407 4.861 4.120 0.556 0.000 0.270 119 V C 0.125 176.191 176.094 -0.047 0.000 1.037 119 V CA -0.167 62.097 62.300 -0.060 0.000 0.872 119 V CB 0.798 32.570 31.823 -0.085 0.000 1.002 119 V HN 0.887 nan 8.190 nan 0.000 0.464 120 M N 3.270 122.897 119.600 0.044 0.000 2.613 120 M HA 0.455 5.269 4.480 0.556 0.000 0.301 120 M C 0.495 176.944 176.300 0.250 0.000 1.205 120 M CA -0.611 54.745 55.300 0.094 0.000 0.950 120 M CB 1.065 33.742 32.600 0.129 0.000 1.585 120 M HN 0.750 nan 8.290 nan 0.000 0.490 121 E N 0.460 120.815 120.200 0.259 0.000 2.415 121 E HA -0.032 4.652 4.350 0.556 0.000 0.262 121 E C -1.368 175.455 176.600 0.372 0.000 1.038 121 E CA -0.234 56.387 56.400 0.369 0.000 0.921 121 E CB 0.441 30.277 29.700 0.226 0.000 0.950 121 E HN 0.623 nan 8.360 nan 0.000 0.438 122 Y N 2.541 122.976 120.300 0.225 0.000 2.350 122 Y HA 0.319 5.211 4.550 0.569 0.000 0.340 122 Y C -0.949 175.067 175.900 0.193 0.000 1.006 122 Y CA -1.115 57.096 58.100 0.185 0.000 1.166 122 Y CB 0.883 39.442 38.460 0.164 0.000 1.168 122 Y HN 0.310 nan 8.280 nan 0.000 0.502 123 V N 9.795 129.631 119.914 -0.131 0.000 2.277 123 V HA 0.184 4.637 4.120 0.556 0.000 0.269 123 V C -1.658 174.261 176.094 -0.292 0.000 1.036 123 V CA -1.331 60.891 62.300 -0.130 0.000 0.821 123 V CB 0.892 32.778 31.823 0.105 0.000 1.052 123 V HN 0.777 nan 8.190 nan 0.000 0.462 124 P HA 0.001 nan 4.420 nan 0.000 0.229 124 P C 1.433 178.772 177.300 0.064 0.000 1.160 124 P CA 0.808 63.728 63.100 -0.300 0.000 0.777 124 P CB 0.460 32.109 31.700 -0.085 0.000 0.814 125 G N -0.274 108.544 108.800 0.029 0.000 2.679 125 G HA2 0.281 4.575 3.960 0.556 0.000 0.212 125 G HA3 0.281 4.575 3.960 0.556 0.000 0.212 125 G C 0.802 175.733 174.900 0.052 0.000 1.137 125 G CA 0.496 45.623 45.100 0.045 0.000 0.787 125 G HN 0.646 nan 8.290 nan 0.000 0.534 126 G N -0.623 108.002 108.800 -0.290 0.000 2.661 126 G HA2 -0.115 4.179 3.960 0.556 0.000 0.685 126 G HA3 -0.115 4.179 3.960 0.556 0.000 0.685 126 G C -0.534 174.313 174.900 -0.089 0.000 1.298 126 G CA -0.598 44.115 45.100 -0.646 0.000 0.855 126 G HN 0.404 nan 8.290 nan 0.000 0.560 127 E N -0.053 120.115 120.200 -0.054 0.000 2.366 127 E HA 0.333 5.017 4.350 0.556 0.000 0.266 127 E C 1.712 178.439 176.600 0.211 0.000 1.051 127 E CA -0.079 56.411 56.400 0.151 0.000 0.884 127 E CB 1.067 30.890 29.700 0.205 0.000 1.006 127 E HN 0.568 nan 8.360 nan 0.000 0.417 128 M N 3.522 123.261 119.600 0.232 0.000 2.117 128 M HA -0.174 4.640 4.480 0.556 0.000 0.262 128 M C 1.783 178.234 176.300 0.252 0.000 1.065 128 M CA 1.542 57.001 55.300 0.265 0.000 1.114 128 M CB -0.110 32.556 32.600 0.110 0.000 1.361 128 M HN 0.734 nan 8.290 nan 0.000 0.408 129 F N 1.347 121.338 119.950 0.068 0.000 2.063 129 F HA -0.391 4.466 4.527 0.549 0.000 0.298 129 F C 2.668 178.455 175.800 -0.022 0.000 1.105 129 F CA 2.784 60.798 58.000 0.023 0.000 1.215 129 F CB -0.738 38.281 39.000 0.032 0.000 0.972 129 F HN 0.441 nan 8.300 nan 0.000 0.483 130 S N -0.619 115.139 115.700 0.097 0.000 2.368 130 S HA -0.259 4.545 4.470 0.556 0.000 0.225 130 S C 2.037 176.475 174.600 -0.269 0.000 1.030 130 S CA 1.496 59.622 58.200 -0.124 0.000 0.999 130 S CB -1.160 61.957 63.200 -0.138 0.000 0.844 130 S HN 0.625 nan 8.310 nan 0.000 0.459 131 H N 0.853 119.923 119.070 -0.001 0.000 2.389 131 H HA 0.091 4.979 4.556 0.553 0.000 0.299 131 H C 2.243 177.549 175.328 -0.037 0.000 1.081 131 H CA 1.392 57.425 56.048 -0.025 0.000 1.345 131 H CB -0.552 29.189 29.762 -0.036 0.000 1.393 131 H HN 0.380 nan 8.280 nan 0.000 0.520 132 L N 1.234 122.459 121.223 0.003 0.000 2.056 132 L HA -0.109 4.564 4.340 0.556 0.000 0.207 132 L C 2.427 179.068 176.870 -0.380 0.000 1.078 132 L CA 1.416 56.022 54.840 -0.390 0.000 0.749 132 L CB -0.285 41.453 42.059 -0.535 0.000 0.901 132 L HN -0.068 nan 8.230 nan 0.000 0.433 133 R N -0.288 119.958 120.500 -0.423 0.000 2.081 133 R HA -0.140 4.534 4.340 0.556 0.000 0.235 133 R C 2.392 178.553 176.300 -0.231 0.000 1.131 133 R CA 1.606 57.469 56.100 -0.395 0.000 0.960 133 R CB -0.746 29.217 30.300 -0.561 0.000 0.856 133 R HN 0.461 nan 8.270 nan 0.000 0.436 134 R N 0.624 121.017 120.500 -0.178 0.000 2.064 134 R HA -0.020 4.654 4.340 0.556 0.000 0.228 134 R C 2.363 178.617 176.300 -0.077 0.000 1.144 134 R CA 1.452 57.492 56.100 -0.101 0.000 0.932 134 R CB -0.340 29.921 30.300 -0.065 0.000 0.833 134 R HN 0.106 nan 8.270 nan 0.000 0.429 135 I N -0.532 119.999 120.570 -0.064 0.000 2.286 135 I HA -0.106 4.398 4.170 0.556 0.000 0.248 135 I C 1.838 177.911 176.117 -0.074 0.000 1.115 135 I CA 1.471 62.745 61.300 -0.044 0.000 1.392 135 I CB -0.171 37.833 38.000 0.006 0.000 1.065 135 I HN 0.753 nan 8.210 nan 0.000 0.418 136 G N 1.111 109.829 108.800 -0.136 0.000 2.792 136 G HA2 -0.184 4.109 3.960 0.556 0.000 0.201 136 G HA3 -0.184 4.109 3.960 0.556 0.000 0.201 136 G C 0.415 175.187 174.900 -0.215 0.000 1.322 136 G CA -0.004 45.009 45.100 -0.144 0.000 0.910 136 G HN 0.473 nan 8.290 nan 0.000 0.535 137 R N -0.707 119.665 120.500 -0.213 0.000 2.692 137 R HA 0.704 5.378 4.340 0.556 0.000 0.269 137 R C -1.390 174.811 176.300 -0.166 0.000 1.030 137 R CA -0.979 54.946 56.100 -0.292 0.000 0.882 137 R CB 0.687 30.887 30.300 -0.166 0.000 1.250 137 R HN 0.194 nan 8.270 nan 0.000 0.465 138 F N 1.074 120.911 119.950 -0.188 0.000 2.379 138 F HA 0.389 5.249 4.527 0.554 0.000 0.332 138 F C 1.110 176.829 175.800 -0.135 0.000 1.096 138 F CA -1.142 56.697 58.000 -0.268 0.000 1.105 138 F CB 1.603 40.360 39.000 -0.406 0.000 1.189 138 F HN 0.720 nan 8.300 nan 0.000 0.515 139 S N 0.797 116.567 115.700 0.117 0.000 2.589 139 S HA 0.097 4.901 4.470 0.556 0.000 0.265 139 S C 0.935 175.586 174.600 0.085 0.000 1.342 139 S CA -0.529 57.705 58.200 0.055 0.000 1.005 139 S CB 0.637 63.854 63.200 0.029 0.000 0.909 139 S HN 0.676 nan 8.310 nan 0.000 0.555 140 E N 1.359 121.592 120.200 0.056 0.000 2.085 140 E HA -0.119 4.565 4.350 0.556 0.000 0.194 140 E C -0.776 175.805 176.600 -0.031 0.000 0.994 140 E CA 1.443 57.907 56.400 0.108 0.000 0.801 140 E CB -1.458 28.332 29.700 0.150 0.000 0.743 140 E HN 0.597 nan 8.360 nan 0.000 0.453 141 P HA -0.173 nan 4.420 nan 0.000 0.216 141 P C 1.121 178.331 177.300 -0.149 0.000 1.150 141 P CA 1.331 64.309 63.100 -0.202 0.000 0.837 141 P CB -0.065 31.522 31.700 -0.187 0.000 0.786 142 H N -0.508 118.436 119.070 -0.210 0.000 2.293 142 H HA -0.066 4.820 4.556 0.550 0.000 0.300 142 H C 1.921 177.098 175.328 -0.252 0.000 1.082 142 H CA 1.382 57.235 56.048 -0.325 0.000 1.308 142 H CB -0.253 29.323 29.762 -0.311 0.000 1.375 142 H HN -0.021 nan 8.280 nan 0.000 0.495 143 A N 1.200 124.153 122.820 0.221 0.000 1.933 143 A HA -0.196 4.458 4.320 0.556 0.000 0.218 143 A C 2.378 180.167 177.584 0.342 0.000 1.175 143 A CA 1.596 53.856 52.037 0.371 0.000 0.628 143 A CB -0.653 18.576 19.000 0.382 0.000 0.814 143 A HN 0.534 nan 8.150 nan 0.000 0.444 144 R N -1.562 119.013 120.500 0.124 0.000 2.075 144 R HA -0.138 4.535 4.340 0.556 0.000 0.232 144 R C 1.977 178.297 176.300 0.033 0.000 1.126 144 R CA 1.718 57.752 56.100 -0.109 0.000 0.963 144 R CB -0.523 29.212 30.300 -0.942 0.000 0.858 144 R HN 0.453 nan 8.270 nan 0.000 0.435 145 F N 1.099 120.903 119.950 -0.244 0.000 2.065 145 F HA -0.272 4.608 4.527 0.589 0.000 0.298 145 F C 1.530 177.210 175.800 -0.199 0.000 1.112 145 F CA 1.607 59.411 58.000 -0.327 0.000 1.212 145 F CB -0.593 38.077 39.000 -0.550 0.000 0.975 145 F HN 0.002 nan 8.300 nan 0.000 0.476 146 Y N 0.420 120.620 120.300 -0.166 0.000 2.242 146 Y HA -0.004 4.874 4.550 0.546 0.000 0.291 146 Y C 2.658 178.508 175.900 -0.084 0.000 1.137 146 Y CA 0.664 58.632 58.100 -0.220 0.000 1.181 146 Y CB -1.668 36.824 38.460 0.054 0.000 0.989 146 Y HN 0.183 nan 8.280 nan 0.000 0.527 147 A N 0.106 123.104 122.820 0.296 0.000 1.933 147 A HA -0.074 4.579 4.320 0.556 0.000 0.218 147 A C 2.508 180.308 177.584 0.361 0.000 1.175 147 A CA 1.720 53.995 52.037 0.397 0.000 0.628 147 A CB -1.149 18.228 19.000 0.629 0.000 0.814 147 A HN 0.369 nan 8.150 nan 0.000 0.444 148 A N -0.633 122.340 122.820 0.255 0.000 1.940 148 A HA -0.240 4.414 4.320 0.556 0.000 0.219 148 A C 2.100 179.756 177.584 0.119 0.000 1.176 148 A CA 1.747 53.839 52.037 0.091 0.000 0.631 148 A CB -0.562 18.194 19.000 -0.406 0.000 0.814 148 A HN 0.662 nan 8.150 nan 0.000 0.446 149 Q N -0.798 118.899 119.800 -0.171 0.000 2.124 149 Q HA -0.117 4.557 4.340 0.556 0.000 0.202 149 Q C 1.913 177.887 176.000 -0.042 0.000 0.977 149 Q CA 1.247 56.834 55.803 -0.359 0.000 0.850 149 Q CB -0.209 28.007 28.738 -0.871 0.000 0.901 149 Q HN 0.608 nan 8.270 nan 0.000 0.429 150 I N -0.171 120.360 120.570 -0.065 0.000 2.353 150 I HA -0.176 4.328 4.170 0.556 0.000 0.248 150 I C 2.251 178.258 176.117 -0.183 0.000 1.119 150 I CA 0.895 62.053 61.300 -0.236 0.000 1.417 150 I CB -1.027 36.793 38.000 -0.300 0.000 1.078 150 I HN 0.055 nan 8.210 nan 0.000 0.421 151 V N 1.208 121.211 119.914 0.147 0.000 2.287 151 V HA -0.263 4.190 4.120 0.556 0.000 0.248 151 V C 2.613 178.883 176.094 0.294 0.000 1.053 151 V CA 1.626 64.134 62.300 0.347 0.000 1.027 151 V CB -0.516 31.474 31.823 0.279 0.000 0.646 151 V HN 0.320 nan 8.190 nan 0.000 0.447 152 L N -0.566 120.848 121.223 0.319 0.000 2.141 152 L HA -0.148 4.526 4.340 0.556 0.000 0.209 152 L C 2.574 179.601 176.870 0.262 0.000 1.094 152 L CA 1.756 56.823 54.840 0.379 0.000 0.763 152 L CB -0.916 41.546 42.059 0.671 0.000 0.908 152 L HN 0.367 nan 8.230 nan 0.000 0.437 153 T N -0.414 114.311 114.554 0.285 0.000 2.777 153 T HA -0.108 4.576 4.350 0.556 0.000 0.266 153 T C 1.681 176.406 174.700 0.042 0.000 1.040 153 T CA 1.098 63.257 62.100 0.099 0.000 1.141 153 T CB -0.171 68.812 68.868 0.192 0.000 0.868 153 T HN 0.064 nan 8.240 nan 0.000 0.444 154 F N 1.575 121.407 119.950 -0.197 0.000 2.163 154 F HA 0.091 4.965 4.527 0.578 0.000 0.297 154 F C 2.474 177.988 175.800 -0.476 0.000 1.094 154 F CA 0.223 57.854 58.000 -0.615 0.000 1.290 154 F CB -1.064 37.318 39.000 -1.030 0.000 1.017 154 F HN 0.267 nan 8.300 nan 0.000 0.483 155 E N -0.566 119.717 120.200 0.138 0.000 2.070 155 E HA -0.327 4.357 4.350 0.556 0.000 0.197 155 E C 2.292 178.900 176.600 0.012 0.000 1.004 155 E CA 1.750 58.239 56.400 0.148 0.000 0.805 155 E CB -0.508 29.275 29.700 0.139 0.000 0.744 155 E HN 0.461 nan 8.360 nan 0.000 0.451 156 Y N 0.852 120.996 120.300 -0.260 0.000 2.133 156 Y HA -0.176 4.725 4.550 0.586 0.000 0.287 156 Y C 2.000 177.738 175.900 -0.271 0.000 1.134 156 Y CA 1.776 59.651 58.100 -0.374 0.000 1.133 156 Y CB -0.267 37.608 38.460 -0.974 0.000 0.987 156 Y HN 0.010 nan 8.280 nan 0.000 0.502 157 L N -0.666 120.448 121.223 -0.182 0.000 2.017 157 L HA -0.256 4.417 4.340 0.556 0.000 0.208 157 L C 2.470 179.221 176.870 -0.199 0.000 1.073 157 L CA 1.403 56.105 54.840 -0.229 0.000 0.745 157 L CB -0.865 41.200 42.059 0.010 0.000 0.894 157 L HN 0.291 nan 8.230 nan 0.000 0.432 158 H N -0.387 118.574 119.070 -0.181 0.000 2.421 158 H HA -0.110 4.786 4.556 0.567 0.000 0.298 158 H C 2.596 177.815 175.328 -0.181 0.000 1.087 158 H CA 1.339 57.291 56.048 -0.159 0.000 1.330 158 H CB -0.495 29.238 29.762 -0.048 0.000 1.388 158 H HN 0.410 nan 8.280 nan 0.000 0.526 159 S N -0.045 115.597 115.700 -0.097 0.000 2.474 159 S HA -0.059 4.744 4.470 0.556 0.000 0.235 159 S C 1.638 176.078 174.600 -0.267 0.000 0.997 159 S CA 0.519 58.628 58.200 -0.152 0.000 0.949 159 S CB -0.195 62.909 63.200 -0.159 0.000 0.766 159 S HN 0.090 nan 8.310 nan 0.000 0.517 160 L N 1.976 122.942 121.223 -0.429 0.000 2.611 160 L HA 0.296 4.970 4.340 0.556 0.000 0.229 160 L C 0.135 176.725 176.870 -0.466 0.000 1.137 160 L CA 0.344 54.822 54.840 -0.603 0.000 0.901 160 L CB -1.020 40.383 42.059 -1.093 0.000 1.098 160 L HN 0.240 nan 8.230 nan 0.000 0.456 161 D N -0.806 119.423 120.400 -0.285 0.000 3.012 161 D HA -0.240 4.734 4.640 0.556 0.000 0.222 161 D C 0.182 176.362 176.300 -0.201 0.000 1.167 161 D CA 0.586 54.457 54.000 -0.214 0.000 0.854 161 D CB -1.403 39.280 40.800 -0.196 0.000 1.107 161 D HN 0.267 nan 8.370 nan 0.000 0.421 162 L N 0.707 121.813 121.223 -0.196 0.000 2.312 162 L HA 0.488 5.161 4.340 0.556 0.000 0.281 162 L C 0.865 177.737 176.870 0.004 0.000 1.070 162 L CA -0.532 54.247 54.840 -0.101 0.000 0.805 162 L CB 1.291 43.283 42.059 -0.111 0.000 1.174 162 L HN -0.108 nan 8.230 nan 0.000 0.434 163 I N 2.031 122.608 120.570 0.011 0.000 2.404 163 I HA 0.120 4.624 4.170 0.556 0.000 0.293 163 I C 0.012 176.181 176.117 0.086 0.000 0.992 163 I CA -0.506 60.798 61.300 0.006 0.000 1.149 163 I CB 1.914 39.883 38.000 -0.052 0.000 1.315 163 I HN 0.604 nan 8.210 nan 0.000 0.446 164 Y N 6.215 126.468 120.300 -0.079 0.000 2.230 164 Y HA 0.097 5.002 4.550 0.591 0.000 0.294 164 Y C 1.314 177.201 175.900 -0.020 0.000 1.120 164 Y CA 0.883 58.948 58.100 -0.057 0.000 1.129 164 Y CB 0.265 38.677 38.460 -0.080 0.000 1.040 164 Y HN 0.543 nan 8.280 nan 0.000 0.519 165 R N 0.250 120.621 120.500 -0.214 0.000 3.872 165 R HA -0.213 4.461 4.340 0.556 0.000 0.341 165 R C -0.789 175.344 176.300 -0.278 0.000 1.172 165 R CA 1.003 56.987 56.100 -0.195 0.000 0.901 165 R CB -2.254 27.983 30.300 -0.106 0.000 1.422 165 R HN 0.457 nan 8.270 nan 0.000 0.523 166 D N 0.005 120.141 120.400 -0.440 0.000 3.279 166 D HA 0.115 5.088 4.640 0.556 0.000 0.336 166 D C -0.875 175.437 176.300 0.020 0.000 1.512 166 D CA -0.427 53.436 54.000 -0.228 0.000 0.754 166 D CB 0.351 41.019 40.800 -0.220 0.000 1.278 166 D HN 0.090 nan 8.370 nan 0.000 0.553 167 L N 2.246 123.638 121.223 0.281 0.000 2.513 167 L HA 0.292 4.965 4.340 0.556 0.000 0.272 167 L C -0.051 176.696 176.870 -0.205 0.000 1.187 167 L CA 1.043 56.066 54.840 0.305 0.000 0.895 167 L CB -0.117 42.218 42.059 0.459 0.000 1.147 167 L HN 0.240 nan 8.230 nan 0.000 0.483 168 K N 2.893 123.158 120.400 -0.224 0.000 2.660 168 K HA 0.392 5.045 4.320 0.556 0.000 0.285 168 K C -2.830 173.720 176.600 -0.084 0.000 0.997 168 K CA -1.400 54.594 56.287 -0.489 0.000 0.861 168 K CB 0.700 32.851 32.500 -0.582 0.000 1.469 168 K HN 0.038 nan 8.250 nan 0.000 0.395 169 P HA -0.159 nan 4.420 nan 0.000 0.219 169 P C 0.406 177.816 177.300 0.183 0.000 1.146 169 P CA 1.338 64.532 63.100 0.158 0.000 0.808 169 P CB 0.164 32.014 31.700 0.250 0.000 0.779 170 E N -0.754 119.523 120.200 0.127 0.000 2.153 170 E HA -0.141 4.543 4.350 0.556 0.000 0.194 170 E C 1.258 177.901 176.600 0.071 0.000 0.988 170 E CA 0.992 57.412 56.400 0.034 0.000 0.811 170 E CB -0.626 28.984 29.700 -0.150 0.000 0.746 170 E HN 0.262 nan 8.360 nan 0.000 0.466 171 N N -0.301 118.443 118.700 0.073 0.000 2.336 171 N HA 0.091 5.164 4.740 0.556 0.000 0.189 171 N C -0.615 174.966 175.510 0.119 0.000 1.113 171 N CA 0.248 53.365 53.050 0.111 0.000 0.858 171 N CB 0.449 39.026 38.487 0.150 0.000 0.970 171 N HN 0.100 nan 8.380 nan 0.000 0.471 172 L N 1.446 122.730 121.223 0.102 0.000 2.277 172 L HA 0.431 5.104 4.340 0.556 0.000 0.284 172 L C -0.334 176.599 176.870 0.105 0.000 1.028 172 L CA -0.533 54.352 54.840 0.075 0.000 0.835 172 L CB 1.069 43.135 42.059 0.011 0.000 1.215 172 L HN -0.198 nan 8.230 nan 0.000 0.425 173 L N 4.141 125.446 121.223 0.137 0.000 2.350 173 L HA 0.445 5.119 4.340 0.556 0.000 0.275 173 L C -0.071 176.875 176.870 0.128 0.000 1.099 173 L CA -0.620 54.321 54.840 0.168 0.000 0.808 173 L CB 1.390 43.580 42.059 0.218 0.000 1.149 173 L HN 0.390 nan 8.230 nan 0.000 0.442 174 I N 1.814 122.464 120.570 0.132 0.000 2.336 174 I HA 0.207 4.711 4.170 0.556 0.000 0.292 174 I C -0.065 176.106 176.117 0.090 0.000 0.991 174 I CA -0.605 60.761 61.300 0.110 0.000 1.227 174 I CB 1.064 39.136 38.000 0.119 0.000 1.366 174 I HN 0.595 nan 8.210 nan 0.000 0.466 175 D N 4.568 125.027 120.400 0.099 0.000 2.506 175 D HA 0.075 5.048 4.640 0.556 0.000 0.272 175 D C 0.649 176.953 176.300 0.007 0.000 1.214 175 D CA -0.459 53.578 54.000 0.061 0.000 1.067 175 D CB 0.646 41.496 40.800 0.084 0.000 1.117 175 D HN 0.516 nan 8.370 nan 0.000 0.578 176 Q N -1.573 118.206 119.800 -0.035 0.000 2.291 176 Q HA -0.144 4.530 4.340 0.556 0.000 0.205 176 Q C 1.168 177.110 176.000 -0.096 0.000 0.970 176 Q CA 1.129 56.870 55.803 -0.104 0.000 0.876 176 Q CB 0.069 28.683 28.738 -0.206 0.000 0.935 176 Q HN 0.417 nan 8.270 nan 0.000 0.455 177 Q N -1.623 118.173 119.800 -0.008 0.000 2.360 177 Q HA 0.181 4.854 4.340 0.556 0.000 0.202 177 Q C 0.698 176.794 176.000 0.159 0.000 0.915 177 Q CA 0.610 56.457 55.803 0.072 0.000 0.943 177 Q CB 0.956 29.765 28.738 0.117 0.000 1.064 177 Q HN 0.506 nan 8.270 nan 0.000 0.511 178 G N -0.961 107.880 108.800 0.068 0.000 2.179 178 G HA2 -0.317 3.977 3.960 0.556 0.000 0.260 178 G HA3 -0.317 3.977 3.960 0.556 0.000 0.260 178 G C -0.266 174.749 174.900 0.191 0.000 0.977 178 G CA -0.064 45.050 45.100 0.024 0.000 0.641 178 G HN 0.299 nan 8.290 nan 0.000 0.533 179 Y N -0.317 120.098 120.300 0.192 0.000 2.392 179 Y HA 0.704 5.540 4.550 0.477 0.000 0.323 179 Y C 1.303 177.266 175.900 0.105 0.000 1.291 179 Y CA -0.861 57.340 58.100 0.167 0.000 1.345 179 Y CB 0.692 39.249 38.460 0.162 0.000 1.320 179 Y HN 0.117 nan 8.280 nan 0.000 0.518 180 I N 2.372 123.042 120.570 0.168 0.000 2.428 180 I HA 0.238 4.742 4.170 0.556 0.000 0.296 180 I C -0.533 175.719 176.117 0.224 0.000 0.985 180 I CA -0.740 60.620 61.300 0.099 0.000 1.260 180 I CB 0.748 38.717 38.000 -0.051 0.000 1.389 180 I HN 0.286 nan 8.210 nan 0.000 0.484 181 K N 5.701 126.211 120.400 0.183 0.000 2.358 181 K HA 0.417 5.071 4.320 0.556 0.000 0.260 181 K C -1.003 175.703 176.600 0.177 0.000 0.956 181 K CA -0.708 55.701 56.287 0.204 0.000 0.834 181 K CB 2.064 34.676 32.500 0.187 0.000 1.102 181 K HN 0.257 nan 8.250 nan 0.000 0.431 182 V N 2.526 122.550 119.914 0.183 0.000 2.508 182 V HA 0.317 4.770 4.120 0.556 0.000 0.281 182 V C 0.454 176.713 176.094 0.275 0.000 1.041 182 V CA -0.263 62.109 62.300 0.121 0.000 1.016 182 V CB 0.849 32.647 31.823 -0.041 0.000 0.984 182 V HN 0.867 nan 8.190 nan 0.000 0.478 183 A N 3.777 126.746 122.820 0.248 0.000 2.430 183 A HA 0.770 5.423 4.320 0.556 0.000 0.300 183 A C -0.213 177.553 177.584 0.304 0.000 1.124 183 A CA -0.472 51.775 52.037 0.351 0.000 0.766 183 A CB 1.194 20.353 19.000 0.265 0.000 1.328 183 A HN 0.869 nan 8.150 nan 0.000 0.424 184 D N -1.199 119.428 120.400 0.379 0.000 4.494 184 D HA -0.138 4.836 4.640 0.556 0.000 0.243 184 D C -1.065 175.338 176.300 0.171 0.000 1.082 184 D CA 0.552 54.705 54.000 0.254 0.000 1.170 184 D CB -1.111 39.760 40.800 0.119 0.000 0.792 184 D HN 0.404 nan 8.370 nan 0.000 0.376 185 F N 1.088 121.152 119.950 0.190 0.000 2.730 185 F HA 0.367 5.209 4.527 0.525 0.000 0.295 185 F C 2.177 178.002 175.800 0.040 0.000 1.143 185 F CA 0.192 58.302 58.000 0.183 0.000 1.367 185 F CB 0.631 39.775 39.000 0.240 0.000 0.970 185 F HN 0.387 nan 8.300 nan 0.000 0.514 186 G N -0.260 108.543 108.800 0.004 0.000 2.462 186 G HA2 -0.258 4.036 3.960 0.556 0.000 0.220 186 G HA3 -0.258 4.036 3.960 0.556 0.000 0.220 186 G C 1.116 175.723 174.900 -0.489 0.000 1.121 186 G CA 0.886 45.852 45.100 -0.222 0.000 0.758 186 G HN 0.341 nan 8.290 nan 0.000 0.559 187 F N 0.874 120.768 119.950 -0.092 0.000 2.661 187 F HA 0.592 5.451 4.527 0.553 0.000 0.306 187 F C 1.427 177.149 175.800 -0.129 0.000 1.094 187 F CA -1.124 56.732 58.000 -0.239 0.000 1.254 187 F CB 0.105 38.936 39.000 -0.281 0.000 1.040 187 F HN 0.147 nan 8.300 nan 0.000 0.562 188 A N 1.420 124.310 122.820 0.117 0.000 2.445 188 A HA 0.435 5.088 4.320 0.556 0.000 0.242 188 A C 0.250 177.976 177.584 0.236 0.000 1.075 188 A CA 0.071 52.232 52.037 0.206 0.000 0.777 188 A CB 0.298 19.566 19.000 0.447 0.000 1.013 188 A HN 0.295 nan 8.150 nan 0.000 0.493 189 K N 0.991 121.506 120.400 0.192 0.000 2.525 189 K HA 0.369 5.023 4.320 0.556 0.000 0.254 189 K C -0.917 175.741 176.600 0.097 0.000 0.934 189 K CA -0.617 55.779 56.287 0.181 0.000 0.802 189 K CB 1.694 34.285 32.500 0.151 0.000 1.295 189 K HN 0.772 nan 8.250 nan 0.000 0.433 190 R N 3.176 123.728 120.500 0.088 0.000 2.196 190 R HA 0.378 5.052 4.340 0.556 0.000 0.340 190 R C -1.462 174.827 176.300 -0.018 0.000 1.043 190 R CA -0.382 55.678 56.100 -0.066 0.000 0.883 190 R CB 1.081 31.194 30.300 -0.312 0.000 1.078 190 R HN 0.335 nan 8.270 nan 0.000 0.462 191 V N 4.926 124.801 119.914 -0.065 0.000 2.711 191 V HA 0.244 4.697 4.120 0.556 0.000 0.304 191 V C -0.183 175.852 176.094 -0.099 0.000 1.097 191 V CA -0.622 61.642 62.300 -0.060 0.000 0.906 191 V CB 2.127 33.903 31.823 -0.078 0.000 1.015 191 V HN 0.880 nan 8.190 nan 0.000 0.427 192 K N 3.315 123.669 120.400 -0.076 0.000 2.067 192 K HA 0.222 4.876 4.320 0.556 0.000 0.203 192 K C 1.376 177.916 176.600 -0.100 0.000 1.048 192 K CA 1.317 57.554 56.287 -0.083 0.000 0.954 192 K CB -0.017 32.451 32.500 -0.054 0.000 0.737 192 K HN 0.865 nan 8.250 nan 0.000 0.444 193 G N 1.482 110.222 108.800 -0.100 0.000 3.197 193 G HA2 0.028 4.321 3.960 0.556 0.000 0.167 193 G HA3 0.028 4.321 3.960 0.556 0.000 0.167 193 G C -0.090 174.667 174.900 -0.239 0.000 1.914 193 G CA -0.122 44.899 45.100 -0.132 0.000 0.956 193 G HN 0.264 nan 8.290 nan 0.000 0.480 194 R N -1.887 118.397 120.500 -0.360 0.000 2.828 194 R HA 0.763 5.437 4.340 0.556 0.000 0.264 194 R C -1.095 174.607 176.300 -0.997 0.000 1.022 194 R CA -0.568 55.137 56.100 -0.658 0.000 1.021 194 R CB 1.642 31.509 30.300 -0.721 0.000 1.163 194 R HN 0.429 nan 8.270 nan 0.000 0.494 195 T N -0.758 113.030 114.554 -1.276 0.000 2.816 195 T HA 0.560 5.244 4.350 0.556 0.000 0.299 195 T C -1.508 172.460 174.700 -1.220 0.000 1.230 195 T CA -0.681 60.775 62.100 -1.075 0.000 1.007 195 T CB 1.127 69.668 68.868 -0.545 0.000 1.289 195 T HN 0.565 nan 8.240 nan 0.000 0.508 199 C N 1.456 120.617 119.300 -0.232 0.000 3.311 199 C HA 1.041 5.835 4.460 0.556 0.000 0.325 199 C C 0.346 175.010 174.990 -0.543 0.000 1.352 199 C CA 0.260 58.954 59.018 -0.541 0.000 1.308 199 C CB 1.113 28.295 27.740 -0.930 0.000 1.619 199 C HN 1.763 nan 8.230 nan 0.000 0.469 200 G N 0.722 109.120 108.800 -0.670 0.000 2.331 200 G HA2 0.433 4.727 3.960 0.556 0.000 0.479 200 G HA3 0.433 4.727 3.960 0.556 0.000 0.479 200 G C -0.925 173.885 174.900 -0.150 0.000 1.262 200 G CA -0.076 44.821 45.100 -0.337 0.000 1.029 200 G HN 1.385 nan 8.290 nan 0.000 0.487 201 T N 2.338 116.895 114.554 0.004 0.000 2.829 201 T HA 0.603 5.287 4.350 0.556 0.000 0.280 201 T C -1.419 173.405 174.700 0.207 0.000 0.999 201 T CA -0.686 61.474 62.100 0.101 0.000 0.983 201 T CB 2.325 71.258 68.868 0.109 0.000 0.968 201 T HN 0.274 nan 8.240 nan 0.000 0.446 202 P HA -0.164 nan 4.420 nan 0.000 0.217 202 P C 1.164 178.645 177.300 0.302 0.000 1.158 202 P CA 1.231 64.524 63.100 0.321 0.000 0.887 202 P CB 0.262 32.083 31.700 0.201 0.000 0.792 203 E N -2.562 117.811 120.200 0.288 0.000 2.265 203 E HA -0.160 4.523 4.350 0.556 0.000 0.196 203 E C 1.226 177.916 176.600 0.149 0.000 0.996 203 E CA 1.071 57.612 56.400 0.235 0.000 0.832 203 E CB -0.583 29.255 29.700 0.230 0.000 0.756 203 E HN 0.462 nan 8.360 nan 0.000 0.491 204 Y N -0.626 119.829 120.300 0.258 0.000 2.467 204 Y HA 0.249 5.136 4.550 0.562 0.000 0.250 204 Y C 0.204 176.264 175.900 0.266 0.000 1.155 204 Y CA -0.335 57.947 58.100 0.303 0.000 1.249 204 Y CB 0.455 39.051 38.460 0.227 0.000 1.146 204 Y HN -0.123 nan 8.280 nan 0.000 0.524 205 L N 0.861 122.202 121.223 0.196 0.000 2.416 205 L HA 0.317 4.991 4.340 0.556 0.000 0.272 205 L C 0.696 177.352 176.870 -0.356 0.000 1.161 205 L CA -0.630 54.162 54.840 -0.081 0.000 0.845 205 L CB 0.469 42.423 42.059 -0.175 0.000 1.119 205 L HN 0.074 nan 8.230 nan 0.000 0.464 206 A N 5.398 127.838 122.820 -0.634 0.000 2.351 206 A HA 0.392 5.046 4.320 0.556 0.000 0.257 206 A C -1.482 175.576 177.584 -0.876 0.000 1.087 206 A CA -1.274 50.028 52.037 -1.226 0.000 0.798 206 A CB 0.092 18.605 19.000 -0.812 0.000 1.033 206 A HN 0.609 nan 8.150 nan 0.000 0.488 207 P HA -0.215 nan 4.420 nan 0.000 0.218 207 P C 1.157 178.217 177.300 -0.400 0.000 1.148 207 P CA 1.684 64.441 63.100 -0.572 0.000 0.822 207 P CB 0.030 31.429 31.700 -0.502 0.000 0.784 208 E N 0.147 120.118 120.200 -0.382 0.000 2.268 208 E HA -0.120 4.564 4.350 0.556 0.000 0.195 208 E C 1.956 178.401 176.600 -0.258 0.000 0.995 208 E CA 0.932 57.187 56.400 -0.241 0.000 0.836 208 E CB -0.975 28.629 29.700 -0.160 0.000 0.763 208 E HN 0.292 nan 8.360 nan 0.000 0.491 209 I N 0.886 121.199 120.570 -0.429 0.000 2.277 209 I HA -0.172 4.331 4.170 0.556 0.000 0.243 209 I C 2.588 178.505 176.117 -0.334 0.000 1.094 209 I CA 0.709 61.726 61.300 -0.472 0.000 1.393 209 I CB -0.225 37.374 38.000 -0.669 0.000 1.078 209 I HN -0.023 nan 8.210 nan 0.000 0.417 210 I N 0.723 121.058 120.570 -0.390 0.000 2.335 210 I HA -0.285 4.218 4.170 0.556 0.000 0.251 210 I C 2.044 178.009 176.117 -0.254 0.000 1.129 210 I CA 1.510 62.569 61.300 -0.402 0.000 1.402 210 I CB -0.181 37.560 38.000 -0.431 0.000 1.069 210 I HN 0.211 nan 8.210 nan 0.000 0.424 211 L N -0.814 120.290 121.223 -0.198 0.000 2.592 211 L HA 0.123 4.797 4.340 0.556 0.000 0.227 211 L C 1.085 177.922 176.870 -0.056 0.000 1.127 211 L CA 0.030 54.800 54.840 -0.117 0.000 0.884 211 L CB 0.029 42.022 42.059 -0.109 0.000 1.065 211 L HN 0.167 nan 8.230 nan 0.000 0.457 212 S N -0.293 115.382 115.700 -0.042 0.000 3.787 212 S HA -0.176 4.628 4.470 0.556 0.000 0.321 212 S C 1.213 175.890 174.600 0.129 0.000 1.119 212 S CA 0.710 58.939 58.200 0.048 0.000 0.918 212 S CB -0.783 62.433 63.200 0.025 0.000 0.913 212 S HN 0.472 nan 8.310 nan 0.000 0.506 213 K N 0.509 120.976 120.400 0.112 0.000 2.323 213 K HA 0.346 5.000 4.320 0.556 0.000 0.197 213 K C 0.901 177.590 176.600 0.148 0.000 1.043 213 K CA 0.670 57.024 56.287 0.112 0.000 0.997 213 K CB 0.394 32.913 32.500 0.032 0.000 0.807 213 K HN 0.784 nan 8.250 nan 0.000 0.497 214 G N 1.224 110.072 108.800 0.079 0.000 3.409 214 G HA2 -0.184 4.109 3.960 0.556 0.000 0.686 214 G HA3 -0.184 4.109 3.960 0.556 0.000 0.686 214 G C -0.910 173.814 174.900 -0.293 0.000 1.017 214 G CA -0.365 44.445 45.100 -0.484 0.000 0.854 214 G HN 0.241 nan 8.290 nan 0.000 0.508 215 Y N 0.499 120.528 120.300 -0.452 0.000 2.715 215 Y HA 0.881 5.764 4.550 0.554 0.000 0.331 215 Y C -0.150 175.576 175.900 -0.291 0.000 1.197 215 Y CA -1.050 56.878 58.100 -0.287 0.000 1.079 215 Y CB 1.071 39.398 38.460 -0.222 0.000 1.298 215 Y HN 1.006 nan 8.280 nan 0.000 0.477 216 N N -1.059 117.628 118.700 -0.021 0.000 3.387 216 N HA 0.201 5.275 4.740 0.556 0.000 0.322 216 N C -0.147 175.328 175.510 -0.059 0.000 1.588 216 N CA -0.673 52.303 53.050 -0.122 0.000 0.778 216 N CB 0.544 38.944 38.487 -0.145 0.000 1.883 216 N HN 0.757 nan 8.380 nan 0.000 0.628 217 K N -1.431 118.847 120.400 -0.204 0.000 2.366 217 K HA -0.076 4.578 4.320 0.556 0.000 0.202 217 K C 1.403 177.851 176.600 -0.252 0.000 1.045 217 K CA 1.554 57.588 56.287 -0.423 0.000 0.934 217 K CB -0.555 31.409 32.500 -0.894 0.000 0.746 217 K HN 0.467 nan 8.250 nan 0.000 0.470 218 A N 2.057 124.883 122.820 0.009 0.000 2.019 218 A HA -0.101 4.553 4.320 0.556 0.000 0.219 218 A C 2.439 180.150 177.584 0.212 0.000 1.164 218 A CA 1.460 53.635 52.037 0.230 0.000 0.644 218 A CB -0.771 18.355 19.000 0.211 0.000 0.805 218 A HN 0.333 nan 8.150 nan 0.000 0.449 219 V N -1.913 118.048 119.914 0.077 0.000 2.469 219 V HA -0.241 4.212 4.120 0.556 0.000 0.251 219 V C 1.736 177.903 176.094 0.122 0.000 1.064 219 V CA 2.506 64.832 62.300 0.043 0.000 1.066 219 V CB -0.831 30.906 31.823 -0.144 0.000 0.667 219 V HN 0.388 nan 8.190 nan 0.000 0.461 220 D N -0.214 120.161 120.400 -0.043 0.000 2.144 220 D HA -0.111 4.863 4.640 0.556 0.000 0.200 220 D C 1.823 178.186 176.300 0.104 0.000 0.978 220 D CA 1.742 55.624 54.000 -0.197 0.000 0.833 220 D CB -0.323 39.944 40.800 -0.889 0.000 0.961 220 D HN 0.745 nan 8.370 nan 0.000 0.470 221 W N 0.439 121.939 121.300 0.335 0.000 2.388 221 W HA -0.079 4.915 4.660 0.556 0.000 0.294 221 W C 2.396 179.145 176.519 0.384 0.000 1.212 221 W CA -0.241 57.346 57.345 0.403 0.000 1.271 221 W CB -0.441 29.225 29.460 0.344 0.000 1.126 221 W HN 0.059 nan 8.180 nan 0.000 0.535 222 W N 1.596 123.134 121.300 0.397 0.000 2.333 222 W HA -0.288 4.705 4.660 0.554 0.000 0.316 222 W C 2.116 178.813 176.519 0.296 0.000 1.215 222 W CA 2.729 60.240 57.345 0.278 0.000 1.278 222 W CB -1.007 28.554 29.460 0.168 0.000 1.154 222 W HN -0.081 nan 8.180 nan 0.000 0.486 223 A N 0.946 124.146 122.820 0.634 0.000 1.940 223 A HA -0.238 4.416 4.320 0.556 0.000 0.219 223 A C 2.011 179.916 177.584 0.535 0.000 1.176 223 A CA 1.894 54.302 52.037 0.619 0.000 0.631 223 A CB -1.207 18.139 19.000 0.576 0.000 0.814 223 A HN 0.387 nan 8.150 nan 0.000 0.446 224 L N 0.159 121.696 121.223 0.524 0.000 2.042 224 L HA -0.076 4.597 4.340 0.556 0.000 0.210 224 L C 2.399 179.447 176.870 0.296 0.000 1.076 224 L CA 2.378 57.490 54.840 0.453 0.000 0.749 224 L CB -1.026 41.393 42.059 0.600 0.000 0.893 224 L HN 0.303 nan 8.230 nan 0.000 0.432 225 G N -1.147 107.767 108.800 0.189 0.000 2.440 225 G HA2 -0.221 4.073 3.960 0.556 0.000 0.218 225 G HA3 -0.221 4.073 3.960 0.556 0.000 0.218 225 G C 1.508 176.381 174.900 -0.046 0.000 1.154 225 G CA 1.139 46.233 45.100 -0.011 0.000 0.767 225 G HN 0.358 nan 8.290 nan 0.000 0.552 226 V N 0.517 120.390 119.914 -0.069 0.000 2.358 226 V HA -0.107 4.347 4.120 0.556 0.000 0.246 226 V C 2.644 178.780 176.094 0.071 0.000 1.047 226 V CA 1.578 63.782 62.300 -0.160 0.000 1.035 226 V CB -0.410 31.153 31.823 -0.433 0.000 0.658 226 V HN 0.352 nan 8.190 nan 0.000 0.452 227 L N -0.061 121.370 121.223 0.346 0.000 2.005 227 L HA -0.093 4.581 4.340 0.556 0.000 0.207 227 L C 2.201 179.220 176.870 0.249 0.000 1.072 227 L CA 1.847 56.938 54.840 0.420 0.000 0.744 227 L CB -0.444 41.854 42.059 0.398 0.000 0.895 227 L HN 0.185 nan 8.230 nan 0.000 0.433 228 I N -1.462 119.216 120.570 0.178 0.000 2.151 228 I HA -0.366 4.137 4.170 0.556 0.000 0.243 228 I C 2.392 178.507 176.117 -0.004 0.000 1.080 228 I CA 1.771 63.105 61.300 0.058 0.000 1.339 228 I CB -0.492 37.451 38.000 -0.095 0.000 1.039 228 I HN 0.376 nan 8.210 nan 0.000 0.409 229 Y N 1.498 121.750 120.300 -0.081 0.000 2.145 229 Y HA -0.295 4.587 4.550 0.553 0.000 0.286 229 Y C 2.557 178.473 175.900 0.026 0.000 1.145 229 Y CA 2.069 60.176 58.100 0.012 0.000 1.148 229 Y CB -0.345 38.137 38.460 0.037 0.000 0.981 229 Y HN 0.194 nan 8.280 nan 0.000 0.507 230 E N -0.448 119.946 120.200 0.323 0.000 2.106 230 E HA -0.208 4.476 4.350 0.556 0.000 0.192 230 E C 2.167 178.765 176.600 -0.003 0.000 0.984 230 E CA 1.368 57.874 56.400 0.178 0.000 0.806 230 E CB -0.174 29.642 29.700 0.194 0.000 0.750 230 E HN 0.542 nan 8.360 nan 0.000 0.458 231 M N 0.102 119.710 119.600 0.014 0.000 2.117 231 M HA -0.147 4.667 4.480 0.556 0.000 0.262 231 M C 2.411 178.634 176.300 -0.128 0.000 1.065 231 M CA 1.625 56.866 55.300 -0.098 0.000 1.114 231 M CB -0.122 32.596 32.600 0.198 0.000 1.361 231 M HN 0.191 nan 8.290 nan 0.000 0.408 232 A N -0.285 122.485 122.820 -0.082 0.000 1.970 232 A HA 0.175 4.829 4.320 0.556 0.000 0.216 232 A C 2.232 179.881 177.584 0.110 0.000 1.170 232 A CA 1.511 53.491 52.037 -0.095 0.000 0.645 232 A CB -0.522 18.164 19.000 -0.524 0.000 0.816 232 A HN 0.475 nan 8.150 nan 0.000 0.447 233 A N -2.380 120.454 122.820 0.024 0.000 1.997 233 A HA 0.429 5.083 4.320 0.556 0.000 0.212 233 A C 1.951 179.316 177.584 -0.364 0.000 1.178 233 A CA 1.352 53.270 52.037 -0.199 0.000 0.698 233 A CB -0.450 18.049 19.000 -0.836 0.000 0.842 233 A HN 1.745 nan 8.150 nan 0.000 0.458 234 G N -2.304 106.317 108.800 -0.298 0.000 2.213 234 G HA2 -0.247 4.047 3.960 0.556 0.000 0.236 234 G HA3 -0.247 4.047 3.960 0.556 0.000 0.236 234 G C 0.118 174.955 174.900 -0.104 0.000 0.991 234 G CA 0.584 45.553 45.100 -0.219 0.000 0.629 234 G HN 1.459 nan 8.290 nan 0.000 0.517 235 Y N -1.010 119.298 120.300 0.013 0.000 2.581 235 Y HA 0.851 5.736 4.550 0.558 0.000 0.345 235 Y C -2.820 173.186 175.900 0.176 0.000 1.036 235 Y CA -3.070 55.026 58.100 -0.007 0.000 1.042 235 Y CB 0.880 39.261 38.460 -0.131 0.000 1.289 235 Y HN 0.078 nan 8.280 nan 0.000 0.471 236 P HA 0.230 nan 4.420 nan 0.000 0.276 236 P C -2.303 174.959 177.300 -0.064 0.000 1.252 236 P CA -1.944 61.214 63.100 0.097 0.000 0.802 236 P CB 1.322 33.058 31.700 0.060 0.000 1.035 237 P HA 0.008 nan 4.420 nan 0.000 0.221 237 P C -0.328 176.290 177.300 -1.137 0.000 1.150 237 P CA 1.351 63.566 63.100 -1.475 0.000 0.800 237 P CB 0.041 30.517 31.700 -2.040 0.000 0.787 238 F N 1.068 120.926 119.950 -0.153 0.000 2.577 238 F HA 0.428 5.288 4.527 0.555 0.000 0.344 238 F C -0.118 175.699 175.800 0.029 0.000 1.145 238 F CA -1.352 56.584 58.000 -0.106 0.000 0.996 238 F CB 0.881 39.849 39.000 -0.054 0.000 1.248 238 F HN -0.215 nan 8.300 nan 0.000 0.447 239 F N 0.962 120.945 119.950 0.056 0.000 2.599 239 F HA 1.022 5.883 4.527 0.556 0.000 0.311 239 F C -0.890 174.908 175.800 -0.003 0.000 1.076 239 F CA -1.532 56.485 58.000 0.029 0.000 0.937 239 F CB 1.554 40.565 39.000 0.018 0.000 1.282 239 F HN 0.636 nan 8.300 nan 0.000 0.460 240 A N 1.658 124.606 122.820 0.213 0.000 2.540 240 A HA 0.439 5.093 4.320 0.556 0.000 0.291 240 A C -0.521 177.126 177.584 0.105 0.000 1.083 240 A CA -0.575 51.515 52.037 0.088 0.000 0.650 240 A CB 0.593 19.572 19.000 -0.036 0.000 1.292 240 A HN 0.736 nan 8.150 nan 0.000 0.435 241 D N -0.269 120.164 120.400 0.056 0.000 2.269 241 D HA 0.067 5.040 4.640 0.556 0.000 0.208 241 D C -0.093 176.213 176.300 0.009 0.000 0.963 241 D CA 1.515 55.540 54.000 0.042 0.000 0.864 241 D CB 0.373 41.189 40.800 0.027 0.000 0.936 241 D HN 0.318 nan 8.370 nan 0.000 0.505 242 Q N -1.380 118.403 119.800 -0.027 0.000 2.331 242 Q HA 0.272 4.946 4.340 0.556 0.000 0.272 242 Q C -1.978 173.930 176.000 -0.152 0.000 1.062 242 Q CA -1.964 53.800 55.803 -0.064 0.000 0.806 242 Q CB 2.617 31.322 28.738 -0.055 0.000 1.312 242 Q HN -0.224 nan 8.270 nan 0.000 0.431 243 P HA -0.172 nan 4.420 nan 0.000 0.215 243 P C 1.200 177.947 177.300 -0.922 0.000 1.157 243 P CA 1.078 63.867 63.100 -0.519 0.000 0.874 243 P CB 0.186 31.662 31.700 -0.373 0.000 0.790 244 I N -0.612 119.646 120.570 -0.520 0.000 2.194 244 I HA -0.364 4.140 4.170 0.556 0.000 0.246 244 I C 2.068 178.049 176.117 -0.227 0.000 1.093 244 I CA 1.796 62.916 61.300 -0.300 0.000 1.355 244 I CB -0.280 37.681 38.000 -0.065 0.000 1.046 244 I HN -0.033 nan 8.210 nan 0.000 0.413 245 Q N 0.518 120.203 119.800 -0.191 0.000 2.124 245 Q HA -0.189 4.484 4.340 0.556 0.000 0.202 245 Q C 2.258 178.179 176.000 -0.133 0.000 0.977 245 Q CA 1.993 57.721 55.803 -0.125 0.000 0.850 245 Q CB -0.211 28.471 28.738 -0.093 0.000 0.901 245 Q HN 0.594 nan 8.270 nan 0.000 0.429 246 I N -0.135 120.316 120.570 -0.199 0.000 2.226 246 I HA -0.291 4.212 4.170 0.556 0.000 0.245 246 I C 1.804 177.877 176.117 -0.073 0.000 1.100 246 I CA 1.140 62.363 61.300 -0.129 0.000 1.374 246 I CB -0.337 37.584 38.000 -0.132 0.000 1.057 246 I HN 0.193 nan 8.210 nan 0.000 0.413 247 Y N 1.211 121.472 120.300 -0.066 0.000 2.181 247 Y HA -0.194 4.689 4.550 0.555 0.000 0.288 247 Y C 2.524 178.341 175.900 -0.138 0.000 1.146 247 Y CA 0.633 58.663 58.100 -0.117 0.000 1.164 247 Y CB -1.178 37.225 38.460 -0.094 0.000 0.982 247 Y HN 0.252 nan 8.280 nan 0.000 0.515 248 E N 0.413 120.632 120.200 0.032 0.000 2.058 248 E HA -0.235 4.449 4.350 0.556 0.000 0.194 248 E C 2.055 178.620 176.600 -0.059 0.000 0.997 248 E CA 1.588 57.976 56.400 -0.020 0.000 0.801 248 E CB -0.210 29.474 29.700 -0.028 0.000 0.746 248 E HN 0.478 nan 8.360 nan 0.000 0.450 249 K N 0.414 120.775 120.400 -0.064 0.000 2.097 249 K HA -0.097 4.557 4.320 0.556 0.000 0.205 249 K C 2.168 178.625 176.600 -0.239 0.000 1.050 249 K CA 0.906 57.163 56.287 -0.049 0.000 0.938 249 K CB -0.090 32.450 32.500 0.066 0.000 0.718 249 K HN 0.106 nan 8.250 nan 0.000 0.442 250 I N 0.926 121.213 120.570 -0.471 0.000 2.163 250 I HA -0.262 4.241 4.170 0.556 0.000 0.243 250 I C 2.287 178.151 176.117 -0.421 0.000 1.085 250 I CA 1.239 62.051 61.300 -0.813 0.000 1.347 250 I CB -0.410 37.259 38.000 -0.551 0.000 1.044 250 I HN 0.043 nan 8.210 nan 0.000 0.408 251 V N -1.919 117.847 119.914 -0.247 0.000 3.041 251 V HA -0.100 4.354 4.120 0.556 0.000 0.260 251 V C 2.429 178.464 176.094 -0.099 0.000 1.105 251 V CA 1.543 63.741 62.300 -0.170 0.000 1.125 251 V CB -0.467 31.277 31.823 -0.131 0.000 0.730 251 V HN 0.503 nan 8.190 nan 0.000 0.479 252 S N 1.181 116.832 115.700 -0.081 0.000 2.371 252 S HA 0.160 4.964 4.470 0.556 0.000 0.224 252 S C 2.068 176.674 174.600 0.010 0.000 1.029 252 S CA 1.735 59.917 58.200 -0.029 0.000 0.978 252 S CB -0.694 62.496 63.200 -0.017 0.000 0.833 252 S HN 1.935 nan 8.310 nan 0.000 0.466 253 G N 1.274 110.087 108.800 0.021 0.000 2.184 253 G HA2 -0.268 4.026 3.960 0.556 0.000 0.264 253 G HA3 -0.268 4.026 3.960 0.556 0.000 0.264 253 G C -0.062 174.970 174.900 0.220 0.000 0.975 253 G CA 0.432 45.628 45.100 0.160 0.000 0.642 253 G HN 0.650 nan 8.290 nan 0.000 0.536 254 K N 0.490 120.977 120.400 0.145 0.000 2.363 254 K HA 0.440 5.093 4.320 0.556 0.000 0.289 254 K C -0.050 176.574 176.600 0.039 0.000 1.063 254 K CA -0.038 56.285 56.287 0.060 0.000 0.967 254 K CB 2.127 34.636 32.500 0.015 0.000 0.987 254 K HN 0.282 nan 8.250 nan 0.000 0.473 255 V N 4.213 124.048 119.914 -0.131 0.000 2.555 255 V HA 0.377 4.831 4.120 0.556 0.000 0.302 255 V C -0.674 175.052 176.094 -0.614 0.000 1.038 255 V CA -0.894 61.146 62.300 -0.434 0.000 0.887 255 V CB 1.543 33.002 31.823 -0.607 0.000 0.991 255 V HN 0.714 nan 8.190 nan 0.000 0.434 256 R N 4.701 124.871 120.500 -0.551 0.000 2.393 256 R HA 0.547 5.220 4.340 0.556 0.000 0.310 256 R C -1.551 174.451 176.300 -0.497 0.000 0.968 256 R CA -0.342 55.493 56.100 -0.442 0.000 0.867 256 R CB 1.611 31.776 30.300 -0.224 0.000 1.124 256 R HN 0.660 nan 8.270 nan 0.000 0.450 257 F N 2.911 122.766 119.950 -0.159 0.000 2.450 257 F HA 0.400 5.260 4.527 0.555 0.000 0.332 257 F C -1.578 173.849 175.800 -0.622 0.000 1.093 257 F CA -2.820 54.891 58.000 -0.483 0.000 1.003 257 F CB 0.600 39.376 39.000 -0.374 0.000 1.151 257 F HN 0.295 nan 8.300 nan 0.000 0.474 258 P HA 0.044 nan 4.420 nan 0.000 0.266 258 P C 0.546 177.516 177.300 -0.550 0.000 1.195 258 P CA 0.090 62.738 63.100 -0.753 0.000 0.768 258 P CB 0.638 31.565 31.700 -1.289 0.000 0.838 259 S N 1.405 116.945 115.700 -0.266 0.000 2.442 259 S HA -0.229 4.574 4.470 0.556 0.000 0.236 259 S C 1.526 176.109 174.600 -0.028 0.000 1.007 259 S CA 1.357 59.497 58.200 -0.101 0.000 0.965 259 S CB -1.305 61.878 63.200 -0.028 0.000 0.773 259 S HN 0.708 nan 8.310 nan 0.000 0.504 260 H N -0.231 118.851 119.070 0.019 0.000 2.559 260 H HA 0.287 5.176 4.556 0.555 0.000 0.273 260 H C -0.061 175.382 175.328 0.192 0.000 1.000 260 H CA -0.239 55.859 56.048 0.083 0.000 1.195 260 H CB -0.718 29.088 29.762 0.074 0.000 1.368 260 H HN 0.286 nan 8.280 nan 0.000 0.592 261 F N 2.763 122.607 119.950 -0.176 0.000 2.495 261 F HA 0.157 5.019 4.527 0.559 0.000 0.365 261 F C 1.043 176.784 175.800 -0.099 0.000 1.090 261 F CA -0.926 56.982 58.000 -0.154 0.000 1.235 261 F CB 0.353 39.160 39.000 -0.323 0.000 1.119 261 F HN 0.308 nan 8.300 nan 0.000 0.562 262 S N 1.354 117.101 115.700 0.078 0.000 2.580 262 S HA 0.043 4.847 4.470 0.556 0.000 0.266 262 S C 1.335 175.926 174.600 -0.014 0.000 1.354 262 S CA -0.095 58.134 58.200 0.048 0.000 1.008 262 S CB 0.813 64.064 63.200 0.086 0.000 0.898 262 S HN 0.711 nan 8.310 nan 0.000 0.555 263 S N 0.717 116.417 115.700 0.000 0.000 2.387 263 S HA -0.129 4.675 4.470 0.556 0.000 0.226 263 S C 1.162 175.739 174.600 -0.038 0.000 1.026 263 S CA 1.097 59.278 58.200 -0.031 0.000 0.972 263 S CB -0.867 62.333 63.200 -0.001 0.000 0.814 263 S HN 0.757 nan 8.310 nan 0.000 0.477 264 D N 1.588 122.011 120.400 0.038 0.000 2.133 264 D HA -0.083 4.891 4.640 0.556 0.000 0.195 264 D C 1.854 178.082 176.300 -0.120 0.000 0.997 264 D CA 1.137 55.206 54.000 0.116 0.000 0.840 264 D CB -0.540 40.423 40.800 0.272 0.000 0.947 264 D HN 0.400 nan 8.370 nan 0.000 0.452 265 L N 1.297 122.334 121.223 -0.310 0.000 2.027 265 L HA -0.132 4.541 4.340 0.556 0.000 0.206 265 L C 1.881 178.305 176.870 -0.743 0.000 1.074 265 L CA 1.771 56.077 54.840 -0.889 0.000 0.745 265 L CB -0.387 41.124 42.059 -0.912 0.000 0.898 265 L HN -0.125 nan 8.230 nan 0.000 0.433 266 K N -0.557 119.493 120.400 -0.585 0.000 2.063 266 K HA -0.240 4.414 4.320 0.556 0.000 0.208 266 K C 1.851 178.124 176.600 -0.545 0.000 1.048 266 K CA 1.847 57.633 56.287 -0.835 0.000 0.928 266 K CB -0.375 31.650 32.500 -0.791 0.000 0.713 266 K HN 0.485 nan 8.250 nan 0.000 0.442 267 D N 1.029 121.250 120.400 -0.299 0.000 2.149 267 D HA -0.102 4.872 4.640 0.556 0.000 0.201 267 D C 1.900 178.113 176.300 -0.145 0.000 0.972 267 D CA 0.359 54.288 54.000 -0.119 0.000 0.835 267 D CB 0.112 40.947 40.800 0.058 0.000 0.966 267 D HN 0.018 nan 8.370 nan 0.000 0.476 268 L N 0.287 121.274 121.223 -0.393 0.000 1.989 268 L HA -0.177 4.497 4.340 0.556 0.000 0.211 268 L C 2.234 178.862 176.870 -0.403 0.000 1.071 268 L CA 1.343 55.808 54.840 -0.626 0.000 0.749 268 L CB -0.390 41.130 42.059 -0.899 0.000 0.890 268 L HN 0.267 nan 8.230 nan 0.000 0.431 269 L N -0.806 120.182 121.223 -0.392 0.000 2.093 269 L HA -0.208 4.465 4.340 0.556 0.000 0.208 269 L C 2.747 179.565 176.870 -0.086 0.000 1.085 269 L CA 1.005 55.721 54.840 -0.207 0.000 0.755 269 L CB -0.455 41.548 42.059 -0.094 0.000 0.904 269 L HN 0.266 nan 8.230 nan 0.000 0.435 270 R N 0.076 120.531 120.500 -0.076 0.000 2.148 270 R HA -0.102 4.572 4.340 0.556 0.000 0.227 270 R C 1.717 177.959 176.300 -0.097 0.000 1.103 270 R CA 1.336 57.444 56.100 0.014 0.000 0.983 270 R CB -0.198 30.129 30.300 0.046 0.000 0.874 270 R HN 0.458 nan 8.270 nan 0.000 0.451 271 N N -0.225 118.313 118.700 -0.271 0.000 2.446 271 N HA 0.008 5.081 4.740 0.556 0.000 0.179 271 N C 1.348 176.696 175.510 -0.269 0.000 1.054 271 N CA 0.455 53.223 53.050 -0.471 0.000 0.905 271 N CB 0.278 37.965 38.487 -1.334 0.000 0.973 271 N HN 0.110 nan 8.380 nan 0.000 0.448 272 L N -0.165 120.962 121.223 -0.159 0.000 2.200 272 L HA 0.146 4.820 4.340 0.556 0.000 0.200 272 L C 0.565 177.396 176.870 -0.065 0.000 1.072 272 L CA 0.485 55.325 54.840 -0.000 0.000 0.787 272 L CB -0.017 42.056 42.059 0.023 0.000 0.957 272 L HN 0.116 nan 8.230 nan 0.000 0.459 273 L N 1.366 122.426 121.223 -0.271 0.000 2.821 273 L HA 0.096 4.769 4.340 0.556 0.000 0.239 273 L C -0.041 176.801 176.870 -0.047 0.000 1.391 273 L CA -0.194 54.239 54.840 -0.679 0.000 1.231 273 L CB -0.466 41.221 42.059 -0.620 0.000 1.598 273 L HN 0.171 nan 8.230 nan 0.000 0.428 274 Q N -0.147 119.812 119.800 0.264 0.000 2.347 274 Q HA 0.203 4.877 4.340 0.556 0.000 0.262 274 Q C 0.549 176.812 176.000 0.438 0.000 0.980 274 Q CA -0.214 55.770 55.803 0.302 0.000 0.867 274 Q CB 1.836 30.679 28.738 0.175 0.000 1.242 274 Q HN 0.181 nan 8.270 nan 0.000 0.453 275 V N 2.488 122.611 119.914 0.349 0.000 2.490 275 V HA -0.128 4.325 4.120 0.556 0.000 0.250 275 V C 0.677 176.834 176.094 0.105 0.000 1.061 275 V CA 1.745 64.145 62.300 0.168 0.000 1.064 275 V CB -0.357 31.516 31.823 0.082 0.000 0.670 275 V HN 0.775 nan 8.190 nan 0.000 0.461 276 D N 0.155 120.627 120.400 0.120 0.000 2.352 276 D HA 0.147 5.120 4.640 0.556 0.000 0.245 276 D C 1.046 177.411 176.300 0.108 0.000 1.224 276 D CA 0.083 54.137 54.000 0.090 0.000 0.879 276 D CB 1.039 41.889 40.800 0.082 0.000 1.057 276 D HN 0.167 nan 8.370 nan 0.000 0.491 277 L N 2.732 124.008 121.223 0.088 0.000 2.187 277 L HA -0.202 4.472 4.340 0.556 0.000 0.213 277 L C 2.481 179.409 176.870 0.097 0.000 1.100 277 L CA 1.553 56.452 54.840 0.098 0.000 0.765 277 L CB -0.530 41.569 42.059 0.066 0.000 0.904 277 L HN 0.497 nan 8.230 nan 0.000 0.437 278 T N -3.793 110.809 114.554 0.080 0.000 2.995 278 T HA -0.120 4.563 4.350 0.556 0.000 0.269 278 T C 1.730 176.490 174.700 0.099 0.000 1.091 278 T CA 0.865 63.010 62.100 0.075 0.000 1.128 278 T CB 0.020 68.923 68.868 0.057 0.000 0.891 278 T HN 0.210 nan 8.240 nan 0.000 0.492 279 K N 0.003 120.475 120.400 0.120 0.000 2.367 279 K HA 0.295 4.949 4.320 0.556 0.000 0.195 279 K C 1.006 177.735 176.600 0.217 0.000 1.060 279 K CA -0.305 56.075 56.287 0.155 0.000 1.022 279 K CB 0.414 32.986 32.500 0.119 0.000 0.894 279 K HN 0.202 nan 8.250 nan 0.000 0.540 280 R N 1.475 122.100 120.500 0.208 0.000 2.421 280 R HA 0.028 4.702 4.340 0.556 0.000 0.305 280 R C -0.743 175.758 176.300 0.334 0.000 1.039 280 R CA -0.319 55.932 56.100 0.252 0.000 1.003 280 R CB 0.132 30.596 30.300 0.274 0.000 0.959 280 R HN -0.178 nan 8.270 nan 0.000 0.427 281 F N 2.967 122.945 119.950 0.047 0.000 2.628 281 F HA 0.095 4.954 4.527 0.553 0.000 0.362 281 F C 1.838 177.495 175.800 -0.239 0.000 1.148 281 F CA 1.332 59.294 58.000 -0.063 0.000 1.352 281 F CB 0.574 39.550 39.000 -0.041 0.000 1.081 281 F HN 0.891 nan 8.300 nan 0.000 0.605 282 G N 2.118 110.709 108.800 -0.348 0.000 2.317 282 G HA2 -0.395 3.899 3.960 0.556 0.000 0.227 282 G HA3 -0.395 3.899 3.960 0.556 0.000 0.227 282 G C 1.308 176.104 174.900 -0.172 0.000 1.042 282 G CA 0.475 45.080 45.100 -0.826 0.000 0.623 282 G HN 0.600 nan 8.290 nan 0.000 0.509 283 N N 0.483 119.198 118.700 0.024 0.000 2.376 283 N HA 0.225 5.299 4.740 0.556 0.000 0.177 283 N C 1.451 176.985 175.510 0.041 0.000 1.024 283 N CA 0.599 53.711 53.050 0.104 0.000 0.893 283 N CB -0.152 38.424 38.487 0.148 0.000 0.980 283 N HN 0.631 nan 8.380 nan 0.000 0.439 284 L N 1.053 122.277 121.223 0.002 0.000 2.470 284 L HA 0.100 4.774 4.340 0.556 0.000 0.243 284 L C 1.966 178.814 176.870 -0.036 0.000 1.227 284 L CA -0.562 54.272 54.840 -0.011 0.000 0.824 284 L CB 0.154 42.198 42.059 -0.026 0.000 1.175 284 L HN 0.097 nan 8.230 nan 0.000 0.503 285 K N 0.260 120.640 120.400 -0.034 0.000 2.063 285 K HA -0.186 4.467 4.320 0.556 0.000 0.208 285 K C 1.163 177.729 176.600 -0.057 0.000 1.048 285 K CA 1.961 58.227 56.287 -0.035 0.000 0.928 285 K CB -0.645 31.839 32.500 -0.026 0.000 0.713 285 K HN 0.474 nan 8.250 nan 0.000 0.442 286 N N 1.009 119.656 118.700 -0.089 0.000 2.571 286 N HA 0.020 5.094 4.740 0.556 0.000 0.189 286 N C 0.940 176.363 175.510 -0.145 0.000 1.154 286 N CA 0.898 53.876 53.050 -0.119 0.000 0.907 286 N CB 0.343 38.737 38.487 -0.155 0.000 0.977 286 N HN 0.543 nan 8.380 nan 0.000 0.449 287 G N 0.284 109.005 108.800 -0.131 0.000 2.583 287 G HA2 -0.379 3.915 3.960 0.556 0.000 0.292 287 G HA3 -0.379 3.915 3.960 0.556 0.000 0.292 287 G C 0.862 175.618 174.900 -0.240 0.000 1.203 287 G CA 0.294 45.320 45.100 -0.124 0.000 0.987 287 G HN 0.268 nan 8.290 nan 0.000 0.554 288 V N 1.508 121.294 119.914 -0.213 0.000 3.041 288 V HA 0.009 4.463 4.120 0.556 0.000 0.260 288 V C 2.327 178.210 176.094 -0.352 0.000 1.105 288 V CA 2.583 64.683 62.300 -0.335 0.000 1.125 288 V CB -0.804 30.922 31.823 -0.163 0.000 0.730 288 V HN 0.625 nan 8.190 nan 0.000 0.479 289 N N 0.304 118.833 118.700 -0.285 0.000 2.289 289 N HA -0.156 4.918 4.740 0.556 0.000 0.184 289 N C 1.329 176.676 175.510 -0.271 0.000 1.016 289 N CA 1.391 54.282 53.050 -0.266 0.000 0.872 289 N CB -0.152 38.218 38.487 -0.195 0.000 0.973 289 N HN 0.472 nan 8.380 nan 0.000 0.433 290 D N 0.577 120.744 120.400 -0.389 0.000 2.182 290 D HA -0.105 4.868 4.640 0.556 0.000 0.201 290 D C 1.737 177.794 176.300 -0.405 0.000 0.986 290 D CA 0.855 54.473 54.000 -0.637 0.000 0.847 290 D CB 0.025 40.138 40.800 -1.145 0.000 0.942 290 D HN 0.381 nan 8.370 nan 0.000 0.467 291 I N 0.504 120.950 120.570 -0.207 0.000 2.296 291 I HA -0.133 4.371 4.170 0.556 0.000 0.242 291 I C 2.295 178.544 176.117 0.219 0.000 1.087 291 I CA 0.561 61.946 61.300 0.141 0.000 1.393 291 I CB 0.014 38.000 38.000 -0.024 0.000 1.093 291 I HN -0.183 nan 8.210 nan 0.000 0.421 292 K N 0.829 121.130 120.400 -0.166 0.000 2.152 292 K HA -0.138 4.516 4.320 0.556 0.000 0.206 292 K C 1.185 177.891 176.600 0.177 0.000 1.048 292 K CA 1.199 57.305 56.287 -0.301 0.000 0.933 292 K CB -0.256 31.714 32.500 -0.884 0.000 0.721 292 K HN 0.331 nan 8.250 nan 0.000 0.447 293 N N -0.001 118.773 118.700 0.124 0.000 2.280 293 N HA -0.059 5.015 4.740 0.556 0.000 0.192 293 N C 0.286 175.940 175.510 0.240 0.000 1.109 293 N CA 0.111 53.258 53.050 0.162 0.000 0.855 293 N CB -0.011 38.495 38.487 0.032 0.000 0.974 293 N HN 0.221 nan 8.380 nan 0.000 0.482 294 H N 1.671 120.922 119.070 0.301 0.000 2.998 294 H HA -0.014 4.877 4.556 0.557 0.000 0.353 294 H C 0.855 176.374 175.328 0.318 0.000 1.099 294 H CA 1.044 57.303 56.048 0.353 0.000 1.393 294 H CB 1.175 31.227 29.762 0.483 0.000 1.343 294 H HN -0.086 nan 8.280 nan 0.000 0.609 295 K N 2.745 123.340 120.400 0.325 0.000 2.148 295 K HA -0.148 4.506 4.320 0.556 0.000 0.204 295 K C 1.935 178.754 176.600 0.364 0.000 1.050 295 K CA 1.112 57.578 56.287 0.298 0.000 0.942 295 K CB -0.115 32.482 32.500 0.163 0.000 0.724 295 K HN 0.575 nan 8.250 nan 0.000 0.446 296 W N -0.121 121.362 121.300 0.304 0.000 2.350 296 W HA -0.158 4.832 4.660 0.548 0.000 0.289 296 W C 0.705 177.140 176.519 -0.140 0.000 1.215 296 W CA 1.333 58.625 57.345 -0.088 0.000 1.236 296 W CB 0.002 29.221 29.460 -0.403 0.000 1.130 296 W HN -0.033 nan 8.180 nan 0.000 0.541 297 F N -0.202 119.899 119.950 0.252 0.000 2.693 297 F HA 0.290 5.149 4.527 0.554 0.000 0.303 297 F C 2.071 177.906 175.800 0.058 0.000 1.097 297 F CA 0.366 58.430 58.000 0.106 0.000 1.330 297 F CB -1.011 38.245 39.000 0.426 0.000 1.067 297 F HN -0.081 nan 8.300 nan 0.000 0.565 298 A N -0.081 122.857 122.820 0.197 0.000 1.978 298 A HA -0.215 4.439 4.320 0.556 0.000 0.220 298 A C 2.245 179.851 177.584 0.037 0.000 1.170 298 A CA 2.252 54.366 52.037 0.128 0.000 0.636 298 A CB -1.196 17.857 19.000 0.089 0.000 0.810 298 A HN 0.366 nan 8.150 nan 0.000 0.448 299 T N -3.252 111.275 114.554 -0.044 0.000 3.148 299 T HA 0.117 4.801 4.350 0.556 0.000 0.253 299 T C 0.570 175.187 174.700 -0.138 0.000 1.134 299 T CA 0.718 62.761 62.100 -0.095 0.000 1.051 299 T CB -0.558 68.225 68.868 -0.141 0.000 0.959 299 T HN 0.208 nan 8.240 nan 0.000 0.525 300 T N 3.284 117.737 114.554 -0.168 0.000 2.794 300 T HA 0.242 4.926 4.350 0.556 0.000 0.296 300 T C -0.503 173.942 174.700 -0.424 0.000 0.949 300 T CA -0.450 61.414 62.100 -0.393 0.000 1.101 300 T CB 1.040 69.504 68.868 -0.673 0.000 0.905 300 T HN 0.162 nan 8.240 nan 0.000 0.516 301 D N 2.219 122.419 120.400 -0.333 0.000 2.456 301 D HA 0.173 5.147 4.640 0.556 0.000 0.219 301 D C 0.253 176.450 176.300 -0.173 0.000 1.126 301 D CA -0.712 53.186 54.000 -0.169 0.000 0.890 301 D CB 0.345 41.104 40.800 -0.069 0.000 1.025 301 D HN 0.600 nan 8.370 nan 0.000 0.511 302 W N 3.232 124.549 121.300 0.027 0.000 2.363 302 W HA -0.153 4.831 4.660 0.540 0.000 0.296 302 W C 2.055 178.618 176.519 0.074 0.000 1.212 302 W CA -0.048 57.316 57.345 0.032 0.000 1.260 302 W CB -0.068 29.387 29.460 -0.007 0.000 1.131 302 W HN 0.431 nan 8.180 nan 0.000 0.530 303 I N 0.299 121.019 120.570 0.250 0.000 2.252 303 I HA -0.195 4.308 4.170 0.556 0.000 0.245 303 I C 2.481 178.700 176.117 0.171 0.000 1.102 303 I CA 1.651 63.061 61.300 0.184 0.000 1.385 303 I CB -2.014 36.054 38.000 0.114 0.000 1.064 303 I HN -0.013 nan 8.210 nan 0.000 0.414 304 A N 1.028 123.914 122.820 0.110 0.000 1.969 304 A HA -0.130 4.524 4.320 0.556 0.000 0.218 304 A C 2.262 179.922 177.584 0.126 0.000 1.169 304 A CA 1.054 53.140 52.037 0.082 0.000 0.635 304 A CB -0.485 18.540 19.000 0.042 0.000 0.810 304 A HN 0.275 nan 8.150 nan 0.000 0.445 305 I N -1.584 119.074 120.570 0.147 0.000 2.202 305 I HA -0.217 4.287 4.170 0.556 0.000 0.242 305 I C 2.417 178.753 176.117 0.365 0.000 1.091 305 I CA 1.609 63.047 61.300 0.229 0.000 1.368 305 I CB -1.404 36.637 38.000 0.068 0.000 1.058 305 I HN 0.562 nan 8.210 nan 0.000 0.410 306 Y N 2.347 122.771 120.300 0.207 0.000 2.151 306 Y HA -0.281 4.605 4.550 0.560 0.000 0.284 306 Y C 2.524 178.338 175.900 -0.143 0.000 1.166 306 Y CA 1.886 60.008 58.100 0.038 0.000 1.163 306 Y CB -0.415 37.994 38.460 -0.085 0.000 0.974 306 Y HN 0.270 nan 8.280 nan 0.000 0.511 307 Q N 0.120 119.798 119.800 -0.203 0.000 2.444 307 Q HA 0.051 4.725 4.340 0.556 0.000 0.206 307 Q C 0.020 175.838 176.000 -0.304 0.000 0.948 307 Q CA 0.501 56.117 55.803 -0.311 0.000 0.946 307 Q CB 0.127 28.813 28.738 -0.086 0.000 1.027 307 Q HN 0.458 nan 8.270 nan 0.000 0.513 308 R N -0.654 119.680 120.500 -0.276 0.000 3.651 308 R HA -0.219 4.455 4.340 0.556 0.000 0.292 308 R C 0.417 176.637 176.300 -0.134 0.000 1.161 308 R CA 0.761 56.576 56.100 -0.476 0.000 0.787 308 R CB -1.613 28.218 30.300 -0.782 0.000 1.249 308 R HN 0.174 nan 8.270 nan 0.000 0.476 309 K N 0.191 120.600 120.400 0.015 0.000 2.356 309 K HA 0.128 4.782 4.320 0.556 0.000 0.195 309 K C 0.682 177.335 176.600 0.088 0.000 1.037 309 K CA 0.409 56.715 56.287 0.032 0.000 1.014 309 K CB 0.660 33.163 32.500 0.005 0.000 0.815 309 K HN -0.036 nan 8.250 nan 0.000 0.507 310 V N 2.520 122.548 119.914 0.190 0.000 2.715 310 V HA -0.010 4.444 4.120 0.556 0.000 0.299 310 V C 0.487 176.617 176.094 0.061 0.000 1.054 310 V CA -0.257 62.114 62.300 0.118 0.000 1.077 310 V CB 1.152 33.063 31.823 0.146 0.000 0.972 310 V HN 0.193 nan 8.190 nan 0.000 0.484 311 E N 2.664 122.793 120.200 -0.119 0.000 2.257 311 E HA 0.408 5.091 4.350 0.556 0.000 0.278 311 E C 0.025 176.322 176.600 -0.506 0.000 1.049 311 E CA -0.454 55.819 56.400 -0.211 0.000 0.876 311 E CB 1.157 30.741 29.700 -0.194 0.000 1.035 311 E HN 0.837 nan 8.360 nan 0.000 0.419 312 A N 5.954 128.442 122.820 -0.552 0.000 2.462 312 A HA 0.184 4.838 4.320 0.556 0.000 0.243 312 A C -1.466 175.639 177.584 -0.799 0.000 1.076 312 A CA -1.029 50.415 52.037 -0.987 0.000 0.773 312 A CB 0.162 18.813 19.000 -0.583 0.000 1.010 312 A HN 0.584 nan 8.150 nan 0.000 0.493 313 P HA 0.034 nan 4.420 nan 0.000 0.229 313 P C -0.268 176.746 177.300 -0.476 0.000 1.160 313 P CA 0.940 63.596 63.100 -0.741 0.000 0.777 313 P CB 0.034 31.139 31.700 -0.991 0.000 0.814 314 F N 0.364 119.950 119.950 -0.607 0.000 2.588 314 F HA 0.514 5.369 4.527 0.547 0.000 0.318 314 F C -1.683 173.968 175.800 -0.249 0.000 1.155 314 F CA -1.573 56.214 58.000 -0.355 0.000 0.967 314 F CB 1.170 40.000 39.000 -0.284 0.000 1.236 314 F HN -0.364 nan 8.300 nan 0.000 0.455 315 I N 8.331 128.386 120.570 -0.857 0.000 2.382 315 I HA 0.360 4.864 4.170 0.556 0.000 0.286 315 I C -2.098 173.476 176.117 -0.905 0.000 1.002 315 I CA -1.999 58.858 61.300 -0.738 0.000 1.135 315 I CB 2.007 39.792 38.000 -0.359 0.000 1.288 315 I HN 0.439 nan 8.210 nan 0.000 0.448 316 P HA 0.145 nan 4.420 nan 0.000 0.272 316 P C -1.016 176.195 177.300 -0.147 0.000 1.223 316 P CA -0.461 62.340 63.100 -0.498 0.000 0.784 316 P CB 0.628 32.180 31.700 -0.247 0.000 0.923 317 K N 1.387 121.784 120.400 -0.005 0.000 2.401 317 K HA 0.240 4.894 4.320 0.556 0.000 0.278 317 K C -0.291 176.395 176.600 0.142 0.000 1.018 317 K CA 0.275 56.603 56.287 0.068 0.000 0.981 317 K CB -0.063 32.486 32.500 0.081 0.000 0.933 317 K HN 0.422 nan 8.250 nan 0.000 0.477 318 F N 2.593 122.537 119.950 -0.010 0.000 2.500 318 F HA 0.271 5.132 4.527 0.557 0.000 0.349 318 F C 0.503 176.317 175.800 0.023 0.000 1.127 318 F CA -0.633 57.371 58.000 0.007 0.000 0.998 318 F CB 1.114 40.107 39.000 -0.012 0.000 1.237 318 F HN 0.400 nan 8.300 nan 0.000 0.439 319 K N 3.286 123.456 120.400 -0.383 0.000 2.400 319 K HA 0.511 5.165 4.320 0.556 0.000 0.194 319 K C 0.357 176.671 176.600 -0.476 0.000 1.033 319 K CA 0.595 56.704 56.287 -0.297 0.000 1.021 319 K CB 0.440 32.855 32.500 -0.142 0.000 0.808 319 K HN 0.847 nan 8.250 nan 0.000 0.505 320 G N 0.138 108.318 108.800 -1.033 0.000 2.321 320 G HA2 0.103 4.397 3.960 0.556 0.000 0.298 320 G HA3 0.103 4.397 3.960 0.556 0.000 0.298 320 G C -3.138 171.297 174.900 -0.774 0.000 1.385 320 G CA -1.165 43.455 45.100 -0.800 0.000 0.856 320 G HN -0.214 nan 8.290 nan 0.000 0.584 321 P HA 0.378 nan 4.420 nan 0.000 0.271 321 P C 1.024 178.220 177.300 -0.174 0.000 1.216 321 P CA 1.513 64.669 63.100 0.093 0.000 0.771 321 P CB 1.148 33.015 31.700 0.279 0.000 0.864 322 G N 1.975 110.522 108.800 -0.422 0.000 2.162 322 G HA2 -0.256 4.037 3.960 0.556 0.000 0.260 322 G HA3 -0.256 4.037 3.960 0.556 0.000 0.260 322 G C 0.038 174.815 174.900 -0.204 0.000 0.976 322 G CA 0.365 45.041 45.100 -0.707 0.000 0.655 322 G HN 0.696 nan 8.290 nan 0.000 0.533 323 D N 0.247 120.607 120.400 -0.067 0.000 2.350 323 D HA 0.521 5.495 4.640 0.556 0.000 0.249 323 D C 1.607 178.022 176.300 0.191 0.000 1.119 323 D CA 0.824 54.822 54.000 -0.004 0.000 0.886 323 D CB 0.724 41.460 40.800 -0.108 0.000 1.195 323 D HN 0.284 nan 8.370 nan 0.000 0.437 324 T N -0.932 113.737 114.554 0.191 0.000 3.132 324 T HA 0.066 4.750 4.350 0.556 0.000 0.274 324 T C 1.463 176.376 174.700 0.355 0.000 1.011 324 T CA 0.164 62.476 62.100 0.353 0.000 0.899 324 T CB -0.253 68.740 68.868 0.209 0.000 1.089 324 T HN 0.271 nan 8.240 nan 0.000 0.543 325 S N 1.737 117.567 115.700 0.217 0.000 2.515 325 S HA -0.032 4.771 4.470 0.556 0.000 0.231 325 S C 1.509 176.193 174.600 0.139 0.000 0.987 325 S CA 0.214 58.505 58.200 0.152 0.000 0.936 325 S CB -0.598 62.657 63.200 0.090 0.000 0.766 325 S HN 0.415 nan 8.310 nan 0.000 0.528 326 N N 0.726 119.510 118.700 0.140 0.000 2.461 326 N HA 0.261 5.335 4.740 0.556 0.000 0.188 326 N C -0.760 174.601 175.510 -0.248 0.000 1.134 326 N CA 0.314 53.345 53.050 -0.031 0.000 0.878 326 N CB -0.168 38.274 38.487 -0.075 0.000 0.972 326 N HN 0.463 nan 8.380 nan 0.000 0.456 327 F N 0.337 120.382 119.950 0.158 0.000 2.556 327 F HA 0.313 5.167 4.527 0.545 0.000 0.327 327 F C 0.807 176.697 175.800 0.149 0.000 1.059 327 F CA -1.245 56.866 58.000 0.184 0.000 0.953 327 F CB 1.017 40.163 39.000 0.244 0.000 1.227 327 F HN -0.255 nan 8.300 nan 0.000 0.478 328 D N 0.531 121.131 120.400 0.334 0.000 2.371 328 D HA 0.100 5.074 4.640 0.556 0.000 0.242 328 D C -0.680 175.650 176.300 0.049 0.000 1.218 328 D CA 0.092 54.141 54.000 0.081 0.000 0.945 328 D CB 0.508 41.236 40.800 -0.121 0.000 1.137 328 D HN 0.333 nan 8.370 nan 0.000 0.464 329 D N -0.122 120.204 120.400 -0.125 0.000 2.210 329 D HA 0.279 5.253 4.640 0.556 0.000 0.249 329 D C -0.489 175.627 176.300 -0.307 0.000 1.062 329 D CA 0.050 54.011 54.000 -0.065 0.000 0.891 329 D CB 0.683 41.469 40.800 -0.023 0.000 1.186 329 D HN 0.229 nan 8.370 nan 0.000 0.432 330 Y N 0.088 120.417 120.300 0.047 0.000 2.499 330 Y HA 0.137 5.020 4.550 0.556 0.000 0.347 330 Y C 0.829 176.745 175.900 0.027 0.000 0.987 330 Y CA -0.989 57.132 58.100 0.035 0.000 1.044 330 Y CB 1.402 39.880 38.460 0.029 0.000 1.245 330 Y HN 0.113 nan 8.280 nan 0.000 0.461 331 E N 2.642 122.938 120.200 0.160 0.000 2.529 331 E HA -0.038 4.645 4.350 0.556 0.000 0.259 331 E C -0.689 175.975 176.600 0.107 0.000 0.966 331 E CA 0.277 56.739 56.400 0.104 0.000 0.937 331 E CB 0.585 30.334 29.700 0.082 0.000 0.923 331 E HN 0.494 nan 8.360 nan 0.000 0.468 332 E N 2.958 123.205 120.200 0.077 0.000 2.200 332 E HA 0.178 4.862 4.350 0.556 0.000 0.283 332 E C -0.300 176.328 176.600 0.046 0.000 1.015 332 E CA -0.098 56.339 56.400 0.060 0.000 0.819 332 E CB 1.093 30.826 29.700 0.054 0.000 1.081 332 E HN 0.382 nan 8.360 nan 0.000 0.397 333 E N 1.828 122.051 120.200 0.037 0.000 2.191 333 E HA 0.127 4.811 4.350 0.556 0.000 0.274 333 E C -0.405 176.213 176.600 0.029 0.000 0.948 333 E CA -0.661 55.756 56.400 0.029 0.000 0.802 333 E CB 1.345 31.056 29.700 0.019 0.000 1.137 333 E HN 0.415 nan 8.360 nan 0.000 0.397 334 E N 2.956 123.173 120.200 0.029 0.000 2.418 334 E HA 0.066 4.750 4.350 0.556 0.000 0.261 334 E C -0.206 176.415 176.600 0.035 0.000 1.070 334 E CA -0.133 56.288 56.400 0.034 0.000 0.931 334 E CB 0.625 30.344 29.700 0.031 0.000 0.954 334 E HN 0.306 nan 8.360 nan 0.000 0.439 335 I N 2.345 122.946 120.570 0.052 0.000 2.282 335 I HA 0.185 4.689 4.170 0.556 0.000 0.290 335 I C 0.441 176.596 176.117 0.063 0.000 1.090 335 I CA -0.310 61.031 61.300 0.067 0.000 1.231 335 I CB 0.024 38.096 38.000 0.120 0.000 1.434 335 I HN 0.530 nan 8.210 nan 0.000 0.487 336 R N 4.625 125.149 120.500 0.041 0.000 2.308 336 R HA 0.606 5.279 4.340 0.556 0.000 0.305 336 R C -0.682 175.643 176.300 0.042 0.000 1.053 336 R CA -0.237 55.885 56.100 0.036 0.000 0.957 336 R CB 1.322 31.634 30.300 0.020 0.000 1.022 336 R HN 0.414 nan 8.270 nan 0.000 0.461 340 N N 3.396 122.108 118.700 0.020 0.000 2.399 340 N HA 0.287 5.361 4.740 0.556 0.000 0.295 340 N C -0.900 174.622 175.510 0.020 0.000 1.048 340 N CA -0.358 52.703 53.050 0.019 0.000 0.886 340 N CB 2.271 40.768 38.487 0.016 0.000 1.185 340 N HN 0.314 nan 8.380 nan 0.000 0.487 341 E N 1.881 122.096 120.200 0.024 0.000 2.324 341 E HA 0.002 4.686 4.350 0.556 0.000 0.271 341 E C -0.672 175.943 176.600 0.026 0.000 1.028 341 E CA -0.199 56.217 56.400 0.027 0.000 0.890 341 E CB 0.437 30.157 29.700 0.034 0.000 1.004 341 E HN 0.127 nan 8.360 nan 0.000 0.431 342 K N 3.209 123.623 120.400 0.023 0.000 2.156 342 K HA 0.216 4.870 4.320 0.556 0.000 0.271 342 K C -0.075 176.568 176.600 0.072 0.000 0.995 342 K CA -0.602 55.704 56.287 0.031 0.000 0.890 342 K CB 1.157 33.662 32.500 0.008 0.000 1.073 342 K HN 0.750 nan 8.250 nan 0.000 0.454 343 C N 1.856 121.210 119.300 0.089 0.000 4.365 343 C HA -0.134 4.659 4.460 0.556 0.000 0.299 343 C C 1.953 177.046 174.990 0.173 0.000 1.409 343 C CA 0.562 59.670 59.018 0.149 0.000 2.007 343 C CB -2.440 25.497 27.740 0.328 0.000 1.264 343 C HN 1.062 nan 8.230 nan 0.000 0.777 344 G N 1.500 110.359 108.800 0.098 0.000 2.491 344 G HA2 -0.265 4.029 3.960 0.556 0.000 0.218 344 G HA3 -0.265 4.029 3.960 0.556 0.000 0.218 344 G C 1.511 176.451 174.900 0.067 0.000 1.180 344 G CA 1.336 46.489 45.100 0.088 0.000 0.774 344 G HN 0.687 nan 8.290 nan 0.000 0.562 345 K N 0.865 121.274 120.400 0.015 0.000 2.155 345 K HA 0.027 4.681 4.320 0.556 0.000 0.203 345 K C 2.089 178.634 176.600 -0.092 0.000 1.052 345 K CA 1.199 57.472 56.287 -0.024 0.000 0.948 345 K CB -0.408 32.072 32.500 -0.033 0.000 0.728 345 K HN 0.327 nan 8.250 nan 0.000 0.448 346 E N 0.218 120.310 120.200 -0.180 0.000 2.150 346 E HA -0.048 4.636 4.350 0.556 0.000 0.193 346 E C 0.541 176.750 176.600 -0.651 0.000 0.985 346 E CA 0.896 57.012 56.400 -0.472 0.000 0.814 346 E CB -0.135 29.154 29.700 -0.685 0.000 0.752 346 E HN 0.281 nan 8.360 nan 0.000 0.466 347 F N -0.335 119.613 119.950 -0.004 0.000 2.735 347 F HA 0.205 5.065 4.527 0.555 0.000 0.304 347 F C 1.431 177.273 175.800 0.070 0.000 1.119 347 F CA -0.283 57.734 58.000 0.028 0.000 1.280 347 F CB 0.220 39.196 39.000 -0.039 0.000 0.994 347 F HN -0.086 nan 8.300 nan 0.000 0.520 348 S N -0.243 115.529 115.700 0.119 0.000 2.399 348 S HA -0.255 4.549 4.470 0.556 0.000 0.231 348 S C 1.768 176.432 174.600 0.108 0.000 1.022 348 S CA 1.446 59.708 58.200 0.103 0.000 0.983 348 S CB -0.543 62.682 63.200 0.042 0.000 0.803 348 S HN 0.702 nan 8.310 nan 0.000 0.480 349 E N 0.222 120.477 120.200 0.092 0.000 2.435 349 E HA 0.094 4.777 4.350 0.556 0.000 0.195 349 E C 0.649 177.306 176.600 0.094 0.000 1.029 349 E CA -0.415 56.016 56.400 0.052 0.000 0.865 349 E CB -0.269 29.422 29.700 -0.015 0.000 0.833 349 E HN 0.476 nan 8.360 nan 0.000 0.510 350 F N 0.000 119.991 119.950 0.069 0.000 2.286 350 F HA 0.000 4.860 4.527 0.555 0.000 0.279 350 F CA 0.000 58.044 58.000 0.074 0.000 1.383 350 F CB 0.000 39.069 39.000 0.114 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574