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 2c1b_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 0.000 174.636 174.600 0.060 0.000 1.055 14 S CA 0.000 58.220 58.200 0.033 0.000 1.107 14 S CB 0.000 63.224 63.200 0.039 0.000 0.593 15 V N 5.644 125.578 119.914 0.035 0.000 2.283 15 V HA -0.053 4.414 4.120 0.579 0.000 0.243 15 V C 2.594 178.762 176.094 0.123 0.000 1.039 15 V CA 1.904 64.242 62.300 0.063 0.000 1.016 15 V CB -0.538 31.286 31.823 0.001 0.000 0.650 15 V HN 0.889 nan 8.190 nan 0.000 0.449 16 K N -0.247 120.192 120.400 0.065 0.000 2.063 16 K HA -0.251 4.417 4.320 0.579 0.000 0.208 16 K C 2.176 178.812 176.600 0.059 0.000 1.048 16 K CA 2.013 58.329 56.287 0.049 0.000 0.928 16 K CB -0.139 32.374 32.500 0.022 0.000 0.713 16 K HN 0.548 nan 8.250 nan 0.000 0.442 17 E N -0.339 119.905 120.200 0.075 0.000 2.072 17 E HA -0.158 4.539 4.350 0.579 0.000 0.190 17 E C 1.726 178.384 176.600 0.096 0.000 0.982 17 E CA 0.881 57.323 56.400 0.070 0.000 0.803 17 E CB -0.112 29.628 29.700 0.068 0.000 0.755 17 E HN 0.238 nan 8.360 nan 0.000 0.453 18 F N 1.203 121.159 119.950 0.010 0.000 2.134 18 F HA -0.162 4.708 4.527 0.571 0.000 0.299 18 F C 1.730 177.562 175.800 0.053 0.000 1.097 18 F CA 1.270 59.284 58.000 0.024 0.000 1.264 18 F CB -0.032 38.959 39.000 -0.015 0.000 1.001 18 F HN -0.073 nan 8.300 nan 0.000 0.479 19 L N -0.113 121.139 121.223 0.047 0.000 2.141 19 L HA -0.112 4.576 4.340 0.579 0.000 0.209 19 L C 2.781 179.582 176.870 -0.114 0.000 1.094 19 L CA 0.933 55.738 54.840 -0.058 0.000 0.763 19 L CB -1.085 41.008 42.059 0.056 0.000 0.908 19 L HN 0.264 nan 8.230 nan 0.000 0.437 20 A N -0.238 122.544 122.820 -0.063 0.000 1.930 20 A HA -0.148 4.519 4.320 0.579 0.000 0.217 20 A C 2.303 179.849 177.584 -0.063 0.000 1.175 20 A CA 1.266 53.272 52.037 -0.051 0.000 0.627 20 A CB -0.179 18.809 19.000 -0.019 0.000 0.815 20 A HN 0.163 nan 8.150 nan 0.000 0.443 21 K N -0.083 120.262 120.400 -0.091 0.000 2.103 21 K HA 0.080 4.747 4.320 0.579 0.000 0.204 21 K C 2.244 178.782 176.600 -0.103 0.000 1.052 21 K CA 1.172 57.410 56.287 -0.082 0.000 0.945 21 K CB -0.814 31.642 32.500 -0.073 0.000 0.722 21 K HN 0.419 nan 8.250 nan 0.000 0.443 22 A N 1.775 124.465 122.820 -0.216 0.000 1.940 22 A HA -0.223 4.445 4.320 0.579 0.000 0.219 22 A C 2.221 179.801 177.584 -0.007 0.000 1.176 22 A CA 2.003 53.969 52.037 -0.118 0.000 0.631 22 A CB -0.361 18.541 19.000 -0.162 0.000 0.814 22 A HN 0.303 nan 8.150 nan 0.000 0.446 23 K N -0.335 120.030 120.400 -0.058 0.000 2.097 23 K HA -0.124 4.544 4.320 0.579 0.000 0.205 23 K C 1.958 178.608 176.600 0.084 0.000 1.050 23 K CA 1.374 57.655 56.287 -0.009 0.000 0.938 23 K CB -0.134 32.329 32.500 -0.062 0.000 0.718 23 K HN 0.601 nan 8.250 nan 0.000 0.442 24 E N 0.537 120.761 120.200 0.041 0.000 2.077 24 E HA -0.199 4.499 4.350 0.579 0.000 0.193 24 E C 1.564 178.207 176.600 0.071 0.000 0.989 24 E CA 1.425 57.854 56.400 0.049 0.000 0.800 24 E CB -0.052 29.662 29.700 0.023 0.000 0.746 24 E HN 0.383 nan 8.360 nan 0.000 0.452 25 D N 0.270 120.718 120.400 0.080 0.000 2.097 25 D HA -0.158 4.829 4.640 0.579 0.000 0.195 25 D C 1.699 178.079 176.300 0.132 0.000 0.989 25 D CA 0.769 54.825 54.000 0.094 0.000 0.827 25 D CB -0.455 40.405 40.800 0.101 0.000 0.966 25 D HN 0.117 nan 8.370 nan 0.000 0.456 26 F N 1.103 121.078 119.950 0.041 0.000 2.102 26 F HA -0.166 4.708 4.527 0.578 0.000 0.298 26 F C 1.957 177.816 175.800 0.098 0.000 1.105 26 F CA 0.857 58.894 58.000 0.061 0.000 1.239 26 F CB -0.168 38.826 39.000 -0.011 0.000 0.991 26 F HN -0.147 nan 8.300 nan 0.000 0.474 27 L N 1.022 122.297 121.223 0.086 0.000 2.046 27 L HA -0.198 4.489 4.340 0.579 0.000 0.208 27 L C 2.340 179.218 176.870 0.013 0.000 1.077 27 L CA 1.676 56.538 54.840 0.037 0.000 0.747 27 L CB -1.276 40.855 42.059 0.120 0.000 0.896 27 L HN 0.154 nan 8.230 nan 0.000 0.432 28 K N -0.645 119.759 120.400 0.007 0.000 2.057 28 K HA -0.195 4.472 4.320 0.579 0.000 0.207 28 K C 2.072 178.648 176.600 -0.041 0.000 1.049 28 K CA 1.405 57.690 56.287 -0.004 0.000 0.931 28 K CB -0.074 32.428 32.500 0.005 0.000 0.714 28 K HN 0.295 nan 8.250 nan 0.000 0.440 29 K N -0.113 120.241 120.400 -0.077 0.000 2.103 29 K HA -0.129 4.539 4.320 0.579 0.000 0.204 29 K C 1.870 178.385 176.600 -0.142 0.000 1.052 29 K CA 0.894 57.120 56.287 -0.101 0.000 0.945 29 K CB -0.118 32.333 32.500 -0.082 0.000 0.722 29 K HN 0.365 nan 8.250 nan 0.000 0.443 30 W N 2.354 123.374 121.300 -0.467 0.000 2.358 30 W HA -0.202 4.805 4.660 0.578 0.000 0.303 30 W C 1.023 177.410 176.519 -0.220 0.000 1.208 30 W CA 1.369 58.439 57.345 -0.458 0.000 1.274 30 W CB 0.204 29.237 29.460 -0.712 0.000 1.138 30 W HN 0.032 nan 8.180 nan 0.000 0.515 31 E N -0.051 120.073 120.200 -0.126 0.000 2.371 31 E HA -0.098 4.600 4.350 0.579 0.000 0.194 31 E C 0.116 176.616 176.600 -0.167 0.000 1.012 31 E CA 0.762 57.064 56.400 -0.164 0.000 0.860 31 E CB -0.420 29.278 29.700 -0.003 0.000 0.811 31 E HN 0.128 nan 8.360 nan 0.000 0.502 32 N N 0.725 119.341 118.700 -0.141 0.000 2.752 32 N HA 0.187 5.274 4.740 0.579 0.000 0.260 32 N C -2.897 172.545 175.510 -0.114 0.000 1.562 32 N CA -1.852 51.132 53.050 -0.110 0.000 0.788 32 N CB 0.823 39.272 38.487 -0.064 0.000 1.192 32 N HN -0.220 nan 8.380 nan 0.000 0.503 33 P HA 0.181 nan 4.420 nan 0.000 0.268 33 P C -0.574 176.669 177.300 -0.095 0.000 1.204 33 P CA -0.284 62.732 63.100 -0.141 0.000 0.768 33 P CB 0.675 32.260 31.700 -0.191 0.000 0.842 34 A N 3.167 125.941 122.820 -0.077 0.000 2.498 34 A HA 0.225 4.892 4.320 0.579 0.000 0.239 34 A C 0.095 177.649 177.584 -0.051 0.000 1.068 34 A CA 0.421 52.431 52.037 -0.045 0.000 0.766 34 A CB -0.316 18.664 19.000 -0.033 0.000 1.003 34 A HN 0.609 nan 8.150 nan 0.000 0.497 35 Q N 1.305 121.104 119.800 -0.002 0.000 2.315 35 Q HA 0.395 5.082 4.340 0.579 0.000 0.273 35 Q C -0.596 175.467 176.000 0.104 0.000 1.053 35 Q CA -0.623 55.196 55.803 0.027 0.000 0.817 35 Q CB 1.214 29.965 28.738 0.021 0.000 1.326 35 Q HN 0.920 nan 8.270 nan 0.000 0.423 36 N N 1.287 120.097 118.700 0.183 0.000 2.708 36 N HA -0.159 4.929 4.740 0.579 0.000 0.255 36 N C -0.302 175.332 175.510 0.208 0.000 1.046 36 N CA 1.393 54.585 53.050 0.237 0.000 0.715 36 N CB -0.847 37.746 38.487 0.176 0.000 0.895 36 N HN 0.746 nan 8.380 nan 0.000 0.545 37 T N -2.948 111.774 114.554 0.281 0.000 3.054 37 T HA 0.697 5.395 4.350 0.579 0.000 0.255 37 T C 0.644 175.511 174.700 0.278 0.000 1.035 37 T CA 0.458 62.731 62.100 0.288 0.000 0.941 37 T CB 0.564 69.637 68.868 0.342 0.000 1.026 37 T HN 0.636 nan 8.240 nan 0.000 0.533 38 A N 0.360 123.284 122.820 0.174 0.000 2.524 38 A HA 0.776 5.443 4.320 0.579 0.000 0.303 38 A C -1.707 175.500 177.584 -0.628 0.000 1.195 38 A CA -0.958 50.963 52.037 -0.195 0.000 0.651 38 A CB 1.009 19.863 19.000 -0.243 0.000 1.323 38 A HN 0.514 nan 8.150 nan 0.000 0.479 39 H N -1.464 117.020 119.070 -0.976 0.000 2.996 39 H HA 0.520 5.423 4.556 0.580 0.000 0.368 39 H C 0.334 175.156 175.328 -0.843 0.000 1.185 39 H CA -0.461 54.941 56.048 -1.077 0.000 1.160 39 H CB 1.389 30.857 29.762 -0.490 0.000 1.820 39 H HN 0.627 nan 8.280 nan 0.000 0.547 40 L N 1.667 122.216 121.223 -1.123 0.000 2.081 40 L HA -0.109 4.579 4.340 0.579 0.000 0.212 40 L C 0.864 177.678 176.870 -0.094 0.000 1.080 40 L CA 2.040 56.639 54.840 -0.402 0.000 0.754 40 L CB -0.343 41.444 42.059 -0.453 0.000 0.893 40 L HN 0.739 nan 8.230 nan 0.000 0.433 41 D N -0.972 119.389 120.400 -0.065 0.000 2.363 41 D HA -0.106 4.882 4.640 0.579 0.000 0.226 41 D C 1.792 178.026 176.300 -0.110 0.000 1.020 41 D CA 0.566 54.574 54.000 0.013 0.000 0.892 41 D CB -0.005 40.858 40.800 0.105 0.000 0.900 41 D HN 0.584 nan 8.370 nan 0.000 0.531 42 Q N -0.724 118.920 119.800 -0.261 0.000 2.403 42 Q HA 0.111 4.798 4.340 0.579 0.000 0.203 42 Q C -0.292 175.210 176.000 -0.831 0.000 0.932 42 Q CA 0.320 55.753 55.803 -0.616 0.000 0.945 42 Q CB 0.373 28.611 28.738 -0.833 0.000 1.045 42 Q HN 0.210 nan 8.270 nan 0.000 0.511 43 F N 0.230 120.124 119.950 -0.092 0.000 2.551 43 F HA 0.308 5.183 4.527 0.580 0.000 0.316 43 F C -0.002 175.793 175.800 -0.009 0.000 1.089 43 F CA -1.198 56.798 58.000 -0.007 0.000 0.915 43 F CB 1.677 40.720 39.000 0.072 0.000 1.186 43 F HN -0.193 nan 8.300 nan 0.000 0.456 44 E N 2.969 123.278 120.200 0.182 0.000 2.156 44 E HA 0.374 5.072 4.350 0.579 0.000 0.279 44 E C -0.800 175.882 176.600 0.136 0.000 0.965 44 E CA -0.796 55.672 56.400 0.114 0.000 0.789 44 E CB 0.949 30.686 29.700 0.063 0.000 1.098 44 E HN 0.597 nan 8.360 nan 0.000 0.397 45 R N 4.229 124.790 120.500 0.102 0.000 2.265 45 R HA 0.274 4.961 4.340 0.579 0.000 0.314 45 R C 0.654 176.986 176.300 0.055 0.000 1.053 45 R CA 0.147 56.295 56.100 0.079 0.000 0.931 45 R CB 0.762 31.103 30.300 0.067 0.000 1.024 45 R HN 0.646 nan 8.270 nan 0.000 0.457 46 I N 1.367 121.960 120.570 0.038 0.000 3.132 46 I HA 0.165 4.683 4.170 0.579 0.000 0.255 46 I C 0.321 176.439 176.117 0.001 0.000 1.118 46 I CA 0.207 61.520 61.300 0.022 0.000 1.463 46 I CB 0.349 38.361 38.000 0.019 0.000 1.356 46 I HN 0.364 nan 8.210 nan 0.000 0.463 47 K N -0.157 120.229 120.400 -0.024 0.000 2.587 47 K HA 0.310 4.978 4.320 0.579 0.000 0.276 47 K C -1.219 175.357 176.600 -0.040 0.000 0.956 47 K CA -0.474 55.802 56.287 -0.018 0.000 0.857 47 K CB 2.057 34.547 32.500 -0.017 0.000 1.431 47 K HN -0.197 nan 8.250 nan 0.000 0.420 48 T N 3.774 118.322 114.554 -0.009 0.000 2.794 48 T HA 0.245 4.943 4.350 0.579 0.000 0.296 48 T C 1.034 175.699 174.700 -0.059 0.000 0.949 48 T CA -0.213 61.854 62.100 -0.056 0.000 1.101 48 T CB 0.471 69.318 68.868 -0.035 0.000 0.905 48 T HN 0.446 nan 8.240 nan 0.000 0.516 49 L N 2.232 123.343 121.223 -0.186 0.000 2.408 49 L HA 0.396 5.084 4.340 0.579 0.000 0.215 49 L C 1.323 178.019 176.870 -0.290 0.000 1.081 49 L CA -0.008 54.702 54.840 -0.217 0.000 0.840 49 L CB 0.186 42.016 42.059 -0.382 0.000 1.002 49 L HN 0.739 nan 8.230 nan 0.000 0.468 50 G N -0.652 107.801 108.800 -0.579 0.000 2.673 50 G HA2 0.510 4.818 3.960 0.579 0.000 0.292 50 G HA3 0.510 4.818 3.960 0.579 0.000 0.292 50 G C -1.299 173.191 174.900 -0.684 0.000 1.450 50 G CA -0.151 44.488 45.100 -0.768 0.000 0.837 50 G HN -0.128 nan 8.290 nan 0.000 0.505 51 T N -1.869 112.336 114.554 -0.582 0.000 2.909 51 T HA 0.867 5.565 4.350 0.579 0.000 0.299 51 T C 0.170 174.745 174.700 -0.209 0.000 1.073 51 T CA -0.029 61.884 62.100 -0.313 0.000 0.999 51 T CB 2.083 70.835 68.868 -0.193 0.000 1.098 51 T HN 1.638 nan 8.240 nan 0.000 0.477 52 G N 0.114 108.775 108.800 -0.232 0.000 3.105 52 G HA2 0.531 4.839 3.960 0.579 0.000 0.277 52 G HA3 0.531 4.839 3.960 0.579 0.000 0.277 52 G C 0.544 175.285 174.900 -0.265 0.000 1.375 52 G CA -0.590 44.341 45.100 -0.282 0.000 0.962 52 G HN 0.645 nan 8.290 nan 0.000 0.541 53 S N -0.878 114.634 115.700 -0.314 0.000 2.402 53 S HA -0.044 4.773 4.470 0.579 0.000 0.229 53 S C 1.160 175.737 174.600 -0.038 0.000 1.021 53 S CA 1.771 59.893 58.200 -0.130 0.000 0.974 53 S CB -0.339 62.857 63.200 -0.007 0.000 0.800 53 S HN 0.600 nan 8.310 nan 0.000 0.484 54 F N -1.033 118.897 119.950 -0.033 0.000 2.815 54 F HA 0.740 5.615 4.527 0.579 0.000 0.323 54 F C 0.433 176.178 175.800 -0.092 0.000 1.151 54 F CA -0.542 57.429 58.000 -0.049 0.000 1.191 54 F CB 0.198 39.179 39.000 -0.032 0.000 1.069 54 F HN 0.092 nan 8.300 nan 0.000 0.514 55 G N 1.085 109.772 108.800 -0.189 0.000 2.427 55 G HA2 0.598 4.906 3.960 0.579 0.000 0.306 55 G HA3 0.598 4.906 3.960 0.579 0.000 0.306 55 G C -1.903 172.881 174.900 -0.193 0.000 1.280 55 G CA -0.930 44.077 45.100 -0.155 0.000 0.837 55 G HN 0.473 nan 8.290 nan 0.000 0.482 56 R N -1.893 118.502 120.500 -0.175 0.000 2.734 56 R HA 0.782 5.469 4.340 0.579 0.000 0.271 56 R C -1.968 174.234 176.300 -0.163 0.000 1.021 56 R CA -0.861 55.128 56.100 -0.184 0.000 0.893 56 R CB 1.694 31.900 30.300 -0.157 0.000 1.244 56 R HN 0.559 nan 8.270 nan 0.000 0.464 57 V N 2.292 122.099 119.914 -0.177 0.000 2.448 57 V HA 0.479 4.947 4.120 0.579 0.000 0.295 57 V C -0.229 175.781 176.094 -0.140 0.000 1.025 57 V CA -0.654 61.566 62.300 -0.134 0.000 0.859 57 V CB 1.594 33.347 31.823 -0.117 0.000 0.988 57 V HN 0.658 nan 8.190 nan 0.000 0.431 58 M N 4.679 124.222 119.600 -0.096 0.000 2.456 58 M HA 0.508 5.336 4.480 0.579 0.000 0.324 58 M C -0.800 175.441 176.300 -0.098 0.000 1.124 58 M CA -0.976 54.270 55.300 -0.091 0.000 0.959 58 M CB 2.178 34.751 32.600 -0.045 0.000 1.692 58 M HN 0.474 nan 8.290 nan 0.000 0.444 59 L N 4.311 125.438 121.223 -0.160 0.000 2.499 59 L HA 0.379 5.067 4.340 0.579 0.000 0.273 59 L C -0.613 176.225 176.870 -0.053 0.000 1.195 59 L CA 0.188 54.897 54.840 -0.217 0.000 0.882 59 L CB 0.484 42.324 42.059 -0.366 0.000 1.133 59 L HN 0.557 nan 8.230 nan 0.000 0.483 60 V N 2.284 122.225 119.914 0.045 0.000 3.078 60 V HA 0.695 5.162 4.120 0.579 0.000 0.311 60 V C -0.838 175.410 176.094 0.257 0.000 1.138 60 V CA -1.122 61.277 62.300 0.165 0.000 1.007 60 V CB 1.840 33.771 31.823 0.180 0.000 1.045 60 V HN 0.856 nan 8.190 nan 0.000 0.432 61 K N 1.213 121.751 120.400 0.230 0.000 2.292 61 K HA 0.515 5.183 4.320 0.579 0.000 0.257 61 K C -1.044 175.701 176.600 0.241 0.000 0.940 61 K CA -0.647 55.684 56.287 0.073 0.000 0.811 61 K CB 1.208 33.634 32.500 -0.123 0.000 1.120 61 K HN 1.071 nan 8.250 nan 0.000 0.428 62 H N 4.321 123.498 119.070 0.179 0.000 2.782 62 H HA 0.143 5.048 4.556 0.582 0.000 0.285 62 H C 0.732 176.016 175.328 -0.074 0.000 1.093 62 H CA 0.092 56.184 56.048 0.074 0.000 1.410 62 H CB 0.762 30.733 29.762 0.348 0.000 1.439 62 H HN 0.731 nan 8.280 nan 0.000 0.469 63 M N 2.656 122.002 119.600 -0.424 0.000 2.159 63 M HA -0.128 4.699 4.480 0.579 0.000 0.263 63 M C 1.833 177.976 176.300 -0.261 0.000 1.063 63 M CA 1.355 56.483 55.300 -0.287 0.000 1.110 63 M CB 0.133 32.573 32.600 -0.268 0.000 1.374 63 M HN 0.646 nan 8.290 nan 0.000 0.411 64 E N -0.584 119.365 120.200 -0.418 0.000 2.204 64 E HA -0.114 4.584 4.350 0.579 0.000 0.194 64 E C 2.032 178.631 176.600 -0.003 0.000 0.989 64 E CA 1.862 58.142 56.400 -0.200 0.000 0.824 64 E CB -0.316 29.254 29.700 -0.216 0.000 0.756 64 E HN 0.650 nan 8.360 nan 0.000 0.477 65 T N -4.352 110.285 114.554 0.140 0.000 2.971 65 T HA 0.309 5.006 4.350 0.579 0.000 0.252 65 T C 1.556 176.307 174.700 0.085 0.000 1.022 65 T CA 0.634 62.839 62.100 0.175 0.000 0.980 65 T CB 0.637 69.685 68.868 0.300 0.000 1.044 65 T HN 0.174 nan 8.240 nan 0.000 0.501 66 G N 2.248 111.067 108.800 0.033 0.000 2.166 66 G HA2 -0.270 4.038 3.960 0.579 0.000 0.260 66 G HA3 -0.270 4.038 3.960 0.579 0.000 0.260 66 G C -0.054 174.777 174.900 -0.114 0.000 0.986 66 G CA 0.049 45.120 45.100 -0.048 0.000 0.683 66 G HN 0.612 nan 8.290 nan 0.000 0.527 67 N N 0.485 119.157 118.700 -0.047 0.000 2.518 67 N HA 0.369 5.457 4.740 0.579 0.000 0.266 67 N C 0.139 175.416 175.510 -0.389 0.000 1.196 67 N CA 0.122 53.051 53.050 -0.203 0.000 0.947 67 N CB 0.377 38.704 38.487 -0.267 0.000 1.098 67 N HN 0.473 nan 8.380 nan 0.000 0.450 68 H N 0.726 119.665 119.070 -0.219 0.000 2.487 68 H HA 0.374 5.276 4.556 0.577 0.000 0.333 68 H C -0.582 174.536 175.328 -0.350 0.000 1.114 68 H CA 0.119 56.066 56.048 -0.168 0.000 1.310 68 H CB 0.628 30.354 29.762 -0.060 0.000 1.462 68 H HN 0.437 nan 8.280 nan 0.000 0.516 69 Y N -0.415 120.047 120.300 0.270 0.000 2.638 69 Y HA 0.565 5.458 4.550 0.572 0.000 0.339 69 Y C -0.505 175.460 175.900 0.109 0.000 1.084 69 Y CA -1.393 56.844 58.100 0.229 0.000 1.068 69 Y CB 1.521 40.112 38.460 0.218 0.000 1.294 69 Y HN 0.690 nan 8.280 nan 0.000 0.480 70 A N 2.365 125.373 122.820 0.313 0.000 2.249 70 A HA 0.630 5.297 4.320 0.579 0.000 0.314 70 A C -0.777 176.857 177.584 0.084 0.000 1.290 70 A CA -0.589 51.538 52.037 0.149 0.000 0.893 70 A CB 0.158 19.271 19.000 0.187 0.000 1.165 70 A HN 0.768 nan 8.150 nan 0.000 0.530 71 M N 3.855 123.459 119.600 0.007 0.000 2.061 71 M HA 0.336 5.164 4.480 0.579 0.000 0.346 71 M C -0.311 175.964 176.300 -0.042 0.000 1.112 71 M CA -0.380 54.894 55.300 -0.045 0.000 1.021 71 M CB 0.544 33.085 32.600 -0.099 0.000 1.530 71 M HN 0.655 nan 8.290 nan 0.000 0.437 72 K N 6.249 126.624 120.400 -0.043 0.000 2.276 72 K HA 0.457 5.124 4.320 0.579 0.000 0.285 72 K C -1.507 175.016 176.600 -0.129 0.000 1.062 72 K CA -0.251 55.995 56.287 -0.069 0.000 0.918 72 K CB 0.564 33.045 32.500 -0.031 0.000 1.055 72 K HN 0.764 nan 8.250 nan 0.000 0.477 73 I N 6.729 127.191 120.570 -0.180 0.000 2.382 73 I HA 0.245 4.762 4.170 0.579 0.000 0.285 73 I C -0.699 175.238 176.117 -0.300 0.000 1.007 73 I CA -0.728 60.368 61.300 -0.341 0.000 1.142 73 I CB 1.217 39.070 38.000 -0.245 0.000 1.289 73 I HN 0.411 nan 8.210 nan 0.000 0.453 74 L N 5.122 126.123 121.223 -0.370 0.000 2.296 74 L HA 0.416 5.104 4.340 0.579 0.000 0.286 74 L C -0.054 176.634 176.870 -0.303 0.000 1.023 74 L CA -0.706 54.007 54.840 -0.212 0.000 0.812 74 L CB 1.517 43.495 42.059 -0.135 0.000 1.223 74 L HN 0.528 nan 8.230 nan 0.000 0.421 75 D N 3.227 123.531 120.400 -0.159 0.000 2.358 75 D HA 0.025 5.012 4.640 0.579 0.000 0.258 75 D C 0.851 177.036 176.300 -0.191 0.000 1.223 75 D CA 0.138 54.041 54.000 -0.161 0.000 0.886 75 D CB 1.213 41.977 40.800 -0.061 0.000 1.120 75 D HN 0.473 nan 8.370 nan 0.000 0.482 76 K N 2.538 122.765 120.400 -0.288 0.000 2.063 76 K HA -0.199 4.469 4.320 0.579 0.000 0.208 76 K C 1.901 178.470 176.600 -0.052 0.000 1.048 76 K CA 1.285 57.376 56.287 -0.327 0.000 0.928 76 K CB 0.173 32.465 32.500 -0.347 0.000 0.713 76 K HN 0.558 nan 8.250 nan 0.000 0.442 77 Q N 0.539 120.321 119.800 -0.029 0.000 2.119 77 Q HA -0.132 4.555 4.340 0.579 0.000 0.201 77 Q C 1.917 177.926 176.000 0.015 0.000 0.972 77 Q CA 1.282 57.094 55.803 0.015 0.000 0.847 77 Q CB 0.026 28.769 28.738 0.008 0.000 0.903 77 Q HN 0.251 nan 8.270 nan 0.000 0.433 78 K N 0.090 120.497 120.400 0.010 0.000 2.097 78 K HA -0.088 4.580 4.320 0.579 0.000 0.205 78 K C 2.125 178.719 176.600 -0.011 0.000 1.050 78 K CA 1.106 57.420 56.287 0.044 0.000 0.938 78 K CB -0.064 32.498 32.500 0.105 0.000 0.718 78 K HN 0.017 nan 8.250 nan 0.000 0.442 79 V N 1.284 121.128 119.914 -0.117 0.000 2.287 79 V HA -0.250 4.217 4.120 0.579 0.000 0.248 79 V C 2.316 178.339 176.094 -0.119 0.000 1.053 79 V CA 1.617 63.720 62.300 -0.329 0.000 1.027 79 V CB -0.404 31.272 31.823 -0.246 0.000 0.646 79 V HN 0.085 nan 8.190 nan 0.000 0.447 80 V N -0.575 119.348 119.914 0.016 0.000 2.295 80 V HA -0.266 4.202 4.120 0.579 0.000 0.246 80 V C 2.456 178.544 176.094 -0.011 0.000 1.049 80 V CA 2.019 64.326 62.300 0.012 0.000 1.024 80 V CB -0.665 31.183 31.823 0.042 0.000 0.648 80 V HN 0.504 nan 8.190 nan 0.000 0.447 81 K N -0.434 119.967 120.400 0.003 0.000 2.152 81 K HA -0.090 4.577 4.320 0.579 0.000 0.206 81 K C 1.792 178.404 176.600 0.020 0.000 1.048 81 K CA 1.263 57.559 56.287 0.015 0.000 0.933 81 K CB -0.174 32.343 32.500 0.030 0.000 0.721 81 K HN 0.374 nan 8.250 nan 0.000 0.447 82 L N 0.580 121.811 121.223 0.013 0.000 2.611 82 L HA 0.058 4.746 4.340 0.579 0.000 0.229 82 L C -0.051 176.837 176.870 0.030 0.000 1.137 82 L CA 0.140 55.007 54.840 0.045 0.000 0.901 82 L CB 0.038 42.158 42.059 0.101 0.000 1.098 82 L HN 0.116 nan 8.230 nan 0.000 0.456 83 K N 0.194 120.588 120.400 -0.011 0.000 3.071 83 K HA -0.211 4.457 4.320 0.579 0.000 0.265 83 K C 0.104 176.692 176.600 -0.021 0.000 1.060 83 K CA 0.195 56.470 56.287 -0.021 0.000 0.767 83 K CB -1.068 31.432 32.500 -0.000 0.000 1.241 83 K HN 0.306 nan 8.250 nan 0.000 0.486 84 Q N -0.420 119.342 119.800 -0.064 0.000 2.186 84 Q HA 0.245 4.933 4.340 0.579 0.000 0.241 84 Q C 1.466 177.438 176.000 -0.046 0.000 0.849 84 Q CA -0.006 55.777 55.803 -0.033 0.000 1.053 84 Q CB 0.237 28.855 28.738 -0.200 0.000 1.146 84 Q HN 0.481 nan 8.270 nan 0.000 0.475 85 I N 0.184 120.713 120.570 -0.068 0.000 2.113 85 I HA -0.298 4.219 4.170 0.579 0.000 0.238 85 I C 2.284 178.389 176.117 -0.019 0.000 1.070 85 I CA 1.392 62.650 61.300 -0.070 0.000 1.332 85 I CB -0.003 37.836 38.000 -0.268 0.000 1.044 85 I HN 0.179 nan 8.210 nan 0.000 0.402 86 E N 0.608 120.760 120.200 -0.081 0.000 2.077 86 E HA -0.243 4.455 4.350 0.579 0.000 0.193 86 E C 2.060 178.707 176.600 0.077 0.000 0.989 86 E CA 1.692 58.067 56.400 -0.042 0.000 0.800 86 E CB -0.212 29.421 29.700 -0.112 0.000 0.746 86 E HN 0.534 nan 8.360 nan 0.000 0.452 87 H N -1.561 117.586 119.070 0.128 0.000 2.387 87 H HA -0.071 4.834 4.556 0.581 0.000 0.299 87 H C 1.863 177.306 175.328 0.191 0.000 1.099 87 H CA 1.521 57.679 56.048 0.184 0.000 1.315 87 H CB 0.130 30.035 29.762 0.237 0.000 1.380 87 H HN 0.138 nan 8.280 nan 0.000 0.513 88 T N 0.582 115.308 114.554 0.287 0.000 2.857 88 T HA -0.052 4.646 4.350 0.579 0.000 0.266 88 T C 2.101 177.010 174.700 0.349 0.000 1.048 88 T CA 0.630 62.906 62.100 0.292 0.000 1.139 88 T CB -0.075 68.936 68.868 0.238 0.000 0.874 88 T HN 0.202 nan 8.240 nan 0.000 0.455 89 L N 1.123 122.533 121.223 0.312 0.000 2.056 89 L HA -0.107 4.581 4.340 0.579 0.000 0.207 89 L C 2.573 179.569 176.870 0.210 0.000 1.078 89 L CA 0.883 55.882 54.840 0.265 0.000 0.749 89 L CB -0.690 41.473 42.059 0.173 0.000 0.901 89 L HN 0.184 nan 8.230 nan 0.000 0.433 90 N N 0.312 119.160 118.700 0.247 0.000 2.036 90 N HA -0.269 4.819 4.740 0.579 0.000 0.195 90 N C 1.739 177.444 175.510 0.326 0.000 1.037 90 N CA 1.697 54.930 53.050 0.306 0.000 0.855 90 N CB -0.336 38.359 38.487 0.346 0.000 1.033 90 N HN 0.400 nan 8.380 nan 0.000 0.423 91 E N 0.795 121.187 120.200 0.319 0.000 2.049 91 E HA -0.228 4.470 4.350 0.579 0.000 0.198 91 E C 1.894 178.638 176.600 0.239 0.000 1.007 91 E CA 1.287 57.884 56.400 0.329 0.000 0.809 91 E CB 0.025 29.905 29.700 0.300 0.000 0.749 91 E HN 0.162 nan 8.360 nan 0.000 0.450 92 K N 0.879 121.382 120.400 0.171 0.000 2.062 92 K HA -0.162 4.505 4.320 0.579 0.000 0.205 92 K C 2.314 178.891 176.600 -0.038 0.000 1.051 92 K CA 1.092 57.373 56.287 -0.010 0.000 0.941 92 K CB -0.223 32.099 32.500 -0.297 0.000 0.719 92 K HN 0.058 nan 8.250 nan 0.000 0.440 93 R N 0.525 121.039 120.500 0.023 0.000 2.081 93 R HA -0.040 4.648 4.340 0.579 0.000 0.235 93 R C 2.408 178.829 176.300 0.202 0.000 1.131 93 R CA 1.296 57.404 56.100 0.013 0.000 0.960 93 R CB -0.173 30.084 30.300 -0.072 0.000 0.856 93 R HN 0.201 nan 8.270 nan 0.000 0.436 94 I N 0.485 121.273 120.570 0.364 0.000 2.233 94 I HA -0.273 4.245 4.170 0.579 0.000 0.243 94 I C 2.369 178.636 176.117 0.250 0.000 1.093 94 I CA 0.917 62.505 61.300 0.481 0.000 1.380 94 I CB -0.200 38.138 38.000 0.563 0.000 1.067 94 I HN 0.243 nan 8.210 nan 0.000 0.413 95 L N 0.790 122.053 121.223 0.066 0.000 2.083 95 L HA -0.244 4.444 4.340 0.579 0.000 0.209 95 L C 2.683 179.522 176.870 -0.052 0.000 1.083 95 L CA 1.598 56.352 54.840 -0.144 0.000 0.752 95 L CB -0.331 41.633 42.059 -0.159 0.000 0.899 95 L HN 0.428 nan 8.230 nan 0.000 0.433 96 Q N -0.781 119.008 119.800 -0.019 0.000 2.369 96 Q HA -0.066 4.622 4.340 0.579 0.000 0.206 96 Q C 1.573 177.579 176.000 0.009 0.000 0.963 96 Q CA 1.446 57.229 55.803 -0.033 0.000 0.894 96 Q CB -0.314 28.379 28.738 -0.074 0.000 0.965 96 Q HN 0.338 nan 8.270 nan 0.000 0.475 97 A N 0.577 123.443 122.820 0.078 0.000 2.169 97 A HA 0.364 5.032 4.320 0.579 0.000 0.210 97 A C 0.832 178.607 177.584 0.319 0.000 1.168 97 A CA 0.247 52.339 52.037 0.092 0.000 0.813 97 A CB 0.093 19.019 19.000 -0.124 0.000 0.861 97 A HN 0.314 nan 8.150 nan 0.000 0.481 98 V N -1.507 118.609 119.914 0.336 0.000 2.997 98 V HA 0.542 5.010 4.120 0.579 0.000 0.311 98 V C -0.303 175.949 176.094 0.262 0.000 1.066 98 V CA -0.861 61.693 62.300 0.424 0.000 1.039 98 V CB 1.446 33.504 31.823 0.391 0.000 1.081 98 V HN 0.407 nan 8.190 nan 0.000 0.467 99 N N 0.988 119.857 118.700 0.283 0.000 2.752 99 N HA 0.400 5.488 4.740 0.579 0.000 0.268 99 N C -2.367 173.140 175.510 -0.004 0.000 1.190 99 N CA -0.314 52.807 53.050 0.119 0.000 0.897 99 N CB 1.583 40.149 38.487 0.131 0.000 1.515 99 N HN 0.737 nan 8.380 nan 0.000 0.567 100 F N 3.982 123.758 119.950 -0.290 0.000 2.650 100 F HA 0.480 5.337 4.527 0.549 0.000 0.310 100 F C -2.070 173.525 175.800 -0.342 0.000 1.112 100 F CA -1.535 56.211 58.000 -0.423 0.000 0.986 100 F CB 2.027 40.609 39.000 -0.698 0.000 1.285 100 F HN 0.250 nan 8.300 nan 0.000 0.440 101 P HA -0.093 nan 4.420 nan 0.000 0.219 101 P C 0.474 177.372 177.300 -0.671 0.000 1.146 101 P CA 1.511 64.019 63.100 -0.987 0.000 0.808 101 P CB 0.019 30.738 31.700 -1.636 0.000 0.779 102 F N -1.634 118.276 119.950 -0.067 0.000 2.668 102 F HA 0.284 4.865 4.527 0.090 0.000 0.297 102 F C 0.653 176.548 175.800 0.158 0.000 1.124 102 F CA -0.642 57.411 58.000 0.087 0.000 1.353 102 F CB -0.680 38.410 39.000 0.149 0.000 0.992 102 F HN -0.212 nan 8.300 nan 0.000 0.524 103 L N 0.548 121.914 121.223 0.238 0.000 2.313 103 L HA 0.460 5.148 4.340 0.579 0.000 0.283 103 L C -0.098 176.850 176.870 0.131 0.000 1.013 103 L CA -1.105 53.868 54.840 0.221 0.000 0.816 103 L CB 1.956 44.146 42.059 0.218 0.000 1.236 103 L HN -0.302 nan 8.230 nan 0.000 0.419 104 V N 3.195 123.196 119.914 0.146 0.000 2.557 104 V HA -0.077 4.390 4.120 0.579 0.000 0.301 104 V C 0.579 176.704 176.094 0.050 0.000 1.026 104 V CA 0.159 62.525 62.300 0.110 0.000 1.137 104 V CB 0.494 32.401 31.823 0.141 0.000 0.917 104 V HN 0.658 nan 8.190 nan 0.000 0.484 105 K N 4.414 124.839 120.400 0.042 0.000 2.234 105 K HA 0.390 5.058 4.320 0.579 0.000 0.282 105 K C -0.615 175.978 176.600 -0.011 0.000 1.039 105 K CA -0.783 55.506 56.287 0.003 0.000 0.928 105 K CB 0.966 33.466 32.500 -0.000 0.000 1.039 105 K HN 0.531 nan 8.250 nan 0.000 0.470 106 L N 4.613 125.804 121.223 -0.053 0.000 2.319 106 L HA 0.134 4.821 4.340 0.579 0.000 0.280 106 L C 0.758 177.532 176.870 -0.160 0.000 1.099 106 L CA 0.545 55.339 54.840 -0.076 0.000 0.828 106 L CB 1.007 43.022 42.059 -0.073 0.000 1.150 106 L HN 0.782 nan 8.230 nan 0.000 0.442 107 E N 4.122 124.167 120.200 -0.258 0.000 2.162 107 E HA 0.172 4.870 4.350 0.579 0.000 0.193 107 E C -0.572 175.498 176.600 -0.883 0.000 0.953 107 E CA 0.865 56.888 56.400 -0.629 0.000 0.849 107 E CB 0.309 29.506 29.700 -0.838 0.000 0.810 107 E HN 0.507 nan 8.360 nan 0.000 0.470 108 F N -0.497 119.412 119.950 -0.068 0.000 2.626 108 F HA 0.343 5.220 4.527 0.584 0.000 0.311 108 F C -0.097 175.742 175.800 0.065 0.000 1.088 108 F CA -1.047 56.984 58.000 0.052 0.000 0.949 108 F CB 1.878 40.988 39.000 0.183 0.000 1.322 108 F HN -0.283 nan 8.300 nan 0.000 0.461 109 S N 1.315 117.218 115.700 0.338 0.000 2.564 109 S HA 0.950 5.768 4.470 0.579 0.000 0.274 109 S C -1.330 173.519 174.600 0.415 0.000 1.124 109 S CA -0.633 57.695 58.200 0.213 0.000 0.869 109 S CB 2.389 65.585 63.200 -0.006 0.000 1.105 109 S HN 0.941 nan 8.310 nan 0.000 0.472 110 F N -1.354 118.826 119.950 0.384 0.000 2.926 110 F HA 0.817 5.692 4.527 0.580 0.000 0.321 110 F C -1.584 174.479 175.800 0.438 0.000 1.168 110 F CA -1.145 57.062 58.000 0.344 0.000 0.890 110 F CB 0.855 39.964 39.000 0.182 0.000 1.357 110 F HN 0.899 nan 8.300 nan 0.000 0.468 111 K N -0.193 120.520 120.400 0.522 0.000 2.512 111 K HA 0.745 5.413 4.320 0.579 0.000 0.263 111 K C -2.176 174.636 176.600 0.353 0.000 0.966 111 K CA -0.735 55.750 56.287 0.329 0.000 0.851 111 K CB 2.972 35.527 32.500 0.092 0.000 1.395 111 K HN 0.783 nan 8.250 nan 0.000 0.440 112 D N -0.583 119.991 120.400 0.289 0.000 2.846 112 D HA 0.155 5.143 4.640 0.579 0.000 0.273 112 D C 0.251 176.616 176.300 0.110 0.000 1.145 112 D CA -0.685 53.437 54.000 0.204 0.000 1.091 112 D CB 0.102 41.026 40.800 0.206 0.000 1.364 112 D HN 0.648 nan 8.370 nan 0.000 0.613 113 N N -1.013 117.742 118.700 0.090 0.000 2.149 113 N HA -0.125 4.962 4.740 0.579 0.000 0.188 113 N C 1.132 176.653 175.510 0.018 0.000 1.019 113 N CA 1.355 54.438 53.050 0.055 0.000 0.857 113 N CB 0.011 38.530 38.487 0.053 0.000 0.997 113 N HN 0.208 nan 8.380 nan 0.000 0.426 114 S N -0.675 115.029 115.700 0.006 0.000 2.527 114 S HA 0.180 4.998 4.470 0.579 0.000 0.227 114 S C 0.099 174.608 174.600 -0.152 0.000 1.059 114 S CA -0.100 58.072 58.200 -0.047 0.000 0.919 114 S CB 0.396 63.584 63.200 -0.022 0.000 0.805 114 S HN 0.251 nan 8.310 nan 0.000 0.500 115 N N 0.542 119.123 118.700 -0.198 0.000 2.405 115 N HA 0.536 5.624 4.740 0.579 0.000 0.285 115 N C -1.428 173.698 175.510 -0.641 0.000 1.262 115 N CA -0.455 52.310 53.050 -0.474 0.000 0.773 115 N CB 1.440 39.522 38.487 -0.675 0.000 1.490 115 N HN 0.052 nan 8.380 nan 0.000 0.486 116 L N 1.082 121.783 121.223 -0.870 0.000 2.325 116 L HA 0.538 5.225 4.340 0.579 0.000 0.278 116 L C -1.131 175.203 176.870 -0.894 0.000 1.023 116 L CA -0.770 53.498 54.840 -0.953 0.000 0.811 116 L CB 0.782 42.065 42.059 -1.294 0.000 1.249 116 L HN 0.418 nan 8.230 nan 0.000 0.431 117 Y N 2.278 122.290 120.300 -0.481 0.000 2.406 117 Y HA 0.616 5.512 4.550 0.577 0.000 0.340 117 Y C -0.261 175.461 175.900 -0.297 0.000 0.975 117 Y CA -0.693 57.092 58.100 -0.526 0.000 1.056 117 Y CB 2.071 39.833 38.460 -1.164 0.000 1.210 117 Y HN 0.406 nan 8.280 nan 0.000 0.448 118 M N 4.027 123.607 119.600 -0.033 0.000 2.142 118 M HA 0.480 5.308 4.480 0.579 0.000 0.299 118 M C -1.463 174.823 176.300 -0.022 0.000 0.960 118 M CA -0.755 54.556 55.300 0.019 0.000 0.920 118 M CB 1.801 34.450 32.600 0.083 0.000 1.541 118 M HN 0.321 nan 8.290 nan 0.000 0.429 119 V N 5.132 125.036 119.914 -0.015 0.000 2.350 119 V HA 0.517 4.985 4.120 0.579 0.000 0.276 119 V C -0.040 176.041 176.094 -0.021 0.000 1.028 119 V CA -0.178 62.099 62.300 -0.038 0.000 0.860 119 V CB 1.135 32.919 31.823 -0.065 0.000 0.990 119 V HN 0.894 nan 8.190 nan 0.000 0.453 120 M N 2.377 122.011 119.600 0.057 0.000 2.761 120 M HA 0.503 5.330 4.480 0.579 0.000 0.305 120 M C 0.016 176.492 176.300 0.294 0.000 1.235 120 M CA -0.712 54.653 55.300 0.109 0.000 0.850 120 M CB 1.973 34.638 32.600 0.109 0.000 1.744 120 M HN 0.576 nan 8.290 nan 0.000 0.480 121 E N 0.952 121.319 120.200 0.279 0.000 2.502 121 E HA -0.093 4.605 4.350 0.579 0.000 0.261 121 E C -1.620 175.182 176.600 0.336 0.000 0.974 121 E CA 0.163 56.767 56.400 0.340 0.000 0.936 121 E CB 0.575 30.395 29.700 0.200 0.000 0.926 121 E HN 0.439 nan 8.360 nan 0.000 0.459 122 Y N 4.604 125.023 120.300 0.199 0.000 2.336 122 Y HA 0.299 5.205 4.550 0.594 0.000 0.335 122 Y C -0.970 175.034 175.900 0.173 0.000 1.046 122 Y CA -0.795 57.399 58.100 0.156 0.000 1.198 122 Y CB 0.809 39.346 38.460 0.128 0.000 1.182 122 Y HN 0.196 nan 8.280 nan 0.000 0.502 123 V N 10.221 129.975 119.914 -0.265 0.000 2.293 123 V HA 0.249 4.716 4.120 0.579 0.000 0.275 123 V C -1.778 174.122 176.094 -0.323 0.000 1.021 123 V CA -1.327 60.860 62.300 -0.189 0.000 0.815 123 V CB 1.165 33.028 31.823 0.066 0.000 1.025 123 V HN 0.745 nan 8.190 nan 0.000 0.448 124 P HA 0.034 nan 4.420 nan 0.000 0.236 124 P C 1.421 178.806 177.300 0.142 0.000 1.177 124 P CA 0.675 63.664 63.100 -0.186 0.000 0.773 124 P CB 0.441 32.145 31.700 0.006 0.000 0.878 125 G N -0.401 108.456 108.800 0.094 0.000 2.744 125 G HA2 0.308 4.616 3.960 0.579 0.000 0.211 125 G HA3 0.308 4.616 3.960 0.579 0.000 0.211 125 G C 0.802 175.769 174.900 0.112 0.000 1.143 125 G CA 0.455 45.627 45.100 0.121 0.000 0.788 125 G HN 0.615 nan 8.290 nan 0.000 0.534 126 G N -0.409 108.255 108.800 -0.227 0.000 2.756 126 G HA2 -0.145 4.163 3.960 0.579 0.000 0.678 126 G HA3 -0.145 4.163 3.960 0.579 0.000 0.678 126 G C -0.494 174.345 174.900 -0.102 0.000 1.349 126 G CA -0.562 44.119 45.100 -0.699 0.000 0.847 126 G HN 0.425 nan 8.290 nan 0.000 0.548 127 E N 0.054 120.208 120.200 -0.077 0.000 2.354 127 E HA 0.313 5.011 4.350 0.579 0.000 0.269 127 E C 1.739 178.466 176.600 0.211 0.000 1.036 127 E CA -0.079 56.409 56.400 0.147 0.000 0.876 127 E CB 1.098 30.929 29.700 0.218 0.000 1.009 127 E HN 0.573 nan 8.360 nan 0.000 0.416 128 M N 3.641 123.373 119.600 0.220 0.000 2.108 128 M HA -0.249 4.578 4.480 0.579 0.000 0.257 128 M C 1.804 178.240 176.300 0.227 0.000 1.071 128 M CA 1.753 57.191 55.300 0.231 0.000 1.093 128 M CB -0.169 32.489 32.600 0.096 0.000 1.345 128 M HN 0.738 nan 8.290 nan 0.000 0.403 129 F N 0.798 120.786 119.950 0.063 0.000 2.087 129 F HA -0.311 4.560 4.527 0.573 0.000 0.299 129 F C 2.173 177.964 175.800 -0.015 0.000 1.100 129 F CA 2.461 60.476 58.000 0.024 0.000 1.226 129 F CB -0.716 38.304 39.000 0.034 0.000 0.983 129 F HN 0.203 nan 8.300 nan 0.000 0.479 130 S N -0.481 115.209 115.700 -0.016 0.000 2.356 130 S HA -0.214 4.603 4.470 0.579 0.000 0.223 130 S C 1.847 176.258 174.600 -0.315 0.000 1.032 130 S CA 1.370 59.428 58.200 -0.236 0.000 1.005 130 S CB -0.708 62.348 63.200 -0.240 0.000 0.867 130 S HN 0.564 nan 8.310 nan 0.000 0.449 131 H N 0.341 119.373 119.070 -0.064 0.000 2.395 131 H HA 0.089 4.991 4.556 0.577 0.000 0.299 131 H C 2.232 177.529 175.328 -0.051 0.000 1.070 131 H CA 1.022 57.033 56.048 -0.060 0.000 1.356 131 H CB -0.548 29.174 29.762 -0.067 0.000 1.401 131 H HN 0.227 nan 8.280 nan 0.000 0.524 132 L N 1.313 122.540 121.223 0.006 0.000 2.017 132 L HA -0.128 4.559 4.340 0.579 0.000 0.208 132 L C 2.434 179.101 176.870 -0.338 0.000 1.073 132 L CA 1.455 56.082 54.840 -0.354 0.000 0.745 132 L CB -0.286 41.469 42.059 -0.506 0.000 0.894 132 L HN -0.047 nan 8.230 nan 0.000 0.432 133 R N -0.374 119.887 120.500 -0.398 0.000 2.075 133 R HA -0.137 4.551 4.340 0.579 0.000 0.232 133 R C 2.404 178.565 176.300 -0.231 0.000 1.126 133 R CA 1.606 57.479 56.100 -0.379 0.000 0.963 133 R CB -0.759 29.187 30.300 -0.590 0.000 0.858 133 R HN 0.449 nan 8.270 nan 0.000 0.435 134 R N 0.539 120.922 120.500 -0.194 0.000 2.070 134 R HA -0.047 4.640 4.340 0.579 0.000 0.233 134 R C 2.186 178.442 176.300 -0.073 0.000 1.137 134 R CA 1.307 57.340 56.100 -0.112 0.000 0.945 134 R CB -0.123 30.125 30.300 -0.087 0.000 0.845 134 R HN 0.057 nan 8.270 nan 0.000 0.430 135 I N -0.447 120.092 120.570 -0.052 0.000 2.394 135 I HA -0.054 4.464 4.170 0.579 0.000 0.251 135 I C 1.881 177.971 176.117 -0.044 0.000 1.136 135 I CA 1.800 63.091 61.300 -0.016 0.000 1.425 135 I CB -0.693 37.341 38.000 0.057 0.000 1.079 135 I HN 0.709 nan 8.210 nan 0.000 0.425 136 G N 1.532 110.270 108.800 -0.103 0.000 3.047 136 G HA2 -0.226 4.082 3.960 0.579 0.000 0.203 136 G HA3 -0.226 4.082 3.960 0.579 0.000 0.203 136 G C 0.552 175.353 174.900 -0.165 0.000 1.444 136 G CA 0.115 45.150 45.100 -0.109 0.000 1.020 136 G HN 0.526 nan 8.290 nan 0.000 0.563 137 R N -0.867 119.540 120.500 -0.155 0.000 2.752 137 R HA 0.743 5.431 4.340 0.579 0.000 0.271 137 R C -1.470 174.786 176.300 -0.073 0.000 1.026 137 R CA -0.985 54.981 56.100 -0.224 0.000 0.901 137 R CB 0.662 30.893 30.300 -0.115 0.000 1.243 137 R HN 0.247 nan 8.270 nan 0.000 0.463 138 F N 0.824 120.697 119.950 -0.128 0.000 2.458 138 F HA 0.439 5.313 4.527 0.577 0.000 0.330 138 F C 0.895 176.649 175.800 -0.077 0.000 1.082 138 F CA -1.285 56.600 58.000 -0.193 0.000 0.995 138 F CB 1.899 40.652 39.000 -0.411 0.000 1.170 138 F HN 0.749 nan 8.300 nan 0.000 0.478 139 S N 0.588 116.394 115.700 0.177 0.000 2.589 139 S HA 0.092 4.910 4.470 0.579 0.000 0.265 139 S C 0.920 175.585 174.600 0.108 0.000 1.342 139 S CA -0.428 57.828 58.200 0.093 0.000 1.005 139 S CB 0.644 63.874 63.200 0.051 0.000 0.909 139 S HN 0.695 nan 8.310 nan 0.000 0.555 140 E N 1.248 121.493 120.200 0.075 0.000 2.077 140 E HA -0.078 4.619 4.350 0.579 0.000 0.193 140 E C -0.773 175.805 176.600 -0.037 0.000 0.989 140 E CA 1.263 57.738 56.400 0.125 0.000 0.800 140 E CB -1.260 28.541 29.700 0.167 0.000 0.746 140 E HN 0.601 nan 8.360 nan 0.000 0.452 141 P HA -0.179 nan 4.420 nan 0.000 0.215 141 P C 1.064 178.275 177.300 -0.149 0.000 1.153 141 P CA 1.299 64.272 63.100 -0.212 0.000 0.853 141 P CB -0.055 31.528 31.700 -0.194 0.000 0.788 142 H N -0.524 118.416 119.070 -0.217 0.000 2.293 142 H HA -0.092 4.806 4.556 0.571 0.000 0.300 142 H C 1.914 177.084 175.328 -0.263 0.000 1.082 142 H CA 1.277 57.124 56.048 -0.334 0.000 1.308 142 H CB -0.230 29.343 29.762 -0.314 0.000 1.375 142 H HN -0.019 nan 8.280 nan 0.000 0.495 143 A N 1.227 124.141 122.820 0.158 0.000 1.908 143 A HA -0.219 4.449 4.320 0.579 0.000 0.218 143 A C 2.384 180.152 177.584 0.307 0.000 1.181 143 A CA 1.673 53.897 52.037 0.312 0.000 0.627 143 A CB -0.712 18.505 19.000 0.362 0.000 0.818 143 A HN 0.540 nan 8.150 nan 0.000 0.445 144 R N -1.640 118.913 120.500 0.088 0.000 2.096 144 R HA -0.164 4.524 4.340 0.579 0.000 0.235 144 R C 1.961 178.263 176.300 0.002 0.000 1.127 144 R CA 1.824 57.812 56.100 -0.186 0.000 0.968 144 R CB -0.492 29.275 30.300 -0.889 0.000 0.861 144 R HN 0.474 nan 8.270 nan 0.000 0.440 145 F N 0.793 120.603 119.950 -0.234 0.000 2.069 145 F HA -0.256 4.636 4.527 0.609 0.000 0.298 145 F C 1.540 177.242 175.800 -0.163 0.000 1.113 145 F CA 1.571 59.389 58.000 -0.303 0.000 1.214 145 F CB -0.551 38.142 39.000 -0.513 0.000 0.978 145 F HN -0.004 nan 8.300 nan 0.000 0.474 146 Y N 0.521 120.792 120.300 -0.049 0.000 2.181 146 Y HA -0.070 4.822 4.550 0.570 0.000 0.288 146 Y C 2.689 178.557 175.900 -0.053 0.000 1.146 146 Y CA 0.729 58.753 58.100 -0.127 0.000 1.164 146 Y CB -1.718 36.800 38.460 0.096 0.000 0.982 146 Y HN 0.176 nan 8.280 nan 0.000 0.515 147 A N 0.180 123.187 122.820 0.312 0.000 1.908 147 A HA -0.133 4.535 4.320 0.579 0.000 0.218 147 A C 2.524 180.314 177.584 0.345 0.000 1.181 147 A CA 1.980 54.257 52.037 0.400 0.000 0.627 147 A CB -1.216 18.179 19.000 0.658 0.000 0.818 147 A HN 0.393 nan 8.150 nan 0.000 0.445 148 A N -0.642 122.325 122.820 0.245 0.000 1.940 148 A HA -0.239 4.428 4.320 0.579 0.000 0.219 148 A C 2.101 179.770 177.584 0.141 0.000 1.176 148 A CA 1.766 53.861 52.037 0.096 0.000 0.631 148 A CB -0.579 18.195 19.000 -0.377 0.000 0.814 148 A HN 0.670 nan 8.150 nan 0.000 0.446 149 Q N -0.686 119.022 119.800 -0.152 0.000 2.124 149 Q HA -0.112 4.576 4.340 0.579 0.000 0.202 149 Q C 1.932 177.901 176.000 -0.051 0.000 0.977 149 Q CA 1.251 56.851 55.803 -0.339 0.000 0.850 149 Q CB -0.243 27.950 28.738 -0.908 0.000 0.901 149 Q HN 0.605 nan 8.270 nan 0.000 0.429 150 I N -0.008 120.521 120.570 -0.069 0.000 2.252 150 I HA -0.193 4.325 4.170 0.579 0.000 0.245 150 I C 2.271 178.278 176.117 -0.184 0.000 1.102 150 I CA 1.010 62.166 61.300 -0.239 0.000 1.385 150 I CB -1.144 36.685 38.000 -0.285 0.000 1.064 150 I HN 0.058 nan 8.210 nan 0.000 0.414 151 V N 1.142 121.136 119.914 0.133 0.000 2.332 151 V HA -0.262 4.206 4.120 0.579 0.000 0.248 151 V C 2.623 178.883 176.094 0.275 0.000 1.055 151 V CA 1.596 64.089 62.300 0.320 0.000 1.038 151 V CB -0.547 31.427 31.823 0.252 0.000 0.651 151 V HN 0.326 nan 8.190 nan 0.000 0.450 152 L N -0.587 120.825 121.223 0.315 0.000 2.093 152 L HA -0.138 4.550 4.340 0.579 0.000 0.208 152 L C 2.614 179.665 176.870 0.301 0.000 1.085 152 L CA 1.778 56.853 54.840 0.393 0.000 0.755 152 L CB -0.924 41.541 42.059 0.677 0.000 0.904 152 L HN 0.349 nan 8.230 nan 0.000 0.435 153 T N -0.306 114.430 114.554 0.305 0.000 2.746 153 T HA -0.138 4.559 4.350 0.579 0.000 0.267 153 T C 1.682 176.393 174.700 0.018 0.000 1.039 153 T CA 1.243 63.392 62.100 0.082 0.000 1.142 153 T CB -0.212 68.756 68.868 0.167 0.000 0.866 153 T HN 0.062 nan 8.240 nan 0.000 0.444 154 F N 1.460 121.284 119.950 -0.210 0.000 2.163 154 F HA 0.096 4.984 4.527 0.602 0.000 0.297 154 F C 2.469 177.973 175.800 -0.494 0.000 1.094 154 F CA 0.204 57.836 58.000 -0.613 0.000 1.290 154 F CB -1.096 37.308 39.000 -0.994 0.000 1.017 154 F HN 0.270 nan 8.300 nan 0.000 0.483 155 E N -0.459 119.818 120.200 0.129 0.000 2.065 155 E HA -0.340 4.358 4.350 0.579 0.000 0.201 155 E C 2.303 178.912 176.600 0.015 0.000 1.016 155 E CA 1.885 58.369 56.400 0.140 0.000 0.818 155 E CB -0.566 29.219 29.700 0.142 0.000 0.749 155 E HN 0.432 nan 8.360 nan 0.000 0.453 156 Y N 0.984 121.144 120.300 -0.233 0.000 2.089 156 Y HA -0.230 4.683 4.550 0.604 0.000 0.282 156 Y C 2.034 177.777 175.900 -0.262 0.000 1.139 156 Y CA 2.009 59.898 58.100 -0.352 0.000 1.123 156 Y CB -0.417 37.463 38.460 -0.967 0.000 0.980 156 Y HN 0.035 nan 8.280 nan 0.000 0.493 157 L N -0.703 120.363 121.223 -0.260 0.000 2.012 157 L HA -0.292 4.396 4.340 0.579 0.000 0.210 157 L C 2.552 179.294 176.870 -0.214 0.000 1.073 157 L CA 1.616 56.298 54.840 -0.263 0.000 0.748 157 L CB -0.912 41.130 42.059 -0.029 0.000 0.891 157 L HN 0.321 nan 8.230 nan 0.000 0.431 158 H N -0.425 118.523 119.070 -0.203 0.000 2.387 158 H HA -0.128 4.782 4.556 0.589 0.000 0.299 158 H C 2.619 177.831 175.328 -0.193 0.000 1.090 158 H CA 1.403 57.346 56.048 -0.176 0.000 1.332 158 H CB -0.591 29.133 29.762 -0.065 0.000 1.386 158 H HN 0.408 nan 8.280 nan 0.000 0.516 159 S N 0.484 116.129 115.700 -0.092 0.000 2.419 159 S HA -0.091 4.726 4.470 0.579 0.000 0.233 159 S C 1.802 176.231 174.600 -0.284 0.000 1.016 159 S CA 0.825 58.928 58.200 -0.163 0.000 0.974 159 S CB -0.577 62.526 63.200 -0.162 0.000 0.786 159 S HN 0.376 nan 8.310 nan 0.000 0.492 160 L N 1.345 122.293 121.223 -0.458 0.000 2.627 160 L HA 0.196 4.884 4.340 0.579 0.000 0.232 160 L C -0.122 176.452 176.870 -0.494 0.000 1.150 160 L CA 0.081 54.541 54.840 -0.633 0.000 0.917 160 L CB -0.663 40.695 42.059 -1.169 0.000 1.104 160 L HN 0.197 nan 8.230 nan 0.000 0.445 161 D N 0.268 120.483 120.400 -0.307 0.000 2.945 161 D HA -0.177 4.811 4.640 0.579 0.000 0.225 161 D C -0.077 176.091 176.300 -0.220 0.000 1.158 161 D CA 0.794 54.654 54.000 -0.233 0.000 0.805 161 D CB -1.395 39.279 40.800 -0.211 0.000 1.098 161 D HN 0.315 nan 8.370 nan 0.000 0.426 162 L N 0.557 121.656 121.223 -0.207 0.000 2.309 162 L HA 0.536 5.223 4.340 0.579 0.000 0.282 162 L C 0.841 177.690 176.870 -0.036 0.000 1.036 162 L CA -0.713 54.061 54.840 -0.111 0.000 0.806 162 L CB 1.442 43.447 42.059 -0.090 0.000 1.220 162 L HN -0.120 nan 8.230 nan 0.000 0.429 163 I N 1.672 122.212 120.570 -0.049 0.000 2.412 163 I HA 0.143 4.661 4.170 0.579 0.000 0.296 163 I C 0.077 176.181 176.117 -0.021 0.000 0.987 163 I CA -0.475 60.784 61.300 -0.069 0.000 1.180 163 I CB 1.895 39.828 38.000 -0.112 0.000 1.340 163 I HN 0.583 nan 8.210 nan 0.000 0.455 164 Y N 5.435 125.610 120.300 -0.209 0.000 2.205 164 Y HA 0.101 5.019 4.550 0.614 0.000 0.292 164 Y C 1.391 177.219 175.900 -0.120 0.000 1.119 164 Y CA 0.902 58.856 58.100 -0.243 0.000 1.117 164 Y CB 0.249 38.556 38.460 -0.255 0.000 1.037 164 Y HN 0.542 nan 8.280 nan 0.000 0.510 165 R N -0.087 120.241 120.500 -0.286 0.000 3.919 165 R HA -0.206 4.482 4.340 0.579 0.000 0.412 165 R C -0.757 175.421 176.300 -0.202 0.000 1.102 165 R CA 1.027 57.006 56.100 -0.201 0.000 1.082 165 R CB -2.134 28.092 30.300 -0.122 0.000 1.671 165 R HN 0.413 nan 8.270 nan 0.000 0.540 166 D N 0.244 120.376 120.400 -0.447 0.000 3.007 166 D HA 0.128 5.115 4.640 0.579 0.000 0.363 166 D C -0.893 175.448 176.300 0.068 0.000 1.474 166 D CA -0.436 53.461 54.000 -0.171 0.000 0.767 166 D CB 0.353 41.043 40.800 -0.184 0.000 1.227 166 D HN 0.046 nan 8.370 nan 0.000 0.471 167 L N 2.334 123.747 121.223 0.318 0.000 2.534 167 L HA 0.257 4.944 4.340 0.579 0.000 0.271 167 L C -0.043 176.732 176.870 -0.158 0.000 1.178 167 L CA 0.972 56.026 54.840 0.357 0.000 0.907 167 L CB -0.219 42.136 42.059 0.493 0.000 1.164 167 L HN 0.222 nan 8.230 nan 0.000 0.482 168 K N 3.110 123.395 120.400 -0.192 0.000 2.625 168 K HA 0.426 5.094 4.320 0.579 0.000 0.284 168 K C -2.800 173.749 176.600 -0.086 0.000 0.984 168 K CA -1.446 54.555 56.287 -0.477 0.000 0.865 168 K CB 0.718 32.892 32.500 -0.544 0.000 1.468 168 K HN 0.028 nan 8.250 nan 0.000 0.407 169 P HA -0.158 nan 4.420 nan 0.000 0.219 169 P C 0.309 177.714 177.300 0.175 0.000 1.146 169 P CA 1.288 64.476 63.100 0.146 0.000 0.808 169 P CB 0.159 32.002 31.700 0.239 0.000 0.779 170 E N -0.979 119.284 120.200 0.105 0.000 2.268 170 E HA -0.099 4.599 4.350 0.579 0.000 0.195 170 E C 1.126 177.765 176.600 0.066 0.000 0.995 170 E CA 0.775 57.187 56.400 0.020 0.000 0.836 170 E CB -0.595 29.003 29.700 -0.171 0.000 0.763 170 E HN 0.236 nan 8.360 nan 0.000 0.491 171 N N -0.185 118.563 118.700 0.080 0.000 2.235 171 N HA 0.130 5.218 4.740 0.579 0.000 0.209 171 N C -0.751 174.847 175.510 0.145 0.000 1.122 171 N CA 0.174 53.302 53.050 0.129 0.000 0.845 171 N CB 0.575 39.166 38.487 0.174 0.000 1.004 171 N HN 0.096 nan 8.380 nan 0.000 0.499 172 L N 1.150 122.446 121.223 0.121 0.000 2.325 172 L HA 0.502 5.190 4.340 0.579 0.000 0.281 172 L C -0.447 176.493 176.870 0.116 0.000 1.004 172 L CA -0.546 54.351 54.840 0.095 0.000 0.823 172 L CB 1.806 43.884 42.059 0.032 0.000 1.236 172 L HN -0.254 nan 8.230 nan 0.000 0.415 173 L N 4.122 125.426 121.223 0.134 0.000 2.325 173 L HA 0.538 5.226 4.340 0.579 0.000 0.278 173 L C -0.408 176.540 176.870 0.130 0.000 1.023 173 L CA -0.839 54.099 54.840 0.164 0.000 0.811 173 L CB 2.143 44.327 42.059 0.208 0.000 1.249 173 L HN 0.385 nan 8.230 nan 0.000 0.431 174 I N 1.867 122.522 120.570 0.142 0.000 2.321 174 I HA 0.202 4.720 4.170 0.579 0.000 0.291 174 I C -0.055 176.135 176.117 0.122 0.000 0.998 174 I CA -0.641 60.741 61.300 0.136 0.000 1.227 174 I CB 0.886 38.984 38.000 0.164 0.000 1.368 174 I HN 0.570 nan 8.210 nan 0.000 0.466 175 D N 4.887 125.365 120.400 0.130 0.000 2.451 175 D HA 0.127 5.115 4.640 0.579 0.000 0.259 175 D C 0.607 176.933 176.300 0.044 0.000 1.201 175 D CA -0.393 53.660 54.000 0.089 0.000 1.028 175 D CB 0.658 41.521 40.800 0.104 0.000 1.095 175 D HN 0.453 nan 8.370 nan 0.000 0.539 176 Q N -1.190 118.608 119.800 -0.004 0.000 2.291 176 Q HA -0.148 4.539 4.340 0.579 0.000 0.206 176 Q C 1.547 177.505 176.000 -0.069 0.000 0.976 176 Q CA 1.234 56.992 55.803 -0.074 0.000 0.875 176 Q CB -0.117 28.513 28.738 -0.180 0.000 0.927 176 Q HN 0.540 nan 8.270 nan 0.000 0.450 177 Q N -1.075 118.734 119.800 0.016 0.000 2.403 177 Q HA 0.107 4.795 4.340 0.579 0.000 0.203 177 Q C 0.776 176.879 176.000 0.171 0.000 0.932 177 Q CA 0.392 56.247 55.803 0.087 0.000 0.945 177 Q CB 0.769 29.586 28.738 0.131 0.000 1.045 177 Q HN 0.503 nan 8.270 nan 0.000 0.511 178 G N 0.272 109.135 108.800 0.105 0.000 2.159 178 G HA2 -0.298 4.009 3.960 0.579 0.000 0.256 178 G HA3 -0.298 4.009 3.960 0.579 0.000 0.256 178 G C -0.323 174.739 174.900 0.269 0.000 0.977 178 G CA -0.102 45.049 45.100 0.084 0.000 0.652 178 G HN 0.289 nan 8.290 nan 0.000 0.531 179 Y N -0.055 120.391 120.300 0.242 0.000 2.316 179 Y HA 0.625 5.476 4.550 0.502 0.000 0.324 179 Y C 1.181 177.170 175.900 0.149 0.000 1.267 179 Y CA -1.188 57.049 58.100 0.228 0.000 1.311 179 Y CB 0.609 39.186 38.460 0.196 0.000 1.267 179 Y HN 0.025 nan 8.280 nan 0.000 0.516 180 I N 2.280 122.956 120.570 0.176 0.000 2.519 180 I HA 0.130 4.648 4.170 0.579 0.000 0.287 180 I C -0.272 175.974 176.117 0.214 0.000 1.047 180 I CA -0.611 60.744 61.300 0.092 0.000 1.381 180 I CB 0.698 38.663 38.000 -0.058 0.000 1.417 180 I HN 0.535 nan 8.210 nan 0.000 0.540 181 Q N 4.694 124.601 119.800 0.179 0.000 2.292 181 Q HA 0.434 5.122 4.340 0.579 0.000 0.270 181 Q C -1.104 175.003 176.000 0.178 0.000 1.024 181 Q CA -0.735 55.191 55.803 0.205 0.000 0.768 181 Q CB 2.946 31.793 28.738 0.182 0.000 1.250 181 Q HN 0.322 nan 8.270 nan 0.000 0.447 182 V N 2.168 122.198 119.914 0.194 0.000 2.498 182 V HA 0.344 4.812 4.120 0.579 0.000 0.279 182 V C 0.374 176.635 176.094 0.278 0.000 1.048 182 V CA 0.139 62.542 62.300 0.172 0.000 0.967 182 V CB 1.353 33.217 31.823 0.068 0.000 0.988 182 V HN 0.757 nan 8.190 nan 0.000 0.473 183 T N 2.618 117.345 114.554 0.288 0.000 2.907 183 T HA 0.477 5.174 4.350 0.579 0.000 0.290 183 T C -0.893 174.052 174.700 0.408 0.000 1.066 183 T CA -0.239 62.067 62.100 0.343 0.000 1.012 183 T CB 1.233 70.243 68.868 0.236 0.000 1.184 183 T HN 0.916 nan 8.240 nan 0.000 0.522 184 D N 0.934 121.574 120.400 0.400 0.000 4.520 184 D HA -0.144 4.844 4.640 0.579 0.000 0.245 184 D C -0.777 175.768 176.300 0.408 0.000 1.068 184 D CA 0.281 54.465 54.000 0.307 0.000 1.211 184 D CB -0.884 39.988 40.800 0.120 0.000 0.818 184 D HN 0.443 nan 8.370 nan 0.000 0.392 185 F N 1.024 121.078 119.950 0.174 0.000 2.668 185 F HA 0.325 5.184 4.527 0.552 0.000 0.297 185 F C 2.155 177.997 175.800 0.071 0.000 1.124 185 F CA 0.328 58.442 58.000 0.191 0.000 1.353 185 F CB 0.574 39.724 39.000 0.251 0.000 0.992 185 F HN 0.391 nan 8.300 nan 0.000 0.524 186 G N -0.377 108.446 108.800 0.038 0.000 2.448 186 G HA2 -0.255 4.052 3.960 0.579 0.000 0.219 186 G HA3 -0.255 4.052 3.960 0.579 0.000 0.219 186 G C 1.187 175.988 174.900 -0.165 0.000 1.127 186 G CA 0.776 45.826 45.100 -0.084 0.000 0.766 186 G HN 0.271 nan 8.290 nan 0.000 0.552 187 F N 1.087 120.960 119.950 -0.129 0.000 2.678 187 F HA 0.581 5.456 4.527 0.579 0.000 0.305 187 F C 1.476 177.179 175.800 -0.162 0.000 1.090 187 F CA -1.290 56.555 58.000 -0.258 0.000 1.272 187 F CB -0.228 38.583 39.000 -0.315 0.000 1.060 187 F HN 0.134 nan 8.300 nan 0.000 0.576 188 A N 1.349 124.204 122.820 0.057 0.000 2.462 188 A HA 0.427 5.095 4.320 0.579 0.000 0.243 188 A C 0.310 178.016 177.584 0.204 0.000 1.076 188 A CA 0.012 52.100 52.037 0.085 0.000 0.773 188 A CB 0.246 19.337 19.000 0.152 0.000 1.010 188 A HN 0.292 nan 8.150 nan 0.000 0.493 189 K N 1.291 121.783 120.400 0.154 0.000 2.525 189 K HA 0.392 5.059 4.320 0.579 0.000 0.254 189 K C -0.890 175.761 176.600 0.086 0.000 0.934 189 K CA -0.615 55.772 56.287 0.166 0.000 0.802 189 K CB 1.605 34.186 32.500 0.135 0.000 1.295 189 K HN 0.760 nan 8.250 nan 0.000 0.433 190 R N 3.229 123.786 120.500 0.094 0.000 2.196 190 R HA 0.385 5.073 4.340 0.579 0.000 0.340 190 R C -1.514 174.769 176.300 -0.027 0.000 1.043 190 R CA -0.392 55.672 56.100 -0.060 0.000 0.883 190 R CB 1.096 31.221 30.300 -0.292 0.000 1.078 190 R HN 0.331 nan 8.270 nan 0.000 0.462 191 V N 4.979 124.844 119.914 -0.081 0.000 2.711 191 V HA 0.362 4.830 4.120 0.579 0.000 0.304 191 V C -1.360 174.665 176.094 -0.116 0.000 1.097 191 V CA -0.863 61.388 62.300 -0.081 0.000 0.906 191 V CB 2.009 33.767 31.823 -0.107 0.000 1.015 191 V HN 0.750 nan 8.190 nan 0.000 0.427 192 K N 5.182 125.528 120.400 -0.090 0.000 2.227 192 K HA 0.724 5.392 4.320 0.579 0.000 0.280 192 K C 0.662 177.199 176.600 -0.106 0.000 1.041 192 K CA 0.470 56.701 56.287 -0.093 0.000 0.905 192 K CB 1.482 33.945 32.500 -0.061 0.000 1.068 192 K HN 1.397 nan 8.250 nan 0.000 0.470 193 G N 2.821 111.544 108.800 -0.128 0.000 2.498 193 G HA2 -0.289 4.019 3.960 0.579 0.000 0.251 193 G HA3 -0.289 4.019 3.960 0.579 0.000 0.251 193 G C -0.639 174.102 174.900 -0.264 0.000 1.170 193 G CA -0.563 44.444 45.100 -0.156 0.000 0.944 193 G HN 0.590 nan 8.290 nan 0.000 0.567 194 R N -0.050 120.229 120.500 -0.370 0.000 2.540 194 R HA 0.698 5.386 4.340 0.579 0.000 0.287 194 R C -0.193 175.471 176.300 -1.060 0.000 0.980 194 R CA 0.104 55.792 56.100 -0.687 0.000 0.966 194 R CB 1.782 31.634 30.300 -0.747 0.000 1.106 194 R HN 0.693 nan 8.270 nan 0.000 0.480 195 T N 0.607 114.395 114.554 -1.276 0.000 2.865 195 T HA 0.586 5.283 4.350 0.579 0.000 0.294 195 T C -1.333 172.556 174.700 -1.352 0.000 1.119 195 T CA -0.587 60.795 62.100 -1.197 0.000 1.007 195 T CB 0.922 69.425 68.868 -0.609 0.000 1.225 195 T HN 0.434 nan 8.240 nan 0.000 0.515 199 C N 1.425 120.528 119.300 -0.328 0.000 3.321 199 C HA 1.046 5.854 4.460 0.579 0.000 0.329 199 C C 0.362 175.009 174.990 -0.570 0.000 1.394 199 C CA 0.253 58.861 59.018 -0.683 0.000 1.291 199 C CB 1.105 28.008 27.740 -1.395 0.000 1.606 199 C HN 1.647 nan 8.230 nan 0.000 0.463 200 G N 0.529 109.001 108.800 -0.547 0.000 2.270 200 G HA2 0.452 4.760 3.960 0.579 0.000 0.268 200 G HA3 0.452 4.760 3.960 0.579 0.000 0.268 200 G C -0.968 174.006 174.900 0.123 0.000 1.312 200 G CA 0.043 45.092 45.100 -0.086 0.000 1.050 200 G HN 1.415 nan 8.290 nan 0.000 0.474 201 T N 2.427 117.081 114.554 0.166 0.000 2.848 201 T HA 0.602 5.299 4.350 0.579 0.000 0.285 201 T C -1.593 173.274 174.700 0.278 0.000 0.995 201 T CA -0.644 61.584 62.100 0.214 0.000 0.970 201 T CB 2.534 71.517 68.868 0.192 0.000 0.976 201 T HN 0.263 nan 8.240 nan 0.000 0.441 202 P HA -0.172 nan 4.420 nan 0.000 0.217 202 P C 1.210 178.698 177.300 0.314 0.000 1.162 202 P CA 1.276 64.578 63.100 0.337 0.000 0.901 202 P CB 0.269 32.075 31.700 0.177 0.000 0.793 203 E N -2.468 117.918 120.200 0.310 0.000 2.267 203 E HA -0.177 4.520 4.350 0.579 0.000 0.197 203 E C 1.318 178.029 176.600 0.184 0.000 0.998 203 E CA 1.124 57.685 56.400 0.268 0.000 0.830 203 E CB -0.644 29.221 29.700 0.276 0.000 0.751 203 E HN 0.470 nan 8.360 nan 0.000 0.491 204 Y N -0.651 119.819 120.300 0.283 0.000 2.467 204 Y HA 0.245 5.146 4.550 0.584 0.000 0.250 204 Y C 0.211 176.292 175.900 0.302 0.000 1.155 204 Y CA -0.313 57.981 58.100 0.324 0.000 1.249 204 Y CB 0.439 39.053 38.460 0.257 0.000 1.146 204 Y HN -0.120 nan 8.280 nan 0.000 0.524 205 L N 1.105 122.479 121.223 0.251 0.000 2.410 205 L HA 0.270 4.957 4.340 0.579 0.000 0.273 205 L C 0.756 177.462 176.870 -0.275 0.000 1.144 205 L CA -0.611 54.219 54.840 -0.017 0.000 0.863 205 L CB 0.367 42.373 42.059 -0.088 0.000 1.140 205 L HN 0.092 nan 8.230 nan 0.000 0.463 206 A N 6.291 128.758 122.820 -0.589 0.000 2.425 206 A HA 0.296 4.964 4.320 0.579 0.000 0.242 206 A C -1.378 175.668 177.584 -0.898 0.000 1.077 206 A CA -1.087 50.192 52.037 -1.264 0.000 0.781 206 A CB -0.039 18.460 19.000 -0.834 0.000 1.020 206 A HN 0.623 nan 8.150 nan 0.000 0.494 207 P HA -0.163 nan 4.420 nan 0.000 0.216 207 P C 0.785 177.842 177.300 -0.405 0.000 1.150 207 P CA 1.536 64.283 63.100 -0.588 0.000 0.837 207 P CB 0.088 31.472 31.700 -0.527 0.000 0.786 208 E N -0.204 119.768 120.200 -0.380 0.000 2.097 208 E HA -0.175 4.523 4.350 0.579 0.000 0.196 208 E C 2.089 178.536 176.600 -0.255 0.000 1.000 208 E CA 1.145 57.400 56.400 -0.242 0.000 0.804 208 E CB -1.071 28.520 29.700 -0.180 0.000 0.740 208 E HN 0.303 nan 8.360 nan 0.000 0.454 209 I N 0.217 120.529 120.570 -0.430 0.000 2.202 209 I HA -0.216 4.301 4.170 0.579 0.000 0.242 209 I C 2.193 178.112 176.117 -0.331 0.000 1.091 209 I CA 0.922 61.943 61.300 -0.464 0.000 1.368 209 I CB -0.250 37.354 38.000 -0.660 0.000 1.058 209 I HN 0.065 nan 8.210 nan 0.000 0.410 210 I N 0.616 120.958 120.570 -0.380 0.000 2.264 210 I HA -0.281 4.236 4.170 0.579 0.000 0.248 210 I C 1.995 177.957 176.117 -0.259 0.000 1.111 210 I CA 1.510 62.573 61.300 -0.394 0.000 1.382 210 I CB -0.174 37.579 38.000 -0.412 0.000 1.060 210 I HN 0.206 nan 8.210 nan 0.000 0.418 211 L N -0.511 120.592 121.223 -0.200 0.000 2.612 211 L HA 0.101 4.789 4.340 0.579 0.000 0.230 211 L C 1.176 178.005 176.870 -0.068 0.000 1.140 211 L CA 0.017 54.783 54.840 -0.123 0.000 0.896 211 L CB -0.049 41.943 42.059 -0.111 0.000 1.065 211 L HN 0.216 nan 8.230 nan 0.000 0.447 212 S N 0.104 115.770 115.700 -0.058 0.000 3.748 212 S HA -0.116 4.702 4.470 0.579 0.000 0.329 212 S C 0.461 175.117 174.600 0.093 0.000 1.104 212 S CA 0.538 58.752 58.200 0.023 0.000 0.954 212 S CB -0.748 62.453 63.200 0.003 0.000 0.910 212 S HN 0.296 nan 8.310 nan 0.000 0.494 213 K N 0.893 121.342 120.400 0.081 0.000 2.090 213 K HA 0.521 5.188 4.320 0.579 0.000 0.250 213 K C 1.067 177.758 176.600 0.151 0.000 1.004 213 K CA 0.161 56.516 56.287 0.112 0.000 0.919 213 K CB 0.278 32.801 32.500 0.037 0.000 1.045 213 K HN 0.351 nan 8.250 nan 0.000 0.471 214 G N 1.009 109.850 108.800 0.069 0.000 2.441 214 G HA2 0.285 4.592 3.960 0.579 0.000 0.243 214 G HA3 0.285 4.592 3.960 0.579 0.000 0.243 214 G C -0.667 174.073 174.900 -0.267 0.000 1.281 214 G CA 0.069 44.906 45.100 -0.438 0.000 0.854 214 G HN 0.541 nan 8.290 nan 0.000 0.560 215 Y N 0.314 120.353 120.300 -0.436 0.000 2.677 215 Y HA 0.757 5.654 4.550 0.578 0.000 0.334 215 Y C -0.315 175.401 175.900 -0.307 0.000 1.154 215 Y CA -1.549 56.375 58.100 -0.293 0.000 1.070 215 Y CB 1.434 39.755 38.460 -0.232 0.000 1.294 215 Y HN 0.655 nan 8.280 nan 0.000 0.475 216 N N -1.035 117.650 118.700 -0.025 0.000 3.439 216 N HA 0.302 5.390 4.740 0.579 0.000 0.343 216 N C -0.289 175.179 175.510 -0.071 0.000 1.597 216 N CA -0.950 52.023 53.050 -0.130 0.000 0.733 216 N CB 0.589 38.985 38.487 -0.153 0.000 1.973 216 N HN 0.634 nan 8.380 nan 0.000 0.646 217 K N -0.522 119.751 120.400 -0.211 0.000 2.442 217 K HA 0.041 4.708 4.320 0.579 0.000 0.198 217 K C 1.455 177.913 176.600 -0.237 0.000 1.044 217 K CA 1.037 57.069 56.287 -0.425 0.000 0.948 217 K CB -0.401 31.562 32.500 -0.895 0.000 0.762 217 K HN 0.572 nan 8.250 nan 0.000 0.472 218 A N 1.849 124.677 122.820 0.013 0.000 2.076 218 A HA -0.128 4.540 4.320 0.579 0.000 0.220 218 A C 2.396 180.097 177.584 0.195 0.000 1.160 218 A CA 1.578 53.750 52.037 0.225 0.000 0.653 218 A CB -0.769 18.349 19.000 0.197 0.000 0.801 218 A HN 0.238 nan 8.150 nan 0.000 0.455 219 V N -2.370 117.576 119.914 0.053 0.000 2.515 219 V HA -0.173 4.294 4.120 0.579 0.000 0.250 219 V C 1.682 177.830 176.094 0.090 0.000 1.058 219 V CA 2.215 64.528 62.300 0.022 0.000 1.064 219 V CB -0.758 30.962 31.823 -0.171 0.000 0.675 219 V HN 0.363 nan 8.190 nan 0.000 0.461 220 D N 0.029 120.383 120.400 -0.077 0.000 2.144 220 D HA -0.128 4.859 4.640 0.579 0.000 0.200 220 D C 1.811 178.153 176.300 0.071 0.000 0.978 220 D CA 1.787 55.656 54.000 -0.218 0.000 0.833 220 D CB -0.317 39.929 40.800 -0.923 0.000 0.961 220 D HN 0.735 nan 8.370 nan 0.000 0.470 221 W N 0.383 121.876 121.300 0.320 0.000 2.418 221 W HA -0.061 4.947 4.660 0.579 0.000 0.292 221 W C 2.378 179.116 176.519 0.366 0.000 1.213 221 W CA -0.304 57.266 57.345 0.376 0.000 1.283 221 W CB -0.409 29.238 29.460 0.312 0.000 1.119 221 W HN 0.057 nan 8.180 nan 0.000 0.542 222 W N 1.551 123.073 121.300 0.369 0.000 2.355 222 W HA -0.228 4.778 4.660 0.577 0.000 0.309 222 W C 2.016 178.701 176.519 0.277 0.000 1.206 222 W CA 2.466 59.969 57.345 0.263 0.000 1.284 222 W CB -0.904 28.651 29.460 0.158 0.000 1.145 222 W HN -0.088 nan 8.180 nan 0.000 0.502 223 A N 1.061 124.240 122.820 0.598 0.000 1.933 223 A HA -0.216 4.452 4.320 0.579 0.000 0.218 223 A C 2.006 179.893 177.584 0.505 0.000 1.175 223 A CA 1.772 54.160 52.037 0.584 0.000 0.628 223 A CB -1.176 18.170 19.000 0.578 0.000 0.814 223 A HN 0.356 nan 8.150 nan 0.000 0.444 224 L N 0.245 121.771 121.223 0.504 0.000 2.042 224 L HA -0.070 4.618 4.340 0.579 0.000 0.210 224 L C 2.372 179.422 176.870 0.300 0.000 1.076 224 L CA 2.401 57.508 54.840 0.445 0.000 0.749 224 L CB -1.074 41.332 42.059 0.577 0.000 0.893 224 L HN 0.296 nan 8.230 nan 0.000 0.432 225 G N -1.020 107.894 108.800 0.190 0.000 2.440 225 G HA2 -0.230 4.078 3.960 0.579 0.000 0.218 225 G HA3 -0.230 4.078 3.960 0.579 0.000 0.218 225 G C 1.511 176.398 174.900 -0.022 0.000 1.154 225 G CA 1.206 46.311 45.100 0.010 0.000 0.767 225 G HN 0.360 nan 8.290 nan 0.000 0.552 226 V N 0.622 120.491 119.914 -0.075 0.000 2.343 226 V HA -0.120 4.347 4.120 0.579 0.000 0.247 226 V C 2.670 178.801 176.094 0.062 0.000 1.051 226 V CA 1.613 63.813 62.300 -0.166 0.000 1.036 226 V CB -0.477 31.076 31.823 -0.450 0.000 0.654 226 V HN 0.351 nan 8.190 nan 0.000 0.451 227 L N -0.138 121.290 121.223 0.341 0.000 2.046 227 L HA -0.126 4.561 4.340 0.579 0.000 0.208 227 L C 2.173 179.203 176.870 0.266 0.000 1.077 227 L CA 1.894 56.992 54.840 0.430 0.000 0.747 227 L CB -0.400 41.913 42.059 0.423 0.000 0.896 227 L HN 0.207 nan 8.230 nan 0.000 0.432 228 I N -1.842 118.848 120.570 0.201 0.000 2.179 228 I HA -0.324 4.193 4.170 0.579 0.000 0.242 228 I C 2.357 178.493 176.117 0.032 0.000 1.088 228 I CA 1.490 62.847 61.300 0.094 0.000 1.357 228 I CB -0.499 37.479 38.000 -0.036 0.000 1.051 228 I HN 0.322 nan 8.210 nan 0.000 0.409 229 Y N 1.734 122.010 120.300 -0.040 0.000 2.097 229 Y HA -0.344 4.552 4.550 0.577 0.000 0.282 229 Y C 2.609 178.536 175.900 0.044 0.000 1.152 229 Y CA 2.230 60.364 58.100 0.058 0.000 1.136 229 Y CB -0.365 38.116 38.460 0.035 0.000 0.975 229 Y HN 0.173 nan 8.280 nan 0.000 0.498 230 E N -0.468 119.920 120.200 0.314 0.000 2.077 230 E HA -0.244 4.453 4.350 0.579 0.000 0.193 230 E C 2.215 178.811 176.600 -0.005 0.000 0.989 230 E CA 1.627 58.129 56.400 0.170 0.000 0.800 230 E CB -0.218 29.605 29.700 0.205 0.000 0.746 230 E HN 0.548 nan 8.360 nan 0.000 0.452 231 M N -0.099 119.509 119.600 0.014 0.000 2.117 231 M HA -0.162 4.666 4.480 0.579 0.000 0.262 231 M C 2.378 178.608 176.300 -0.117 0.000 1.065 231 M CA 1.635 56.877 55.300 -0.097 0.000 1.114 231 M CB -0.111 32.594 32.600 0.175 0.000 1.361 231 M HN 0.202 nan 8.290 nan 0.000 0.408 232 A N -0.483 122.303 122.820 -0.057 0.000 1.975 232 A HA 0.238 4.906 4.320 0.579 0.000 0.215 232 A C 2.211 179.883 177.584 0.146 0.000 1.170 232 A CA 1.321 53.329 52.037 -0.049 0.000 0.656 232 A CB -0.454 18.289 19.000 -0.428 0.000 0.821 232 A HN 0.462 nan 8.150 nan 0.000 0.449 233 A N -2.147 120.683 122.820 0.017 0.000 1.997 233 A HA 0.425 5.092 4.320 0.579 0.000 0.212 233 A C 1.956 179.307 177.584 -0.388 0.000 1.178 233 A CA 1.398 53.276 52.037 -0.266 0.000 0.698 233 A CB -0.506 17.933 19.000 -0.935 0.000 0.842 233 A HN 1.742 nan 8.150 nan 0.000 0.458 234 G N -2.416 106.202 108.800 -0.303 0.000 2.194 234 G HA2 -0.241 4.067 3.960 0.579 0.000 0.236 234 G HA3 -0.241 4.067 3.960 0.579 0.000 0.236 234 G C 0.091 174.939 174.900 -0.086 0.000 0.987 234 G CA 0.616 45.594 45.100 -0.203 0.000 0.635 234 G HN 1.497 nan 8.290 nan 0.000 0.520 235 Y N -1.427 118.886 120.300 0.022 0.000 2.588 235 Y HA 0.827 5.726 4.550 0.582 0.000 0.343 235 Y C -2.817 173.202 175.900 0.198 0.000 1.065 235 Y CA -3.043 55.058 58.100 0.001 0.000 1.038 235 Y CB 0.786 39.166 38.460 -0.133 0.000 1.297 235 Y HN 0.070 nan 8.280 nan 0.000 0.467 236 P HA 0.200 nan 4.420 nan 0.000 0.276 236 P C -2.254 175.034 177.300 -0.019 0.000 1.252 236 P CA -1.814 61.378 63.100 0.152 0.000 0.802 236 P CB 1.183 32.939 31.700 0.093 0.000 1.035 237 P HA 0.012 nan 4.420 nan 0.000 0.225 237 P C -0.385 176.234 177.300 -1.135 0.000 1.156 237 P CA 1.275 63.446 63.100 -1.548 0.000 0.787 237 P CB 0.054 30.473 31.700 -2.136 0.000 0.802 238 F N 1.180 121.044 119.950 -0.143 0.000 2.577 238 F HA 0.444 5.318 4.527 0.578 0.000 0.344 238 F C -0.115 175.716 175.800 0.053 0.000 1.145 238 F CA -1.345 56.601 58.000 -0.091 0.000 0.996 238 F CB 0.959 39.928 39.000 -0.052 0.000 1.248 238 F HN -0.214 nan 8.300 nan 0.000 0.447 239 F N 0.852 120.852 119.950 0.083 0.000 2.626 239 F HA 1.025 5.900 4.527 0.580 0.000 0.311 239 F C -0.860 174.949 175.800 0.015 0.000 1.088 239 F CA -1.493 56.538 58.000 0.050 0.000 0.949 239 F CB 1.560 40.588 39.000 0.047 0.000 1.322 239 F HN 0.664 nan 8.300 nan 0.000 0.461 240 A N 1.434 124.369 122.820 0.192 0.000 2.511 240 A HA 0.466 5.133 4.320 0.579 0.000 0.293 240 A C -0.633 177.018 177.584 0.112 0.000 1.098 240 A CA -0.514 51.567 52.037 0.073 0.000 0.643 240 A CB 0.582 19.559 19.000 -0.038 0.000 1.302 240 A HN 0.702 nan 8.150 nan 0.000 0.446 241 D N 0.151 120.587 120.400 0.059 0.000 2.234 241 D HA 0.063 5.051 4.640 0.579 0.000 0.205 241 D C -0.079 176.232 176.300 0.019 0.000 0.962 241 D CA 1.378 55.409 54.000 0.050 0.000 0.855 241 D CB 0.332 41.153 40.800 0.034 0.000 0.951 241 D HN 0.365 nan 8.370 nan 0.000 0.500 242 Q N -0.797 118.993 119.800 -0.016 0.000 2.375 242 Q HA 0.269 4.956 4.340 0.579 0.000 0.271 242 Q C -1.923 173.996 176.000 -0.136 0.000 1.074 242 Q CA -1.890 53.882 55.803 -0.052 0.000 0.808 242 Q CB 2.148 30.860 28.738 -0.044 0.000 1.327 242 Q HN -0.166 nan 8.270 nan 0.000 0.441 243 P HA -0.150 nan 4.420 nan 0.000 0.216 243 P C 1.398 178.211 177.300 -0.812 0.000 1.153 243 P CA 1.100 63.894 63.100 -0.511 0.000 0.858 243 P CB 0.227 31.700 31.700 -0.379 0.000 0.789 244 I N -0.655 119.678 120.570 -0.395 0.000 2.248 244 I HA -0.347 4.171 4.170 0.579 0.000 0.248 244 I C 2.052 178.070 176.117 -0.164 0.000 1.107 244 I CA 1.767 62.952 61.300 -0.191 0.000 1.373 244 I CB -0.238 37.751 38.000 -0.019 0.000 1.055 244 I HN -0.026 nan 8.210 nan 0.000 0.418 245 Q N 0.321 120.028 119.800 -0.156 0.000 2.167 245 Q HA -0.148 4.539 4.340 0.579 0.000 0.202 245 Q C 2.264 178.193 176.000 -0.119 0.000 0.970 245 Q CA 1.631 57.371 55.803 -0.104 0.000 0.855 245 Q CB -0.096 28.593 28.738 -0.081 0.000 0.911 245 Q HN 0.588 nan 8.270 nan 0.000 0.438 246 I N -0.085 120.367 120.570 -0.195 0.000 2.179 246 I HA -0.282 4.236 4.170 0.579 0.000 0.242 246 I C 1.782 177.847 176.117 -0.087 0.000 1.088 246 I CA 1.175 62.391 61.300 -0.140 0.000 1.357 246 I CB -0.353 37.545 38.000 -0.170 0.000 1.051 246 I HN 0.196 nan 8.210 nan 0.000 0.409 247 Y N 1.304 121.569 120.300 -0.058 0.000 2.181 247 Y HA -0.212 4.685 4.550 0.578 0.000 0.288 247 Y C 2.523 178.344 175.900 -0.132 0.000 1.146 247 Y CA 0.766 58.801 58.100 -0.108 0.000 1.164 247 Y CB -1.141 37.268 38.460 -0.085 0.000 0.982 247 Y HN 0.252 nan 8.280 nan 0.000 0.515 248 E N 0.328 120.551 120.200 0.039 0.000 2.058 248 E HA -0.219 4.478 4.350 0.579 0.000 0.194 248 E C 2.079 178.645 176.600 -0.057 0.000 0.997 248 E CA 1.507 57.898 56.400 -0.015 0.000 0.801 248 E CB -0.181 29.507 29.700 -0.020 0.000 0.746 248 E HN 0.454 nan 8.360 nan 0.000 0.450 249 K N 0.408 120.768 120.400 -0.066 0.000 2.057 249 K HA -0.117 4.551 4.320 0.579 0.000 0.207 249 K C 2.136 178.579 176.600 -0.261 0.000 1.049 249 K CA 1.027 57.278 56.287 -0.061 0.000 0.931 249 K CB -0.088 32.440 32.500 0.047 0.000 0.714 249 K HN 0.117 nan 8.250 nan 0.000 0.440 250 I N 0.841 121.133 120.570 -0.464 0.000 2.179 250 I HA -0.250 4.267 4.170 0.579 0.000 0.242 250 I C 2.291 178.166 176.117 -0.403 0.000 1.088 250 I CA 1.107 61.933 61.300 -0.790 0.000 1.357 250 I CB -0.353 37.338 38.000 -0.514 0.000 1.051 250 I HN 0.032 nan 8.210 nan 0.000 0.409 251 V N -1.920 117.850 119.914 -0.240 0.000 2.667 251 V HA -0.157 4.311 4.120 0.579 0.000 0.252 251 V C 2.511 178.545 176.094 -0.101 0.000 1.065 251 V CA 1.756 63.956 62.300 -0.168 0.000 1.083 251 V CB -0.796 30.951 31.823 -0.127 0.000 0.692 251 V HN 0.499 nan 8.190 nan 0.000 0.468 252 S N 1.309 116.960 115.700 -0.082 0.000 2.368 252 S HA 0.134 4.952 4.470 0.579 0.000 0.224 252 S C 2.033 176.637 174.600 0.005 0.000 1.029 252 S CA 1.944 60.125 58.200 -0.032 0.000 0.988 252 S CB -0.714 62.473 63.200 -0.021 0.000 0.838 252 S HN 1.973 nan 8.310 nan 0.000 0.462 253 G N 1.003 109.811 108.800 0.014 0.000 2.162 253 G HA2 -0.264 4.044 3.960 0.579 0.000 0.260 253 G HA3 -0.264 4.044 3.960 0.579 0.000 0.260 253 G C -0.064 174.959 174.900 0.205 0.000 0.976 253 G CA 0.396 45.583 45.100 0.145 0.000 0.655 253 G HN 0.648 nan 8.290 nan 0.000 0.533 254 K N 0.612 121.094 120.400 0.137 0.000 2.378 254 K HA 0.420 5.088 4.320 0.579 0.000 0.288 254 K C 0.189 176.806 176.600 0.028 0.000 1.057 254 K CA -0.155 56.167 56.287 0.057 0.000 0.971 254 K CB 1.450 33.957 32.500 0.011 0.000 0.975 254 K HN 0.094 nan 8.250 nan 0.000 0.475 255 V N 4.665 124.498 119.914 -0.134 0.000 2.483 255 V HA 0.357 4.825 4.120 0.579 0.000 0.295 255 V C 0.036 175.780 176.094 -0.582 0.000 1.035 255 V CA -0.970 61.062 62.300 -0.446 0.000 0.896 255 V CB 1.550 33.013 31.823 -0.600 0.000 0.986 255 V HN 0.648 nan 8.190 nan 0.000 0.447 256 R N 3.227 123.396 120.500 -0.552 0.000 2.445 256 R HA 0.576 5.264 4.340 0.579 0.000 0.308 256 R C -1.299 174.696 176.300 -0.509 0.000 0.961 256 R CA -0.427 55.401 56.100 -0.453 0.000 0.862 256 R CB 1.559 31.727 30.300 -0.220 0.000 1.144 256 R HN 0.494 nan 8.270 nan 0.000 0.447 257 F N 2.421 122.288 119.950 -0.138 0.000 2.422 257 F HA 0.423 5.297 4.527 0.578 0.000 0.333 257 F C -1.423 174.029 175.800 -0.580 0.000 1.095 257 F CA -2.633 55.099 58.000 -0.448 0.000 1.038 257 F CB 0.331 39.120 39.000 -0.352 0.000 1.156 257 F HN 0.242 nan 8.300 nan 0.000 0.483 258 P HA -0.006 nan 4.420 nan 0.000 0.266 258 P C 0.682 177.694 177.300 -0.481 0.000 1.193 258 P CA 0.195 62.892 63.100 -0.673 0.000 0.770 258 P CB 0.591 31.598 31.700 -1.154 0.000 0.836 259 S N 1.593 117.157 115.700 -0.227 0.000 2.442 259 S HA -0.233 4.584 4.470 0.579 0.000 0.236 259 S C 1.506 176.096 174.600 -0.018 0.000 1.007 259 S CA 1.411 59.563 58.200 -0.079 0.000 0.965 259 S CB -1.249 61.944 63.200 -0.011 0.000 0.773 259 S HN 0.710 nan 8.310 nan 0.000 0.504 260 H N -0.764 118.329 119.070 0.038 0.000 2.555 260 H HA 0.363 5.266 4.556 0.578 0.000 0.269 260 H C -0.044 175.409 175.328 0.209 0.000 0.988 260 H CA -0.452 55.654 56.048 0.097 0.000 1.178 260 H CB -0.683 29.129 29.762 0.084 0.000 1.373 260 H HN 0.295 nan 8.280 nan 0.000 0.588 261 F N 2.599 122.421 119.950 -0.214 0.000 2.484 261 F HA 0.176 5.052 4.527 0.582 0.000 0.360 261 F C 1.090 176.831 175.800 -0.099 0.000 1.101 261 F CA -0.914 56.986 58.000 -0.166 0.000 1.251 261 F CB 0.590 39.401 39.000 -0.315 0.000 1.132 261 F HN 0.309 nan 8.300 nan 0.000 0.570 262 S N 1.351 117.092 115.700 0.067 0.000 2.600 262 S HA 0.115 4.933 4.470 0.579 0.000 0.265 262 S C 1.202 175.789 174.600 -0.022 0.000 1.325 262 S CA -0.288 57.937 58.200 0.042 0.000 1.002 262 S CB 1.045 64.295 63.200 0.084 0.000 0.921 262 S HN 0.553 nan 8.310 nan 0.000 0.554 263 S N 1.155 116.852 115.700 -0.005 0.000 2.356 263 S HA -0.119 4.699 4.470 0.579 0.000 0.223 263 S C 1.404 175.980 174.600 -0.040 0.000 1.032 263 S CA 1.538 59.721 58.200 -0.029 0.000 1.005 263 S CB -0.720 62.478 63.200 -0.003 0.000 0.867 263 S HN 0.811 nan 8.310 nan 0.000 0.449 264 D N 1.115 121.528 120.400 0.022 0.000 2.123 264 D HA -0.075 4.913 4.640 0.579 0.000 0.196 264 D C 1.888 178.193 176.300 0.007 0.000 0.992 264 D CA 0.585 54.645 54.000 0.100 0.000 0.833 264 D CB -0.495 40.419 40.800 0.190 0.000 0.954 264 D HN 0.196 nan 8.370 nan 0.000 0.455 265 L N 1.359 122.436 121.223 -0.244 0.000 2.017 265 L HA -0.154 4.534 4.340 0.579 0.000 0.208 265 L C 1.855 178.326 176.870 -0.666 0.000 1.073 265 L CA 1.834 56.176 54.840 -0.830 0.000 0.745 265 L CB -0.432 41.073 42.059 -0.923 0.000 0.894 265 L HN -0.113 nan 8.230 nan 0.000 0.432 266 K N -0.774 119.296 120.400 -0.550 0.000 2.147 266 K HA -0.207 4.461 4.320 0.579 0.000 0.205 266 K C 1.817 178.099 176.600 -0.531 0.000 1.049 266 K CA 1.583 57.364 56.287 -0.844 0.000 0.936 266 K CB -0.225 31.817 32.500 -0.763 0.000 0.722 266 K HN 0.469 nan 8.250 nan 0.000 0.446 267 D N 0.693 120.929 120.400 -0.273 0.000 2.123 267 D HA -0.144 4.844 4.640 0.579 0.000 0.200 267 D C 1.833 177.959 176.300 -0.290 0.000 0.976 267 D CA 0.426 54.340 54.000 -0.144 0.000 0.831 267 D CB 0.125 40.966 40.800 0.070 0.000 0.974 267 D HN -0.019 nan 8.370 nan 0.000 0.469 268 L N 0.310 121.287 121.223 -0.410 0.000 2.017 268 L HA -0.065 4.622 4.340 0.579 0.000 0.208 268 L C 1.933 178.537 176.870 -0.443 0.000 1.073 268 L CA 1.619 56.056 54.840 -0.672 0.000 0.745 268 L CB -0.565 41.138 42.059 -0.593 0.000 0.894 268 L HN 0.205 nan 8.230 nan 0.000 0.432 269 L N -1.035 119.966 121.223 -0.371 0.000 2.156 269 L HA -0.121 4.567 4.340 0.579 0.000 0.208 269 L C 2.722 179.544 176.870 -0.079 0.000 1.095 269 L CA 0.899 55.628 54.840 -0.185 0.000 0.770 269 L CB -0.452 41.575 42.059 -0.054 0.000 0.914 269 L HN 0.227 nan 8.230 nan 0.000 0.439 270 R N 0.174 120.625 120.500 -0.081 0.000 2.115 270 R HA -0.125 4.563 4.340 0.579 0.000 0.230 270 R C 1.744 177.966 176.300 -0.131 0.000 1.111 270 R CA 1.535 57.630 56.100 -0.009 0.000 0.976 270 R CB -0.306 30.000 30.300 0.010 0.000 0.870 270 R HN 0.465 nan 8.270 nan 0.000 0.445 271 N N -0.171 118.332 118.700 -0.329 0.000 2.446 271 N HA 0.004 5.092 4.740 0.579 0.000 0.179 271 N C 1.384 176.728 175.510 -0.276 0.000 1.054 271 N CA 0.458 53.197 53.050 -0.520 0.000 0.905 271 N CB 0.259 37.900 38.487 -1.410 0.000 0.973 271 N HN 0.113 nan 8.380 nan 0.000 0.448 272 L N -0.138 120.984 121.223 -0.168 0.000 2.200 272 L HA 0.143 4.831 4.340 0.579 0.000 0.200 272 L C 0.571 177.410 176.870 -0.052 0.000 1.072 272 L CA 0.439 55.280 54.840 0.002 0.000 0.787 272 L CB -0.012 42.064 42.059 0.028 0.000 0.957 272 L HN 0.106 nan 8.230 nan 0.000 0.459 273 L N 1.587 122.659 121.223 -0.252 0.000 2.672 273 L HA 0.089 4.776 4.340 0.579 0.000 0.238 273 L C -0.072 176.762 176.870 -0.060 0.000 1.392 273 L CA -0.175 54.294 54.840 -0.617 0.000 1.238 273 L CB -0.460 41.257 42.059 -0.570 0.000 1.548 273 L HN 0.189 nan 8.230 nan 0.000 0.423 274 Q N -0.111 119.842 119.800 0.255 0.000 2.348 274 Q HA 0.144 4.832 4.340 0.579 0.000 0.265 274 Q C 0.413 176.668 176.000 0.425 0.000 0.998 274 Q CA -0.093 55.884 55.803 0.290 0.000 0.831 274 Q CB 1.986 30.818 28.738 0.157 0.000 1.251 274 Q HN 0.113 nan 8.270 nan 0.000 0.456 275 V N 3.277 123.396 119.914 0.341 0.000 2.490 275 V HA -0.087 4.381 4.120 0.579 0.000 0.250 275 V C 0.225 176.378 176.094 0.098 0.000 1.061 275 V CA 1.950 64.350 62.300 0.167 0.000 1.064 275 V CB -0.053 31.821 31.823 0.084 0.000 0.670 275 V HN 0.913 nan 8.190 nan 0.000 0.461 276 D N -0.016 120.451 120.400 0.112 0.000 2.344 276 D HA 0.095 5.082 4.640 0.579 0.000 0.253 276 D C 1.104 177.462 176.300 0.098 0.000 1.255 276 D CA 0.185 54.234 54.000 0.082 0.000 0.894 276 D CB 1.026 41.871 40.800 0.075 0.000 1.067 276 D HN 0.331 nan 8.370 nan 0.000 0.492 277 L N 2.833 124.102 121.223 0.077 0.000 2.265 277 L HA -0.155 4.533 4.340 0.579 0.000 0.215 277 L C 2.468 179.388 176.870 0.083 0.000 1.117 277 L CA 1.350 56.242 54.840 0.085 0.000 0.782 277 L CB -0.411 41.681 42.059 0.055 0.000 0.914 277 L HN 0.495 nan 8.230 nan 0.000 0.441 278 T N -3.612 110.983 114.554 0.069 0.000 3.035 278 T HA -0.094 4.604 4.350 0.579 0.000 0.268 278 T C 1.592 176.343 174.700 0.085 0.000 1.109 278 T CA 0.707 62.845 62.100 0.064 0.000 1.119 278 T CB -0.001 68.896 68.868 0.049 0.000 0.900 278 T HN 0.350 nan 8.240 nan 0.000 0.503 279 K N -0.035 120.428 120.400 0.105 0.000 2.391 279 K HA 0.243 4.911 4.320 0.579 0.000 0.197 279 K C 1.036 177.749 176.600 0.189 0.000 1.087 279 K CA -0.439 55.928 56.287 0.134 0.000 1.012 279 K CB 0.513 33.075 32.500 0.104 0.000 0.925 279 K HN 0.184 nan 8.250 nan 0.000 0.547 280 R N 1.786 122.398 120.500 0.185 0.000 2.458 280 R HA 0.006 4.694 4.340 0.579 0.000 0.303 280 R C -0.615 175.865 176.300 0.299 0.000 1.013 280 R CA -0.207 56.032 56.100 0.231 0.000 1.026 280 R CB 0.127 30.583 30.300 0.259 0.000 0.948 280 R HN -0.198 nan 8.270 nan 0.000 0.417 281 F N 2.799 122.754 119.950 0.008 0.000 2.602 281 F HA 0.086 4.959 4.527 0.577 0.000 0.367 281 F C 1.808 177.464 175.800 -0.239 0.000 1.126 281 F CA 1.408 59.349 58.000 -0.098 0.000 1.321 281 F CB 0.728 39.666 39.000 -0.105 0.000 1.094 281 F HN 0.870 nan 8.300 nan 0.000 0.594 282 G N 2.518 111.091 108.800 -0.378 0.000 2.284 282 G HA2 -0.366 3.941 3.960 0.579 0.000 0.230 282 G HA3 -0.366 3.941 3.960 0.579 0.000 0.230 282 G C 1.000 175.749 174.900 -0.252 0.000 1.021 282 G CA 0.398 44.966 45.100 -0.888 0.000 0.619 282 G HN 0.632 nan 8.290 nan 0.000 0.510 283 N N 0.347 119.031 118.700 -0.026 0.000 2.203 283 N HA 0.400 5.488 4.740 0.579 0.000 0.207 283 N C 0.933 176.457 175.510 0.023 0.000 1.130 283 N CA 0.005 53.097 53.050 0.069 0.000 0.861 283 N CB 0.011 38.580 38.487 0.136 0.000 1.005 283 N HN 0.570 nan 8.380 nan 0.000 0.507 284 L N 0.107 121.313 121.223 -0.028 0.000 2.544 284 L HA 0.319 5.007 4.340 0.579 0.000 0.256 284 L C 1.849 178.688 176.870 -0.051 0.000 1.097 284 L CA -0.685 54.138 54.840 -0.029 0.000 0.812 284 L CB 0.466 42.500 42.059 -0.043 0.000 1.440 284 L HN 0.001 nan 8.230 nan 0.000 0.496 285 K N 0.184 120.558 120.400 -0.043 0.000 2.097 285 K HA -0.217 4.450 4.320 0.579 0.000 0.206 285 K C 1.371 177.931 176.600 -0.067 0.000 1.049 285 K CA 2.149 58.411 56.287 -0.043 0.000 0.933 285 K CB -0.124 32.358 32.500 -0.030 0.000 0.717 285 K HN 0.539 nan 8.250 nan 0.000 0.442 286 N N 0.334 118.973 118.700 -0.101 0.000 2.515 286 N HA 0.014 5.102 4.740 0.579 0.000 0.185 286 N C 0.681 176.093 175.510 -0.162 0.000 1.109 286 N CA 1.006 53.978 53.050 -0.130 0.000 0.903 286 N CB 0.309 38.701 38.487 -0.159 0.000 0.969 286 N HN 0.538 nan 8.380 nan 0.000 0.450 287 G N 0.007 108.708 108.800 -0.165 0.000 2.550 287 G HA2 -0.352 3.956 3.960 0.579 0.000 0.277 287 G HA3 -0.352 3.956 3.960 0.579 0.000 0.277 287 G C 0.888 175.609 174.900 -0.299 0.000 1.190 287 G CA 0.241 45.242 45.100 -0.165 0.000 0.971 287 G HN 0.392 nan 8.290 nan 0.000 0.559 288 V N 1.765 121.519 119.914 -0.267 0.000 2.759 288 V HA -0.072 4.396 4.120 0.579 0.000 0.256 288 V C 2.529 178.389 176.094 -0.391 0.000 1.080 288 V CA 2.679 64.738 62.300 -0.401 0.000 1.101 288 V CB -0.673 31.025 31.823 -0.208 0.000 0.698 288 V HN 0.619 nan 8.190 nan 0.000 0.477 289 N N 0.611 119.127 118.700 -0.306 0.000 2.289 289 N HA -0.137 4.951 4.740 0.579 0.000 0.184 289 N C 1.416 176.758 175.510 -0.280 0.000 1.016 289 N CA 1.500 54.382 53.050 -0.280 0.000 0.872 289 N CB -0.405 37.962 38.487 -0.200 0.000 0.973 289 N HN 0.525 nan 8.380 nan 0.000 0.433 290 D N 0.800 120.965 120.400 -0.392 0.000 2.149 290 D HA -0.086 4.902 4.640 0.579 0.000 0.198 290 D C 2.014 178.070 176.300 -0.407 0.000 0.990 290 D CA 0.657 54.300 54.000 -0.595 0.000 0.839 290 D CB -0.034 40.075 40.800 -1.152 0.000 0.948 290 D HN 0.344 nan 8.370 nan 0.000 0.460 291 I N 0.469 120.861 120.570 -0.297 0.000 2.235 291 I HA -0.165 4.353 4.170 0.579 0.000 0.241 291 I C 2.218 178.392 176.117 0.094 0.000 1.085 291 I CA 0.742 62.051 61.300 0.015 0.000 1.378 291 I CB -0.060 37.866 38.000 -0.124 0.000 1.076 291 I HN -0.156 nan 8.210 nan 0.000 0.415 292 K N 0.832 121.090 120.400 -0.236 0.000 2.152 292 K HA -0.139 4.528 4.320 0.579 0.000 0.206 292 K C 1.138 177.841 176.600 0.171 0.000 1.048 292 K CA 1.246 57.336 56.287 -0.328 0.000 0.933 292 K CB -0.177 31.763 32.500 -0.933 0.000 0.721 292 K HN 0.285 nan 8.250 nan 0.000 0.447 293 N N 0.105 118.877 118.700 0.119 0.000 2.270 293 N HA -0.059 5.029 4.740 0.579 0.000 0.198 293 N C -0.191 175.480 175.510 0.269 0.000 1.117 293 N CA 0.132 53.287 53.050 0.175 0.000 0.845 293 N CB 0.083 38.605 38.487 0.057 0.000 0.980 293 N HN 0.283 nan 8.380 nan 0.000 0.486 294 H N 1.111 120.372 119.070 0.318 0.000 2.707 294 H HA 0.074 4.977 4.556 0.578 0.000 0.359 294 H C 0.687 176.214 175.328 0.332 0.000 1.113 294 H CA 0.333 56.596 56.048 0.357 0.000 1.422 294 H CB 1.420 31.475 29.762 0.488 0.000 1.443 294 H HN -0.216 nan 8.280 nan 0.000 0.591 295 K N 3.013 123.137 120.400 -0.460 0.000 2.113 295 K HA -0.204 4.464 4.320 0.579 0.000 0.208 295 K C 1.834 178.404 176.600 -0.050 0.000 1.047 295 K CA 1.797 57.938 56.287 -0.244 0.000 0.928 295 K CB -0.321 31.992 32.500 -0.313 0.000 0.716 295 K HN 0.609 nan 8.250 nan 0.000 0.446 296 W N -0.367 120.837 121.300 -0.160 0.000 2.350 296 W HA -0.130 4.874 4.660 0.572 0.000 0.289 296 W C 0.672 177.079 176.519 -0.186 0.000 1.215 296 W CA 1.228 58.505 57.345 -0.113 0.000 1.236 296 W CB -0.060 29.341 29.460 -0.097 0.000 1.130 296 W HN -0.024 nan 8.180 nan 0.000 0.541 297 F N -0.126 119.964 119.950 0.234 0.000 2.660 297 F HA 0.279 5.152 4.527 0.577 0.000 0.302 297 F C 2.014 177.819 175.800 0.008 0.000 1.103 297 F CA 0.431 58.480 58.000 0.082 0.000 1.340 297 F CB -0.961 38.280 39.000 0.403 0.000 1.048 297 F HN -0.078 nan 8.300 nan 0.000 0.551 298 A N -0.083 122.795 122.820 0.096 0.000 1.972 298 A HA -0.192 4.476 4.320 0.579 0.000 0.219 298 A C 2.288 179.870 177.584 -0.003 0.000 1.169 298 A CA 2.174 54.249 52.037 0.063 0.000 0.635 298 A CB -1.111 17.896 19.000 0.012 0.000 0.810 298 A HN 0.363 nan 8.150 nan 0.000 0.446 299 T N -3.339 111.164 114.554 -0.084 0.000 3.129 299 T HA 0.120 4.818 4.350 0.579 0.000 0.251 299 T C 0.514 175.121 174.700 -0.156 0.000 1.117 299 T CA 0.690 62.718 62.100 -0.119 0.000 1.034 299 T CB -0.561 68.210 68.868 -0.162 0.000 0.968 299 T HN 0.173 nan 8.240 nan 0.000 0.526 300 T N 3.363 117.804 114.554 -0.189 0.000 2.761 300 T HA 0.219 4.917 4.350 0.579 0.000 0.296 300 T C -0.460 174.006 174.700 -0.391 0.000 0.934 300 T CA -0.437 61.435 62.100 -0.380 0.000 1.091 300 T CB 0.980 69.452 68.868 -0.660 0.000 0.896 300 T HN 0.201 nan 8.240 nan 0.000 0.515 301 D N 2.517 122.752 120.400 -0.275 0.000 2.468 301 D HA 0.123 5.111 4.640 0.579 0.000 0.218 301 D C 0.373 176.605 176.300 -0.113 0.000 1.155 301 D CA -0.677 53.248 54.000 -0.124 0.000 0.924 301 D CB 0.295 41.070 40.800 -0.042 0.000 1.029 301 D HN 0.603 nan 8.370 nan 0.000 0.515 302 W N 3.387 124.712 121.300 0.041 0.000 2.342 302 W HA -0.187 4.811 4.660 0.563 0.000 0.297 302 W C 2.132 178.698 176.519 0.078 0.000 1.213 302 W CA 0.043 57.416 57.345 0.045 0.000 1.251 302 W CB -0.082 29.383 29.460 0.008 0.000 1.136 302 W HN 0.442 nan 8.180 nan 0.000 0.526 303 I N 0.175 120.896 120.570 0.252 0.000 2.202 303 I HA -0.246 4.271 4.170 0.579 0.000 0.242 303 I C 2.492 178.714 176.117 0.176 0.000 1.091 303 I CA 1.748 63.156 61.300 0.180 0.000 1.368 303 I CB -1.965 36.099 38.000 0.108 0.000 1.058 303 I HN -0.007 nan 8.210 nan 0.000 0.410 304 A N 1.120 124.012 122.820 0.120 0.000 1.972 304 A HA -0.143 4.524 4.320 0.579 0.000 0.219 304 A C 2.275 179.946 177.584 0.145 0.000 1.169 304 A CA 1.095 53.191 52.037 0.097 0.000 0.635 304 A CB -0.505 18.530 19.000 0.058 0.000 0.810 304 A HN 0.277 nan 8.150 nan 0.000 0.446 305 I N -1.554 119.119 120.570 0.172 0.000 2.142 305 I HA -0.228 4.289 4.170 0.579 0.000 0.240 305 I C 2.427 178.772 176.117 0.379 0.000 1.078 305 I CA 1.722 63.173 61.300 0.252 0.000 1.343 305 I CB -1.379 36.679 38.000 0.096 0.000 1.046 305 I HN 0.580 nan 8.210 nan 0.000 0.405 306 Y N 2.246 122.685 120.300 0.231 0.000 2.207 306 Y HA -0.263 4.637 4.550 0.584 0.000 0.287 306 Y C 2.491 178.332 175.900 -0.099 0.000 1.156 306 Y CA 1.794 59.953 58.100 0.098 0.000 1.182 306 Y CB -0.360 38.087 38.460 -0.023 0.000 0.979 306 Y HN 0.279 nan 8.280 nan 0.000 0.521 307 Q N 0.289 120.014 119.800 -0.125 0.000 2.444 307 Q HA 0.056 4.743 4.340 0.579 0.000 0.206 307 Q C -0.009 175.834 176.000 -0.261 0.000 0.948 307 Q CA 0.389 56.044 55.803 -0.247 0.000 0.946 307 Q CB 0.113 28.815 28.738 -0.060 0.000 1.027 307 Q HN 0.444 nan 8.270 nan 0.000 0.513 308 R N -0.334 120.021 120.500 -0.243 0.000 3.525 308 R HA -0.225 4.463 4.340 0.579 0.000 0.276 308 R C 0.275 176.511 176.300 -0.107 0.000 1.116 308 R CA 0.748 56.585 56.100 -0.438 0.000 0.745 308 R CB -1.631 28.235 30.300 -0.722 0.000 1.185 308 R HN 0.203 nan 8.270 nan 0.000 0.454 309 K N 0.254 120.674 120.400 0.034 0.000 2.367 309 K HA 0.132 4.800 4.320 0.579 0.000 0.194 309 K C 0.509 177.172 176.600 0.106 0.000 1.027 309 K CA 0.262 56.577 56.287 0.047 0.000 1.075 309 K CB 0.790 33.300 32.500 0.015 0.000 0.845 309 K HN -0.028 nan 8.250 nan 0.000 0.529 310 V N 2.820 122.870 119.914 0.228 0.000 2.555 310 V HA 0.023 4.491 4.120 0.579 0.000 0.286 310 V C 0.536 176.702 176.094 0.121 0.000 1.044 310 V CA -0.440 61.962 62.300 0.171 0.000 1.026 310 V CB 1.086 33.044 31.823 0.226 0.000 0.981 310 V HN 0.152 nan 8.190 nan 0.000 0.480 311 E N 2.953 123.116 120.200 -0.062 0.000 2.366 311 E HA 0.299 4.996 4.350 0.579 0.000 0.266 311 E C 0.256 176.592 176.600 -0.440 0.000 1.015 311 E CA -0.029 56.272 56.400 -0.165 0.000 0.906 311 E CB 1.393 30.989 29.700 -0.173 0.000 0.979 311 E HN 0.809 nan 8.360 nan 0.000 0.443 312 A N 5.897 128.412 122.820 -0.508 0.000 2.407 312 A HA 0.223 4.891 4.320 0.579 0.000 0.248 312 A C -1.135 175.953 177.584 -0.827 0.000 1.082 312 A CA -1.019 50.417 52.037 -1.002 0.000 0.785 312 A CB 0.113 18.742 19.000 -0.619 0.000 1.020 312 A HN 0.425 nan 8.150 nan 0.000 0.489 313 P HA -0.038 nan 4.420 nan 0.000 0.219 313 P C -0.074 176.909 177.300 -0.529 0.000 1.150 313 P CA 1.196 63.810 63.100 -0.810 0.000 0.814 313 P CB 0.070 31.042 31.700 -1.214 0.000 0.787 314 F N 0.063 119.633 119.950 -0.634 0.000 2.557 314 F HA 0.554 5.422 4.527 0.569 0.000 0.316 314 F C -1.467 174.186 175.800 -0.246 0.000 1.141 314 F CA -1.705 56.067 58.000 -0.379 0.000 0.922 314 F CB 1.103 39.905 39.000 -0.331 0.000 1.194 314 F HN -0.408 nan 8.300 nan 0.000 0.443 315 I N 8.188 128.213 120.570 -0.909 0.000 2.362 315 I HA 0.431 4.949 4.170 0.579 0.000 0.289 315 I C -2.068 173.403 176.117 -1.077 0.000 0.994 315 I CA -2.690 58.136 61.300 -0.791 0.000 1.158 315 I CB 1.440 39.210 38.000 -0.383 0.000 1.315 315 I HN 0.394 nan 8.210 nan 0.000 0.451 316 P HA 0.110 nan 4.420 nan 0.000 0.271 316 P C -0.888 176.330 177.300 -0.136 0.000 1.218 316 P CA -0.531 62.293 63.100 -0.461 0.000 0.780 316 P CB 0.409 32.025 31.700 -0.140 0.000 0.901 317 K N 2.117 122.523 120.400 0.010 0.000 2.472 317 K HA 0.101 4.769 4.320 0.579 0.000 0.280 317 K C -0.181 176.513 176.600 0.158 0.000 1.028 317 K CA 0.447 56.785 56.287 0.085 0.000 1.045 317 K CB -0.229 32.332 32.500 0.103 0.000 0.902 317 K HN 0.441 nan 8.250 nan 0.000 0.478 318 F N 3.105 123.057 119.950 0.004 0.000 2.434 318 F HA 0.242 5.117 4.527 0.580 0.000 0.355 318 F C 0.312 176.132 175.800 0.032 0.000 1.115 318 F CA -0.654 57.359 58.000 0.023 0.000 1.010 318 F CB 1.068 40.070 39.000 0.003 0.000 1.234 318 F HN 0.363 nan 8.300 nan 0.000 0.439 319 K N 3.597 123.740 120.400 -0.429 0.000 2.379 319 K HA 0.515 5.182 4.320 0.579 0.000 0.194 319 K C 0.473 176.754 176.600 -0.532 0.000 1.031 319 K CA 0.500 56.586 56.287 -0.334 0.000 1.037 319 K CB 0.512 32.912 32.500 -0.165 0.000 0.824 319 K HN 0.836 nan 8.250 nan 0.000 0.516 320 G N 0.797 108.894 108.800 -1.173 0.000 2.356 320 G HA2 0.014 4.322 3.960 0.579 0.000 0.300 320 G HA3 0.014 4.322 3.960 0.579 0.000 0.300 320 G C -3.104 171.429 174.900 -0.611 0.000 1.331 320 G CA -1.283 43.310 45.100 -0.844 0.000 0.905 320 G HN -0.234 nan 8.290 nan 0.000 0.587 321 P HA 0.343 nan 4.420 nan 0.000 0.264 321 P C 1.087 178.314 177.300 -0.123 0.000 1.193 321 P CA 1.749 64.919 63.100 0.118 0.000 0.763 321 P CB 0.877 32.727 31.700 0.250 0.000 0.810 322 G N 2.067 110.664 108.800 -0.337 0.000 2.162 322 G HA2 -0.260 4.047 3.960 0.579 0.000 0.260 322 G HA3 -0.260 4.047 3.960 0.579 0.000 0.260 322 G C 0.047 174.784 174.900 -0.271 0.000 0.976 322 G CA 0.373 45.019 45.100 -0.757 0.000 0.655 322 G HN 0.735 nan 8.290 nan 0.000 0.533 323 D N 0.281 120.625 120.400 -0.094 0.000 2.350 323 D HA 0.499 5.486 4.640 0.579 0.000 0.249 323 D C 1.484 177.882 176.300 0.163 0.000 1.119 323 D CA 0.769 54.754 54.000 -0.024 0.000 0.886 323 D CB 0.748 41.479 40.800 -0.115 0.000 1.195 323 D HN 0.337 nan 8.370 nan 0.000 0.437 324 T N -0.409 114.246 114.554 0.168 0.000 3.228 324 T HA 0.170 4.868 4.350 0.579 0.000 0.278 324 T C 1.199 176.106 174.700 0.345 0.000 1.014 324 T CA -0.450 61.858 62.100 0.346 0.000 0.904 324 T CB -0.093 68.897 68.868 0.205 0.000 1.110 324 T HN 0.170 nan 8.240 nan 0.000 0.541 325 S N 2.573 118.400 115.700 0.213 0.000 2.442 325 S HA -0.043 4.774 4.470 0.579 0.000 0.236 325 S C 1.737 176.411 174.600 0.124 0.000 1.007 325 S CA 0.677 58.962 58.200 0.141 0.000 0.965 325 S CB -0.272 62.979 63.200 0.085 0.000 0.773 325 S HN 0.588 nan 8.310 nan 0.000 0.504 326 N N 0.361 119.134 118.700 0.123 0.000 2.461 326 N HA 0.176 5.264 4.740 0.579 0.000 0.188 326 N C -0.649 174.657 175.510 -0.340 0.000 1.134 326 N CA 0.358 53.360 53.050 -0.080 0.000 0.878 326 N CB 0.069 38.505 38.487 -0.085 0.000 0.972 326 N HN 0.311 nan 8.380 nan 0.000 0.456 327 F N 0.569 120.598 119.950 0.132 0.000 2.522 327 F HA 0.297 5.165 4.527 0.568 0.000 0.324 327 F C 0.748 176.622 175.800 0.122 0.000 1.077 327 F CA -1.173 56.921 58.000 0.157 0.000 0.944 327 F CB 1.212 40.340 39.000 0.213 0.000 1.175 327 F HN -0.247 nan 8.300 nan 0.000 0.468 328 D N 1.168 121.742 120.400 0.289 0.000 2.357 328 D HA 0.080 5.068 4.640 0.579 0.000 0.242 328 D C -0.668 175.693 176.300 0.101 0.000 1.153 328 D CA 0.119 54.179 54.000 0.099 0.000 0.918 328 D CB 0.708 41.467 40.800 -0.069 0.000 1.181 328 D HN 0.369 nan 8.370 nan 0.000 0.435 329 D N 0.294 120.678 120.400 -0.027 0.000 2.256 329 D HA 0.240 5.227 4.640 0.579 0.000 0.250 329 D C -0.418 175.796 176.300 -0.143 0.000 1.093 329 D CA 0.169 54.179 54.000 0.016 0.000 0.882 329 D CB 0.525 41.332 40.800 0.013 0.000 1.185 329 D HN 0.206 nan 8.370 nan 0.000 0.437 330 Y N 0.054 120.380 120.300 0.043 0.000 2.524 330 Y HA 0.189 5.086 4.550 0.578 0.000 0.344 330 Y C 0.921 176.832 175.900 0.019 0.000 1.012 330 Y CA -0.972 57.145 58.100 0.028 0.000 1.068 330 Y CB 1.222 39.694 38.460 0.020 0.000 1.249 330 Y HN 0.131 nan 8.280 nan 0.000 0.468 331 E N 2.359 122.659 120.200 0.167 0.000 2.415 331 E HA 0.010 4.708 4.350 0.579 0.000 0.263 331 E C -0.663 175.993 176.600 0.093 0.000 0.995 331 E CA 0.034 56.493 56.400 0.099 0.000 0.915 331 E CB 0.624 30.368 29.700 0.074 0.000 0.951 331 E HN 0.462 nan 8.360 nan 0.000 0.449 332 E N 2.470 122.708 120.200 0.064 0.000 2.277 332 E HA 0.245 4.943 4.350 0.579 0.000 0.274 332 E C -0.358 176.261 176.600 0.032 0.000 1.022 332 E CA -0.130 56.297 56.400 0.045 0.000 0.853 332 E CB 1.547 31.271 29.700 0.039 0.000 1.086 332 E HN 0.442 nan 8.360 nan 0.000 0.397 333 E N 1.330 121.543 120.200 0.022 0.000 2.308 333 E HA 0.137 4.834 4.350 0.579 0.000 0.275 333 E C -0.958 175.651 176.600 0.016 0.000 0.890 333 E CA -0.696 55.715 56.400 0.017 0.000 0.754 333 E CB 1.366 31.073 29.700 0.012 0.000 1.207 333 E HN 0.198 nan 8.360 nan 0.000 0.426 334 E N 2.436 122.646 120.200 0.018 0.000 2.414 334 E HA 0.043 4.740 4.350 0.579 0.000 0.263 334 E C 0.108 176.720 176.600 0.020 0.000 1.000 334 E CA 0.114 56.527 56.400 0.021 0.000 0.914 334 E CB 0.352 30.065 29.700 0.021 0.000 0.948 334 E HN 0.364 nan 8.360 nan 0.000 0.444 335 I N 3.111 123.699 120.570 0.030 0.000 2.363 335 I HA 0.092 4.610 4.170 0.579 0.000 0.292 335 I C 0.967 177.109 176.117 0.042 0.000 1.075 335 I CA 0.039 61.362 61.300 0.038 0.000 1.333 335 I CB -0.305 37.738 38.000 0.072 0.000 1.415 335 I HN 0.190 nan 8.210 nan 0.000 0.502 336 R N 5.168 125.685 120.500 0.029 0.000 2.312 336 R HA 0.663 5.351 4.340 0.579 0.000 0.311 336 R C -0.777 175.545 176.300 0.037 0.000 1.004 336 R CA -0.405 55.713 56.100 0.030 0.000 0.902 336 R CB 1.404 31.716 30.300 0.019 0.000 1.073 336 R HN 0.423 nan 8.270 nan 0.000 0.457 340 N N 3.356 122.073 118.700 0.027 0.000 2.361 340 N HA 0.298 5.386 4.740 0.579 0.000 0.302 340 N C -0.949 174.580 175.510 0.031 0.000 1.074 340 N CA -0.343 52.724 53.050 0.027 0.000 0.850 340 N CB 2.284 40.784 38.487 0.023 0.000 1.228 340 N HN 0.305 nan 8.380 nan 0.000 0.491 341 E N 1.684 121.906 120.200 0.036 0.000 2.324 341 E HA 0.013 4.710 4.350 0.579 0.000 0.271 341 E C -0.692 175.931 176.600 0.039 0.000 1.028 341 E CA -0.155 56.270 56.400 0.042 0.000 0.890 341 E CB 0.464 30.193 29.700 0.049 0.000 1.004 341 E HN 0.144 nan 8.360 nan 0.000 0.431 342 K N 3.127 123.549 120.400 0.038 0.000 2.182 342 K HA 0.236 4.904 4.320 0.579 0.000 0.262 342 K C -0.172 176.476 176.600 0.080 0.000 0.957 342 K CA -0.633 55.680 56.287 0.043 0.000 0.842 342 K CB 1.290 33.804 32.500 0.024 0.000 1.099 342 K HN 0.750 nan 8.250 nan 0.000 0.438 343 C N 1.829 121.184 119.300 0.092 0.000 4.350 343 C HA -0.130 4.677 4.460 0.579 0.000 0.302 343 C C 1.915 177.011 174.990 0.177 0.000 1.390 343 C CA 0.535 59.639 59.018 0.144 0.000 2.016 343 C CB -2.448 25.463 27.740 0.284 0.000 1.271 343 C HN 1.072 nan 8.230 nan 0.000 0.760 344 G N 0.960 109.824 108.800 0.106 0.000 2.459 344 G HA2 -0.209 4.098 3.960 0.579 0.000 0.217 344 G HA3 -0.209 4.098 3.960 0.579 0.000 0.217 344 G C 1.547 176.493 174.900 0.077 0.000 1.183 344 G CA 1.273 46.435 45.100 0.102 0.000 0.776 344 G HN 0.635 nan 8.290 nan 0.000 0.552 345 K N 0.826 121.241 120.400 0.025 0.000 2.057 345 K HA -0.051 4.617 4.320 0.579 0.000 0.207 345 K C 2.297 178.851 176.600 -0.076 0.000 1.049 345 K CA 1.320 57.598 56.287 -0.015 0.000 0.931 345 K CB -0.476 32.005 32.500 -0.030 0.000 0.714 345 K HN 0.333 nan 8.250 nan 0.000 0.440 346 E N -0.043 120.059 120.200 -0.163 0.000 2.118 346 E HA -0.112 4.586 4.350 0.579 0.000 0.195 346 E C 0.885 177.131 176.600 -0.590 0.000 0.992 346 E CA 1.120 57.251 56.400 -0.449 0.000 0.804 346 E CB -0.126 29.163 29.700 -0.684 0.000 0.741 346 E HN 0.261 nan 8.360 nan 0.000 0.458 347 F N -0.837 119.117 119.950 0.007 0.000 2.698 347 F HA 0.303 5.178 4.527 0.579 0.000 0.304 347 F C 1.788 177.641 175.800 0.088 0.000 1.108 347 F CA -0.288 57.736 58.000 0.040 0.000 1.263 347 F CB 0.211 39.191 39.000 -0.033 0.000 1.013 347 F HN -0.135 nan 8.300 nan 0.000 0.532 348 S N 1.145 116.934 115.700 0.147 0.000 2.372 348 S HA -0.291 4.526 4.470 0.579 0.000 0.227 348 S C 2.209 176.888 174.600 0.131 0.000 1.044 348 S CA 2.421 60.691 58.200 0.118 0.000 1.050 348 S CB -0.200 63.030 63.200 0.049 0.000 0.901 348 S HN 0.703 nan 8.310 nan 0.000 0.447 349 E N -0.881 119.387 120.200 0.115 0.000 2.427 349 E HA 0.008 4.705 4.350 0.579 0.000 0.196 349 E C 0.853 177.530 176.600 0.128 0.000 1.028 349 E CA -0.120 56.328 56.400 0.080 0.000 0.864 349 E CB -0.282 29.427 29.700 0.015 0.000 0.813 349 E HN 0.542 nan 8.360 nan 0.000 0.514 350 F N 0.000 120.006 119.950 0.093 0.000 2.286 350 F HA 0.000 4.874 4.527 0.578 0.000 0.279 350 F CA 0.000 58.059 58.000 0.098 0.000 1.383 350 F CB 0.000 39.082 39.000 0.137 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574