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 1o92_1_B DATA FIRST_RESID 17 DATA SEQUENCE GAFMFTSESV GEGHPDKICD QISDAVLDAH LKQDPNAKVA CETVCKTGMV DATA SEQUENCE LLCGEITSMA MIDYQRVVRD TIKHIGYDDS AKGFDFKTCN VLVALEQQSP DATA SEQUENCE XXXXXXXXXX XXEDVGAGDQ GLMFGYATDE TEECMPLTIV LAHKLNTRMA DATA SEQUENCE DLRRSGVLPW LRPDSKTQVT VQYVQDNGAV IPVRVHTIVI SVQHNEDITL DATA SEQUENCE EAMREALKEQ VIKAVVPAKY LDEDTIYHLQ PSGRFVIGGP QGDAGVTGRK DATA SEQUENCE IIVDTYGGWG AHGGGAFSGK DYTKVDRSAA YAARWVAKSL VKAGLCRRVL DATA SEQUENCE VQVSYAIGVA EPLSISIFTY GTSKKTEREL LEVVNKNFDL RPGVIVRDLD DATA SEQUENCE LKKPIYQKTA CYGHFGRSEF PWEVPKKLVF 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 17 G HA2 0.000 nan 3.960 nan 0.000 0.244 17 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 17 G C 0.000 174.925 174.900 0.041 0.000 0.946 17 G CA 0.000 45.108 45.100 0.013 0.000 0.502 18 A N 0.550 123.454 122.820 0.140 0.000 2.617 18 A HA 0.413 4.729 4.320 -0.007 0.000 0.232 18 A C 0.157 177.965 177.584 0.373 0.000 1.027 18 A CA 1.501 53.700 52.037 0.270 0.000 0.806 18 A CB -0.245 18.872 19.000 0.196 0.000 0.908 18 A HN 1.975 nan 8.150 nan 0.000 0.484 19 F N -0.705 119.326 119.950 0.135 0.000 2.793 19 F HA 0.594 5.116 4.527 -0.007 0.000 0.316 19 F C -1.033 174.877 175.800 0.183 0.000 1.147 19 F CA -1.571 56.494 58.000 0.108 0.000 0.930 19 F CB 0.281 39.321 39.000 0.068 0.000 1.277 19 F HN 0.906 nan 8.300 nan 0.000 0.443 20 M N 2.064 121.599 119.600 -0.108 0.000 2.724 20 M HA 0.904 5.380 4.480 -0.007 0.000 0.310 20 M C -2.068 174.050 176.300 -0.305 0.000 1.217 20 M CA -0.627 54.565 55.300 -0.179 0.000 0.894 20 M CB 2.986 35.541 32.600 -0.075 0.000 1.719 20 M HN 0.714 nan 8.290 nan 0.000 0.479 21 F N -0.409 119.361 119.950 -0.300 0.000 2.619 21 F HA 0.722 5.246 4.527 -0.006 0.000 0.308 21 F C -1.358 174.380 175.800 -0.102 0.000 1.097 21 F CA -0.008 57.792 58.000 -0.334 0.000 0.953 21 F CB 2.703 41.324 39.000 -0.633 0.000 1.287 21 F HN 0.793 nan 8.300 nan 0.000 0.446 22 T N 2.212 116.684 114.554 -0.137 0.000 2.900 22 T HA 0.731 5.077 4.350 -0.007 0.000 0.295 22 T C -1.242 173.533 174.700 0.124 0.000 1.044 22 T CA -0.762 61.345 62.100 0.011 0.000 0.995 22 T CB 1.885 70.675 68.868 -0.130 0.000 1.072 22 T HN 0.504 nan 8.240 nan 0.000 0.473 23 S N 1.066 116.867 115.700 0.167 0.000 2.618 23 S HA 0.678 5.143 4.470 -0.007 0.000 0.277 23 S C -1.220 173.427 174.600 0.079 0.000 1.138 23 S CA -1.084 57.216 58.200 0.165 0.000 0.844 23 S CB 2.142 65.487 63.200 0.242 0.000 1.127 23 S HN 0.905 nan 8.310 nan 0.000 0.474 24 E N -0.399 119.829 120.200 0.048 0.000 2.433 24 E HA 0.834 5.180 4.350 -0.007 0.000 0.273 24 E C -1.082 175.523 176.600 0.008 0.000 0.950 24 E CA -0.842 55.575 56.400 0.028 0.000 0.796 24 E CB 2.013 31.726 29.700 0.022 0.000 1.330 24 E HN 0.394 nan 8.360 nan 0.000 0.455 25 S N 0.001 115.726 115.700 0.042 0.000 2.588 25 S HA 0.602 5.068 4.470 -0.007 0.000 0.269 25 S C -1.573 173.082 174.600 0.092 0.000 1.157 25 S CA -0.243 58.018 58.200 0.101 0.000 0.824 25 S CB 1.594 64.916 63.200 0.204 0.000 1.126 25 S HN 1.026 nan 8.310 nan 0.000 0.464 26 V N 0.763 120.719 119.914 0.071 0.000 2.962 26 V HA 1.007 5.123 4.120 -0.007 0.000 0.313 26 V C 0.680 176.810 176.094 0.060 0.000 1.099 26 V CA -0.280 62.038 62.300 0.029 0.000 0.971 26 V CB 1.024 32.710 31.823 -0.228 0.000 1.028 26 V HN 1.112 nan 8.190 nan 0.000 0.430 27 G N 0.900 109.777 108.800 0.128 0.000 2.621 27 G HA2 0.381 4.336 3.960 -0.007 0.000 0.271 27 G HA3 0.381 4.336 3.960 -0.007 0.000 0.271 27 G C 0.276 175.173 174.900 -0.005 0.000 1.236 27 G CA -0.101 45.054 45.100 0.092 0.000 0.958 27 G HN 0.935 nan 8.290 nan 0.000 0.512 28 E N -0.298 119.867 120.200 -0.057 0.000 2.338 28 E HA -0.041 4.305 4.350 -0.007 0.000 0.197 28 E C 2.254 178.905 176.600 0.086 0.000 1.007 28 E CA 0.673 57.048 56.400 -0.042 0.000 0.849 28 E CB 0.084 29.782 29.700 -0.005 0.000 0.774 28 E HN 0.507 nan 8.360 nan 0.000 0.506 29 G N 0.163 109.047 108.800 0.140 0.000 2.777 29 G HA2 -0.134 3.822 3.960 -0.007 0.000 0.211 29 G HA3 -0.134 3.822 3.960 -0.007 0.000 0.211 29 G C 0.434 175.512 174.900 0.296 0.000 1.149 29 G CA -0.298 44.974 45.100 0.287 0.000 0.785 29 G HN 0.253 nan 8.290 nan 0.000 0.536 30 H N 1.508 120.669 119.070 0.153 0.000 2.964 30 H HA 0.059 4.611 4.556 -0.007 0.000 0.328 30 H C -1.365 174.023 175.328 0.100 0.000 1.030 30 H CA -1.117 55.015 56.048 0.140 0.000 1.445 30 H CB 1.728 31.552 29.762 0.105 0.000 1.449 30 H HN -0.049 nan 8.280 nan 0.000 0.581 31 P HA -0.217 nan 4.420 nan 0.000 0.217 31 P C 1.011 178.334 177.300 0.039 0.000 1.162 31 P CA 1.640 64.692 63.100 -0.080 0.000 0.901 31 P CB 0.360 31.964 31.700 -0.161 0.000 0.793 32 D N -1.058 119.441 120.400 0.165 0.000 2.117 32 D HA -0.135 4.501 4.640 -0.007 0.000 0.197 32 D C 1.831 178.226 176.300 0.158 0.000 0.987 32 D CA 1.255 55.373 54.000 0.196 0.000 0.829 32 D CB -0.486 40.474 40.800 0.268 0.000 0.961 32 D HN 0.064 nan 8.370 nan 0.000 0.460 33 K N 0.371 120.898 120.400 0.211 0.000 2.288 33 K HA 0.090 4.406 4.320 -0.007 0.000 0.201 33 K C 2.006 178.646 176.600 0.066 0.000 1.048 33 K CA 0.150 56.499 56.287 0.105 0.000 0.956 33 K CB -0.168 32.374 32.500 0.071 0.000 0.746 33 K HN 0.206 nan 8.250 nan 0.000 0.461 34 I N -0.419 120.190 120.570 0.064 0.000 2.252 34 I HA -0.329 3.836 4.170 -0.007 0.000 0.245 34 I C 1.771 177.891 176.117 0.005 0.000 1.102 34 I CA 0.862 62.169 61.300 0.012 0.000 1.385 34 I CB -0.254 37.706 38.000 -0.067 0.000 1.064 34 I HN 0.154 nan 8.210 nan 0.000 0.414 35 C N 0.465 119.776 119.300 0.019 0.000 2.440 35 C HA -0.136 4.320 4.460 -0.007 0.000 0.278 35 C C 2.433 177.444 174.990 0.035 0.000 1.295 35 C CA 0.454 59.486 59.018 0.024 0.000 1.738 35 C CB -0.950 26.807 27.740 0.028 0.000 1.987 35 C HN 0.511 nan 8.230 nan 0.000 0.492 36 D N 0.418 120.846 120.400 0.047 0.000 2.117 36 D HA -0.132 4.504 4.640 -0.007 0.000 0.197 36 D C 2.307 178.644 176.300 0.062 0.000 0.987 36 D CA 1.313 55.350 54.000 0.061 0.000 0.829 36 D CB -0.406 40.441 40.800 0.079 0.000 0.961 36 D HN 0.625 nan 8.370 nan 0.000 0.460 37 Q N 0.056 119.884 119.800 0.047 0.000 2.046 37 Q HA -0.039 4.297 4.340 -0.007 0.000 0.200 37 Q C 2.546 178.569 176.000 0.040 0.000 0.975 37 Q CA 0.679 56.505 55.803 0.039 0.000 0.836 37 Q CB 0.062 28.819 28.738 0.030 0.000 0.896 37 Q HN 0.319 nan 8.270 nan 0.000 0.428 38 I N 0.489 121.080 120.570 0.034 0.000 2.208 38 I HA -0.283 3.883 4.170 -0.007 0.000 0.245 38 I C 2.226 178.379 176.117 0.061 0.000 1.097 38 I CA 0.925 62.251 61.300 0.043 0.000 1.363 38 I CB -0.221 37.798 38.000 0.033 0.000 1.051 38 I HN 0.109 nan 8.210 nan 0.000 0.413 39 S N 0.244 115.975 115.700 0.052 0.000 2.368 39 S HA -0.181 4.284 4.470 -0.007 0.000 0.225 39 S C 1.584 176.220 174.600 0.061 0.000 1.030 39 S CA 1.309 59.539 58.200 0.049 0.000 0.999 39 S CB -0.250 62.968 63.200 0.030 0.000 0.844 39 S HN 0.430 nan 8.310 nan 0.000 0.459 40 D N 1.284 121.728 120.400 0.073 0.000 2.277 40 D HA 0.147 4.783 4.640 -0.007 0.000 0.208 40 D C 1.995 178.367 176.300 0.119 0.000 0.962 40 D CA 0.779 54.841 54.000 0.104 0.000 0.865 40 D CB -0.243 40.638 40.800 0.135 0.000 0.939 40 D HN 0.368 nan 8.370 nan 0.000 0.510 41 A N 0.392 123.264 122.820 0.088 0.000 1.930 41 A HA -0.095 4.221 4.320 -0.007 0.000 0.217 41 A C 2.401 180.050 177.584 0.109 0.000 1.175 41 A CA 0.858 52.939 52.037 0.074 0.000 0.627 41 A CB -0.476 18.549 19.000 0.043 0.000 0.815 41 A HN 0.139 nan 8.150 nan 0.000 0.443 42 V N -0.218 119.778 119.914 0.138 0.000 2.548 42 V HA -0.171 3.945 4.120 -0.007 0.000 0.249 42 V C 2.418 178.650 176.094 0.229 0.000 1.055 42 V CA 1.665 64.092 62.300 0.212 0.000 1.065 42 V CB -0.634 31.335 31.823 0.244 0.000 0.681 42 V HN 0.584 nan 8.190 nan 0.000 0.462 43 L N 0.475 121.789 121.223 0.151 0.000 2.056 43 L HA -0.095 4.241 4.340 -0.007 0.000 0.207 43 L C 2.005 179.011 176.870 0.228 0.000 1.078 43 L CA 2.003 56.930 54.840 0.145 0.000 0.749 43 L CB -0.911 41.199 42.059 0.086 0.000 0.901 43 L HN 0.250 nan 8.230 nan 0.000 0.433 44 D N 0.224 120.751 120.400 0.211 0.000 2.097 44 D HA -0.140 4.496 4.640 -0.007 0.000 0.195 44 D C 2.227 178.606 176.300 0.132 0.000 0.989 44 D CA 1.659 55.764 54.000 0.176 0.000 0.827 44 D CB -0.362 40.506 40.800 0.114 0.000 0.966 44 D HN 0.462 nan 8.370 nan 0.000 0.456 45 A N 0.314 123.201 122.820 0.111 0.000 2.032 45 A HA -0.233 4.083 4.320 -0.007 0.000 0.221 45 A C 1.874 179.455 177.584 -0.005 0.000 1.165 45 A CA 1.477 53.533 52.037 0.032 0.000 0.645 45 A CB -0.670 18.326 19.000 -0.007 0.000 0.807 45 A HN 0.400 nan 8.150 nan 0.000 0.453 46 H N -1.960 117.132 119.070 0.037 0.000 2.451 46 H HA 0.069 4.621 4.556 -0.007 0.000 0.294 46 H C 1.747 177.115 175.328 0.068 0.000 1.028 46 H CA 1.011 57.086 56.048 0.045 0.000 1.349 46 H CB 0.069 29.870 29.762 0.066 0.000 1.444 46 H HN 0.364 nan 8.280 nan 0.000 0.538 47 L N 1.549 122.905 121.223 0.222 0.000 2.131 47 L HA -0.151 4.185 4.340 -0.007 0.000 0.210 47 L C 2.197 179.128 176.870 0.101 0.000 1.092 47 L CA 1.462 56.411 54.840 0.182 0.000 0.759 47 L CB -0.424 41.765 42.059 0.216 0.000 0.903 47 L HN 0.107 nan 8.230 nan 0.000 0.435 48 K N -0.919 119.522 120.400 0.067 0.000 2.209 48 K HA -0.145 4.171 4.320 -0.007 0.000 0.204 48 K C 1.702 178.309 176.600 0.010 0.000 1.048 48 K CA 1.142 57.444 56.287 0.025 0.000 0.940 48 K CB -0.046 32.456 32.500 0.005 0.000 0.729 48 K HN 0.488 nan 8.250 nan 0.000 0.451 49 Q N -0.497 119.306 119.800 0.007 0.000 2.280 49 Q HA 0.035 4.371 4.340 -0.007 0.000 0.228 49 Q C -0.540 175.473 176.000 0.022 0.000 0.857 49 Q CA 0.054 55.853 55.803 -0.006 0.000 0.939 49 Q CB 1.019 29.728 28.738 -0.048 0.000 1.114 49 Q HN 0.027 nan 8.270 nan 0.000 0.514 50 D N -0.290 120.145 120.400 0.058 0.000 2.474 50 D HA 0.143 4.779 4.640 -0.007 0.000 0.234 50 D C -2.477 173.900 176.300 0.128 0.000 1.323 50 D CA -1.571 52.480 54.000 0.085 0.000 0.915 50 D CB 1.296 42.154 40.800 0.097 0.000 1.487 50 D HN -0.234 nan 8.370 nan 0.000 0.524 51 P HA 0.034 nan 4.420 nan 0.000 0.234 51 P C 0.077 177.511 177.300 0.223 0.000 1.162 51 P CA 0.890 64.066 63.100 0.128 0.000 0.759 51 P CB 0.139 31.867 31.700 0.046 0.000 0.813 52 N N -1.389 117.437 118.700 0.210 0.000 2.187 52 N HA 0.210 4.946 4.740 -0.007 0.000 0.212 52 N C 0.114 175.729 175.510 0.175 0.000 1.152 52 N CA -0.310 52.891 53.050 0.252 0.000 0.872 52 N CB 0.200 38.782 38.487 0.158 0.000 1.025 52 N HN -0.017 nan 8.380 nan 0.000 0.514 53 A N 0.954 123.879 122.820 0.175 0.000 2.540 53 A HA 0.116 4.431 4.320 -0.007 0.000 0.239 53 A C 0.149 177.743 177.584 0.016 0.000 1.061 53 A CA 0.447 52.556 52.037 0.120 0.000 0.758 53 A CB 0.214 19.332 19.000 0.196 0.000 0.991 53 A HN 0.040 nan 8.150 nan 0.000 0.502 54 K N 1.885 122.261 120.400 -0.039 0.000 2.268 54 K HA 0.478 4.794 4.320 -0.007 0.000 0.276 54 K C -0.960 175.557 176.600 -0.138 0.000 1.080 54 K CA 0.053 56.270 56.287 -0.116 0.000 0.910 54 K CB 1.096 33.539 32.500 -0.094 0.000 1.163 54 K HN 0.369 nan 8.250 nan 0.000 0.465 55 V N 2.116 121.928 119.914 -0.170 0.000 2.417 55 V HA 0.755 4.870 4.120 -0.007 0.000 0.291 55 V C -0.400 175.601 176.094 -0.156 0.000 1.024 55 V CA -0.939 61.255 62.300 -0.176 0.000 0.861 55 V CB 1.595 33.317 31.823 -0.167 0.000 0.985 55 V HN 0.718 nan 8.190 nan 0.000 0.436 56 A N 4.318 127.060 122.820 -0.131 0.000 3.007 56 A HA 0.670 4.986 4.320 -0.007 0.000 0.314 56 A C -0.403 177.128 177.584 -0.089 0.000 1.153 56 A CA -0.334 51.638 52.037 -0.108 0.000 0.780 56 A CB 0.525 19.465 19.000 -0.100 0.000 1.258 56 A HN 1.183 nan 8.150 nan 0.000 0.460 57 C N 0.711 119.965 119.300 -0.077 0.000 2.971 57 C HA 1.021 5.477 4.460 -0.007 0.000 0.310 57 C C -0.738 174.228 174.990 -0.040 0.000 1.285 57 C CA -0.564 58.418 59.018 -0.059 0.000 1.593 57 C CB 1.421 29.130 27.740 -0.052 0.000 2.076 57 C HN 0.997 nan 8.230 nan 0.000 0.472 58 E N 0.587 120.768 120.200 -0.032 0.000 2.413 58 E HA 0.746 5.092 4.350 -0.007 0.000 0.277 58 E C -1.355 175.239 176.600 -0.010 0.000 0.958 58 E CA -0.425 55.964 56.400 -0.018 0.000 0.779 58 E CB 2.013 31.699 29.700 -0.023 0.000 1.278 58 E HN 0.698 nan 8.360 nan 0.000 0.456 59 T N 0.521 115.076 114.554 0.003 0.000 2.907 59 T HA 0.585 4.931 4.350 -0.007 0.000 0.292 59 T C -0.964 173.745 174.700 0.014 0.000 1.043 59 T CA -0.686 61.420 62.100 0.011 0.000 1.003 59 T CB 1.705 70.586 68.868 0.021 0.000 1.084 59 T HN 0.357 nan 8.240 nan 0.000 0.483 60 V N 1.585 121.512 119.914 0.021 0.000 2.686 60 V HA 0.687 4.803 4.120 -0.007 0.000 0.306 60 V C -0.237 175.887 176.094 0.050 0.000 1.065 60 V CA -0.933 61.382 62.300 0.026 0.000 0.894 60 V CB 1.548 33.379 31.823 0.014 0.000 1.004 60 V HN 1.285 nan 8.190 nan 0.000 0.424 61 C N 2.884 122.224 119.300 0.065 0.000 2.898 61 C HA 0.977 5.433 4.460 -0.007 0.000 0.304 61 C C -0.828 174.224 174.990 0.104 0.000 1.237 61 C CA -1.062 58.033 59.018 0.128 0.000 1.529 61 C CB 1.592 29.444 27.740 0.187 0.000 2.021 61 C HN 1.042 nan 8.230 nan 0.000 0.474 62 K N 1.944 122.401 120.400 0.096 0.000 2.664 62 K HA 0.358 4.674 4.320 -0.007 0.000 0.298 62 K C -0.573 175.966 176.600 -0.101 0.000 1.152 62 K CA 0.163 56.456 56.287 0.009 0.000 1.038 62 K CB 0.716 33.211 32.500 -0.009 0.000 1.342 62 K HN 1.194 nan 8.250 nan 0.000 0.496 63 T N 1.960 116.401 114.554 -0.189 0.000 2.648 63 T HA -0.160 4.186 4.350 -0.007 0.000 0.488 63 T C 0.756 175.104 174.700 -0.587 0.000 0.793 63 T CA 1.269 63.135 62.100 -0.390 0.000 2.554 63 T CB -1.300 67.440 68.868 -0.214 0.000 1.654 63 T HN 1.257 nan 8.240 nan 0.000 0.499 64 G N 2.080 110.103 108.800 -1.296 0.000 2.323 64 G HA2 -0.219 3.737 3.960 -0.007 0.000 0.292 64 G HA3 -0.219 3.737 3.960 -0.007 0.000 0.292 64 G C -0.084 174.602 174.900 -0.357 0.000 1.040 64 G CA 0.528 45.072 45.100 -0.927 0.000 0.942 64 G HN 1.062 nan 8.290 nan 0.000 0.506 65 M N 0.082 119.562 119.600 -0.200 0.000 2.215 65 M HA 0.441 4.917 4.480 -0.007 0.000 0.251 65 M C -1.216 175.163 176.300 0.131 0.000 0.987 65 M CA -0.510 54.787 55.300 -0.005 0.000 1.025 65 M CB 1.908 34.482 32.600 -0.043 0.000 2.064 65 M HN -0.026 nan 8.290 nan 0.000 0.473 66 V N 5.475 125.486 119.914 0.162 0.000 2.448 66 V HA 0.537 4.653 4.120 -0.007 0.000 0.295 66 V C -0.664 175.479 176.094 0.082 0.000 1.025 66 V CA -0.627 61.765 62.300 0.153 0.000 0.859 66 V CB 2.035 33.963 31.823 0.175 0.000 0.988 66 V HN 0.784 nan 8.190 nan 0.000 0.431 67 L N 5.739 126.994 121.223 0.055 0.000 2.298 67 L HA 0.582 4.917 4.340 -0.007 0.000 0.284 67 L C -0.835 176.041 176.870 0.011 0.000 1.013 67 L CA -0.526 54.328 54.840 0.024 0.000 0.824 67 L CB 1.388 43.454 42.059 0.012 0.000 1.221 67 L HN 0.556 nan 8.230 nan 0.000 0.418 68 L N 5.108 126.327 121.223 -0.007 0.000 2.265 68 L HA 0.446 4.781 4.340 -0.007 0.000 0.289 68 L C -0.839 175.991 176.870 -0.066 0.000 1.033 68 L CA -0.274 54.548 54.840 -0.031 0.000 0.814 68 L CB 1.067 43.099 42.059 -0.043 0.000 1.203 68 L HN 0.737 nan 8.230 nan 0.000 0.423 69 C N 2.971 122.237 119.300 -0.057 0.000 2.595 69 C HA 1.012 5.468 4.460 -0.007 0.000 0.338 69 C C 0.516 175.461 174.990 -0.076 0.000 1.219 69 C CA -0.348 58.631 59.018 -0.065 0.000 1.811 69 C CB 1.234 28.948 27.740 -0.044 0.000 2.313 69 C HN 1.025 nan 8.230 nan 0.000 0.499 70 G N 0.988 109.741 108.800 -0.078 0.000 2.333 70 G HA2 0.350 4.306 3.960 -0.007 0.000 0.330 70 G HA3 0.350 4.306 3.960 -0.007 0.000 0.330 70 G C -2.074 172.777 174.900 -0.082 0.000 1.465 70 G CA -0.461 44.591 45.100 -0.079 0.000 0.996 70 G HN 0.602 nan 8.290 nan 0.000 0.655 71 E N 0.350 120.505 120.200 -0.076 0.000 2.220 71 E HA 0.509 4.855 4.350 -0.007 0.000 0.256 71 E C -0.395 176.158 176.600 -0.078 0.000 0.881 71 E CA -0.582 55.778 56.400 -0.067 0.000 0.766 71 E CB 1.257 30.923 29.700 -0.057 0.000 1.187 71 E HN 0.826 nan 8.360 nan 0.000 0.419 72 I N 0.256 120.782 120.570 -0.073 0.000 2.468 72 I HA 0.444 4.610 4.170 -0.007 0.000 0.285 72 I C -0.403 175.690 176.117 -0.041 0.000 1.039 72 I CA -0.694 60.547 61.300 -0.098 0.000 1.074 72 I CB 1.987 39.863 38.000 -0.206 0.000 1.228 72 I HN -0.027 nan 8.210 nan 0.000 0.436 73 T N 4.839 119.371 114.554 -0.036 0.000 2.794 73 T HA 0.418 4.764 4.350 -0.007 0.000 0.304 73 T C -0.031 174.690 174.700 0.035 0.000 0.973 73 T CA -0.052 62.051 62.100 0.005 0.000 0.972 73 T CB 0.455 69.318 68.868 -0.008 0.000 0.952 73 T HN 0.756 nan 8.240 nan 0.000 0.509 74 S N 2.923 118.681 115.700 0.095 0.000 2.671 74 S HA 0.727 5.193 4.470 -0.007 0.000 0.277 74 S C -1.103 173.578 174.600 0.136 0.000 1.165 74 S CA -0.867 57.427 58.200 0.158 0.000 0.822 74 S CB 1.606 65.021 63.200 0.359 0.000 1.150 74 S HN 0.670 nan 8.310 nan 0.000 0.479 75 M N 2.691 122.360 119.600 0.116 0.000 2.693 75 M HA 0.665 5.141 4.480 -0.007 0.000 0.224 75 M C -1.035 175.286 176.300 0.036 0.000 1.149 75 M CA -0.056 55.285 55.300 0.068 0.000 0.622 75 M CB 0.603 33.234 32.600 0.052 0.000 1.443 75 M HN 0.743 nan 8.290 nan 0.000 0.431 76 A N 1.996 124.819 122.820 0.005 0.000 2.520 76 A HA 0.777 5.093 4.320 -0.007 0.000 0.298 76 A C -1.230 176.270 177.584 -0.140 0.000 1.051 76 A CA -0.702 51.284 52.037 -0.085 0.000 0.690 76 A CB 1.537 20.446 19.000 -0.151 0.000 1.281 76 A HN 0.628 nan 8.150 nan 0.000 0.402 77 M N 2.304 121.827 119.600 -0.129 0.000 2.094 77 M HA 0.387 4.863 4.480 -0.007 0.000 0.348 77 M C -1.164 175.009 176.300 -0.211 0.000 1.267 77 M CA 0.157 55.380 55.300 -0.127 0.000 1.125 77 M CB 0.157 32.715 32.600 -0.070 0.000 1.527 77 M HN 0.538 nan 8.290 nan 0.000 0.447 78 I N 2.350 122.734 120.570 -0.311 0.000 2.474 78 I HA 0.223 4.389 4.170 -0.007 0.000 0.294 78 I C -0.102 175.757 176.117 -0.430 0.000 1.005 78 I CA -0.355 60.675 61.300 -0.450 0.000 1.113 78 I CB 1.850 39.398 38.000 -0.754 0.000 1.289 78 I HN 0.432 nan 8.210 nan 0.000 0.436 79 D N 5.051 125.280 120.400 -0.285 0.000 2.479 79 D HA 0.122 4.758 4.640 -0.007 0.000 0.218 79 D C 0.654 176.886 176.300 -0.113 0.000 1.131 79 D CA -0.095 53.824 54.000 -0.135 0.000 0.916 79 D CB 0.329 41.098 40.800 -0.051 0.000 1.022 79 D HN 0.358 nan 8.370 nan 0.000 0.515 80 Y N 1.423 121.751 120.300 0.046 0.000 2.256 80 Y HA -0.219 4.327 4.550 -0.007 0.000 0.288 80 Y C 2.419 178.354 175.900 0.059 0.000 1.155 80 Y CA 0.984 59.119 58.100 0.059 0.000 1.203 80 Y CB -0.045 38.454 38.460 0.064 0.000 0.980 80 Y HN 0.392 nan 8.280 nan 0.000 0.530 81 Q N 0.051 119.968 119.800 0.195 0.000 2.084 81 Q HA -0.212 4.124 4.340 -0.007 0.000 0.202 81 Q C 2.407 178.482 176.000 0.125 0.000 0.978 81 Q CA 1.443 57.334 55.803 0.146 0.000 0.844 81 Q CB -0.423 28.385 28.738 0.116 0.000 0.898 81 Q HN 0.508 nan 8.270 nan 0.000 0.426 82 R N 0.564 121.118 120.500 0.089 0.000 2.066 82 R HA -0.117 4.219 4.340 -0.007 0.000 0.232 82 R C 2.356 178.693 176.300 0.061 0.000 1.131 82 R CA 1.529 57.671 56.100 0.070 0.000 0.955 82 R CB -0.142 30.177 30.300 0.031 0.000 0.851 82 R HN 0.254 nan 8.270 nan 0.000 0.432 83 V N -1.756 118.187 119.914 0.047 0.000 2.626 83 V HA -0.079 4.037 4.120 -0.007 0.000 0.252 83 V C 1.897 178.036 176.094 0.074 0.000 1.067 83 V CA 1.404 63.731 62.300 0.045 0.000 1.081 83 V CB -0.127 31.718 31.823 0.036 0.000 0.686 83 V HN 0.106 nan 8.190 nan 0.000 0.468 84 V N 0.688 120.668 119.914 0.110 0.000 2.379 84 V HA -0.051 4.065 4.120 -0.007 0.000 0.243 84 V C 2.918 179.076 176.094 0.106 0.000 1.035 84 V CA 2.203 64.568 62.300 0.108 0.000 1.035 84 V CB -0.722 31.178 31.823 0.129 0.000 0.673 84 V HN 0.438 nan 8.190 nan 0.000 0.457 85 R N 0.117 120.705 120.500 0.147 0.000 2.092 85 R HA -0.142 4.194 4.340 -0.007 0.000 0.231 85 R C 1.994 178.365 176.300 0.119 0.000 1.119 85 R CA 1.604 57.838 56.100 0.223 0.000 0.970 85 R CB -0.375 30.111 30.300 0.310 0.000 0.864 85 R HN 0.474 nan 8.270 nan 0.000 0.440 86 D N -0.302 120.126 120.400 0.047 0.000 2.144 86 D HA -0.090 4.546 4.640 -0.007 0.000 0.200 86 D C 1.706 177.977 176.300 -0.049 0.000 0.978 86 D CA 1.366 55.335 54.000 -0.051 0.000 0.833 86 D CB -0.204 40.583 40.800 -0.022 0.000 0.961 86 D HN 0.139 nan 8.370 nan 0.000 0.470 87 T N 0.621 115.174 114.554 -0.001 0.000 2.821 87 T HA -0.024 4.322 4.350 -0.007 0.000 0.267 87 T C 2.162 176.887 174.700 0.043 0.000 1.046 87 T CA 0.491 62.600 62.100 0.015 0.000 1.139 87 T CB -0.048 68.828 68.868 0.013 0.000 0.871 87 T HN 0.177 nan 8.240 nan 0.000 0.454 88 I N 0.790 121.377 120.570 0.028 0.000 2.353 88 I HA -0.094 4.071 4.170 -0.007 0.000 0.248 88 I C 2.581 178.733 176.117 0.058 0.000 1.119 88 I CA 1.059 62.393 61.300 0.057 0.000 1.417 88 I CB -0.278 37.766 38.000 0.074 0.000 1.078 88 I HN 0.169 nan 8.210 nan 0.000 0.421 89 K N 0.713 121.015 120.400 -0.164 0.000 2.025 89 K HA -0.277 4.039 4.320 -0.007 0.000 0.207 89 K C 2.298 178.776 176.600 -0.205 0.000 1.049 89 K CA 1.745 57.749 56.287 -0.470 0.000 0.933 89 K CB -0.220 31.613 32.500 -1.111 0.000 0.714 89 K HN 0.300 nan 8.250 nan 0.000 0.438 90 H N 0.671 119.626 119.070 -0.192 0.000 2.352 90 H HA -0.090 4.461 4.556 -0.007 0.000 0.299 90 H C 1.791 177.065 175.328 -0.090 0.000 1.097 90 H CA 2.304 58.281 56.048 -0.118 0.000 1.311 90 H CB -0.113 29.604 29.762 -0.076 0.000 1.377 90 H HN 0.225 nan 8.280 nan 0.000 0.504 91 I N -0.762 119.799 120.570 -0.016 0.000 2.454 91 I HA -0.101 4.065 4.170 -0.007 0.000 0.254 91 I C 1.742 177.704 176.117 -0.259 0.000 1.156 91 I CA 1.272 62.523 61.300 -0.081 0.000 1.433 91 I CB -0.058 37.981 38.000 0.064 0.000 1.082 91 I HN 0.686 nan 8.210 nan 0.000 0.432 92 G N -0.403 108.251 108.800 -0.243 0.000 2.159 92 G HA2 -0.228 3.728 3.960 -0.007 0.000 0.170 92 G HA3 -0.228 3.728 3.960 -0.007 0.000 0.170 92 G C -0.225 174.498 174.900 -0.294 0.000 1.007 92 G CA -0.729 44.197 45.100 -0.290 0.000 0.672 92 G HN 0.204 nan 8.290 nan 0.000 0.507 93 Y N 2.275 122.615 120.300 0.067 0.000 2.804 93 Y HA 0.452 4.998 4.550 -0.007 0.000 0.330 93 Y C 1.017 177.112 175.900 0.325 0.000 1.092 93 Y CA -0.524 57.681 58.100 0.175 0.000 1.315 93 Y CB 0.822 39.394 38.460 0.187 0.000 1.188 93 Y HN 0.303 nan 8.280 nan 0.000 0.512 94 D N -2.553 118.085 120.400 0.395 0.000 2.473 94 D HA 0.066 4.702 4.640 -0.007 0.000 0.242 94 D C -0.146 176.305 176.300 0.250 0.000 1.106 94 D CA 0.179 54.455 54.000 0.459 0.000 0.854 94 D CB 0.357 41.398 40.800 0.401 0.000 1.192 94 D HN 0.138 nan 8.370 nan 0.000 0.503 95 D N 0.194 120.718 120.400 0.208 0.000 2.268 95 D HA 0.273 4.908 4.640 -0.007 0.000 0.249 95 D C 0.831 177.217 176.300 0.144 0.000 1.008 95 D CA -0.367 53.716 54.000 0.139 0.000 0.939 95 D CB 2.284 43.150 40.800 0.110 0.000 1.170 95 D HN -0.143 nan 8.370 nan 0.000 0.468 96 S N 0.791 116.543 115.700 0.088 0.000 2.344 96 S HA -0.173 4.293 4.470 -0.007 0.000 0.217 96 S C 1.903 176.547 174.600 0.074 0.000 1.033 96 S CA 1.327 59.565 58.200 0.063 0.000 1.017 96 S CB -0.264 62.954 63.200 0.030 0.000 0.941 96 S HN 0.653 nan 8.310 nan 0.000 0.430 97 A N 1.536 124.400 122.820 0.074 0.000 2.131 97 A HA -0.132 4.184 4.320 -0.007 0.000 0.220 97 A C 1.857 179.506 177.584 0.108 0.000 1.158 97 A CA 1.340 53.422 52.037 0.074 0.000 0.665 97 A CB -0.520 18.520 19.000 0.067 0.000 0.795 97 A HN 0.505 nan 8.150 nan 0.000 0.460 98 K N -1.477 119.020 120.400 0.162 0.000 2.504 98 K HA 0.145 4.461 4.320 -0.007 0.000 0.195 98 K C 1.165 177.951 176.600 0.309 0.000 1.036 98 K CA 0.496 56.933 56.287 0.251 0.000 0.984 98 K CB -0.167 32.531 32.500 0.330 0.000 0.788 98 K HN 0.695 nan 8.250 nan 0.000 0.488 99 G N 0.659 109.562 108.800 0.172 0.000 2.157 99 G HA2 -0.252 3.704 3.960 -0.007 0.000 0.239 99 G HA3 -0.252 3.704 3.960 -0.007 0.000 0.239 99 G C -0.208 174.658 174.900 -0.056 0.000 0.982 99 G CA -0.419 44.715 45.100 0.057 0.000 0.650 99 G HN 0.228 nan 8.290 nan 0.000 0.527 100 F N -0.167 119.750 119.950 -0.055 0.000 2.680 100 F HA 0.503 5.026 4.527 -0.007 0.000 0.315 100 F C -1.849 174.020 175.800 0.115 0.000 1.099 100 F CA -1.127 56.800 58.000 -0.120 0.000 1.033 100 F CB 2.048 40.679 39.000 -0.615 0.000 1.285 100 F HN -0.015 nan 8.300 nan 0.000 0.457 101 D N 3.516 124.138 120.400 0.371 0.000 2.479 101 D HA 0.208 4.844 4.640 -0.007 0.000 0.246 101 D C 0.611 177.067 176.300 0.260 0.000 1.336 101 D CA -0.496 53.676 54.000 0.285 0.000 0.967 101 D CB 0.686 41.539 40.800 0.089 0.000 1.275 101 D HN 0.259 nan 8.370 nan 0.000 0.577 102 F N 3.359 123.447 119.950 0.230 0.000 2.287 102 F HA -0.074 4.449 4.527 -0.006 0.000 0.301 102 F C 1.324 177.201 175.800 0.128 0.000 1.069 102 F CA 1.006 59.111 58.000 0.176 0.000 1.372 102 F CB -0.421 38.661 39.000 0.136 0.000 1.056 102 F HN 0.172 nan 8.300 nan 0.000 0.523 103 K N 0.088 120.089 120.400 -0.665 0.000 2.305 103 K HA 0.044 4.360 4.320 -0.007 0.000 0.199 103 K C 1.760 178.250 176.600 -0.184 0.000 1.047 103 K CA 1.356 57.339 56.287 -0.507 0.000 0.976 103 K CB -0.190 31.938 32.500 -0.620 0.000 0.765 103 K HN 0.548 nan 8.250 nan 0.000 0.474 104 T N -2.041 112.447 114.554 -0.109 0.000 2.959 104 T HA 0.067 4.413 4.350 -0.007 0.000 0.254 104 T C 1.304 175.994 174.700 -0.017 0.000 1.003 104 T CA -0.405 61.663 62.100 -0.054 0.000 0.950 104 T CB -0.819 68.014 68.868 -0.058 0.000 1.090 104 T HN 0.276 nan 8.240 nan 0.000 0.503 105 C N 2.548 121.869 119.300 0.034 0.000 2.703 105 C HA 0.504 4.960 4.460 -0.007 0.000 0.411 105 C C 0.387 175.413 174.990 0.060 0.000 1.290 105 C CA -1.362 57.682 59.018 0.043 0.000 2.054 105 C CB -1.436 26.430 27.740 0.210 0.000 2.732 105 C HN 0.452 nan 8.230 nan 0.000 0.650 106 N N 0.952 119.669 118.700 0.028 0.000 2.411 106 N HA 0.434 5.169 4.740 -0.007 0.000 0.259 106 N C -0.714 174.841 175.510 0.075 0.000 1.103 106 N CA -0.144 52.927 53.050 0.035 0.000 0.954 106 N CB 0.998 39.487 38.487 0.003 0.000 1.085 106 N HN 0.642 nan 8.380 nan 0.000 0.485 107 V N 4.650 124.611 119.914 0.079 0.000 2.257 107 V HA 0.200 4.315 4.120 -0.007 0.000 0.269 107 V C -0.141 175.989 176.094 0.060 0.000 1.040 107 V CA -0.585 61.768 62.300 0.089 0.000 0.813 107 V CB -0.048 31.841 31.823 0.110 0.000 1.065 107 V HN 0.546 nan 8.190 nan 0.000 0.457 108 L N 5.134 126.383 121.223 0.043 0.000 2.283 108 L HA 0.440 4.775 4.340 -0.007 0.000 0.287 108 L C -0.232 176.641 176.870 0.004 0.000 1.073 108 L CA -0.419 54.433 54.840 0.020 0.000 0.822 108 L CB 1.118 43.184 42.059 0.011 0.000 1.186 108 L HN 0.291 nan 8.230 nan 0.000 0.436 109 V N 3.363 123.272 119.914 -0.008 0.000 2.334 109 V HA 0.303 4.419 4.120 -0.007 0.000 0.267 109 V C 0.870 176.917 176.094 -0.079 0.000 1.040 109 V CA -0.134 62.130 62.300 -0.060 0.000 0.866 109 V CB 1.175 32.954 31.823 -0.074 0.000 1.019 109 V HN 0.885 nan 8.190 nan 0.000 0.468 110 A N 5.934 128.702 122.820 -0.088 0.000 2.713 110 A HA 0.395 4.711 4.320 -0.007 0.000 0.296 110 A C 0.225 177.745 177.584 -0.107 0.000 1.255 110 A CA -0.203 51.788 52.037 -0.077 0.000 0.955 110 A CB 0.009 18.979 19.000 -0.052 0.000 1.149 110 A HN 0.610 nan 8.150 nan 0.000 0.538 111 L N 1.012 122.128 121.223 -0.177 0.000 2.380 111 L HA 0.317 4.653 4.340 -0.007 0.000 0.273 111 L C -0.699 176.079 176.870 -0.153 0.000 1.138 111 L CA 0.568 55.272 54.840 -0.226 0.000 0.832 111 L CB 0.749 42.510 42.059 -0.497 0.000 1.124 111 L HN 0.305 nan 8.230 nan 0.000 0.454 112 E N 5.491 125.630 120.200 -0.102 0.000 2.113 112 E HA 0.243 4.589 4.350 -0.007 0.000 0.273 112 E C -0.863 175.723 176.600 -0.024 0.000 0.924 112 E CA -0.295 56.075 56.400 -0.051 0.000 0.764 112 E CB 1.902 31.578 29.700 -0.040 0.000 1.104 112 E HN 0.492 nan 8.360 nan 0.000 0.406 113 Q N 3.026 122.838 119.800 0.020 0.000 2.327 113 Q HA 0.214 4.550 4.340 -0.007 0.000 0.270 113 Q C -0.550 175.488 176.000 0.063 0.000 1.022 113 Q CA -0.448 55.397 55.803 0.070 0.000 0.773 113 Q CB 1.220 30.064 28.738 0.177 0.000 1.251 113 Q HN 0.367 nan 8.270 nan 0.000 0.457 114 Q N 0.647 120.475 119.800 0.047 0.000 2.442 114 Q HA 0.289 4.625 4.340 -0.007 0.000 0.175 114 Q C 0.399 176.432 176.000 0.055 0.000 1.096 114 Q CA 0.293 56.120 55.803 0.039 0.000 1.009 114 Q CB 0.446 29.197 28.738 0.022 0.000 2.678 114 Q HN 0.665 nan 8.270 nan 0.000 0.509 115 S N -1.785 113.941 115.700 0.044 0.000 3.330 115 S HA 0.282 4.748 4.470 -0.007 0.000 0.259 115 S C -2.366 172.259 174.600 0.041 0.000 1.095 115 S CA -0.253 57.975 58.200 0.048 0.000 0.841 115 S CB -0.215 63.009 63.200 0.040 0.000 0.890 115 S HN 0.487 nan 8.310 nan 0.000 0.446 130 D N 0.979 121.411 120.400 0.053 0.000 2.894 130 D HA 0.212 4.847 4.640 -0.007 0.000 0.273 130 D C 1.206 177.534 176.300 0.046 0.000 1.328 130 D CA 0.109 54.140 54.000 0.053 0.000 0.845 130 D CB 0.903 41.730 40.800 0.045 0.000 1.072 130 D HN 0.050 nan 8.370 nan 0.000 0.484 131 V N 0.617 120.559 119.914 0.047 0.000 2.221 131 V HA 0.057 4.173 4.120 -0.007 0.000 0.244 131 V C 1.359 177.470 176.094 0.029 0.000 1.043 131 V CA 1.500 63.822 62.300 0.036 0.000 0.996 131 V CB -0.968 30.876 31.823 0.035 0.000 0.636 131 V HN 0.561 nan 8.190 nan 0.000 0.454 132 G N -1.016 107.802 108.800 0.029 0.000 2.944 132 G HA2 0.451 4.407 3.960 -0.007 0.000 0.471 132 G HA3 0.451 4.407 3.960 -0.007 0.000 0.471 132 G C -0.557 174.343 174.900 0.000 0.000 1.388 132 G CA -0.542 44.574 45.100 0.027 0.000 1.087 132 G HN 1.046 nan 8.290 nan 0.000 0.596 133 A N 1.204 124.024 122.820 0.001 0.000 2.566 133 A HA 0.601 4.917 4.320 -0.007 0.000 0.245 133 A C 1.337 178.886 177.584 -0.059 0.000 1.056 133 A CA 1.096 53.087 52.037 -0.076 0.000 0.757 133 A CB 0.421 19.373 19.000 -0.079 0.000 0.979 133 A HN 2.217 nan 8.150 nan 0.000 0.508 134 G N 2.395 111.139 108.800 -0.093 0.000 2.390 134 G HA2 0.486 4.442 3.960 -0.007 0.000 0.270 134 G HA3 0.486 4.442 3.960 -0.007 0.000 0.270 134 G C -0.618 174.242 174.900 -0.067 0.000 1.211 134 G CA 0.025 45.083 45.100 -0.070 0.000 0.842 134 G HN 0.976 nan 8.290 nan 0.000 0.519 135 D N 0.545 120.922 120.400 -0.039 0.000 7.535 135 D HA -0.136 4.500 4.640 -0.007 0.000 0.259 135 D C 0.182 176.478 176.300 -0.007 0.000 2.071 135 D CA 0.623 54.608 54.000 -0.026 0.000 1.897 135 D CB 0.112 40.891 40.800 -0.035 0.000 0.821 135 D HN 0.439 nan 8.370 nan 0.000 0.521 136 Q N 0.465 120.271 119.800 0.011 0.000 2.658 136 Q HA 0.233 4.569 4.340 -0.007 0.000 0.367 136 Q C 0.827 176.846 176.000 0.032 0.000 1.107 136 Q CA 1.532 57.353 55.803 0.030 0.000 1.128 136 Q CB 0.513 29.264 28.738 0.021 0.000 1.099 136 Q HN 0.650 nan 8.270 nan 0.000 0.418 137 G N 1.089 109.928 108.800 0.065 0.000 2.684 137 G HA2 0.586 4.542 3.960 -0.007 0.000 0.290 137 G HA3 0.586 4.542 3.960 -0.007 0.000 0.290 137 G C -1.933 173.001 174.900 0.056 0.000 1.425 137 G CA -0.621 44.514 45.100 0.057 0.000 0.822 137 G HN 0.429 nan 8.290 nan 0.000 0.482 138 L N 0.248 121.466 121.223 -0.008 0.000 2.620 138 L HA 0.764 5.100 4.340 -0.007 0.000 0.261 138 L C -1.135 175.570 176.870 -0.274 0.000 0.978 138 L CA -0.505 54.245 54.840 -0.150 0.000 0.897 138 L CB 1.554 43.500 42.059 -0.189 0.000 1.207 138 L HN 0.478 nan 8.230 nan 0.000 0.425 139 M N 4.263 123.735 119.600 -0.215 0.000 2.423 139 M HA 0.618 5.094 4.480 -0.007 0.000 0.335 139 M C -0.884 175.218 176.300 -0.329 0.000 1.177 139 M CA 0.150 55.352 55.300 -0.164 0.000 1.038 139 M CB 1.438 34.069 32.600 0.051 0.000 1.641 139 M HN 0.330 nan 8.290 nan 0.000 0.455 140 F N -0.212 119.801 119.950 0.104 0.000 2.538 140 F HA 0.846 5.368 4.527 -0.007 0.000 0.325 140 F C 0.656 176.532 175.800 0.127 0.000 1.066 140 F CA -0.884 57.184 58.000 0.113 0.000 0.946 140 F CB 2.049 41.122 39.000 0.121 0.000 1.199 140 F HN 0.557 nan 8.300 nan 0.000 0.473 141 G N 0.772 109.754 108.800 0.303 0.000 2.638 141 G HA2 0.545 4.501 3.960 -0.007 0.000 0.302 141 G HA3 0.545 4.501 3.960 -0.007 0.000 0.302 141 G C -2.646 172.290 174.900 0.060 0.000 1.365 141 G CA -0.614 44.577 45.100 0.151 0.000 0.987 141 G HN 0.536 nan 8.290 nan 0.000 0.495 142 Y N 0.638 120.726 120.300 -0.353 0.000 2.534 142 Y HA 0.739 5.285 4.550 -0.006 0.000 0.345 142 Y C -0.639 175.098 175.900 -0.272 0.000 1.031 142 Y CA -0.516 57.296 58.100 -0.481 0.000 1.022 142 Y CB 2.402 40.272 38.460 -0.984 0.000 1.292 142 Y HN 1.093 nan 8.280 nan 0.000 0.459 143 A N 2.853 125.101 122.820 -0.954 0.000 2.577 143 A HA 0.659 4.975 4.320 -0.007 0.000 0.297 143 A C -1.452 175.681 177.584 -0.751 0.000 1.060 143 A CA -0.179 51.506 52.037 -0.587 0.000 0.697 143 A CB 1.672 20.531 19.000 -0.235 0.000 1.281 143 A HN 0.821 nan 8.150 nan 0.000 0.402 144 T N -0.046 114.242 114.554 -0.443 0.000 2.956 144 T HA 0.496 4.842 4.350 -0.007 0.000 0.312 144 T C -0.581 174.031 174.700 -0.147 0.000 1.151 144 T CA 0.210 62.119 62.100 -0.317 0.000 1.024 144 T CB 1.353 70.011 68.868 -0.351 0.000 1.140 144 T HN 0.863 nan 8.240 nan 0.000 0.473 145 D N 2.250 122.598 120.400 -0.087 0.000 2.324 145 D HA -0.034 4.602 4.640 -0.007 0.000 0.235 145 D C 1.234 177.528 176.300 -0.008 0.000 1.095 145 D CA 0.068 54.049 54.000 -0.032 0.000 0.871 145 D CB -0.058 40.736 40.800 -0.009 0.000 0.906 145 D HN 0.892 nan 8.370 nan 0.000 0.522 146 E N 0.395 120.580 120.200 -0.025 0.000 2.409 146 E HA -0.098 4.248 4.350 -0.007 0.000 0.198 146 E C 0.056 176.668 176.600 0.020 0.000 1.024 146 E CA 0.657 57.060 56.400 0.006 0.000 0.861 146 E CB -0.379 29.318 29.700 -0.005 0.000 0.788 146 E HN 0.321 nan 8.360 nan 0.000 0.521 147 T N -2.086 112.477 114.554 0.015 0.000 2.868 147 T HA 0.177 4.523 4.350 -0.007 0.000 0.306 147 T C 0.553 175.278 174.700 0.042 0.000 1.224 147 T CA -0.517 61.606 62.100 0.039 0.000 1.012 147 T CB 1.800 70.690 68.868 0.038 0.000 1.221 147 T HN 0.150 nan 8.240 nan 0.000 0.499 148 E N 0.526 120.757 120.200 0.051 0.000 2.265 148 E HA -0.172 4.174 4.350 -0.007 0.000 0.196 148 E C 1.077 177.709 176.600 0.054 0.000 0.996 148 E CA 1.224 57.652 56.400 0.046 0.000 0.832 148 E CB -0.281 29.444 29.700 0.041 0.000 0.756 148 E HN 0.745 nan 8.360 nan 0.000 0.491 149 E N -0.168 120.073 120.200 0.068 0.000 2.358 149 E HA 0.041 4.387 4.350 -0.007 0.000 0.195 149 E C 0.252 176.917 176.600 0.108 0.000 1.010 149 E CA 0.739 57.196 56.400 0.094 0.000 0.856 149 E CB -0.094 29.679 29.700 0.122 0.000 0.795 149 E HN 0.348 nan 8.360 nan 0.000 0.504 150 C N 0.470 119.813 119.300 0.072 0.000 4.549 150 C HA -0.156 4.300 4.460 -0.007 0.000 0.290 150 C C -0.173 174.855 174.990 0.063 0.000 1.328 150 C CA 0.009 59.051 59.018 0.039 0.000 2.002 150 C CB -2.062 25.704 27.740 0.044 0.000 1.238 150 C HN 0.353 nan 8.230 nan 0.000 0.780 151 M N -0.844 118.814 119.600 0.098 0.000 2.572 151 M HA 0.453 4.929 4.480 -0.007 0.000 0.299 151 M C -2.501 173.828 176.300 0.048 0.000 1.205 151 M CA -2.400 53.003 55.300 0.172 0.000 0.876 151 M CB 1.420 34.188 32.600 0.281 0.000 1.728 151 M HN -0.289 nan 8.290 nan 0.000 0.458 152 P HA -0.025 nan 4.420 nan 0.000 0.264 152 P C 0.868 178.131 177.300 -0.062 0.000 1.183 152 P CA -0.045 62.897 63.100 -0.264 0.000 0.763 152 P CB 0.391 31.883 31.700 -0.346 0.000 0.807 153 L N 4.530 125.713 121.223 -0.066 0.000 2.042 153 L HA -0.191 4.145 4.340 -0.007 0.000 0.210 153 L C 2.305 179.192 176.870 0.029 0.000 1.076 153 L CA 2.421 57.235 54.840 -0.043 0.000 0.749 153 L CB -1.557 40.391 42.059 -0.185 0.000 0.893 153 L HN 0.381 nan 8.230 nan 0.000 0.432 154 T N -1.245 113.396 114.554 0.145 0.000 2.665 154 T HA -0.241 4.105 4.350 -0.007 0.000 0.268 154 T C 1.862 176.648 174.700 0.143 0.000 1.035 154 T CA 2.014 64.239 62.100 0.208 0.000 1.151 154 T CB -0.361 68.766 68.868 0.431 0.000 0.862 154 T HN 0.342 nan 8.240 nan 0.000 0.438 155 I N 0.513 121.166 120.570 0.138 0.000 2.500 155 I HA 0.088 4.254 4.170 -0.007 0.000 0.252 155 I C 2.230 178.333 176.117 -0.024 0.000 1.142 155 I CA 0.731 62.046 61.300 0.024 0.000 1.451 155 I CB -0.261 37.796 38.000 0.095 0.000 1.093 155 I HN 0.112 nan 8.210 nan 0.000 0.430 156 V N 0.233 120.204 119.914 0.096 0.000 2.295 156 V HA -0.253 3.863 4.120 -0.007 0.000 0.246 156 V C 2.460 178.631 176.094 0.127 0.000 1.049 156 V CA 1.577 63.969 62.300 0.153 0.000 1.024 156 V CB -0.681 31.216 31.823 0.125 0.000 0.648 156 V HN 0.329 nan 8.190 nan 0.000 0.447 157 L N 0.363 121.634 121.223 0.080 0.000 2.046 157 L HA -0.090 4.245 4.340 -0.007 0.000 0.208 157 L C 2.599 179.524 176.870 0.093 0.000 1.077 157 L CA 2.215 57.102 54.840 0.078 0.000 0.747 157 L CB -1.357 40.733 42.059 0.050 0.000 0.896 157 L HN 0.295 nan 8.230 nan 0.000 0.432 158 A N -1.497 121.360 122.820 0.063 0.000 1.908 158 A HA -0.263 4.053 4.320 -0.007 0.000 0.218 158 A C 2.191 179.853 177.584 0.130 0.000 1.181 158 A CA 1.946 54.017 52.037 0.057 0.000 0.627 158 A CB -0.866 18.122 19.000 -0.019 0.000 0.818 158 A HN 0.586 nan 8.150 nan 0.000 0.445 159 H N -0.776 118.392 119.070 0.163 0.000 2.307 159 H HA -0.009 4.543 4.556 -0.007 0.000 0.303 159 H C 2.105 177.508 175.328 0.125 0.000 1.073 159 H CA 1.324 57.491 56.048 0.198 0.000 1.338 159 H CB 0.011 29.897 29.762 0.207 0.000 1.389 159 H HN 0.372 nan 8.280 nan 0.000 0.503 160 K N 0.344 120.871 120.400 0.212 0.000 2.152 160 K HA -0.161 4.155 4.320 -0.007 0.000 0.206 160 K C 1.964 178.601 176.600 0.061 0.000 1.048 160 K CA 0.746 57.083 56.287 0.084 0.000 0.933 160 K CB -0.105 32.441 32.500 0.077 0.000 0.721 160 K HN 0.090 nan 8.250 nan 0.000 0.447 161 L N 1.631 122.919 121.223 0.107 0.000 2.056 161 L HA -0.169 4.167 4.340 -0.007 0.000 0.207 161 L C 1.360 178.293 176.870 0.104 0.000 1.078 161 L CA 1.805 56.707 54.840 0.103 0.000 0.749 161 L CB -0.566 41.568 42.059 0.125 0.000 0.901 161 L HN 0.160 nan 8.230 nan 0.000 0.433 162 N N -2.130 116.668 118.700 0.163 0.000 2.216 162 N HA -0.140 4.596 4.740 -0.007 0.000 0.183 162 N C 1.531 177.097 175.510 0.093 0.000 1.017 162 N CA 1.490 54.676 53.050 0.226 0.000 0.861 162 N CB -0.060 38.690 38.487 0.439 0.000 0.986 162 N HN 0.273 nan 8.380 nan 0.000 0.428 163 T N 0.440 114.900 114.554 -0.157 0.000 2.708 163 T HA -0.166 4.180 4.350 -0.007 0.000 0.266 163 T C 1.834 176.399 174.700 -0.224 0.000 1.037 163 T CA 1.184 62.989 62.100 -0.491 0.000 1.146 163 T CB -0.174 68.402 68.868 -0.487 0.000 0.865 163 T HN 0.241 nan 8.240 nan 0.000 0.435 164 R N 0.944 121.378 120.500 -0.111 0.000 2.096 164 R HA 0.031 4.367 4.340 -0.007 0.000 0.235 164 R C 2.332 178.589 176.300 -0.073 0.000 1.127 164 R CA 1.512 57.568 56.100 -0.074 0.000 0.968 164 R CB -0.395 29.888 30.300 -0.029 0.000 0.861 164 R HN 0.371 nan 8.270 nan 0.000 0.440 165 M N -0.193 119.379 119.600 -0.047 0.000 2.229 165 M HA -0.044 4.432 4.480 -0.007 0.000 0.264 165 M C 2.354 178.598 176.300 -0.093 0.000 1.063 165 M CA 1.668 56.929 55.300 -0.065 0.000 1.114 165 M CB -0.227 32.366 32.600 -0.011 0.000 1.387 165 M HN 0.377 nan 8.290 nan 0.000 0.420 166 A N 0.379 123.162 122.820 -0.062 0.000 1.968 166 A HA -0.143 4.173 4.320 -0.007 0.000 0.217 166 A C 1.693 179.213 177.584 -0.106 0.000 1.169 166 A CA 1.594 53.593 52.037 -0.064 0.000 0.638 166 A CB -0.486 18.517 19.000 0.004 0.000 0.812 166 A HN 0.352 nan 8.150 nan 0.000 0.446 167 D N 0.437 120.769 120.400 -0.113 0.000 2.084 167 D HA -0.115 4.521 4.640 -0.007 0.000 0.194 167 D C 1.935 178.167 176.300 -0.115 0.000 0.990 167 D CA 1.172 55.107 54.000 -0.109 0.000 0.826 167 D CB -0.459 40.280 40.800 -0.101 0.000 0.971 167 D HN 0.433 nan 8.370 nan 0.000 0.453 168 L N 0.395 121.542 121.223 -0.127 0.000 2.191 168 L HA -0.115 4.221 4.340 -0.007 0.000 0.212 168 L C 2.604 179.357 176.870 -0.195 0.000 1.103 168 L CA 0.764 55.512 54.840 -0.154 0.000 0.769 168 L CB -0.273 41.679 42.059 -0.178 0.000 0.908 168 L HN -0.017 nan 8.230 nan 0.000 0.438 169 R N 0.479 120.861 120.500 -0.196 0.000 2.057 169 R HA -0.078 4.258 4.340 -0.007 0.000 0.229 169 R C 2.439 178.645 176.300 -0.157 0.000 1.136 169 R CA 1.110 57.087 56.100 -0.205 0.000 0.952 169 R CB 0.022 30.209 30.300 -0.189 0.000 0.848 169 R HN 0.257 nan 8.270 nan 0.000 0.430 170 R N -0.023 120.395 120.500 -0.137 0.000 2.189 170 R HA -0.029 4.307 4.340 -0.007 0.000 0.218 170 R C 2.350 178.592 176.300 -0.096 0.000 1.074 170 R CA 1.331 57.360 56.100 -0.118 0.000 0.991 170 R CB 0.041 30.268 30.300 -0.122 0.000 0.883 170 R HN 0.327 nan 8.270 nan 0.000 0.457 171 S N -1.160 114.482 115.700 -0.096 0.000 2.377 171 S HA 0.074 4.540 4.470 -0.007 0.000 0.223 171 S C 1.611 176.169 174.600 -0.071 0.000 1.030 171 S CA 0.897 59.051 58.200 -0.077 0.000 0.970 171 S CB 0.445 63.601 63.200 -0.074 0.000 0.830 171 S HN 0.436 nan 8.310 nan 0.000 0.473 172 G N -0.072 108.674 108.800 -0.089 0.000 2.296 172 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.188 172 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.188 172 G C 0.827 175.677 174.900 -0.083 0.000 1.000 172 G CA 0.092 45.145 45.100 -0.078 0.000 0.672 172 G HN 0.534 nan 8.290 nan 0.000 0.483 173 V N 0.841 120.702 119.914 -0.090 0.000 2.324 173 V HA -0.019 4.097 4.120 -0.007 0.000 0.250 173 V C 1.567 177.595 176.094 -0.111 0.000 1.060 173 V CA 2.075 64.328 62.300 -0.078 0.000 1.042 173 V CB -0.285 31.494 31.823 -0.074 0.000 0.650 173 V HN 0.413 nan 8.190 nan 0.000 0.450 174 L N 1.702 122.777 121.223 -0.247 0.000 2.457 174 L HA 0.285 4.620 4.340 -0.007 0.000 0.252 174 L C -1.664 174.849 176.870 -0.596 0.000 1.132 174 L CA -1.035 53.481 54.840 -0.540 0.000 0.938 174 L CB 1.713 43.293 42.059 -0.798 0.000 1.246 174 L HN 0.157 nan 8.230 nan 0.000 0.476 175 P HA -0.109 nan 4.420 nan 0.000 0.242 175 P C 0.955 178.220 177.300 -0.057 0.000 1.197 175 P CA 0.740 63.754 63.100 -0.144 0.000 0.765 175 P CB 0.077 31.770 31.700 -0.012 0.000 0.936 176 W N -1.680 119.622 121.300 0.002 0.000 3.077 176 W HA 0.273 4.929 4.660 -0.007 0.000 0.266 176 W C 0.027 176.561 176.519 0.025 0.000 1.300 176 W CA -0.603 56.754 57.345 0.019 0.000 1.586 176 W CB -0.975 28.495 29.460 0.017 0.000 1.103 176 W HN -0.232 nan 8.180 nan 0.000 0.652 177 L N 3.098 124.114 121.223 -0.345 0.000 2.455 177 L HA 0.191 4.527 4.340 -0.007 0.000 0.272 177 L C 0.423 177.211 176.870 -0.136 0.000 1.174 177 L CA 0.090 54.751 54.840 -0.297 0.000 0.869 177 L CB 0.219 41.944 42.059 -0.556 0.000 1.130 177 L HN -0.095 nan 8.230 nan 0.000 0.474 178 R N 4.903 125.347 120.500 -0.094 0.000 2.787 178 R HA 0.367 4.703 4.340 -0.007 0.000 0.271 178 R C -1.648 174.546 176.300 -0.175 0.000 0.993 178 R CA -1.642 54.375 56.100 -0.139 0.000 0.993 178 R CB 0.875 31.102 30.300 -0.121 0.000 1.155 178 R HN 0.378 nan 8.270 nan 0.000 0.486 179 P HA -0.223 nan 4.420 nan 0.000 0.217 179 P C -0.142 177.141 177.300 -0.029 0.000 1.162 179 P CA 1.455 64.423 63.100 -0.221 0.000 0.901 179 P CB 0.055 31.399 31.700 -0.593 0.000 0.793 180 D N -0.303 120.123 120.400 0.044 0.000 2.383 180 D HA 0.238 4.874 4.640 -0.007 0.000 0.252 180 D C -0.235 176.140 176.300 0.124 0.000 1.166 180 D CA 0.226 54.333 54.000 0.178 0.000 0.879 180 D CB 0.072 41.088 40.800 0.359 0.000 1.164 180 D HN 0.063 nan 8.370 nan 0.000 0.462 181 S N 2.293 118.149 115.700 0.260 0.000 2.596 181 S HA 0.620 5.086 4.470 -0.007 0.000 0.270 181 S C -0.996 173.787 174.600 0.305 0.000 1.155 181 S CA -1.140 57.229 58.200 0.281 0.000 0.827 181 S CB 2.083 65.393 63.200 0.183 0.000 1.130 181 S HN 0.426 nan 8.310 nan 0.000 0.467 182 K N 0.402 120.971 120.400 0.281 0.000 2.501 182 K HA 0.665 4.981 4.320 -0.007 0.000 0.252 182 K C -1.659 175.048 176.600 0.178 0.000 0.934 182 K CA -0.334 56.077 56.287 0.208 0.000 0.797 182 K CB 2.251 34.873 32.500 0.203 0.000 1.270 182 K HN 0.807 nan 8.250 nan 0.000 0.431 183 T N 2.886 117.525 114.554 0.141 0.000 2.893 183 T HA 0.378 4.724 4.350 -0.007 0.000 0.293 183 T C -1.430 173.329 174.700 0.099 0.000 1.027 183 T CA -0.689 61.491 62.100 0.133 0.000 0.988 183 T CB 1.716 70.671 68.868 0.145 0.000 1.043 183 T HN 0.516 nan 8.240 nan 0.000 0.461 184 Q N 1.526 121.384 119.800 0.096 0.000 2.285 184 Q HA 0.656 4.992 4.340 -0.007 0.000 0.269 184 Q C -1.570 174.477 176.000 0.078 0.000 1.030 184 Q CA -0.818 55.030 55.803 0.074 0.000 0.788 184 Q CB 2.978 31.752 28.738 0.060 0.000 1.266 184 Q HN 0.375 nan 8.270 nan 0.000 0.438 185 V N 1.639 121.599 119.914 0.076 0.000 2.525 185 V HA 0.465 4.581 4.120 -0.007 0.000 0.299 185 V C -0.387 175.762 176.094 0.092 0.000 1.034 185 V CA -0.569 61.777 62.300 0.076 0.000 0.863 185 V CB 1.956 33.825 31.823 0.077 0.000 0.999 185 V HN 0.812 nan 8.190 nan 0.000 0.423 186 T N 4.808 119.405 114.554 0.072 0.000 2.791 186 T HA 0.703 5.049 4.350 -0.007 0.000 0.288 186 T C -0.924 173.833 174.700 0.094 0.000 0.999 186 T CA -0.334 61.810 62.100 0.074 0.000 0.952 186 T CB 1.103 69.963 68.868 -0.014 0.000 0.938 186 T HN 0.350 nan 8.240 nan 0.000 0.444 187 V N 5.739 125.741 119.914 0.146 0.000 2.513 187 V HA 0.452 4.568 4.120 -0.007 0.000 0.299 187 V C 0.147 176.291 176.094 0.083 0.000 1.035 187 V CA -0.930 61.401 62.300 0.052 0.000 0.889 187 V CB 1.907 33.659 31.823 -0.118 0.000 0.988 187 V HN 0.874 nan 8.190 nan 0.000 0.440 188 Q N 2.684 122.495 119.800 0.019 0.000 2.279 188 Q HA 0.441 4.777 4.340 -0.007 0.000 0.256 188 Q C -1.419 174.587 176.000 0.009 0.000 0.937 188 Q CA -0.043 55.813 55.803 0.089 0.000 0.933 188 Q CB 1.180 29.996 28.738 0.130 0.000 1.189 188 Q HN 0.656 nan 8.270 nan 0.000 0.417 189 Y N 0.559 120.923 120.300 0.106 0.000 2.699 189 Y HA 0.705 5.251 4.550 -0.007 0.000 0.326 189 Y C -0.138 176.010 175.900 0.413 0.000 1.141 189 Y CA -1.001 57.281 58.100 0.302 0.000 1.246 189 Y CB 1.411 40.177 38.460 0.511 0.000 1.426 189 Y HN 0.269 nan 8.280 nan 0.000 0.559 190 V N 0.816 121.095 119.914 0.608 0.000 2.851 190 V HA 0.151 4.267 4.120 -0.007 0.000 0.290 190 V C -0.944 175.292 176.094 0.237 0.000 1.330 190 V CA -1.092 61.409 62.300 0.334 0.000 0.944 190 V CB 1.833 33.784 31.823 0.213 0.000 1.090 190 V HN 0.714 nan 8.190 nan 0.000 0.436 191 Q N 2.008 121.858 119.800 0.084 0.000 2.631 191 Q HA 0.398 4.734 4.340 -0.007 0.000 0.210 191 Q C -0.008 176.026 176.000 0.056 0.000 1.094 191 Q CA 0.433 56.249 55.803 0.021 0.000 1.055 191 Q CB 0.438 29.132 28.738 -0.074 0.000 1.261 191 Q HN 0.726 nan 8.270 nan 0.000 0.615 192 D N 0.059 120.484 120.400 0.042 0.000 2.491 192 D HA 0.053 4.689 4.640 -0.007 0.000 0.232 192 D C -1.112 175.211 176.300 0.039 0.000 1.334 192 D CA -0.271 53.758 54.000 0.047 0.000 0.909 192 D CB -0.129 40.708 40.800 0.061 0.000 1.513 192 D HN 0.618 nan 8.370 nan 0.000 0.514 193 N N 1.782 120.501 118.700 0.032 0.000 2.712 193 N HA -0.239 4.497 4.740 -0.007 0.000 0.261 193 N C 0.762 176.296 175.510 0.040 0.000 0.950 193 N CA 1.732 54.801 53.050 0.032 0.000 0.821 193 N CB -0.431 38.074 38.487 0.030 0.000 0.919 193 N HN 0.712 nan 8.380 nan 0.000 0.551 194 G N -2.486 106.341 108.800 0.046 0.000 3.358 194 G HA2 0.546 4.502 3.960 -0.007 0.000 0.106 194 G HA3 0.546 4.502 3.960 -0.007 0.000 0.106 194 G C -1.063 173.878 174.900 0.068 0.000 1.614 194 G CA 0.291 45.431 45.100 0.066 0.000 1.046 194 G HN 1.094 nan 8.290 nan 0.000 0.320 195 A N -1.435 121.414 122.820 0.049 0.000 2.583 195 A HA 0.648 4.963 4.320 -0.007 0.000 0.300 195 A C -0.073 177.539 177.584 0.047 0.000 0.966 195 A CA 0.255 52.304 52.037 0.021 0.000 0.673 195 A CB 0.134 19.126 19.000 -0.013 0.000 1.297 195 A HN 2.056 nan 8.150 nan 0.000 0.418 196 V N 0.961 120.921 119.914 0.076 0.000 4.591 196 V HA -0.221 3.895 4.120 -0.007 0.000 0.449 196 V C -0.109 176.147 176.094 0.270 0.000 0.685 196 V CA 1.828 64.259 62.300 0.219 0.000 1.751 196 V CB -1.398 30.511 31.823 0.144 0.000 2.089 196 V HN 0.772 nan 8.190 nan 0.000 0.491 197 I N 7.428 128.216 120.570 0.362 0.000 2.410 197 I HA 0.405 4.571 4.170 -0.007 0.000 0.286 197 I C -1.971 174.275 176.117 0.215 0.000 1.009 197 I CA -1.948 59.502 61.300 0.250 0.000 1.111 197 I CB 2.612 40.710 38.000 0.163 0.000 1.262 197 I HN 0.352 nan 8.210 nan 0.000 0.443 198 P HA 0.096 nan 4.420 nan 0.000 0.276 198 P C 0.263 177.497 177.300 -0.111 0.000 1.230 198 P CA -0.057 62.743 63.100 -0.501 0.000 0.776 198 P CB 2.314 33.644 31.700 -0.616 0.000 0.888 199 V N 3.243 123.087 119.914 -0.116 0.000 2.806 199 V HA 0.146 4.262 4.120 -0.007 0.000 0.239 199 V C 1.113 177.303 176.094 0.159 0.000 1.113 199 V CA 1.222 63.563 62.300 0.069 0.000 1.137 199 V CB -0.452 31.408 31.823 0.062 0.000 0.865 199 V HN 0.734 nan 8.190 nan 0.000 0.482 200 R N -1.287 119.257 120.500 0.073 0.000 2.709 200 R HA 0.525 4.861 4.340 -0.007 0.000 0.270 200 R C -1.965 174.353 176.300 0.030 0.000 1.038 200 R CA -0.741 55.437 56.100 0.129 0.000 0.872 200 R CB 1.636 31.984 30.300 0.079 0.000 1.259 200 R HN -0.168 nan 8.270 nan 0.000 0.473 201 V N 3.397 123.342 119.914 0.052 0.000 2.387 201 V HA 0.042 4.158 4.120 -0.007 0.000 0.260 201 V C 1.246 177.344 176.094 0.007 0.000 1.054 201 V CA -0.212 62.094 62.300 0.009 0.000 0.967 201 V CB 0.496 32.320 31.823 0.002 0.000 1.036 201 V HN 0.782 nan 8.190 nan 0.000 0.481 202 H N 3.804 122.844 119.070 -0.050 0.000 2.299 202 H HA -0.021 4.531 4.556 -0.007 0.000 0.302 202 H C 0.974 176.247 175.328 -0.092 0.000 1.078 202 H CA 1.942 57.961 56.048 -0.047 0.000 1.323 202 H CB 0.709 30.461 29.762 -0.017 0.000 1.381 202 H HN 0.629 nan 8.280 nan 0.000 0.498 203 T N -0.506 114.143 114.554 0.159 0.000 2.889 203 T HA 0.525 4.871 4.350 -0.007 0.000 0.315 203 T C -1.393 173.296 174.700 -0.020 0.000 1.291 203 T CA -0.763 61.355 62.100 0.030 0.000 1.028 203 T CB 1.025 70.002 68.868 0.181 0.000 1.235 203 T HN 0.121 nan 8.240 nan 0.000 0.491 204 I N 3.118 123.636 120.570 -0.086 0.000 2.533 204 I HA 0.597 4.763 4.170 -0.007 0.000 0.290 204 I C -0.923 175.264 176.117 0.117 0.000 1.056 204 I CA -1.129 60.173 61.300 0.004 0.000 1.057 204 I CB 2.364 40.346 38.000 -0.031 0.000 1.240 204 I HN 0.379 nan 8.210 nan 0.000 0.423 205 V N 7.250 127.255 119.914 0.152 0.000 2.444 205 V HA 0.524 4.640 4.120 -0.007 0.000 0.294 205 V C -0.464 175.734 176.094 0.174 0.000 1.022 205 V CA -0.576 61.841 62.300 0.195 0.000 0.850 205 V CB 2.236 34.154 31.823 0.158 0.000 0.992 205 V HN 0.563 nan 8.190 nan 0.000 0.426 206 I N 3.707 124.397 120.570 0.200 0.000 2.534 206 I HA 0.707 4.873 4.170 -0.007 0.000 0.288 206 I C -0.827 175.426 176.117 0.226 0.000 1.077 206 I CA 0.152 61.573 61.300 0.200 0.000 1.051 206 I CB 2.190 40.308 38.000 0.196 0.000 1.234 206 I HN 0.579 nan 8.210 nan 0.000 0.425 207 S N 6.296 122.147 115.700 0.251 0.000 2.532 207 S HA 0.687 5.153 4.470 -0.007 0.000 0.299 207 S C -1.109 173.720 174.600 0.382 0.000 1.105 207 S CA -0.561 57.840 58.200 0.334 0.000 1.018 207 S CB 2.035 65.433 63.200 0.330 0.000 1.021 207 S HN 0.537 nan 8.310 nan 0.000 0.483 208 V N 3.558 123.687 119.914 0.359 0.000 2.841 208 V HA 0.476 4.592 4.120 -0.007 0.000 0.310 208 V C -0.516 175.431 176.094 -0.244 0.000 1.090 208 V CA -0.681 61.693 62.300 0.125 0.000 0.930 208 V CB 2.022 33.932 31.823 0.144 0.000 1.014 208 V HN 0.954 nan 8.190 nan 0.000 0.425 209 Q N 5.131 124.358 119.800 -0.955 0.000 2.454 209 Q HA 0.349 4.685 4.340 -0.007 0.000 0.247 209 Q C -0.888 174.916 176.000 -0.326 0.000 1.028 209 Q CA 0.065 55.074 55.803 -1.323 0.000 0.910 209 Q CB 0.515 28.602 28.738 -1.085 0.000 1.276 209 Q HN 0.984 nan 8.270 nan 0.000 0.489 210 H N -0.026 118.963 119.070 -0.135 0.000 2.981 210 H HA 0.382 4.934 4.556 -0.007 0.000 0.327 210 H C -1.122 174.266 175.328 0.100 0.000 1.342 210 H CA -1.124 54.978 56.048 0.090 0.000 1.123 210 H CB 0.639 30.532 29.762 0.219 0.000 1.851 210 H HN 0.528 nan 8.280 nan 0.000 0.531 211 N N 0.585 119.501 118.700 0.360 0.000 2.445 211 N HA 0.016 4.752 4.740 -0.007 0.000 0.264 211 N C 1.176 176.855 175.510 0.282 0.000 1.227 211 N CA -0.395 52.802 53.050 0.244 0.000 0.963 211 N CB 1.161 39.776 38.487 0.213 0.000 1.188 211 N HN 0.591 nan 8.380 nan 0.000 0.491 212 E N 0.376 120.683 120.200 0.178 0.000 2.072 212 E HA -0.105 4.241 4.350 -0.007 0.000 0.191 212 E C -0.431 176.220 176.600 0.085 0.000 0.985 212 E CA 1.081 57.567 56.400 0.143 0.000 0.801 212 E CB -0.065 29.692 29.700 0.094 0.000 0.750 212 E HN 0.498 nan 8.360 nan 0.000 0.452 213 D N 1.123 121.564 120.400 0.068 0.000 2.767 213 D HA 0.079 4.715 4.640 -0.007 0.000 0.231 213 D C 0.124 176.408 176.300 -0.026 0.000 1.105 213 D CA 0.345 54.360 54.000 0.025 0.000 1.024 213 D CB 0.017 40.840 40.800 0.039 0.000 1.123 213 D HN -0.002 nan 8.370 nan 0.000 0.470 214 I N 1.195 121.704 120.570 -0.101 0.000 2.690 214 I HA -0.022 4.144 4.170 -0.007 0.000 0.286 214 I C -0.312 175.612 176.117 -0.321 0.000 1.313 214 I CA -0.201 60.932 61.300 -0.278 0.000 1.070 214 I CB 2.022 39.738 38.000 -0.473 0.000 1.323 214 I HN -0.098 nan 8.210 nan 0.000 0.432 215 T N 5.307 119.690 114.554 -0.285 0.000 2.926 215 T HA 0.140 4.486 4.350 -0.007 0.000 0.307 215 T C 1.137 175.655 174.700 -0.302 0.000 1.059 215 T CA -0.013 61.947 62.100 -0.233 0.000 1.122 215 T CB 0.560 69.331 68.868 -0.162 0.000 0.972 215 T HN 0.528 nan 8.240 nan 0.000 0.545 216 L N 3.434 124.527 121.223 -0.217 0.000 2.131 216 L HA 0.057 4.392 4.340 -0.007 0.000 0.210 216 L C 2.467 179.239 176.870 -0.163 0.000 1.092 216 L CA 1.939 56.664 54.840 -0.192 0.000 0.759 216 L CB -0.768 41.235 42.059 -0.094 0.000 0.903 216 L HN 0.900 nan 8.230 nan 0.000 0.435 217 E N -0.994 119.123 120.200 -0.140 0.000 2.107 217 E HA -0.169 4.177 4.350 -0.007 0.000 0.191 217 E C 2.064 178.581 176.600 -0.138 0.000 0.982 217 E CA 0.880 57.215 56.400 -0.109 0.000 0.809 217 E CB -0.004 29.647 29.700 -0.082 0.000 0.756 217 E HN 0.560 nan 8.360 nan 0.000 0.459 218 A N 0.728 123.426 122.820 -0.203 0.000 1.968 218 A HA -0.111 4.205 4.320 -0.007 0.000 0.217 218 A C 2.129 179.530 177.584 -0.305 0.000 1.169 218 A CA 1.048 52.947 52.037 -0.231 0.000 0.638 218 A CB -0.327 18.503 19.000 -0.284 0.000 0.812 218 A HN 0.239 nan 8.150 nan 0.000 0.446 219 M N -0.967 118.358 119.600 -0.459 0.000 2.077 219 M HA -0.121 4.355 4.480 -0.007 0.000 0.261 219 M C 2.340 178.593 176.300 -0.079 0.000 1.070 219 M CA 1.537 56.535 55.300 -0.503 0.000 1.125 219 M CB -0.403 31.864 32.600 -0.555 0.000 1.339 219 M HN 0.315 nan 8.290 nan 0.000 0.409 220 R N 0.077 120.534 120.500 -0.072 0.000 2.127 220 R HA -0.178 4.158 4.340 -0.007 0.000 0.238 220 R C 2.072 178.368 176.300 -0.008 0.000 1.134 220 R CA 1.439 57.538 56.100 -0.002 0.000 0.975 220 R CB -0.366 29.927 30.300 -0.011 0.000 0.865 220 R HN 0.505 nan 8.270 nan 0.000 0.447 221 E N 0.646 120.829 120.200 -0.028 0.000 2.046 221 E HA -0.127 4.219 4.350 -0.007 0.000 0.190 221 E C 1.974 178.588 176.600 0.024 0.000 0.982 221 E CA 0.955 57.341 56.400 -0.024 0.000 0.800 221 E CB -0.004 29.676 29.700 -0.033 0.000 0.756 221 E HN 0.348 nan 8.360 nan 0.000 0.449 222 A N 0.620 123.496 122.820 0.094 0.000 1.933 222 A HA -0.144 4.172 4.320 -0.007 0.000 0.218 222 A C 2.030 179.712 177.584 0.162 0.000 1.175 222 A CA 0.965 53.112 52.037 0.184 0.000 0.628 222 A CB -0.456 18.802 19.000 0.431 0.000 0.814 222 A HN 0.270 nan 8.150 nan 0.000 0.444 223 L N -0.314 121.015 121.223 0.175 0.000 2.093 223 L HA -0.093 4.243 4.340 -0.007 0.000 0.208 223 L C 2.372 179.295 176.870 0.087 0.000 1.085 223 L CA 2.210 57.141 54.840 0.151 0.000 0.755 223 L CB -0.528 41.637 42.059 0.177 0.000 0.904 223 L HN 0.481 nan 8.230 nan 0.000 0.435 224 K N -1.007 119.401 120.400 0.013 0.000 2.044 224 K HA -0.090 4.226 4.320 -0.007 0.000 0.204 224 K C 1.938 178.511 176.600 -0.046 0.000 1.049 224 K CA 0.840 57.073 56.287 -0.090 0.000 0.945 224 K CB 0.222 32.555 32.500 -0.277 0.000 0.724 224 K HN 0.145 nan 8.250 nan 0.000 0.440 225 E N 0.657 120.844 120.200 -0.023 0.000 2.042 225 E HA -0.111 4.235 4.350 -0.007 0.000 0.189 225 E C 2.065 178.677 176.600 0.020 0.000 0.974 225 E CA 1.156 57.552 56.400 -0.005 0.000 0.806 225 E CB -0.017 29.679 29.700 -0.006 0.000 0.769 225 E HN 0.412 nan 8.360 nan 0.000 0.451 226 Q N 0.449 120.270 119.800 0.036 0.000 2.269 226 Q HA -0.026 4.310 4.340 -0.007 0.000 0.201 226 Q C 2.254 178.271 176.000 0.029 0.000 0.946 226 Q CA 1.163 56.985 55.803 0.032 0.000 0.877 226 Q CB 0.435 29.195 28.738 0.037 0.000 0.963 226 Q HN 0.220 nan 8.270 nan 0.000 0.472 227 V N -2.693 117.249 119.914 0.048 0.000 2.721 227 V HA 0.034 4.150 4.120 -0.007 0.000 0.236 227 V C 1.829 177.967 176.094 0.073 0.000 1.116 227 V CA 0.363 62.694 62.300 0.051 0.000 1.148 227 V CB -0.346 31.512 31.823 0.059 0.000 0.886 227 V HN 0.160 nan 8.190 nan 0.000 0.490 228 I N 0.747 121.378 120.570 0.102 0.000 2.113 228 I HA -0.165 4.001 4.170 -0.007 0.000 0.238 228 I C 2.742 178.933 176.117 0.125 0.000 1.070 228 I CA 2.212 63.598 61.300 0.144 0.000 1.332 228 I CB -0.379 37.763 38.000 0.237 0.000 1.044 228 I HN 0.264 nan 8.210 nan 0.000 0.402 229 K N 0.728 121.186 120.400 0.097 0.000 2.362 229 K HA -0.019 4.297 4.320 -0.007 0.000 0.200 229 K C 1.759 178.393 176.600 0.057 0.000 1.046 229 K CA 0.995 57.328 56.287 0.077 0.000 0.952 229 K CB -0.064 32.464 32.500 0.046 0.000 0.753 229 K HN 0.316 nan 8.250 nan 0.000 0.466 230 A N 0.519 123.369 122.820 0.050 0.000 2.275 230 A HA 0.028 4.343 4.320 -0.007 0.000 0.212 230 A C 1.777 179.384 177.584 0.037 0.000 1.201 230 A CA 0.540 52.598 52.037 0.034 0.000 0.843 230 A CB 0.035 19.047 19.000 0.020 0.000 0.873 230 A HN 0.171 nan 8.150 nan 0.000 0.492 231 V N -4.676 115.272 119.914 0.057 0.000 3.350 231 V HA 0.283 4.399 4.120 -0.007 0.000 0.246 231 V C 0.403 176.548 176.094 0.086 0.000 1.363 231 V CA -0.022 62.315 62.300 0.061 0.000 1.162 231 V CB -0.154 31.704 31.823 0.058 0.000 0.947 231 V HN -0.049 nan 8.190 nan 0.000 0.454 232 V N 3.660 123.637 119.914 0.106 0.000 2.432 232 V HA 0.401 4.517 4.120 -0.007 0.000 0.271 232 V C -2.178 174.004 176.094 0.148 0.000 1.046 232 V CA -1.374 61.011 62.300 0.143 0.000 0.945 232 V CB 0.450 32.365 31.823 0.153 0.000 0.992 232 V HN 0.367 nan 8.190 nan 0.000 0.471 233 P HA 0.047 nan 4.420 nan 0.000 0.262 233 P C 0.827 178.134 177.300 0.012 0.000 1.182 233 P CA 0.267 63.426 63.100 0.098 0.000 0.761 233 P CB 0.750 32.532 31.700 0.137 0.000 0.795 234 A N 4.893 127.693 122.820 -0.033 0.000 1.958 234 A HA -0.295 4.021 4.320 -0.007 0.000 0.221 234 A C 2.080 179.593 177.584 -0.118 0.000 1.178 234 A CA 1.970 53.980 52.037 -0.045 0.000 0.642 234 A CB -1.058 17.916 19.000 -0.043 0.000 0.816 234 A HN 0.604 nan 8.150 nan 0.000 0.453 235 K N -1.715 118.521 120.400 -0.274 0.000 2.160 235 K HA -0.222 4.094 4.320 -0.007 0.000 0.206 235 K C 1.503 177.849 176.600 -0.423 0.000 1.047 235 K CA 2.037 58.069 56.287 -0.426 0.000 0.930 235 K CB -0.275 31.809 32.500 -0.692 0.000 0.720 235 K HN 0.639 nan 8.250 nan 0.000 0.450 236 Y N 0.309 120.606 120.300 -0.004 0.000 2.503 236 Y HA 0.186 4.731 4.550 -0.007 0.000 0.278 236 Y C 0.709 176.605 175.900 -0.006 0.000 1.111 236 Y CA -0.154 57.938 58.100 -0.014 0.000 1.270 236 Y CB 0.080 38.528 38.460 -0.021 0.000 1.063 236 Y HN -0.127 nan 8.280 nan 0.000 0.548 237 L N 1.300 122.594 121.223 0.118 0.000 2.380 237 L HA 0.175 4.511 4.340 -0.007 0.000 0.273 237 L C -0.299 176.609 176.870 0.064 0.000 1.138 237 L CA 0.223 55.125 54.840 0.103 0.000 0.832 237 L CB 0.720 42.857 42.059 0.130 0.000 1.124 237 L HN 0.142 nan 8.230 nan 0.000 0.454 238 D N -0.018 120.417 120.400 0.058 0.000 2.654 238 D HA 0.161 4.797 4.640 -0.007 0.000 0.255 238 D C 0.350 176.682 176.300 0.053 0.000 1.101 238 D CA -0.524 53.496 54.000 0.033 0.000 1.116 238 D CB 1.543 42.341 40.800 -0.003 0.000 1.348 238 D HN 0.440 nan 8.370 nan 0.000 0.609 239 E N -0.622 119.595 120.200 0.029 0.000 2.447 239 E HA -0.004 4.342 4.350 -0.007 0.000 0.195 239 E C -0.076 176.539 176.600 0.025 0.000 1.028 239 E CA 0.413 56.833 56.400 0.034 0.000 0.876 239 E CB 0.383 30.093 29.700 0.017 0.000 0.885 239 E HN 0.360 nan 8.360 nan 0.000 0.500 240 D N -0.111 120.285 120.400 -0.007 0.000 2.417 240 D HA 0.014 4.650 4.640 -0.007 0.000 0.207 240 D C 0.130 176.375 176.300 -0.093 0.000 1.075 240 D CA 0.194 54.166 54.000 -0.047 0.000 0.851 240 D CB 0.424 41.177 40.800 -0.079 0.000 0.976 240 D HN -0.097 nan 8.370 nan 0.000 0.505 241 T N 2.161 116.663 114.554 -0.085 0.000 2.849 241 T HA 0.016 4.362 4.350 -0.007 0.000 0.289 241 T C 0.867 175.416 174.700 -0.252 0.000 1.010 241 T CA 0.405 62.387 62.100 -0.198 0.000 1.161 241 T CB 0.451 69.189 68.868 -0.217 0.000 0.989 241 T HN 0.006 nan 8.240 nan 0.000 0.523 242 I N 3.800 124.199 120.570 -0.285 0.000 2.342 242 I HA 0.299 4.464 4.170 -0.007 0.000 0.291 242 I C -0.498 175.365 176.117 -0.423 0.000 1.010 242 I CA -0.643 60.510 61.300 -0.245 0.000 1.308 242 I CB 0.605 38.533 38.000 -0.120 0.000 1.400 242 I HN 0.568 nan 8.210 nan 0.000 0.488 243 Y N 4.407 124.570 120.300 -0.228 0.000 2.352 243 Y HA 0.418 4.964 4.550 -0.007 0.000 0.339 243 Y C 0.061 175.776 175.900 -0.308 0.000 0.992 243 Y CA -0.659 57.341 58.100 -0.167 0.000 1.100 243 Y CB 1.146 39.570 38.460 -0.061 0.000 1.192 243 Y HN 0.421 nan 8.280 nan 0.000 0.458 244 H N 5.267 124.456 119.070 0.198 0.000 2.541 244 H HA 0.342 4.893 4.556 -0.007 0.000 0.246 244 H C -1.201 174.218 175.328 0.153 0.000 1.341 244 H CA -0.444 55.690 56.048 0.143 0.000 1.469 244 H CB 0.546 30.368 29.762 0.100 0.000 1.472 244 H HN 0.580 nan 8.280 nan 0.000 0.503 245 L N 2.985 124.351 121.223 0.238 0.000 2.257 245 L HA 0.208 4.544 4.340 -0.007 0.000 0.290 245 L C 0.290 177.267 176.870 0.178 0.000 1.044 245 L CA -0.739 54.221 54.840 0.200 0.000 0.810 245 L CB 0.934 43.087 42.059 0.157 0.000 1.193 245 L HN 0.375 nan 8.230 nan 0.000 0.425 246 Q N 0.965 120.885 119.800 0.200 0.000 2.453 246 Q HA -0.170 4.166 4.340 -0.007 0.000 0.330 246 Q C -1.926 174.170 176.000 0.160 0.000 1.417 246 Q CA 0.189 56.112 55.803 0.201 0.000 0.902 246 Q CB -1.248 27.595 28.738 0.175 0.000 1.154 246 Q HN 0.595 nan 8.270 nan 0.000 0.395 247 P HA -0.147 nan 4.420 nan 0.000 0.215 247 P C 1.227 178.575 177.300 0.081 0.000 1.153 247 P CA 1.941 65.110 63.100 0.114 0.000 0.853 247 P CB -0.028 31.716 31.700 0.073 0.000 0.788 248 S N -2.178 113.569 115.700 0.079 0.000 2.701 248 S HA 0.402 4.867 4.470 -0.007 0.000 0.220 248 S C 1.303 175.950 174.600 0.079 0.000 0.954 248 S CA 0.238 58.472 58.200 0.056 0.000 0.936 248 S CB -1.100 62.113 63.200 0.023 0.000 0.777 248 S HN 0.378 nan 8.310 nan 0.000 0.518 249 G N 2.138 111.001 108.800 0.105 0.000 2.650 249 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.264 249 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.264 249 G C -0.533 174.484 174.900 0.194 0.000 1.263 249 G CA -0.490 44.679 45.100 0.114 0.000 0.960 249 G HN 0.544 nan 8.290 nan 0.000 0.548 250 R N 0.143 120.772 120.500 0.216 0.000 2.428 250 R HA 0.588 4.924 4.340 -0.007 0.000 0.294 250 R C -1.029 175.469 176.300 0.330 0.000 1.000 250 R CA -0.549 55.776 56.100 0.376 0.000 0.960 250 R CB 1.522 32.008 30.300 0.310 0.000 1.076 250 R HN 0.521 nan 8.270 nan 0.000 0.475 251 F N 3.753 123.736 119.950 0.055 0.000 2.584 251 F HA 0.205 4.728 4.527 -0.007 0.000 0.328 251 F C -0.029 175.458 175.800 -0.521 0.000 1.407 251 F CA -1.190 56.729 58.000 -0.135 0.000 1.145 251 F CB -0.248 38.768 39.000 0.026 0.000 1.440 251 F HN 0.188 nan 8.300 nan 0.000 0.580 252 V N 2.723 122.563 119.914 -0.124 0.000 2.355 252 V HA -0.089 4.027 4.120 -0.007 0.000 0.224 252 V C 2.000 178.104 176.094 0.016 0.000 1.073 252 V CA 0.639 62.823 62.300 -0.193 0.000 1.059 252 V CB -0.217 31.588 31.823 -0.030 0.000 0.678 252 V HN 0.315 nan 8.190 nan 0.000 0.479 253 I N 2.106 122.724 120.570 0.080 0.000 3.616 253 I HA 0.069 4.235 4.170 -0.007 0.000 0.306 253 I C 1.828 178.041 176.117 0.160 0.000 1.232 253 I CA 0.750 62.112 61.300 0.103 0.000 1.182 253 I CB -1.889 36.151 38.000 0.067 0.000 1.007 253 I HN 0.443 nan 8.210 nan 0.000 0.479 254 G N 1.210 110.190 108.800 0.300 0.000 3.262 254 G HA2 0.180 4.136 3.960 -0.007 0.000 0.222 254 G HA3 0.180 4.136 3.960 -0.007 0.000 0.222 254 G C 1.002 176.160 174.900 0.429 0.000 1.269 254 G CA -0.045 45.297 45.100 0.402 0.000 1.032 254 G HN 0.497 nan 8.290 nan 0.000 0.502 255 G N 0.572 109.539 108.800 0.278 0.000 2.771 255 G HA2 0.305 4.261 3.960 -0.007 0.000 0.242 255 G HA3 0.305 4.261 3.960 -0.007 0.000 0.242 255 G C -1.909 173.093 174.900 0.170 0.000 1.233 255 G CA -0.833 44.421 45.100 0.258 0.000 0.858 255 G HN 0.106 nan 8.290 nan 0.000 0.591 256 P HA -0.045 nan 4.420 nan 0.000 0.225 256 P C -0.066 177.295 177.300 0.102 0.000 1.054 256 P CA 0.876 64.050 63.100 0.124 0.000 1.244 256 P CB 0.288 32.066 31.700 0.130 0.000 1.310 257 Q N 3.120 122.938 119.800 0.030 0.000 2.462 257 Q HA 0.184 4.520 4.340 -0.007 0.000 0.194 257 Q C 1.485 177.467 176.000 -0.030 0.000 0.694 257 Q CA 0.583 56.381 55.803 -0.008 0.000 0.873 257 Q CB -0.513 28.210 28.738 -0.023 0.000 1.261 257 Q HN 0.267 nan 8.270 nan 0.000 0.531 258 G N 2.621 111.391 108.800 -0.050 0.000 2.471 258 G HA2 -0.292 3.664 3.960 -0.007 0.000 0.301 258 G HA3 -0.292 3.664 3.960 -0.007 0.000 0.301 258 G C -0.484 174.384 174.900 -0.054 0.000 0.902 258 G CA 1.022 46.075 45.100 -0.077 0.000 1.002 258 G HN 0.669 nan 8.290 nan 0.000 0.509 259 D N -1.799 118.578 120.400 -0.039 0.000 2.737 259 D HA 0.047 4.683 4.640 -0.007 0.000 0.238 259 D C 0.858 177.146 176.300 -0.021 0.000 1.157 259 D CA 2.431 56.414 54.000 -0.029 0.000 0.694 259 D CB -1.432 39.352 40.800 -0.028 0.000 1.021 259 D HN 2.118 nan 8.370 nan 0.000 0.420 260 A N -1.522 121.289 122.820 -0.016 0.000 2.420 260 A HA 0.305 4.621 4.320 -0.007 0.000 0.680 260 A C 0.803 178.386 177.584 -0.002 0.000 0.159 260 A CA 0.300 52.335 52.037 -0.003 0.000 0.078 260 A CB -0.903 18.095 19.000 -0.004 0.000 3.939 260 A HN 1.064 nan 8.150 nan 0.000 0.543 261 G N 0.147 108.953 108.800 0.010 0.000 2.448 261 G HA2 0.719 4.675 3.960 -0.007 0.000 0.285 261 G HA3 0.719 4.675 3.960 -0.007 0.000 0.285 261 G C -0.152 174.763 174.900 0.026 0.000 1.176 261 G CA 0.121 45.229 45.100 0.013 0.000 0.852 261 G HN 1.821 nan 8.290 nan 0.000 0.530 262 V N -0.050 119.885 119.914 0.034 0.000 3.147 262 V HA 0.488 4.604 4.120 -0.007 0.000 0.306 262 V C 0.029 176.139 176.094 0.027 0.000 1.209 262 V CA -0.833 61.481 62.300 0.024 0.000 1.023 262 V CB 2.486 34.316 31.823 0.013 0.000 1.059 262 V HN 0.840 nan 8.190 nan 0.000 0.435 263 T N 1.608 116.170 114.554 0.013 0.000 2.856 263 T HA 0.522 4.868 4.350 -0.007 0.000 0.292 263 T C 0.943 175.637 174.700 -0.010 0.000 0.980 263 T CA 0.730 62.835 62.100 0.010 0.000 1.091 263 T CB 1.090 69.961 68.868 0.005 0.000 0.936 263 T HN 1.699 nan 8.240 nan 0.000 0.503 264 G N 2.227 111.016 108.800 -0.018 0.000 2.143 264 G HA2 -0.267 3.689 3.960 -0.007 0.000 0.248 264 G HA3 -0.267 3.689 3.960 -0.007 0.000 0.248 264 G C 0.873 175.730 174.900 -0.072 0.000 0.991 264 G CA 0.188 45.252 45.100 -0.061 0.000 0.689 264 G HN 0.649 nan 8.290 nan 0.000 0.522 265 R N -0.517 119.960 120.500 -0.038 0.000 2.334 265 R HA 0.165 4.501 4.340 -0.007 0.000 0.216 265 R C 0.718 176.992 176.300 -0.044 0.000 0.905 265 R CA 0.264 56.342 56.100 -0.037 0.000 1.064 265 R CB 0.116 30.416 30.300 0.000 0.000 1.046 265 R HN 0.125 nan 8.270 nan 0.000 0.508 266 K N 1.025 121.395 120.400 -0.051 0.000 3.135 266 K HA 0.204 4.520 4.320 -0.007 0.000 0.210 266 K C 0.884 177.429 176.600 -0.091 0.000 1.176 266 K CA -0.160 56.093 56.287 -0.057 0.000 1.064 266 K CB 0.129 32.608 32.500 -0.034 0.000 1.009 266 K HN -0.047 nan 8.250 nan 0.000 0.472 267 I N 0.863 121.332 120.570 -0.168 0.000 2.264 267 I HA -0.247 3.919 4.170 -0.007 0.000 0.248 267 I C 1.336 177.317 176.117 -0.228 0.000 1.111 267 I CA 1.230 62.354 61.300 -0.292 0.000 1.382 267 I CB -0.240 37.480 38.000 -0.466 0.000 1.060 267 I HN 0.318 nan 8.210 nan 0.000 0.418 268 I N 0.236 120.726 120.570 -0.134 0.000 2.584 268 I HA -0.090 4.076 4.170 -0.007 0.000 0.255 268 I C 2.518 178.690 176.117 0.091 0.000 1.145 268 I CA 0.923 62.224 61.300 0.002 0.000 1.462 268 I CB -1.201 36.800 38.000 0.002 0.000 1.102 268 I HN 0.127 nan 8.210 nan 0.000 0.433 269 V N -1.876 118.079 119.914 0.069 0.000 3.217 269 V HA -0.015 4.101 4.120 -0.007 0.000 0.264 269 V C 1.538 177.784 176.094 0.255 0.000 1.135 269 V CA 1.357 63.747 62.300 0.150 0.000 1.142 269 V CB -0.583 31.307 31.823 0.113 0.000 0.754 269 V HN 0.141 nan 8.190 nan 0.000 0.484 270 D N 1.137 121.624 120.400 0.145 0.000 2.348 270 D HA 0.064 4.699 4.640 -0.007 0.000 0.211 270 D C 1.775 178.109 176.300 0.057 0.000 0.998 270 D CA 1.430 55.515 54.000 0.143 0.000 0.873 270 D CB 0.620 41.411 40.800 -0.016 0.000 0.925 270 D HN 0.809 nan 8.370 nan 0.000 0.524 271 T N -2.281 112.345 114.554 0.120 0.000 2.709 271 T HA 0.071 4.417 4.350 -0.007 0.000 0.174 271 T C 1.058 175.778 174.700 0.033 0.000 0.774 271 T CA -0.172 61.977 62.100 0.081 0.000 1.309 271 T CB -0.270 68.758 68.868 0.268 0.000 2.586 271 T HN -0.100 nan 8.240 nan 0.000 0.401 272 Y N 1.270 121.863 120.300 0.488 0.000 2.584 272 Y HA 0.571 5.116 4.550 -0.007 0.000 0.254 272 Y C 1.709 177.789 175.900 0.301 0.000 1.177 272 Y CA -0.596 57.737 58.100 0.388 0.000 1.216 272 Y CB 0.119 38.758 38.460 0.298 0.000 1.172 272 Y HN 0.859 nan 8.280 nan 0.000 0.529 273 G N 0.473 109.482 108.800 0.347 0.000 2.221 273 G HA2 -0.077 3.879 3.960 -0.007 0.000 0.265 273 G HA3 -0.077 3.879 3.960 -0.007 0.000 0.265 273 G C 1.065 176.180 174.900 0.357 0.000 1.041 273 G CA 0.379 45.654 45.100 0.292 0.000 0.807 273 G HN 1.210 nan 8.290 nan 0.000 0.502 274 G N -2.399 106.587 108.800 0.310 0.000 2.149 274 G HA2 -0.307 3.649 3.960 -0.007 0.000 0.235 274 G HA3 -0.307 3.649 3.960 -0.007 0.000 0.235 274 G C 0.915 175.954 174.900 0.232 0.000 1.018 274 G CA 1.010 46.263 45.100 0.255 0.000 0.728 274 G HN 0.960 nan 8.290 nan 0.000 0.508 275 W N 0.074 121.354 121.300 -0.033 0.000 2.699 275 W HA 0.306 4.963 4.660 -0.005 0.000 0.265 275 W C 1.599 177.718 176.519 -0.665 0.000 1.210 275 W CA 1.422 58.513 57.345 -0.423 0.000 1.414 275 W CB -0.067 29.019 29.460 -0.623 0.000 1.043 275 W HN 0.318 nan 8.180 nan 0.000 0.599 276 G N 0.592 109.190 108.800 -0.336 0.000 3.287 276 G HA2 0.404 4.360 3.960 -0.007 0.000 0.172 276 G HA3 0.404 4.360 3.960 -0.007 0.000 0.172 276 G C -0.825 173.931 174.900 -0.239 0.000 1.922 276 G CA 0.675 45.494 45.100 -0.470 0.000 0.952 276 G HN 0.153 nan 8.290 nan 0.000 0.520 277 A N -1.997 120.680 122.820 -0.238 0.000 2.594 277 A HA 0.698 5.013 4.320 -0.007 0.000 0.295 277 A C -1.660 175.792 177.584 -0.220 0.000 1.071 277 A CA -0.454 51.276 52.037 -0.512 0.000 0.685 277 A CB 1.407 19.535 19.000 -1.453 0.000 1.285 277 A HN 0.814 nan 8.150 nan 0.000 0.405 278 H N -0.090 118.902 119.070 -0.130 0.000 2.934 278 H HA 0.471 5.023 4.556 -0.007 0.000 0.340 278 H C 1.023 176.477 175.328 0.211 0.000 1.008 278 H CA 0.147 56.293 56.048 0.163 0.000 1.317 278 H CB 1.922 31.747 29.762 0.106 0.000 1.670 278 H HN 0.832 nan 8.280 nan 0.000 0.516 279 G N 1.929 111.040 108.800 0.518 0.000 2.650 279 G HA2 0.244 4.199 3.960 -0.007 0.000 0.214 279 G HA3 0.244 4.199 3.960 -0.007 0.000 0.214 279 G C 1.137 176.204 174.900 0.278 0.000 1.136 279 G CA 0.479 45.805 45.100 0.377 0.000 0.789 279 G HN 1.061 nan 8.290 nan 0.000 0.536 280 G N -1.546 107.506 108.800 0.421 0.000 2.184 280 G HA2 0.016 3.971 3.960 -0.007 0.000 0.206 280 G HA3 0.016 3.971 3.960 -0.007 0.000 0.206 280 G C 0.662 175.598 174.900 0.059 0.000 0.995 280 G CA 0.142 45.316 45.100 0.124 0.000 0.651 280 G HN 1.038 nan 8.290 nan 0.000 0.511 281 G N 0.524 109.404 108.800 0.134 0.000 2.380 281 G HA2 0.695 4.651 3.960 -0.007 0.000 0.262 281 G HA3 0.695 4.651 3.960 -0.007 0.000 0.262 281 G C 0.405 175.217 174.900 -0.147 0.000 1.243 281 G CA 0.931 46.034 45.100 0.004 0.000 0.865 281 G HN 1.457 nan 8.290 nan 0.000 0.513 282 A N 1.864 124.572 122.820 -0.188 0.000 2.302 282 A HA 0.743 5.059 4.320 -0.007 0.000 0.285 282 A C 0.309 177.761 177.584 -0.220 0.000 1.105 282 A CA -0.520 51.340 52.037 -0.296 0.000 0.816 282 A CB 0.672 19.575 19.000 -0.163 0.000 1.067 282 A HN 0.533 nan 8.150 nan 0.000 0.489 283 F N 0.884 120.755 119.950 -0.133 0.000 2.202 283 F HA 0.116 4.639 4.527 -0.007 0.000 0.279 283 F C 1.705 177.448 175.800 -0.095 0.000 1.077 283 F CA 0.188 58.088 58.000 -0.166 0.000 1.193 283 F CB -1.204 37.644 39.000 -0.254 0.000 1.090 283 F HN 0.387 nan 8.300 nan 0.000 0.516 284 S N 0.309 116.135 115.700 0.210 0.000 2.702 284 S HA 0.299 4.765 4.470 -0.007 0.000 0.314 284 S C 1.237 175.852 174.600 0.025 0.000 1.244 284 S CA 0.970 59.244 58.200 0.124 0.000 1.058 284 S CB -0.331 62.946 63.200 0.130 0.000 0.783 284 S HN 0.838 nan 8.310 nan 0.000 0.503 285 G N 3.071 111.864 108.800 -0.012 0.000 2.213 285 G HA2 -0.217 3.739 3.960 -0.007 0.000 0.236 285 G HA3 -0.217 3.739 3.960 -0.007 0.000 0.236 285 G C -0.220 174.623 174.900 -0.095 0.000 0.991 285 G CA -0.099 44.975 45.100 -0.043 0.000 0.629 285 G HN 0.611 nan 8.290 nan 0.000 0.517 286 K N 1.589 121.912 120.400 -0.129 0.000 2.182 286 K HA 0.518 4.833 4.320 -0.007 0.000 0.262 286 K C -0.162 176.267 176.600 -0.285 0.000 0.957 286 K CA -0.430 55.751 56.287 -0.176 0.000 0.842 286 K CB 1.548 33.964 32.500 -0.140 0.000 1.099 286 K HN 0.373 nan 8.250 nan 0.000 0.438 287 D N 0.684 120.910 120.400 -0.291 0.000 0.000 287 D HA -0.105 4.531 4.640 -0.007 0.000 0.000 287 D C 0.976 177.058 176.300 -0.363 0.000 0.000 287 D CA -0.139 53.647 54.000 -0.357 0.000 0.000 287 D CB 0.117 40.682 40.800 -0.393 0.000 0.000 287 D HN 0.625 nan 8.370 nan 0.000 0.000 288 Y N -2.866 117.350 120.300 -0.139 0.000 2.574 288 Y HA 0.002 4.548 4.550 -0.006 0.000 0.294 288 Y C 1.777 177.628 175.900 -0.082 0.000 1.142 288 Y CA 0.921 58.980 58.100 -0.069 0.000 1.314 288 Y CB -1.352 37.157 38.460 0.082 0.000 0.991 288 Y HN 0.314 nan 8.280 nan 0.000 0.555 289 T N -3.037 111.230 114.554 -0.479 0.000 3.088 289 T HA 0.096 4.442 4.350 -0.007 0.000 0.259 289 T C 0.394 174.975 174.700 -0.199 0.000 1.122 289 T CA -0.044 61.891 62.100 -0.275 0.000 1.095 289 T CB -0.121 68.556 68.868 -0.319 0.000 0.930 289 T HN 0.004 nan 8.240 nan 0.000 0.508 290 K N 2.662 122.933 120.400 -0.215 0.000 2.285 290 K HA 0.348 4.664 4.320 -0.007 0.000 0.286 290 K C 1.283 177.769 176.600 -0.191 0.000 1.072 290 K CA -0.375 55.803 56.287 -0.182 0.000 0.913 290 K CB 1.221 33.620 32.500 -0.169 0.000 1.067 290 K HN 0.088 nan 8.250 nan 0.000 0.479 291 V N -0.353 119.438 119.914 -0.204 0.000 2.688 291 V HA -0.249 3.867 4.120 -0.007 0.000 0.256 291 V C 1.146 177.130 176.094 -0.183 0.000 1.084 291 V CA 1.574 63.717 62.300 -0.262 0.000 1.103 291 V CB -0.288 31.302 31.823 -0.389 0.000 0.688 291 V HN 0.589 nan 8.190 nan 0.000 0.480 292 D N 0.325 120.655 120.400 -0.117 0.000 2.182 292 D HA -0.149 4.487 4.640 -0.007 0.000 0.201 292 D C 2.241 178.555 176.300 0.022 0.000 0.986 292 D CA 1.817 55.805 54.000 -0.020 0.000 0.847 292 D CB -0.002 40.795 40.800 -0.004 0.000 0.942 292 D HN 0.573 nan 8.370 nan 0.000 0.467 293 R N -0.111 120.273 120.500 -0.193 0.000 2.051 293 R HA 0.048 4.384 4.340 -0.007 0.000 0.218 293 R C 2.419 178.142 176.300 -0.962 0.000 1.188 293 R CA 0.686 56.408 56.100 -0.631 0.000 0.992 293 R CB -0.012 29.937 30.300 -0.584 0.000 0.883 293 R HN -0.092 nan 8.270 nan 0.000 0.444 294 S N 1.004 116.369 115.700 -0.558 0.000 2.377 294 S HA -0.251 4.215 4.470 -0.007 0.000 0.224 294 S C 2.029 176.508 174.600 -0.201 0.000 1.042 294 S CA 1.697 59.697 58.200 -0.333 0.000 1.086 294 S CB -0.525 62.601 63.200 -0.123 0.000 0.995 294 S HN 0.565 nan 8.310 nan 0.000 0.428 295 A N 1.250 123.979 122.820 -0.152 0.000 1.978 295 A HA 0.098 4.414 4.320 -0.007 0.000 0.220 295 A C 2.307 179.919 177.584 0.048 0.000 1.170 295 A CA 1.766 53.804 52.037 0.001 0.000 0.636 295 A CB -0.969 18.019 19.000 -0.020 0.000 0.810 295 A HN 0.545 nan 8.150 nan 0.000 0.448 296 A N -1.306 121.493 122.820 -0.035 0.000 1.930 296 A HA -0.008 4.308 4.320 -0.007 0.000 0.217 296 A C 2.071 179.736 177.584 0.134 0.000 1.175 296 A CA 1.401 53.492 52.037 0.091 0.000 0.627 296 A CB -0.662 18.455 19.000 0.195 0.000 0.815 296 A HN 0.525 nan 8.150 nan 0.000 0.443 297 Y N -0.155 120.037 120.300 -0.179 0.000 2.200 297 Y HA -0.046 4.500 4.550 -0.006 0.000 0.290 297 Y C 2.988 178.890 175.900 0.003 0.000 1.137 297 Y CA 0.216 58.117 58.100 -0.332 0.000 1.163 297 Y CB -1.323 36.669 38.460 -0.781 0.000 0.988 297 Y HN 0.336 nan 8.280 nan 0.000 0.518 298 A N 0.177 123.141 122.820 0.241 0.000 1.908 298 A HA -0.130 4.186 4.320 -0.007 0.000 0.218 298 A C 2.541 180.271 177.584 0.242 0.000 1.181 298 A CA 2.108 54.348 52.037 0.337 0.000 0.627 298 A CB -1.149 18.023 19.000 0.286 0.000 0.818 298 A HN 0.369 nan 8.150 nan 0.000 0.445 299 A N -0.163 122.741 122.820 0.140 0.000 1.933 299 A HA -0.135 4.181 4.320 -0.007 0.000 0.218 299 A C 2.164 179.780 177.584 0.053 0.000 1.175 299 A CA 2.133 54.204 52.037 0.057 0.000 0.628 299 A CB -0.414 18.632 19.000 0.077 0.000 0.814 299 A HN 0.516 nan 8.150 nan 0.000 0.444 300 R N -1.244 119.304 120.500 0.080 0.000 2.075 300 R HA -0.167 4.169 4.340 -0.007 0.000 0.232 300 R C 1.764 178.191 176.300 0.213 0.000 1.126 300 R CA 1.831 57.961 56.100 0.049 0.000 0.963 300 R CB -0.991 29.196 30.300 -0.189 0.000 0.858 300 R HN 0.612 nan 8.270 nan 0.000 0.435 301 W N 1.161 122.514 121.300 0.089 0.000 2.315 301 W HA -0.254 4.401 4.660 -0.008 0.000 0.323 301 W C 2.109 178.610 176.519 -0.030 0.000 1.233 301 W CA 2.785 60.199 57.345 0.114 0.000 1.267 301 W CB -1.099 28.461 29.460 0.167 0.000 1.160 301 W HN 0.095 nan 8.180 nan 0.000 0.474 302 V N 0.344 120.073 119.914 -0.307 0.000 2.407 302 V HA -0.152 3.963 4.120 -0.007 0.000 0.248 302 V C 2.107 178.046 176.094 -0.258 0.000 1.055 302 V CA 2.601 64.482 62.300 -0.698 0.000 1.049 302 V CB -1.787 29.441 31.823 -0.991 0.000 0.662 302 V HN 0.241 nan 8.190 nan 0.000 0.455 303 A N 0.539 123.281 122.820 -0.130 0.000 1.877 303 A HA -0.203 4.113 4.320 -0.007 0.000 0.216 303 A C 2.428 179.982 177.584 -0.051 0.000 1.186 303 A CA 2.252 54.236 52.037 -0.088 0.000 0.620 303 A CB -0.708 18.249 19.000 -0.072 0.000 0.822 303 A HN 0.629 nan 8.150 nan 0.000 0.443 304 K N -0.223 120.191 120.400 0.024 0.000 2.097 304 K HA -0.106 4.210 4.320 -0.007 0.000 0.206 304 K C 2.223 178.861 176.600 0.063 0.000 1.049 304 K CA 1.521 57.849 56.287 0.069 0.000 0.933 304 K CB -0.159 32.444 32.500 0.172 0.000 0.717 304 K HN 0.440 nan 8.250 nan 0.000 0.442 305 S N 1.026 116.759 115.700 0.055 0.000 2.368 305 S HA -0.126 4.340 4.470 -0.007 0.000 0.225 305 S C 1.752 176.381 174.600 0.047 0.000 1.030 305 S CA 0.994 59.234 58.200 0.067 0.000 0.999 305 S CB -0.216 63.044 63.200 0.100 0.000 0.844 305 S HN 0.139 nan 8.310 nan 0.000 0.459 306 L N 1.673 122.898 121.223 0.003 0.000 1.989 306 L HA -0.102 4.234 4.340 -0.007 0.000 0.211 306 L C 2.664 179.524 176.870 -0.017 0.000 1.071 306 L CA 1.616 56.439 54.840 -0.028 0.000 0.749 306 L CB -1.291 40.726 42.059 -0.070 0.000 0.890 306 L HN 0.388 nan 8.230 nan 0.000 0.431 307 V N -3.021 116.881 119.914 -0.021 0.000 2.427 307 V HA -0.208 3.908 4.120 -0.007 0.000 0.248 307 V C 2.572 178.678 176.094 0.020 0.000 1.051 307 V CA 1.591 63.883 62.300 -0.013 0.000 1.048 307 V CB -0.681 31.118 31.823 -0.041 0.000 0.666 307 V HN 0.262 nan 8.190 nan 0.000 0.456 308 K N 1.599 122.021 120.400 0.036 0.000 2.097 308 K HA 0.171 4.487 4.320 -0.007 0.000 0.206 308 K C 1.976 178.621 176.600 0.076 0.000 1.049 308 K CA 1.557 57.878 56.287 0.055 0.000 0.933 308 K CB -0.872 31.669 32.500 0.069 0.000 0.717 308 K HN 0.650 nan 8.250 nan 0.000 0.442 309 A N -0.659 122.220 122.820 0.098 0.000 2.276 309 A HA 0.290 4.606 4.320 -0.007 0.000 0.212 309 A C 1.310 179.021 177.584 0.211 0.000 1.230 309 A CA 0.730 52.876 52.037 0.182 0.000 0.844 309 A CB -0.823 18.328 19.000 0.251 0.000 0.860 309 A HN 0.405 nan 8.150 nan 0.000 0.486 310 G N -0.772 108.097 108.800 0.115 0.000 2.196 310 G HA2 -0.321 3.635 3.960 -0.007 0.000 0.268 310 G HA3 -0.321 3.635 3.960 -0.007 0.000 0.268 310 G C 0.796 175.744 174.900 0.079 0.000 0.975 310 G CA 0.681 45.841 45.100 0.100 0.000 0.648 310 G HN 0.545 nan 8.290 nan 0.000 0.538 311 L N -0.110 121.132 121.223 0.032 0.000 2.551 311 L HA 0.238 4.574 4.340 -0.007 0.000 0.228 311 L C 1.519 178.360 176.870 -0.048 0.000 1.153 311 L CA 0.832 55.633 54.840 -0.065 0.000 0.851 311 L CB -0.575 41.357 42.059 -0.211 0.000 0.959 311 L HN 0.888 nan 8.230 nan 0.000 0.451 312 C N -4.733 114.557 119.300 -0.018 0.000 3.045 312 C HA 0.243 4.699 4.460 -0.007 0.000 0.338 312 C C 0.754 175.741 174.990 -0.004 0.000 1.267 312 C CA -1.211 57.800 59.018 -0.011 0.000 1.177 312 C CB 1.482 29.207 27.740 -0.026 0.000 1.380 312 C HN 0.221 nan 8.230 nan 0.000 0.469 313 R N 0.052 120.556 120.500 0.007 0.000 2.308 313 R HA 0.328 4.664 4.340 -0.007 0.000 0.202 313 R C 0.554 176.835 176.300 -0.033 0.000 0.898 313 R CA 0.193 56.291 56.100 -0.002 0.000 1.046 313 R CB 0.428 30.738 30.300 0.018 0.000 1.026 313 R HN 0.713 nan 8.270 nan 0.000 0.512 314 R N 0.812 121.306 120.500 -0.010 0.000 2.572 314 R HA 0.221 4.557 4.340 -0.007 0.000 0.273 314 R C -1.823 174.522 176.300 0.075 0.000 1.168 314 R CA -0.357 55.719 56.100 -0.040 0.000 1.021 314 R CB 1.656 31.972 30.300 0.027 0.000 1.249 314 R HN -0.059 nan 8.270 nan 0.000 0.423 315 V N 2.110 121.976 119.914 -0.081 0.000 2.962 315 V HA 0.633 4.749 4.120 -0.007 0.000 0.313 315 V C -1.042 175.093 176.094 0.069 0.000 1.099 315 V CA -1.093 61.213 62.300 0.009 0.000 0.971 315 V CB 2.268 34.053 31.823 -0.064 0.000 1.028 315 V HN 0.597 nan 8.190 nan 0.000 0.430 316 L N 4.014 125.359 121.223 0.204 0.000 2.462 316 L HA 0.552 4.888 4.340 -0.007 0.000 0.255 316 L C -0.606 176.419 176.870 0.259 0.000 1.076 316 L CA -0.321 54.718 54.840 0.331 0.000 0.920 316 L CB 1.272 43.600 42.059 0.449 0.000 1.214 316 L HN 0.781 nan 8.230 nan 0.000 0.472 317 V N 5.619 125.615 119.914 0.136 0.000 2.530 317 V HA 0.360 4.476 4.120 -0.007 0.000 0.282 317 V C -0.220 175.952 176.094 0.130 0.000 1.048 317 V CA -0.118 62.206 62.300 0.039 0.000 0.997 317 V CB 1.688 33.476 31.823 -0.058 0.000 0.987 317 V HN 0.927 nan 8.190 nan 0.000 0.477 318 Q N 5.000 124.833 119.800 0.055 0.000 2.339 318 Q HA 0.545 4.880 4.340 -0.007 0.000 0.268 318 Q C -1.631 174.289 176.000 -0.132 0.000 1.027 318 Q CA -0.466 55.350 55.803 0.023 0.000 0.759 318 Q CB 1.976 30.841 28.738 0.213 0.000 1.244 318 Q HN 0.758 nan 8.270 nan 0.000 0.464 319 V N 3.729 123.535 119.914 -0.180 0.000 2.384 319 V HA 0.571 4.687 4.120 -0.007 0.000 0.287 319 V C -0.994 174.936 176.094 -0.273 0.000 1.020 319 V CA -0.080 62.080 62.300 -0.233 0.000 0.850 319 V CB 1.818 33.525 31.823 -0.194 0.000 0.987 319 V HN 0.825 nan 8.190 nan 0.000 0.436 320 S N 6.192 121.700 115.700 -0.321 0.000 2.509 320 S HA 0.766 5.232 4.470 -0.007 0.000 0.297 320 S C -1.309 173.078 174.600 -0.355 0.000 1.118 320 S CA -0.263 57.799 58.200 -0.230 0.000 1.074 320 S CB 1.404 64.518 63.200 -0.143 0.000 1.038 320 S HN 0.699 nan 8.310 nan 0.000 0.498 321 Y N 0.336 120.603 120.300 -0.054 0.000 2.524 321 Y HA 0.673 5.219 4.550 -0.007 0.000 0.344 321 Y C 0.096 175.979 175.900 -0.028 0.000 1.012 321 Y CA -0.988 57.091 58.100 -0.035 0.000 1.068 321 Y CB 1.663 40.104 38.460 -0.032 0.000 1.249 321 Y HN 0.738 nan 8.280 nan 0.000 0.468 322 A N 2.678 125.590 122.820 0.152 0.000 2.331 322 A HA 0.535 4.851 4.320 -0.007 0.000 0.320 322 A C -0.784 176.844 177.584 0.074 0.000 1.138 322 A CA -0.813 51.271 52.037 0.079 0.000 0.790 322 A CB 0.540 19.567 19.000 0.044 0.000 1.206 322 A HN 0.870 nan 8.150 nan 0.000 0.470 323 I N 2.862 123.459 120.570 0.045 0.000 2.828 323 I HA 0.275 4.441 4.170 -0.007 0.000 0.292 323 I C 1.284 177.415 176.117 0.023 0.000 1.206 323 I CA 2.270 63.585 61.300 0.025 0.000 1.420 323 I CB 0.347 38.353 38.000 0.010 0.000 1.368 323 I HN 1.253 nan 8.210 nan 0.000 0.556 324 G N 4.982 113.794 108.800 0.020 0.000 2.399 324 G HA2 -0.233 3.723 3.960 -0.007 0.000 0.216 324 G HA3 -0.233 3.723 3.960 -0.007 0.000 0.216 324 G C 0.147 175.066 174.900 0.031 0.000 1.096 324 G CA -0.019 45.092 45.100 0.019 0.000 0.650 324 G HN 0.626 nan 8.290 nan 0.000 0.512 325 V N 2.053 121.995 119.914 0.046 0.000 2.614 325 V HA 0.592 4.707 4.120 -0.007 0.000 0.291 325 V C 1.608 177.756 176.094 0.091 0.000 1.049 325 V CA 0.793 63.129 62.300 0.059 0.000 1.038 325 V CB 1.162 33.019 31.823 0.056 0.000 0.980 325 V HN 0.964 nan 8.190 nan 0.000 0.481 326 A N 3.364 126.235 122.820 0.085 0.000 1.861 326 A HA 0.087 4.402 4.320 -0.007 0.000 0.212 326 A C 1.196 178.874 177.584 0.156 0.000 1.199 326 A CA 0.388 52.490 52.037 0.109 0.000 0.613 326 A CB -0.267 18.780 19.000 0.079 0.000 0.846 326 A HN 0.798 nan 8.150 nan 0.000 0.446 327 E N 1.683 121.943 120.200 0.101 0.000 2.376 327 E HA 0.201 4.547 4.350 -0.007 0.000 0.266 327 E C -2.339 174.279 176.600 0.031 0.000 1.009 327 E CA -2.169 54.274 56.400 0.072 0.000 0.902 327 E CB 0.345 30.066 29.700 0.035 0.000 0.972 327 E HN 0.269 nan 8.360 nan 0.000 0.439 328 P HA -0.122 nan 4.420 nan 0.000 0.262 328 P C -0.392 176.771 177.300 -0.228 0.000 1.182 328 P CA 0.066 62.944 63.100 -0.370 0.000 0.761 328 P CB 0.510 31.914 31.700 -0.493 0.000 0.795 329 L N 3.344 124.431 121.223 -0.226 0.000 2.480 329 L HA 0.255 4.591 4.340 -0.007 0.000 0.243 329 L C 0.079 176.865 176.870 -0.140 0.000 1.315 329 L CA 0.412 55.177 54.840 -0.124 0.000 1.231 329 L CB -1.260 40.761 42.059 -0.063 0.000 1.444 329 L HN 0.641 nan 8.230 nan 0.000 0.409 330 S N 2.970 118.582 115.700 -0.147 0.000 2.791 330 S HA -0.137 4.329 4.470 -0.007 0.000 0.855 330 S C -0.662 173.834 174.600 -0.174 0.000 0.833 330 S CA 0.159 58.279 58.200 -0.133 0.000 1.520 330 S CB -0.963 62.181 63.200 -0.093 0.000 1.092 330 S HN 0.805 nan 8.310 nan 0.000 0.298 331 I N 4.148 124.615 120.570 -0.171 0.000 2.474 331 I HA 0.796 4.962 4.170 -0.007 0.000 0.294 331 I C -0.388 175.605 176.117 -0.207 0.000 1.005 331 I CA -0.413 60.772 61.300 -0.191 0.000 1.113 331 I CB 2.038 39.928 38.000 -0.184 0.000 1.289 331 I HN 0.628 nan 8.210 nan 0.000 0.436 332 S N 7.886 123.433 115.700 -0.255 0.000 2.502 332 S HA 0.598 5.064 4.470 -0.007 0.000 0.304 332 S C -0.587 173.658 174.600 -0.592 0.000 1.097 332 S CA -0.602 57.324 58.200 -0.457 0.000 1.045 332 S CB 1.473 64.364 63.200 -0.515 0.000 1.019 332 S HN 0.394 nan 8.310 nan 0.000 0.481 333 I N 3.182 123.373 120.570 -0.630 0.000 2.336 333 I HA 0.411 4.577 4.170 -0.007 0.000 0.292 333 I C -1.060 174.670 176.117 -0.645 0.000 0.991 333 I CA -0.627 60.389 61.300 -0.472 0.000 1.227 333 I CB 0.477 38.308 38.000 -0.282 0.000 1.366 333 I HN 0.514 nan 8.210 nan 0.000 0.466 334 F N 3.969 123.850 119.950 -0.116 0.000 2.443 334 F HA 0.332 4.855 4.527 -0.007 0.000 0.369 334 F C 0.748 176.334 175.800 -0.358 0.000 1.090 334 F CA -0.561 57.300 58.000 -0.232 0.000 1.129 334 F CB 1.193 40.051 39.000 -0.237 0.000 1.367 334 F HN 0.293 nan 8.300 nan 0.000 0.465 335 T N 1.356 115.834 114.554 -0.127 0.000 2.899 335 T HA 0.185 4.531 4.350 -0.007 0.000 0.284 335 T C -0.160 174.397 174.700 -0.240 0.000 1.004 335 T CA -0.105 61.930 62.100 -0.108 0.000 1.043 335 T CB 0.748 69.595 68.868 -0.035 0.000 1.013 335 T HN 0.279 nan 8.240 nan 0.000 0.518 336 Y N 0.625 120.965 120.300 0.067 0.000 2.839 336 Y HA 0.446 4.992 4.550 -0.007 0.000 0.361 336 Y C 1.507 177.427 175.900 0.035 0.000 1.008 336 Y CA -0.647 57.487 58.100 0.057 0.000 1.534 336 Y CB -0.167 38.328 38.460 0.058 0.000 1.395 336 Y HN 1.030 nan 8.280 nan 0.000 0.534 337 G N 0.282 109.140 108.800 0.098 0.000 2.176 337 G HA2 -0.365 3.591 3.960 -0.007 0.000 0.252 337 G HA3 -0.365 3.591 3.960 -0.007 0.000 0.252 337 G C 0.964 175.905 174.900 0.068 0.000 1.024 337 G CA 0.876 46.017 45.100 0.068 0.000 0.755 337 G HN 0.571 nan 8.290 nan 0.000 0.507 338 T N -2.344 112.257 114.554 0.079 0.000 3.069 338 T HA 0.521 4.867 4.350 -0.007 0.000 0.252 338 T C 1.200 175.920 174.700 0.034 0.000 1.053 338 T CA 1.097 63.235 62.100 0.063 0.000 0.964 338 T CB 0.247 69.165 68.868 0.083 0.000 1.005 338 T HN 1.482 nan 8.240 nan 0.000 0.532 339 S N 0.030 115.741 115.700 0.019 0.000 2.549 339 S HA 0.547 5.013 4.470 -0.007 0.000 0.297 339 S C 0.497 175.096 174.600 -0.002 0.000 1.115 339 S CA -1.000 57.198 58.200 -0.003 0.000 1.059 339 S CB 2.270 65.453 63.200 -0.029 0.000 1.046 339 S HN 0.251 nan 8.310 nan 0.000 0.506 340 K N 0.910 121.308 120.400 -0.003 0.000 2.308 340 K HA 0.168 4.484 4.320 -0.007 0.000 0.197 340 K C 1.844 178.439 176.600 -0.009 0.000 1.049 340 K CA 0.102 56.391 56.287 0.003 0.000 0.991 340 K CB -0.039 32.471 32.500 0.017 0.000 0.836 340 K HN 0.540 nan 8.250 nan 0.000 0.500 341 K N 0.509 120.892 120.400 -0.029 0.000 2.057 341 K HA -0.063 4.252 4.320 -0.007 0.000 0.207 341 K C -0.075 176.497 176.600 -0.046 0.000 1.049 341 K CA 1.037 57.295 56.287 -0.047 0.000 0.931 341 K CB 0.071 32.511 32.500 -0.099 0.000 0.714 341 K HN 0.034 nan 8.250 nan 0.000 0.440 342 T N 1.074 115.598 114.554 -0.049 0.000 0.679 342 T HA -0.106 4.240 4.350 -0.007 0.000 0.761 342 T C -1.383 173.277 174.700 -0.065 0.000 0.989 342 T CA -0.289 61.783 62.100 -0.045 0.000 4.013 342 T CB -0.403 68.447 68.868 -0.031 0.000 2.270 342 T HN 0.309 nan 8.240 nan 0.000 0.397 343 E N 2.866 123.022 120.200 -0.073 0.000 2.820 343 E HA 0.267 4.613 4.350 -0.007 0.000 0.251 343 E C 0.945 177.492 176.600 -0.089 0.000 0.944 343 E CA 0.903 57.242 56.400 -0.101 0.000 0.955 343 E CB 0.149 29.777 29.700 -0.120 0.000 0.904 343 E HN 0.600 nan 8.360 nan 0.000 0.513 344 R N 2.083 122.523 120.500 -0.100 0.000 3.544 344 R HA -0.138 4.197 4.340 -0.007 0.000 0.333 344 R C -0.239 176.020 176.300 -0.068 0.000 1.125 344 R CA 1.207 57.257 56.100 -0.083 0.000 0.840 344 R CB -1.853 28.406 30.300 -0.069 0.000 1.503 344 R HN 0.789 nan 8.270 nan 0.000 0.478 345 E N -1.516 118.637 120.200 -0.079 0.000 2.583 345 E HA 0.219 4.565 4.350 -0.007 0.000 0.204 345 E C 1.041 177.577 176.600 -0.107 0.000 0.860 345 E CA 0.262 56.616 56.400 -0.077 0.000 1.473 345 E CB 0.207 29.866 29.700 -0.068 0.000 1.469 345 E HN 0.226 nan 8.360 nan 0.000 0.788 346 L N 1.208 122.357 121.223 -0.123 0.000 2.240 346 L HA -0.028 4.307 4.340 -0.007 0.000 0.211 346 L C 2.357 179.151 176.870 -0.127 0.000 1.106 346 L CA 0.320 55.071 54.840 -0.149 0.000 0.793 346 L CB 0.017 41.986 42.059 -0.149 0.000 0.927 346 L HN 0.143 nan 8.230 nan 0.000 0.446 347 L N 0.206 121.358 121.223 -0.118 0.000 2.093 347 L HA -0.177 4.159 4.340 -0.007 0.000 0.208 347 L C 2.348 179.173 176.870 -0.076 0.000 1.085 347 L CA 1.725 56.500 54.840 -0.108 0.000 0.755 347 L CB -0.361 41.627 42.059 -0.117 0.000 0.904 347 L HN 0.122 nan 8.230 nan 0.000 0.435 348 E N -1.037 119.120 120.200 -0.072 0.000 2.152 348 E HA -0.118 4.228 4.350 -0.007 0.000 0.192 348 E C 2.085 178.654 176.600 -0.052 0.000 0.983 348 E CA 1.129 57.497 56.400 -0.053 0.000 0.818 348 E CB -0.170 29.502 29.700 -0.047 0.000 0.758 348 E HN 0.342 nan 8.360 nan 0.000 0.467 349 V N -0.371 119.495 119.914 -0.079 0.000 2.427 349 V HA -0.211 3.905 4.120 -0.007 0.000 0.248 349 V C 2.255 178.327 176.094 -0.037 0.000 1.051 349 V CA 1.494 63.737 62.300 -0.095 0.000 1.048 349 V CB -0.316 31.388 31.823 -0.199 0.000 0.666 349 V HN 0.169 nan 8.190 nan 0.000 0.456 350 V N 0.501 120.418 119.914 0.004 0.000 2.453 350 V HA -0.205 3.911 4.120 -0.007 0.000 0.247 350 V C 1.953 178.126 176.094 0.132 0.000 1.048 350 V CA 2.187 64.574 62.300 0.144 0.000 1.049 350 V CB -0.985 30.860 31.823 0.036 0.000 0.672 350 V HN 0.606 nan 8.190 nan 0.000 0.457 351 N N -0.316 118.403 118.700 0.031 0.000 2.459 351 N HA -0.065 4.671 4.740 -0.007 0.000 0.181 351 N C 1.590 177.103 175.510 0.006 0.000 1.046 351 N CA 0.600 53.662 53.050 0.020 0.000 0.904 351 N CB 0.019 38.499 38.487 -0.011 0.000 0.964 351 N HN 0.460 nan 8.380 nan 0.000 0.444 352 K N -0.398 119.992 120.400 -0.017 0.000 2.354 352 K HA 0.176 4.492 4.320 -0.007 0.000 0.194 352 K C 0.334 176.878 176.600 -0.092 0.000 1.038 352 K CA 0.278 56.541 56.287 -0.039 0.000 1.052 352 K CB 0.520 33.000 32.500 -0.033 0.000 0.861 352 K HN 0.159 nan 8.250 nan 0.000 0.535 353 N N -0.363 118.242 118.700 -0.159 0.000 2.273 353 N HA 0.116 4.852 4.740 -0.007 0.000 0.192 353 N C -0.483 174.620 175.510 -0.677 0.000 1.132 353 N CA 0.339 53.131 53.050 -0.430 0.000 0.887 353 N CB 0.597 38.731 38.487 -0.589 0.000 1.048 353 N HN -0.073 nan 8.380 nan 0.000 0.490 354 F N 0.276 120.171 119.950 -0.093 0.000 2.551 354 F HA 0.365 4.887 4.527 -0.007 0.000 0.316 354 F C -0.303 175.498 175.800 0.001 0.000 1.089 354 F CA -1.306 56.651 58.000 -0.073 0.000 0.915 354 F CB 1.912 40.835 39.000 -0.128 0.000 1.186 354 F HN -0.288 nan 8.300 nan 0.000 0.456 355 D N 2.976 123.540 120.400 0.273 0.000 2.412 355 D HA 0.280 4.916 4.640 -0.007 0.000 0.276 355 D C -0.030 176.414 176.300 0.240 0.000 1.196 355 D CA -0.108 54.010 54.000 0.196 0.000 0.905 355 D CB 0.450 41.342 40.800 0.154 0.000 1.081 355 D HN 0.511 nan 8.370 nan 0.000 0.502 356 L N 2.267 123.618 121.223 0.213 0.000 2.798 356 L HA 0.162 4.497 4.340 -0.007 0.000 0.254 356 L C 1.105 178.142 176.870 0.279 0.000 1.176 356 L CA 0.190 55.171 54.840 0.236 0.000 0.991 356 L CB -0.468 41.682 42.059 0.151 0.000 1.225 356 L HN 0.037 nan 8.230 nan 0.000 0.420 357 R N 0.426 121.062 120.500 0.226 0.000 2.543 357 R HA 0.092 4.428 4.340 -0.007 0.000 0.277 357 R C -1.321 175.087 176.300 0.180 0.000 1.074 357 R CA -1.589 54.643 56.100 0.219 0.000 1.076 357 R CB 0.321 30.711 30.300 0.149 0.000 0.993 357 R HN -0.133 nan 8.270 nan 0.000 0.459 358 P HA -0.260 nan 4.420 nan 0.000 0.216 358 P C 1.238 178.584 177.300 0.077 0.000 1.167 358 P CA 1.830 64.948 63.100 0.030 0.000 0.914 358 P CB 0.060 31.729 31.700 -0.052 0.000 0.793 359 G N -0.827 108.023 108.800 0.083 0.000 2.440 359 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.218 359 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.218 359 G C 1.586 176.544 174.900 0.097 0.000 1.154 359 G CA 1.009 46.164 45.100 0.091 0.000 0.767 359 G HN 0.185 nan 8.290 nan 0.000 0.552 360 V N 1.162 121.144 119.914 0.114 0.000 2.427 360 V HA -0.127 3.989 4.120 -0.007 0.000 0.248 360 V C 2.759 178.945 176.094 0.153 0.000 1.051 360 V CA 1.312 63.690 62.300 0.131 0.000 1.048 360 V CB -0.402 31.513 31.823 0.153 0.000 0.666 360 V HN 0.395 nan 8.190 nan 0.000 0.456 361 I N 0.899 121.569 120.570 0.167 0.000 2.127 361 I HA -0.238 3.928 4.170 -0.007 0.000 0.241 361 I C 2.607 178.789 176.117 0.109 0.000 1.075 361 I CA 2.078 63.482 61.300 0.174 0.000 1.334 361 I CB -0.618 37.482 38.000 0.166 0.000 1.040 361 I HN 0.386 nan 8.210 nan 0.000 0.405 362 V N -0.319 119.653 119.914 0.097 0.000 2.490 362 V HA -0.251 3.865 4.120 -0.007 0.000 0.250 362 V C 2.565 178.661 176.094 0.003 0.000 1.061 362 V CA 1.814 64.148 62.300 0.057 0.000 1.064 362 V CB -0.827 31.034 31.823 0.064 0.000 0.670 362 V HN 0.408 nan 8.190 nan 0.000 0.461 363 R N 0.160 120.676 120.500 0.028 0.000 2.057 363 R HA -0.127 4.209 4.340 -0.007 0.000 0.229 363 R C 2.088 178.401 176.300 0.021 0.000 1.136 363 R CA 2.084 58.194 56.100 0.016 0.000 0.952 363 R CB -0.501 29.823 30.300 0.040 0.000 0.848 363 R HN 0.568 nan 8.270 nan 0.000 0.430 364 D N 0.702 121.135 120.400 0.054 0.000 2.144 364 D HA -0.106 4.530 4.640 -0.007 0.000 0.200 364 D C 1.696 177.951 176.300 -0.075 0.000 0.978 364 D CA 1.011 55.041 54.000 0.050 0.000 0.833 364 D CB -0.002 40.906 40.800 0.181 0.000 0.961 364 D HN 0.272 nan 8.370 nan 0.000 0.470 365 L N -0.003 121.161 121.223 -0.099 0.000 2.592 365 L HA 0.064 4.400 4.340 -0.007 0.000 0.227 365 L C 0.053 176.910 176.870 -0.023 0.000 1.127 365 L CA -0.097 54.669 54.840 -0.123 0.000 0.884 365 L CB -0.014 42.019 42.059 -0.043 0.000 1.065 365 L HN -0.091 nan 8.230 nan 0.000 0.457 366 D N 0.707 121.088 120.400 -0.031 0.000 2.689 366 D HA -0.201 4.435 4.640 -0.007 0.000 0.237 366 D C 0.765 177.048 176.300 -0.030 0.000 1.148 366 D CA 0.529 54.503 54.000 -0.044 0.000 0.656 366 D CB -0.957 39.809 40.800 -0.056 0.000 1.050 366 D HN 0.245 nan 8.370 nan 0.000 0.426 367 L N -0.458 120.761 121.223 -0.008 0.000 2.650 367 L HA -0.005 4.331 4.340 -0.007 0.000 0.235 367 L C 2.101 178.939 176.870 -0.054 0.000 1.149 367 L CA 0.496 55.381 54.840 0.075 0.000 0.887 367 L CB -0.088 42.097 42.059 0.211 0.000 1.021 367 L HN 0.036 nan 8.230 nan 0.000 0.441 368 K N -0.011 120.245 120.400 -0.239 0.000 2.374 368 K HA 0.056 4.372 4.320 -0.007 0.000 0.196 368 K C 0.504 177.074 176.600 -0.050 0.000 1.023 368 K CA -0.084 56.033 56.287 -0.284 0.000 1.103 368 K CB 0.428 32.707 32.500 -0.369 0.000 0.848 368 K HN 0.008 nan 8.250 nan 0.000 0.528 369 K N 2.186 122.547 120.400 -0.065 0.000 2.218 369 K HA 0.098 4.414 4.320 -0.007 0.000 0.276 369 K C -2.429 174.113 176.600 -0.097 0.000 1.022 369 K CA -2.145 54.101 56.287 -0.069 0.000 0.946 369 K CB 0.801 33.245 32.500 -0.094 0.000 1.000 369 K HN -0.190 nan 8.250 nan 0.000 0.468 370 P HA 0.045 nan 4.420 nan 0.000 0.238 370 P C -0.173 177.080 177.300 -0.077 0.000 1.794 370 P CA 0.084 63.180 63.100 -0.007 0.000 1.088 370 P CB -0.171 31.554 31.700 0.041 0.000 1.923 371 I N -2.403 118.025 120.570 -0.237 0.000 4.154 371 I HA 0.103 4.269 4.170 -0.007 0.000 0.334 371 I C 0.708 176.756 176.117 -0.115 0.000 1.371 371 I CA -0.395 60.820 61.300 -0.142 0.000 1.110 371 I CB -0.866 37.068 38.000 -0.109 0.000 1.085 371 I HN -0.131 nan 8.210 nan 0.000 0.398 372 Y N 2.238 122.589 120.300 0.084 0.000 2.256 372 Y HA -0.166 4.380 4.550 -0.006 0.000 0.288 372 Y C 2.922 178.827 175.900 0.009 0.000 1.155 372 Y CA 2.023 60.153 58.100 0.049 0.000 1.203 372 Y CB -0.656 37.855 38.460 0.085 0.000 0.980 372 Y HN 0.368 nan 8.280 nan 0.000 0.530 373 Q N 1.263 121.147 119.800 0.139 0.000 2.079 373 Q HA -0.202 4.133 4.340 -0.007 0.000 0.200 373 Q C 1.954 177.980 176.000 0.043 0.000 0.974 373 Q CA 1.854 57.698 55.803 0.067 0.000 0.840 373 Q CB -0.072 28.672 28.738 0.010 0.000 0.898 373 Q HN 0.628 nan 8.270 nan 0.000 0.430 374 K N -1.264 119.177 120.400 0.070 0.000 2.439 374 K HA -0.015 4.301 4.320 -0.007 0.000 0.197 374 K C 1.577 178.278 176.600 0.169 0.000 1.041 374 K CA 1.373 57.741 56.287 0.136 0.000 0.970 374 K CB -0.007 32.594 32.500 0.168 0.000 0.773 374 K HN -0.056 nan 8.250 nan 0.000 0.479 375 T N 0.330 114.868 114.554 -0.027 0.000 3.067 375 T HA 0.188 4.534 4.350 -0.007 0.000 0.257 375 T C 1.565 175.954 174.700 -0.518 0.000 1.105 375 T CA 0.574 62.415 62.100 -0.431 0.000 1.104 375 T CB -0.044 68.456 68.868 -0.614 0.000 0.925 375 T HN 0.417 nan 8.240 nan 0.000 0.498 376 A N -0.321 122.405 122.820 -0.155 0.000 2.239 376 A HA 0.310 4.626 4.320 -0.007 0.000 0.209 376 A C 0.991 178.564 177.584 -0.018 0.000 1.171 376 A CA -0.008 52.019 52.037 -0.015 0.000 0.768 376 A CB -0.695 18.334 19.000 0.049 0.000 0.790 376 A HN 0.542 nan 8.150 nan 0.000 0.478 377 C N -3.567 115.686 119.300 -0.079 0.000 3.239 377 C HA 0.508 4.964 4.460 -0.007 0.000 0.329 377 C C -0.715 174.171 174.990 -0.173 0.000 1.252 377 C CA -0.459 58.434 59.018 -0.209 0.000 1.323 377 C CB -0.028 27.478 27.740 -0.390 0.000 1.663 377 C HN 0.875 nan 8.230 nan 0.000 0.487 378 Y N 1.871 122.137 120.300 -0.057 0.000 4.490 378 Y HA -0.065 4.482 4.550 -0.006 0.000 0.233 378 Y C 0.830 176.279 175.900 -0.752 0.000 1.101 378 Y CA 2.272 60.215 58.100 -0.263 0.000 2.010 378 Y CB -1.730 36.667 38.460 -0.106 0.000 1.622 378 Y HN 2.262 nan 8.280 nan 0.000 0.675 379 G N -1.241 107.344 108.800 -0.358 0.000 2.777 379 G HA2 -0.121 3.835 3.960 -0.007 0.000 0.686 379 G HA3 -0.121 3.835 3.960 -0.007 0.000 0.686 379 G C 0.004 174.905 174.900 0.002 0.000 1.177 379 G CA -0.128 44.861 45.100 -0.184 0.000 0.775 379 G HN 0.418 nan 8.290 nan 0.000 0.613 380 H N 0.447 119.393 119.070 -0.206 0.000 2.482 380 H HA 0.308 4.860 4.556 -0.007 0.000 0.286 380 H C 1.015 176.232 175.328 -0.185 0.000 1.017 380 H CA 1.370 57.190 56.048 -0.379 0.000 1.322 380 H CB 0.120 29.446 29.762 -0.727 0.000 1.426 380 H HN 0.419 nan 8.280 nan 0.000 0.546 381 F N -0.885 119.281 119.950 0.360 0.000 2.480 381 F HA 0.553 5.076 4.527 -0.007 0.000 0.329 381 F C 1.313 177.309 175.800 0.326 0.000 1.091 381 F CA -0.298 57.919 58.000 0.362 0.000 0.972 381 F CB 1.934 41.082 39.000 0.246 0.000 1.150 381 F HN 0.206 nan 8.300 nan 0.000 0.467 382 G N 1.897 110.996 108.800 0.498 0.000 2.905 382 G HA2 -0.182 3.774 3.960 -0.007 0.000 0.199 382 G HA3 -0.182 3.774 3.960 -0.007 0.000 0.199 382 G C 0.221 175.241 174.900 0.200 0.000 1.370 382 G CA -0.913 44.384 45.100 0.327 0.000 0.966 382 G HN 0.520 nan 8.290 nan 0.000 0.522 383 R N 2.037 122.642 120.500 0.175 0.000 2.421 383 R HA 0.375 4.711 4.340 -0.007 0.000 0.305 383 R C 1.923 178.125 176.300 -0.163 0.000 1.039 383 R CA 0.525 56.601 56.100 -0.039 0.000 1.003 383 R CB 0.853 31.046 30.300 -0.179 0.000 0.959 383 R HN 0.564 nan 8.270 nan 0.000 0.427 384 S N 2.209 117.807 115.700 -0.170 0.000 2.469 384 S HA -0.189 4.277 4.470 -0.007 0.000 0.238 384 S C 1.368 175.775 174.600 -0.322 0.000 0.998 384 S CA 1.186 59.277 58.200 -0.181 0.000 0.957 384 S CB -0.160 62.974 63.200 -0.110 0.000 0.764 384 S HN 0.801 nan 8.310 nan 0.000 0.514 385 E N 0.012 119.905 120.200 -0.512 0.000 2.515 385 E HA -0.003 4.343 4.350 -0.007 0.000 0.201 385 E C -0.640 175.540 176.600 -0.700 0.000 1.071 385 E CA 0.071 56.119 56.400 -0.588 0.000 0.880 385 E CB -0.331 28.983 29.700 -0.643 0.000 0.828 385 E HN 0.555 nan 8.360 nan 0.000 0.540 386 F N 0.723 120.336 119.950 -0.562 0.000 2.421 386 F HA 0.326 4.849 4.527 -0.006 0.000 0.337 386 F C -1.515 173.684 175.800 -1.002 0.000 1.105 386 F CA -3.282 54.089 58.000 -1.048 0.000 1.049 386 F CB 1.233 39.199 39.000 -1.724 0.000 1.139 386 F HN -0.244 nan 8.300 nan 0.000 0.479 387 P HA -0.226 nan 4.420 nan 0.000 0.217 387 P C 1.297 178.360 177.300 -0.394 0.000 1.162 387 P CA 2.292 65.153 63.100 -0.399 0.000 0.901 387 P CB -0.164 31.400 31.700 -0.227 0.000 0.793 388 W N -0.299 120.844 121.300 -0.263 0.000 2.538 388 W HA 0.017 4.674 4.660 -0.005 0.000 0.254 388 W C 1.109 177.673 176.519 0.075 0.000 1.249 388 W CA 0.499 57.684 57.345 -0.266 0.000 1.253 388 W CB -1.235 28.170 29.460 -0.092 0.000 1.130 388 W HN -0.070 nan 8.180 nan 0.000 0.618 389 E N 0.827 120.942 120.200 -0.142 0.000 2.474 389 E HA 0.073 4.419 4.350 -0.007 0.000 0.195 389 E C -0.010 176.652 176.600 0.103 0.000 1.039 389 E CA 0.135 56.565 56.400 0.051 0.000 0.881 389 E CB 0.357 30.025 29.700 -0.053 0.000 0.970 389 E HN 0.139 nan 8.360 nan 0.000 0.486 390 V N 4.006 123.987 119.914 0.112 0.000 2.348 390 V HA 0.176 4.292 4.120 -0.007 0.000 0.270 390 V C -2.276 174.057 176.094 0.398 0.000 1.037 390 V CA -1.846 60.555 62.300 0.167 0.000 0.872 390 V CB 0.786 32.662 31.823 0.089 0.000 1.002 390 V HN -0.063 nan 8.190 nan 0.000 0.464 391 P HA 0.101 nan 4.420 nan 0.000 0.264 391 P C -0.238 177.215 177.300 0.256 0.000 1.193 391 P CA -0.053 63.211 63.100 0.274 0.000 0.763 391 P CB 0.570 32.365 31.700 0.159 0.000 0.810 392 K N 2.697 123.197 120.400 0.167 0.000 2.126 392 K HA 0.092 4.408 4.320 -0.007 0.000 0.257 392 K C 1.075 177.670 176.600 -0.007 0.000 1.007 392 K CA -0.345 55.970 56.287 0.047 0.000 0.928 392 K CB 0.571 32.884 32.500 -0.312 0.000 1.013 392 K HN 0.137 nan 8.250 nan 0.000 0.473 393 K N 1.893 122.277 120.400 -0.028 0.000 2.001 393 K HA -0.070 4.246 4.320 -0.007 0.000 0.214 393 K C -0.191 176.409 176.600 0.002 0.000 1.050 393 K CA 1.276 57.554 56.287 -0.014 0.000 0.934 393 K CB -0.498 31.986 32.500 -0.026 0.000 0.718 393 K HN 0.550 nan 8.250 nan 0.000 0.443 394 L N 0.268 121.452 121.223 -0.066 0.000 2.706 394 L HA -0.158 4.178 4.340 -0.007 0.000 0.666 394 L C 0.165 177.148 176.870 0.188 0.000 1.021 394 L CA -0.534 54.316 54.840 0.016 0.000 1.360 394 L CB -1.364 40.760 42.059 0.108 0.000 1.957 394 L HN -0.014 nan 8.230 nan 0.000 0.920 395 V N 2.323 122.292 119.914 0.091 0.000 3.444 395 V HA -0.014 4.102 4.120 -0.007 0.000 0.271 395 V C 1.028 177.283 176.094 0.268 0.000 1.188 395 V CA 1.054 63.413 62.300 0.097 0.000 1.168 395 V CB -0.927 30.903 31.823 0.012 0.000 0.810 395 V HN 0.620 nan 8.190 nan 0.000 0.500 396 F N 0.000 119.912 119.950 -0.063 0.000 2.286 396 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 396 F CA 0.000 57.973 58.000 -0.045 0.000 1.383 396 F CB 0.000 38.980 39.000 -0.034 0.000 1.145 396 F HN 0.000 nan 8.300 nan 0.000 0.574