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 2uw3_1_A DATA FIRST_RESID 14 DATA SEQUENCE SVKEFLAKAK EDFLKKWENP AQNTAHLDQF ERIKTLGTGS FGRVMLVKHM DATA SEQUENCE ETGNHYAMKI LDKQKVVKLK QIEHTLNEKR ILQAVNFPFL TKLEFSFKDN DATA SEQUENCE SNLYMVMEYA PGGEMFSHLR RIGRFXEPHA RFYAAQIVLT FEYLHSLDLI DATA SEQUENCE YRDLKPENLM IDQQGYIKVT 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 0.000 174.630 174.600 0.049 0.000 1.055 14 S CA 0.000 58.219 58.200 0.032 0.000 1.107 14 S CB 0.000 63.222 63.200 0.036 0.000 0.593 15 V N 5.072 124.998 119.914 0.019 0.000 2.323 15 V HA -0.035 4.508 4.120 0.704 0.000 0.244 15 V C 2.603 178.755 176.094 0.095 0.000 1.041 15 V CA 2.090 64.408 62.300 0.030 0.000 1.025 15 V CB -0.576 31.231 31.823 -0.028 0.000 0.656 15 V HN 0.902 nan 8.190 nan 0.000 0.451 16 K N -0.068 120.364 120.400 0.053 0.000 2.032 16 K HA -0.279 4.464 4.320 0.704 0.000 0.209 16 K C 2.278 178.916 176.600 0.064 0.000 1.048 16 K CA 2.159 58.474 56.287 0.047 0.000 0.927 16 K CB -0.146 32.367 32.500 0.022 0.000 0.712 16 K HN 0.569 nan 8.250 nan 0.000 0.441 17 E N -0.378 119.866 120.200 0.074 0.000 2.077 17 E HA -0.214 4.559 4.350 0.704 0.000 0.193 17 E C 1.884 178.543 176.600 0.098 0.000 0.989 17 E CA 1.107 57.550 56.400 0.072 0.000 0.800 17 E CB -0.166 29.575 29.700 0.069 0.000 0.746 17 E HN 0.315 nan 8.360 nan 0.000 0.452 18 F N 0.749 120.698 119.950 -0.001 0.000 2.102 18 F HA -0.217 4.728 4.527 0.698 0.000 0.298 18 F C 1.826 177.651 175.800 0.043 0.000 1.105 18 F CA 1.002 59.008 58.000 0.010 0.000 1.239 18 F CB -0.136 38.844 39.000 -0.034 0.000 0.991 18 F HN 0.077 nan 8.300 nan 0.000 0.474 19 L N 0.769 122.099 121.223 0.179 0.000 2.017 19 L HA -0.145 4.618 4.340 0.704 0.000 0.208 19 L C 2.833 179.676 176.870 -0.044 0.000 1.073 19 L CA 1.907 56.791 54.840 0.072 0.000 0.745 19 L CB -2.037 40.081 42.059 0.097 0.000 0.894 19 L HN 0.266 nan 8.230 nan 0.000 0.432 20 A N -0.962 121.846 122.820 -0.020 0.000 1.903 20 A HA -0.281 4.461 4.320 0.704 0.000 0.219 20 A C 2.449 180.002 177.584 -0.050 0.000 1.191 20 A CA 2.129 54.148 52.037 -0.029 0.000 0.638 20 A CB -0.521 18.474 19.000 -0.008 0.000 0.823 20 A HN 0.303 nan 8.150 nan 0.000 0.451 21 K N -0.573 119.775 120.400 -0.085 0.000 2.228 21 K HA 0.107 4.850 4.320 0.704 0.000 0.202 21 K C 2.127 178.654 176.600 -0.122 0.000 1.051 21 K CA 1.037 57.266 56.287 -0.096 0.000 0.960 21 K CB -0.307 32.129 32.500 -0.106 0.000 0.743 21 K HN 0.415 nan 8.250 nan 0.000 0.458 22 A N 1.165 123.865 122.820 -0.200 0.000 1.897 22 A HA -0.148 4.595 4.320 0.704 0.000 0.215 22 A C 2.083 179.669 177.584 0.003 0.000 1.181 22 A CA 1.576 53.551 52.037 -0.104 0.000 0.620 22 A CB -0.299 18.653 19.000 -0.080 0.000 0.821 22 A HN 0.285 nan 8.150 nan 0.000 0.443 23 K N -0.096 120.277 120.400 -0.044 0.000 2.148 23 K HA -0.164 4.579 4.320 0.704 0.000 0.204 23 K C 1.975 178.622 176.600 0.077 0.000 1.050 23 K CA 1.527 57.816 56.287 0.003 0.000 0.942 23 K CB -0.108 32.362 32.500 -0.050 0.000 0.724 23 K HN 0.636 nan 8.250 nan 0.000 0.446 24 E N 0.350 120.571 120.200 0.034 0.000 2.047 24 E HA -0.201 4.572 4.350 0.704 0.000 0.191 24 E C 1.150 177.782 176.600 0.053 0.000 0.987 24 E CA 1.547 57.969 56.400 0.036 0.000 0.799 24 E CB 0.071 29.777 29.700 0.010 0.000 0.752 24 E HN 0.323 nan 8.360 nan 0.000 0.449 25 D N 0.105 120.541 120.400 0.061 0.000 2.117 25 D HA -0.174 4.889 4.640 0.704 0.000 0.197 25 D C 1.649 178.022 176.300 0.121 0.000 0.987 25 D CA 0.875 54.921 54.000 0.078 0.000 0.829 25 D CB -0.470 40.380 40.800 0.083 0.000 0.961 25 D HN 0.226 nan 8.370 nan 0.000 0.460 26 F N 1.010 120.977 119.950 0.028 0.000 2.102 26 F HA -0.152 4.798 4.527 0.706 0.000 0.298 26 F C 1.957 177.811 175.800 0.090 0.000 1.105 26 F CA 0.834 58.862 58.000 0.047 0.000 1.239 26 F CB -0.234 38.743 39.000 -0.037 0.000 0.991 26 F HN -0.144 nan 8.300 nan 0.000 0.474 27 L N 0.960 122.178 121.223 -0.008 0.000 2.042 27 L HA -0.204 4.559 4.340 0.704 0.000 0.210 27 L C 2.329 179.173 176.870 -0.043 0.000 1.076 27 L CA 1.753 56.564 54.840 -0.049 0.000 0.749 27 L CB -1.195 40.904 42.059 0.066 0.000 0.893 27 L HN 0.124 nan 8.230 nan 0.000 0.432 28 K N -0.659 119.724 120.400 -0.028 0.000 2.032 28 K HA -0.196 4.547 4.320 0.704 0.000 0.209 28 K C 2.080 178.644 176.600 -0.060 0.000 1.048 28 K CA 1.548 57.819 56.287 -0.026 0.000 0.927 28 K CB -0.158 32.336 32.500 -0.011 0.000 0.712 28 K HN 0.254 nan 8.250 nan 0.000 0.441 29 K N -0.024 120.323 120.400 -0.088 0.000 2.097 29 K HA -0.148 4.595 4.320 0.704 0.000 0.205 29 K C 1.921 178.430 176.600 -0.152 0.000 1.050 29 K CA 1.089 57.314 56.287 -0.103 0.000 0.938 29 K CB -0.182 32.276 32.500 -0.070 0.000 0.718 29 K HN 0.377 nan 8.250 nan 0.000 0.442 30 W N 2.502 123.495 121.300 -0.511 0.000 2.338 30 W HA -0.231 4.851 4.660 0.703 0.000 0.304 30 W C 1.150 177.517 176.519 -0.254 0.000 1.212 30 W CA 1.500 58.536 57.345 -0.516 0.000 1.264 30 W CB 0.164 29.095 29.460 -0.882 0.000 1.142 30 W HN 0.069 nan 8.180 nan 0.000 0.512 31 E N -0.431 119.679 120.200 -0.151 0.000 2.230 31 E HA -0.085 4.688 4.350 0.704 0.000 0.192 31 E C 0.419 176.913 176.600 -0.177 0.000 0.987 31 E CA 0.716 57.010 56.400 -0.177 0.000 0.841 31 E CB -0.485 29.200 29.700 -0.025 0.000 0.783 31 E HN 0.126 nan 8.360 nan 0.000 0.481 32 N N 1.129 119.744 118.700 -0.142 0.000 2.844 32 N HA 0.195 5.357 4.740 0.704 0.000 0.268 32 N C -2.807 172.631 175.510 -0.119 0.000 1.574 32 N CA -1.749 51.231 53.050 -0.116 0.000 0.838 32 N CB 1.070 39.515 38.487 -0.070 0.000 1.177 32 N HN -0.179 nan 8.380 nan 0.000 0.495 33 P HA 0.126 nan 4.420 nan 0.000 0.268 33 P C -0.482 176.759 177.300 -0.099 0.000 1.204 33 P CA -0.247 62.765 63.100 -0.146 0.000 0.768 33 P CB 0.618 32.198 31.700 -0.200 0.000 0.842 34 A N 3.180 125.952 122.820 -0.080 0.000 2.498 34 A HA 0.269 5.011 4.320 0.704 0.000 0.239 34 A C 0.124 177.676 177.584 -0.054 0.000 1.068 34 A CA 0.453 52.461 52.037 -0.049 0.000 0.766 34 A CB -0.284 18.692 19.000 -0.040 0.000 1.003 34 A HN 0.623 nan 8.150 nan 0.000 0.497 35 Q N 1.012 120.810 119.800 -0.004 0.000 2.353 35 Q HA 0.383 5.145 4.340 0.704 0.000 0.275 35 Q C -0.468 175.591 176.000 0.098 0.000 1.029 35 Q CA -0.530 55.285 55.803 0.021 0.000 0.848 35 Q CB 1.177 29.923 28.738 0.013 0.000 1.390 35 Q HN 0.950 nan 8.270 nan 0.000 0.401 36 N N 1.162 119.965 118.700 0.172 0.000 2.714 36 N HA -0.171 4.992 4.740 0.704 0.000 0.253 36 N C -0.296 175.336 175.510 0.203 0.000 1.024 36 N CA 1.483 54.667 53.050 0.223 0.000 0.726 36 N CB -0.868 37.719 38.487 0.166 0.000 0.908 36 N HN 0.726 nan 8.380 nan 0.000 0.542 37 T N -3.091 111.622 114.554 0.264 0.000 3.105 37 T HA 0.692 5.465 4.350 0.704 0.000 0.253 37 T C 0.648 175.528 174.700 0.299 0.000 1.047 37 T CA 0.404 62.666 62.100 0.270 0.000 0.944 37 T CB 0.487 69.531 68.868 0.294 0.000 1.016 37 T HN 0.647 nan 8.240 nan 0.000 0.544 38 A N 0.251 123.188 122.820 0.195 0.000 2.524 38 A HA 0.708 5.451 4.320 0.704 0.000 0.303 38 A C -1.696 175.541 177.584 -0.578 0.000 1.195 38 A CA -0.890 51.067 52.037 -0.133 0.000 0.651 38 A CB 0.969 19.845 19.000 -0.207 0.000 1.323 38 A HN 0.418 nan 8.150 nan 0.000 0.479 39 H N -0.352 118.144 119.070 -0.957 0.000 3.012 39 H HA 0.410 5.388 4.556 0.704 0.000 0.367 39 H C 0.120 174.902 175.328 -0.910 0.000 1.211 39 H CA -0.355 55.058 56.048 -1.059 0.000 1.139 39 H CB 1.896 31.387 29.762 -0.452 0.000 1.838 39 H HN 0.571 nan 8.280 nan 0.000 0.550 40 L N 1.758 122.452 121.223 -0.883 0.000 2.043 40 L HA -0.227 4.535 4.340 0.704 0.000 0.212 40 L C 0.969 177.910 176.870 0.119 0.000 1.075 40 L CA 2.575 57.281 54.840 -0.222 0.000 0.752 40 L CB -0.219 41.676 42.059 -0.273 0.000 0.891 40 L HN 0.683 nan 8.230 nan 0.000 0.432 41 D N -2.265 118.278 120.400 0.239 0.000 2.336 41 D HA -0.136 4.927 4.640 0.704 0.000 0.229 41 D C 1.602 177.872 176.300 -0.050 0.000 1.061 41 D CA 0.145 54.195 54.000 0.083 0.000 0.875 41 D CB -0.111 40.710 40.800 0.036 0.000 0.904 41 D HN 0.399 nan 8.370 nan 0.000 0.525 42 Q N -0.578 119.141 119.800 -0.136 0.000 2.482 42 Q HA 0.124 4.886 4.340 0.704 0.000 0.209 42 Q C -0.512 175.135 176.000 -0.588 0.000 0.961 42 Q CA 0.366 55.918 55.803 -0.418 0.000 0.945 42 Q CB 0.109 28.508 28.738 -0.565 0.000 1.012 42 Q HN 0.335 nan 8.270 nan 0.000 0.515 43 F N 0.135 120.080 119.950 -0.008 0.000 2.551 43 F HA 0.296 5.246 4.527 0.704 0.000 0.316 43 F C 0.039 175.849 175.800 0.016 0.000 1.089 43 F CA -1.201 56.825 58.000 0.044 0.000 0.915 43 F CB 1.628 40.674 39.000 0.078 0.000 1.186 43 F HN -0.197 nan 8.300 nan 0.000 0.456 44 E N 3.361 123.674 120.200 0.189 0.000 2.200 44 E HA 0.308 5.080 4.350 0.704 0.000 0.283 44 E C -0.665 176.016 176.600 0.135 0.000 1.015 44 E CA -0.698 55.770 56.400 0.113 0.000 0.819 44 E CB 0.770 30.502 29.700 0.053 0.000 1.081 44 E HN 0.558 nan 8.360 nan 0.000 0.397 45 R N 4.840 125.401 120.500 0.102 0.000 2.234 45 R HA 0.269 5.032 4.340 0.704 0.000 0.324 45 R C 0.640 176.972 176.300 0.054 0.000 1.054 45 R CA -0.041 56.105 56.100 0.077 0.000 0.912 45 R CB 0.841 31.180 30.300 0.066 0.000 1.030 45 R HN 0.655 nan 8.270 nan 0.000 0.455 46 I N 0.881 121.475 120.570 0.040 0.000 2.899 46 I HA 0.101 4.694 4.170 0.704 0.000 0.257 46 I C 0.611 176.734 176.117 0.011 0.000 1.115 46 I CA 0.501 61.818 61.300 0.029 0.000 1.451 46 I CB 0.386 38.406 38.000 0.034 0.000 1.251 46 I HN 0.373 nan 8.210 nan 0.000 0.456 47 K N 0.222 120.614 120.400 -0.013 0.000 2.622 47 K HA 0.239 4.982 4.320 0.704 0.000 0.273 47 K C -1.375 175.205 176.600 -0.034 0.000 0.957 47 K CA -0.401 55.880 56.287 -0.009 0.000 0.861 47 K CB 2.139 34.634 32.500 -0.008 0.000 1.405 47 K HN -0.164 nan 8.250 nan 0.000 0.406 48 T N 3.793 118.349 114.554 0.003 0.000 2.794 48 T HA 0.248 5.021 4.350 0.704 0.000 0.296 48 T C 1.356 176.047 174.700 -0.015 0.000 0.949 48 T CA -0.134 61.948 62.100 -0.029 0.000 1.101 48 T CB 0.382 69.249 68.868 -0.002 0.000 0.905 48 T HN 0.400 nan 8.240 nan 0.000 0.516 49 L N 2.195 123.328 121.223 -0.150 0.000 2.463 49 L HA 0.403 5.166 4.340 0.704 0.000 0.219 49 L C 1.310 178.086 176.870 -0.158 0.000 1.088 49 L CA -0.082 54.649 54.840 -0.181 0.000 0.849 49 L CB 0.135 41.933 42.059 -0.435 0.000 1.012 49 L HN 0.771 nan 8.230 nan 0.000 0.468 50 G N -1.279 107.223 108.800 -0.496 0.000 2.547 50 G HA2 0.459 4.842 3.960 0.704 0.000 0.291 50 G HA3 0.459 4.842 3.960 0.704 0.000 0.291 50 G C -1.455 173.039 174.900 -0.677 0.000 1.471 50 G CA -0.295 44.349 45.100 -0.761 0.000 0.798 50 G HN -0.279 nan 8.290 nan 0.000 0.504 51 T N -0.868 113.326 114.554 -0.601 0.000 2.916 51 T HA 0.886 5.658 4.350 0.704 0.000 0.292 51 T C 0.239 174.829 174.700 -0.184 0.000 1.055 51 T CA 0.257 62.169 62.100 -0.314 0.000 1.009 51 T CB 1.924 70.673 68.868 -0.199 0.000 1.118 51 T HN 1.408 nan 8.240 nan 0.000 0.497 52 G N 0.014 108.715 108.800 -0.165 0.000 2.721 52 G HA2 0.494 4.876 3.960 0.704 0.000 0.296 52 G HA3 0.494 4.876 3.960 0.704 0.000 0.296 52 G C 0.853 175.672 174.900 -0.136 0.000 1.383 52 G CA -0.041 44.954 45.100 -0.175 0.000 0.788 52 G HN 0.656 nan 8.290 nan 0.000 0.500 53 S N -0.420 115.201 115.700 -0.132 0.000 2.345 53 S HA -0.042 4.851 4.470 0.704 0.000 0.220 53 S C 1.715 176.416 174.600 0.168 0.000 1.031 53 S CA 1.962 60.212 58.200 0.082 0.000 0.996 53 S CB -0.467 62.912 63.200 0.297 0.000 0.882 53 S HN 0.673 nan 8.310 nan 0.000 0.445 54 F N 1.284 121.218 119.950 -0.028 0.000 2.695 54 F HA 0.731 5.682 4.527 0.707 0.000 0.303 54 F C 0.962 176.707 175.800 -0.091 0.000 1.091 54 F CA -1.141 56.828 58.000 -0.051 0.000 1.300 54 F CB -0.511 38.463 39.000 -0.043 0.000 1.071 54 F HN 0.434 nan 8.300 nan 0.000 0.578 55 G N 0.686 109.357 108.800 -0.216 0.000 2.550 55 G HA2 0.599 4.982 3.960 0.704 0.000 0.293 55 G HA3 0.599 4.982 3.960 0.704 0.000 0.293 55 G C -1.565 173.212 174.900 -0.204 0.000 1.402 55 G CA -1.225 43.754 45.100 -0.202 0.000 0.784 55 G HN 0.306 nan 8.290 nan 0.000 0.482 56 R N -1.779 118.614 120.500 -0.178 0.000 2.939 56 R HA 0.870 5.633 4.340 0.704 0.000 0.254 56 R C -1.566 174.639 176.300 -0.160 0.000 1.123 56 R CA -0.896 55.097 56.100 -0.177 0.000 1.020 56 R CB 1.959 32.169 30.300 -0.149 0.000 1.206 56 R HN 0.390 nan 8.270 nan 0.000 0.491 57 V N 1.664 121.480 119.914 -0.163 0.000 2.531 57 V HA 0.431 4.974 4.120 0.704 0.000 0.301 57 V C -0.443 175.573 176.094 -0.129 0.000 1.034 57 V CA -0.655 61.572 62.300 -0.122 0.000 0.865 57 V CB 1.588 33.356 31.823 -0.092 0.000 0.995 57 V HN 0.675 nan 8.190 nan 0.000 0.424 58 M N 4.543 124.087 119.600 -0.094 0.000 2.456 58 M HA 0.525 5.428 4.480 0.704 0.000 0.324 58 M C -0.646 175.590 176.300 -0.107 0.000 1.124 58 M CA -0.681 54.564 55.300 -0.093 0.000 0.959 58 M CB 2.407 34.979 32.600 -0.047 0.000 1.692 58 M HN 0.438 nan 8.290 nan 0.000 0.444 59 L N 4.198 125.319 121.223 -0.170 0.000 2.455 59 L HA 0.405 5.168 4.340 0.704 0.000 0.272 59 L C -0.695 176.140 176.870 -0.059 0.000 1.174 59 L CA -0.230 54.471 54.840 -0.231 0.000 0.869 59 L CB 0.497 42.343 42.059 -0.355 0.000 1.130 59 L HN 0.661 nan 8.230 nan 0.000 0.474 60 V N 2.325 122.258 119.914 0.032 0.000 3.102 60 V HA 0.585 5.127 4.120 0.704 0.000 0.312 60 V C -0.841 175.380 176.094 0.211 0.000 1.135 60 V CA -1.145 61.241 62.300 0.143 0.000 1.022 60 V CB 2.014 33.935 31.823 0.164 0.000 1.056 60 V HN 0.783 nan 8.190 nan 0.000 0.436 61 K N 1.129 121.641 120.400 0.187 0.000 2.323 61 K HA 0.442 5.185 4.320 0.704 0.000 0.259 61 K C -1.204 175.525 176.600 0.214 0.000 0.947 61 K CA -0.742 55.562 56.287 0.028 0.000 0.819 61 K CB 0.993 33.379 32.500 -0.190 0.000 1.109 61 K HN 1.051 nan 8.250 nan 0.000 0.429 62 H N 4.903 124.047 119.070 0.123 0.000 2.934 62 H HA 0.099 5.079 4.556 0.706 0.000 0.273 62 H C 0.876 176.116 175.328 -0.147 0.000 1.121 62 H CA 0.365 56.381 56.048 -0.053 0.000 1.451 62 H CB 0.536 30.444 29.762 0.244 0.000 1.469 62 H HN 0.695 nan 8.280 nan 0.000 0.476 63 M N 2.722 122.063 119.600 -0.432 0.000 2.159 63 M HA -0.143 4.760 4.480 0.704 0.000 0.263 63 M C 2.014 178.103 176.300 -0.352 0.000 1.063 63 M CA 1.434 56.541 55.300 -0.322 0.000 1.110 63 M CB 0.062 32.501 32.600 -0.269 0.000 1.374 63 M HN 0.676 nan 8.290 nan 0.000 0.411 64 E N -0.458 119.400 120.200 -0.569 0.000 2.204 64 E HA -0.161 4.612 4.350 0.704 0.000 0.195 64 E C 1.652 178.126 176.600 -0.211 0.000 0.990 64 E CA 2.007 58.176 56.400 -0.385 0.000 0.821 64 E CB -0.827 28.623 29.700 -0.415 0.000 0.750 64 E HN 0.624 nan 8.360 nan 0.000 0.477 65 T N -4.171 110.278 114.554 -0.175 0.000 2.971 65 T HA 0.415 5.187 4.350 0.704 0.000 0.252 65 T C 1.558 176.253 174.700 -0.009 0.000 1.022 65 T CA 0.462 62.565 62.100 0.005 0.000 0.980 65 T CB 0.534 69.518 68.868 0.193 0.000 1.044 65 T HN 0.320 nan 8.240 nan 0.000 0.501 66 G N 2.242 111.003 108.800 -0.066 0.000 2.155 66 G HA2 -0.260 4.123 3.960 0.704 0.000 0.257 66 G HA3 -0.260 4.123 3.960 0.704 0.000 0.257 66 G C -0.087 174.739 174.900 -0.123 0.000 0.983 66 G CA -0.037 45.007 45.100 -0.093 0.000 0.676 66 G HN 0.603 nan 8.290 nan 0.000 0.528 67 N N 0.524 119.189 118.700 -0.058 0.000 2.518 67 N HA 0.353 5.515 4.740 0.704 0.000 0.266 67 N C 0.068 175.350 175.510 -0.380 0.000 1.196 67 N CA 0.133 53.074 53.050 -0.181 0.000 0.947 67 N CB 0.372 38.731 38.487 -0.214 0.000 1.098 67 N HN 0.457 nan 8.380 nan 0.000 0.450 68 H N 0.944 119.862 119.070 -0.253 0.000 2.502 68 H HA 0.350 5.328 4.556 0.703 0.000 0.327 68 H C -0.583 174.541 175.328 -0.340 0.000 1.099 68 H CA 0.192 56.131 56.048 -0.181 0.000 1.323 68 H CB 0.560 30.299 29.762 -0.038 0.000 1.450 68 H HN 0.436 nan 8.280 nan 0.000 0.502 69 Y N -0.221 120.242 120.300 0.271 0.000 2.638 69 Y HA 0.574 5.542 4.550 0.697 0.000 0.339 69 Y C -0.514 175.450 175.900 0.106 0.000 1.084 69 Y CA -1.402 56.839 58.100 0.234 0.000 1.068 69 Y CB 1.526 40.129 38.460 0.238 0.000 1.294 69 Y HN 0.680 nan 8.280 nan 0.000 0.480 70 A N 2.204 125.220 122.820 0.326 0.000 2.258 70 A HA 0.651 5.394 4.320 0.704 0.000 0.316 70 A C -0.870 176.764 177.584 0.083 0.000 1.279 70 A CA -0.573 51.557 52.037 0.154 0.000 0.876 70 A CB 0.217 19.343 19.000 0.210 0.000 1.170 70 A HN 0.779 nan 8.150 nan 0.000 0.520 71 M N 3.419 123.019 119.600 -0.001 0.000 2.088 71 M HA 0.330 5.233 4.480 0.704 0.000 0.346 71 M C -0.185 176.083 176.300 -0.053 0.000 1.111 71 M CA -0.379 54.885 55.300 -0.060 0.000 1.017 71 M CB 0.635 33.159 32.600 -0.127 0.000 1.568 71 M HN 0.655 nan 8.290 nan 0.000 0.445 72 K N 5.632 125.997 120.400 -0.058 0.000 2.312 72 K HA 0.457 5.199 4.320 0.704 0.000 0.287 72 K C -1.506 175.004 176.600 -0.149 0.000 1.062 72 K CA -0.182 56.052 56.287 -0.088 0.000 0.934 72 K CB 0.499 32.961 32.500 -0.063 0.000 1.027 72 K HN 0.693 nan 8.250 nan 0.000 0.478 73 I N 5.645 126.101 120.570 -0.190 0.000 2.389 73 I HA 0.253 4.845 4.170 0.704 0.000 0.288 73 I C -1.058 174.863 176.117 -0.326 0.000 0.999 73 I CA -0.968 60.136 61.300 -0.327 0.000 1.129 73 I CB 1.378 39.243 38.000 -0.225 0.000 1.288 73 I HN 0.314 nan 8.210 nan 0.000 0.444 74 L N 5.203 126.170 121.223 -0.427 0.000 2.333 74 L HA 0.389 5.151 4.340 0.704 0.000 0.280 74 L C -0.190 176.461 176.870 -0.365 0.000 1.004 74 L CA -0.493 54.158 54.840 -0.316 0.000 0.820 74 L CB 1.385 43.282 42.059 -0.270 0.000 1.247 74 L HN 0.544 nan 8.230 nan 0.000 0.416 75 D N 3.027 123.295 120.400 -0.220 0.000 2.338 75 D HA 0.048 5.110 4.640 0.704 0.000 0.255 75 D C 1.025 177.211 176.300 -0.190 0.000 1.237 75 D CA 0.080 53.966 54.000 -0.190 0.000 0.883 75 D CB 1.147 41.891 40.800 -0.092 0.000 1.087 75 D HN 0.461 nan 8.370 nan 0.000 0.485 76 K N 2.541 122.770 120.400 -0.286 0.000 2.113 76 K HA -0.211 4.532 4.320 0.704 0.000 0.208 76 K C 1.865 178.463 176.600 -0.004 0.000 1.047 76 K CA 1.277 57.389 56.287 -0.292 0.000 0.928 76 K CB 0.172 32.485 32.500 -0.313 0.000 0.716 76 K HN 0.557 nan 8.250 nan 0.000 0.446 77 Q N 0.527 120.322 119.800 -0.008 0.000 2.124 77 Q HA -0.137 4.626 4.340 0.704 0.000 0.202 77 Q C 1.880 177.892 176.000 0.020 0.000 0.977 77 Q CA 1.364 57.182 55.803 0.025 0.000 0.850 77 Q CB 0.065 28.808 28.738 0.009 0.000 0.901 77 Q HN 0.251 nan 8.270 nan 0.000 0.429 78 K N -0.153 120.253 120.400 0.010 0.000 2.103 78 K HA -0.064 4.679 4.320 0.704 0.000 0.204 78 K C 2.084 178.684 176.600 -0.001 0.000 1.052 78 K CA 0.927 57.229 56.287 0.025 0.000 0.945 78 K CB 0.054 32.590 32.500 0.060 0.000 0.722 78 K HN 0.007 nan 8.250 nan 0.000 0.443 79 V N 1.221 121.140 119.914 0.008 0.000 2.287 79 V HA -0.253 4.289 4.120 0.704 0.000 0.248 79 V C 2.281 178.332 176.094 -0.071 0.000 1.053 79 V CA 1.591 63.844 62.300 -0.078 0.000 1.027 79 V CB -0.409 31.464 31.823 0.084 0.000 0.646 79 V HN 0.082 nan 8.190 nan 0.000 0.447 80 V N -0.384 119.559 119.914 0.049 0.000 2.295 80 V HA -0.303 4.239 4.120 0.704 0.000 0.246 80 V C 2.439 178.506 176.094 -0.044 0.000 1.049 80 V CA 2.225 64.531 62.300 0.011 0.000 1.024 80 V CB -0.697 31.153 31.823 0.045 0.000 0.648 80 V HN 0.525 nan 8.190 nan 0.000 0.447 81 K N -0.383 119.996 120.400 -0.035 0.000 2.152 81 K HA -0.116 4.627 4.320 0.704 0.000 0.206 81 K C 1.783 178.345 176.600 -0.062 0.000 1.048 81 K CA 1.287 57.552 56.287 -0.037 0.000 0.933 81 K CB -0.219 32.272 32.500 -0.015 0.000 0.721 81 K HN 0.370 nan 8.250 nan 0.000 0.447 82 L N 0.568 121.718 121.223 -0.123 0.000 2.591 82 L HA 0.056 4.818 4.340 0.704 0.000 0.228 82 L C -0.083 176.679 176.870 -0.181 0.000 1.133 82 L CA 0.138 54.876 54.840 -0.170 0.000 0.880 82 L CB -0.048 41.807 42.059 -0.340 0.000 1.033 82 L HN 0.108 nan 8.230 nan 0.000 0.450 83 K N 0.435 120.743 120.400 -0.152 0.000 3.096 83 K HA -0.208 4.535 4.320 0.704 0.000 0.266 83 K C 0.110 176.603 176.600 -0.178 0.000 1.043 83 K CA 0.159 56.364 56.287 -0.135 0.000 0.758 83 K CB -0.970 31.474 32.500 -0.093 0.000 1.260 83 K HN 0.295 nan 8.250 nan 0.000 0.481 84 Q N -0.559 119.106 119.800 -0.225 0.000 2.157 84 Q HA 0.239 5.001 4.340 0.704 0.000 0.229 84 Q C 1.420 177.407 176.000 -0.022 0.000 0.827 84 Q CA -0.013 55.675 55.803 -0.192 0.000 1.055 84 Q CB 0.311 28.718 28.738 -0.552 0.000 1.157 84 Q HN 0.476 nan 8.270 nan 0.000 0.482 85 I N 0.278 120.826 120.570 -0.037 0.000 2.113 85 I HA -0.294 4.299 4.170 0.704 0.000 0.238 85 I C 2.307 178.459 176.117 0.058 0.000 1.070 85 I CA 1.407 62.710 61.300 0.004 0.000 1.332 85 I CB 0.029 37.883 38.000 -0.243 0.000 1.044 85 I HN 0.167 nan 8.210 nan 0.000 0.402 86 E N 0.576 120.765 120.200 -0.019 0.000 2.077 86 E HA -0.233 4.540 4.350 0.704 0.000 0.193 86 E C 2.090 178.809 176.600 0.197 0.000 0.989 86 E CA 1.696 58.124 56.400 0.046 0.000 0.800 86 E CB -0.214 29.478 29.700 -0.014 0.000 0.746 86 E HN 0.533 nan 8.360 nan 0.000 0.452 87 H N -1.434 117.716 119.070 0.133 0.000 2.387 87 H HA -0.066 4.914 4.556 0.707 0.000 0.299 87 H C 1.842 177.276 175.328 0.176 0.000 1.090 87 H CA 1.352 57.496 56.048 0.160 0.000 1.332 87 H CB 0.173 30.028 29.762 0.155 0.000 1.386 87 H HN 0.169 nan 8.280 nan 0.000 0.516 88 T N 0.949 115.705 114.554 0.336 0.000 2.777 88 T HA -0.098 4.674 4.350 0.704 0.000 0.266 88 T C 2.161 177.074 174.700 0.356 0.000 1.040 88 T CA 0.769 63.071 62.100 0.336 0.000 1.141 88 T CB -0.176 68.906 68.868 0.357 0.000 0.868 88 T HN 0.209 nan 8.240 nan 0.000 0.444 89 L N 1.087 122.515 121.223 0.340 0.000 2.083 89 L HA -0.106 4.656 4.340 0.704 0.000 0.209 89 L C 2.587 179.576 176.870 0.197 0.000 1.083 89 L CA 0.845 55.851 54.840 0.276 0.000 0.752 89 L CB -0.674 41.505 42.059 0.199 0.000 0.899 89 L HN 0.188 nan 8.230 nan 0.000 0.433 90 N N 0.259 119.102 118.700 0.239 0.000 2.043 90 N HA -0.256 4.906 4.740 0.704 0.000 0.193 90 N C 1.752 177.423 175.510 0.268 0.000 1.037 90 N CA 1.575 54.789 53.050 0.274 0.000 0.851 90 N CB -0.268 38.401 38.487 0.304 0.000 1.027 90 N HN 0.396 nan 8.380 nan 0.000 0.422 91 E N 0.813 121.165 120.200 0.253 0.000 2.049 91 E HA -0.225 4.548 4.350 0.704 0.000 0.198 91 E C 1.897 178.590 176.600 0.155 0.000 1.007 91 E CA 1.256 57.802 56.400 0.243 0.000 0.809 91 E CB 0.041 29.875 29.700 0.224 0.000 0.749 91 E HN 0.123 nan 8.360 nan 0.000 0.450 92 K N 1.031 121.493 120.400 0.103 0.000 2.057 92 K HA -0.186 4.557 4.320 0.704 0.000 0.206 92 K C 2.290 178.842 176.600 -0.079 0.000 1.050 92 K CA 1.420 57.664 56.287 -0.071 0.000 0.935 92 K CB -0.280 32.005 32.500 -0.359 0.000 0.715 92 K HN 0.070 nan 8.250 nan 0.000 0.439 93 R N 0.429 120.918 120.500 -0.017 0.000 2.075 93 R HA -0.028 4.735 4.340 0.704 0.000 0.232 93 R C 2.452 178.865 176.300 0.190 0.000 1.126 93 R CA 1.204 57.291 56.100 -0.021 0.000 0.963 93 R CB -0.196 30.031 30.300 -0.122 0.000 0.858 93 R HN 0.186 nan 8.270 nan 0.000 0.435 94 I N 0.670 121.442 120.570 0.336 0.000 2.202 94 I HA -0.288 4.305 4.170 0.704 0.000 0.242 94 I C 2.177 178.425 176.117 0.218 0.000 1.091 94 I CA 1.164 62.724 61.300 0.433 0.000 1.368 94 I CB -0.167 38.073 38.000 0.399 0.000 1.058 94 I HN 0.208 nan 8.210 nan 0.000 0.410 95 L N 0.429 121.668 121.223 0.027 0.000 2.141 95 L HA -0.211 4.551 4.340 0.704 0.000 0.209 95 L C 2.648 179.500 176.870 -0.029 0.000 1.094 95 L CA 1.112 55.884 54.840 -0.112 0.000 0.763 95 L CB -0.506 41.436 42.059 -0.195 0.000 0.908 95 L HN 0.391 nan 8.230 nan 0.000 0.437 96 Q N -0.090 119.702 119.800 -0.014 0.000 2.291 96 Q HA -0.081 4.682 4.340 0.704 0.000 0.205 96 Q C 1.816 177.834 176.000 0.029 0.000 0.970 96 Q CA 1.558 57.346 55.803 -0.025 0.000 0.876 96 Q CB -0.333 28.361 28.738 -0.074 0.000 0.935 96 Q HN 0.319 nan 8.270 nan 0.000 0.455 97 A N 0.078 122.968 122.820 0.117 0.000 2.115 97 A HA 0.313 5.055 4.320 0.704 0.000 0.211 97 A C 0.745 178.537 177.584 0.347 0.000 1.169 97 A CA -0.041 52.087 52.037 0.151 0.000 0.787 97 A CB 0.280 19.281 19.000 0.001 0.000 0.858 97 A HN 0.205 nan 8.150 nan 0.000 0.474 98 V N 1.095 121.221 119.914 0.353 0.000 2.863 98 V HA 0.362 4.904 4.120 0.704 0.000 0.307 98 V C -0.372 175.887 176.094 0.275 0.000 1.061 98 V CA -0.579 61.967 62.300 0.410 0.000 1.024 98 V CB 1.533 33.548 31.823 0.320 0.000 1.049 98 V HN 0.601 nan 8.190 nan 0.000 0.471 99 N N 3.199 122.084 118.700 0.309 0.000 2.616 99 N HA 0.353 5.516 4.740 0.704 0.000 0.281 99 N C -2.227 173.298 175.510 0.025 0.000 1.145 99 N CA -0.332 52.797 53.050 0.132 0.000 0.919 99 N CB 1.313 39.870 38.487 0.118 0.000 1.509 99 N HN 0.482 nan 8.380 nan 0.000 0.537 100 F N 4.697 124.488 119.950 -0.265 0.000 2.672 100 F HA 0.435 5.367 4.527 0.675 0.000 0.311 100 F C -1.988 173.609 175.800 -0.339 0.000 1.113 100 F CA -1.364 56.388 58.000 -0.414 0.000 0.996 100 F CB 1.659 40.230 39.000 -0.716 0.000 1.286 100 F HN 0.261 nan 8.300 nan 0.000 0.441 101 P HA -0.125 nan 4.420 nan 0.000 0.218 101 P C 0.604 177.545 177.300 -0.598 0.000 1.148 101 P CA 1.534 64.037 63.100 -0.995 0.000 0.822 101 P CB 0.006 30.710 31.700 -1.660 0.000 0.784 102 F N -0.499 119.400 119.950 -0.086 0.000 2.819 102 F HA 0.343 4.925 4.527 0.092 0.000 0.294 102 F C 0.812 176.721 175.800 0.182 0.000 1.166 102 F CA -0.606 57.450 58.000 0.094 0.000 1.374 102 F CB -0.629 38.456 39.000 0.141 0.000 0.956 102 F HN -0.226 nan 8.300 nan 0.000 0.509 103 L N -0.099 121.287 121.223 0.273 0.000 2.401 103 L HA 0.448 5.210 4.340 0.704 0.000 0.266 103 L C 0.180 177.153 176.870 0.172 0.000 0.991 103 L CA -1.162 53.836 54.840 0.264 0.000 0.818 103 L CB 2.257 44.469 42.059 0.254 0.000 1.321 103 L HN 0.039 nan 8.230 nan 0.000 0.413 104 T N -0.993 113.673 114.554 0.187 0.000 2.784 104 T HA 0.081 4.854 4.350 0.704 0.000 0.291 104 T C -0.075 174.669 174.700 0.073 0.000 0.942 104 T CA -0.488 61.697 62.100 0.143 0.000 1.161 104 T CB 0.412 69.384 68.868 0.173 0.000 0.885 104 T HN 0.536 nan 8.240 nan 0.000 0.534 105 K N 3.188 123.624 120.400 0.060 0.000 2.379 105 K HA 0.182 4.924 4.320 0.704 0.000 0.284 105 K C -0.160 176.437 176.600 -0.004 0.000 1.044 105 K CA -0.826 55.471 56.287 0.015 0.000 0.974 105 K CB 0.321 32.829 32.500 0.013 0.000 0.962 105 K HN 0.580 nan 8.250 nan 0.000 0.474 106 L N 5.543 126.738 121.223 -0.046 0.000 2.456 106 L HA 0.003 4.765 4.340 0.704 0.000 0.277 106 L C 0.971 177.748 176.870 -0.155 0.000 1.124 106 L CA 0.632 55.426 54.840 -0.076 0.000 0.880 106 L CB 0.560 42.572 42.059 -0.078 0.000 1.192 106 L HN 0.757 nan 8.230 nan 0.000 0.463 107 E N 4.297 124.348 120.200 -0.248 0.000 2.140 107 E HA 0.119 4.892 4.350 0.704 0.000 0.191 107 E C -0.454 175.601 176.600 -0.908 0.000 0.973 107 E CA 0.886 56.920 56.400 -0.610 0.000 0.829 107 E CB 0.189 29.413 29.700 -0.794 0.000 0.781 107 E HN 0.436 nan 8.360 nan 0.000 0.466 108 F N -0.573 119.314 119.950 -0.104 0.000 2.631 108 F HA 0.339 5.291 4.527 0.707 0.000 0.308 108 F C -0.201 175.609 175.800 0.017 0.000 1.097 108 F CA -1.104 56.900 58.000 0.006 0.000 0.952 108 F CB 1.846 40.908 39.000 0.105 0.000 1.307 108 F HN -0.289 nan 8.300 nan 0.000 0.450 109 S N 1.428 117.301 115.700 0.287 0.000 2.564 109 S HA 0.955 5.848 4.470 0.704 0.000 0.274 109 S C -1.309 173.524 174.600 0.389 0.000 1.124 109 S CA -0.659 57.643 58.200 0.170 0.000 0.869 109 S CB 2.417 65.592 63.200 -0.042 0.000 1.105 109 S HN 0.898 nan 8.310 nan 0.000 0.472 110 F N -1.336 118.826 119.950 0.353 0.000 2.817 110 F HA 0.829 5.779 4.527 0.705 0.000 0.317 110 F C -1.472 174.566 175.800 0.396 0.000 1.168 110 F CA -1.130 57.059 58.000 0.315 0.000 0.911 110 F CB 1.034 40.118 39.000 0.140 0.000 1.337 110 F HN 0.889 nan 8.300 nan 0.000 0.464 111 K N -0.125 120.554 120.400 0.465 0.000 2.512 111 K HA 0.733 5.475 4.320 0.704 0.000 0.263 111 K C -2.125 174.642 176.600 0.278 0.000 0.966 111 K CA -0.692 55.740 56.287 0.242 0.000 0.851 111 K CB 2.955 35.456 32.500 0.003 0.000 1.395 111 K HN 0.790 nan 8.250 nan 0.000 0.440 112 D N -0.310 120.221 120.400 0.218 0.000 2.784 112 D HA 0.149 5.211 4.640 0.704 0.000 0.256 112 D C 0.264 176.607 176.300 0.071 0.000 1.129 112 D CA -0.629 53.458 54.000 0.146 0.000 1.102 112 D CB 0.022 40.915 40.800 0.154 0.000 1.330 112 D HN 0.648 nan 8.370 nan 0.000 0.626 113 N N -1.083 117.655 118.700 0.063 0.000 2.223 113 N HA -0.084 5.079 4.740 0.704 0.000 0.185 113 N C 1.071 176.584 175.510 0.005 0.000 1.016 113 N CA 1.167 54.239 53.050 0.038 0.000 0.863 113 N CB 0.057 38.568 38.487 0.041 0.000 0.983 113 N HN 0.184 nan 8.380 nan 0.000 0.429 114 S N -0.781 114.914 115.700 -0.008 0.000 2.564 114 S HA 0.196 5.088 4.470 0.704 0.000 0.231 114 S C 0.107 174.609 174.600 -0.164 0.000 1.067 114 S CA -0.205 57.962 58.200 -0.056 0.000 0.908 114 S CB 0.432 63.617 63.200 -0.025 0.000 0.809 114 S HN 0.239 nan 8.310 nan 0.000 0.491 115 N N 0.674 119.241 118.700 -0.221 0.000 2.380 115 N HA 0.549 5.712 4.740 0.704 0.000 0.290 115 N C -1.355 173.732 175.510 -0.704 0.000 1.236 115 N CA -0.451 52.294 53.050 -0.510 0.000 0.780 115 N CB 1.393 39.465 38.487 -0.692 0.000 1.438 115 N HN 0.066 nan 8.380 nan 0.000 0.491 116 L N 0.913 121.561 121.223 -0.958 0.000 2.334 116 L HA 0.542 5.305 4.340 0.704 0.000 0.273 116 L C -1.154 175.083 176.870 -1.055 0.000 1.013 116 L CA -0.797 53.412 54.840 -1.053 0.000 0.816 116 L CB 0.839 42.109 42.059 -1.313 0.000 1.278 116 L HN 0.421 nan 8.230 nan 0.000 0.431 117 Y N 1.989 121.979 120.300 -0.516 0.000 2.406 117 Y HA 0.625 5.596 4.550 0.702 0.000 0.340 117 Y C -0.268 175.431 175.900 -0.336 0.000 0.975 117 Y CA -0.679 57.078 58.100 -0.573 0.000 1.056 117 Y CB 2.145 39.855 38.460 -1.251 0.000 1.210 117 Y HN 0.401 nan 8.280 nan 0.000 0.448 118 M N 4.016 123.564 119.600 -0.086 0.000 2.142 118 M HA 0.506 5.408 4.480 0.704 0.000 0.299 118 M C -1.520 174.745 176.300 -0.058 0.000 0.960 118 M CA -0.770 54.514 55.300 -0.028 0.000 0.920 118 M CB 1.907 34.528 32.600 0.035 0.000 1.541 118 M HN 0.320 nan 8.290 nan 0.000 0.429 119 V N 4.903 124.788 119.914 -0.049 0.000 2.370 119 V HA 0.556 5.099 4.120 0.704 0.000 0.283 119 V C -0.126 175.955 176.094 -0.022 0.000 1.023 119 V CA -0.260 62.007 62.300 -0.055 0.000 0.857 119 V CB 1.415 33.188 31.823 -0.083 0.000 0.985 119 V HN 0.902 nan 8.190 nan 0.000 0.443 120 M N 3.104 122.740 119.600 0.060 0.000 2.727 120 M HA 0.496 5.398 4.480 0.704 0.000 0.300 120 M C 0.029 176.502 176.300 0.289 0.000 1.246 120 M CA -0.746 54.622 55.300 0.114 0.000 0.835 120 M CB 2.157 34.826 32.600 0.115 0.000 1.755 120 M HN 0.770 nan 8.290 nan 0.000 0.473 121 E N 0.861 121.235 120.200 0.290 0.000 2.442 121 E HA -0.037 4.735 4.350 0.704 0.000 0.262 121 E C -1.500 175.317 176.600 0.362 0.000 1.004 121 E CA -0.083 56.541 56.400 0.373 0.000 0.928 121 E CB 0.497 30.342 29.700 0.241 0.000 0.937 121 E HN 0.533 nan 8.360 nan 0.000 0.446 122 Y N 1.909 122.344 120.300 0.225 0.000 2.327 122 Y HA 0.410 5.391 4.550 0.718 0.000 0.336 122 Y C -0.755 175.259 175.900 0.191 0.000 1.035 122 Y CA -1.130 57.080 58.100 0.183 0.000 1.165 122 Y CB 1.068 39.618 38.460 0.151 0.000 1.181 122 Y HN 0.619 nan 8.280 nan 0.000 0.494 123 A N 9.516 132.188 122.820 -0.247 0.000 2.322 123 A HA 0.430 5.173 4.320 0.704 0.000 0.327 123 A C -2.151 175.189 177.584 -0.407 0.000 1.394 123 A CA -1.583 50.330 52.037 -0.208 0.000 0.921 123 A CB 0.250 19.284 19.000 0.055 0.000 1.153 123 A HN 0.693 nan 8.150 nan 0.000 0.523 124 P HA -0.022 nan 4.420 nan 0.000 0.237 124 P C 1.321 178.653 177.300 0.052 0.000 1.178 124 P CA 1.116 64.037 63.100 -0.298 0.000 0.766 124 P CB 0.210 31.834 31.700 -0.127 0.000 0.876 125 G N -0.150 108.654 108.800 0.007 0.000 2.534 125 G HA2 0.241 4.624 3.960 0.704 0.000 0.217 125 G HA3 0.241 4.624 3.960 0.704 0.000 0.217 125 G C 0.863 175.787 174.900 0.041 0.000 1.128 125 G CA 0.521 45.646 45.100 0.042 0.000 0.784 125 G HN 0.624 nan 8.290 nan 0.000 0.542 126 G N -0.489 108.138 108.800 -0.289 0.000 2.728 126 G HA2 -0.151 4.231 3.960 0.704 0.000 0.294 126 G HA3 -0.151 4.231 3.960 0.704 0.000 0.294 126 G C -0.456 174.379 174.900 -0.108 0.000 1.342 126 G CA -0.424 44.227 45.100 -0.750 0.000 0.866 126 G HN 0.450 nan 8.290 nan 0.000 0.534 127 E N -0.258 119.924 120.200 -0.029 0.000 2.373 127 E HA 0.314 5.087 4.350 0.704 0.000 0.267 127 E C 1.695 178.474 176.600 0.298 0.000 1.032 127 E CA -0.119 56.389 56.400 0.181 0.000 0.889 127 E CB 1.006 30.851 29.700 0.242 0.000 0.984 127 E HN 0.541 nan 8.360 nan 0.000 0.425 128 M N 3.284 123.012 119.600 0.213 0.000 2.149 128 M HA -0.195 4.708 4.480 0.704 0.000 0.261 128 M C 1.770 178.227 176.300 0.261 0.000 1.064 128 M CA 1.565 56.988 55.300 0.205 0.000 1.102 128 M CB -0.109 32.521 32.600 0.050 0.000 1.369 128 M HN 0.724 nan 8.290 nan 0.000 0.408 129 F N 0.798 120.807 119.950 0.099 0.000 2.087 129 F HA -0.319 4.627 4.527 0.698 0.000 0.299 129 F C 2.185 178.004 175.800 0.031 0.000 1.100 129 F CA 2.444 60.478 58.000 0.056 0.000 1.226 129 F CB -0.597 38.439 39.000 0.060 0.000 0.983 129 F HN 0.180 nan 8.300 nan 0.000 0.479 130 S N -0.796 114.974 115.700 0.116 0.000 2.368 130 S HA -0.230 4.662 4.470 0.704 0.000 0.225 130 S C 1.584 176.035 174.600 -0.248 0.000 1.030 130 S CA 1.624 59.759 58.200 -0.108 0.000 0.999 130 S CB -0.761 62.351 63.200 -0.146 0.000 0.844 130 S HN 0.600 nan 8.310 nan 0.000 0.459 131 H N 0.584 119.625 119.070 -0.048 0.000 2.395 131 H HA 0.138 5.121 4.556 0.711 0.000 0.299 131 H C 2.013 177.323 175.328 -0.030 0.000 1.070 131 H CA 0.890 56.911 56.048 -0.045 0.000 1.356 131 H CB -0.323 29.398 29.762 -0.067 0.000 1.401 131 H HN 0.149 nan 8.280 nan 0.000 0.524 132 L N 0.648 121.866 121.223 -0.008 0.000 2.027 132 L HA -0.111 4.651 4.340 0.704 0.000 0.206 132 L C 2.055 178.704 176.870 -0.369 0.000 1.074 132 L CA 1.560 56.145 54.840 -0.425 0.000 0.745 132 L CB -0.228 41.493 42.059 -0.563 0.000 0.898 132 L HN 0.049 nan 8.230 nan 0.000 0.433 133 R N -0.378 119.875 120.500 -0.412 0.000 2.073 133 R HA -0.149 4.614 4.340 0.704 0.000 0.234 133 R C 2.380 178.545 176.300 -0.224 0.000 1.134 133 R CA 1.617 57.491 56.100 -0.376 0.000 0.952 133 R CB -0.858 29.114 30.300 -0.548 0.000 0.850 133 R HN 0.421 nan 8.270 nan 0.000 0.433 134 R N 0.635 121.023 120.500 -0.186 0.000 2.082 134 R HA -0.056 4.707 4.340 0.704 0.000 0.234 134 R C 2.382 178.635 176.300 -0.077 0.000 1.136 134 R CA 1.623 57.655 56.100 -0.114 0.000 0.935 134 R CB -0.328 29.910 30.300 -0.103 0.000 0.842 134 R HN 0.137 nan 8.270 nan 0.000 0.430 135 I N -0.669 119.869 120.570 -0.053 0.000 2.493 135 I HA -0.096 4.496 4.170 0.704 0.000 0.254 135 I C 1.818 177.907 176.117 -0.046 0.000 1.160 135 I CA 1.194 62.486 61.300 -0.013 0.000 1.445 135 I CB -0.093 37.954 38.000 0.078 0.000 1.086 135 I HN 0.710 nan 8.210 nan 0.000 0.433 136 G N 1.416 110.151 108.800 -0.109 0.000 2.956 136 G HA2 -0.245 4.138 3.960 0.704 0.000 0.210 136 G HA3 -0.245 4.138 3.960 0.704 0.000 0.210 136 G C 0.488 175.284 174.900 -0.173 0.000 1.316 136 G CA 0.090 45.122 45.100 -0.114 0.000 0.819 136 G HN 0.501 nan 8.290 nan 0.000 0.544 137 R N -0.868 119.535 120.500 -0.162 0.000 2.692 137 R HA 0.718 5.480 4.340 0.704 0.000 0.269 137 R C -0.918 175.337 176.300 -0.075 0.000 1.030 137 R CA -1.009 54.952 56.100 -0.232 0.000 0.882 137 R CB 0.582 30.810 30.300 -0.120 0.000 1.250 137 R HN 0.229 nan 8.270 nan 0.000 0.465 141 P HA -0.181 nan 4.420 nan 0.000 0.215 141 P C 1.121 178.333 177.300 -0.146 0.000 1.153 141 P CA 1.393 64.368 63.100 -0.208 0.000 0.853 141 P CB -0.054 31.533 31.700 -0.188 0.000 0.788 142 H N -0.591 118.351 119.070 -0.213 0.000 2.321 142 H HA -0.066 4.908 4.556 0.696 0.000 0.300 142 H C 1.872 177.061 175.328 -0.233 0.000 1.087 142 H CA 1.177 57.032 56.048 -0.322 0.000 1.319 142 H CB -0.145 29.439 29.762 -0.297 0.000 1.379 142 H HN -0.007 nan 8.280 nan 0.000 0.501 143 A N 1.118 124.032 122.820 0.157 0.000 1.933 143 A HA -0.175 4.567 4.320 0.704 0.000 0.218 143 A C 2.375 180.134 177.584 0.292 0.000 1.175 143 A CA 1.477 53.696 52.037 0.303 0.000 0.628 143 A CB -0.591 18.608 19.000 0.331 0.000 0.814 143 A HN 0.499 nan 8.150 nan 0.000 0.444 144 R N -1.660 118.878 120.500 0.062 0.000 2.090 144 R HA -0.117 4.646 4.340 0.704 0.000 0.228 144 R C 1.942 178.227 176.300 -0.024 0.000 1.110 144 R CA 1.568 57.544 56.100 -0.206 0.000 0.973 144 R CB -0.444 29.278 30.300 -0.963 0.000 0.869 144 R HN 0.467 nan 8.270 nan 0.000 0.440 145 F N 0.906 120.704 119.950 -0.254 0.000 2.046 145 F HA -0.269 4.702 4.527 0.740 0.000 0.297 145 F C 1.553 177.235 175.800 -0.198 0.000 1.123 145 F CA 1.637 59.440 58.000 -0.328 0.000 1.199 145 F CB -0.664 38.017 39.000 -0.533 0.000 0.972 145 F HN -0.026 nan 8.300 nan 0.000 0.474 146 Y N 0.746 121.003 120.300 -0.071 0.000 2.128 146 Y HA -0.153 4.808 4.550 0.686 0.000 0.284 146 Y C 2.722 178.584 175.900 -0.063 0.000 1.154 146 Y CA 0.846 58.858 58.100 -0.147 0.000 1.149 146 Y CB -1.774 36.731 38.460 0.075 0.000 0.976 146 Y HN 0.206 nan 8.280 nan 0.000 0.505 147 A N 0.178 123.178 122.820 0.299 0.000 1.940 147 A HA -0.178 4.565 4.320 0.704 0.000 0.219 147 A C 2.533 180.326 177.584 0.349 0.000 1.176 147 A CA 2.166 54.431 52.037 0.381 0.000 0.631 147 A CB -1.245 18.129 19.000 0.624 0.000 0.814 147 A HN 0.417 nan 8.150 nan 0.000 0.446 148 A N -0.781 122.207 122.820 0.280 0.000 1.902 148 A HA -0.224 4.518 4.320 0.704 0.000 0.217 148 A C 2.104 179.804 177.584 0.194 0.000 1.181 148 A CA 1.677 53.849 52.037 0.225 0.000 0.623 148 A CB -0.591 18.299 19.000 -0.183 0.000 0.818 148 A HN 0.662 nan 8.150 nan 0.000 0.443 149 Q N -0.750 118.972 119.800 -0.130 0.000 2.170 149 Q HA -0.117 4.645 4.340 0.704 0.000 0.203 149 Q C 1.874 177.862 176.000 -0.021 0.000 0.976 149 Q CA 1.134 56.751 55.803 -0.309 0.000 0.858 149 Q CB -0.223 28.023 28.738 -0.820 0.000 0.907 149 Q HN 0.604 nan 8.270 nan 0.000 0.433 150 I N -0.208 120.334 120.570 -0.046 0.000 2.353 150 I HA -0.170 4.423 4.170 0.704 0.000 0.248 150 I C 2.252 178.251 176.117 -0.196 0.000 1.119 150 I CA 0.869 62.041 61.300 -0.213 0.000 1.417 150 I CB -1.078 36.750 38.000 -0.287 0.000 1.078 150 I HN 0.039 nan 8.210 nan 0.000 0.421 151 V N 1.188 121.162 119.914 0.100 0.000 2.287 151 V HA -0.264 4.278 4.120 0.704 0.000 0.248 151 V C 2.619 178.846 176.094 0.222 0.000 1.053 151 V CA 1.622 64.076 62.300 0.255 0.000 1.027 151 V CB -0.532 31.378 31.823 0.144 0.000 0.646 151 V HN 0.319 nan 8.190 nan 0.000 0.447 152 L N -0.596 120.777 121.223 0.250 0.000 2.056 152 L HA -0.144 4.619 4.340 0.704 0.000 0.207 152 L C 2.617 179.651 176.870 0.273 0.000 1.078 152 L CA 1.847 56.888 54.840 0.336 0.000 0.749 152 L CB -0.908 41.522 42.059 0.618 0.000 0.901 152 L HN 0.353 nan 8.230 nan 0.000 0.433 153 T N -0.329 114.394 114.554 0.280 0.000 2.746 153 T HA -0.130 4.643 4.350 0.704 0.000 0.267 153 T C 1.698 176.420 174.700 0.036 0.000 1.039 153 T CA 1.165 63.319 62.100 0.090 0.000 1.142 153 T CB -0.220 68.773 68.868 0.208 0.000 0.866 153 T HN 0.054 nan 8.240 nan 0.000 0.444 154 F N 1.567 121.383 119.950 -0.223 0.000 2.146 154 F HA 0.049 5.010 4.527 0.724 0.000 0.298 154 F C 2.489 177.983 175.800 -0.509 0.000 1.096 154 F CA 0.342 57.964 58.000 -0.630 0.000 1.275 154 F CB -1.098 37.266 39.000 -1.061 0.000 1.008 154 F HN 0.282 nan 8.300 nan 0.000 0.480 155 E N -0.597 119.663 120.200 0.100 0.000 2.070 155 E HA -0.315 4.457 4.350 0.704 0.000 0.197 155 E C 2.299 178.908 176.600 0.014 0.000 1.004 155 E CA 1.623 58.095 56.400 0.120 0.000 0.805 155 E CB -0.510 29.261 29.700 0.117 0.000 0.744 155 E HN 0.438 nan 8.360 nan 0.000 0.451 156 Y N 0.956 121.121 120.300 -0.225 0.000 2.114 156 Y HA -0.208 4.780 4.550 0.731 0.000 0.284 156 Y C 1.981 177.728 175.900 -0.255 0.000 1.143 156 Y CA 1.854 59.758 58.100 -0.327 0.000 1.135 156 Y CB -0.328 37.584 38.460 -0.913 0.000 0.980 156 Y HN 0.020 nan 8.280 nan 0.000 0.499 157 L N -0.738 120.353 121.223 -0.219 0.000 2.017 157 L HA -0.269 4.493 4.340 0.704 0.000 0.208 157 L C 2.515 179.279 176.870 -0.177 0.000 1.073 157 L CA 1.523 56.224 54.840 -0.230 0.000 0.745 157 L CB -0.865 41.189 42.059 -0.008 0.000 0.894 157 L HN 0.303 nan 8.230 nan 0.000 0.432 158 H N -0.508 118.450 119.070 -0.186 0.000 2.421 158 H HA -0.109 4.876 4.556 0.715 0.000 0.298 158 H C 2.581 177.804 175.328 -0.176 0.000 1.087 158 H CA 1.328 57.279 56.048 -0.161 0.000 1.330 158 H CB -0.478 29.253 29.762 -0.052 0.000 1.388 158 H HN 0.396 nan 8.280 nan 0.000 0.526 159 S N 0.100 115.754 115.700 -0.077 0.000 2.481 159 S HA -0.054 4.839 4.470 0.704 0.000 0.231 159 S C 1.505 175.948 174.600 -0.261 0.000 0.996 159 S CA 0.553 58.670 58.200 -0.139 0.000 0.942 159 S CB -0.194 62.929 63.200 -0.130 0.000 0.768 159 S HN 0.112 nan 8.310 nan 0.000 0.520 160 L N 1.696 122.667 121.223 -0.420 0.000 2.628 160 L HA 0.365 5.127 4.340 0.704 0.000 0.229 160 L C 0.168 176.755 176.870 -0.472 0.000 1.137 160 L CA 0.270 54.755 54.840 -0.592 0.000 0.909 160 L CB -0.708 40.680 42.059 -1.119 0.000 1.137 160 L HN 0.166 nan 8.230 nan 0.000 0.470 161 D N -0.870 119.353 120.400 -0.295 0.000 3.090 161 D HA -0.193 4.870 4.640 0.704 0.000 0.215 161 D C 0.078 176.247 176.300 -0.217 0.000 1.140 161 D CA 0.553 54.417 54.000 -0.227 0.000 0.937 161 D CB -1.330 39.346 40.800 -0.207 0.000 1.108 161 D HN 0.258 nan 8.370 nan 0.000 0.420 162 L N 1.044 122.140 121.223 -0.211 0.000 2.312 162 L HA 0.490 5.252 4.340 0.704 0.000 0.281 162 L C 0.935 177.786 176.870 -0.031 0.000 1.070 162 L CA -0.491 54.283 54.840 -0.109 0.000 0.805 162 L CB 1.242 43.243 42.059 -0.097 0.000 1.174 162 L HN -0.105 nan 8.230 nan 0.000 0.434 163 I N 1.630 122.177 120.570 -0.038 0.000 2.460 163 I HA 0.131 4.724 4.170 0.704 0.000 0.298 163 I C 0.041 176.166 176.117 0.013 0.000 0.989 163 I CA -0.559 60.701 61.300 -0.066 0.000 1.173 163 I CB 1.922 39.857 38.000 -0.108 0.000 1.338 163 I HN 0.609 nan 8.210 nan 0.000 0.456 164 Y N 5.208 125.396 120.300 -0.187 0.000 2.301 164 Y HA 0.119 5.114 4.550 0.741 0.000 0.295 164 Y C 1.412 177.242 175.900 -0.117 0.000 1.126 164 Y CA 0.778 58.761 58.100 -0.195 0.000 1.154 164 Y CB 0.284 38.593 38.460 -0.251 0.000 1.075 164 Y HN 0.556 nan 8.280 nan 0.000 0.534 165 R N -0.083 120.242 120.500 -0.291 0.000 3.989 165 R HA -0.229 4.534 4.340 0.704 0.000 0.377 165 R C -0.676 175.439 176.300 -0.307 0.000 1.158 165 R CA 1.140 57.092 56.100 -0.247 0.000 1.035 165 R CB -2.127 28.087 30.300 -0.144 0.000 1.557 165 R HN 0.408 nan 8.270 nan 0.000 0.551 166 D N 0.100 120.165 120.400 -0.559 0.000 3.118 166 D HA 0.137 5.199 4.640 0.704 0.000 0.352 166 D C -0.883 175.394 176.300 -0.039 0.000 1.498 166 D CA -0.443 53.377 54.000 -0.300 0.000 0.759 166 D CB 0.352 41.012 40.800 -0.234 0.000 1.251 166 D HN 0.041 nan 8.370 nan 0.000 0.504 167 L N 2.299 123.656 121.223 0.224 0.000 2.513 167 L HA 0.259 5.022 4.340 0.704 0.000 0.272 167 L C -0.028 176.689 176.870 -0.256 0.000 1.187 167 L CA 1.026 56.031 54.840 0.274 0.000 0.895 167 L CB -0.186 42.130 42.059 0.430 0.000 1.147 167 L HN 0.247 nan 8.230 nan 0.000 0.483 168 K N 2.734 122.986 120.400 -0.247 0.000 2.660 168 K HA 0.348 5.090 4.320 0.704 0.000 0.285 168 K C -2.843 173.709 176.600 -0.081 0.000 0.997 168 K CA -1.352 54.639 56.287 -0.495 0.000 0.861 168 K CB 0.502 32.659 32.500 -0.570 0.000 1.469 168 K HN 0.041 nan 8.250 nan 0.000 0.395 169 P HA -0.165 nan 4.420 nan 0.000 0.219 169 P C 0.339 177.749 177.300 0.183 0.000 1.146 169 P CA 1.350 64.540 63.100 0.150 0.000 0.808 169 P CB 0.165 32.010 31.700 0.241 0.000 0.779 170 E N -1.050 119.225 120.200 0.126 0.000 2.204 170 E HA -0.114 4.659 4.350 0.704 0.000 0.195 170 E C 1.102 177.750 176.600 0.080 0.000 0.990 170 E CA 0.854 57.280 56.400 0.043 0.000 0.821 170 E CB -0.580 29.048 29.700 -0.119 0.000 0.750 170 E HN 0.238 nan 8.360 nan 0.000 0.477 171 N N -0.232 118.520 118.700 0.086 0.000 2.235 171 N HA 0.128 5.291 4.740 0.704 0.000 0.209 171 N C -0.782 174.807 175.510 0.132 0.000 1.122 171 N CA 0.169 53.296 53.050 0.127 0.000 0.845 171 N CB 0.584 39.171 38.487 0.167 0.000 1.004 171 N HN 0.090 nan 8.380 nan 0.000 0.499 172 L N 1.135 122.423 121.223 0.108 0.000 2.318 172 L HA 0.453 5.216 4.340 0.704 0.000 0.277 172 L C -0.353 176.570 176.870 0.088 0.000 1.008 172 L CA -0.437 54.447 54.840 0.074 0.000 0.846 172 L CB 1.163 43.226 42.059 0.007 0.000 1.220 172 L HN -0.195 nan 8.230 nan 0.000 0.423 173 M N 3.995 123.667 119.600 0.121 0.000 2.277 173 M HA 0.433 5.336 4.480 0.704 0.000 0.350 173 M C -0.194 176.160 176.300 0.091 0.000 1.180 173 M CA -0.651 54.734 55.300 0.142 0.000 1.103 173 M CB 1.875 34.599 32.600 0.207 0.000 1.577 173 M HN 0.266 nan 8.290 nan 0.000 0.459 174 I N 2.765 123.377 120.570 0.069 0.000 2.331 174 I HA 0.173 4.766 4.170 0.704 0.000 0.292 174 I C 0.263 176.421 176.117 0.068 0.000 0.998 174 I CA -0.823 60.513 61.300 0.060 0.000 1.267 174 I CB 0.494 38.503 38.000 0.016 0.000 1.386 174 I HN 0.595 nan 8.210 nan 0.000 0.476 175 D N 4.694 125.155 120.400 0.101 0.000 2.423 175 D HA 0.083 5.146 4.640 0.704 0.000 0.255 175 D C 0.712 177.043 176.300 0.051 0.000 1.174 175 D CA -0.426 53.619 54.000 0.075 0.000 1.008 175 D CB 0.717 41.583 40.800 0.110 0.000 1.101 175 D HN 0.348 nan 8.370 nan 0.000 0.516 176 Q N -0.785 119.037 119.800 0.035 0.000 2.170 176 Q HA -0.170 4.593 4.340 0.704 0.000 0.203 176 Q C 1.676 177.680 176.000 0.007 0.000 0.976 176 Q CA 1.749 57.568 55.803 0.026 0.000 0.858 176 Q CB -0.181 28.584 28.738 0.044 0.000 0.907 176 Q HN 0.608 nan 8.270 nan 0.000 0.433 177 Q N -1.440 118.391 119.800 0.051 0.000 2.482 177 Q HA 0.126 4.888 4.340 0.704 0.000 0.209 177 Q C 0.703 176.815 176.000 0.186 0.000 0.961 177 Q CA 0.490 56.354 55.803 0.102 0.000 0.945 177 Q CB 0.284 29.101 28.738 0.132 0.000 1.012 177 Q HN 0.576 nan 8.270 nan 0.000 0.515 178 G N 0.287 109.159 108.800 0.120 0.000 2.159 178 G HA2 -0.300 4.082 3.960 0.704 0.000 0.256 178 G HA3 -0.300 4.082 3.960 0.704 0.000 0.256 178 G C -0.236 174.838 174.900 0.290 0.000 0.977 178 G CA 0.024 45.183 45.100 0.098 0.000 0.652 178 G HN 0.294 nan 8.290 nan 0.000 0.531 179 Y N -0.262 120.168 120.300 0.216 0.000 2.326 179 Y HA 0.669 5.591 4.550 0.620 0.000 0.324 179 Y C 1.408 177.399 175.900 0.151 0.000 1.291 179 Y CA -0.846 57.384 58.100 0.218 0.000 1.348 179 Y CB 0.645 39.216 38.460 0.184 0.000 1.294 179 Y HN 0.122 nan 8.280 nan 0.000 0.525 180 I N 2.200 122.889 120.570 0.199 0.000 2.440 180 I HA 0.225 4.818 4.170 0.704 0.000 0.294 180 I C -0.508 175.746 176.117 0.228 0.000 0.995 180 I CA -0.530 60.837 61.300 0.112 0.000 1.306 180 I CB 0.748 38.733 38.000 -0.026 0.000 1.407 180 I HN 0.375 nan 8.210 nan 0.000 0.501 181 K N 5.560 126.072 120.400 0.186 0.000 2.450 181 K HA 0.419 5.161 4.320 0.704 0.000 0.257 181 K C -1.121 175.590 176.600 0.185 0.000 0.953 181 K CA -0.717 55.699 56.287 0.214 0.000 0.844 181 K CB 2.270 34.888 32.500 0.198 0.000 1.103 181 K HN 0.278 nan 8.250 nan 0.000 0.429 182 V N 2.683 122.711 119.914 0.190 0.000 2.521 182 V HA 0.082 4.625 4.120 0.704 0.000 0.286 182 V C 0.633 176.909 176.094 0.302 0.000 1.034 182 V CA 0.374 62.757 62.300 0.139 0.000 1.045 182 V CB 1.068 32.880 31.823 -0.018 0.000 0.974 182 V HN 0.803 nan 8.190 nan 0.000 0.480 183 T N 2.616 117.352 114.554 0.303 0.000 2.831 183 T HA 0.464 5.237 4.350 0.704 0.000 0.287 183 T C -0.900 174.055 174.700 0.426 0.000 1.070 183 T CA -0.230 62.124 62.100 0.422 0.000 1.010 183 T CB 1.339 70.379 68.868 0.286 0.000 1.264 183 T HN 0.896 nan 8.240 nan 0.000 0.532 184 D N 0.506 121.165 120.400 0.433 0.000 4.465 184 D HA -0.148 4.915 4.640 0.704 0.000 0.244 184 D C -0.826 175.682 176.300 0.347 0.000 1.062 184 D CA 0.408 54.589 54.000 0.302 0.000 1.227 184 D CB -1.067 39.809 40.800 0.128 0.000 0.829 184 D HN 0.400 nan 8.370 nan 0.000 0.402 185 F N 0.999 121.040 119.950 0.152 0.000 2.837 185 F HA 0.384 5.315 4.527 0.673 0.000 0.298 185 F C 2.129 177.935 175.800 0.010 0.000 1.161 185 F CA 0.128 58.228 58.000 0.166 0.000 1.353 185 F CB 0.675 39.815 39.000 0.234 0.000 0.951 185 F HN 0.372 nan 8.300 nan 0.000 0.508 186 G N -0.588 108.197 108.800 -0.025 0.000 2.498 186 G HA2 -0.226 4.156 3.960 0.704 0.000 0.219 186 G HA3 -0.226 4.156 3.960 0.704 0.000 0.219 186 G C 1.005 175.628 174.900 -0.463 0.000 1.119 186 G CA 0.720 45.686 45.100 -0.223 0.000 0.766 186 G HN 0.307 nan 8.290 nan 0.000 0.552 187 F N 0.746 120.629 119.950 -0.110 0.000 2.683 187 F HA 0.592 5.540 4.527 0.702 0.000 0.306 187 F C 1.239 176.909 175.800 -0.217 0.000 1.102 187 F CA -1.325 56.502 58.000 -0.290 0.000 1.244 187 F CB 0.139 38.968 39.000 -0.286 0.000 1.029 187 F HN 0.133 nan 8.300 nan 0.000 0.545 188 A N 1.277 124.128 122.820 0.051 0.000 2.371 188 A HA 0.570 5.313 4.320 0.704 0.000 0.257 188 A C 0.109 177.798 177.584 0.175 0.000 1.089 188 A CA -0.187 51.931 52.037 0.135 0.000 0.794 188 A CB 0.554 19.780 19.000 0.377 0.000 1.029 188 A HN 0.266 nan 8.150 nan 0.000 0.488 189 K N 1.243 121.728 120.400 0.141 0.000 2.525 189 K HA 0.355 5.098 4.320 0.704 0.000 0.254 189 K C -0.964 175.687 176.600 0.085 0.000 0.934 189 K CA -0.604 55.771 56.287 0.147 0.000 0.802 189 K CB 1.671 34.236 32.500 0.109 0.000 1.295 189 K HN 0.754 nan 8.250 nan 0.000 0.433 190 R N 3.325 123.890 120.500 0.109 0.000 2.220 190 R HA 0.307 5.069 4.340 0.704 0.000 0.340 190 R C -1.143 175.157 176.300 0.000 0.000 1.076 190 R CA -0.344 55.731 56.100 -0.042 0.000 0.920 190 R CB 0.476 30.619 30.300 -0.262 0.000 1.062 190 R HN 0.297 nan 8.270 nan 0.000 0.469 191 V N 3.688 123.566 119.914 -0.061 0.000 2.577 191 V HA 0.369 4.911 4.120 0.704 0.000 0.303 191 V C -0.445 175.589 176.094 -0.101 0.000 1.042 191 V CA -1.110 61.151 62.300 -0.066 0.000 0.872 191 V CB 1.864 33.617 31.823 -0.116 0.000 0.998 191 V HN 0.635 nan 8.190 nan 0.000 0.423 192 K N 2.964 123.320 120.400 -0.074 0.000 2.211 192 K HA 0.725 5.468 4.320 0.704 0.000 0.275 192 K C 0.704 177.252 176.600 -0.087 0.000 1.024 192 K CA 0.545 56.784 56.287 -0.080 0.000 0.887 192 K CB 1.565 34.034 32.500 -0.051 0.000 1.084 192 K HN 1.243 nan 8.250 nan 0.000 0.463 193 G N 2.204 110.937 108.800 -0.112 0.000 2.484 193 G HA2 -0.259 4.123 3.960 0.704 0.000 0.225 193 G HA3 -0.259 4.123 3.960 0.704 0.000 0.225 193 G C -0.939 173.817 174.900 -0.241 0.000 1.250 193 G CA -0.328 44.690 45.100 -0.137 0.000 0.926 193 G HN 0.729 nan 8.290 nan 0.000 0.581 194 R N -0.732 119.557 120.500 -0.351 0.000 2.828 194 R HA 0.839 5.601 4.340 0.704 0.000 0.264 194 R C -0.536 175.160 176.300 -1.007 0.000 1.022 194 R CA 0.088 55.808 56.100 -0.634 0.000 1.021 194 R CB 2.018 31.927 30.300 -0.651 0.000 1.163 194 R HN 0.913 nan 8.270 nan 0.000 0.494 195 T N -0.178 113.604 114.554 -1.288 0.000 2.841 195 T HA 0.570 5.343 4.350 0.704 0.000 0.296 195 T C -1.533 172.312 174.700 -1.424 0.000 1.166 195 T CA -0.669 60.711 62.100 -1.199 0.000 1.007 195 T CB 1.056 69.558 68.868 -0.611 0.000 1.253 195 T HN 0.565 nan 8.240 nan 0.000 0.511 199 C N 1.591 120.759 119.300 -0.219 0.000 3.285 199 C HA 1.038 5.921 4.460 0.704 0.000 0.325 199 C C 0.340 175.027 174.990 -0.506 0.000 1.304 199 C CA 0.273 58.982 59.018 -0.514 0.000 1.319 199 C CB 1.013 28.219 27.740 -0.889 0.000 1.640 199 C HN 1.744 nan 8.230 nan 0.000 0.477 200 G N 1.037 109.482 108.800 -0.591 0.000 2.280 200 G HA2 0.439 4.821 3.960 0.704 0.000 0.277 200 G HA3 0.439 4.821 3.960 0.704 0.000 0.277 200 G C -0.909 173.945 174.900 -0.078 0.000 1.288 200 G CA -0.046 44.885 45.100 -0.282 0.000 1.075 200 G HN 1.426 nan 8.290 nan 0.000 0.480 201 T N 2.404 116.990 114.554 0.053 0.000 2.807 201 T HA 0.596 5.369 4.350 0.704 0.000 0.279 201 T C -1.530 173.314 174.700 0.240 0.000 0.993 201 T CA -0.699 61.489 62.100 0.147 0.000 0.970 201 T CB 2.396 71.353 68.868 0.148 0.000 0.950 201 T HN 0.267 nan 8.240 nan 0.000 0.441 202 P HA -0.158 nan 4.420 nan 0.000 0.216 202 P C 1.207 178.697 177.300 0.316 0.000 1.157 202 P CA 1.194 64.494 63.100 0.333 0.000 0.880 202 P CB 0.266 32.070 31.700 0.174 0.000 0.791 203 E N -2.377 118.002 120.200 0.298 0.000 2.204 203 E HA -0.170 4.603 4.350 0.704 0.000 0.195 203 E C 1.273 177.981 176.600 0.180 0.000 0.990 203 E CA 1.125 57.678 56.400 0.256 0.000 0.821 203 E CB -0.648 29.202 29.700 0.250 0.000 0.750 203 E HN 0.458 nan 8.360 nan 0.000 0.477 204 Y N -0.532 119.926 120.300 0.263 0.000 2.458 204 Y HA 0.242 5.218 4.550 0.709 0.000 0.256 204 Y C 0.162 176.232 175.900 0.284 0.000 1.159 204 Y CA -0.291 57.987 58.100 0.297 0.000 1.261 204 Y CB 0.404 38.999 38.460 0.225 0.000 1.119 204 Y HN -0.117 nan 8.280 nan 0.000 0.524 205 L N 1.173 122.546 121.223 0.250 0.000 2.410 205 L HA 0.257 5.020 4.340 0.704 0.000 0.273 205 L C 0.809 177.528 176.870 -0.253 0.000 1.144 205 L CA -0.633 54.199 54.840 -0.014 0.000 0.863 205 L CB 0.320 42.319 42.059 -0.100 0.000 1.140 205 L HN 0.110 nan 8.230 nan 0.000 0.463 206 A N 6.192 128.685 122.820 -0.545 0.000 2.507 206 A HA 0.199 4.942 4.320 0.704 0.000 0.235 206 A C -1.438 175.630 177.584 -0.860 0.000 1.070 206 A CA -0.897 50.435 52.037 -1.176 0.000 0.768 206 A CB -0.111 18.405 19.000 -0.806 0.000 1.011 206 A HN 0.620 nan 8.150 nan 0.000 0.502 207 P HA -0.169 nan 4.420 nan 0.000 0.216 207 P C 0.937 177.998 177.300 -0.398 0.000 1.153 207 P CA 1.699 64.451 63.100 -0.579 0.000 0.858 207 P CB 0.075 31.457 31.700 -0.529 0.000 0.789 208 E N -0.434 119.544 120.200 -0.369 0.000 2.108 208 E HA -0.207 4.565 4.350 0.704 0.000 0.203 208 E C 2.006 178.465 176.600 -0.236 0.000 1.022 208 E CA 1.321 57.582 56.400 -0.232 0.000 0.823 208 E CB -1.050 28.540 29.700 -0.183 0.000 0.744 208 E HN 0.284 nan 8.360 nan 0.000 0.456 209 I N 0.258 120.586 120.570 -0.404 0.000 2.202 209 I HA -0.199 4.394 4.170 0.704 0.000 0.242 209 I C 2.517 178.445 176.117 -0.315 0.000 1.091 209 I CA 1.014 62.058 61.300 -0.426 0.000 1.368 209 I CB -0.385 37.243 38.000 -0.620 0.000 1.058 209 I HN 0.161 nan 8.210 nan 0.000 0.410 210 I N 0.495 120.837 120.570 -0.380 0.000 2.493 210 I HA -0.183 4.410 4.170 0.704 0.000 0.254 210 I C 1.734 177.694 176.117 -0.261 0.000 1.160 210 I CA 1.788 62.839 61.300 -0.414 0.000 1.445 210 I CB -0.214 37.456 38.000 -0.551 0.000 1.086 210 I HN 0.090 nan 8.210 nan 0.000 0.433 211 L N 0.959 122.063 121.223 -0.199 0.000 2.629 211 L HA 0.231 4.994 4.340 0.704 0.000 0.230 211 L C 0.793 177.627 176.870 -0.060 0.000 1.151 211 L CA -0.036 54.733 54.840 -0.119 0.000 0.924 211 L CB -0.628 41.365 42.059 -0.111 0.000 1.137 211 L HN 0.279 nan 8.230 nan 0.000 0.457 212 S N 0.225 115.898 115.700 -0.046 0.000 3.549 212 S HA -0.188 4.704 4.470 0.704 0.000 0.366 212 S C 0.359 175.023 174.600 0.107 0.000 1.012 212 S CA 0.921 59.147 58.200 0.043 0.000 1.141 212 S CB -1.377 61.840 63.200 0.029 0.000 0.910 212 S HN 0.484 nan 8.310 nan 0.000 0.471 213 K N 0.791 121.247 120.400 0.093 0.000 2.098 213 K HA 0.492 5.234 4.320 0.704 0.000 0.257 213 K C 1.088 177.785 176.600 0.162 0.000 0.999 213 K CA -0.128 56.232 56.287 0.122 0.000 0.924 213 K CB 0.613 33.139 32.500 0.044 0.000 1.028 213 K HN 0.307 nan 8.250 nan 0.000 0.466 214 G N 1.276 110.123 108.800 0.078 0.000 2.441 214 G HA2 0.219 4.602 3.960 0.704 0.000 0.243 214 G HA3 0.219 4.602 3.960 0.704 0.000 0.243 214 G C -0.799 173.928 174.900 -0.288 0.000 1.281 214 G CA 0.049 44.843 45.100 -0.510 0.000 0.854 214 G HN 0.597 nan 8.290 nan 0.000 0.560 215 Y N 0.288 120.318 120.300 -0.450 0.000 2.669 215 Y HA 0.762 5.733 4.550 0.703 0.000 0.335 215 Y C -0.243 175.472 175.900 -0.308 0.000 1.116 215 Y CA -1.524 56.399 58.100 -0.296 0.000 1.081 215 Y CB 1.438 39.758 38.460 -0.234 0.000 1.297 215 Y HN 0.648 nan 8.280 nan 0.000 0.484 216 N N -1.048 117.646 118.700 -0.009 0.000 3.439 216 N HA 0.302 5.465 4.740 0.704 0.000 0.343 216 N C -0.307 175.167 175.510 -0.060 0.000 1.597 216 N CA -0.966 52.019 53.050 -0.109 0.000 0.733 216 N CB 0.575 38.981 38.487 -0.134 0.000 1.973 216 N HN 0.636 nan 8.380 nan 0.000 0.646 217 K N -0.524 119.755 120.400 -0.201 0.000 2.442 217 K HA 0.037 4.779 4.320 0.704 0.000 0.198 217 K C 1.490 177.967 176.600 -0.206 0.000 1.044 217 K CA 1.023 57.066 56.287 -0.407 0.000 0.948 217 K CB -0.402 31.559 32.500 -0.899 0.000 0.762 217 K HN 0.556 nan 8.250 nan 0.000 0.472 218 A N 1.849 124.687 122.820 0.029 0.000 2.024 218 A HA -0.144 4.599 4.320 0.704 0.000 0.220 218 A C 2.413 180.123 177.584 0.211 0.000 1.164 218 A CA 1.699 53.879 52.037 0.238 0.000 0.643 218 A CB -0.812 18.310 19.000 0.203 0.000 0.806 218 A HN 0.250 nan 8.150 nan 0.000 0.451 219 V N -2.228 117.722 119.914 0.060 0.000 2.594 219 V HA -0.195 4.347 4.120 0.704 0.000 0.253 219 V C 1.652 177.804 176.094 0.097 0.000 1.069 219 V CA 2.434 64.750 62.300 0.026 0.000 1.082 219 V CB -0.738 30.974 31.823 -0.185 0.000 0.680 219 V HN 0.378 nan 8.190 nan 0.000 0.469 220 D N -0.146 120.214 120.400 -0.066 0.000 2.183 220 D HA -0.092 4.971 4.640 0.704 0.000 0.203 220 D C 1.788 178.140 176.300 0.086 0.000 0.969 220 D CA 1.656 55.526 54.000 -0.217 0.000 0.842 220 D CB -0.270 40.002 40.800 -0.881 0.000 0.957 220 D HN 0.743 nan 8.370 nan 0.000 0.484 221 W N 0.312 121.828 121.300 0.360 0.000 2.418 221 W HA -0.043 5.039 4.660 0.703 0.000 0.292 221 W C 2.365 179.108 176.519 0.374 0.000 1.213 221 W CA -0.326 57.260 57.345 0.402 0.000 1.283 221 W CB -0.469 29.192 29.460 0.336 0.000 1.119 221 W HN 0.038 nan 8.180 nan 0.000 0.542 222 W N 1.604 123.135 121.300 0.385 0.000 2.338 222 W HA -0.275 4.806 4.660 0.703 0.000 0.304 222 W C 2.005 178.691 176.519 0.279 0.000 1.212 222 W CA 2.658 60.164 57.345 0.269 0.000 1.264 222 W CB -0.840 28.718 29.460 0.162 0.000 1.142 222 W HN -0.075 nan 8.180 nan 0.000 0.512 223 A N 0.809 123.967 122.820 0.564 0.000 1.930 223 A HA -0.199 4.543 4.320 0.704 0.000 0.217 223 A C 1.982 179.861 177.584 0.491 0.000 1.175 223 A CA 1.620 53.995 52.037 0.563 0.000 0.627 223 A CB -1.198 18.133 19.000 0.551 0.000 0.815 223 A HN 0.330 nan 8.150 nan 0.000 0.443 224 L N 0.214 121.731 121.223 0.490 0.000 2.081 224 L HA -0.109 4.653 4.340 0.704 0.000 0.212 224 L C 2.300 179.332 176.870 0.270 0.000 1.080 224 L CA 2.277 57.364 54.840 0.412 0.000 0.754 224 L CB -0.779 41.600 42.059 0.534 0.000 0.893 224 L HN 0.303 nan 8.230 nan 0.000 0.433 225 G N -1.510 107.384 108.800 0.156 0.000 2.403 225 G HA2 -0.142 4.240 3.960 0.704 0.000 0.216 225 G HA3 -0.142 4.240 3.960 0.704 0.000 0.216 225 G C 1.470 176.340 174.900 -0.049 0.000 1.154 225 G CA 0.867 45.957 45.100 -0.016 0.000 0.784 225 G HN 0.333 nan 8.290 nan 0.000 0.538 226 V N 0.794 120.647 119.914 -0.102 0.000 2.295 226 V HA -0.142 4.401 4.120 0.704 0.000 0.246 226 V C 2.660 178.766 176.094 0.019 0.000 1.049 226 V CA 1.634 63.813 62.300 -0.202 0.000 1.024 226 V CB -0.582 30.936 31.823 -0.509 0.000 0.648 226 V HN 0.339 nan 8.190 nan 0.000 0.447 227 L N -0.145 121.265 121.223 0.311 0.000 2.017 227 L HA -0.124 4.638 4.340 0.704 0.000 0.208 227 L C 2.229 179.239 176.870 0.233 0.000 1.073 227 L CA 1.875 56.956 54.840 0.402 0.000 0.745 227 L CB -0.412 41.892 42.059 0.408 0.000 0.894 227 L HN 0.198 nan 8.230 nan 0.000 0.432 228 I N -1.691 118.981 120.570 0.169 0.000 2.208 228 I HA -0.347 4.245 4.170 0.704 0.000 0.245 228 I C 2.386 178.499 176.117 -0.007 0.000 1.097 228 I CA 1.649 62.983 61.300 0.057 0.000 1.363 228 I CB -0.525 37.422 38.000 -0.090 0.000 1.051 228 I HN 0.353 nan 8.210 nan 0.000 0.413 229 Y N 1.702 121.958 120.300 -0.074 0.000 2.114 229 Y HA -0.315 4.656 4.550 0.702 0.000 0.284 229 Y C 2.634 178.543 175.900 0.016 0.000 1.143 229 Y CA 2.146 60.257 58.100 0.018 0.000 1.135 229 Y CB -0.417 38.054 38.460 0.018 0.000 0.980 229 Y HN 0.148 nan 8.280 nan 0.000 0.499 230 E N -0.316 120.062 120.200 0.296 0.000 2.058 230 E HA -0.274 4.498 4.350 0.704 0.000 0.194 230 E C 2.240 178.825 176.600 -0.025 0.000 0.997 230 E CA 1.833 58.319 56.400 0.144 0.000 0.801 230 E CB -0.255 29.546 29.700 0.168 0.000 0.746 230 E HN 0.552 nan 8.360 nan 0.000 0.450 231 M N -0.041 119.551 119.600 -0.014 0.000 2.080 231 M HA -0.202 4.700 4.480 0.704 0.000 0.260 231 M C 2.407 178.626 176.300 -0.136 0.000 1.068 231 M CA 1.815 57.037 55.300 -0.130 0.000 1.109 231 M CB -0.181 32.504 32.600 0.141 0.000 1.342 231 M HN 0.216 nan 8.290 nan 0.000 0.405 232 A N -0.518 122.256 122.820 -0.078 0.000 1.970 232 A HA 0.180 4.923 4.320 0.704 0.000 0.216 232 A C 2.202 179.861 177.584 0.124 0.000 1.170 232 A CA 1.446 53.432 52.037 -0.086 0.000 0.645 232 A CB -0.539 18.177 19.000 -0.474 0.000 0.816 232 A HN 0.492 nan 8.150 nan 0.000 0.447 233 A N -2.162 120.675 122.820 0.028 0.000 2.044 233 A HA 0.418 5.160 4.320 0.704 0.000 0.213 233 A C 1.975 179.360 177.584 -0.332 0.000 1.169 233 A CA 1.348 53.262 52.037 -0.206 0.000 0.724 233 A CB -0.561 17.924 19.000 -0.858 0.000 0.840 233 A HN 1.753 nan 8.150 nan 0.000 0.463 234 G N -2.349 106.296 108.800 -0.259 0.000 2.199 234 G HA2 -0.269 4.113 3.960 0.704 0.000 0.254 234 G HA3 -0.269 4.113 3.960 0.704 0.000 0.254 234 G C 0.108 174.967 174.900 -0.070 0.000 0.982 234 G CA 0.832 45.824 45.100 -0.179 0.000 0.632 234 G HN 1.594 nan 8.290 nan 0.000 0.529 235 Y N -2.099 118.207 120.300 0.010 0.000 2.625 235 Y HA 0.805 5.779 4.550 0.707 0.000 0.338 235 Y C -3.032 172.958 175.900 0.150 0.000 1.123 235 Y CA -3.045 55.041 58.100 -0.024 0.000 1.046 235 Y CB 0.435 38.798 38.460 -0.163 0.000 1.299 235 Y HN 0.070 nan 8.280 nan 0.000 0.464 236 P HA 0.277 nan 4.420 nan 0.000 0.278 236 P C -2.240 175.019 177.300 -0.069 0.000 1.258 236 P CA -1.949 61.210 63.100 0.099 0.000 0.811 236 P CB 1.067 32.820 31.700 0.089 0.000 1.063 237 P HA -0.003 nan 4.420 nan 0.000 0.223 237 P C -0.477 176.103 177.300 -1.200 0.000 1.151 237 P CA 1.317 63.513 63.100 -1.507 0.000 0.787 237 P CB 0.067 30.544 31.700 -2.039 0.000 0.788 238 F N 1.170 121.032 119.950 -0.146 0.000 2.553 238 F HA 0.443 5.392 4.527 0.703 0.000 0.335 238 F C -0.105 175.732 175.800 0.062 0.000 1.148 238 F CA -1.385 56.564 58.000 -0.085 0.000 0.963 238 F CB 0.978 39.949 39.000 -0.048 0.000 1.217 238 F HN -0.217 nan 8.300 nan 0.000 0.441 239 F N 0.965 120.955 119.950 0.068 0.000 2.599 239 F HA 1.021 5.970 4.527 0.704 0.000 0.311 239 F C -0.886 174.920 175.800 0.010 0.000 1.076 239 F CA -1.403 56.622 58.000 0.042 0.000 0.937 239 F CB 1.466 40.486 39.000 0.034 0.000 1.282 239 F HN 0.652 nan 8.300 nan 0.000 0.460 240 A N 1.691 124.615 122.820 0.173 0.000 2.515 240 A HA 0.482 5.225 4.320 0.704 0.000 0.299 240 A C -0.471 177.183 177.584 0.117 0.000 1.179 240 A CA -0.506 51.570 52.037 0.065 0.000 0.656 240 A CB 0.654 19.628 19.000 -0.043 0.000 1.306 240 A HN 0.724 nan 8.150 nan 0.000 0.459 241 D N 0.073 120.510 120.400 0.061 0.000 2.234 241 D HA 0.048 5.111 4.640 0.704 0.000 0.205 241 D C -0.107 176.204 176.300 0.018 0.000 0.962 241 D CA 1.284 55.314 54.000 0.051 0.000 0.855 241 D CB 0.368 41.189 40.800 0.035 0.000 0.951 241 D HN 0.365 nan 8.370 nan 0.000 0.500 242 Q N -0.598 119.191 119.800 -0.018 0.000 2.365 242 Q HA 0.247 5.009 4.340 0.704 0.000 0.269 242 Q C -1.910 174.005 176.000 -0.141 0.000 1.061 242 Q CA -1.808 53.962 55.803 -0.055 0.000 0.816 242 Q CB 2.394 31.103 28.738 -0.048 0.000 1.325 242 Q HN -0.162 nan 8.270 nan 0.000 0.446 243 P HA -0.185 nan 4.420 nan 0.000 0.216 243 P C 1.487 178.300 177.300 -0.812 0.000 1.153 243 P CA 1.437 64.238 63.100 -0.498 0.000 0.858 243 P CB -0.080 31.392 31.700 -0.380 0.000 0.789 244 I N -1.956 118.367 120.570 -0.412 0.000 2.194 244 I HA -0.328 4.265 4.170 0.704 0.000 0.246 244 I C 1.862 177.876 176.117 -0.171 0.000 1.093 244 I CA 1.897 63.072 61.300 -0.209 0.000 1.355 244 I CB -1.377 36.600 38.000 -0.039 0.000 1.046 244 I HN 0.004 nan 8.210 nan 0.000 0.413 245 Q N 1.313 121.018 119.800 -0.158 0.000 2.119 245 Q HA -0.067 4.696 4.340 0.704 0.000 0.201 245 Q C 2.412 178.342 176.000 -0.116 0.000 0.972 245 Q CA 1.710 57.450 55.803 -0.105 0.000 0.847 245 Q CB -0.198 28.490 28.738 -0.083 0.000 0.903 245 Q HN 0.622 nan 8.270 nan 0.000 0.433 246 I N -0.224 120.235 120.570 -0.186 0.000 2.179 246 I HA -0.279 4.314 4.170 0.704 0.000 0.242 246 I C 1.777 177.852 176.117 -0.071 0.000 1.088 246 I CA 1.103 62.332 61.300 -0.117 0.000 1.357 246 I CB -0.341 37.579 38.000 -0.133 0.000 1.051 246 I HN 0.173 nan 8.210 nan 0.000 0.409 247 Y N 1.300 121.564 120.300 -0.060 0.000 2.181 247 Y HA -0.215 4.757 4.550 0.703 0.000 0.288 247 Y C 2.517 178.338 175.900 -0.130 0.000 1.146 247 Y CA 0.779 58.812 58.100 -0.111 0.000 1.164 247 Y CB -1.202 37.206 38.460 -0.087 0.000 0.982 247 Y HN 0.255 nan 8.280 nan 0.000 0.515 248 E N 0.385 120.609 120.200 0.040 0.000 2.058 248 E HA -0.214 4.559 4.350 0.704 0.000 0.194 248 E C 2.068 178.640 176.600 -0.047 0.000 0.997 248 E CA 1.575 57.969 56.400 -0.010 0.000 0.801 248 E CB -0.180 29.510 29.700 -0.017 0.000 0.746 248 E HN 0.473 nan 8.360 nan 0.000 0.450 249 K N 0.466 120.834 120.400 -0.053 0.000 2.026 249 K HA -0.130 4.612 4.320 0.704 0.000 0.208 249 K C 2.180 178.634 176.600 -0.243 0.000 1.048 249 K CA 1.180 57.441 56.287 -0.043 0.000 0.929 249 K CB -0.187 32.360 32.500 0.080 0.000 0.713 249 K HN 0.113 nan 8.250 nan 0.000 0.439 250 I N 1.166 121.442 120.570 -0.490 0.000 2.264 250 I HA -0.235 4.358 4.170 0.704 0.000 0.248 250 I C 2.166 178.045 176.117 -0.397 0.000 1.111 250 I CA 1.124 61.914 61.300 -0.850 0.000 1.382 250 I CB -0.298 37.363 38.000 -0.565 0.000 1.060 250 I HN 0.041 nan 8.210 nan 0.000 0.418 251 V N -2.167 117.610 119.914 -0.229 0.000 3.623 251 V HA 0.010 4.552 4.120 0.704 0.000 0.271 251 V C 2.275 178.320 176.094 -0.082 0.000 1.248 251 V CA 1.000 63.208 62.300 -0.153 0.000 1.156 251 V CB -0.526 31.221 31.823 -0.126 0.000 0.870 251 V HN 0.470 nan 8.190 nan 0.000 0.453 252 S N 0.858 116.519 115.700 -0.065 0.000 2.423 252 S HA 0.173 5.065 4.470 0.704 0.000 0.231 252 S C 1.941 176.548 174.600 0.010 0.000 1.014 252 S CA 1.255 59.443 58.200 -0.020 0.000 0.965 252 S CB -0.516 62.680 63.200 -0.007 0.000 0.785 252 S HN 1.908 nan 8.310 nan 0.000 0.495 253 G N 0.693 109.516 108.800 0.038 0.000 2.141 253 G HA2 -0.224 4.159 3.960 0.704 0.000 0.242 253 G HA3 -0.224 4.159 3.960 0.704 0.000 0.242 253 G C -0.148 174.805 174.900 0.087 0.000 0.982 253 G CA 0.301 45.449 45.100 0.079 0.000 0.662 253 G HN 0.640 nan 8.290 nan 0.000 0.527 254 K N -0.341 120.115 120.400 0.092 0.000 2.203 254 K HA 0.758 5.500 4.320 0.704 0.000 0.251 254 K C -0.467 176.177 176.600 0.073 0.000 0.944 254 K CA -0.823 55.496 56.287 0.054 0.000 0.829 254 K CB 2.959 35.469 32.500 0.018 0.000 1.125 254 K HN 0.197 nan 8.250 nan 0.000 0.430 255 V N 1.443 121.300 119.914 -0.095 0.000 2.851 255 V HA 0.437 4.979 4.120 0.704 0.000 0.307 255 V C -0.954 174.820 176.094 -0.533 0.000 1.129 255 V CA -1.020 61.075 62.300 -0.342 0.000 0.932 255 V CB 1.964 33.522 31.823 -0.441 0.000 1.024 255 V HN 0.729 nan 8.190 nan 0.000 0.426 256 R N 2.470 122.635 120.500 -0.559 0.000 2.393 256 R HA 0.692 5.454 4.340 0.704 0.000 0.315 256 R C -1.741 174.277 176.300 -0.469 0.000 0.952 256 R CA -0.487 55.348 56.100 -0.441 0.000 0.842 256 R CB 1.169 31.336 30.300 -0.221 0.000 1.163 256 R HN 0.588 nan 8.270 nan 0.000 0.450 257 F N 4.519 124.393 119.950 -0.127 0.000 2.399 257 F HA 0.422 5.370 4.527 0.703 0.000 0.334 257 F C -1.521 173.934 175.800 -0.575 0.000 1.097 257 F CA -2.608 55.135 58.000 -0.428 0.000 1.076 257 F CB 0.628 39.450 39.000 -0.297 0.000 1.162 257 F HN 0.396 nan 8.300 nan 0.000 0.495 258 P HA 0.017 nan 4.420 nan 0.000 0.266 258 P C 0.659 177.677 177.300 -0.470 0.000 1.195 258 P CA 0.127 62.812 63.100 -0.691 0.000 0.768 258 P CB 0.623 31.603 31.700 -1.201 0.000 0.838 259 S N 1.710 117.285 115.700 -0.207 0.000 2.440 259 S HA -0.252 4.641 4.470 0.704 0.000 0.238 259 S C 1.491 176.088 174.600 -0.006 0.000 1.010 259 S CA 1.579 59.740 58.200 -0.066 0.000 0.972 259 S CB -1.336 61.864 63.200 0.000 0.000 0.774 259 S HN 0.715 nan 8.310 nan 0.000 0.501 260 H N -1.010 118.085 119.070 0.041 0.000 2.551 260 H HA 0.372 5.350 4.556 0.703 0.000 0.266 260 H C -0.042 175.406 175.328 0.200 0.000 0.977 260 H CA -0.424 55.682 56.048 0.097 0.000 1.163 260 H CB -0.614 29.200 29.762 0.087 0.000 1.381 260 H HN 0.282 nan 8.280 nan 0.000 0.581 261 F N 2.950 122.720 119.950 -0.300 0.000 2.538 261 F HA 0.126 5.077 4.527 0.707 0.000 0.371 261 F C 1.040 176.758 175.800 -0.137 0.000 1.087 261 F CA -0.834 57.024 58.000 -0.237 0.000 1.250 261 F CB 0.388 39.168 39.000 -0.366 0.000 1.110 261 F HN 0.304 nan 8.300 nan 0.000 0.570 262 S N 1.606 117.323 115.700 0.027 0.000 2.584 262 S HA 0.083 4.975 4.470 0.704 0.000 0.270 262 S C 1.254 175.825 174.600 -0.048 0.000 1.346 262 S CA -0.289 57.919 58.200 0.013 0.000 1.018 262 S CB 0.999 64.233 63.200 0.056 0.000 0.899 262 S HN 0.566 nan 8.310 nan 0.000 0.542 263 S N 1.435 117.123 115.700 -0.020 0.000 2.374 263 S HA -0.139 4.754 4.470 0.704 0.000 0.227 263 S C 1.382 175.953 174.600 -0.049 0.000 1.037 263 S CA 1.663 59.840 58.200 -0.038 0.000 1.024 263 S CB -0.691 62.506 63.200 -0.005 0.000 0.861 263 S HN 0.822 nan 8.310 nan 0.000 0.456 264 D N 0.929 121.343 120.400 0.023 0.000 2.144 264 D HA -0.053 5.009 4.640 0.704 0.000 0.199 264 D C 1.878 178.121 176.300 -0.095 0.000 0.984 264 D CA 0.518 54.589 54.000 0.119 0.000 0.834 264 D CB -0.431 40.534 40.800 0.275 0.000 0.955 264 D HN 0.199 nan 8.370 nan 0.000 0.465 265 L N 1.511 122.536 121.223 -0.330 0.000 1.994 265 L HA -0.144 4.619 4.340 0.704 0.000 0.208 265 L C 1.911 178.340 176.870 -0.736 0.000 1.071 265 L CA 1.817 56.141 54.840 -0.861 0.000 0.745 265 L CB -0.513 40.998 42.059 -0.913 0.000 0.892 265 L HN -0.128 nan 8.230 nan 0.000 0.431 266 K N -0.662 119.365 120.400 -0.621 0.000 2.113 266 K HA -0.253 4.489 4.320 0.704 0.000 0.208 266 K C 1.846 178.079 176.600 -0.612 0.000 1.047 266 K CA 1.890 57.624 56.287 -0.922 0.000 0.928 266 K CB -0.352 31.719 32.500 -0.716 0.000 0.716 266 K HN 0.484 nan 8.250 nan 0.000 0.446 267 D N 0.800 120.997 120.400 -0.338 0.000 2.162 267 D HA -0.088 4.975 4.640 0.704 0.000 0.203 267 D C 1.851 177.981 176.300 -0.284 0.000 0.967 267 D CA 0.345 54.236 54.000 -0.180 0.000 0.840 267 D CB 0.141 40.947 40.800 0.010 0.000 0.972 267 D HN 0.032 nan 8.370 nan 0.000 0.482 268 L N 0.260 121.186 121.223 -0.497 0.000 2.017 268 L HA -0.138 4.625 4.340 0.704 0.000 0.208 268 L C 2.129 178.711 176.870 -0.479 0.000 1.073 268 L CA 1.212 55.608 54.840 -0.740 0.000 0.745 268 L CB -0.293 41.239 42.059 -0.878 0.000 0.894 268 L HN 0.251 nan 8.230 nan 0.000 0.432 269 L N -0.825 120.147 121.223 -0.418 0.000 2.141 269 L HA -0.180 4.583 4.340 0.704 0.000 0.209 269 L C 2.740 179.574 176.870 -0.061 0.000 1.094 269 L CA 0.820 55.542 54.840 -0.198 0.000 0.763 269 L CB -0.470 41.554 42.059 -0.058 0.000 0.908 269 L HN 0.245 nan 8.230 nan 0.000 0.437 270 R N 0.231 120.688 120.500 -0.072 0.000 2.115 270 R HA -0.118 4.644 4.340 0.704 0.000 0.230 270 R C 1.774 178.024 176.300 -0.083 0.000 1.111 270 R CA 1.564 57.675 56.100 0.019 0.000 0.976 270 R CB -0.269 30.050 30.300 0.031 0.000 0.870 270 R HN 0.498 nan 8.270 nan 0.000 0.445 271 N N -0.156 118.384 118.700 -0.267 0.000 2.416 271 N HA 0.007 5.169 4.740 0.704 0.000 0.177 271 N C 1.523 176.927 175.510 -0.177 0.000 1.036 271 N CA 0.326 53.137 53.050 -0.398 0.000 0.901 271 N CB 0.236 37.973 38.487 -1.249 0.000 0.976 271 N HN 0.087 nan 8.380 nan 0.000 0.444 272 L N 0.224 121.366 121.223 -0.135 0.000 2.102 272 L HA 0.056 4.818 4.340 0.704 0.000 0.202 272 L C 0.727 177.575 176.870 -0.037 0.000 1.076 272 L CA 0.731 55.582 54.840 0.019 0.000 0.761 272 L CB -0.069 41.995 42.059 0.008 0.000 0.921 272 L HN 0.147 nan 8.230 nan 0.000 0.444 273 L N 1.064 122.151 121.223 -0.227 0.000 2.873 273 L HA 0.117 4.879 4.340 0.704 0.000 0.236 273 L C -0.030 176.820 176.870 -0.033 0.000 1.375 273 L CA -0.285 54.180 54.840 -0.626 0.000 1.239 273 L CB -0.292 41.383 42.059 -0.641 0.000 1.603 273 L HN 0.181 nan 8.230 nan 0.000 0.430 274 Q N -0.116 119.847 119.800 0.272 0.000 2.331 274 Q HA 0.178 4.941 4.340 0.704 0.000 0.257 274 Q C 0.622 176.914 176.000 0.487 0.000 0.957 274 Q CA -0.147 55.855 55.803 0.333 0.000 0.923 274 Q CB 1.758 30.626 28.738 0.217 0.000 1.212 274 Q HN 0.193 nan 8.270 nan 0.000 0.443 275 V N 2.682 122.833 119.914 0.394 0.000 2.469 275 V HA -0.147 4.395 4.120 0.704 0.000 0.251 275 V C 0.714 176.870 176.094 0.104 0.000 1.064 275 V CA 1.769 64.172 62.300 0.171 0.000 1.066 275 V CB -0.381 31.487 31.823 0.076 0.000 0.667 275 V HN 0.805 nan 8.190 nan 0.000 0.461 276 D N 0.806 121.282 120.400 0.126 0.000 2.344 276 D HA 0.067 5.130 4.640 0.704 0.000 0.253 276 D C 1.016 177.385 176.300 0.114 0.000 1.255 276 D CA -0.110 53.947 54.000 0.095 0.000 0.894 276 D CB 1.172 42.026 40.800 0.090 0.000 1.067 276 D HN -0.031 nan 8.370 nan 0.000 0.492 277 L N 3.405 124.681 121.223 0.088 0.000 2.127 277 L HA -0.170 4.593 4.340 0.704 0.000 0.211 277 L C 2.500 179.429 176.870 0.098 0.000 1.089 277 L CA 1.509 56.407 54.840 0.098 0.000 0.757 277 L CB -1.686 40.410 42.059 0.062 0.000 0.899 277 L HN 0.534 nan 8.230 nan 0.000 0.434 278 T N -3.922 110.680 114.554 0.080 0.000 3.072 278 T HA -0.128 4.645 4.350 0.704 0.000 0.266 278 T C 1.657 176.414 174.700 0.094 0.000 1.127 278 T CA 0.855 62.998 62.100 0.071 0.000 1.107 278 T CB -0.017 68.884 68.868 0.055 0.000 0.910 278 T HN 0.307 nan 8.240 nan 0.000 0.513 279 K N -0.176 120.299 120.400 0.125 0.000 2.380 279 K HA 0.262 5.004 4.320 0.704 0.000 0.198 279 K C 0.944 177.688 176.600 0.241 0.000 1.070 279 K CA -0.423 55.963 56.287 0.166 0.000 1.040 279 K CB 0.598 33.183 32.500 0.142 0.000 0.903 279 K HN 0.173 nan 8.250 nan 0.000 0.549 280 R N 1.591 122.229 120.500 0.230 0.000 2.370 280 R HA 0.051 4.814 4.340 0.704 0.000 0.309 280 R C -0.741 175.765 176.300 0.343 0.000 1.059 280 R CA -0.305 55.969 56.100 0.289 0.000 0.981 280 R CB 0.178 30.658 30.300 0.300 0.000 0.972 280 R HN -0.202 nan 8.270 nan 0.000 0.437 281 F N 3.088 123.071 119.950 0.055 0.000 2.602 281 F HA 0.110 5.058 4.527 0.701 0.000 0.367 281 F C 1.786 177.472 175.800 -0.191 0.000 1.126 281 F CA 1.531 59.503 58.000 -0.047 0.000 1.321 281 F CB 0.842 39.816 39.000 -0.043 0.000 1.094 281 F HN 0.891 nan 8.300 nan 0.000 0.594 282 G N 2.626 111.223 108.800 -0.337 0.000 2.383 282 G HA2 -0.380 4.003 3.960 0.704 0.000 0.229 282 G HA3 -0.380 4.003 3.960 0.704 0.000 0.229 282 G C 1.047 175.839 174.900 -0.179 0.000 1.089 282 G CA 0.389 45.025 45.100 -0.772 0.000 0.640 282 G HN 0.635 nan 8.290 nan 0.000 0.510 283 N N 0.777 119.493 118.700 0.027 0.000 2.268 283 N HA 0.392 5.554 4.740 0.704 0.000 0.204 283 N C 0.858 176.389 175.510 0.035 0.000 1.124 283 N CA 0.040 53.149 53.050 0.098 0.000 0.838 283 N CB -0.111 38.474 38.487 0.162 0.000 0.994 283 N HN 0.588 nan 8.380 nan 0.000 0.489 284 L N -0.438 120.767 121.223 -0.031 0.000 2.492 284 L HA 0.334 5.096 4.340 0.704 0.000 0.263 284 L C 1.747 178.579 176.870 -0.063 0.000 1.062 284 L CA -0.829 53.985 54.840 -0.043 0.000 0.817 284 L CB 0.460 42.470 42.059 -0.081 0.000 1.441 284 L HN -0.070 nan 8.230 nan 0.000 0.493 285 K N 0.531 120.897 120.400 -0.056 0.000 2.103 285 K HA -0.179 4.563 4.320 0.704 0.000 0.207 285 K C 1.189 177.746 176.600 -0.071 0.000 1.048 285 K CA 1.641 57.898 56.287 -0.050 0.000 0.930 285 K CB -0.013 32.463 32.500 -0.039 0.000 0.716 285 K HN 0.573 nan 8.250 nan 0.000 0.444 286 N N -0.315 118.318 118.700 -0.110 0.000 2.322 286 N HA -0.026 5.137 4.740 0.704 0.000 0.194 286 N C 0.718 176.131 175.510 -0.162 0.000 1.126 286 N CA 0.396 53.369 53.050 -0.128 0.000 0.845 286 N CB 0.387 38.787 38.487 -0.144 0.000 0.976 286 N HN 0.356 nan 8.380 nan 0.000 0.475 287 G N 0.932 109.636 108.800 -0.159 0.000 2.629 287 G HA2 -0.382 4.001 3.960 0.704 0.000 0.313 287 G HA3 -0.382 4.001 3.960 0.704 0.000 0.313 287 G C 0.803 175.526 174.900 -0.295 0.000 1.217 287 G CA 0.484 45.487 45.100 -0.162 0.000 0.994 287 G HN 0.245 nan 8.290 nan 0.000 0.549 288 V N 1.747 121.500 119.914 -0.269 0.000 2.871 288 V HA 0.002 4.544 4.120 0.704 0.000 0.256 288 V C 2.494 178.363 176.094 -0.375 0.000 1.082 288 V CA 2.371 64.424 62.300 -0.411 0.000 1.105 288 V CB -0.578 31.105 31.823 -0.233 0.000 0.713 288 V HN 0.615 nan 8.190 nan 0.000 0.473 289 N N 0.817 119.345 118.700 -0.286 0.000 2.223 289 N HA -0.154 5.009 4.740 0.704 0.000 0.185 289 N C 1.425 176.805 175.510 -0.216 0.000 1.016 289 N CA 1.650 54.553 53.050 -0.246 0.000 0.863 289 N CB -0.441 37.939 38.487 -0.179 0.000 0.983 289 N HN 0.508 nan 8.380 nan 0.000 0.429 290 D N 0.828 121.039 120.400 -0.315 0.000 2.158 290 D HA -0.107 4.955 4.640 0.704 0.000 0.197 290 D C 2.008 178.218 176.300 -0.149 0.000 0.995 290 D CA 0.672 54.403 54.000 -0.449 0.000 0.846 290 D CB -0.096 40.087 40.800 -1.028 0.000 0.941 290 D HN 0.353 nan 8.370 nan 0.000 0.456 291 I N 0.379 120.880 120.570 -0.116 0.000 2.339 291 I HA -0.142 4.450 4.170 0.704 0.000 0.245 291 I C 2.219 178.422 176.117 0.144 0.000 1.096 291 I CA 0.676 62.051 61.300 0.125 0.000 1.408 291 I CB -0.038 37.899 38.000 -0.105 0.000 1.092 291 I HN -0.151 nan 8.210 nan 0.000 0.423 292 K N 0.709 121.012 120.400 -0.161 0.000 2.280 292 K HA -0.103 4.640 4.320 0.704 0.000 0.202 292 K C 0.866 177.611 176.600 0.242 0.000 1.047 292 K CA 0.936 57.109 56.287 -0.190 0.000 0.942 292 K CB -0.127 31.928 32.500 -0.742 0.000 0.739 292 K HN 0.300 nan 8.250 nan 0.000 0.457 293 N N -0.097 118.720 118.700 0.195 0.000 2.187 293 N HA -0.044 5.119 4.740 0.704 0.000 0.212 293 N C -0.174 175.504 175.510 0.280 0.000 1.152 293 N CA 0.031 53.210 53.050 0.216 0.000 0.872 293 N CB 0.261 38.798 38.487 0.084 0.000 1.025 293 N HN 0.221 nan 8.380 nan 0.000 0.514 294 H N 1.527 120.803 119.070 0.344 0.000 2.771 294 H HA 0.078 5.057 4.556 0.705 0.000 0.364 294 H C 0.792 176.320 175.328 0.334 0.000 1.133 294 H CA 0.776 57.048 56.048 0.373 0.000 1.423 294 H CB 1.347 31.404 29.762 0.491 0.000 1.425 294 H HN -0.086 nan 8.280 nan 0.000 0.606 295 K N 2.748 123.129 120.400 -0.032 0.000 2.057 295 K HA -0.193 4.550 4.320 0.704 0.000 0.207 295 K C 1.962 178.719 176.600 0.261 0.000 1.049 295 K CA 1.549 57.891 56.287 0.092 0.000 0.931 295 K CB -0.153 32.324 32.500 -0.039 0.000 0.714 295 K HN 0.593 nan 8.250 nan 0.000 0.440 296 W N 0.392 121.857 121.300 0.275 0.000 2.341 296 W HA -0.182 4.896 4.660 0.697 0.000 0.283 296 W C 0.834 177.250 176.519 -0.172 0.000 1.215 296 W CA 1.420 58.747 57.345 -0.030 0.000 1.211 296 W CB -0.064 29.269 29.460 -0.213 0.000 1.131 296 W HN -0.026 nan 8.180 nan 0.000 0.552 297 F N -0.308 119.775 119.950 0.221 0.000 2.693 297 F HA 0.284 5.232 4.527 0.701 0.000 0.303 297 F C 2.127 177.904 175.800 -0.038 0.000 1.097 297 F CA 0.430 58.446 58.000 0.026 0.000 1.330 297 F CB -0.999 38.188 39.000 0.311 0.000 1.067 297 F HN -0.080 nan 8.300 nan 0.000 0.565 298 A N 0.177 123.071 122.820 0.125 0.000 1.948 298 A HA -0.264 4.479 4.320 0.704 0.000 0.220 298 A C 2.298 179.872 177.584 -0.015 0.000 1.177 298 A CA 2.496 54.575 52.037 0.070 0.000 0.636 298 A CB -1.307 17.715 19.000 0.036 0.000 0.815 298 A HN 0.393 nan 8.150 nan 0.000 0.449 299 T N -2.689 111.808 114.554 -0.096 0.000 3.072 299 T HA 0.043 4.815 4.350 0.704 0.000 0.266 299 T C 0.738 175.333 174.700 -0.175 0.000 1.127 299 T CA 1.026 63.044 62.100 -0.136 0.000 1.107 299 T CB -0.702 68.056 68.868 -0.184 0.000 0.910 299 T HN 0.302 nan 8.240 nan 0.000 0.513 300 T N 3.394 117.809 114.554 -0.232 0.000 2.737 300 T HA 0.247 5.020 4.350 0.704 0.000 0.296 300 T C -0.409 174.015 174.700 -0.460 0.000 0.922 300 T CA -0.429 61.406 62.100 -0.441 0.000 1.079 300 T CB 0.823 69.232 68.868 -0.765 0.000 0.892 300 T HN 0.213 nan 8.240 nan 0.000 0.514 301 D N 2.289 122.508 120.400 -0.301 0.000 2.422 301 D HA 0.226 5.289 4.640 0.704 0.000 0.227 301 D C 0.400 176.613 176.300 -0.145 0.000 1.190 301 D CA -0.511 53.398 54.000 -0.152 0.000 0.905 301 D CB 0.272 41.039 40.800 -0.054 0.000 1.034 301 D HN 0.598 nan 8.370 nan 0.000 0.507 302 W N 2.693 124.013 121.300 0.034 0.000 2.321 302 W HA -0.174 4.896 4.660 0.684 0.000 0.306 302 W C 1.687 178.251 176.519 0.075 0.000 1.217 302 W CA 0.110 57.477 57.345 0.037 0.000 1.257 302 W CB -0.265 29.195 29.460 0.000 0.000 1.145 302 W HN 0.471 nan 8.180 nan 0.000 0.509 303 I N 0.089 120.809 120.570 0.250 0.000 2.353 303 I HA -0.160 4.433 4.170 0.704 0.000 0.248 303 I C 2.536 178.767 176.117 0.191 0.000 1.119 303 I CA 1.594 63.005 61.300 0.186 0.000 1.417 303 I CB -1.292 36.770 38.000 0.104 0.000 1.078 303 I HN -0.043 nan 8.210 nan 0.000 0.421 304 A N 0.424 123.323 122.820 0.133 0.000 1.930 304 A HA -0.120 4.623 4.320 0.704 0.000 0.217 304 A C 2.336 180.019 177.584 0.165 0.000 1.175 304 A CA 1.413 53.517 52.037 0.112 0.000 0.627 304 A CB -0.836 18.203 19.000 0.065 0.000 0.815 304 A HN 0.349 nan 8.150 nan 0.000 0.443 305 I N -1.998 118.681 120.570 0.182 0.000 2.113 305 I HA -0.276 4.316 4.170 0.704 0.000 0.238 305 I C 2.393 178.764 176.117 0.423 0.000 1.070 305 I CA 1.871 63.329 61.300 0.262 0.000 1.332 305 I CB -0.453 37.596 38.000 0.081 0.000 1.044 305 I HN 0.536 nan 8.210 nan 0.000 0.402 306 Y N 1.599 122.069 120.300 0.283 0.000 2.102 306 Y HA -0.362 4.618 4.550 0.716 0.000 0.280 306 Y C 2.438 178.317 175.900 -0.034 0.000 1.178 306 Y CA 1.916 60.104 58.100 0.146 0.000 1.146 306 Y CB -0.380 38.067 38.460 -0.022 0.000 0.968 306 Y HN 0.239 nan 8.280 nan 0.000 0.504 307 Q N 0.076 119.876 119.800 0.001 0.000 2.488 307 Q HA -0.031 4.732 4.340 0.704 0.000 0.211 307 Q C 0.164 176.053 176.000 -0.185 0.000 0.967 307 Q CA 0.748 56.471 55.803 -0.133 0.000 0.926 307 Q CB 0.042 28.792 28.738 0.021 0.000 0.992 307 Q HN 0.462 nan 8.270 nan 0.000 0.506 308 R N -0.591 119.823 120.500 -0.143 0.000 3.651 308 R HA -0.174 4.589 4.340 0.704 0.000 0.292 308 R C 0.531 176.804 176.300 -0.045 0.000 1.161 308 R CA 0.429 56.320 56.100 -0.350 0.000 0.787 308 R CB -0.945 28.926 30.300 -0.714 0.000 1.249 308 R HN 0.027 nan 8.270 nan 0.000 0.476 309 K N 0.213 120.660 120.400 0.078 0.000 2.262 309 K HA 0.123 4.866 4.320 0.704 0.000 0.200 309 K C 0.858 177.532 176.600 0.123 0.000 1.049 309 K CA 0.697 57.026 56.287 0.070 0.000 0.979 309 K CB 0.389 32.916 32.500 0.045 0.000 0.773 309 K HN 0.102 nan 8.250 nan 0.000 0.474 310 V N 2.841 122.888 119.914 0.221 0.000 2.740 310 V HA -0.017 4.525 4.120 0.704 0.000 0.303 310 V C 0.730 176.910 176.094 0.143 0.000 1.054 310 V CA -0.386 62.016 62.300 0.170 0.000 1.106 310 V CB 0.615 32.564 31.823 0.210 0.000 0.957 310 V HN 0.214 nan 8.190 nan 0.000 0.486 311 E N 2.909 123.078 120.200 -0.052 0.000 2.316 311 E HA 0.442 5.214 4.350 0.704 0.000 0.275 311 E C 0.075 176.420 176.600 -0.425 0.000 1.029 311 E CA -0.532 55.779 56.400 -0.148 0.000 0.871 311 E CB 1.082 30.685 29.700 -0.162 0.000 1.022 311 E HN 0.874 nan 8.360 nan 0.000 0.418 312 A N 5.800 128.354 122.820 -0.443 0.000 2.440 312 A HA 0.206 4.948 4.320 0.704 0.000 0.251 312 A C -1.555 175.572 177.584 -0.761 0.000 1.089 312 A CA -1.115 50.415 52.037 -0.845 0.000 0.779 312 A CB 0.222 18.959 19.000 -0.439 0.000 1.022 312 A HN 0.655 nan 8.150 nan 0.000 0.492 313 P HA 0.011 nan 4.420 nan 0.000 0.229 313 P C -0.253 176.721 177.300 -0.543 0.000 1.160 313 P CA 0.978 63.611 63.100 -0.779 0.000 0.777 313 P CB 0.031 31.099 31.700 -1.054 0.000 0.814 314 F N 0.549 120.120 119.950 -0.632 0.000 2.653 314 F HA 0.502 5.444 4.527 0.693 0.000 0.327 314 F C -1.502 174.163 175.800 -0.225 0.000 1.195 314 F CA -1.496 56.283 58.000 -0.367 0.000 0.993 314 F CB 1.023 39.834 39.000 -0.314 0.000 1.259 314 F HN -0.389 nan 8.300 nan 0.000 0.478 315 I N 8.490 128.598 120.570 -0.771 0.000 2.362 315 I HA 0.409 5.002 4.170 0.704 0.000 0.289 315 I C -2.065 173.555 176.117 -0.828 0.000 0.994 315 I CA -1.890 59.034 61.300 -0.627 0.000 1.158 315 I CB 1.673 39.484 38.000 -0.315 0.000 1.315 315 I HN 0.421 nan 8.210 nan 0.000 0.451 316 P HA 0.084 nan 4.420 nan 0.000 0.274 316 P C -0.782 176.430 177.300 -0.147 0.000 1.231 316 P CA -0.659 62.156 63.100 -0.475 0.000 0.790 316 P CB 0.749 32.331 31.700 -0.198 0.000 0.951 317 K N 2.468 122.855 120.400 -0.021 0.000 2.395 317 K HA 0.068 4.811 4.320 0.704 0.000 0.283 317 K C -0.821 175.838 176.600 0.099 0.000 1.068 317 K CA -0.045 56.273 56.287 0.051 0.000 1.039 317 K CB -1.435 31.108 32.500 0.071 0.000 0.924 317 K HN 0.365 nan 8.250 nan 0.000 0.468 318 F N 4.795 124.735 119.950 -0.016 0.000 2.466 318 F HA 0.172 5.119 4.527 0.700 0.000 0.363 318 F C 0.275 176.086 175.800 0.019 0.000 1.109 318 F CA 0.210 58.212 58.000 0.003 0.000 1.161 318 F CB 0.517 39.512 39.000 -0.009 0.000 1.117 318 F HN 0.571 nan 8.300 nan 0.000 0.539 319 K N 5.137 125.224 120.400 -0.522 0.000 2.478 319 K HA 0.472 5.215 4.320 0.704 0.000 0.205 319 K C 0.239 176.404 176.600 -0.725 0.000 1.033 319 K CA 0.087 56.073 56.287 -0.501 0.000 1.091 319 K CB 0.533 32.916 32.500 -0.195 0.000 0.844 319 K HN 0.913 nan 8.250 nan 0.000 0.507 320 G N 2.616 110.549 108.800 -1.444 0.000 2.371 320 G HA2 -0.107 4.275 3.960 0.704 0.000 0.663 320 G HA3 -0.107 4.275 3.960 0.704 0.000 0.663 320 G C -3.201 171.497 174.900 -0.335 0.000 1.311 320 G CA -1.243 43.331 45.100 -0.877 0.000 0.985 320 G HN -0.073 nan 8.290 nan 0.000 0.566 321 P HA 0.477 nan 4.420 nan 0.000 0.278 321 P C 0.982 178.115 177.300 -0.278 0.000 1.238 321 P CA 1.337 64.425 63.100 -0.020 0.000 0.794 321 P CB 1.130 32.923 31.700 0.156 0.000 0.955 322 G N 1.186 109.598 108.800 -0.647 0.000 2.168 322 G HA2 -0.241 4.141 3.960 0.704 0.000 0.263 322 G HA3 -0.241 4.141 3.960 0.704 0.000 0.263 322 G C 0.054 174.828 174.900 -0.209 0.000 0.977 322 G CA 0.393 45.063 45.100 -0.716 0.000 0.659 322 G HN 0.753 nan 8.290 nan 0.000 0.533 323 D N 0.212 120.573 120.400 -0.065 0.000 2.350 323 D HA 0.530 5.592 4.640 0.704 0.000 0.249 323 D C 1.532 177.942 176.300 0.183 0.000 1.119 323 D CA 0.747 54.760 54.000 0.021 0.000 0.886 323 D CB 0.831 41.615 40.800 -0.028 0.000 1.195 323 D HN 0.341 nan 8.370 nan 0.000 0.437 324 T N -0.899 113.765 114.554 0.183 0.000 3.145 324 T HA 0.075 4.847 4.350 0.704 0.000 0.281 324 T C 1.447 176.361 174.700 0.355 0.000 1.003 324 T CA 0.248 62.549 62.100 0.334 0.000 0.901 324 T CB -0.439 68.532 68.868 0.171 0.000 1.112 324 T HN 0.257 nan 8.240 nan 0.000 0.535 325 S N 1.968 117.802 115.700 0.224 0.000 2.474 325 S HA -0.073 4.820 4.470 0.704 0.000 0.235 325 S C 1.538 176.229 174.600 0.151 0.000 0.997 325 S CA 0.441 58.734 58.200 0.156 0.000 0.949 325 S CB -0.642 62.613 63.200 0.092 0.000 0.766 325 S HN 0.487 nan 8.310 nan 0.000 0.517 326 N N 0.639 119.444 118.700 0.174 0.000 2.461 326 N HA 0.253 5.416 4.740 0.704 0.000 0.188 326 N C -0.854 174.552 175.510 -0.172 0.000 1.134 326 N CA 0.319 53.376 53.050 0.011 0.000 0.878 326 N CB -0.116 38.372 38.487 0.001 0.000 0.972 326 N HN 0.443 nan 8.380 nan 0.000 0.456 327 F N 0.378 120.421 119.950 0.154 0.000 2.538 327 F HA 0.305 5.249 4.527 0.695 0.000 0.325 327 F C 0.892 176.774 175.800 0.137 0.000 1.066 327 F CA -1.119 56.991 58.000 0.182 0.000 0.946 327 F CB 1.210 40.352 39.000 0.236 0.000 1.199 327 F HN -0.247 nan 8.300 nan 0.000 0.473 328 D N 0.689 121.280 120.400 0.318 0.000 2.371 328 D HA 0.103 5.166 4.640 0.704 0.000 0.242 328 D C -0.803 175.524 176.300 0.045 0.000 1.218 328 D CA 0.118 54.165 54.000 0.078 0.000 0.945 328 D CB 0.684 41.415 40.800 -0.116 0.000 1.137 328 D HN 0.369 nan 8.370 nan 0.000 0.464 329 D N 0.062 120.395 120.400 -0.112 0.000 2.210 329 D HA 0.278 5.340 4.640 0.704 0.000 0.249 329 D C -0.498 175.634 176.300 -0.279 0.000 1.078 329 D CA 0.062 54.025 54.000 -0.061 0.000 0.875 329 D CB 0.702 41.487 40.800 -0.024 0.000 1.175 329 D HN 0.214 nan 8.370 nan 0.000 0.440 330 Y N -0.144 120.184 120.300 0.048 0.000 2.536 330 Y HA 0.178 5.150 4.550 0.704 0.000 0.347 330 Y C 0.719 176.635 175.900 0.026 0.000 1.000 330 Y CA -1.056 57.065 58.100 0.036 0.000 1.051 330 Y CB 1.347 39.825 38.460 0.030 0.000 1.259 330 Y HN 0.230 nan 8.280 nan 0.000 0.468 331 E N 2.439 122.740 120.200 0.169 0.000 2.417 331 E HA 0.012 4.785 4.350 0.704 0.000 0.261 331 E C -0.723 175.938 176.600 0.101 0.000 1.000 331 E CA -0.328 56.134 56.400 0.103 0.000 0.919 331 E CB 0.555 30.303 29.700 0.079 0.000 0.955 331 E HN 0.447 nan 8.360 nan 0.000 0.455 332 E N 3.546 123.790 120.200 0.074 0.000 2.366 332 E HA 0.147 4.919 4.350 0.704 0.000 0.266 332 E C -0.481 176.144 176.600 0.042 0.000 1.051 332 E CA 0.070 56.504 56.400 0.056 0.000 0.884 332 E CB 1.369 31.098 29.700 0.048 0.000 1.006 332 E HN 0.545 nan 8.360 nan 0.000 0.417 333 E N 1.510 121.729 120.200 0.033 0.000 2.304 333 E HA 0.093 4.865 4.350 0.704 0.000 0.277 333 E C -0.864 175.750 176.600 0.023 0.000 0.898 333 E CA -0.591 55.824 56.400 0.026 0.000 0.764 333 E CB 1.234 30.946 29.700 0.020 0.000 1.216 333 E HN 0.494 nan 8.360 nan 0.000 0.419 334 E N 4.694 124.909 120.200 0.024 0.000 2.467 334 E HA -0.052 4.720 4.350 0.704 0.000 0.264 334 E C -0.188 176.430 176.600 0.029 0.000 1.020 334 E CA 0.036 56.452 56.400 0.028 0.000 0.945 334 E CB 0.542 30.258 29.700 0.026 0.000 0.942 334 E HN 0.343 nan 8.360 nan 0.000 0.449 335 I N 3.261 123.856 120.570 0.043 0.000 2.282 335 I HA 0.156 4.748 4.170 0.704 0.000 0.290 335 I C 0.565 176.716 176.117 0.057 0.000 1.090 335 I CA -0.234 61.101 61.300 0.058 0.000 1.231 335 I CB 0.141 38.202 38.000 0.101 0.000 1.434 335 I HN 0.589 nan 8.210 nan 0.000 0.487 336 R N 4.923 125.447 120.500 0.039 0.000 2.308 336 R HA 0.634 5.396 4.340 0.704 0.000 0.305 336 R C -0.828 175.497 176.300 0.041 0.000 1.053 336 R CA -0.296 55.826 56.100 0.036 0.000 0.957 336 R CB 1.349 31.663 30.300 0.023 0.000 1.022 336 R HN 0.356 nan 8.270 nan 0.000 0.461 340 N N 3.699 122.414 118.700 0.025 0.000 2.399 340 N HA 0.295 5.458 4.740 0.704 0.000 0.295 340 N C -0.875 174.652 175.510 0.027 0.000 1.048 340 N CA -0.251 52.814 53.050 0.025 0.000 0.886 340 N CB 2.309 40.808 38.487 0.020 0.000 1.185 340 N HN 0.321 nan 8.380 nan 0.000 0.487 341 E N 1.913 122.132 120.200 0.031 0.000 2.324 341 E HA 0.012 4.784 4.350 0.704 0.000 0.271 341 E C -0.628 175.993 176.600 0.035 0.000 1.028 341 E CA -0.206 56.216 56.400 0.036 0.000 0.890 341 E CB 0.464 30.190 29.700 0.044 0.000 1.004 341 E HN 0.144 nan 8.360 nan 0.000 0.431 342 K N 3.244 123.664 120.400 0.034 0.000 2.138 342 K HA 0.228 4.971 4.320 0.704 0.000 0.263 342 K C -0.092 176.557 176.600 0.081 0.000 0.965 342 K CA -0.653 55.659 56.287 0.043 0.000 0.868 342 K CB 1.312 33.827 32.500 0.026 0.000 1.083 342 K HN 0.783 nan 8.250 nan 0.000 0.443 343 C N 1.737 121.092 119.300 0.093 0.000 4.114 343 C HA -0.137 4.745 4.460 0.704 0.000 0.300 343 C C 1.949 177.044 174.990 0.174 0.000 1.423 343 C CA 0.522 59.624 59.018 0.142 0.000 2.034 343 C CB -2.540 25.376 27.740 0.294 0.000 1.299 343 C HN 1.075 nan 8.230 nan 0.000 0.727 344 G N 0.797 109.659 108.800 0.103 0.000 2.476 344 G HA2 -0.225 4.157 3.960 0.704 0.000 0.218 344 G HA3 -0.225 4.157 3.960 0.704 0.000 0.218 344 G C 1.597 176.541 174.900 0.073 0.000 1.164 344 G CA 1.257 46.416 45.100 0.098 0.000 0.768 344 G HN 0.679 nan 8.290 nan 0.000 0.560 345 K N 0.525 120.936 120.400 0.019 0.000 2.025 345 K HA -0.042 4.701 4.320 0.704 0.000 0.207 345 K C 2.422 178.968 176.600 -0.089 0.000 1.049 345 K CA 1.314 57.587 56.287 -0.022 0.000 0.933 345 K CB -0.364 32.114 32.500 -0.037 0.000 0.714 345 K HN 0.275 nan 8.250 nan 0.000 0.438 346 E N 0.132 120.220 120.200 -0.188 0.000 2.130 346 E HA -0.153 4.620 4.350 0.704 0.000 0.196 346 E C 1.020 177.235 176.600 -0.642 0.000 0.998 346 E CA 1.362 57.471 56.400 -0.485 0.000 0.806 346 E CB -0.148 29.116 29.700 -0.727 0.000 0.738 346 E HN 0.251 nan 8.360 nan 0.000 0.459 347 F N -0.844 119.114 119.950 0.012 0.000 2.708 347 F HA 0.305 5.254 4.527 0.704 0.000 0.300 347 F C 1.787 177.640 175.800 0.088 0.000 1.118 347 F CA -0.271 57.757 58.000 0.046 0.000 1.307 347 F CB 0.189 39.174 39.000 -0.026 0.000 0.986 347 F HN -0.127 nan 8.300 nan 0.000 0.522 348 S N 1.183 116.974 115.700 0.150 0.000 2.374 348 S HA -0.272 4.621 4.470 0.704 0.000 0.227 348 S C 2.130 176.811 174.600 0.135 0.000 1.037 348 S CA 2.291 60.564 58.200 0.122 0.000 1.024 348 S CB -0.225 63.007 63.200 0.054 0.000 0.861 348 S HN 0.691 nan 8.310 nan 0.000 0.456 349 E N -0.855 119.417 120.200 0.119 0.000 2.482 349 E HA 0.023 4.795 4.350 0.704 0.000 0.196 349 E C 0.737 177.409 176.600 0.122 0.000 1.047 349 E CA -0.198 56.249 56.400 0.079 0.000 0.869 349 E CB -0.254 29.455 29.700 0.014 0.000 0.836 349 E HN 0.555 nan 8.360 nan 0.000 0.520 350 F N 0.000 120.003 119.950 0.089 0.000 2.286 350 F HA 0.000 4.949 4.527 0.704 0.000 0.279 350 F CA 0.000 58.053 58.000 0.088 0.000 1.383 350 F CB 0.000 39.076 39.000 0.127 0.000 1.145 350 F HN 0.000 nan 8.300 nan 0.000 0.574