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 2gfc_1_A DATA FIRST_RESID 14 DATA SEQUENCE SVKEFLAKAK EDFLKKWENP AQNTAHLDQF ERIKTLGTGS FGRVMLVKHM DATA SEQUENCE ETGNHYAMKI LDKQKVVKLK QIEHTLNEKR ILQAVNFPFL VKLEFSFKDN DATA SEQUENCE SNLYMVMEYV PGGEMFSHLR RIGRFSEPHA 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 0.000 174.626 174.600 0.044 0.000 1.055 14 S CA 0.000 58.216 58.200 0.026 0.000 1.107 14 S CB 0.000 63.204 63.200 0.007 0.000 0.593 15 V N 3.221 123.144 119.914 0.015 0.000 2.261 15 V HA -0.066 4.054 4.120 -0.001 0.000 0.246 15 V C 2.679 178.830 176.094 0.095 0.000 1.047 15 V CA 2.484 64.800 62.300 0.027 0.000 1.015 15 V CB -0.815 30.992 31.823 -0.027 0.000 0.642 15 V HN 0.499 nan 8.190 nan 0.000 0.446 16 K N -0.367 120.064 120.400 0.052 0.000 2.074 16 K HA -0.276 4.043 4.320 -0.001 0.000 0.209 16 K C 2.255 178.891 176.600 0.061 0.000 1.048 16 K CA 2.042 58.357 56.287 0.047 0.000 0.926 16 K CB -0.166 32.346 32.500 0.021 0.000 0.713 16 K HN 0.596 nan 8.250 nan 0.000 0.444 17 E N 0.026 120.269 120.200 0.071 0.000 2.072 17 E HA -0.183 4.166 4.350 -0.001 0.000 0.190 17 E C 1.880 178.531 176.600 0.085 0.000 0.982 17 E CA 0.667 57.104 56.400 0.062 0.000 0.803 17 E CB -0.105 29.629 29.700 0.057 0.000 0.755 17 E HN 0.238 nan 8.360 nan 0.000 0.453 18 F N 1.437 121.382 119.950 -0.009 0.000 2.095 18 F HA -0.200 4.326 4.527 -0.002 0.000 0.298 18 F C 1.917 177.739 175.800 0.037 0.000 1.104 18 F CA 1.571 59.572 58.000 0.000 0.000 1.232 18 F CB -0.126 38.848 39.000 -0.042 0.000 0.987 18 F HN 0.012 nan 8.300 nan 0.000 0.475 19 L N -0.526 120.772 121.223 0.125 0.000 2.156 19 L HA -0.091 4.249 4.340 -0.001 0.000 0.208 19 L C 2.762 179.598 176.870 -0.057 0.000 1.095 19 L CA 0.835 55.699 54.840 0.040 0.000 0.770 19 L CB -1.120 40.997 42.059 0.096 0.000 0.914 19 L HN 0.235 nan 8.230 nan 0.000 0.439 20 A N -0.040 122.761 122.820 -0.031 0.000 1.883 20 A HA -0.230 4.089 4.320 -0.001 0.000 0.217 20 A C 2.426 179.975 177.584 -0.057 0.000 1.186 20 A CA 1.660 53.676 52.037 -0.036 0.000 0.624 20 A CB -0.412 18.579 19.000 -0.014 0.000 0.822 20 A HN 0.151 nan 8.150 nan 0.000 0.444 21 K N -0.214 120.132 120.400 -0.090 0.000 2.057 21 K HA -0.081 4.238 4.320 -0.001 0.000 0.207 21 K C 2.246 178.773 176.600 -0.121 0.000 1.049 21 K CA 1.387 57.612 56.287 -0.103 0.000 0.931 21 K CB -0.567 31.854 32.500 -0.132 0.000 0.714 21 K HN 0.391 nan 8.250 nan 0.000 0.440 22 A N 1.329 124.016 122.820 -0.222 0.000 1.940 22 A HA -0.221 4.099 4.320 -0.001 0.000 0.219 22 A C 2.148 179.722 177.584 -0.018 0.000 1.176 22 A CA 2.104 54.064 52.037 -0.129 0.000 0.631 22 A CB -0.387 18.535 19.000 -0.130 0.000 0.814 22 A HN 0.381 nan 8.150 nan 0.000 0.446 23 K N -0.881 119.487 120.400 -0.054 0.000 2.062 23 K HA -0.148 4.171 4.320 -0.001 0.000 0.205 23 K C 1.993 178.644 176.600 0.085 0.000 1.051 23 K CA 1.439 57.725 56.287 -0.003 0.000 0.941 23 K CB -0.089 32.382 32.500 -0.050 0.000 0.719 23 K HN 0.267 nan 8.250 nan 0.000 0.440 24 E N 1.275 121.499 120.200 0.041 0.000 2.150 24 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 24 E C 1.347 177.989 176.600 0.069 0.000 0.985 24 E CA 1.176 57.606 56.400 0.049 0.000 0.814 24 E CB -0.204 29.509 29.700 0.022 0.000 0.752 24 E HN 0.300 nan 8.360 nan 0.000 0.466 25 D N -0.587 119.858 120.400 0.075 0.000 2.084 25 D HA -0.164 4.476 4.640 -0.001 0.000 0.194 25 D C 1.767 178.155 176.300 0.146 0.000 0.990 25 D CA 0.847 54.902 54.000 0.091 0.000 0.826 25 D CB -0.476 40.379 40.800 0.091 0.000 0.971 25 D HN 0.223 nan 8.370 nan 0.000 0.453 26 F N 1.373 121.343 119.950 0.034 0.000 2.102 26 F HA -0.122 4.404 4.527 -0.001 0.000 0.298 26 F C 2.169 178.028 175.800 0.099 0.000 1.105 26 F CA 1.151 59.185 58.000 0.057 0.000 1.239 26 F CB -0.371 38.619 39.000 -0.017 0.000 0.991 26 F HN -0.115 nan 8.300 nan 0.000 0.474 27 L N 0.083 121.354 121.223 0.080 0.000 2.131 27 L HA -0.222 4.118 4.340 -0.001 0.000 0.210 27 L C 2.425 179.295 176.870 -0.000 0.000 1.092 27 L CA 1.363 56.207 54.840 0.007 0.000 0.759 27 L CB -0.656 41.467 42.059 0.105 0.000 0.903 27 L HN 0.130 nan 8.230 nan 0.000 0.435 28 K N 0.149 120.549 120.400 -0.000 0.000 2.057 28 K HA -0.162 4.158 4.320 -0.001 0.000 0.207 28 K C 2.117 178.693 176.600 -0.041 0.000 1.049 28 K CA 1.298 57.581 56.287 -0.006 0.000 0.931 28 K CB 0.024 32.528 32.500 0.007 0.000 0.714 28 K HN 0.269 nan 8.250 nan 0.000 0.440 29 K N -0.203 120.155 120.400 -0.070 0.000 2.167 29 K HA -0.116 4.204 4.320 -0.001 0.000 0.203 29 K C 1.868 178.381 176.600 -0.145 0.000 1.052 29 K CA 0.760 56.991 56.287 -0.092 0.000 0.956 29 K CB -0.085 32.377 32.500 -0.064 0.000 0.735 29 K HN 0.365 nan 8.250 nan 0.000 0.451 30 W N 2.604 123.631 121.300 -0.456 0.000 2.358 30 W HA -0.179 4.481 4.660 -0.001 0.000 0.303 30 W C 0.994 177.372 176.519 -0.235 0.000 1.208 30 W CA 1.368 58.428 57.345 -0.476 0.000 1.274 30 W CB 0.206 29.180 29.460 -0.809 0.000 1.138 30 W HN 0.017 nan 8.180 nan 0.000 0.515 31 E N 0.018 120.131 120.200 -0.145 0.000 2.371 31 E HA -0.107 4.242 4.350 -0.001 0.000 0.194 31 E C 0.047 176.544 176.600 -0.172 0.000 1.012 31 E CA 0.795 57.095 56.400 -0.166 0.000 0.860 31 E CB -0.450 29.243 29.700 -0.012 0.000 0.811 31 E HN 0.170 nan 8.360 nan 0.000 0.502 32 N N 0.737 119.348 118.700 -0.147 0.000 2.733 32 N HA 0.179 4.918 4.740 -0.001 0.000 0.271 32 N C -2.879 172.560 175.510 -0.118 0.000 1.720 32 N CA -1.686 51.295 53.050 -0.115 0.000 0.803 32 N CB 0.824 39.271 38.487 -0.068 0.000 1.208 32 N HN -0.216 nan 8.380 nan 0.000 0.498 33 P HA 0.196 nan 4.420 nan 0.000 0.271 33 P C -0.655 176.587 177.300 -0.098 0.000 1.216 33 P CA -0.337 62.675 63.100 -0.147 0.000 0.776 33 P CB 0.795 32.374 31.700 -0.201 0.000 0.881 34 A N 3.520 126.294 122.820 -0.078 0.000 2.477 34 A HA 0.216 4.535 4.320 -0.001 0.000 0.246 34 A C 0.009 177.565 177.584 -0.047 0.000 1.078 34 A CA 0.288 52.299 52.037 -0.043 0.000 0.770 34 A CB -0.217 18.767 19.000 -0.027 0.000 1.011 34 A HN 0.575 nan 8.150 nan 0.000 0.494 35 Q N 0.583 120.382 119.800 -0.002 0.000 2.359 35 Q HA 0.364 4.703 4.340 -0.001 0.000 0.274 35 Q C -0.642 175.416 176.000 0.097 0.000 1.074 35 Q CA -0.861 54.958 55.803 0.026 0.000 0.810 35 Q CB 1.790 30.547 28.738 0.033 0.000 1.342 35 Q HN 0.923 nan 8.270 nan 0.000 0.427 36 N N 0.416 119.219 118.700 0.172 0.000 2.726 36 N HA -0.160 4.579 4.740 -0.001 0.000 0.253 36 N C -0.115 175.515 175.510 0.199 0.000 1.059 36 N CA 1.197 54.384 53.050 0.228 0.000 0.701 36 N CB -0.882 37.707 38.487 0.170 0.000 0.899 36 N HN 0.747 nan 8.380 nan 0.000 0.548 37 T N -2.902 111.810 114.554 0.263 0.000 3.086 37 T HA 0.691 5.041 4.350 -0.001 0.000 0.250 37 T C 0.678 175.506 174.700 0.213 0.000 1.074 37 T CA 0.524 62.778 62.100 0.257 0.000 0.988 37 T CB 0.469 69.528 68.868 0.318 0.000 0.988 37 T HN 0.681 nan 8.240 nan 0.000 0.530 38 A N 0.105 122.986 122.820 0.102 0.000 2.588 38 A HA 0.693 5.013 4.320 -0.001 0.000 0.309 38 A C -1.678 175.528 177.584 -0.630 0.000 1.173 38 A CA -0.923 50.956 52.037 -0.264 0.000 0.631 38 A CB 0.899 19.637 19.000 -0.436 0.000 1.364 38 A HN 0.441 nan 8.150 nan 0.000 0.526 39 H N -0.175 118.318 119.070 -0.963 0.000 2.930 39 H HA 0.383 4.938 4.556 -0.001 0.000 0.371 39 H C 0.128 174.962 175.328 -0.823 0.000 1.169 39 H CA -0.477 54.950 56.048 -1.036 0.000 1.157 39 H CB 1.910 31.398 29.762 -0.458 0.000 1.789 39 H HN 0.582 nan 8.280 nan 0.000 0.547 40 L N 1.875 122.477 121.223 -1.034 0.000 2.043 40 L HA -0.193 4.147 4.340 -0.001 0.000 0.212 40 L C 0.848 177.678 176.870 -0.067 0.000 1.075 40 L CA 1.877 56.486 54.840 -0.384 0.000 0.752 40 L CB -0.195 41.566 42.059 -0.496 0.000 0.891 40 L HN 0.652 nan 8.230 nan 0.000 0.432 41 D N -0.537 119.846 120.400 -0.027 0.000 2.378 41 D HA -0.151 4.489 4.640 -0.001 0.000 0.222 41 D C 1.956 178.225 176.300 -0.052 0.000 0.980 41 D CA 0.650 54.681 54.000 0.052 0.000 0.907 41 D CB 0.022 40.911 40.800 0.148 0.000 0.899 41 D HN 0.541 nan 8.370 nan 0.000 0.527 42 Q N -0.795 118.908 119.800 -0.162 0.000 2.444 42 Q HA 0.081 4.421 4.340 -0.001 0.000 0.206 42 Q C -0.279 175.331 176.000 -0.650 0.000 0.948 42 Q CA 0.347 55.880 55.803 -0.450 0.000 0.946 42 Q CB 0.319 28.703 28.738 -0.591 0.000 1.027 42 Q HN 0.214 nan 8.270 nan 0.000 0.513 43 F N 0.253 120.188 119.950 -0.024 0.000 2.532 43 F HA 0.301 4.827 4.527 -0.001 0.000 0.321 43 F C 0.026 175.821 175.800 -0.008 0.000 1.089 43 F CA -1.227 56.788 58.000 0.026 0.000 0.926 43 F CB 1.601 40.632 39.000 0.051 0.000 1.168 43 F HN -0.193 nan 8.300 nan 0.000 0.459 44 E N 3.444 123.736 120.200 0.154 0.000 2.174 44 E HA 0.334 4.683 4.350 -0.001 0.000 0.282 44 E C -0.671 175.989 176.600 0.098 0.000 0.992 44 E CA -0.699 55.751 56.400 0.084 0.000 0.803 44 E CB 0.817 30.534 29.700 0.028 0.000 1.090 44 E HN 0.591 nan 8.360 nan 0.000 0.396 45 R N 4.732 125.278 120.500 0.076 0.000 2.340 45 R HA 0.272 4.611 4.340 -0.001 0.000 0.300 45 R C 0.740 177.065 176.300 0.042 0.000 1.069 45 R CA -0.195 55.940 56.100 0.058 0.000 0.984 45 R CB 0.902 31.232 30.300 0.050 0.000 1.003 45 R HN 0.629 nan 8.270 nan 0.000 0.459 46 I N 0.797 121.386 120.570 0.031 0.000 3.366 46 I HA 0.141 4.310 4.170 -0.001 0.000 0.267 46 I C 0.421 176.550 176.117 0.019 0.000 1.149 46 I CA 0.485 61.802 61.300 0.029 0.000 1.436 46 I CB 0.166 38.190 38.000 0.039 0.000 1.379 46 I HN 0.492 nan 8.210 nan 0.000 0.460 47 K N 0.332 120.731 120.400 -0.000 0.000 2.598 47 K HA 0.254 4.574 4.320 -0.001 0.000 0.271 47 K C -1.173 175.417 176.600 -0.017 0.000 0.947 47 K CA -0.347 55.944 56.287 0.006 0.000 0.854 47 K CB 2.028 34.536 32.500 0.013 0.000 1.401 47 K HN -0.150 nan 8.250 nan 0.000 0.415 48 T N 4.121 118.684 114.554 0.016 0.000 2.814 48 T HA 0.217 4.567 4.350 -0.001 0.000 0.297 48 T C 1.138 175.828 174.700 -0.017 0.000 0.956 48 T CA -0.131 61.957 62.100 -0.019 0.000 1.123 48 T CB 0.393 69.266 68.868 0.010 0.000 0.902 48 T HN 0.444 nan 8.240 nan 0.000 0.528 49 L N 2.328 123.462 121.223 -0.150 0.000 2.513 49 L HA 0.406 4.745 4.340 -0.001 0.000 0.222 49 L C 1.346 178.102 176.870 -0.190 0.000 1.096 49 L CA -0.049 54.672 54.840 -0.199 0.000 0.857 49 L CB 0.067 41.858 42.059 -0.446 0.000 1.026 49 L HN 0.812 nan 8.230 nan 0.000 0.469 50 G N -0.661 107.830 108.800 -0.514 0.000 2.349 50 G HA2 0.376 4.336 3.960 -0.001 0.000 0.294 50 G HA3 0.376 4.336 3.960 -0.001 0.000 0.294 50 G C -1.303 173.228 174.900 -0.614 0.000 1.380 50 G CA -0.124 44.526 45.100 -0.751 0.000 0.811 50 G HN -0.139 nan 8.290 nan 0.000 0.519 51 T N -1.783 112.498 114.554 -0.454 0.000 2.841 51 T HA 0.801 5.151 4.350 -0.001 0.000 0.283 51 T C 0.638 175.261 174.700 -0.127 0.000 1.000 51 T CA 0.368 62.339 62.100 -0.216 0.000 0.977 51 T CB 1.850 70.625 68.868 -0.156 0.000 0.979 51 T HN 1.504 nan 8.240 nan 0.000 0.446 52 G N 0.961 109.700 108.800 -0.101 0.000 2.890 52 G HA2 0.462 4.422 3.960 -0.001 0.000 0.189 52 G HA3 0.462 4.422 3.960 -0.001 0.000 0.189 52 G C 1.230 176.031 174.900 -0.166 0.000 1.342 52 G CA -0.138 44.910 45.100 -0.086 0.000 1.026 52 G HN 0.953 nan 8.290 nan 0.000 0.579 53 S N -0.887 114.690 115.700 -0.204 0.000 2.368 53 S HA -0.062 4.408 4.470 -0.001 0.000 0.226 53 S C 0.377 174.495 174.600 -0.804 0.000 1.044 53 S CA 1.183 59.118 58.200 -0.441 0.000 1.062 53 S CB -0.452 62.472 63.200 -0.460 0.000 0.931 53 S HN 0.289 nan 8.310 nan 0.000 0.440 54 F N 0.192 120.077 119.950 -0.108 0.000 2.626 54 F HA 0.644 5.171 4.527 -0.001 0.000 0.311 54 F C 0.961 176.713 175.800 -0.079 0.000 1.088 54 F CA -0.256 57.703 58.000 -0.069 0.000 0.949 54 F CB 1.476 40.441 39.000 -0.059 0.000 1.322 54 F HN 0.501 nan 8.300 nan 0.000 0.461 55 G N 1.941 110.798 108.800 0.095 0.000 2.598 55 G HA2 -0.052 3.908 3.960 -0.001 0.000 0.244 55 G HA3 -0.052 3.908 3.960 -0.001 0.000 0.244 55 G C -1.077 173.794 174.900 -0.049 0.000 1.302 55 G CA -0.186 44.913 45.100 -0.002 0.000 0.903 55 G HN 1.074 nan 8.290 nan 0.000 0.575 56 R N -2.176 118.280 120.500 -0.073 0.000 2.799 56 R HA 0.770 5.109 4.340 -0.001 0.000 0.270 56 R C -1.451 174.792 176.300 -0.095 0.000 1.010 56 R CA -1.026 55.011 56.100 -0.105 0.000 0.916 56 R CB 1.884 32.123 30.300 -0.102 0.000 1.228 56 R HN 0.834 nan 8.270 nan 0.000 0.469 57 V N 1.856 121.698 119.914 -0.120 0.000 2.487 57 V HA 0.463 4.582 4.120 -0.001 0.000 0.298 57 V C -0.685 175.345 176.094 -0.107 0.000 1.028 57 V CA -0.747 61.499 62.300 -0.090 0.000 0.860 57 V CB 1.566 33.348 31.823 -0.069 0.000 0.991 57 V HN 0.801 nan 8.190 nan 0.000 0.427 58 M N 5.023 124.578 119.600 -0.074 0.000 2.311 58 M HA 0.522 5.001 4.480 -0.001 0.000 0.325 58 M C -0.951 175.298 176.300 -0.085 0.000 1.061 58 M CA -0.397 54.860 55.300 -0.071 0.000 0.957 58 M CB 1.633 34.214 32.600 -0.031 0.000 1.646 58 M HN 0.623 nan 8.290 nan 0.000 0.434 59 L N 6.608 127.748 121.223 -0.138 0.000 2.462 59 L HA 0.434 4.773 4.340 -0.001 0.000 0.272 59 L C -0.983 175.853 176.870 -0.057 0.000 1.166 59 L CA -0.159 54.567 54.840 -0.191 0.000 0.880 59 L CB 0.208 42.084 42.059 -0.305 0.000 1.142 59 L HN 0.766 nan 8.230 nan 0.000 0.473 60 V N 2.617 122.535 119.914 0.007 0.000 3.102 60 V HA 0.600 4.720 4.120 -0.001 0.000 0.312 60 V C -0.833 175.319 176.094 0.096 0.000 1.135 60 V CA -1.140 61.216 62.300 0.094 0.000 1.022 60 V CB 2.083 33.991 31.823 0.142 0.000 1.056 60 V HN 0.786 nan 8.190 nan 0.000 0.436 61 K N 1.155 121.598 120.400 0.071 0.000 2.323 61 K HA 0.454 4.774 4.320 -0.001 0.000 0.259 61 K C -1.310 175.393 176.600 0.172 0.000 0.947 61 K CA -0.771 55.461 56.287 -0.092 0.000 0.819 61 K CB 1.086 33.390 32.500 -0.327 0.000 1.109 61 K HN 1.063 nan 8.250 nan 0.000 0.429 62 H N 4.277 123.425 119.070 0.130 0.000 2.800 62 H HA 0.099 4.654 4.556 -0.001 0.000 0.291 62 H C 0.892 176.151 175.328 -0.116 0.000 1.076 62 H CA 0.155 56.179 56.048 -0.040 0.000 1.452 62 H CB 0.808 30.726 29.762 0.259 0.000 1.461 62 H HN 0.674 nan 8.280 nan 0.000 0.488 63 M N 3.122 122.477 119.600 -0.409 0.000 2.108 63 M HA -0.122 4.358 4.480 -0.001 0.000 0.261 63 M C 1.988 178.088 176.300 -0.333 0.000 1.066 63 M CA 1.591 56.705 55.300 -0.310 0.000 1.107 63 M CB -0.066 32.365 32.600 -0.281 0.000 1.356 63 M HN 0.650 nan 8.290 nan 0.000 0.406 64 E N -0.744 119.118 120.200 -0.563 0.000 2.204 64 E HA -0.110 4.239 4.350 -0.001 0.000 0.194 64 E C 1.777 178.274 176.600 -0.171 0.000 0.989 64 E CA 1.712 57.897 56.400 -0.358 0.000 0.824 64 E CB -0.031 29.434 29.700 -0.392 0.000 0.756 64 E HN 0.631 nan 8.360 nan 0.000 0.477 65 T N -5.380 109.110 114.554 -0.106 0.000 2.971 65 T HA 0.296 4.645 4.350 -0.001 0.000 0.252 65 T C 1.577 176.310 174.700 0.054 0.000 1.022 65 T CA 0.387 62.528 62.100 0.067 0.000 0.980 65 T CB 0.421 69.443 68.868 0.257 0.000 1.044 65 T HN 0.198 nan 8.240 nan 0.000 0.501 66 G N 2.189 110.995 108.800 0.010 0.000 2.166 66 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.260 66 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.260 66 G C -0.086 174.829 174.900 0.025 0.000 0.986 66 G CA 0.021 45.125 45.100 0.007 0.000 0.683 66 G HN 0.615 nan 8.290 nan 0.000 0.527 67 N N 0.334 119.072 118.700 0.065 0.000 2.525 67 N HA 0.428 5.167 4.740 -0.001 0.000 0.271 67 N C -0.005 175.372 175.510 -0.222 0.000 1.194 67 N CA 0.016 53.035 53.050 -0.053 0.000 0.964 67 N CB 0.452 38.843 38.487 -0.160 0.000 1.126 67 N HN 0.401 nan 8.380 nan 0.000 0.452 68 H N 0.536 119.480 119.070 -0.211 0.000 2.467 68 H HA 0.405 4.960 4.556 -0.001 0.000 0.331 68 H C -0.641 174.492 175.328 -0.325 0.000 1.120 68 H CA 0.173 56.139 56.048 -0.137 0.000 1.270 68 H CB 0.578 30.333 29.762 -0.013 0.000 1.466 68 H HN 0.423 nan 8.280 nan 0.000 0.504 69 Y N -0.335 120.104 120.300 0.231 0.000 2.615 69 Y HA 0.570 5.119 4.550 -0.001 0.000 0.341 69 Y C -0.544 175.407 175.900 0.086 0.000 1.089 69 Y CA -1.359 56.866 58.100 0.209 0.000 1.049 69 Y CB 1.623 40.202 38.460 0.199 0.000 1.296 69 Y HN 0.695 nan 8.280 nan 0.000 0.470 70 A N 2.542 125.542 122.820 0.300 0.000 2.256 70 A HA 0.623 4.943 4.320 -0.001 0.000 0.317 70 A C -0.822 176.812 177.584 0.084 0.000 1.318 70 A CA -0.555 51.568 52.037 0.143 0.000 0.894 70 A CB 0.055 19.176 19.000 0.201 0.000 1.165 70 A HN 0.771 nan 8.150 nan 0.000 0.525 71 M N 3.705 123.310 119.600 0.009 0.000 2.088 71 M HA 0.327 4.807 4.480 -0.001 0.000 0.346 71 M C -0.157 176.125 176.300 -0.029 0.000 1.111 71 M CA -0.377 54.898 55.300 -0.042 0.000 1.017 71 M CB 0.573 33.105 32.600 -0.113 0.000 1.568 71 M HN 0.648 nan 8.290 nan 0.000 0.445 72 K N 5.844 126.228 120.400 -0.027 0.000 2.276 72 K HA 0.467 4.786 4.320 -0.001 0.000 0.283 72 K C -1.474 175.073 176.600 -0.089 0.000 1.044 72 K CA -0.249 56.015 56.287 -0.040 0.000 0.944 72 K CB 0.622 33.116 32.500 -0.010 0.000 1.012 72 K HN 0.745 nan 8.250 nan 0.000 0.472 73 I N 6.100 126.598 120.570 -0.121 0.000 2.389 73 I HA 0.284 4.453 4.170 -0.001 0.000 0.288 73 I C -0.754 175.210 176.117 -0.255 0.000 0.999 73 I CA -0.818 60.336 61.300 -0.243 0.000 1.129 73 I CB 1.419 39.326 38.000 -0.154 0.000 1.288 73 I HN 0.410 nan 8.210 nan 0.000 0.444 74 L N 5.022 126.017 121.223 -0.380 0.000 2.341 74 L HA 0.433 4.773 4.340 -0.001 0.000 0.278 74 L C -0.283 176.352 176.870 -0.391 0.000 1.005 74 L CA -0.698 53.950 54.840 -0.320 0.000 0.818 74 L CB 1.739 43.603 42.059 -0.324 0.000 1.259 74 L HN 0.538 nan 8.230 nan 0.000 0.418 75 D N 3.014 123.258 120.400 -0.261 0.000 2.325 75 D HA 0.061 4.700 4.640 -0.001 0.000 0.251 75 D C 0.795 176.942 176.300 -0.255 0.000 1.196 75 D CA 0.042 53.901 54.000 -0.235 0.000 0.866 75 D CB 1.315 42.038 40.800 -0.128 0.000 1.101 75 D HN 0.451 nan 8.370 nan 0.000 0.476 76 K N 2.489 122.686 120.400 -0.338 0.000 2.063 76 K HA -0.206 4.114 4.320 -0.001 0.000 0.208 76 K C 1.904 178.468 176.600 -0.060 0.000 1.048 76 K CA 1.358 57.421 56.287 -0.374 0.000 0.928 76 K CB 0.152 32.426 32.500 -0.377 0.000 0.713 76 K HN 0.559 nan 8.250 nan 0.000 0.442 77 Q N 0.575 120.351 119.800 -0.039 0.000 2.124 77 Q HA -0.159 4.180 4.340 -0.001 0.000 0.202 77 Q C 1.919 177.926 176.000 0.011 0.000 0.977 77 Q CA 1.408 57.218 55.803 0.011 0.000 0.850 77 Q CB -0.003 28.735 28.738 -0.000 0.000 0.901 77 Q HN 0.262 nan 8.270 nan 0.000 0.429 78 K N -0.001 120.391 120.400 -0.014 0.000 2.097 78 K HA -0.090 4.230 4.320 -0.001 0.000 0.205 78 K C 2.112 178.715 176.600 0.005 0.000 1.050 78 K CA 1.134 57.423 56.287 0.004 0.000 0.938 78 K CB -0.056 32.446 32.500 0.002 0.000 0.718 78 K HN 0.015 nan 8.250 nan 0.000 0.442 79 V N 1.253 121.154 119.914 -0.021 0.000 2.287 79 V HA -0.244 3.875 4.120 -0.001 0.000 0.248 79 V C 2.303 178.417 176.094 0.033 0.000 1.053 79 V CA 1.565 63.854 62.300 -0.019 0.000 1.027 79 V CB -0.377 31.450 31.823 0.007 0.000 0.646 79 V HN 0.086 nan 8.190 nan 0.000 0.447 80 V N -0.347 119.623 119.914 0.094 0.000 2.295 80 V HA -0.297 3.823 4.120 -0.001 0.000 0.246 80 V C 2.437 178.540 176.094 0.015 0.000 1.049 80 V CA 2.179 64.510 62.300 0.053 0.000 1.024 80 V CB -0.705 31.157 31.823 0.064 0.000 0.648 80 V HN 0.529 nan 8.190 nan 0.000 0.447 81 K N -0.262 120.151 120.400 0.023 0.000 2.103 81 K HA -0.106 4.213 4.320 -0.001 0.000 0.207 81 K C 1.802 178.419 176.600 0.029 0.000 1.048 81 K CA 1.281 57.582 56.287 0.024 0.000 0.930 81 K CB -0.253 32.266 32.500 0.032 0.000 0.716 81 K HN 0.375 nan 8.250 nan 0.000 0.444 82 L N 0.987 122.223 121.223 0.022 0.000 2.599 82 L HA 0.032 4.371 4.340 -0.001 0.000 0.230 82 L C -0.092 176.770 176.870 -0.014 0.000 1.141 82 L CA 0.131 54.988 54.840 0.029 0.000 0.877 82 L CB -0.129 41.946 42.059 0.027 0.000 1.009 82 L HN 0.122 nan 8.230 nan 0.000 0.447 83 K N 0.362 120.745 120.400 -0.028 0.000 3.096 83 K HA -0.217 4.103 4.320 -0.001 0.000 0.266 83 K C 0.122 176.668 176.600 -0.090 0.000 1.043 83 K CA 0.308 56.566 56.287 -0.048 0.000 0.758 83 K CB -1.251 31.236 32.500 -0.023 0.000 1.260 83 K HN 0.363 nan 8.250 nan 0.000 0.481 84 Q N -0.455 119.274 119.800 -0.119 0.000 2.175 84 Q HA 0.269 4.608 4.340 -0.001 0.000 0.225 84 Q C 1.685 177.661 176.000 -0.040 0.000 0.837 84 Q CA -0.046 55.674 55.803 -0.138 0.000 1.032 84 Q CB 0.223 28.713 28.738 -0.414 0.000 1.137 84 Q HN 0.488 nan 8.270 nan 0.000 0.483 85 I N 0.191 120.732 120.570 -0.049 0.000 2.113 85 I HA -0.289 3.880 4.170 -0.001 0.000 0.238 85 I C 2.247 178.361 176.117 -0.004 0.000 1.070 85 I CA 1.364 62.642 61.300 -0.035 0.000 1.332 85 I CB 0.050 37.902 38.000 -0.246 0.000 1.044 85 I HN 0.160 nan 8.210 nan 0.000 0.402 86 E N 0.515 120.667 120.200 -0.080 0.000 2.106 86 E HA -0.221 4.128 4.350 -0.001 0.000 0.192 86 E C 2.059 178.713 176.600 0.091 0.000 0.984 86 E CA 1.613 57.995 56.400 -0.029 0.000 0.806 86 E CB -0.198 29.451 29.700 -0.086 0.000 0.750 86 E HN 0.536 nan 8.360 nan 0.000 0.458 87 H N -1.518 117.614 119.070 0.104 0.000 2.387 87 H HA -0.060 4.495 4.556 -0.001 0.000 0.299 87 H C 1.818 177.230 175.328 0.139 0.000 1.090 87 H CA 1.453 57.586 56.048 0.141 0.000 1.332 87 H CB 0.178 30.034 29.762 0.156 0.000 1.386 87 H HN 0.134 nan 8.280 nan 0.000 0.516 88 T N 0.671 115.372 114.554 0.245 0.000 2.812 88 T HA -0.066 4.283 4.350 -0.001 0.000 0.264 88 T C 2.110 176.998 174.700 0.313 0.000 1.042 88 T CA 0.714 62.963 62.100 0.248 0.000 1.140 88 T CB -0.114 68.896 68.868 0.237 0.000 0.870 88 T HN 0.206 nan 8.240 nan 0.000 0.445 89 L N 1.198 122.597 121.223 0.293 0.000 2.093 89 L HA -0.103 4.237 4.340 -0.001 0.000 0.208 89 L C 2.547 179.524 176.870 0.179 0.000 1.085 89 L CA 0.836 55.820 54.840 0.240 0.000 0.755 89 L CB -0.699 41.459 42.059 0.165 0.000 0.904 89 L HN 0.197 nan 8.230 nan 0.000 0.435 90 N N 0.303 119.139 118.700 0.226 0.000 2.043 90 N HA -0.256 4.484 4.740 -0.001 0.000 0.193 90 N C 1.745 177.434 175.510 0.297 0.000 1.037 90 N CA 1.582 54.804 53.050 0.286 0.000 0.851 90 N CB -0.292 38.397 38.487 0.336 0.000 1.027 90 N HN 0.415 nan 8.380 nan 0.000 0.422 91 E N 0.912 121.280 120.200 0.280 0.000 2.049 91 E HA -0.217 4.133 4.350 -0.001 0.000 0.198 91 E C 1.911 178.624 176.600 0.188 0.000 1.007 91 E CA 1.261 57.831 56.400 0.284 0.000 0.809 91 E CB 0.044 29.893 29.700 0.247 0.000 0.749 91 E HN 0.148 nan 8.360 nan 0.000 0.450 92 K N 0.842 121.305 120.400 0.105 0.000 2.062 92 K HA -0.168 4.152 4.320 -0.001 0.000 0.205 92 K C 2.324 178.880 176.600 -0.074 0.000 1.051 92 K CA 1.151 57.394 56.287 -0.074 0.000 0.941 92 K CB -0.218 32.039 32.500 -0.406 0.000 0.719 92 K HN 0.051 nan 8.250 nan 0.000 0.440 93 R N 0.525 121.013 120.500 -0.019 0.000 2.092 93 R HA -0.042 4.298 4.340 -0.001 0.000 0.231 93 R C 2.395 178.797 176.300 0.170 0.000 1.119 93 R CA 1.210 57.292 56.100 -0.031 0.000 0.970 93 R CB -0.167 30.054 30.300 -0.132 0.000 0.864 93 R HN 0.195 nan 8.270 nan 0.000 0.440 94 I N 0.560 121.331 120.570 0.335 0.000 2.202 94 I HA -0.284 3.885 4.170 -0.001 0.000 0.242 94 I C 2.217 178.469 176.117 0.224 0.000 1.091 94 I CA 1.065 62.638 61.300 0.456 0.000 1.368 94 I CB -0.192 38.120 38.000 0.520 0.000 1.058 94 I HN 0.203 nan 8.210 nan 0.000 0.410 95 L N 0.590 121.829 121.223 0.026 0.000 2.079 95 L HA -0.248 4.091 4.340 -0.001 0.000 0.210 95 L C 2.664 179.504 176.870 -0.050 0.000 1.081 95 L CA 1.460 56.211 54.840 -0.148 0.000 0.752 95 L CB -0.504 41.445 42.059 -0.183 0.000 0.896 95 L HN 0.410 nan 8.230 nan 0.000 0.433 96 Q N -0.426 119.361 119.800 -0.023 0.000 2.369 96 Q HA -0.070 4.270 4.340 -0.001 0.000 0.206 96 Q C 1.708 177.721 176.000 0.022 0.000 0.963 96 Q CA 1.483 57.269 55.803 -0.029 0.000 0.894 96 Q CB -0.287 28.407 28.738 -0.073 0.000 0.965 96 Q HN 0.336 nan 8.270 nan 0.000 0.475 97 A N 0.625 123.505 122.820 0.101 0.000 2.169 97 A HA 0.349 4.669 4.320 -0.001 0.000 0.210 97 A C 0.890 178.708 177.584 0.390 0.000 1.168 97 A CA 0.273 52.395 52.037 0.143 0.000 0.813 97 A CB 0.013 18.977 19.000 -0.060 0.000 0.861 97 A HN 0.335 nan 8.150 nan 0.000 0.481 98 V N -1.419 118.722 119.914 0.379 0.000 3.036 98 V HA 0.676 4.795 4.120 -0.001 0.000 0.308 98 V C -0.510 175.749 176.094 0.275 0.000 1.070 98 V CA -0.567 61.990 62.300 0.428 0.000 1.056 98 V CB 1.293 33.341 31.823 0.376 0.000 1.084 98 V HN 0.407 nan 8.190 nan 0.000 0.471 99 N N 1.121 120.006 118.700 0.309 0.000 2.752 99 N HA 0.518 5.257 4.740 -0.001 0.000 0.268 99 N C -1.772 173.763 175.510 0.041 0.000 1.190 99 N CA -0.332 52.804 53.050 0.143 0.000 0.897 99 N CB 1.305 39.876 38.487 0.139 0.000 1.515 99 N HN 0.873 nan 8.380 nan 0.000 0.567 100 F N 4.030 123.815 119.950 -0.274 0.000 2.665 100 F HA 0.525 5.053 4.527 0.000 0.000 0.308 100 F C -1.942 173.637 175.800 -0.368 0.000 1.112 100 F CA -1.663 56.076 58.000 -0.436 0.000 0.972 100 F CB 2.021 40.543 39.000 -0.797 0.000 1.295 100 F HN 0.278 nan 8.300 nan 0.000 0.440 101 P HA -0.113 nan 4.420 nan 0.000 0.218 101 P C 0.576 177.513 177.300 -0.604 0.000 1.148 101 P CA 1.574 64.084 63.100 -0.983 0.000 0.822 101 P CB 0.008 30.698 31.700 -1.684 0.000 0.784 102 F N -1.597 118.279 119.950 -0.123 0.000 2.639 102 F HA 0.272 4.799 4.527 -0.001 0.000 0.300 102 F C 0.729 176.608 175.800 0.132 0.000 1.109 102 F CA -0.680 57.350 58.000 0.050 0.000 1.335 102 F CB -0.830 38.230 39.000 0.100 0.000 1.014 102 F HN -0.199 nan 8.300 nan 0.000 0.537 103 L N 0.565 121.924 121.223 0.227 0.000 2.322 103 L HA 0.461 4.800 4.340 -0.001 0.000 0.281 103 L C -0.075 176.871 176.870 0.126 0.000 1.014 103 L CA -1.076 53.889 54.840 0.208 0.000 0.815 103 L CB 1.897 44.077 42.059 0.202 0.000 1.247 103 L HN -0.306 nan 8.230 nan 0.000 0.421 104 V N 3.150 123.150 119.914 0.143 0.000 2.599 104 V HA -0.031 4.088 4.120 -0.001 0.000 0.300 104 V C 0.562 176.687 176.094 0.052 0.000 1.034 104 V CA -0.036 62.330 62.300 0.109 0.000 1.115 104 V CB 0.768 32.679 31.823 0.146 0.000 0.934 104 V HN 0.661 nan 8.190 nan 0.000 0.485 105 K N 4.224 124.649 120.400 0.042 0.000 2.276 105 K HA 0.350 4.669 4.320 -0.001 0.000 0.283 105 K C -0.566 176.029 176.600 -0.008 0.000 1.044 105 K CA -0.758 55.532 56.287 0.005 0.000 0.944 105 K CB 0.896 33.396 32.500 0.000 0.000 1.012 105 K HN 0.530 nan 8.250 nan 0.000 0.472 106 L N 5.050 126.243 121.223 -0.051 0.000 2.315 106 L HA 0.108 4.447 4.340 -0.001 0.000 0.283 106 L C 0.750 177.526 176.870 -0.155 0.000 1.089 106 L CA 0.547 55.340 54.840 -0.078 0.000 0.833 106 L CB 0.802 42.812 42.059 -0.082 0.000 1.170 106 L HN 0.769 nan 8.230 nan 0.000 0.442 107 E N 4.586 124.632 120.200 -0.256 0.000 2.166 107 E HA 0.132 4.482 4.350 -0.001 0.000 0.192 107 E C -0.534 175.551 176.600 -0.857 0.000 0.967 107 E CA 0.896 56.925 56.400 -0.618 0.000 0.840 107 E CB 0.239 29.432 29.700 -0.844 0.000 0.795 107 E HN 0.496 nan 8.360 nan 0.000 0.470 108 F N -0.476 119.414 119.950 -0.099 0.000 2.654 108 F HA 0.316 4.843 4.527 -0.001 0.000 0.308 108 F C -0.291 175.522 175.800 0.021 0.000 1.108 108 F CA -1.103 56.901 58.000 0.006 0.000 0.957 108 F CB 1.850 40.911 39.000 0.101 0.000 1.309 108 F HN -0.278 nan 8.300 nan 0.000 0.446 109 S N 1.331 117.216 115.700 0.307 0.000 2.546 109 S HA 0.953 5.423 4.470 -0.001 0.000 0.274 109 S C -1.343 173.467 174.600 0.350 0.000 1.121 109 S CA -0.664 57.620 58.200 0.140 0.000 0.887 109 S CB 2.382 65.544 63.200 -0.063 0.000 1.094 109 S HN 0.919 nan 8.310 nan 0.000 0.474 110 F N -1.306 118.845 119.950 0.335 0.000 2.926 110 F HA 0.827 5.353 4.527 -0.001 0.000 0.321 110 F C -1.532 174.518 175.800 0.416 0.000 1.168 110 F CA -1.130 57.064 58.000 0.322 0.000 0.890 110 F CB 0.949 40.058 39.000 0.182 0.000 1.357 110 F HN 0.886 nan 8.300 nan 0.000 0.468 111 K N -0.038 120.662 120.400 0.500 0.000 2.508 111 K HA 0.711 5.031 4.320 -0.001 0.000 0.260 111 K C -2.208 174.584 176.600 0.320 0.000 0.949 111 K CA -0.682 55.764 56.287 0.265 0.000 0.834 111 K CB 3.001 35.526 32.500 0.042 0.000 1.365 111 K HN 0.797 nan 8.250 nan 0.000 0.437 112 D N -0.143 120.403 120.400 0.244 0.000 2.758 112 D HA 0.162 4.802 4.640 -0.001 0.000 0.262 112 D C 0.277 176.626 176.300 0.081 0.000 1.113 112 D CA -0.660 53.450 54.000 0.183 0.000 1.114 112 D CB 0.176 41.099 40.800 0.205 0.000 1.363 112 D HN 0.654 nan 8.370 nan 0.000 0.617 113 N N -1.070 117.674 118.700 0.073 0.000 2.149 113 N HA -0.125 4.615 4.740 -0.001 0.000 0.188 113 N C 1.178 176.687 175.510 -0.001 0.000 1.019 113 N CA 1.391 54.465 53.050 0.040 0.000 0.857 113 N CB 0.025 38.537 38.487 0.042 0.000 0.997 113 N HN 0.220 nan 8.380 nan 0.000 0.426 114 S N -0.564 115.127 115.700 -0.016 0.000 2.502 114 S HA 0.169 4.639 4.470 -0.001 0.000 0.228 114 S C 0.219 174.706 174.600 -0.188 0.000 1.061 114 S CA 0.002 58.160 58.200 -0.070 0.000 0.935 114 S CB 0.342 63.519 63.200 -0.038 0.000 0.809 114 S HN 0.255 nan 8.310 nan 0.000 0.510 115 N N 0.672 119.220 118.700 -0.253 0.000 2.380 115 N HA 0.541 5.281 4.740 -0.001 0.000 0.290 115 N C -1.359 173.696 175.510 -0.758 0.000 1.236 115 N CA -0.438 52.281 53.050 -0.552 0.000 0.780 115 N CB 1.474 39.527 38.487 -0.724 0.000 1.438 115 N HN 0.074 nan 8.380 nan 0.000 0.491 116 L N 0.995 121.627 121.223 -0.986 0.000 2.325 116 L HA 0.543 4.883 4.340 -0.001 0.000 0.278 116 L C -1.110 175.145 176.870 -1.026 0.000 1.023 116 L CA -0.798 53.402 54.840 -1.066 0.000 0.811 116 L CB 0.794 42.025 42.059 -1.381 0.000 1.249 116 L HN 0.420 nan 8.230 nan 0.000 0.431 117 Y N 2.033 122.050 120.300 -0.472 0.000 2.406 117 Y HA 0.589 5.139 4.550 -0.001 0.000 0.340 117 Y C -0.284 175.406 175.900 -0.351 0.000 0.975 117 Y CA -0.669 57.103 58.100 -0.547 0.000 1.056 117 Y CB 2.137 39.883 38.460 -1.190 0.000 1.210 117 Y HN 0.417 nan 8.280 nan 0.000 0.448 118 M N 4.119 123.671 119.600 -0.081 0.000 2.085 118 M HA 0.429 4.909 4.480 -0.001 0.000 0.309 118 M C -1.362 174.902 176.300 -0.061 0.000 0.947 118 M CA -0.750 54.528 55.300 -0.037 0.000 0.918 118 M CB 1.571 34.191 32.600 0.033 0.000 1.504 118 M HN 0.315 nan 8.290 nan 0.000 0.420 119 V N 5.283 125.157 119.914 -0.067 0.000 2.368 119 V HA 0.376 4.495 4.120 -0.001 0.000 0.266 119 V C 0.192 176.265 176.094 -0.035 0.000 1.045 119 V CA -0.329 61.926 62.300 -0.074 0.000 0.899 119 V CB 0.588 32.343 31.823 -0.113 0.000 1.006 119 V HN 0.773 nan 8.190 nan 0.000 0.470 120 M N 2.434 122.068 119.600 0.057 0.000 2.654 120 M HA 0.470 4.950 4.480 -0.001 0.000 0.310 120 M C 0.197 176.672 176.300 0.292 0.000 1.211 120 M CA -0.993 54.376 55.300 0.114 0.000 0.947 120 M CB 0.862 33.536 32.600 0.124 0.000 1.647 120 M HN 0.695 nan 8.290 nan 0.000 0.481 121 E N 1.058 121.425 120.200 0.279 0.000 2.502 121 E HA -0.115 4.235 4.350 -0.001 0.000 0.261 121 E C -1.521 175.279 176.600 0.333 0.000 0.974 121 E CA 0.177 56.777 56.400 0.333 0.000 0.936 121 E CB 0.460 30.277 29.700 0.195 0.000 0.926 121 E HN 0.446 nan 8.360 nan 0.000 0.459 122 Y N 4.834 125.245 120.300 0.186 0.000 2.365 122 Y HA 0.299 4.849 4.550 -0.001 0.000 0.340 122 Y C -0.999 175.000 175.900 0.164 0.000 1.016 122 Y CA -0.801 57.392 58.100 0.155 0.000 1.196 122 Y CB 0.790 39.330 38.460 0.133 0.000 1.167 122 Y HN 0.221 nan 8.280 nan 0.000 0.509 123 V N 10.395 130.230 119.914 -0.132 0.000 2.293 123 V HA 0.255 4.374 4.120 -0.001 0.000 0.275 123 V C -1.785 174.150 176.094 -0.266 0.000 1.021 123 V CA -1.289 60.930 62.300 -0.135 0.000 0.815 123 V CB 1.306 33.179 31.823 0.083 0.000 1.025 123 V HN 0.739 nan 8.190 nan 0.000 0.448 124 P HA 0.060 nan 4.420 nan 0.000 0.240 124 P C 1.394 178.781 177.300 0.144 0.000 1.190 124 P CA 0.557 63.495 63.100 -0.271 0.000 0.781 124 P CB 0.484 32.077 31.700 -0.179 0.000 0.931 125 G N -0.226 108.615 108.800 0.068 0.000 2.679 125 G HA2 0.295 4.255 3.960 -0.001 0.000 0.212 125 G HA3 0.295 4.255 3.960 -0.001 0.000 0.212 125 G C 0.818 175.751 174.900 0.055 0.000 1.137 125 G CA 0.456 45.606 45.100 0.083 0.000 0.787 125 G HN 0.610 nan 8.290 nan 0.000 0.534 126 G N -0.407 108.206 108.800 -0.312 0.000 2.756 126 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.678 126 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.678 126 G C -0.457 174.327 174.900 -0.193 0.000 1.349 126 G CA -0.540 44.054 45.100 -0.843 0.000 0.847 126 G HN 0.436 nan 8.290 nan 0.000 0.548 127 E N 0.063 120.171 120.200 -0.153 0.000 2.354 127 E HA 0.302 4.651 4.350 -0.001 0.000 0.269 127 E C 1.722 178.478 176.600 0.260 0.000 1.036 127 E CA -0.076 56.402 56.400 0.130 0.000 0.876 127 E CB 1.076 30.894 29.700 0.196 0.000 1.009 127 E HN 0.568 nan 8.360 nan 0.000 0.416 128 M N 3.547 123.306 119.600 0.265 0.000 2.106 128 M HA -0.234 4.245 4.480 -0.001 0.000 0.259 128 M C 1.779 178.264 176.300 0.309 0.000 1.068 128 M CA 1.681 57.165 55.300 0.307 0.000 1.100 128 M CB -0.158 32.536 32.600 0.157 0.000 1.351 128 M HN 0.733 nan 8.290 nan 0.000 0.404 129 F N 0.850 120.872 119.950 0.121 0.000 2.063 129 F HA -0.364 4.162 4.527 -0.001 0.000 0.297 129 F C 2.251 178.072 175.800 0.036 0.000 1.099 129 F CA 2.569 60.611 58.000 0.070 0.000 1.220 129 F CB -0.750 38.288 39.000 0.064 0.000 0.972 129 F HN 0.212 nan 8.300 nan 0.000 0.487 130 S N -0.852 114.918 115.700 0.116 0.000 2.359 130 S HA -0.278 4.192 4.470 -0.001 0.000 0.224 130 S C 1.652 176.134 174.600 -0.198 0.000 1.035 130 S CA 1.769 59.915 58.200 -0.089 0.000 1.018 130 S CB -0.835 62.254 63.200 -0.184 0.000 0.876 130 S HN 0.620 nan 8.310 nan 0.000 0.448 131 H N 0.345 119.429 119.070 0.023 0.000 2.357 131 H HA 0.041 4.597 4.556 -0.000 0.000 0.301 131 H C 2.120 177.465 175.328 0.028 0.000 1.082 131 H CA 1.250 57.321 56.048 0.038 0.000 1.342 131 H CB -0.227 29.633 29.762 0.163 0.000 1.389 131 H HN 0.159 nan 8.280 nan 0.000 0.511 132 L N 0.673 121.953 121.223 0.094 0.000 2.027 132 L HA -0.125 4.215 4.340 -0.001 0.000 0.206 132 L C 2.096 178.771 176.870 -0.326 0.000 1.074 132 L CA 1.564 56.229 54.840 -0.293 0.000 0.745 132 L CB -0.243 41.525 42.059 -0.486 0.000 0.898 132 L HN 0.057 nan 8.230 nan 0.000 0.433 133 R N -0.254 120.013 120.500 -0.388 0.000 2.081 133 R HA -0.152 4.188 4.340 -0.001 0.000 0.235 133 R C 2.404 178.578 176.300 -0.210 0.000 1.131 133 R CA 1.618 57.503 56.100 -0.359 0.000 0.960 133 R CB -0.797 29.203 30.300 -0.499 0.000 0.856 133 R HN 0.475 nan 8.270 nan 0.000 0.436 134 R N 0.420 120.820 120.500 -0.167 0.000 2.062 134 R HA -0.096 4.244 4.340 -0.001 0.000 0.231 134 R C 2.128 178.375 176.300 -0.088 0.000 1.136 134 R CA 1.335 57.370 56.100 -0.108 0.000 0.948 134 R CB -0.365 29.881 30.300 -0.090 0.000 0.845 134 R HN 0.059 nan 8.270 nan 0.000 0.430 135 I N 0.182 120.708 120.570 -0.075 0.000 2.614 135 I HA -0.004 4.166 4.170 -0.001 0.000 0.258 135 I C 1.430 177.497 176.117 -0.084 0.000 1.189 135 I CA 1.708 62.971 61.300 -0.061 0.000 1.462 135 I CB 0.024 38.018 38.000 -0.010 0.000 1.092 135 I HN 0.604 nan 8.210 nan 0.000 0.442 136 G N 0.849 109.573 108.800 -0.125 0.000 4.165 136 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.211 136 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.211 136 G C 0.596 175.386 174.900 -0.184 0.000 1.469 136 G CA 0.121 45.144 45.100 -0.129 0.000 0.964 136 G HN 0.660 nan 8.290 nan 0.000 0.613 137 R N -0.779 119.616 120.500 -0.175 0.000 2.710 137 R HA 0.714 5.054 4.340 -0.001 0.000 0.270 137 R C -1.324 174.921 176.300 -0.091 0.000 1.021 137 R CA -1.005 54.962 56.100 -0.222 0.000 0.889 137 R CB 0.768 30.999 30.300 -0.115 0.000 1.243 137 R HN 0.261 nan 8.270 nan 0.000 0.464 138 F N 0.975 120.863 119.950 -0.103 0.000 2.397 138 F HA 0.381 4.908 4.527 -0.000 0.000 0.331 138 F C 1.102 176.862 175.800 -0.066 0.000 1.090 138 F CA -1.200 56.693 58.000 -0.179 0.000 1.065 138 F CB 1.674 40.600 39.000 -0.122 0.000 1.184 138 F HN 0.729 nan 8.300 nan 0.000 0.499 139 S N 0.821 116.605 115.700 0.140 0.000 2.576 139 S HA 0.053 4.522 4.470 -0.001 0.000 0.272 139 S C 0.953 175.641 174.600 0.147 0.000 1.352 139 S CA -0.427 57.834 58.200 0.102 0.000 1.021 139 S CB 0.538 63.769 63.200 0.052 0.000 0.887 139 S HN 0.688 nan 8.310 nan 0.000 0.542 140 E N 1.586 121.853 120.200 0.112 0.000 2.085 140 E HA -0.115 4.235 4.350 -0.001 0.000 0.194 140 E C -0.760 175.865 176.600 0.042 0.000 0.994 140 E CA 1.507 58.003 56.400 0.159 0.000 0.801 140 E CB -1.352 28.458 29.700 0.184 0.000 0.743 140 E HN 0.619 nan 8.360 nan 0.000 0.453 141 P HA -0.153 nan 4.420 nan 0.000 0.218 141 P C 1.009 178.227 177.300 -0.138 0.000 1.149 141 P CA 1.241 64.243 63.100 -0.164 0.000 0.817 141 P CB 0.005 31.611 31.700 -0.156 0.000 0.785 142 H N -0.382 118.585 119.070 -0.171 0.000 2.299 142 H HA -0.040 4.516 4.556 -0.000 0.000 0.302 142 H C 1.963 177.188 175.328 -0.173 0.000 1.078 142 H CA 1.692 57.571 56.048 -0.282 0.000 1.323 142 H CB -0.433 29.183 29.762 -0.243 0.000 1.381 142 H HN -0.056 nan 8.280 nan 0.000 0.498 143 A N 1.108 124.126 122.820 0.330 0.000 1.917 143 A HA -0.263 4.057 4.320 -0.001 0.000 0.219 143 A C 2.370 180.182 177.584 0.381 0.000 1.182 143 A CA 1.931 54.248 52.037 0.466 0.000 0.633 143 A CB -0.778 18.491 19.000 0.448 0.000 0.819 143 A HN 0.550 nan 8.150 nan 0.000 0.448 144 R N -1.724 118.860 120.500 0.140 0.000 2.081 144 R HA -0.155 4.184 4.340 -0.001 0.000 0.235 144 R C 2.000 178.283 176.300 -0.027 0.000 1.131 144 R CA 1.785 57.784 56.100 -0.167 0.000 0.960 144 R CB -0.498 29.266 30.300 -0.893 0.000 0.856 144 R HN 0.484 nan 8.270 nan 0.000 0.436 145 F N 0.808 120.573 119.950 -0.308 0.000 2.065 145 F HA -0.283 4.243 4.527 -0.002 0.000 0.298 145 F C 1.558 177.180 175.800 -0.296 0.000 1.112 145 F CA 1.687 59.436 58.000 -0.418 0.000 1.212 145 F CB -0.524 38.054 39.000 -0.703 0.000 0.975 145 F HN 0.018 nan 8.300 nan 0.000 0.476 146 Y N 0.437 120.691 120.300 -0.077 0.000 2.200 146 Y HA -0.050 4.499 4.550 -0.001 0.000 0.290 146 Y C 2.657 178.526 175.900 -0.052 0.000 1.137 146 Y CA 0.708 58.722 58.100 -0.144 0.000 1.163 146 Y CB -1.689 36.832 38.460 0.101 0.000 0.988 146 Y HN 0.178 nan 8.280 nan 0.000 0.518 147 A N 0.219 123.226 122.820 0.312 0.000 1.902 147 A HA -0.132 4.188 4.320 -0.001 0.000 0.217 147 A C 2.524 180.315 177.584 0.345 0.000 1.181 147 A CA 1.940 54.223 52.037 0.410 0.000 0.623 147 A CB -1.224 18.181 19.000 0.676 0.000 0.818 147 A HN 0.391 nan 8.150 nan 0.000 0.443 148 A N -0.610 122.360 122.820 0.250 0.000 1.908 148 A HA -0.258 4.062 4.320 -0.001 0.000 0.218 148 A C 2.112 179.781 177.584 0.142 0.000 1.181 148 A CA 1.814 53.928 52.037 0.129 0.000 0.627 148 A CB -0.613 18.221 19.000 -0.277 0.000 0.818 148 A HN 0.673 nan 8.150 nan 0.000 0.445 149 Q N -0.712 118.996 119.800 -0.154 0.000 2.124 149 Q HA -0.115 4.225 4.340 -0.001 0.000 0.202 149 Q C 1.963 177.933 176.000 -0.050 0.000 0.977 149 Q CA 1.293 56.897 55.803 -0.331 0.000 0.850 149 Q CB -0.252 27.923 28.738 -0.938 0.000 0.901 149 Q HN 0.624 nan 8.270 nan 0.000 0.429 150 I N 0.053 120.576 120.570 -0.079 0.000 2.252 150 I HA -0.188 3.982 4.170 -0.001 0.000 0.245 150 I C 2.281 178.283 176.117 -0.190 0.000 1.102 150 I CA 0.976 62.132 61.300 -0.240 0.000 1.385 150 I CB -1.108 36.733 38.000 -0.266 0.000 1.064 150 I HN 0.061 nan 8.210 nan 0.000 0.414 151 V N 1.295 121.282 119.914 0.121 0.000 2.287 151 V HA -0.266 3.853 4.120 -0.001 0.000 0.248 151 V C 2.638 178.869 176.094 0.228 0.000 1.053 151 V CA 1.618 64.088 62.300 0.284 0.000 1.027 151 V CB -0.603 31.333 31.823 0.189 0.000 0.646 151 V HN 0.327 nan 8.190 nan 0.000 0.447 152 L N -0.441 120.940 121.223 0.262 0.000 2.093 152 L HA -0.154 4.185 4.340 -0.001 0.000 0.208 152 L C 2.596 179.612 176.870 0.242 0.000 1.085 152 L CA 1.822 56.865 54.840 0.338 0.000 0.755 152 L CB -0.974 41.455 42.059 0.617 0.000 0.904 152 L HN 0.364 nan 8.230 nan 0.000 0.435 153 T N -0.427 114.261 114.554 0.223 0.000 2.777 153 T HA -0.107 4.243 4.350 -0.001 0.000 0.266 153 T C 1.661 176.337 174.700 -0.040 0.000 1.040 153 T CA 1.119 63.227 62.100 0.013 0.000 1.141 153 T CB -0.178 68.746 68.868 0.093 0.000 0.868 153 T HN 0.066 nan 8.240 nan 0.000 0.444 154 F N 1.500 121.305 119.950 -0.241 0.000 2.206 154 F HA 0.128 4.655 4.527 -0.001 0.000 0.298 154 F C 2.429 177.937 175.800 -0.486 0.000 1.090 154 F CA 0.049 57.660 58.000 -0.649 0.000 1.323 154 F CB -0.995 37.398 39.000 -1.012 0.000 1.028 154 F HN 0.259 nan 8.300 nan 0.000 0.492 155 E N -0.467 119.808 120.200 0.125 0.000 2.049 155 E HA -0.328 4.022 4.350 -0.001 0.000 0.198 155 E C 2.288 178.905 176.600 0.029 0.000 1.007 155 E CA 1.784 58.270 56.400 0.143 0.000 0.809 155 E CB -0.520 29.254 29.700 0.124 0.000 0.749 155 E HN 0.424 nan 8.360 nan 0.000 0.450 156 Y N 1.022 121.186 120.300 -0.226 0.000 2.070 156 Y HA -0.243 4.307 4.550 -0.000 0.000 0.280 156 Y C 2.057 177.805 175.900 -0.254 0.000 1.148 156 Y CA 1.996 59.901 58.100 -0.325 0.000 1.125 156 Y CB -0.454 37.478 38.460 -0.880 0.000 0.975 156 Y HN 0.035 nan 8.280 nan 0.000 0.492 157 L N -0.652 120.437 121.223 -0.224 0.000 2.012 157 L HA -0.311 4.029 4.340 -0.001 0.000 0.210 157 L C 2.533 179.290 176.870 -0.189 0.000 1.073 157 L CA 1.692 56.392 54.840 -0.234 0.000 0.748 157 L CB -0.840 41.199 42.059 -0.033 0.000 0.891 157 L HN 0.357 nan 8.230 nan 0.000 0.431 158 H N -0.759 118.209 119.070 -0.169 0.000 2.457 158 H HA -0.092 4.464 4.556 -0.000 0.000 0.294 158 H C 2.586 177.815 175.328 -0.164 0.000 1.064 158 H CA 1.285 57.245 56.048 -0.148 0.000 1.330 158 H CB -0.433 29.300 29.762 -0.047 0.000 1.395 158 H HN 0.396 nan 8.280 nan 0.000 0.541 159 S N 0.177 115.838 115.700 -0.065 0.000 2.447 159 S HA -0.078 4.392 4.470 -0.001 0.000 0.233 159 S C 1.601 176.048 174.600 -0.255 0.000 1.006 159 S CA 0.639 58.757 58.200 -0.136 0.000 0.957 159 S CB -0.232 62.888 63.200 -0.133 0.000 0.773 159 S HN 0.097 nan 8.310 nan 0.000 0.507 160 L N 2.055 123.026 121.223 -0.420 0.000 2.629 160 L HA 0.304 4.643 4.340 -0.001 0.000 0.230 160 L C 0.164 176.773 176.870 -0.435 0.000 1.151 160 L CA 0.333 54.820 54.840 -0.588 0.000 0.924 160 L CB -1.180 40.210 42.059 -1.115 0.000 1.137 160 L HN 0.257 nan 8.230 nan 0.000 0.457 161 D N -0.667 119.575 120.400 -0.263 0.000 2.945 161 D HA -0.229 4.410 4.640 -0.001 0.000 0.225 161 D C 0.132 176.329 176.300 -0.172 0.000 1.158 161 D CA 0.579 54.465 54.000 -0.191 0.000 0.805 161 D CB -1.384 39.311 40.800 -0.175 0.000 1.098 161 D HN 0.275 nan 8.370 nan 0.000 0.426 162 L N 0.486 121.616 121.223 -0.155 0.000 2.325 162 L HA 0.542 4.882 4.340 -0.001 0.000 0.279 162 L C 0.845 177.733 176.870 0.029 0.000 1.054 162 L CA -0.601 54.206 54.840 -0.055 0.000 0.804 162 L CB 1.345 43.383 42.059 -0.035 0.000 1.200 162 L HN -0.112 nan 8.230 nan 0.000 0.436 163 I N 1.408 121.988 120.570 0.017 0.000 2.474 163 I HA 0.152 4.322 4.170 -0.001 0.000 0.294 163 I C -0.121 176.016 176.117 0.034 0.000 1.005 163 I CA -0.520 60.776 61.300 -0.007 0.000 1.113 163 I CB 2.187 40.153 38.000 -0.056 0.000 1.289 163 I HN 0.590 nan 8.210 nan 0.000 0.436 164 Y N 5.528 125.738 120.300 -0.150 0.000 2.266 164 Y HA 0.124 4.674 4.550 -0.000 0.000 0.294 164 Y C 1.415 177.266 175.900 -0.082 0.000 1.127 164 Y CA 0.908 58.898 58.100 -0.184 0.000 1.140 164 Y CB 0.278 38.637 38.460 -0.167 0.000 1.071 164 Y HN 0.550 nan 8.280 nan 0.000 0.525 165 R N -0.226 120.136 120.500 -0.231 0.000 3.954 165 R HA -0.219 4.121 4.340 -0.001 0.000 0.422 165 R C -0.658 175.521 176.300 -0.202 0.000 1.091 165 R CA 1.095 57.088 56.100 -0.179 0.000 1.168 165 R CB -2.132 28.102 30.300 -0.110 0.000 1.752 165 R HN 0.406 nan 8.270 nan 0.000 0.547 166 D N 0.216 120.344 120.400 -0.453 0.000 3.007 166 D HA 0.142 4.782 4.640 -0.001 0.000 0.363 166 D C -0.858 175.459 176.300 0.030 0.000 1.474 166 D CA -0.444 53.439 54.000 -0.195 0.000 0.767 166 D CB 0.374 41.065 40.800 -0.182 0.000 1.227 166 D HN 0.060 nan 8.370 nan 0.000 0.471 167 L N 2.256 123.640 121.223 0.269 0.000 2.513 167 L HA 0.268 4.607 4.340 -0.001 0.000 0.272 167 L C -0.058 176.702 176.870 -0.183 0.000 1.187 167 L CA 0.980 56.010 54.840 0.316 0.000 0.895 167 L CB -0.170 42.171 42.059 0.470 0.000 1.147 167 L HN 0.219 nan 8.230 nan 0.000 0.483 168 K N 2.791 123.074 120.400 -0.195 0.000 2.642 168 K HA 0.404 4.724 4.320 -0.001 0.000 0.290 168 K C -2.812 173.757 176.600 -0.052 0.000 1.006 168 K CA -1.423 54.588 56.287 -0.460 0.000 0.869 168 K CB 0.597 32.785 32.500 -0.521 0.000 1.499 168 K HN 0.027 nan 8.250 nan 0.000 0.403 169 P HA -0.136 nan 4.420 nan 0.000 0.219 169 P C 0.307 177.748 177.300 0.234 0.000 1.146 169 P CA 1.248 64.469 63.100 0.202 0.000 0.808 169 P CB 0.172 32.045 31.700 0.289 0.000 0.779 170 E N -0.842 119.458 120.200 0.167 0.000 2.153 170 E HA -0.119 4.231 4.350 -0.001 0.000 0.194 170 E C 1.174 177.834 176.600 0.100 0.000 0.988 170 E CA 0.905 57.343 56.400 0.063 0.000 0.811 170 E CB -0.627 28.994 29.700 -0.132 0.000 0.746 170 E HN 0.226 nan 8.360 nan 0.000 0.466 171 N N -0.147 118.616 118.700 0.104 0.000 2.268 171 N HA 0.109 4.849 4.740 -0.001 0.000 0.204 171 N C -0.735 174.866 175.510 0.153 0.000 1.124 171 N CA 0.220 53.358 53.050 0.148 0.000 0.838 171 N CB 0.498 39.101 38.487 0.194 0.000 0.994 171 N HN 0.102 nan 8.380 nan 0.000 0.489 172 L N 1.348 122.650 121.223 0.131 0.000 2.318 172 L HA 0.380 4.720 4.340 -0.001 0.000 0.277 172 L C -0.872 176.060 176.870 0.103 0.000 1.008 172 L CA -0.765 54.130 54.840 0.093 0.000 0.846 172 L CB 1.184 43.268 42.059 0.042 0.000 1.220 172 L HN -0.244 nan 8.230 nan 0.000 0.423 173 L N 4.262 125.558 121.223 0.122 0.000 2.357 173 L HA 0.469 4.809 4.340 -0.001 0.000 0.273 173 L C 0.139 177.056 176.870 0.078 0.000 1.080 173 L CA -0.335 54.587 54.840 0.137 0.000 0.803 173 L CB 1.485 43.663 42.059 0.198 0.000 1.174 173 L HN 0.312 nan 8.230 nan 0.000 0.443 174 I N 2.253 122.856 120.570 0.057 0.000 2.339 174 I HA 0.231 4.401 4.170 -0.001 0.000 0.290 174 I C -0.034 176.077 176.117 -0.011 0.000 0.994 174 I CA -0.899 60.391 61.300 -0.016 0.000 1.191 174 I CB 1.187 39.119 38.000 -0.112 0.000 1.343 174 I HN 0.590 nan 8.210 nan 0.000 0.458 175 D N 5.333 125.737 120.400 0.007 0.000 2.423 175 D HA 0.058 4.697 4.640 -0.001 0.000 0.255 175 D C 0.608 176.881 176.300 -0.045 0.000 1.174 175 D CA -0.368 53.633 54.000 0.002 0.000 1.008 175 D CB 0.836 41.660 40.800 0.039 0.000 1.101 175 D HN 0.196 nan 8.370 nan 0.000 0.516 176 Q N -0.926 118.840 119.800 -0.056 0.000 2.437 176 Q HA -0.067 4.273 4.340 -0.001 0.000 0.210 176 Q C 1.373 177.322 176.000 -0.087 0.000 0.972 176 Q CA 1.205 56.952 55.803 -0.094 0.000 0.903 176 Q CB -0.210 28.435 28.738 -0.156 0.000 0.967 176 Q HN 0.593 nan 8.270 nan 0.000 0.486 177 Q N -1.930 117.853 119.800 -0.027 0.000 2.360 177 Q HA 0.195 4.535 4.340 -0.001 0.000 0.202 177 Q C 0.661 176.724 176.000 0.105 0.000 0.915 177 Q CA 0.413 56.243 55.803 0.045 0.000 0.943 177 Q CB 0.565 29.349 28.738 0.075 0.000 1.064 177 Q HN 0.454 nan 8.270 nan 0.000 0.511 178 G N 0.104 108.888 108.800 -0.027 0.000 2.159 178 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.256 178 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.256 178 G C -0.350 174.554 174.900 0.007 0.000 0.977 178 G CA -0.127 44.858 45.100 -0.193 0.000 0.652 178 G HN 0.270 nan 8.290 nan 0.000 0.531 179 Y N -0.081 120.255 120.300 0.059 0.000 2.335 179 Y HA 0.662 5.212 4.550 0.000 0.000 0.323 179 Y C 1.407 177.313 175.900 0.009 0.000 1.224 179 Y CA -0.985 57.156 58.100 0.069 0.000 1.241 179 Y CB 0.713 39.207 38.460 0.057 0.000 1.235 179 Y HN 0.132 nan 8.280 nan 0.000 0.492 180 I N 2.334 122.936 120.570 0.054 0.000 2.575 180 I HA 0.128 4.298 4.170 -0.001 0.000 0.285 180 I C -0.389 175.815 176.117 0.144 0.000 1.085 180 I CA -0.059 61.251 61.300 0.017 0.000 1.403 180 I CB 0.586 38.525 38.000 -0.101 0.000 1.409 180 I HN 0.444 nan 8.210 nan 0.000 0.557 181 Q N 4.867 124.750 119.800 0.138 0.000 2.321 181 Q HA 0.420 4.760 4.340 -0.001 0.000 0.270 181 Q C -1.240 174.856 176.000 0.161 0.000 1.032 181 Q CA -0.787 55.123 55.803 0.179 0.000 0.784 181 Q CB 2.945 31.779 28.738 0.160 0.000 1.264 181 Q HN 0.381 nan 8.270 nan 0.000 0.448 182 V N 2.280 122.300 119.914 0.176 0.000 2.488 182 V HA 0.249 4.369 4.120 -0.001 0.000 0.277 182 V C 0.330 176.592 176.094 0.279 0.000 1.046 182 V CA 0.144 62.537 62.300 0.156 0.000 0.986 182 V CB 1.237 33.075 31.823 0.025 0.000 0.989 182 V HN 0.732 nan 8.190 nan 0.000 0.475 183 T N 3.252 117.977 114.554 0.285 0.000 2.932 183 T HA 0.454 4.803 4.350 -0.001 0.000 0.289 183 T C -0.688 174.255 174.700 0.406 0.000 1.039 183 T CA -0.236 62.064 62.100 0.334 0.000 1.024 183 T CB 0.991 70.007 68.868 0.247 0.000 1.090 183 T HN 0.960 nan 8.240 nan 0.000 0.496 184 D N 1.513 122.162 120.400 0.414 0.000 4.669 184 D HA -0.157 4.483 4.640 -0.001 0.000 0.240 184 D C -0.867 175.690 176.300 0.429 0.000 1.111 184 D CA 0.263 54.461 54.000 0.331 0.000 1.179 184 D CB -0.833 40.064 40.800 0.163 0.000 0.750 184 D HN 0.464 nan 8.370 nan 0.000 0.360 185 F N 1.477 121.534 119.950 0.178 0.000 2.750 185 F HA 0.345 4.871 4.527 -0.001 0.000 0.297 185 F C 2.114 177.941 175.800 0.046 0.000 1.138 185 F CA 0.273 58.386 58.000 0.189 0.000 1.346 185 F CB 0.640 39.789 39.000 0.249 0.000 0.965 185 F HN 0.399 nan 8.300 nan 0.000 0.514 186 G N -0.491 108.315 108.800 0.011 0.000 2.470 186 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.220 186 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.220 186 G C 1.095 175.825 174.900 -0.284 0.000 1.121 186 G CA 0.780 45.792 45.100 -0.147 0.000 0.766 186 G HN 0.286 nan 8.290 nan 0.000 0.553 187 F N 0.829 120.723 119.950 -0.093 0.000 2.661 187 F HA 0.589 5.116 4.527 -0.001 0.000 0.306 187 F C 1.349 177.052 175.800 -0.162 0.000 1.094 187 F CA -1.380 56.471 58.000 -0.248 0.000 1.254 187 F CB -0.092 38.741 39.000 -0.278 0.000 1.040 187 F HN 0.135 nan 8.300 nan 0.000 0.562 188 A N 1.365 124.230 122.820 0.076 0.000 2.462 188 A HA 0.460 4.779 4.320 -0.001 0.000 0.243 188 A C 0.273 177.989 177.584 0.220 0.000 1.076 188 A CA 0.000 52.111 52.037 0.123 0.000 0.773 188 A CB 0.324 19.470 19.000 0.243 0.000 1.010 188 A HN 0.292 nan 8.150 nan 0.000 0.493 189 K N 1.208 121.717 120.400 0.182 0.000 2.525 189 K HA 0.392 4.711 4.320 -0.001 0.000 0.254 189 K C -0.933 175.737 176.600 0.117 0.000 0.934 189 K CA -0.612 55.789 56.287 0.190 0.000 0.802 189 K CB 1.618 34.212 32.500 0.156 0.000 1.295 189 K HN 0.771 nan 8.250 nan 0.000 0.433 190 R N 3.323 123.896 120.500 0.123 0.000 2.198 190 R HA 0.401 4.740 4.340 -0.001 0.000 0.339 190 R C -1.286 175.012 176.300 -0.002 0.000 1.020 190 R CA -0.421 55.659 56.100 -0.033 0.000 0.864 190 R CB 0.664 30.796 30.300 -0.279 0.000 1.105 190 R HN 0.353 nan 8.270 nan 0.000 0.463 191 V N 2.632 122.515 119.914 -0.053 0.000 2.711 191 V HA 0.367 4.486 4.120 -0.001 0.000 0.304 191 V C -0.724 175.315 176.094 -0.092 0.000 1.097 191 V CA -1.197 61.069 62.300 -0.056 0.000 0.906 191 V CB 1.823 33.588 31.823 -0.097 0.000 1.015 191 V HN 0.667 nan 8.190 nan 0.000 0.427 192 K N 2.912 123.269 120.400 -0.071 0.000 2.201 192 K HA 0.712 5.031 4.320 -0.001 0.000 0.278 192 K C 0.810 177.354 176.600 -0.093 0.000 1.027 192 K CA 0.439 56.678 56.287 -0.079 0.000 0.909 192 K CB 1.601 34.071 32.500 -0.051 0.000 1.062 192 K HN 1.375 nan 8.250 nan 0.000 0.465 193 G N 2.510 111.241 108.800 -0.116 0.000 2.488 193 G HA2 -0.287 3.673 3.960 -0.001 0.000 0.237 193 G HA3 -0.287 3.673 3.960 -0.001 0.000 0.237 193 G C -0.712 174.039 174.900 -0.248 0.000 1.209 193 G CA -0.245 44.769 45.100 -0.143 0.000 0.929 193 G HN 0.747 nan 8.290 nan 0.000 0.578 194 R N -0.236 120.047 120.500 -0.361 0.000 2.720 194 R HA 0.808 5.148 4.340 -0.001 0.000 0.272 194 R C -0.575 175.104 176.300 -1.036 0.000 0.991 194 R CA 0.189 55.893 56.100 -0.659 0.000 1.010 194 R CB 1.992 31.891 30.300 -0.668 0.000 1.141 194 R HN 0.952 nan 8.270 nan 0.000 0.494 195 T N 0.247 114.020 114.554 -1.303 0.000 2.816 195 T HA 0.602 4.951 4.350 -0.001 0.000 0.299 195 T C -1.514 172.370 174.700 -1.360 0.000 1.230 195 T CA -0.650 60.745 62.100 -1.175 0.000 1.007 195 T CB 1.132 69.657 68.868 -0.572 0.000 1.289 195 T HN 0.598 nan 8.240 nan 0.000 0.508 199 C N 1.526 120.664 119.300 -0.270 0.000 3.285 199 C HA 1.042 5.502 4.460 -0.001 0.000 0.325 199 C C 0.300 174.976 174.990 -0.522 0.000 1.304 199 C CA 0.271 58.929 59.018 -0.600 0.000 1.319 199 C CB 1.095 28.090 27.740 -1.241 0.000 1.640 199 C HN 1.638 nan 8.230 nan 0.000 0.477 200 G N 0.842 109.345 108.800 -0.495 0.000 2.270 200 G HA2 0.463 4.423 3.960 -0.001 0.000 0.268 200 G HA3 0.463 4.423 3.960 -0.001 0.000 0.268 200 G C -0.985 173.944 174.900 0.048 0.000 1.312 200 G CA 0.019 45.038 45.100 -0.135 0.000 1.050 200 G HN 1.354 nan 8.290 nan 0.000 0.474 201 T N 2.370 117.000 114.554 0.126 0.000 2.841 201 T HA 0.603 4.953 4.350 -0.001 0.000 0.283 201 T C -1.574 173.282 174.700 0.260 0.000 1.000 201 T CA -0.732 61.478 62.100 0.184 0.000 0.977 201 T CB 2.453 71.430 68.868 0.183 0.000 0.979 201 T HN 0.254 nan 8.240 nan 0.000 0.446 202 P HA -0.169 nan 4.420 nan 0.000 0.217 202 P C 1.196 178.687 177.300 0.318 0.000 1.162 202 P CA 1.265 64.567 63.100 0.335 0.000 0.901 202 P CB 0.236 32.030 31.700 0.157 0.000 0.793 203 E N -2.507 117.871 120.200 0.298 0.000 2.267 203 E HA -0.176 4.173 4.350 -0.001 0.000 0.197 203 E C 1.339 178.050 176.600 0.186 0.000 0.998 203 E CA 1.117 57.673 56.400 0.260 0.000 0.830 203 E CB -0.644 29.212 29.700 0.259 0.000 0.751 203 E HN 0.472 nan 8.360 nan 0.000 0.491 204 Y N -0.610 119.862 120.300 0.285 0.000 2.444 204 Y HA 0.241 4.790 4.550 -0.001 0.000 0.249 204 Y C 0.222 176.302 175.900 0.299 0.000 1.134 204 Y CA -0.331 57.964 58.100 0.325 0.000 1.261 204 Y CB 0.457 39.069 38.460 0.254 0.000 1.143 204 Y HN -0.121 nan 8.280 nan 0.000 0.523 205 L N 1.224 122.593 121.223 0.244 0.000 2.462 205 L HA 0.202 4.542 4.340 -0.001 0.000 0.272 205 L C 0.756 177.443 176.870 -0.305 0.000 1.166 205 L CA -0.496 54.328 54.840 -0.027 0.000 0.880 205 L CB 0.228 42.227 42.059 -0.100 0.000 1.142 205 L HN 0.097 nan 8.230 nan 0.000 0.473 206 A N 6.280 128.734 122.820 -0.609 0.000 2.386 206 A HA 0.335 4.654 4.320 -0.001 0.000 0.248 206 A C -1.428 175.614 177.584 -0.903 0.000 1.082 206 A CA -1.154 50.106 52.037 -1.295 0.000 0.789 206 A CB 0.049 18.534 19.000 -0.858 0.000 1.025 206 A HN 0.602 nan 8.150 nan 0.000 0.490 207 P HA -0.209 nan 4.420 nan 0.000 0.216 207 P C 1.238 178.300 177.300 -0.397 0.000 1.150 207 P CA 1.708 64.463 63.100 -0.576 0.000 0.837 207 P CB 0.016 31.421 31.700 -0.492 0.000 0.786 208 E N 0.126 120.105 120.200 -0.368 0.000 2.204 208 E HA -0.134 4.216 4.350 -0.001 0.000 0.194 208 E C 1.957 178.423 176.600 -0.225 0.000 0.989 208 E CA 1.039 57.305 56.400 -0.223 0.000 0.824 208 E CB -1.072 28.540 29.700 -0.146 0.000 0.756 208 E HN 0.292 nan 8.360 nan 0.000 0.477 209 I N 1.002 121.337 120.570 -0.391 0.000 2.233 209 I HA -0.192 3.977 4.170 -0.001 0.000 0.243 209 I C 2.671 178.605 176.117 -0.305 0.000 1.093 209 I CA 0.813 61.870 61.300 -0.405 0.000 1.380 209 I CB -0.263 37.377 38.000 -0.601 0.000 1.067 209 I HN -0.013 nan 8.210 nan 0.000 0.413 210 I N 0.720 121.064 120.570 -0.377 0.000 2.264 210 I HA -0.285 3.885 4.170 -0.001 0.000 0.248 210 I C 1.904 177.866 176.117 -0.259 0.000 1.111 210 I CA 1.549 62.604 61.300 -0.408 0.000 1.382 210 I CB -0.155 37.576 38.000 -0.448 0.000 1.060 210 I HN 0.216 nan 8.210 nan 0.000 0.418 211 L N 0.012 121.118 121.223 -0.195 0.000 2.629 211 L HA 0.141 4.481 4.340 -0.001 0.000 0.230 211 L C 0.643 177.477 176.870 -0.060 0.000 1.151 211 L CA -0.091 54.678 54.840 -0.118 0.000 0.924 211 L CB -0.155 41.839 42.059 -0.108 0.000 1.137 211 L HN 0.149 nan 8.230 nan 0.000 0.457 212 S N 0.089 115.761 115.700 -0.047 0.000 3.682 212 S HA -0.176 4.294 4.470 -0.001 0.000 0.354 212 S C 0.290 174.950 174.600 0.101 0.000 1.034 212 S CA 0.893 59.114 58.200 0.036 0.000 1.084 212 S CB -1.361 61.852 63.200 0.023 0.000 0.903 212 S HN 0.481 nan 8.310 nan 0.000 0.470 213 K N 0.671 121.126 120.400 0.092 0.000 2.090 213 K HA 0.539 4.858 4.320 -0.001 0.000 0.249 213 K C 1.024 177.710 176.600 0.143 0.000 0.995 213 K CA -0.262 56.097 56.287 0.120 0.000 0.914 213 K CB 0.682 33.208 32.500 0.043 0.000 1.057 213 K HN 0.273 nan 8.250 nan 0.000 0.462 214 G N 1.132 109.966 108.800 0.055 0.000 2.441 214 G HA2 0.245 4.204 3.960 -0.001 0.000 0.243 214 G HA3 0.245 4.204 3.960 -0.001 0.000 0.243 214 G C -0.824 173.898 174.900 -0.296 0.000 1.281 214 G CA 0.074 44.879 45.100 -0.491 0.000 0.854 214 G HN 0.589 nan 8.290 nan 0.000 0.560 215 Y N 0.369 120.403 120.300 -0.443 0.000 2.669 215 Y HA 0.762 5.311 4.550 -0.001 0.000 0.335 215 Y C -0.286 175.437 175.900 -0.294 0.000 1.116 215 Y CA -1.548 56.380 58.100 -0.287 0.000 1.081 215 Y CB 1.459 39.784 38.460 -0.224 0.000 1.297 215 Y HN 0.645 nan 8.280 nan 0.000 0.484 216 N N -0.782 117.933 118.700 0.024 0.000 3.439 216 N HA 0.196 4.936 4.740 -0.001 0.000 0.343 216 N C 0.068 175.560 175.510 -0.030 0.000 1.597 216 N CA -0.622 52.376 53.050 -0.086 0.000 0.733 216 N CB 0.415 38.828 38.487 -0.123 0.000 1.973 216 N HN 0.771 nan 8.380 nan 0.000 0.646 217 K N -1.179 119.119 120.400 -0.170 0.000 2.360 217 K HA 0.017 4.337 4.320 -0.001 0.000 0.201 217 K C 1.327 177.807 176.600 -0.200 0.000 1.046 217 K CA 1.224 57.296 56.287 -0.359 0.000 0.945 217 K CB -0.524 31.502 32.500 -0.790 0.000 0.750 217 K HN 0.481 nan 8.250 nan 0.000 0.464 218 A N 2.234 125.078 122.820 0.040 0.000 2.084 218 A HA -0.138 4.182 4.320 -0.001 0.000 0.221 218 A C 2.396 180.099 177.584 0.199 0.000 1.161 218 A CA 1.788 53.967 52.037 0.237 0.000 0.653 218 A CB -0.837 18.282 19.000 0.199 0.000 0.802 218 A HN 0.365 nan 8.150 nan 0.000 0.457 219 V N -2.270 117.674 119.914 0.051 0.000 2.515 219 V HA -0.200 3.919 4.120 -0.001 0.000 0.250 219 V C 1.740 177.883 176.094 0.082 0.000 1.058 219 V CA 2.382 64.688 62.300 0.011 0.000 1.064 219 V CB -0.776 30.920 31.823 -0.212 0.000 0.675 219 V HN 0.377 nan 8.190 nan 0.000 0.461 220 D N -0.127 120.214 120.400 -0.098 0.000 2.144 220 D HA -0.110 4.529 4.640 -0.001 0.000 0.200 220 D C 1.819 178.119 176.300 0.000 0.000 0.978 220 D CA 1.733 55.566 54.000 -0.278 0.000 0.833 220 D CB -0.327 39.881 40.800 -0.986 0.000 0.961 220 D HN 0.733 nan 8.370 nan 0.000 0.470 221 W N 0.397 121.857 121.300 0.267 0.000 2.388 221 W HA -0.082 4.577 4.660 -0.001 0.000 0.294 221 W C 2.378 179.107 176.519 0.350 0.000 1.212 221 W CA -0.229 57.327 57.345 0.351 0.000 1.271 221 W CB -0.417 29.218 29.460 0.293 0.000 1.126 221 W HN 0.062 nan 8.180 nan 0.000 0.535 222 W N 1.533 123.054 121.300 0.368 0.000 2.335 222 W HA -0.256 4.404 4.660 -0.001 0.000 0.311 222 W C 2.054 178.740 176.519 0.279 0.000 1.213 222 W CA 2.605 60.107 57.345 0.262 0.000 1.274 222 W CB -0.939 28.615 29.460 0.156 0.000 1.148 222 W HN -0.083 nan 8.180 nan 0.000 0.498 223 A N 0.949 124.120 122.820 0.586 0.000 1.933 223 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 223 A C 2.010 179.901 177.584 0.512 0.000 1.175 223 A CA 1.767 54.156 52.037 0.587 0.000 0.628 223 A CB -1.194 18.146 19.000 0.567 0.000 0.814 223 A HN 0.355 nan 8.150 nan 0.000 0.444 224 L N 0.240 121.769 121.223 0.509 0.000 2.042 224 L HA -0.082 4.257 4.340 -0.001 0.000 0.210 224 L C 2.365 179.420 176.870 0.308 0.000 1.076 224 L CA 2.354 57.469 54.840 0.459 0.000 0.749 224 L CB -0.995 41.421 42.059 0.595 0.000 0.893 224 L HN 0.301 nan 8.230 nan 0.000 0.432 225 G N -1.058 107.855 108.800 0.189 0.000 2.440 225 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.218 225 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.218 225 G C 1.506 176.395 174.900 -0.018 0.000 1.154 225 G CA 1.180 46.283 45.100 0.006 0.000 0.767 225 G HN 0.356 nan 8.290 nan 0.000 0.552 226 V N 0.631 120.508 119.914 -0.063 0.000 2.343 226 V HA -0.127 3.992 4.120 -0.001 0.000 0.247 226 V C 2.665 178.801 176.094 0.069 0.000 1.051 226 V CA 1.647 63.855 62.300 -0.154 0.000 1.036 226 V CB -0.492 31.071 31.823 -0.434 0.000 0.654 226 V HN 0.351 nan 8.190 nan 0.000 0.451 227 L N -0.142 121.287 121.223 0.343 0.000 2.027 227 L HA -0.100 4.240 4.340 -0.001 0.000 0.206 227 L C 2.192 179.231 176.870 0.283 0.000 1.074 227 L CA 1.855 56.961 54.840 0.443 0.000 0.745 227 L CB -0.404 41.920 42.059 0.441 0.000 0.898 227 L HN 0.195 nan 8.230 nan 0.000 0.433 228 I N -1.673 119.026 120.570 0.216 0.000 2.179 228 I HA -0.339 3.831 4.170 -0.001 0.000 0.242 228 I C 2.371 178.520 176.117 0.053 0.000 1.088 228 I CA 1.572 62.939 61.300 0.111 0.000 1.357 228 I CB -0.512 37.469 38.000 -0.032 0.000 1.051 228 I HN 0.334 nan 8.210 nan 0.000 0.409 229 Y N 1.673 121.957 120.300 -0.026 0.000 2.081 229 Y HA -0.346 4.204 4.550 -0.001 0.000 0.280 229 Y C 2.613 178.545 175.900 0.054 0.000 1.163 229 Y CA 2.244 60.385 58.100 0.068 0.000 1.135 229 Y CB -0.343 38.142 38.460 0.042 0.000 0.970 229 Y HN 0.185 nan 8.280 nan 0.000 0.498 230 E N -0.568 119.814 120.200 0.304 0.000 2.106 230 E HA -0.219 4.130 4.350 -0.001 0.000 0.192 230 E C 2.203 178.814 176.600 0.019 0.000 0.984 230 E CA 1.384 57.892 56.400 0.180 0.000 0.806 230 E CB -0.186 29.643 29.700 0.215 0.000 0.750 230 E HN 0.546 nan 8.360 nan 0.000 0.458 231 M N -0.082 119.550 119.600 0.053 0.000 2.117 231 M HA -0.129 4.351 4.480 -0.001 0.000 0.262 231 M C 2.348 178.613 176.300 -0.058 0.000 1.065 231 M CA 1.552 56.828 55.300 -0.039 0.000 1.114 231 M CB -0.045 32.715 32.600 0.266 0.000 1.361 231 M HN 0.182 nan 8.290 nan 0.000 0.408 232 A N -0.464 122.345 122.820 -0.018 0.000 2.021 232 A HA 0.241 4.561 4.320 -0.001 0.000 0.216 232 A C 2.179 179.857 177.584 0.157 0.000 1.163 232 A CA 1.301 53.319 52.037 -0.033 0.000 0.676 232 A CB -0.437 18.292 19.000 -0.453 0.000 0.818 232 A HN 0.460 nan 8.150 nan 0.000 0.453 233 A N -2.078 120.758 122.820 0.028 0.000 2.044 233 A HA 0.423 4.742 4.320 -0.001 0.000 0.213 233 A C 1.954 179.313 177.584 -0.374 0.000 1.169 233 A CA 1.310 53.196 52.037 -0.251 0.000 0.724 233 A CB -0.548 17.877 19.000 -0.959 0.000 0.840 233 A HN 1.733 nan 8.150 nan 0.000 0.463 234 G N -2.189 106.441 108.800 -0.283 0.000 2.199 234 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.254 234 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.254 234 G C 0.100 174.943 174.900 -0.096 0.000 0.982 234 G CA 0.868 45.843 45.100 -0.208 0.000 0.632 234 G HN 1.562 nan 8.290 nan 0.000 0.529 235 Y N -1.938 118.362 120.300 0.000 0.000 2.588 235 Y HA 0.810 5.360 4.550 -0.000 0.000 0.343 235 Y C -2.940 173.056 175.900 0.159 0.000 1.065 235 Y CA -3.268 54.812 58.100 -0.033 0.000 1.038 235 Y CB 0.486 38.828 38.460 -0.197 0.000 1.297 235 Y HN 0.057 nan 8.280 nan 0.000 0.467 236 P HA 0.223 nan 4.420 nan 0.000 0.276 236 P C -2.186 175.116 177.300 0.003 0.000 1.252 236 P CA -1.809 61.384 63.100 0.155 0.000 0.802 236 P CB 0.872 32.646 31.700 0.122 0.000 1.035 237 P HA -0.014 nan 4.420 nan 0.000 0.223 237 P C -0.441 176.217 177.300 -1.069 0.000 1.151 237 P CA 1.380 63.568 63.100 -1.520 0.000 0.787 237 P CB 0.056 30.484 31.700 -2.119 0.000 0.788 238 F N 1.117 120.998 119.950 -0.116 0.000 2.577 238 F HA 0.428 4.955 4.527 -0.001 0.000 0.344 238 F C -0.124 175.724 175.800 0.081 0.000 1.145 238 F CA -1.391 56.571 58.000 -0.064 0.000 0.996 238 F CB 0.849 39.829 39.000 -0.033 0.000 1.248 238 F HN -0.216 nan 8.300 nan 0.000 0.447 239 F N 0.906 120.901 119.950 0.075 0.000 2.599 239 F HA 1.027 5.553 4.527 -0.001 0.000 0.311 239 F C -0.773 175.031 175.800 0.008 0.000 1.076 239 F CA -1.368 56.657 58.000 0.043 0.000 0.937 239 F CB 1.571 40.592 39.000 0.035 0.000 1.282 239 F HN 0.640 nan 8.300 nan 0.000 0.460 240 A N 1.676 124.614 122.820 0.197 0.000 2.467 240 A HA 0.446 4.765 4.320 -0.001 0.000 0.301 240 A C -0.619 177.027 177.584 0.104 0.000 1.126 240 A CA -0.495 51.583 52.037 0.068 0.000 0.632 240 A CB 0.524 19.499 19.000 -0.041 0.000 1.331 240 A HN 0.722 nan 8.150 nan 0.000 0.482 241 D N 0.002 120.431 120.400 0.048 0.000 2.289 241 D HA 0.086 4.725 4.640 -0.001 0.000 0.207 241 D C -0.226 176.082 176.300 0.013 0.000 0.966 241 D CA 1.199 55.224 54.000 0.042 0.000 0.868 241 D CB 0.397 41.215 40.800 0.029 0.000 0.943 241 D HN 0.347 nan 8.370 nan 0.000 0.514 242 Q N -0.634 119.152 119.800 -0.023 0.000 2.372 242 Q HA 0.270 4.609 4.340 -0.001 0.000 0.273 242 Q C -1.934 173.979 176.000 -0.146 0.000 1.078 242 Q CA -1.896 53.872 55.803 -0.059 0.000 0.806 242 Q CB 2.165 30.873 28.738 -0.051 0.000 1.332 242 Q HN -0.189 nan 8.270 nan 0.000 0.435 243 P HA -0.141 nan 4.420 nan 0.000 0.216 243 P C 1.145 177.948 177.300 -0.828 0.000 1.153 243 P CA 1.338 64.123 63.100 -0.525 0.000 0.858 243 P CB 0.247 31.726 31.700 -0.368 0.000 0.789 244 I N -0.906 119.429 120.570 -0.391 0.000 2.208 244 I HA -0.306 3.864 4.170 -0.001 0.000 0.245 244 I C 2.432 178.447 176.117 -0.170 0.000 1.097 244 I CA 1.652 62.835 61.300 -0.194 0.000 1.363 244 I CB -0.699 37.285 38.000 -0.026 0.000 1.051 244 I HN 0.001 nan 8.210 nan 0.000 0.413 245 Q N 0.277 119.981 119.800 -0.159 0.000 2.167 245 Q HA -0.139 4.201 4.340 -0.001 0.000 0.202 245 Q C 2.331 178.258 176.000 -0.121 0.000 0.970 245 Q CA 1.333 57.071 55.803 -0.109 0.000 0.855 245 Q CB -0.096 28.591 28.738 -0.084 0.000 0.911 245 Q HN 0.550 nan 8.270 nan 0.000 0.438 246 I N -0.223 120.232 120.570 -0.192 0.000 2.179 246 I HA -0.280 3.889 4.170 -0.001 0.000 0.242 246 I C 1.709 177.779 176.117 -0.078 0.000 1.088 246 I CA 1.075 62.298 61.300 -0.127 0.000 1.357 246 I CB -0.303 37.609 38.000 -0.147 0.000 1.051 246 I HN 0.187 nan 8.210 nan 0.000 0.409 247 Y N 1.384 121.647 120.300 -0.061 0.000 2.207 247 Y HA -0.211 4.338 4.550 -0.001 0.000 0.287 247 Y C 2.515 178.337 175.900 -0.130 0.000 1.156 247 Y CA 0.750 58.784 58.100 -0.111 0.000 1.182 247 Y CB -1.166 37.242 38.460 -0.086 0.000 0.979 247 Y HN 0.292 nan 8.280 nan 0.000 0.521 248 E N 0.293 120.515 120.200 0.037 0.000 2.106 248 E HA -0.178 4.171 4.350 -0.001 0.000 0.192 248 E C 2.019 178.588 176.600 -0.051 0.000 0.984 248 E CA 1.122 57.515 56.400 -0.012 0.000 0.806 248 E CB -0.198 29.491 29.700 -0.018 0.000 0.750 248 E HN 0.495 nan 8.360 nan 0.000 0.458 249 K N 0.748 121.111 120.400 -0.062 0.000 2.026 249 K HA -0.102 4.217 4.320 -0.001 0.000 0.208 249 K C 2.232 178.685 176.600 -0.245 0.000 1.048 249 K CA 1.031 57.281 56.287 -0.060 0.000 0.929 249 K CB -0.159 32.366 32.500 0.042 0.000 0.713 249 K HN 0.089 nan 8.250 nan 0.000 0.439 250 I N 1.174 121.458 120.570 -0.478 0.000 2.163 250 I HA -0.263 3.907 4.170 -0.001 0.000 0.243 250 I C 2.252 178.136 176.117 -0.388 0.000 1.085 250 I CA 1.321 62.144 61.300 -0.796 0.000 1.347 250 I CB -0.400 37.279 38.000 -0.534 0.000 1.044 250 I HN 0.049 nan 8.210 nan 0.000 0.408 251 V N -1.817 117.959 119.914 -0.230 0.000 3.461 251 V HA -0.055 4.064 4.120 -0.001 0.000 0.267 251 V C 2.396 178.438 176.094 -0.086 0.000 1.186 251 V CA 1.166 63.374 62.300 -0.154 0.000 1.154 251 V CB -0.618 31.129 31.823 -0.126 0.000 0.802 251 V HN 0.503 nan 8.190 nan 0.000 0.474 252 S N 1.116 116.773 115.700 -0.072 0.000 2.400 252 S HA 0.084 4.554 4.470 -0.001 0.000 0.232 252 S C 2.001 176.603 174.600 0.003 0.000 1.025 252 S CA 1.680 59.864 58.200 -0.027 0.000 0.993 252 S CB -0.679 62.511 63.200 -0.016 0.000 0.808 252 S HN 1.928 nan 8.310 nan 0.000 0.478 253 G N 0.599 109.415 108.800 0.027 0.000 2.175 253 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.244 253 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.244 253 G C -0.115 174.838 174.900 0.089 0.000 0.982 253 G CA 0.275 45.417 45.100 0.070 0.000 0.641 253 G HN 0.649 nan 8.290 nan 0.000 0.527 254 K N 0.173 120.626 120.400 0.089 0.000 2.221 254 K HA 0.707 5.026 4.320 -0.001 0.000 0.258 254 K C -0.583 176.067 176.600 0.083 0.000 0.944 254 K CA -0.760 55.562 56.287 0.057 0.000 0.823 254 K CB 3.062 35.573 32.500 0.018 0.000 1.113 254 K HN 0.121 nan 8.250 nan 0.000 0.431 255 V N 2.329 122.196 119.914 -0.078 0.000 2.789 255 V HA 0.461 4.580 4.120 -0.001 0.000 0.311 255 V C -0.472 175.318 176.094 -0.507 0.000 1.073 255 V CA -1.081 61.020 62.300 -0.331 0.000 0.921 255 V CB 2.095 33.624 31.823 -0.489 0.000 1.009 255 V HN 0.691 nan 8.190 nan 0.000 0.426 256 R N 2.306 122.494 120.500 -0.520 0.000 2.445 256 R HA 0.668 5.008 4.340 -0.001 0.000 0.308 256 R C -1.627 174.363 176.300 -0.518 0.000 0.961 256 R CA -0.422 55.418 56.100 -0.433 0.000 0.862 256 R CB 1.858 32.038 30.300 -0.200 0.000 1.144 256 R HN 0.565 nan 8.270 nan 0.000 0.447 257 F N 2.606 122.487 119.950 -0.114 0.000 2.422 257 F HA 0.387 4.914 4.527 -0.001 0.000 0.333 257 F C -1.515 173.977 175.800 -0.512 0.000 1.095 257 F CA -2.789 54.970 58.000 -0.402 0.000 1.038 257 F CB 0.409 39.200 39.000 -0.349 0.000 1.156 257 F HN 0.278 nan 8.300 nan 0.000 0.483 258 P HA -0.021 nan 4.420 nan 0.000 0.266 258 P C 0.624 177.703 177.300 -0.368 0.000 1.186 258 P CA 0.226 62.994 63.100 -0.553 0.000 0.767 258 P CB 0.501 31.608 31.700 -0.988 0.000 0.820 259 S N 0.996 116.622 115.700 -0.123 0.000 2.447 259 S HA -0.207 4.263 4.470 -0.001 0.000 0.233 259 S C 1.539 176.160 174.600 0.035 0.000 1.006 259 S CA 1.224 59.411 58.200 -0.022 0.000 0.957 259 S CB -1.271 61.946 63.200 0.029 0.000 0.773 259 S HN 0.729 nan 8.310 nan 0.000 0.507 260 H N -0.580 118.517 119.070 0.045 0.000 2.547 260 H HA 0.316 4.871 4.556 -0.001 0.000 0.272 260 H C -0.032 175.425 175.328 0.214 0.000 0.989 260 H CA -0.215 55.894 56.048 0.103 0.000 1.214 260 H CB -0.583 29.232 29.762 0.089 0.000 1.389 260 H HN 0.265 nan 8.280 nan 0.000 0.577 261 F N 3.020 122.731 119.950 -0.399 0.000 2.538 261 F HA 0.089 4.616 4.527 -0.000 0.000 0.371 261 F C 1.033 176.733 175.800 -0.166 0.000 1.087 261 F CA -0.714 57.102 58.000 -0.308 0.000 1.250 261 F CB 0.255 39.008 39.000 -0.412 0.000 1.110 261 F HN 0.313 nan 8.300 nan 0.000 0.570 262 S N 1.155 116.861 115.700 0.009 0.000 2.573 262 S HA 0.048 4.517 4.470 -0.001 0.000 0.277 262 S C 1.370 175.940 174.600 -0.050 0.000 1.346 262 S CA -0.162 58.042 58.200 0.006 0.000 1.034 262 S CB 0.920 64.152 63.200 0.054 0.000 0.879 262 S HN 0.739 nan 8.310 nan 0.000 0.528 263 S N 0.949 116.636 115.700 -0.022 0.000 2.399 263 S HA -0.171 4.299 4.470 -0.001 0.000 0.231 263 S C 1.103 175.675 174.600 -0.047 0.000 1.022 263 S CA 1.369 59.542 58.200 -0.044 0.000 0.983 263 S CB -0.758 62.434 63.200 -0.013 0.000 0.803 263 S HN 0.767 nan 8.310 nan 0.000 0.480 264 D N 1.147 121.558 120.400 0.020 0.000 2.144 264 D HA 0.012 4.651 4.640 -0.001 0.000 0.200 264 D C 1.875 178.163 176.300 -0.021 0.000 0.978 264 D CA 0.826 54.896 54.000 0.117 0.000 0.833 264 D CB -0.479 40.469 40.800 0.247 0.000 0.961 264 D HN 0.398 nan 8.370 nan 0.000 0.470 265 L N 1.420 122.472 121.223 -0.284 0.000 2.017 265 L HA -0.125 4.214 4.340 -0.001 0.000 0.208 265 L C 1.858 178.309 176.870 -0.698 0.000 1.073 265 L CA 1.785 56.099 54.840 -0.876 0.000 0.745 265 L CB -0.331 41.135 42.059 -0.989 0.000 0.894 265 L HN -0.152 nan 8.230 nan 0.000 0.432 266 K N -0.617 119.445 120.400 -0.562 0.000 2.097 266 K HA -0.220 4.100 4.320 -0.001 0.000 0.206 266 K C 1.844 178.123 176.600 -0.536 0.000 1.049 266 K CA 1.685 57.480 56.287 -0.821 0.000 0.933 266 K CB -0.308 31.740 32.500 -0.754 0.000 0.717 266 K HN 0.474 nan 8.250 nan 0.000 0.442 267 D N 1.128 121.360 120.400 -0.279 0.000 2.097 267 D HA -0.146 4.494 4.640 -0.001 0.000 0.197 267 D C 1.903 178.069 176.300 -0.224 0.000 0.984 267 D CA 0.624 54.549 54.000 -0.126 0.000 0.826 267 D CB 0.061 40.902 40.800 0.068 0.000 0.973 267 D HN 0.012 nan 8.370 nan 0.000 0.460 268 L N 0.349 121.332 121.223 -0.400 0.000 1.997 268 L HA -0.221 4.118 4.340 -0.001 0.000 0.216 268 L C 2.322 178.916 176.870 -0.461 0.000 1.074 268 L CA 1.487 55.907 54.840 -0.701 0.000 0.763 268 L CB -0.462 41.122 42.059 -0.792 0.000 0.890 268 L HN 0.297 nan 8.230 nan 0.000 0.434 269 L N -0.881 120.103 121.223 -0.398 0.000 2.093 269 L HA -0.223 4.117 4.340 -0.001 0.000 0.208 269 L C 2.754 179.570 176.870 -0.091 0.000 1.085 269 L CA 1.037 55.756 54.840 -0.202 0.000 0.755 269 L CB -0.515 41.497 42.059 -0.077 0.000 0.904 269 L HN 0.270 nan 8.230 nan 0.000 0.435 270 R N 0.193 120.636 120.500 -0.095 0.000 2.120 270 R HA -0.139 4.201 4.340 -0.001 0.000 0.234 270 R C 1.785 178.014 176.300 -0.119 0.000 1.123 270 R CA 1.623 57.717 56.100 -0.010 0.000 0.975 270 R CB -0.250 30.054 30.300 0.007 0.000 0.866 270 R HN 0.490 nan 8.270 nan 0.000 0.446 271 N N -0.376 118.136 118.700 -0.314 0.000 2.415 271 N HA 0.013 4.753 4.740 -0.001 0.000 0.176 271 N C 1.418 176.771 175.510 -0.261 0.000 1.042 271 N CA 0.342 53.096 53.050 -0.494 0.000 0.902 271 N CB 0.275 37.911 38.487 -1.420 0.000 0.986 271 N HN 0.096 nan 8.380 nan 0.000 0.447 272 L N 0.104 121.220 121.223 -0.177 0.000 2.145 272 L HA 0.095 4.434 4.340 -0.001 0.000 0.201 272 L C 0.604 177.438 176.870 -0.060 0.000 1.075 272 L CA 0.613 55.450 54.840 -0.005 0.000 0.773 272 L CB -0.062 42.008 42.059 0.018 0.000 0.936 272 L HN 0.130 nan 8.230 nan 0.000 0.451 273 L N 1.240 122.309 121.223 -0.256 0.000 2.873 273 L HA 0.113 4.453 4.340 -0.001 0.000 0.236 273 L C -0.049 176.797 176.870 -0.040 0.000 1.375 273 L CA -0.235 54.228 54.840 -0.628 0.000 1.239 273 L CB -0.463 41.230 42.059 -0.609 0.000 1.603 273 L HN 0.170 nan 8.230 nan 0.000 0.430 274 Q N -0.061 119.891 119.800 0.254 0.000 2.347 274 Q HA 0.210 4.549 4.340 -0.001 0.000 0.262 274 Q C 0.478 176.737 176.000 0.433 0.000 0.980 274 Q CA -0.211 55.763 55.803 0.285 0.000 0.867 274 Q CB 1.880 30.720 28.738 0.170 0.000 1.242 274 Q HN 0.171 nan 8.270 nan 0.000 0.453 275 V N 2.569 122.697 119.914 0.357 0.000 2.490 275 V HA -0.109 4.011 4.120 -0.001 0.000 0.250 275 V C 0.656 176.814 176.094 0.107 0.000 1.061 275 V CA 1.702 64.116 62.300 0.189 0.000 1.064 275 V CB -0.336 31.548 31.823 0.102 0.000 0.670 275 V HN 0.788 nan 8.190 nan 0.000 0.461 276 D N 0.278 120.750 120.400 0.120 0.000 2.352 276 D HA 0.123 4.762 4.640 -0.001 0.000 0.245 276 D C 1.112 177.476 176.300 0.106 0.000 1.224 276 D CA 0.099 54.152 54.000 0.088 0.000 0.879 276 D CB 0.994 41.843 40.800 0.081 0.000 1.057 276 D HN 0.171 nan 8.370 nan 0.000 0.491 277 L N 2.776 124.050 121.223 0.085 0.000 2.189 277 L HA -0.210 4.130 4.340 -0.001 0.000 0.214 277 L C 2.382 179.305 176.870 0.089 0.000 1.097 277 L CA 1.599 56.494 54.840 0.091 0.000 0.764 277 L CB -0.534 41.560 42.059 0.059 0.000 0.900 277 L HN 0.502 nan 8.230 nan 0.000 0.436 278 T N -4.039 110.560 114.554 0.074 0.000 3.118 278 T HA -0.056 4.293 4.350 -0.001 0.000 0.260 278 T C 1.488 176.242 174.700 0.090 0.000 1.139 278 T CA 0.508 62.648 62.100 0.068 0.000 1.085 278 T CB 0.017 68.915 68.868 0.052 0.000 0.934 278 T HN 0.345 nan 8.240 nan 0.000 0.518 279 K N -0.015 120.454 120.400 0.114 0.000 2.402 279 K HA 0.249 4.569 4.320 -0.001 0.000 0.203 279 K C 0.879 177.605 176.600 0.210 0.000 1.077 279 K CA -0.436 55.940 56.287 0.149 0.000 1.051 279 K CB 0.709 33.281 32.500 0.121 0.000 0.907 279 K HN 0.192 nan 8.250 nan 0.000 0.554 280 R N 1.632 122.253 120.500 0.202 0.000 2.370 280 R HA 0.066 4.405 4.340 -0.001 0.000 0.309 280 R C -0.677 175.811 176.300 0.314 0.000 1.059 280 R CA -0.349 55.901 56.100 0.249 0.000 0.981 280 R CB 0.204 30.663 30.300 0.264 0.000 0.972 280 R HN -0.222 nan 8.270 nan 0.000 0.437 281 F N 3.008 122.972 119.950 0.024 0.000 2.602 281 F HA 0.111 4.638 4.527 -0.001 0.000 0.367 281 F C 1.775 177.427 175.800 -0.247 0.000 1.126 281 F CA 1.494 59.445 58.000 -0.082 0.000 1.321 281 F CB 0.843 39.801 39.000 -0.070 0.000 1.094 281 F HN 0.893 nan 8.300 nan 0.000 0.594 282 G N 2.699 111.267 108.800 -0.386 0.000 2.317 282 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.227 282 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.227 282 G C 0.915 175.670 174.900 -0.242 0.000 1.042 282 G CA 0.372 44.949 45.100 -0.872 0.000 0.623 282 G HN 0.650 nan 8.290 nan 0.000 0.509 283 N N 0.398 119.076 118.700 -0.038 0.000 2.234 283 N HA 0.457 5.197 4.740 -0.001 0.000 0.227 283 N C 0.728 176.250 175.510 0.020 0.000 1.151 283 N CA -0.052 53.031 53.050 0.054 0.000 0.865 283 N CB 0.016 38.579 38.487 0.126 0.000 1.066 283 N HN 0.563 nan 8.380 nan 0.000 0.515 284 L N 0.045 121.249 121.223 -0.032 0.000 2.492 284 L HA 0.383 4.722 4.340 -0.001 0.000 0.263 284 L C 1.726 178.564 176.870 -0.053 0.000 1.062 284 L CA -0.961 53.860 54.840 -0.032 0.000 0.817 284 L CB 0.557 42.589 42.059 -0.045 0.000 1.441 284 L HN -0.021 nan 8.230 nan 0.000 0.493 285 K N -0.077 120.296 120.400 -0.046 0.000 2.152 285 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 285 K C 0.812 177.372 176.600 -0.066 0.000 1.048 285 K CA 1.882 58.142 56.287 -0.044 0.000 0.933 285 K CB -0.552 31.929 32.500 -0.032 0.000 0.721 285 K HN 0.548 nan 8.250 nan 0.000 0.447 286 N N 0.763 119.403 118.700 -0.101 0.000 2.398 286 N HA 0.069 4.808 4.740 -0.001 0.000 0.188 286 N C 0.781 176.195 175.510 -0.160 0.000 1.122 286 N CA 0.235 53.209 53.050 -0.126 0.000 0.866 286 N CB 0.659 39.056 38.487 -0.149 0.000 0.970 286 N HN 0.453 nan 8.380 nan 0.000 0.462 287 G N 0.831 109.538 108.800 -0.155 0.000 2.596 287 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.295 287 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.295 287 G C 0.805 175.537 174.900 -0.281 0.000 1.240 287 G CA 0.157 45.164 45.100 -0.155 0.000 0.985 287 G HN 0.169 nan 8.290 nan 0.000 0.555 288 V N 1.369 121.136 119.914 -0.245 0.000 2.913 288 V HA -0.104 4.016 4.120 -0.001 0.000 0.260 288 V C 2.413 178.294 176.094 -0.355 0.000 1.098 288 V CA 2.968 65.048 62.300 -0.366 0.000 1.121 288 V CB -0.905 30.820 31.823 -0.164 0.000 0.714 288 V HN 0.629 nan 8.190 nan 0.000 0.487 289 N N 0.049 118.582 118.700 -0.279 0.000 2.223 289 N HA -0.156 4.583 4.740 -0.001 0.000 0.185 289 N C 1.386 176.746 175.510 -0.251 0.000 1.016 289 N CA 1.377 54.278 53.050 -0.249 0.000 0.863 289 N CB -0.156 38.223 38.487 -0.181 0.000 0.983 289 N HN 0.480 nan 8.380 nan 0.000 0.429 290 D N 0.617 120.797 120.400 -0.367 0.000 2.182 290 D HA -0.115 4.525 4.640 -0.001 0.000 0.201 290 D C 1.756 177.841 176.300 -0.357 0.000 0.986 290 D CA 0.874 54.536 54.000 -0.562 0.000 0.847 290 D CB 0.001 40.134 40.800 -1.111 0.000 0.942 290 D HN 0.380 nan 8.370 nan 0.000 0.467 291 I N 0.331 120.765 120.570 -0.228 0.000 2.296 291 I HA -0.136 4.033 4.170 -0.001 0.000 0.242 291 I C 2.167 178.389 176.117 0.174 0.000 1.087 291 I CA 0.622 61.982 61.300 0.099 0.000 1.393 291 I CB 0.010 37.972 38.000 -0.064 0.000 1.093 291 I HN -0.175 nan 8.210 nan 0.000 0.421 292 K N 0.775 121.082 120.400 -0.154 0.000 2.211 292 K HA -0.123 4.197 4.320 -0.001 0.000 0.204 292 K C 1.214 177.935 176.600 0.201 0.000 1.047 292 K CA 1.101 57.242 56.287 -0.242 0.000 0.935 292 K CB -0.126 31.870 32.500 -0.840 0.000 0.728 292 K HN 0.256 nan 8.250 nan 0.000 0.452 293 N N -0.160 118.630 118.700 0.150 0.000 2.280 293 N HA -0.061 4.678 4.740 -0.001 0.000 0.192 293 N C -0.030 175.644 175.510 0.274 0.000 1.109 293 N CA 0.163 53.326 53.050 0.188 0.000 0.855 293 N CB 0.087 38.608 38.487 0.058 0.000 0.974 293 N HN 0.237 nan 8.380 nan 0.000 0.482 294 H N 1.448 120.710 119.070 0.320 0.000 2.771 294 H HA 0.046 4.602 4.556 -0.001 0.000 0.364 294 H C 0.665 176.185 175.328 0.321 0.000 1.133 294 H CA 0.695 56.957 56.048 0.356 0.000 1.423 294 H CB 1.230 31.287 29.762 0.492 0.000 1.425 294 H HN -0.135 nan 8.280 nan 0.000 0.606 295 K N 2.922 123.272 120.400 -0.082 0.000 2.103 295 K HA -0.188 4.131 4.320 -0.001 0.000 0.207 295 K C 1.922 178.650 176.600 0.213 0.000 1.048 295 K CA 1.548 57.858 56.287 0.040 0.000 0.930 295 K CB -0.195 32.253 32.500 -0.087 0.000 0.716 295 K HN 0.591 nan 8.250 nan 0.000 0.444 296 W N 0.158 121.609 121.300 0.252 0.000 2.350 296 W HA -0.141 4.519 4.660 0.000 0.000 0.289 296 W C 0.657 177.086 176.519 -0.150 0.000 1.215 296 W CA 1.299 58.634 57.345 -0.017 0.000 1.236 296 W CB -0.040 29.320 29.460 -0.167 0.000 1.130 296 W HN -0.034 nan 8.180 nan 0.000 0.541 297 F N -0.084 119.995 119.950 0.215 0.000 2.660 297 F HA 0.290 4.816 4.527 -0.001 0.000 0.302 297 F C 2.008 177.799 175.800 -0.016 0.000 1.103 297 F CA 0.418 58.437 58.000 0.031 0.000 1.340 297 F CB -0.994 38.211 39.000 0.340 0.000 1.048 297 F HN -0.071 nan 8.300 nan 0.000 0.551 298 A N -0.095 122.795 122.820 0.116 0.000 2.019 298 A HA -0.174 4.145 4.320 -0.001 0.000 0.219 298 A C 2.288 179.867 177.584 -0.010 0.000 1.164 298 A CA 2.124 54.206 52.037 0.075 0.000 0.644 298 A CB -1.072 17.954 19.000 0.043 0.000 0.805 298 A HN 0.377 nan 8.150 nan 0.000 0.449 299 T N -3.458 111.042 114.554 -0.088 0.000 3.081 299 T HA 0.074 4.424 4.350 -0.001 0.000 0.255 299 T C 0.675 175.270 174.700 -0.175 0.000 1.113 299 T CA 0.795 62.819 62.100 -0.127 0.000 1.082 299 T CB -0.573 68.198 68.868 -0.160 0.000 0.939 299 T HN 0.199 nan 8.240 nan 0.000 0.506 300 T N 3.742 118.155 114.554 -0.236 0.000 2.752 300 T HA 0.168 4.518 4.350 -0.001 0.000 0.295 300 T C -0.373 174.026 174.700 -0.501 0.000 0.923 300 T CA -0.336 61.488 62.100 -0.459 0.000 1.112 300 T CB 0.687 69.094 68.868 -0.769 0.000 0.884 300 T HN 0.231 nan 8.240 nan 0.000 0.525 301 D N 2.642 122.836 120.400 -0.344 0.000 2.441 301 D HA 0.100 4.739 4.640 -0.001 0.000 0.221 301 D C 0.362 176.565 176.300 -0.162 0.000 1.156 301 D CA -0.693 53.198 54.000 -0.181 0.000 0.896 301 D CB 0.306 41.061 40.800 -0.074 0.000 1.028 301 D HN 0.604 nan 8.370 nan 0.000 0.509 302 W N 2.827 124.134 121.300 0.012 0.000 2.342 302 W HA -0.132 4.527 4.660 -0.001 0.000 0.297 302 W C 2.081 178.629 176.519 0.049 0.000 1.213 302 W CA 0.040 57.394 57.345 0.016 0.000 1.251 302 W CB -0.240 29.209 29.460 -0.018 0.000 1.136 302 W HN 0.432 nan 8.180 nan 0.000 0.526 303 I N 0.082 120.786 120.570 0.224 0.000 2.353 303 I HA -0.210 3.960 4.170 -0.001 0.000 0.248 303 I C 2.555 178.764 176.117 0.154 0.000 1.119 303 I CA 1.533 62.925 61.300 0.153 0.000 1.417 303 I CB -0.856 37.190 38.000 0.076 0.000 1.078 303 I HN -0.033 nan 8.210 nan 0.000 0.421 304 A N 0.541 123.421 122.820 0.100 0.000 1.969 304 A HA -0.123 4.196 4.320 -0.001 0.000 0.218 304 A C 2.253 179.910 177.584 0.121 0.000 1.169 304 A CA 1.128 53.213 52.037 0.079 0.000 0.635 304 A CB -0.574 18.450 19.000 0.040 0.000 0.810 304 A HN 0.281 nan 8.150 nan 0.000 0.445 305 I N -1.410 119.245 120.570 0.140 0.000 2.142 305 I HA -0.246 3.924 4.170 -0.001 0.000 0.240 305 I C 2.404 178.726 176.117 0.342 0.000 1.078 305 I CA 1.787 63.216 61.300 0.216 0.000 1.343 305 I CB -1.514 36.532 38.000 0.075 0.000 1.046 305 I HN 0.584 nan 8.210 nan 0.000 0.405 306 Y N 2.148 122.563 120.300 0.192 0.000 2.151 306 Y HA -0.289 4.260 4.550 -0.002 0.000 0.284 306 Y C 2.558 178.362 175.900 -0.161 0.000 1.166 306 Y CA 1.907 60.011 58.100 0.006 0.000 1.163 306 Y CB -0.318 38.072 38.460 -0.116 0.000 0.974 306 Y HN 0.293 nan 8.280 nan 0.000 0.511 307 Q N 0.110 119.852 119.800 -0.096 0.000 2.444 307 Q HA 0.031 4.371 4.340 -0.001 0.000 0.206 307 Q C 0.141 175.987 176.000 -0.258 0.000 0.948 307 Q CA 0.431 56.118 55.803 -0.192 0.000 0.946 307 Q CB 0.141 28.870 28.738 -0.015 0.000 1.027 307 Q HN 0.418 nan 8.270 nan 0.000 0.513 308 R N -0.339 119.996 120.500 -0.275 0.000 3.770 308 R HA -0.211 4.129 4.340 -0.001 0.000 0.305 308 R C 0.334 176.542 176.300 -0.152 0.000 1.184 308 R CA 0.739 56.509 56.100 -0.551 0.000 0.823 308 R CB -1.487 28.306 30.300 -0.845 0.000 1.285 308 R HN 0.267 nan 8.270 nan 0.000 0.499 309 K N 0.394 120.795 120.400 0.002 0.000 2.400 309 K HA 0.109 4.429 4.320 -0.001 0.000 0.194 309 K C 0.745 177.401 176.600 0.093 0.000 1.033 309 K CA 0.443 56.749 56.287 0.033 0.000 1.021 309 K CB 0.564 33.070 32.500 0.010 0.000 0.808 309 K HN -0.049 nan 8.250 nan 0.000 0.505 310 V N 2.683 122.721 119.914 0.207 0.000 2.614 310 V HA 0.023 4.142 4.120 -0.001 0.000 0.291 310 V C 0.341 176.504 176.094 0.115 0.000 1.049 310 V CA -0.279 62.116 62.300 0.157 0.000 1.038 310 V CB 1.086 33.029 31.823 0.201 0.000 0.980 310 V HN 0.173 nan 8.190 nan 0.000 0.481 311 E N 2.756 122.914 120.200 -0.070 0.000 2.324 311 E HA 0.404 4.754 4.350 -0.001 0.000 0.271 311 E C 0.185 176.496 176.600 -0.481 0.000 1.028 311 E CA -0.212 56.079 56.400 -0.181 0.000 0.890 311 E CB 0.975 30.570 29.700 -0.174 0.000 1.004 311 E HN 0.852 nan 8.360 nan 0.000 0.431 312 A N 5.051 127.535 122.820 -0.559 0.000 2.351 312 A HA 0.211 4.531 4.320 -0.001 0.000 0.257 312 A C -1.501 175.551 177.584 -0.885 0.000 1.087 312 A CA -1.161 50.219 52.037 -1.095 0.000 0.798 312 A CB 0.059 18.633 19.000 -0.710 0.000 1.033 312 A HN 0.481 nan 8.150 nan 0.000 0.488 313 P HA -0.016 nan 4.420 nan 0.000 0.216 313 P C -0.048 177.104 177.300 -0.247 0.000 1.150 313 P CA 1.504 64.167 63.100 -0.729 0.000 0.837 313 P CB -0.038 30.794 31.700 -1.446 0.000 0.786 314 F N -3.167 116.542 119.950 -0.402 0.000 2.693 314 F HA 0.566 5.093 4.527 0.000 0.000 0.309 314 F C -1.841 173.856 175.800 -0.172 0.000 1.129 314 F CA -1.608 56.269 58.000 -0.206 0.000 0.948 314 F CB 0.913 39.851 39.000 -0.104 0.000 1.315 314 F HN -0.440 nan 8.300 nan 0.000 0.447 315 I N 3.284 123.674 120.570 -0.299 0.000 2.362 315 I HA 0.391 4.560 4.170 -0.001 0.000 0.289 315 I C -2.399 173.620 176.117 -0.163 0.000 0.994 315 I CA -2.386 58.715 61.300 -0.332 0.000 1.158 315 I CB 1.336 39.260 38.000 -0.128 0.000 1.315 315 I HN 0.439 nan 8.210 nan 0.000 0.451 316 P HA 0.061 nan 4.420 nan 0.000 0.266 316 P C -0.243 177.161 177.300 0.173 0.000 1.195 316 P CA -0.288 62.880 63.100 0.114 0.000 0.768 316 P CB 0.454 32.190 31.700 0.060 0.000 0.838 317 K N 2.325 122.865 120.400 0.234 0.000 2.489 317 K HA 0.091 4.411 4.320 -0.001 0.000 0.278 317 K C -0.290 176.455 176.600 0.242 0.000 1.000 317 K CA 0.516 56.924 56.287 0.202 0.000 1.012 317 K CB -0.167 32.431 32.500 0.163 0.000 0.903 317 K HN 0.481 nan 8.250 nan 0.000 0.485 318 F N 2.402 122.389 119.950 0.063 0.000 2.460 318 F HA 0.236 4.763 4.527 0.001 0.000 0.341 318 F C 0.677 176.509 175.800 0.053 0.000 1.130 318 F CA -0.506 57.527 58.000 0.056 0.000 0.962 318 F CB 1.174 40.194 39.000 0.033 0.000 1.171 318 F HN 0.426 nan 8.300 nan 0.000 0.436 319 K N 3.516 123.652 120.400 -0.440 0.000 2.334 319 K HA 0.514 4.834 4.320 -0.001 0.000 0.195 319 K C 0.500 176.741 176.600 -0.598 0.000 1.045 319 K CA 0.388 56.458 56.287 -0.361 0.000 1.004 319 K CB 0.678 33.079 32.500 -0.166 0.000 0.837 319 K HN 0.838 nan 8.250 nan 0.000 0.510 320 G N 0.780 108.878 108.800 -1.170 0.000 2.315 320 G HA2 0.129 4.089 3.960 -0.001 0.000 0.294 320 G HA3 0.129 4.089 3.960 -0.001 0.000 0.294 320 G C -3.185 171.300 174.900 -0.691 0.000 1.300 320 G CA -1.141 43.403 45.100 -0.927 0.000 0.843 320 G HN -0.297 nan 8.290 nan 0.000 0.527 321 P HA 0.394 nan 4.420 nan 0.000 0.271 321 P C 0.991 178.117 177.300 -0.290 0.000 1.216 321 P CA 1.644 64.725 63.100 -0.031 0.000 0.771 321 P CB 1.070 32.811 31.700 0.069 0.000 0.864 322 G N 1.876 110.394 108.800 -0.470 0.000 2.179 322 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.260 322 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.260 322 G C 0.114 174.938 174.900 -0.127 0.000 0.977 322 G CA 0.186 44.958 45.100 -0.547 0.000 0.641 322 G HN 0.705 nan 8.290 nan 0.000 0.533 323 D N 0.728 121.102 120.400 -0.043 0.000 2.425 323 D HA 0.473 5.113 4.640 -0.001 0.000 0.247 323 D C 1.532 177.954 176.300 0.204 0.000 1.147 323 D CA 0.974 54.986 54.000 0.019 0.000 0.879 323 D CB 0.766 41.509 40.800 -0.095 0.000 1.179 323 D HN 0.388 nan 8.370 nan 0.000 0.456 324 T N -0.672 114.004 114.554 0.204 0.000 3.200 324 T HA 0.081 4.431 4.350 -0.001 0.000 0.284 324 T C 1.444 176.359 174.700 0.358 0.000 1.009 324 T CA 0.161 62.472 62.100 0.351 0.000 0.907 324 T CB -0.406 68.592 68.868 0.216 0.000 1.120 324 T HN 0.284 nan 8.240 nan 0.000 0.534 325 S N 1.793 117.631 115.700 0.231 0.000 2.507 325 S HA -0.061 4.408 4.470 -0.001 0.000 0.235 325 S C 1.509 176.201 174.600 0.153 0.000 0.988 325 S CA 0.308 58.605 58.200 0.161 0.000 0.944 325 S CB -0.614 62.644 63.200 0.096 0.000 0.762 325 S HN 0.457 nan 8.310 nan 0.000 0.526 326 N N 0.586 119.399 118.700 0.188 0.000 2.461 326 N HA 0.242 4.981 4.740 -0.001 0.000 0.188 326 N C -0.870 174.540 175.510 -0.167 0.000 1.134 326 N CA 0.337 53.397 53.050 0.016 0.000 0.878 326 N CB -0.107 38.387 38.487 0.012 0.000 0.972 326 N HN 0.453 nan 8.380 nan 0.000 0.456 327 F N 0.552 120.587 119.950 0.141 0.000 2.522 327 F HA 0.280 4.806 4.527 -0.001 0.000 0.324 327 F C 0.695 176.575 175.800 0.135 0.000 1.077 327 F CA -1.225 56.879 58.000 0.173 0.000 0.944 327 F CB 1.184 40.327 39.000 0.238 0.000 1.175 327 F HN -0.263 nan 8.300 nan 0.000 0.468 328 D N 1.281 121.861 120.400 0.299 0.000 2.378 328 D HA 0.046 4.686 4.640 -0.001 0.000 0.238 328 D C -0.510 175.821 176.300 0.052 0.000 1.180 328 D CA 0.246 54.290 54.000 0.074 0.000 0.895 328 D CB 0.595 41.315 40.800 -0.134 0.000 1.192 328 D HN 0.360 nan 8.370 nan 0.000 0.438 329 D N 0.190 120.534 120.400 -0.092 0.000 2.255 329 D HA 0.253 4.892 4.640 -0.001 0.000 0.249 329 D C -0.413 175.723 176.300 -0.274 0.000 1.078 329 D CA 0.169 54.142 54.000 -0.046 0.000 0.896 329 D CB 0.619 41.409 40.800 -0.017 0.000 1.194 329 D HN 0.232 nan 8.370 nan 0.000 0.429 330 Y N -0.014 120.318 120.300 0.052 0.000 2.545 330 Y HA 0.146 4.695 4.550 -0.001 0.000 0.348 330 Y C 0.748 176.666 175.900 0.029 0.000 1.002 330 Y CA -0.995 57.128 58.100 0.039 0.000 1.039 330 Y CB 1.308 39.790 38.460 0.036 0.000 1.271 330 Y HN 0.105 nan 8.280 nan 0.000 0.467 331 E N 2.479 122.781 120.200 0.170 0.000 2.480 331 E HA -0.015 4.334 4.350 -0.001 0.000 0.258 331 E C -0.656 176.007 176.600 0.104 0.000 0.984 331 E CA 0.105 56.569 56.400 0.106 0.000 0.930 331 E CB 0.583 30.332 29.700 0.082 0.000 0.936 331 E HN 0.454 nan 8.360 nan 0.000 0.466 332 E N 2.907 123.153 120.200 0.076 0.000 2.289 332 E HA 0.140 4.489 4.350 -0.001 0.000 0.278 332 E C -0.205 176.422 176.600 0.044 0.000 1.032 332 E CA 0.167 56.602 56.400 0.059 0.000 0.854 332 E CB 0.876 30.606 29.700 0.050 0.000 1.046 332 E HN 0.381 nan 8.360 nan 0.000 0.409 333 E N 1.438 121.659 120.200 0.035 0.000 2.256 333 E HA 0.168 4.517 4.350 -0.001 0.000 0.267 333 E C -0.404 176.210 176.600 0.024 0.000 0.892 333 E CA -0.720 55.696 56.400 0.027 0.000 0.775 333 E CB 2.155 31.867 29.700 0.021 0.000 1.207 333 E HN 0.390 nan 8.360 nan 0.000 0.420 334 E N 2.182 122.397 120.200 0.023 0.000 2.437 334 E HA -0.034 4.316 4.350 -0.001 0.000 0.263 334 E C -0.449 176.167 176.600 0.027 0.000 1.030 334 E CA -0.217 56.198 56.400 0.025 0.000 0.934 334 E CB 0.507 30.220 29.700 0.022 0.000 0.943 334 E HN 0.241 nan 8.360 nan 0.000 0.444 335 I N 5.179 125.772 120.570 0.038 0.000 2.282 335 I HA 0.206 4.375 4.170 -0.001 0.000 0.290 335 I C 0.525 176.672 176.117 0.050 0.000 1.090 335 I CA 0.070 61.403 61.300 0.054 0.000 1.231 335 I CB 0.172 38.228 38.000 0.093 0.000 1.434 335 I HN 0.460 nan 8.210 nan 0.000 0.487 336 R N 4.886 125.406 120.500 0.033 0.000 2.297 336 R HA 0.676 5.016 4.340 -0.001 0.000 0.308 336 R C -0.814 175.506 176.300 0.034 0.000 1.029 336 R CA -0.285 55.832 56.100 0.029 0.000 0.929 336 R CB 1.310 31.619 30.300 0.016 0.000 1.046 336 R HN 0.396 nan 8.270 nan 0.000 0.461 340 N N 3.061 121.775 118.700 0.024 0.000 2.362 340 N HA 0.305 5.044 4.740 -0.001 0.000 0.298 340 N C -0.930 174.595 175.510 0.026 0.000 1.048 340 N CA -0.402 52.662 53.050 0.023 0.000 0.858 340 N CB 2.347 40.845 38.487 0.019 0.000 1.218 340 N HN 0.341 nan 8.380 nan 0.000 0.488 341 E N 1.885 122.103 120.200 0.030 0.000 2.324 341 E HA 0.011 4.361 4.350 -0.001 0.000 0.271 341 E C -0.671 175.949 176.600 0.033 0.000 1.028 341 E CA -0.122 56.299 56.400 0.035 0.000 0.890 341 E CB 0.468 30.194 29.700 0.043 0.000 1.004 341 E HN 0.147 nan 8.360 nan 0.000 0.431 342 K N 3.057 123.476 120.400 0.032 0.000 2.159 342 K HA 0.234 4.554 4.320 -0.001 0.000 0.266 342 K C -0.175 176.472 176.600 0.078 0.000 0.975 342 K CA -0.644 55.666 56.287 0.038 0.000 0.865 342 K CB 1.322 33.832 32.500 0.017 0.000 1.087 342 K HN 0.742 nan 8.250 nan 0.000 0.446 343 C N 1.946 121.301 119.300 0.092 0.000 4.167 343 C HA -0.125 4.334 4.460 -0.001 0.000 0.302 343 C C 1.847 176.939 174.990 0.169 0.000 1.384 343 C CA 0.597 59.701 59.018 0.144 0.000 2.041 343 C CB -2.396 25.529 27.740 0.309 0.000 1.303 343 C HN 1.066 nan 8.230 nan 0.000 0.718 344 G N 0.243 109.101 108.800 0.096 0.000 2.404 344 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.215 344 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.215 344 G C 1.404 176.346 174.900 0.070 0.000 1.174 344 G CA 1.238 46.396 45.100 0.097 0.000 0.780 344 G HN 0.606 nan 8.290 nan 0.000 0.537 345 K N 0.370 120.780 120.400 0.017 0.000 2.057 345 K HA -0.001 4.318 4.320 -0.001 0.000 0.207 345 K C 2.475 179.024 176.600 -0.086 0.000 1.049 345 K CA 1.257 57.531 56.287 -0.021 0.000 0.931 345 K CB -0.111 32.369 32.500 -0.034 0.000 0.714 345 K HN 0.250 nan 8.250 nan 0.000 0.440 346 E N -0.787 119.305 120.200 -0.179 0.000 2.118 346 E HA -0.140 4.209 4.350 -0.001 0.000 0.195 346 E C 0.587 176.818 176.600 -0.614 0.000 0.992 346 E CA 1.185 57.310 56.400 -0.459 0.000 0.804 346 E CB -0.007 29.258 29.700 -0.725 0.000 0.741 346 E HN 0.251 nan 8.360 nan 0.000 0.458 347 F N -0.314 119.635 119.950 -0.002 0.000 2.708 347 F HA 0.202 4.728 4.527 -0.001 0.000 0.300 347 F C 1.651 177.494 175.800 0.072 0.000 1.118 347 F CA -0.145 57.871 58.000 0.026 0.000 1.307 347 F CB 0.033 39.005 39.000 -0.047 0.000 0.986 347 F HN -0.069 nan 8.300 nan 0.000 0.522 348 S N 0.192 115.973 115.700 0.136 0.000 2.383 348 S HA -0.289 4.181 4.470 -0.001 0.000 0.229 348 S C 1.806 176.480 174.600 0.122 0.000 1.030 348 S CA 1.624 59.893 58.200 0.114 0.000 1.002 348 S CB -0.652 62.578 63.200 0.050 0.000 0.829 348 S HN 0.693 nan 8.310 nan 0.000 0.467 349 E N 0.083 120.346 120.200 0.105 0.000 2.427 349 E HA 0.047 4.397 4.350 -0.001 0.000 0.196 349 E C 0.688 177.356 176.600 0.113 0.000 1.028 349 E CA -0.277 56.165 56.400 0.070 0.000 0.864 349 E CB -0.327 29.377 29.700 0.007 0.000 0.813 349 E HN 0.540 nan 8.360 nan 0.000 0.514 350 F N 0.000 119.996 119.950 0.077 0.000 2.286 350 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 350 F CA 0.000 58.044 58.000 0.074 0.000 1.383 350 F CB 0.000 39.065 39.000 0.108 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574