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 1nf7_1_B DATA FIRST_RESID 10 DATA SEQUENCE TSYVPDDGLT AQQLFNCGDG LTYNDFLILP GYIDFTADQV DLTSALTKKI DATA SEQUENCE TLKTPLVSSP MDTVTEAGMA IAMALTGGIG FIHHNCTPEF QANEVRKVKK DATA SEQUENCE YEQGFITDPV VLSPKXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXGIIS DATA SEQUENCE SRDIDFLXXX EHDCFLEEIM TKREDLVVAP AGITLKEANE ILQRSKKGKL DATA SEQUENCE PIVNEDDELV AIIARTXLKK NRDYPLASKD AKKQLLCGAA IGTHEDDKYR DATA SEQUENCE LDLLAQAGVD VVVLDSSQGN SIFQINMIKY IKDKYPNLQV IGGNVVTAAQ DATA SEQUENCE AKNLIDAGVD ALRVGMGSGS ICITQEVLAC GRPQATAVYK VSEYARRFGV DATA SEQUENCE PVIADGGIQN VGHIAKALAL GASTVMMGSL LAATTEAPGE YFFSDGIRLK DATA SEQUENCE KYRGMGSLDA MXXXXXXXXX XXXXXXXIKV AQGVSGAVQD KGSIHKFVPY DATA SEQUENCE LIAGIQHSCQ DIGAKSLTQV RAMMYSGELK FEKRTSSAQV EGGVHSLHSY DATA SEQUENCE EKRLF 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.748 174.700 0.080 0.000 1.109 10 T CA 0.000 62.129 62.100 0.049 0.000 1.349 10 T CB 0.000 68.902 68.868 0.057 0.000 0.612 11 S N 0.601 116.349 115.700 0.080 0.000 3.667 11 S HA -0.235 4.235 4.470 0.000 0.000 0.405 11 S C 0.259 174.931 174.600 0.121 0.000 0.913 11 S CA 1.154 59.395 58.200 0.069 0.000 1.288 11 S CB -1.826 61.398 63.200 0.040 0.000 0.905 11 S HN 0.681 nan 8.310 nan 0.000 0.550 12 Y N 4.152 124.449 120.300 -0.006 0.000 2.576 12 Y HA 0.436 4.986 4.550 0.000 0.000 0.282 12 Y C 1.330 177.227 175.900 -0.004 0.000 1.139 12 Y CA 1.721 59.819 58.100 -0.005 0.000 1.265 12 Y CB 0.092 38.550 38.460 -0.002 0.000 1.376 12 Y HN 1.939 nan 8.280 nan 0.000 0.511 13 V N 0.384 120.146 119.914 -0.254 0.000 3.548 13 V HA -0.149 3.971 4.120 0.000 0.000 0.496 13 V C -3.112 172.598 176.094 -0.640 0.000 0.682 13 V CA -0.940 61.170 62.300 -0.316 0.000 2.033 13 V CB -1.739 29.958 31.823 -0.210 0.000 2.463 13 V HN 0.298 nan 8.190 nan 0.000 0.506 14 P HA 0.346 nan 4.420 nan 0.000 0.272 14 P C -0.061 177.133 177.300 -0.176 0.000 1.240 14 P CA 0.230 63.191 63.100 -0.231 0.000 0.791 14 P CB 0.346 32.051 31.700 0.008 0.000 0.978 15 D N 0.009 120.359 120.400 -0.084 0.000 2.934 15 D HA 0.031 4.671 4.640 0.000 0.000 0.237 15 D C -0.310 175.981 176.300 -0.016 0.000 1.158 15 D CA -0.203 53.769 54.000 -0.047 0.000 0.971 15 D CB -0.942 39.856 40.800 -0.003 0.000 1.123 15 D HN 0.294 nan 8.370 nan 0.000 0.467 16 D N 0.584 120.969 120.400 -0.025 0.000 2.399 16 D HA 0.427 5.067 4.640 0.000 0.000 0.241 16 D C 0.459 176.760 176.300 0.001 0.000 1.133 16 D CA 0.061 54.057 54.000 -0.006 0.000 0.890 16 D CB 0.887 41.681 40.800 -0.010 0.000 1.201 16 D HN 0.282 nan 8.370 nan 0.000 0.432 17 G N 0.619 109.428 108.800 0.016 0.000 2.627 17 G HA2 0.110 4.070 3.960 0.000 0.000 0.680 17 G HA3 0.110 4.070 3.960 0.000 0.000 0.680 17 G C -1.110 173.820 174.900 0.050 0.000 1.341 17 G CA -0.763 44.356 45.100 0.031 0.000 0.835 17 G HN 0.581 nan 8.290 nan 0.000 0.643 18 L N 0.880 122.151 121.223 0.079 0.000 2.379 18 L HA 0.690 5.030 4.340 0.000 0.000 0.269 18 L C 0.983 177.947 176.870 0.157 0.000 1.084 18 L CA -0.639 54.245 54.840 0.072 0.000 0.802 18 L CB 1.733 43.808 42.059 0.028 0.000 1.175 18 L HN 0.668 nan 8.230 nan 0.000 0.448 19 T N 0.815 115.420 114.554 0.085 0.000 2.925 19 T HA 0.310 4.660 4.350 0.000 0.000 0.285 19 T C 1.004 175.664 174.700 -0.067 0.000 1.021 19 T CA 0.034 62.209 62.100 0.125 0.000 1.042 19 T CB 1.883 70.801 68.868 0.084 0.000 1.037 19 T HN 0.729 nan 8.240 nan 0.000 0.481 20 A N 1.900 124.646 122.820 -0.124 0.000 1.896 20 A HA -0.255 4.065 4.320 0.000 0.000 0.220 20 A C 2.187 179.509 177.584 -0.437 0.000 1.206 20 A CA 2.560 54.296 52.037 -0.502 0.000 0.647 20 A CB -1.108 17.607 19.000 -0.476 0.000 0.828 20 A HN 0.896 nan 8.150 nan 0.000 0.455 21 Q N -0.828 118.874 119.800 -0.163 0.000 1.943 21 Q HA -0.335 4.005 4.340 0.000 0.000 0.213 21 Q C 2.261 178.189 176.000 -0.120 0.000 1.017 21 Q CA 2.883 58.670 55.803 -0.026 0.000 0.874 21 Q CB -0.409 28.375 28.738 0.076 0.000 0.960 21 Q HN 0.765 nan 8.270 nan 0.000 0.417 22 Q N -0.869 118.859 119.800 -0.121 0.000 2.449 22 Q HA -0.188 4.152 4.340 0.000 0.000 0.214 22 Q C 1.548 177.383 176.000 -0.275 0.000 0.986 22 Q CA 1.210 56.926 55.803 -0.144 0.000 0.893 22 Q CB -0.022 28.657 28.738 -0.100 0.000 0.940 22 Q HN 0.455 nan 8.270 nan 0.000 0.477 23 L N -1.295 119.632 121.223 -0.492 0.000 2.515 23 L HA 0.192 4.532 4.340 0.000 0.000 0.223 23 L C 0.322 176.540 176.870 -1.086 0.000 1.079 23 L CA 1.011 55.333 54.840 -0.862 0.000 0.857 23 L CB 0.442 41.736 42.059 -1.275 0.000 1.050 23 L HN 0.169 nan 8.230 nan 0.000 0.476 24 F N -1.825 117.866 119.950 -0.430 0.000 2.772 24 F HA 0.351 4.878 4.527 0.000 0.000 0.316 24 F C 1.140 176.870 175.800 -0.118 0.000 1.114 24 F CA -0.274 57.519 58.000 -0.345 0.000 1.191 24 F CB -0.296 38.363 39.000 -0.568 0.000 1.065 24 F HN 0.011 nan 8.300 nan 0.000 0.534 25 N N -0.934 117.781 118.700 0.025 0.000 2.351 25 N HA 0.198 4.938 4.740 0.000 0.000 0.254 25 N C 0.457 175.982 175.510 0.024 0.000 1.241 25 N CA 0.030 53.134 53.050 0.090 0.000 0.883 25 N CB 0.369 38.940 38.487 0.140 0.000 1.202 25 N HN 0.169 nan 8.380 nan 0.000 0.512 26 C N -1.892 117.399 119.300 -0.014 0.000 2.823 26 C HA 0.532 4.992 4.460 0.000 0.000 0.271 26 C C 1.583 176.564 174.990 -0.015 0.000 1.880 26 C CA 0.411 59.415 59.018 -0.023 0.000 1.844 26 C CB 0.296 28.005 27.740 -0.052 0.000 1.511 26 C HN 0.530 nan 8.230 nan 0.000 0.770 27 G N 0.111 108.897 108.800 -0.023 0.000 4.569 27 G HA2 -0.010 3.950 3.960 0.000 0.000 0.221 27 G HA3 -0.010 3.950 3.960 0.000 0.000 0.221 27 G C 0.052 174.939 174.900 -0.020 0.000 0.778 27 G CA 0.268 45.359 45.100 -0.015 0.000 1.115 27 G HN 0.345 nan 8.290 nan 0.000 0.774 28 D N 1.072 121.452 120.400 -0.033 0.000 2.213 28 D HA 0.171 4.811 4.640 0.000 0.000 0.205 28 D C 1.689 177.977 176.300 -0.021 0.000 0.961 28 D CA 1.463 55.443 54.000 -0.034 0.000 0.853 28 D CB 0.119 40.885 40.800 -0.057 0.000 0.967 28 D HN 1.131 nan 8.370 nan 0.000 0.496 29 G N 1.615 110.406 108.800 -0.014 0.000 2.438 29 G HA2 -0.136 3.824 3.960 0.000 0.000 0.272 29 G HA3 -0.136 3.824 3.960 0.000 0.000 0.272 29 G C -0.346 174.557 174.900 0.005 0.000 0.991 29 G CA 0.075 45.175 45.100 0.000 0.000 1.348 29 G HN 0.185 nan 8.290 nan 0.000 0.483 30 L N 0.425 121.661 121.223 0.022 0.000 2.334 30 L HA 0.977 5.317 4.340 0.000 0.000 0.270 30 L C 0.812 177.720 176.870 0.063 0.000 1.018 30 L CA -0.766 54.105 54.840 0.051 0.000 0.811 30 L CB 1.045 43.136 42.059 0.053 0.000 1.271 30 L HN 0.499 nan 8.230 nan 0.000 0.443 31 T N -3.271 111.324 114.554 0.068 0.000 2.889 31 T HA 0.434 4.785 4.350 0.000 0.000 0.278 31 T C 0.991 175.764 174.700 0.121 0.000 0.995 31 T CA -0.286 61.788 62.100 -0.043 0.000 0.966 31 T CB 0.286 69.113 68.868 -0.068 0.000 1.237 31 T HN 0.408 nan 8.240 nan 0.000 0.591 32 Y N 0.847 121.173 120.300 0.044 0.000 2.151 32 Y HA -0.099 4.451 4.550 0.000 0.000 0.284 32 Y C 2.623 178.377 175.900 -0.243 0.000 1.166 32 Y CA 1.213 59.205 58.100 -0.179 0.000 1.163 32 Y CB -0.946 37.011 38.460 -0.838 0.000 0.974 32 Y HN 0.532 nan 8.280 nan 0.000 0.511 33 N N 0.180 118.918 118.700 0.063 0.000 2.609 33 N HA -0.126 4.614 4.740 0.000 0.000 0.190 33 N C 0.453 176.023 175.510 0.100 0.000 1.157 33 N CA 0.920 54.040 53.050 0.116 0.000 0.918 33 N CB -0.180 38.403 38.487 0.161 0.000 0.978 33 N HN 0.512 nan 8.380 nan 0.000 0.448 34 D N -0.201 120.303 120.400 0.173 0.000 2.339 34 D HA 0.053 4.693 4.640 0.000 0.000 0.217 34 D C 0.200 176.692 176.300 0.321 0.000 1.050 34 D CA 0.237 54.370 54.000 0.221 0.000 0.856 34 D CB 0.413 41.342 40.800 0.216 0.000 0.922 34 D HN 0.229 nan 8.370 nan 0.000 0.518 35 F N -1.075 118.954 119.950 0.132 0.000 2.745 35 F HA 0.576 5.103 4.527 0.000 0.000 0.316 35 F C -1.562 174.356 175.800 0.196 0.000 1.155 35 F CA -1.244 56.848 58.000 0.154 0.000 0.937 35 F CB 1.005 40.116 39.000 0.185 0.000 1.361 35 F HN -0.384 nan 8.300 nan 0.000 0.472 36 L N 0.806 122.167 121.223 0.231 0.000 2.194 36 L HA 0.650 4.990 4.340 0.000 0.000 0.248 36 L C -1.237 175.773 176.870 0.233 0.000 1.071 36 L CA -1.247 53.648 54.840 0.092 0.000 0.901 36 L CB 2.575 44.669 42.059 0.057 0.000 1.497 36 L HN 0.626 nan 8.230 nan 0.000 0.442 37 I N 1.736 122.337 120.570 0.051 0.000 2.476 37 I HA 0.191 4.361 4.170 0.000 0.000 0.281 37 I C -0.963 175.098 176.117 -0.093 0.000 1.040 37 I CA -0.717 60.524 61.300 -0.099 0.000 1.094 37 I CB 1.827 39.759 38.000 -0.113 0.000 1.219 37 I HN 0.203 nan 8.210 nan 0.000 0.450 38 L N 9.054 130.215 121.223 -0.104 0.000 2.540 38 L HA 0.110 4.450 4.340 0.000 0.000 0.276 38 L C -1.530 175.302 176.870 -0.063 0.000 1.212 38 L CA -0.690 54.113 54.840 -0.062 0.000 0.893 38 L CB -0.650 41.379 42.059 -0.051 0.000 1.138 38 L HN 0.379 nan 8.230 nan 0.000 0.491 39 P HA 0.199 nan 4.420 nan 0.000 0.271 39 P C -0.142 177.149 177.300 -0.015 0.000 1.233 39 P CA -0.194 62.889 63.100 -0.028 0.000 0.789 39 P CB 1.075 32.761 31.700 -0.023 0.000 0.951 40 G N -0.287 108.513 108.800 0.000 0.000 3.356 40 G HA2 0.339 4.299 3.960 0.000 0.000 0.178 40 G HA3 0.339 4.299 3.960 0.000 0.000 0.178 40 G C -1.670 173.283 174.900 0.087 0.000 1.130 40 G CA -0.218 44.906 45.100 0.041 0.000 0.800 40 G HN 0.511 nan 8.290 nan 0.000 0.669 41 Y N 0.255 120.533 120.300 -0.036 0.000 2.335 41 Y HA 0.732 5.282 4.550 0.000 0.000 0.338 41 Y C -0.600 175.229 175.900 -0.119 0.000 0.977 41 Y CA -1.317 56.748 58.100 -0.058 0.000 1.114 41 Y CB 1.292 39.735 38.460 -0.029 0.000 1.182 41 Y HN 0.229 nan 8.280 nan 0.000 0.463 42 I N 6.632 126.697 120.570 -0.840 0.000 2.321 42 I HA 0.236 4.406 4.170 0.000 0.000 0.291 42 I C -0.785 174.622 176.117 -1.183 0.000 0.998 42 I CA -0.106 60.623 61.300 -0.952 0.000 1.227 42 I CB 1.159 38.773 38.000 -0.643 0.000 1.368 42 I HN 0.705 nan 8.210 nan 0.000 0.466 43 D N 7.108 126.905 120.400 -1.004 0.000 3.007 43 D HA 0.184 4.824 4.640 0.000 0.000 0.363 43 D C -0.762 175.452 176.300 -0.143 0.000 1.474 43 D CA -0.166 53.546 54.000 -0.479 0.000 0.767 43 D CB -0.018 40.684 40.800 -0.163 0.000 1.227 43 D HN 0.272 nan 8.370 nan 0.000 0.471 44 F N -1.914 117.957 119.950 -0.132 0.000 2.793 44 F HA 0.494 5.021 4.527 0.000 0.000 0.316 44 F C -0.768 174.979 175.800 -0.088 0.000 1.147 44 F CA -1.261 56.689 58.000 -0.084 0.000 0.930 44 F CB 0.391 39.351 39.000 -0.066 0.000 1.277 44 F HN -0.136 nan 8.300 nan 0.000 0.443 45 T N -0.473 114.181 114.554 0.168 0.000 2.913 45 T HA 0.586 4.936 4.350 0.000 0.000 0.287 45 T C 1.072 175.849 174.700 0.130 0.000 1.008 45 T CA -0.175 61.963 62.100 0.063 0.000 1.067 45 T CB 1.576 70.457 68.868 0.022 0.000 0.996 45 T HN 1.285 nan 8.240 nan 0.000 0.513 46 A N 2.351 125.167 122.820 -0.006 0.000 1.903 46 A HA -0.214 4.106 4.320 0.000 0.000 0.219 46 A C 2.044 179.572 177.584 -0.093 0.000 1.191 46 A CA 2.036 54.016 52.037 -0.096 0.000 0.638 46 A CB -1.064 17.669 19.000 -0.444 0.000 0.823 46 A HN 1.016 nan 8.150 nan 0.000 0.451 47 D N -0.491 119.855 120.400 -0.090 0.000 2.384 47 D HA -0.176 4.464 4.640 0.000 0.000 0.222 47 D C 1.452 177.729 176.300 -0.039 0.000 0.976 47 D CA 1.144 55.104 54.000 -0.067 0.000 0.915 47 D CB -0.560 40.213 40.800 -0.044 0.000 0.896 47 D HN 0.692 nan 8.370 nan 0.000 0.523 48 Q N 0.170 119.962 119.800 -0.013 0.000 2.425 48 Q HA 0.119 4.459 4.340 0.000 0.000 0.204 48 Q C 0.216 176.155 176.000 -0.103 0.000 0.933 48 Q CA -0.066 55.714 55.803 -0.038 0.000 0.939 48 Q CB 1.032 29.767 28.738 -0.005 0.000 1.044 48 Q HN 0.154 nan 8.270 nan 0.000 0.513 49 V N 2.528 122.388 119.914 -0.089 0.000 2.470 49 V HA -0.002 4.118 4.120 0.000 0.000 0.276 49 V C -0.124 175.914 176.094 -0.093 0.000 1.040 49 V CA -0.315 61.913 62.300 -0.120 0.000 1.008 49 V CB 0.759 32.541 31.823 -0.069 0.000 0.990 49 V HN 0.132 nan 8.190 nan 0.000 0.477 50 D N 4.528 124.869 120.400 -0.099 0.000 2.280 50 D HA 0.270 4.910 4.640 0.000 0.000 0.243 50 D C 0.558 176.826 176.300 -0.053 0.000 1.129 50 D CA -0.183 53.776 54.000 -0.068 0.000 0.848 50 D CB 1.138 41.898 40.800 -0.067 0.000 1.107 50 D HN 0.431 nan 8.370 nan 0.000 0.471 51 L N 2.760 123.958 121.223 -0.041 0.000 2.628 51 L HA 0.143 4.483 4.340 0.000 0.000 0.229 51 L C 0.680 177.539 176.870 -0.020 0.000 1.137 51 L CA -0.148 54.672 54.840 -0.032 0.000 0.909 51 L CB -0.307 41.730 42.059 -0.037 0.000 1.137 51 L HN 0.383 nan 8.230 nan 0.000 0.470 52 T N 1.421 115.964 114.554 -0.018 0.000 2.891 52 T HA 0.119 4.469 4.350 0.000 0.000 0.296 52 T C 0.427 175.126 174.700 -0.002 0.000 1.025 52 T CA 0.395 62.490 62.100 -0.009 0.000 1.149 52 T CB 0.196 69.057 68.868 -0.011 0.000 1.007 52 T HN 0.484 nan 8.240 nan 0.000 0.528 53 S N 0.874 116.576 115.700 0.005 0.000 2.570 53 S HA 0.751 5.221 4.470 0.000 0.000 0.270 53 S C -0.760 173.851 174.600 0.018 0.000 1.149 53 S CA -1.189 57.019 58.200 0.013 0.000 0.837 53 S CB 1.738 64.947 63.200 0.016 0.000 1.124 53 S HN 0.940 nan 8.310 nan 0.000 0.465 54 A N 0.869 123.702 122.820 0.023 0.000 2.309 54 A HA 0.727 5.047 4.320 0.000 0.000 0.298 54 A C 0.504 178.108 177.584 0.034 0.000 1.165 54 A CA -0.735 51.317 52.037 0.026 0.000 0.821 54 A CB 0.576 19.590 19.000 0.023 0.000 1.102 54 A HN 1.218 nan 8.150 nan 0.000 0.500 55 L N 2.341 123.589 121.223 0.042 0.000 2.357 55 L HA 0.245 4.586 4.340 0.000 0.000 0.211 55 L C 0.972 177.878 176.870 0.060 0.000 1.075 55 L CA 1.932 56.808 54.840 0.060 0.000 0.830 55 L CB 0.121 42.231 42.059 0.085 0.000 0.996 55 L HN 0.918 nan 8.230 nan 0.000 0.467 56 T N -5.865 108.718 114.554 0.048 0.000 2.731 56 T HA 0.245 4.595 4.350 0.000 0.000 0.300 56 T C 0.567 175.286 174.700 0.031 0.000 1.283 56 T CA -0.693 61.433 62.100 0.044 0.000 1.005 56 T CB 1.125 70.024 68.868 0.052 0.000 1.420 56 T HN -0.093 nan 8.240 nan 0.000 0.503 57 K N 0.048 120.465 120.400 0.028 0.000 2.152 57 K HA -0.056 4.264 4.320 0.000 0.000 0.206 57 K C 1.643 178.254 176.600 0.017 0.000 1.048 57 K CA 1.166 57.466 56.287 0.022 0.000 0.933 57 K CB -0.016 32.497 32.500 0.023 0.000 0.721 57 K HN 0.324 nan 8.250 nan 0.000 0.447 58 K N -0.235 120.177 120.400 0.019 0.000 2.365 58 K HA 0.215 4.535 4.320 0.000 0.000 0.195 58 K C 0.941 177.548 176.600 0.011 0.000 1.079 58 K CA 0.291 56.585 56.287 0.013 0.000 0.979 58 K CB 0.659 33.166 32.500 0.012 0.000 0.929 58 K HN 0.079 nan 8.250 nan 0.000 0.523 59 I N 1.543 122.123 120.570 0.016 0.000 2.488 59 I HA 0.172 4.342 4.170 0.000 0.000 0.299 59 I C -0.280 175.847 176.117 0.017 0.000 0.984 59 I CA -0.266 61.043 61.300 0.014 0.000 1.250 59 I CB 1.815 39.825 38.000 0.017 0.000 1.389 59 I HN -0.179 nan 8.210 nan 0.000 0.488 60 T N 6.079 120.640 114.554 0.012 0.000 2.921 60 T HA 0.540 4.890 4.350 0.000 0.000 0.297 60 T C -0.414 174.292 174.700 0.010 0.000 1.013 60 T CA -0.541 61.567 62.100 0.013 0.000 0.990 60 T CB 1.447 70.320 68.868 0.008 0.000 1.023 60 T HN 0.256 nan 8.240 nan 0.000 0.447 61 L N 2.572 123.803 121.223 0.014 0.000 2.334 61 L HA 0.563 4.903 4.340 0.000 0.000 0.270 61 L C 1.257 178.130 176.870 0.006 0.000 1.018 61 L CA -1.157 53.689 54.840 0.010 0.000 0.811 61 L CB 1.072 43.141 42.059 0.017 0.000 1.271 61 L HN 0.442 nan 8.230 nan 0.000 0.443 62 K N 0.176 120.579 120.400 0.004 0.000 2.228 62 K HA 0.024 4.344 4.320 0.000 0.000 0.202 62 K C 0.739 177.336 176.600 -0.005 0.000 1.051 62 K CA 0.626 56.914 56.287 0.001 0.000 0.960 62 K CB 0.006 32.510 32.500 0.007 0.000 0.743 62 K HN 0.783 nan 8.250 nan 0.000 0.458 63 T N -0.632 113.919 114.554 -0.004 0.000 2.893 63 T HA 0.312 4.662 4.350 0.000 0.000 0.293 63 T C -2.537 172.160 174.700 -0.006 0.000 1.027 63 T CA -2.015 60.078 62.100 -0.013 0.000 0.988 63 T CB 2.667 71.522 68.868 -0.022 0.000 1.043 63 T HN -0.197 nan 8.240 nan 0.000 0.461 64 P HA 0.159 nan 4.420 nan 0.000 0.247 64 P C 0.171 177.472 177.300 0.002 0.000 1.225 64 P CA -0.083 63.017 63.100 0.001 0.000 0.768 64 P CB 0.033 31.732 31.700 -0.003 0.000 1.020 65 L N 0.086 121.307 121.223 -0.004 0.000 2.371 65 L HA 0.380 4.720 4.340 0.000 0.000 0.272 65 L C 0.200 177.087 176.870 0.029 0.000 1.124 65 L CA -0.586 54.255 54.840 0.002 0.000 0.816 65 L CB 1.368 43.419 42.059 -0.014 0.000 1.129 65 L HN -0.275 nan 8.230 nan 0.000 0.448 66 V N 1.040 120.978 119.914 0.040 0.000 2.697 66 V HA 0.178 4.298 4.120 0.000 0.000 0.300 66 V C -0.148 175.987 176.094 0.068 0.000 1.115 66 V CA -0.759 61.587 62.300 0.078 0.000 0.912 66 V CB 2.144 34.012 31.823 0.076 0.000 1.024 66 V HN 0.901 nan 8.190 nan 0.000 0.431 67 S N 3.213 118.973 115.700 0.101 0.000 2.580 67 S HA 0.514 4.984 4.470 0.000 0.000 0.274 67 S C 0.211 174.867 174.600 0.093 0.000 1.329 67 S CA -0.372 57.877 58.200 0.082 0.000 1.036 67 S CB 1.386 64.629 63.200 0.072 0.000 0.919 67 S HN 0.633 nan 8.310 nan 0.000 0.515 68 S N 3.056 118.788 115.700 0.054 0.000 2.601 68 S HA 0.379 4.849 4.470 0.000 0.000 0.271 68 S C -2.120 172.534 174.600 0.089 0.000 1.305 68 S CA -1.335 56.887 58.200 0.036 0.000 1.022 68 S CB 0.542 63.767 63.200 0.041 0.000 0.940 68 S HN 0.691 nan 8.310 nan 0.000 0.525 69 P HA 0.177 nan 4.420 nan 0.000 0.225 69 P C -1.056 176.327 177.300 0.138 0.000 1.813 69 P CA 0.170 63.353 63.100 0.138 0.000 1.013 69 P CB -0.398 31.355 31.700 0.088 0.000 1.961 70 M N 1.382 121.051 119.600 0.114 0.000 2.465 70 M HA 0.196 4.676 4.480 0.000 0.000 0.316 70 M C 1.013 177.228 176.300 -0.141 0.000 1.121 70 M CA -0.712 54.613 55.300 0.042 0.000 0.934 70 M CB 2.172 34.821 32.600 0.081 0.000 1.692 70 M HN -0.139 nan 8.290 nan 0.000 0.444 71 D N -0.141 119.984 120.400 -0.458 0.000 2.407 71 D HA -0.089 4.551 4.640 0.000 0.000 0.234 71 D C 0.561 176.649 176.300 -0.355 0.000 1.029 71 D CA 0.841 54.274 54.000 -0.945 0.000 0.937 71 D CB -0.451 39.866 40.800 -0.805 0.000 0.882 71 D HN 0.605 nan 8.370 nan 0.000 0.531 72 T N -1.988 112.487 114.554 -0.132 0.000 3.087 72 T HA 0.234 4.584 4.350 0.000 0.000 0.283 72 T C 1.273 175.990 174.700 0.028 0.000 0.956 72 T CA -0.183 61.912 62.100 -0.008 0.000 0.894 72 T CB 0.850 69.793 68.868 0.126 0.000 1.160 72 T HN 0.058 nan 8.240 nan 0.000 0.532 73 V N 0.499 120.424 119.914 0.018 0.000 3.134 73 V HA 0.245 4.365 4.120 0.000 0.000 0.222 73 V C 0.533 176.637 176.094 0.016 0.000 1.247 73 V CA 0.385 62.690 62.300 0.008 0.000 1.281 73 V CB 0.537 32.384 31.823 0.040 0.000 1.169 73 V HN 0.263 nan 8.190 nan 0.000 0.512 74 T N 1.832 116.423 114.554 0.062 0.000 2.771 74 T HA 0.686 5.036 4.350 0.000 0.000 0.281 74 T C -0.731 174.046 174.700 0.128 0.000 0.982 74 T CA -0.106 62.045 62.100 0.085 0.000 0.978 74 T CB 1.728 70.669 68.868 0.121 0.000 0.930 74 T HN 0.392 nan 8.240 nan 0.000 0.447 75 E N 0.986 121.233 120.200 0.078 0.000 2.451 75 E HA 0.476 4.826 4.350 0.000 0.000 0.295 75 E C 0.654 177.272 176.600 0.030 0.000 0.966 75 E CA -0.273 56.179 56.400 0.087 0.000 0.808 75 E CB 1.290 31.055 29.700 0.110 0.000 1.242 75 E HN 0.636 nan 8.360 nan 0.000 0.412 76 A N 2.996 125.824 122.820 0.014 0.000 1.724 76 A HA -0.430 3.890 4.320 0.000 0.000 0.348 76 A C 1.880 179.438 177.584 -0.043 0.000 4.921 76 A CA 3.190 55.220 52.037 -0.013 0.000 1.023 76 A CB -2.226 16.784 19.000 0.017 0.000 0.540 76 A HN 1.012 nan 8.150 nan 0.000 0.472 77 G N -2.179 106.609 108.800 -0.020 0.000 2.505 77 G HA2 -0.239 3.721 3.960 0.000 0.000 0.220 77 G HA3 -0.239 3.721 3.960 0.000 0.000 0.220 77 G C 1.492 176.350 174.900 -0.070 0.000 1.145 77 G CA 2.520 47.598 45.100 -0.036 0.000 0.761 77 G HN 0.864 nan 8.290 nan 0.000 0.571 78 M N 1.339 120.909 119.600 -0.049 0.000 2.156 78 M HA 0.310 4.790 4.480 0.000 0.000 0.264 78 M C 2.639 178.891 176.300 -0.080 0.000 1.067 78 M CA 1.579 56.844 55.300 -0.058 0.000 1.131 78 M CB -0.456 32.130 32.600 -0.022 0.000 1.368 78 M HN 0.201 nan 8.290 nan 0.000 0.416 79 A N -0.339 122.438 122.820 -0.072 0.000 2.070 79 A HA -0.046 4.274 4.320 0.000 0.000 0.220 79 A C 2.091 179.581 177.584 -0.157 0.000 1.159 79 A CA 1.507 53.486 52.037 -0.095 0.000 0.656 79 A CB -0.989 17.956 19.000 -0.091 0.000 0.800 79 A HN 0.615 nan 8.150 nan 0.000 0.453 80 I N -1.058 119.388 120.570 -0.206 0.000 2.385 80 I HA -0.087 4.083 4.170 0.000 0.000 0.244 80 I C 2.947 178.870 176.117 -0.323 0.000 1.089 80 I CA 0.778 61.872 61.300 -0.342 0.000 1.410 80 I CB -0.448 37.251 38.000 -0.502 0.000 1.117 80 I HN 0.288 nan 8.210 nan 0.000 0.429 81 A N 0.661 123.315 122.820 -0.277 0.000 1.883 81 A HA -0.286 4.034 4.320 0.000 0.000 0.217 81 A C 2.290 179.682 177.584 -0.322 0.000 1.186 81 A CA 2.023 53.834 52.037 -0.378 0.000 0.624 81 A CB -0.685 18.091 19.000 -0.374 0.000 0.822 81 A HN 0.329 nan 8.150 nan 0.000 0.444 82 M N -0.027 119.452 119.600 -0.203 0.000 2.073 82 M HA -0.155 4.325 4.480 0.000 0.000 0.258 82 M C 2.285 178.516 176.300 -0.116 0.000 1.070 82 M CA 1.948 57.172 55.300 -0.126 0.000 1.103 82 M CB -0.660 31.900 32.600 -0.067 0.000 1.321 82 M HN 0.431 nan 8.290 nan 0.000 0.405 83 A N -0.665 122.074 122.820 -0.135 0.000 1.933 83 A HA -0.143 4.177 4.320 0.000 0.000 0.218 83 A C 2.202 179.718 177.584 -0.113 0.000 1.175 83 A CA 1.647 53.615 52.037 -0.115 0.000 0.628 83 A CB -1.069 17.849 19.000 -0.137 0.000 0.814 83 A HN 0.549 nan 8.150 nan 0.000 0.444 84 L N -0.138 120.976 121.223 -0.183 0.000 2.093 84 L HA -0.128 4.212 4.340 0.000 0.000 0.208 84 L C 2.753 179.608 176.870 -0.026 0.000 1.085 84 L CA 1.716 56.432 54.840 -0.208 0.000 0.755 84 L CB -0.589 41.197 42.059 -0.455 0.000 0.904 84 L HN 0.649 nan 8.230 nan 0.000 0.435 85 T N -3.997 110.535 114.554 -0.038 0.000 3.148 85 T HA 0.182 4.532 4.350 0.000 0.000 0.253 85 T C 1.350 176.069 174.700 0.031 0.000 1.134 85 T CA 0.617 62.744 62.100 0.044 0.000 1.051 85 T CB 0.498 69.349 68.868 -0.028 0.000 0.959 85 T HN 0.494 nan 8.240 nan 0.000 0.525 86 G N -0.414 108.391 108.800 0.008 0.000 2.229 86 G HA2 0.046 4.006 3.960 0.000 0.000 0.189 86 G HA3 0.046 4.006 3.960 0.000 0.000 0.189 86 G C 0.408 175.305 174.900 -0.005 0.000 1.000 86 G CA -0.201 44.904 45.100 0.008 0.000 0.663 86 G HN 0.946 nan 8.290 nan 0.000 0.493 87 G N -0.795 107.996 108.800 -0.016 0.000 2.890 87 G HA2 0.812 4.772 3.960 0.000 0.000 0.189 87 G HA3 0.812 4.772 3.960 0.000 0.000 0.189 87 G C -0.438 174.460 174.900 -0.004 0.000 1.342 87 G CA -0.169 44.929 45.100 -0.002 0.000 1.026 87 G HN 1.040 nan 8.290 nan 0.000 0.579 88 I N -1.950 118.635 120.570 0.026 0.000 3.195 88 I HA 0.697 4.867 4.170 0.000 0.000 0.313 88 I C -0.446 175.715 176.117 0.073 0.000 1.237 88 I CA -0.888 60.422 61.300 0.016 0.000 0.963 88 I CB 2.214 40.236 38.000 0.036 0.000 1.278 88 I HN 0.804 nan 8.210 nan 0.000 0.460 89 G N 2.536 111.340 108.800 0.007 0.000 2.642 89 G HA2 0.709 4.669 3.960 0.000 0.000 0.293 89 G HA3 0.709 4.669 3.960 0.000 0.000 0.293 89 G C -2.164 172.740 174.900 0.007 0.000 1.341 89 G CA -0.354 44.809 45.100 0.106 0.000 0.916 89 G HN 0.289 nan 8.290 nan 0.000 0.474 90 F N 1.070 121.012 119.950 -0.013 0.000 2.499 90 F HA 0.405 4.932 4.527 0.000 0.000 0.333 90 F C 0.186 175.990 175.800 0.007 0.000 1.138 90 F CA -1.193 56.798 58.000 -0.014 0.000 0.945 90 F CB 1.784 40.773 39.000 -0.019 0.000 1.181 90 F HN 0.121 nan 8.300 nan 0.000 0.435 91 I N 4.216 124.832 120.570 0.075 0.000 2.618 91 I HA 0.019 4.189 4.170 0.000 0.000 0.284 91 I C 1.004 177.175 176.117 0.089 0.000 1.146 91 I CA -0.247 61.096 61.300 0.071 0.000 1.425 91 I CB -0.330 37.657 38.000 -0.022 0.000 1.383 91 I HN 0.618 nan 8.210 nan 0.000 0.562 92 H N 6.455 125.569 119.070 0.074 0.000 2.730 92 H HA 0.102 4.658 4.556 0.000 0.000 0.376 92 H C -0.078 175.343 175.328 0.156 0.000 1.299 92 H CA -0.109 55.993 56.048 0.091 0.000 1.447 92 H CB 0.144 29.970 29.762 0.107 0.000 1.493 92 H HN 0.785 nan 8.280 nan 0.000 0.619 93 H N -0.237 118.839 119.070 0.012 0.000 2.490 93 H HA 0.248 4.804 4.556 0.000 0.000 0.285 93 H C -0.613 174.719 175.328 0.007 0.000 1.127 93 H CA -0.697 55.315 56.048 -0.060 0.000 0.993 93 H CB -0.296 29.468 29.762 0.003 0.000 1.653 93 H HN 0.363 nan 8.280 nan 0.000 0.557 94 N N 2.246 121.085 118.700 0.231 0.000 3.301 94 N HA 0.217 4.957 4.740 0.000 0.000 0.289 94 N C -1.538 174.029 175.510 0.095 0.000 1.343 94 N CA -0.099 53.060 53.050 0.183 0.000 1.136 94 N CB -0.014 38.656 38.487 0.306 0.000 1.402 94 N HN 0.646 nan 8.380 nan 0.000 0.516 95 C N -1.115 118.190 119.300 0.008 0.000 3.038 95 C HA 0.341 4.801 4.460 0.000 0.000 0.371 95 C C 0.331 175.352 174.990 0.053 0.000 1.115 95 C CA -1.474 57.548 59.018 0.008 0.000 1.091 95 C CB -0.352 27.369 27.740 -0.031 0.000 1.426 95 C HN 0.517 nan 8.230 nan 0.000 0.542 96 T N -0.462 114.163 114.554 0.117 0.000 2.923 96 T HA 0.189 4.539 4.350 0.000 0.000 0.309 96 T C -1.060 173.708 174.700 0.114 0.000 1.059 96 T CA 0.902 63.087 62.100 0.141 0.000 1.133 96 T CB 0.089 69.089 68.868 0.221 0.000 1.053 96 T HN 0.679 nan 8.240 nan 0.000 0.530 97 P HA -0.150 nan 4.420 nan 0.000 0.218 97 P C 1.394 178.658 177.300 -0.059 0.000 1.154 97 P CA 1.445 64.512 63.100 -0.054 0.000 0.872 97 P CB 0.041 31.622 31.700 -0.200 0.000 0.790 98 E N -1.265 118.914 120.200 -0.034 0.000 2.033 98 E HA -0.194 4.156 4.350 0.000 0.000 0.199 98 E C 1.838 178.363 176.600 -0.124 0.000 1.011 98 E CA 1.449 57.786 56.400 -0.105 0.000 0.815 98 E CB -1.288 28.319 29.700 -0.156 0.000 0.755 98 E HN 0.292 nan 8.360 nan 0.000 0.451 99 F N 0.955 120.887 119.950 -0.030 0.000 2.134 99 F HA -0.209 4.318 4.527 0.000 0.000 0.299 99 F C 2.709 178.473 175.800 -0.059 0.000 1.097 99 F CA 1.577 59.557 58.000 -0.033 0.000 1.264 99 F CB -0.177 38.809 39.000 -0.024 0.000 1.001 99 F HN 0.077 nan 8.300 nan 0.000 0.479 100 Q N 0.425 120.290 119.800 0.109 0.000 2.050 100 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 100 Q C 2.376 178.360 176.000 -0.027 0.000 0.980 100 Q CA 1.548 57.346 55.803 -0.007 0.000 0.840 100 Q CB -0.298 28.413 28.738 -0.044 0.000 0.898 100 Q HN 0.403 nan 8.270 nan 0.000 0.424 101 A N 0.978 123.770 122.820 -0.046 0.000 1.940 101 A HA -0.246 4.074 4.320 0.000 0.000 0.219 101 A C 1.781 179.331 177.584 -0.056 0.000 1.176 101 A CA 1.788 53.782 52.037 -0.073 0.000 0.631 101 A CB -0.843 18.094 19.000 -0.105 0.000 0.814 101 A HN 0.545 nan 8.150 nan 0.000 0.446 102 N N -0.069 118.605 118.700 -0.043 0.000 2.084 102 N HA -0.163 4.577 4.740 0.000 0.000 0.190 102 N C 1.590 177.099 175.510 -0.001 0.000 1.030 102 N CA 1.670 54.702 53.050 -0.030 0.000 0.849 102 N CB -0.230 38.237 38.487 -0.034 0.000 1.012 102 N HN 0.364 nan 8.380 nan 0.000 0.423 103 E N -0.125 120.087 120.200 0.019 0.000 2.219 103 E HA -0.121 4.229 4.350 0.000 0.000 0.198 103 E C 1.958 178.548 176.600 -0.016 0.000 0.998 103 E CA 0.562 56.971 56.400 0.016 0.000 0.818 103 E CB -0.241 29.468 29.700 0.015 0.000 0.741 103 E HN 0.299 nan 8.360 nan 0.000 0.477 104 V N 0.860 120.752 119.914 -0.037 0.000 2.239 104 V HA -0.176 3.944 4.120 0.000 0.000 0.242 104 V C 2.603 178.669 176.094 -0.047 0.000 1.038 104 V CA 1.669 63.933 62.300 -0.060 0.000 1.002 104 V CB -0.554 31.221 31.823 -0.081 0.000 0.641 104 V HN 0.170 nan 8.190 nan 0.000 0.449 105 R N 0.511 120.987 120.500 -0.041 0.000 2.103 105 R HA -0.274 4.066 4.340 0.000 0.000 0.242 105 R C 2.438 178.735 176.300 -0.005 0.000 1.142 105 R CA 2.356 58.439 56.100 -0.029 0.000 0.960 105 R CB -0.365 29.918 30.300 -0.030 0.000 0.858 105 R HN 0.527 nan 8.270 nan 0.000 0.439 106 K N -0.031 120.372 120.400 0.006 0.000 2.059 106 K HA -0.172 4.148 4.320 0.000 0.000 0.212 106 K C 1.861 178.492 176.600 0.051 0.000 1.050 106 K CA 2.093 58.402 56.287 0.036 0.000 0.927 106 K CB -0.062 32.462 32.500 0.040 0.000 0.714 106 K HN 0.099 nan 8.250 nan 0.000 0.447 107 V N 1.021 120.941 119.914 0.011 0.000 2.255 107 V HA -0.173 3.947 4.120 0.000 0.000 0.243 107 V C 2.242 178.342 176.094 0.010 0.000 1.038 107 V CA 1.855 64.149 62.300 -0.010 0.000 1.008 107 V CB -0.505 31.277 31.823 -0.069 0.000 0.645 107 V HN 0.296 nan 8.190 nan 0.000 0.449 108 K N 1.421 121.809 120.400 -0.020 0.000 2.293 108 K HA -0.195 4.125 4.320 0.000 0.000 0.204 108 K C 1.315 177.915 176.600 0.000 0.000 1.045 108 K CA 1.483 57.756 56.287 -0.024 0.000 0.933 108 K CB -0.275 32.198 32.500 -0.045 0.000 0.736 108 K HN 0.709 nan 8.250 nan 0.000 0.463 109 K N -1.284 119.130 120.400 0.023 0.000 3.045 109 K HA 0.080 4.400 4.320 0.000 0.000 0.211 109 K C -0.886 175.738 176.600 0.041 0.000 1.141 109 K CA -0.788 55.505 56.287 0.011 0.000 1.036 109 K CB -0.093 32.400 32.500 -0.011 0.000 0.851 109 K HN 0.002 nan 8.250 nan 0.000 0.462 110 Y N 1.647 121.912 120.300 -0.058 0.000 2.308 110 Y HA 0.279 4.829 4.550 0.000 0.000 0.329 110 Y C -0.779 175.074 175.900 -0.079 0.000 1.111 110 Y CA -0.368 57.705 58.100 -0.044 0.000 1.179 110 Y CB 1.236 39.677 38.460 -0.032 0.000 1.201 110 Y HN 0.427 nan 8.280 nan 0.000 0.483 111 E N 5.408 125.206 120.200 -0.669 0.000 2.263 111 E HA 0.158 4.508 4.350 0.000 0.000 0.268 111 E C -1.271 174.986 176.600 -0.573 0.000 0.884 111 E CA -0.960 55.095 56.400 -0.574 0.000 0.766 111 E CB 1.199 30.497 29.700 -0.671 0.000 1.196 111 E HN 0.666 nan 8.360 nan 0.000 0.416 112 Q N 2.118 121.722 119.800 -0.326 0.000 2.431 112 Q HA -0.078 4.262 4.340 0.000 0.000 0.349 112 Q C 1.032 177.068 176.000 0.060 0.000 1.119 112 Q CA 2.342 58.092 55.803 -0.089 0.000 1.065 112 Q CB 0.657 29.439 28.738 0.073 0.000 1.149 112 Q HN 0.966 nan 8.270 nan 0.000 0.403 113 G N 3.471 112.310 108.800 0.065 0.000 2.779 113 G HA2 -0.346 3.614 3.960 0.000 0.000 0.230 113 G HA3 -0.346 3.614 3.960 0.000 0.000 0.230 113 G C 0.002 174.959 174.900 0.095 0.000 1.243 113 G CA 0.322 45.481 45.100 0.100 0.000 0.769 113 G HN 0.538 nan 8.290 nan 0.000 0.516 114 F N 2.303 122.169 119.950 -0.140 0.000 2.607 114 F HA 0.394 4.921 4.527 0.000 0.000 0.374 114 F C 1.677 177.407 175.800 -0.117 0.000 1.104 114 F CA -0.640 57.287 58.000 -0.122 0.000 1.296 114 F CB 0.180 39.096 39.000 -0.141 0.000 1.085 114 F HN 0.185 nan 8.300 nan 0.000 0.584 115 I N 3.313 123.909 120.570 0.044 0.000 2.845 115 I HA -0.177 3.993 4.170 0.000 0.000 0.296 115 I C 1.579 177.736 176.117 0.067 0.000 1.216 115 I CA 0.320 61.643 61.300 0.039 0.000 1.438 115 I CB 0.608 38.620 38.000 0.019 0.000 1.342 115 I HN 0.869 nan 8.210 nan 0.000 0.577 116 T N 3.135 117.739 114.554 0.084 0.000 2.413 116 T HA -0.208 4.142 4.350 0.000 0.000 0.244 116 T C 0.335 175.098 174.700 0.106 0.000 1.300 116 T CA 1.059 63.238 62.100 0.131 0.000 1.251 116 T CB -0.095 68.859 68.868 0.143 0.000 0.865 116 T HN 0.622 nan 8.240 nan 0.000 0.395 117 D N 2.288 122.740 120.400 0.087 0.000 2.364 117 D HA 0.273 4.913 4.640 0.000 0.000 0.251 117 D C -2.723 173.611 176.300 0.057 0.000 1.282 117 D CA -1.096 52.946 54.000 0.071 0.000 0.927 117 D CB 1.130 41.973 40.800 0.073 0.000 1.267 117 D HN 0.403 nan 8.370 nan 0.000 0.531 118 P HA -0.104 nan 4.420 nan 0.000 0.255 118 P C 0.482 177.804 177.300 0.035 0.000 1.161 118 P CA 0.003 63.125 63.100 0.036 0.000 0.768 118 P CB 0.851 32.568 31.700 0.028 0.000 0.746 119 V N 4.721 124.656 119.914 0.035 0.000 3.032 119 V HA 0.137 4.257 4.120 0.000 0.000 0.307 119 V C 0.219 176.330 176.094 0.028 0.000 1.097 119 V CA 0.333 62.654 62.300 0.035 0.000 1.191 119 V CB 1.225 33.067 31.823 0.032 0.000 0.964 119 V HN 0.547 nan 8.190 nan 0.000 0.494 120 V N 6.151 126.082 119.914 0.028 0.000 3.242 120 V HA 0.618 4.738 4.120 0.000 0.000 0.298 120 V C -1.227 174.881 176.094 0.023 0.000 1.352 120 V CA -0.630 61.684 62.300 0.023 0.000 1.052 120 V CB 2.371 34.206 31.823 0.021 0.000 1.101 120 V HN 0.909 nan 8.190 nan 0.000 0.446 121 L N 2.208 123.444 121.223 0.020 0.000 2.327 121 L HA 0.720 5.060 4.340 0.000 0.000 0.258 121 L C -0.223 176.657 176.870 0.017 0.000 1.024 121 L CA -0.635 54.217 54.840 0.020 0.000 0.825 121 L CB 2.255 44.327 42.059 0.022 0.000 1.386 121 L HN 0.688 nan 8.230 nan 0.000 0.417 122 S N -0.351 115.357 115.700 0.014 0.000 2.651 122 S HA 0.454 4.924 4.470 0.000 0.000 0.291 122 S C -1.950 172.656 174.600 0.010 0.000 1.141 122 S CA -1.429 56.773 58.200 0.003 0.000 1.027 122 S CB 1.487 64.680 63.200 -0.011 0.000 1.043 122 S HN 0.371 nan 8.310 nan 0.000 0.530 123 P HA -0.059 nan 4.420 nan 0.000 0.219 123 P C -0.105 177.177 177.300 -0.031 0.000 1.146 123 P CA 1.055 64.158 63.100 0.005 0.000 0.808 123 P CB 0.094 31.766 31.700 -0.047 0.000 0.779 157 I N 0.391 120.969 120.570 0.014 0.000 3.427 157 I HA 0.222 4.392 4.170 0.000 0.000 0.272 157 I C 0.677 176.805 176.117 0.019 0.000 1.285 157 I CA -0.110 61.198 61.300 0.013 0.000 1.300 157 I CB 0.270 38.275 38.000 0.008 0.000 1.378 157 I HN 0.294 nan 8.210 nan 0.000 0.634 158 I N 2.065 122.646 120.570 0.018 0.000 2.769 158 I HA 0.079 4.249 4.170 0.000 0.000 0.272 158 I C -0.404 175.725 176.117 0.020 0.000 1.408 158 I CA -0.359 60.954 61.300 0.022 0.000 0.925 158 I CB 0.289 38.304 38.000 0.026 0.000 1.407 158 I HN 0.562 nan 8.210 nan 0.000 0.550 159 S N 0.973 116.684 115.700 0.019 0.000 2.510 159 S HA 0.236 4.706 4.470 0.000 0.000 0.279 159 S C 1.430 176.044 174.600 0.022 0.000 1.284 159 S CA -0.276 57.935 58.200 0.018 0.000 1.059 159 S CB 1.563 64.773 63.200 0.016 0.000 0.901 159 S HN 0.464 nan 8.310 nan 0.000 0.491 160 S N 3.679 119.391 115.700 0.020 0.000 2.465 160 S HA -0.331 4.139 4.470 0.000 0.000 0.263 160 S C 2.256 176.874 174.600 0.030 0.000 1.135 160 S CA 1.961 60.174 58.200 0.021 0.000 1.118 160 S CB -0.575 62.635 63.200 0.016 0.000 0.994 160 S HN 0.842 nan 8.310 nan 0.000 0.455 161 R N 1.870 122.391 120.500 0.035 0.000 2.234 161 R HA -0.236 4.104 4.340 0.000 0.000 0.241 161 R C 1.499 177.838 176.300 0.065 0.000 1.115 161 R CA 2.254 58.384 56.100 0.049 0.000 0.913 161 R CB -1.932 28.394 30.300 0.044 0.000 0.911 161 R HN 0.537 nan 8.270 nan 0.000 0.430 162 D N 1.026 121.459 120.400 0.056 0.000 2.120 162 D HA -0.158 4.482 4.640 0.000 0.000 0.191 162 D C 2.217 178.558 176.300 0.068 0.000 0.994 162 D CA 1.987 56.025 54.000 0.063 0.000 0.838 162 D CB -0.425 40.403 40.800 0.046 0.000 0.976 162 D HN 0.307 nan 8.370 nan 0.000 0.447 163 I N 1.858 122.458 120.570 0.050 0.000 2.210 163 I HA -0.358 3.812 4.170 0.000 0.000 0.249 163 I C 1.933 178.079 176.117 0.048 0.000 1.047 163 I CA 1.464 62.793 61.300 0.047 0.000 1.323 163 I CB -0.729 37.287 38.000 0.028 0.000 1.017 163 I HN 0.017 nan 8.210 nan 0.000 0.427 164 D N 0.858 121.275 120.400 0.030 0.000 2.120 164 D HA -0.102 4.538 4.640 0.000 0.000 0.216 164 D C 0.954 177.229 176.300 -0.042 0.000 0.999 164 D CA 1.340 55.323 54.000 -0.028 0.000 0.903 164 D CB -0.482 40.299 40.800 -0.032 0.000 1.104 164 D HN 0.104 nan 8.370 nan 0.000 0.466 165 F N 0.142 120.101 119.950 0.015 0.000 2.284 165 F HA 0.268 4.795 4.527 0.000 0.000 0.297 165 F C 1.143 176.945 175.800 0.003 0.000 1.215 165 F CA -0.554 57.449 58.000 0.006 0.000 1.120 165 F CB 0.033 39.035 39.000 0.002 0.000 1.426 165 F HN 0.016 nan 8.300 nan 0.000 0.514 171 H N 3.279 122.346 119.070 -0.004 0.000 3.681 171 H HA 0.145 4.701 4.556 0.000 0.000 0.242 171 H C -0.376 174.936 175.328 -0.027 0.000 1.428 171 H CA 0.190 56.233 56.048 -0.008 0.000 1.560 171 H CB -0.829 28.935 29.762 0.003 0.000 1.762 171 H HN 0.338 nan 8.280 nan 0.000 0.592 172 D N 0.801 121.230 120.400 0.048 0.000 2.383 172 D HA -0.116 4.524 4.640 0.000 0.000 0.233 172 D C 0.498 176.731 176.300 -0.111 0.000 1.233 172 D CA 0.053 54.025 54.000 -0.047 0.000 0.881 172 D CB 0.718 41.464 40.800 -0.089 0.000 1.212 172 D HN 0.437 nan 8.370 nan 0.000 0.467 173 C N 3.184 122.356 119.300 -0.214 0.000 2.447 173 C HA 0.096 4.556 4.460 0.000 0.000 0.402 173 C C 0.379 174.890 174.990 -0.799 0.000 1.473 173 C CA -0.187 58.631 59.018 -0.334 0.000 1.402 173 C CB -2.677 24.840 27.740 -0.373 0.000 2.435 173 C HN 0.557 nan 8.230 nan 0.000 0.626 174 F N 0.543 120.511 119.950 0.030 0.000 1.574 174 F HA -0.272 4.255 4.527 0.000 0.000 0.156 174 F C 0.582 176.393 175.800 0.019 0.000 0.133 174 F CA 0.313 58.325 58.000 0.019 0.000 0.485 174 F CB -0.966 38.043 39.000 0.014 0.000 1.979 174 F HN 0.335 nan 8.300 nan 0.000 0.596 175 L N -0.344 121.068 121.223 0.316 0.000 1.994 175 L HA -0.127 4.213 4.340 0.000 0.000 0.208 175 L C 2.697 179.695 176.870 0.214 0.000 1.071 175 L CA 1.968 56.920 54.840 0.186 0.000 0.745 175 L CB -0.805 41.337 42.059 0.137 0.000 0.892 175 L HN 0.843 nan 8.230 nan 0.000 0.431 176 E N 0.286 120.717 120.200 0.385 0.000 2.187 176 E HA -0.271 4.079 4.350 0.000 0.000 0.199 176 E C 1.917 178.653 176.600 0.226 0.000 1.004 176 E CA 1.431 58.016 56.400 0.308 0.000 0.813 176 E CB 0.115 30.015 29.700 0.333 0.000 0.736 176 E HN 0.489 nan 8.360 nan 0.000 0.468 177 E N 0.416 120.671 120.200 0.092 0.000 2.014 177 E HA -0.106 4.244 4.350 0.000 0.000 0.190 177 E C 2.260 178.798 176.600 -0.104 0.000 0.980 177 E CA 1.015 57.305 56.400 -0.183 0.000 0.807 177 E CB -0.332 28.915 29.700 -0.754 0.000 0.770 177 E HN 0.470 nan 8.360 nan 0.000 0.451 178 I N -1.136 119.370 120.570 -0.107 0.000 3.294 178 I HA -0.040 4.130 4.170 0.000 0.000 0.287 178 I C 0.617 176.737 176.117 0.006 0.000 1.328 178 I CA 0.617 61.895 61.300 -0.037 0.000 1.375 178 I CB -0.170 37.825 38.000 -0.008 0.000 1.045 178 I HN -0.080 nan 8.210 nan 0.000 0.522 179 M N 1.456 121.066 119.600 0.018 0.000 2.450 179 M HA 0.169 4.649 4.480 0.000 0.000 0.194 179 M C -0.750 175.576 176.300 0.043 0.000 1.021 179 M CA 0.174 55.495 55.300 0.034 0.000 0.915 179 M CB 1.486 34.112 32.600 0.044 0.000 2.919 179 M HN -0.073 nan 8.290 nan 0.000 0.374 180 T N 2.129 116.702 114.554 0.032 0.000 3.400 180 T HA 0.258 4.608 4.350 0.000 0.000 0.364 180 T C 0.486 175.203 174.700 0.028 0.000 1.636 180 T CA -0.439 61.682 62.100 0.036 0.000 1.211 180 T CB 0.164 69.050 68.868 0.030 0.000 1.180 180 T HN 0.135 nan 8.240 nan 0.000 0.730 181 K N 3.572 123.989 120.400 0.029 0.000 2.228 181 K HA 0.165 4.485 4.320 0.000 0.000 0.284 181 K C 0.681 177.292 176.600 0.019 0.000 1.088 181 K CA -0.206 56.095 56.287 0.022 0.000 0.941 181 K CB 0.267 32.780 32.500 0.021 0.000 1.158 181 K HN 0.570 nan 8.250 nan 0.000 0.438 182 R N 1.917 122.427 120.500 0.016 0.000 2.547 182 R HA -0.130 4.210 4.340 0.000 0.000 0.269 182 R C 1.446 177.753 176.300 0.012 0.000 0.968 182 R CA 0.171 56.279 56.100 0.014 0.000 1.101 182 R CB 0.266 30.572 30.300 0.011 0.000 0.898 182 R HN 0.494 nan 8.270 nan 0.000 0.416 183 E N 1.888 122.095 120.200 0.011 0.000 2.118 183 E HA -0.202 4.149 4.350 0.000 0.000 0.195 183 E C -0.199 176.405 176.600 0.006 0.000 0.992 183 E CA 1.237 57.642 56.400 0.009 0.000 0.804 183 E CB -0.419 29.286 29.700 0.009 0.000 0.741 183 E HN 0.583 nan 8.360 nan 0.000 0.458 184 D N 1.440 121.844 120.400 0.006 0.000 2.429 184 D HA 0.317 4.957 4.640 0.000 0.000 0.253 184 D C -0.315 175.987 176.300 0.004 0.000 1.294 184 D CA 0.382 54.385 54.000 0.004 0.000 1.063 184 D CB -0.100 40.702 40.800 0.004 0.000 1.096 184 D HN 0.075 nan 8.370 nan 0.000 0.516 185 L N 0.639 121.864 121.223 0.002 0.000 2.540 185 L HA 0.361 4.701 4.340 0.000 0.000 0.256 185 L C -0.885 175.984 176.870 -0.002 0.000 1.001 185 L CA -1.219 53.621 54.840 0.001 0.000 0.843 185 L CB 1.703 43.764 42.059 0.003 0.000 1.436 185 L HN 0.066 nan 8.230 nan 0.000 0.410 186 V N 2.004 121.916 119.914 -0.004 0.000 2.416 186 V HA 0.320 4.440 4.120 0.000 0.000 0.267 186 V C -0.191 175.895 176.094 -0.012 0.000 1.007 186 V CA 0.052 62.347 62.300 -0.009 0.000 1.102 186 V CB -0.418 31.399 31.823 -0.010 0.000 1.035 186 V HN 0.438 nan 8.190 nan 0.000 0.473 187 V N 3.141 123.048 119.914 -0.013 0.000 3.167 187 V HA 1.010 5.130 4.120 0.000 0.000 0.310 187 V C 0.233 176.316 176.094 -0.019 0.000 1.207 187 V CA -0.314 61.976 62.300 -0.016 0.000 1.059 187 V CB 1.974 33.790 31.823 -0.010 0.000 1.079 187 V HN 1.224 nan 8.190 nan 0.000 0.446 188 A N 1.642 124.449 122.820 -0.022 0.000 2.435 188 A HA 0.978 5.298 4.320 0.000 0.000 0.304 188 A C -2.986 174.590 177.584 -0.012 0.000 1.064 188 A CA -1.692 50.332 52.037 -0.021 0.000 0.727 188 A CB 1.998 20.977 19.000 -0.036 0.000 1.284 188 A HN 0.592 nan 8.150 nan 0.000 0.415 189 P HA 0.280 nan 4.420 nan 0.000 0.276 189 P C 0.780 178.087 177.300 0.011 0.000 1.252 189 P CA 0.279 63.381 63.100 0.003 0.000 0.802 189 P CB 1.198 32.900 31.700 0.003 0.000 1.035 190 A N 1.869 124.700 122.820 0.018 0.000 2.194 190 A HA -0.109 4.211 4.320 0.000 0.000 0.220 190 A C 2.121 179.726 177.584 0.036 0.000 1.162 190 A CA 1.863 53.918 52.037 0.031 0.000 0.674 190 A CB -1.761 17.256 19.000 0.027 0.000 0.789 190 A HN 0.703 nan 8.150 nan 0.000 0.470 191 G N -0.649 108.166 108.800 0.025 0.000 2.776 191 G HA2 0.194 4.155 3.960 0.000 0.000 0.209 191 G HA3 0.194 4.155 3.960 0.000 0.000 0.209 191 G C 0.576 175.495 174.900 0.032 0.000 1.145 191 G CA 0.175 45.290 45.100 0.026 0.000 0.791 191 G HN 0.499 nan 8.290 nan 0.000 0.530 192 I N 2.158 122.748 120.570 0.033 0.000 2.989 192 I HA 0.126 4.296 4.170 0.000 0.000 0.311 192 I C -0.087 176.069 176.117 0.065 0.000 1.221 192 I CA 0.446 61.760 61.300 0.024 0.000 1.449 192 I CB 0.249 38.254 38.000 0.008 0.000 1.325 192 I HN -0.036 nan 8.210 nan 0.000 0.557 193 T N 7.441 122.014 114.554 0.033 0.000 2.889 193 T HA 0.338 4.688 4.350 0.000 0.000 0.315 193 T C 1.051 175.765 174.700 0.023 0.000 1.291 193 T CA -0.657 61.484 62.100 0.068 0.000 1.028 193 T CB 1.271 70.170 68.868 0.052 0.000 1.235 193 T HN 0.501 nan 8.240 nan 0.000 0.491 194 L N 0.625 121.884 121.223 0.060 0.000 2.187 194 L HA -0.145 4.195 4.340 0.000 0.000 0.213 194 L C 2.378 179.251 176.870 0.005 0.000 1.100 194 L CA 1.320 56.174 54.840 0.024 0.000 0.765 194 L CB -0.748 41.351 42.059 0.066 0.000 0.904 194 L HN 0.628 nan 8.230 nan 0.000 0.437 195 K N 0.685 121.094 120.400 0.014 0.000 1.963 195 K HA -0.178 4.142 4.320 0.000 0.000 0.216 195 K C 2.008 178.605 176.600 -0.005 0.000 1.045 195 K CA 1.590 57.881 56.287 0.006 0.000 0.954 195 K CB -0.324 32.183 32.500 0.011 0.000 0.732 195 K HN 0.082 nan 8.250 nan 0.000 0.442 196 E N 0.950 121.146 120.200 -0.007 0.000 2.153 196 E HA -0.136 4.214 4.350 0.000 0.000 0.194 196 E C 1.732 178.316 176.600 -0.027 0.000 0.988 196 E CA 1.062 57.453 56.400 -0.013 0.000 0.811 196 E CB -0.253 29.441 29.700 -0.010 0.000 0.746 196 E HN 0.392 nan 8.360 nan 0.000 0.466 197 A N 1.815 124.610 122.820 -0.041 0.000 2.021 197 A HA -0.344 3.976 4.320 0.000 0.000 0.206 197 A C 1.837 179.389 177.584 -0.053 0.000 1.210 197 A CA 1.983 53.979 52.037 -0.069 0.000 0.733 197 A CB -1.127 17.806 19.000 -0.111 0.000 0.839 197 A HN 0.264 nan 8.150 nan 0.000 0.495 198 N N -0.284 118.386 118.700 -0.049 0.000 2.106 198 N HA -0.311 4.429 4.740 0.000 0.000 0.200 198 N C 1.801 177.296 175.510 -0.025 0.000 1.014 198 N CA 2.158 55.188 53.050 -0.034 0.000 0.891 198 N CB -0.638 37.835 38.487 -0.023 0.000 1.069 198 N HN 0.770 nan 8.380 nan 0.000 0.490 199 E N 0.971 121.159 120.200 -0.020 0.000 2.035 199 E HA -0.191 4.159 4.350 0.000 0.000 0.204 199 E C 2.198 178.788 176.600 -0.017 0.000 1.025 199 E CA 1.414 57.805 56.400 -0.015 0.000 0.835 199 E CB -0.240 29.454 29.700 -0.011 0.000 0.764 199 E HN 0.333 nan 8.360 nan 0.000 0.457 200 I N 1.148 121.706 120.570 -0.020 0.000 2.300 200 I HA -0.302 3.868 4.170 0.000 0.000 0.252 200 I C 2.339 178.444 176.117 -0.021 0.000 1.119 200 I CA 0.600 61.888 61.300 -0.020 0.000 1.384 200 I CB -0.284 37.701 38.000 -0.024 0.000 1.062 200 I HN 0.349 nan 8.210 nan 0.000 0.426 201 L N 0.308 121.515 121.223 -0.026 0.000 2.187 201 L HA -0.237 4.103 4.340 0.000 0.000 0.213 201 L C 2.520 179.380 176.870 -0.017 0.000 1.100 201 L CA 1.853 56.678 54.840 -0.025 0.000 0.765 201 L CB -1.064 40.977 42.059 -0.031 0.000 0.904 201 L HN 0.456 nan 8.230 nan 0.000 0.437 202 Q N -0.734 119.058 119.800 -0.014 0.000 2.050 202 Q HA -0.230 4.110 4.340 0.000 0.000 0.202 202 Q C 2.275 178.271 176.000 -0.008 0.000 0.980 202 Q CA 1.382 57.179 55.803 -0.010 0.000 0.840 202 Q CB -0.117 28.616 28.738 -0.008 0.000 0.898 202 Q HN 0.246 nan 8.270 nan 0.000 0.424 203 R N 0.649 121.144 120.500 -0.009 0.000 2.096 203 R HA -0.141 4.199 4.340 0.000 0.000 0.240 203 R C 2.359 178.656 176.300 -0.006 0.000 1.139 203 R CA 1.929 58.025 56.100 -0.007 0.000 0.952 203 R CB -0.502 29.793 30.300 -0.008 0.000 0.854 203 R HN 0.362 nan 8.270 nan 0.000 0.436 204 S N 0.044 115.739 115.700 -0.008 0.000 2.593 204 S HA 0.063 4.533 4.470 0.000 0.000 0.217 204 S C 0.267 174.864 174.600 -0.006 0.000 0.966 204 S CA -0.119 58.077 58.200 -0.007 0.000 0.914 204 S CB 0.139 63.333 63.200 -0.010 0.000 0.776 204 S HN 0.123 nan 8.310 nan 0.000 0.523 205 K N -0.020 120.376 120.400 -0.006 0.000 2.914 205 K HA -0.180 4.140 4.320 0.000 0.000 0.253 205 K C 0.057 176.654 176.600 -0.005 0.000 0.986 205 K CA 1.096 57.381 56.287 -0.005 0.000 0.730 205 K CB -1.532 30.967 32.500 -0.002 0.000 1.228 205 K HN 0.600 nan 8.250 nan 0.000 0.483 206 K N -0.633 119.762 120.400 -0.008 0.000 2.416 206 K HA 0.565 4.885 4.320 0.000 0.000 0.244 206 K C 1.177 177.769 176.600 -0.013 0.000 1.044 206 K CA 0.250 56.532 56.287 -0.009 0.000 0.972 206 K CB 1.055 33.548 32.500 -0.011 0.000 1.286 206 K HN 0.023 nan 8.250 nan 0.000 0.500 207 G N 0.579 109.370 108.800 -0.014 0.000 3.979 207 G HA2 0.174 4.134 3.960 0.000 0.000 0.287 207 G HA3 0.174 4.134 3.960 0.000 0.000 0.287 207 G C -0.973 173.911 174.900 -0.027 0.000 1.011 207 G CA -0.361 44.728 45.100 -0.017 0.000 0.818 207 G HN 0.394 nan 8.290 nan 0.000 0.470 208 K N 0.858 121.238 120.400 -0.032 0.000 3.335 208 K HA 0.110 4.430 4.320 0.000 0.000 0.179 208 K C -0.266 176.304 176.600 -0.050 0.000 1.179 208 K CA -0.630 55.630 56.287 -0.045 0.000 0.763 208 K CB -0.749 31.733 32.500 -0.030 0.000 1.022 208 K HN 0.335 nan 8.250 nan 0.000 0.560 209 L N 1.257 122.444 121.223 -0.059 0.000 2.490 209 L HA 0.359 4.699 4.340 0.000 0.000 0.274 209 L C -2.280 174.549 176.870 -0.069 0.000 1.201 209 L CA -0.631 54.176 54.840 -0.056 0.000 0.869 209 L CB 0.276 42.301 42.059 -0.057 0.000 1.123 209 L HN 0.125 nan 8.230 nan 0.000 0.484 210 P HA 0.388 nan 4.420 nan 0.000 0.282 210 P C -1.160 176.112 177.300 -0.046 0.000 1.249 210 P CA -0.301 62.772 63.100 -0.044 0.000 0.806 210 P CB 1.796 33.483 31.700 -0.023 0.000 0.984 211 I N 2.193 122.736 120.570 -0.044 0.000 2.608 211 I HA 0.472 4.642 4.170 0.000 0.000 0.295 211 I C 0.127 176.244 176.117 -0.001 0.000 1.049 211 I CA -0.897 60.386 61.300 -0.029 0.000 1.063 211 I CB 2.068 40.041 38.000 -0.045 0.000 1.248 211 I HN 0.211 nan 8.210 nan 0.000 0.424 212 V N 1.917 121.835 119.914 0.006 0.000 3.049 212 V HA 0.610 4.730 4.120 0.000 0.000 0.309 212 V C 0.239 176.343 176.094 0.017 0.000 1.148 212 V CA -0.798 61.510 62.300 0.013 0.000 0.990 212 V CB 1.667 33.495 31.823 0.008 0.000 1.039 212 V HN 0.825 nan 8.190 nan 0.000 0.430 213 N N 1.668 120.379 118.700 0.019 0.000 2.063 213 N HA -0.062 4.678 4.740 0.000 0.000 0.192 213 N C 0.700 176.218 175.510 0.013 0.000 1.071 213 N CA 1.745 54.805 53.050 0.018 0.000 0.858 213 N CB -0.006 38.491 38.487 0.017 0.000 1.050 213 N HN 0.812 nan 8.380 nan 0.000 0.434 214 E N -0.850 119.356 120.200 0.010 0.000 2.701 214 E HA 0.094 4.444 4.350 0.000 0.000 0.201 214 E C -0.593 176.011 176.600 0.006 0.000 0.961 214 E CA -0.006 56.398 56.400 0.008 0.000 1.659 214 E CB 0.204 29.908 29.700 0.007 0.000 1.970 214 E HN 0.315 nan 8.360 nan 0.000 1.021 215 D N 3.285 123.689 120.400 0.006 0.000 3.057 215 D HA 0.078 4.718 4.640 0.000 0.000 0.246 215 D C -0.634 175.669 176.300 0.006 0.000 1.238 215 D CA -0.023 53.980 54.000 0.005 0.000 0.949 215 D CB -0.163 40.640 40.800 0.005 0.000 1.086 215 D HN -0.057 nan 8.370 nan 0.000 0.487 216 D N 1.853 122.256 120.400 0.006 0.000 2.861 216 D HA -0.226 4.414 4.640 0.000 0.000 0.216 216 D C 0.006 176.309 176.300 0.006 0.000 1.220 216 D CA 0.937 54.940 54.000 0.006 0.000 0.602 216 D CB -0.811 39.992 40.800 0.005 0.000 1.007 216 D HN 0.629 nan 8.370 nan 0.000 0.400 217 E N -0.048 120.157 120.200 0.007 0.000 2.437 217 E HA 0.211 4.561 4.350 0.000 0.000 0.238 217 E C 0.139 176.746 176.600 0.011 0.000 0.969 217 E CA -1.076 55.328 56.400 0.008 0.000 0.759 217 E CB 1.249 30.953 29.700 0.006 0.000 1.283 217 E HN -0.003 nan 8.360 nan 0.000 0.416 218 L N 4.281 125.511 121.223 0.011 0.000 2.927 218 L HA -0.136 4.204 4.340 0.000 0.000 0.292 218 L C 0.452 177.337 176.870 0.024 0.000 1.088 218 L CA 0.861 55.710 54.840 0.015 0.000 0.969 218 L CB 0.359 42.426 42.059 0.012 0.000 1.399 218 L HN 0.627 nan 8.230 nan 0.000 0.458 219 V N 5.615 125.549 119.914 0.034 0.000 2.878 219 V HA 0.232 4.352 4.120 0.000 0.000 0.250 219 V C 1.002 177.144 176.094 0.079 0.000 1.075 219 V CA 1.170 63.500 62.300 0.050 0.000 1.096 219 V CB -0.183 31.675 31.823 0.058 0.000 0.724 219 V HN 0.993 nan 8.190 nan 0.000 0.467 220 A N -0.263 122.603 122.820 0.077 0.000 2.522 220 A HA 0.716 5.036 4.320 0.000 0.000 0.291 220 A C -2.186 175.396 177.584 -0.003 0.000 1.039 220 A CA -0.534 51.561 52.037 0.096 0.000 0.643 220 A CB 0.948 20.125 19.000 0.295 0.000 1.310 220 A HN 0.116 nan 8.150 nan 0.000 0.436 221 I N 0.838 121.380 120.570 -0.048 0.000 2.478 221 I HA 0.513 4.683 4.170 0.000 0.000 0.287 221 I C -0.406 175.581 176.117 -0.216 0.000 1.042 221 I CA -0.478 60.756 61.300 -0.110 0.000 1.067 221 I CB 1.420 39.388 38.000 -0.052 0.000 1.233 221 I HN 0.432 nan 8.210 nan 0.000 0.431 222 I N 4.243 124.624 120.570 -0.314 0.000 2.638 222 I HA 0.690 4.860 4.170 0.000 0.000 0.286 222 I C 0.636 176.639 176.117 -0.190 0.000 1.088 222 I CA -0.241 60.828 61.300 -0.385 0.000 1.397 222 I CB 0.938 38.699 38.000 -0.398 0.000 1.414 222 I HN 0.828 nan 8.210 nan 0.000 0.566 223 A N 5.922 128.656 122.820 -0.143 0.000 2.486 223 A HA 0.587 4.907 4.320 0.000 0.000 0.300 223 A C 0.764 178.321 177.584 -0.045 0.000 1.048 223 A CA -0.664 51.331 52.037 -0.071 0.000 0.696 223 A CB 1.521 20.498 19.000 -0.038 0.000 1.278 223 A HN 0.726 nan 8.150 nan 0.000 0.405 224 R N 0.142 120.624 120.500 -0.030 0.000 2.057 224 R HA -0.017 4.323 4.340 0.000 0.000 0.229 224 R C 1.400 177.699 176.300 -0.000 0.000 1.136 224 R CA 1.619 57.710 56.100 -0.016 0.000 0.952 224 R CB -0.267 30.025 30.300 -0.013 0.000 0.848 224 R HN 0.762 nan 8.270 nan 0.000 0.430 228 K N 1.504 121.913 120.400 0.013 0.000 2.387 228 K HA 0.227 4.547 4.320 0.000 0.000 0.203 228 K C -0.422 176.181 176.600 0.005 0.000 1.030 228 K CA 0.132 56.424 56.287 0.008 0.000 1.099 228 K CB 0.595 33.099 32.500 0.007 0.000 0.863 228 K HN 0.221 nan 8.250 nan 0.000 0.529 229 K N 0.666 121.069 120.400 0.004 0.000 2.642 229 K HA 0.012 4.332 4.320 0.000 0.000 0.229 229 K C -1.149 175.446 176.600 -0.009 0.000 1.576 229 K CA -0.473 55.812 56.287 -0.003 0.000 0.768 229 K CB -0.920 31.575 32.500 -0.007 0.000 1.363 229 K HN 0.055 nan 8.250 nan 0.000 0.443 230 N N 1.944 120.647 118.700 0.004 0.000 2.225 230 N HA -0.116 4.624 4.740 0.000 0.000 0.257 230 N C -0.510 174.967 175.510 -0.054 0.000 1.252 230 N CA 0.178 53.232 53.050 0.007 0.000 0.833 230 N CB 0.603 39.121 38.487 0.052 0.000 1.068 230 N HN 0.410 nan 8.380 nan 0.000 0.468 231 R N 0.797 121.215 120.500 -0.138 0.000 2.811 231 R HA 0.238 4.578 4.340 0.000 0.000 0.237 231 R C -0.369 175.702 176.300 -0.382 0.000 1.231 231 R CA -0.359 55.574 56.100 -0.278 0.000 1.070 231 R CB 0.073 30.132 30.300 -0.403 0.000 1.126 231 R HN 0.707 nan 8.270 nan 0.000 0.540 232 D N -0.821 119.293 120.400 -0.476 0.000 2.649 232 D HA 0.211 4.851 4.640 0.000 0.000 0.249 232 D C -1.606 174.394 176.300 -0.499 0.000 1.112 232 D CA -0.659 53.125 54.000 -0.360 0.000 0.850 232 D CB 0.779 41.489 40.800 -0.151 0.000 1.399 232 D HN 0.402 nan 8.370 nan 0.000 0.503 233 Y N 4.054 124.379 120.300 0.041 0.000 2.944 233 Y HA 0.292 4.842 4.550 0.000 0.000 0.335 233 Y C -1.289 174.633 175.900 0.038 0.000 1.075 233 Y CA -1.564 56.567 58.100 0.052 0.000 1.240 233 Y CB 1.457 39.963 38.460 0.077 0.000 1.167 233 Y HN 0.362 nan 8.280 nan 0.000 0.555 234 P HA -0.115 nan 4.420 nan 0.000 0.223 234 P C 0.786 178.129 177.300 0.071 0.000 1.151 234 P CA 1.248 64.389 63.100 0.069 0.000 0.787 234 P CB 0.653 32.372 31.700 0.032 0.000 0.788 235 L N -1.266 120.012 121.223 0.092 0.000 2.616 235 L HA 0.295 4.635 4.340 0.000 0.000 0.229 235 L C 1.146 178.054 176.870 0.063 0.000 1.110 235 L CA -0.466 54.413 54.840 0.065 0.000 0.884 235 L CB -0.524 41.568 42.059 0.055 0.000 1.115 235 L HN -0.170 nan 8.230 nan 0.000 0.481 236 A N 0.672 123.549 122.820 0.095 0.000 2.622 236 A HA -0.020 4.300 4.320 0.000 0.000 0.235 236 A C 0.532 178.130 177.584 0.023 0.000 1.013 236 A CA 0.605 52.677 52.037 0.058 0.000 0.765 236 A CB -0.056 18.994 19.000 0.083 0.000 0.921 236 A HN 0.266 nan 8.150 nan 0.000 0.506 237 S N 3.152 118.849 115.700 -0.004 0.000 2.404 237 S HA 0.407 4.877 4.470 0.000 0.000 0.309 237 S C 0.006 174.593 174.600 -0.021 0.000 1.076 237 S CA -0.519 57.673 58.200 -0.013 0.000 1.095 237 S CB 0.382 63.568 63.200 -0.022 0.000 0.972 237 S HN 0.669 nan 8.310 nan 0.000 0.484 238 K N 1.735 122.127 120.400 -0.012 0.000 2.395 238 K HA 0.534 4.854 4.320 0.000 0.000 0.245 238 K C -0.815 175.774 176.600 -0.018 0.000 1.017 238 K CA -1.170 55.108 56.287 -0.016 0.000 0.852 238 K CB 0.992 33.491 32.500 -0.003 0.000 1.311 238 K HN 0.473 nan 8.250 nan 0.000 0.452 239 D N -0.179 120.208 120.400 -0.023 0.000 2.539 239 D HA 0.251 4.891 4.640 0.000 0.000 0.280 239 D C 0.920 177.210 176.300 -0.017 0.000 1.208 239 D CA -0.510 53.476 54.000 -0.023 0.000 1.088 239 D CB 0.009 40.790 40.800 -0.032 0.000 1.149 239 D HN 0.431 nan 8.370 nan 0.000 0.596 240 A N -0.472 122.338 122.820 -0.017 0.000 1.877 240 A HA -0.148 4.172 4.320 0.000 0.000 0.216 240 A C 1.660 179.236 177.584 -0.015 0.000 1.186 240 A CA 1.234 53.263 52.037 -0.013 0.000 0.620 240 A CB -0.668 18.325 19.000 -0.012 0.000 0.822 240 A HN 0.384 nan 8.150 nan 0.000 0.443 241 K N 0.021 120.410 120.400 -0.019 0.000 2.668 241 K HA 0.052 4.372 4.320 0.000 0.000 0.204 241 K C 0.149 176.735 176.600 -0.023 0.000 1.016 241 K CA 0.301 56.575 56.287 -0.022 0.000 1.131 241 K CB -0.388 32.096 32.500 -0.025 0.000 0.891 241 K HN 0.580 nan 8.250 nan 0.000 0.499 242 K N 0.540 120.929 120.400 -0.017 0.000 3.193 242 K HA -0.230 4.090 4.320 0.000 0.000 0.294 242 K C -0.436 176.157 176.600 -0.013 0.000 1.185 242 K CA 1.012 57.291 56.287 -0.013 0.000 0.866 242 K CB -0.904 31.587 32.500 -0.015 0.000 1.227 242 K HN 0.574 nan 8.250 nan 0.000 0.467 243 Q N 0.577 120.366 119.800 -0.018 0.000 2.222 243 Q HA 0.532 4.872 4.340 0.000 0.000 0.252 243 Q C 0.328 176.319 176.000 -0.015 0.000 0.926 243 Q CA -0.905 54.890 55.803 -0.013 0.000 0.899 243 Q CB 1.070 29.794 28.738 -0.022 0.000 1.250 243 Q HN 0.101 nan 8.270 nan 0.000 0.441 244 L N 1.929 123.148 121.223 -0.007 0.000 2.506 244 L HA 0.009 4.349 4.340 0.000 0.000 0.281 244 L C 0.234 177.067 176.870 -0.063 0.000 1.228 244 L CA -0.012 54.805 54.840 -0.039 0.000 0.850 244 L CB -0.130 41.888 42.059 -0.069 0.000 1.110 244 L HN 0.498 nan 8.230 nan 0.000 0.496 245 L N 2.026 123.204 121.223 -0.075 0.000 2.453 245 L HA 0.271 4.611 4.340 0.000 0.000 0.261 245 L C -0.083 176.704 176.870 -0.138 0.000 1.179 245 L CA 0.024 54.806 54.840 -0.096 0.000 0.813 245 L CB 1.267 43.275 42.059 -0.085 0.000 1.110 245 L HN 0.638 nan 8.230 nan 0.000 0.466 246 C N 1.784 120.976 119.300 -0.180 0.000 2.752 246 C HA 0.751 5.211 4.460 0.000 0.000 0.360 246 C C 0.178 174.950 174.990 -0.363 0.000 1.081 246 C CA -0.376 58.498 59.018 -0.240 0.000 1.272 246 C CB 0.463 28.099 27.740 -0.173 0.000 1.754 246 C HN 0.915 nan 8.230 nan 0.000 0.483 247 G N 2.740 111.169 108.800 -0.618 0.000 2.509 247 G HA2 0.945 4.905 3.960 0.000 0.000 0.328 247 G HA3 0.945 4.905 3.960 0.000 0.000 0.328 247 G C -0.895 173.646 174.900 -0.598 0.000 1.194 247 G CA -0.008 44.500 45.100 -0.987 0.000 0.967 247 G HN 1.806 nan 8.290 nan 0.000 0.488 248 A N -1.082 121.542 122.820 -0.326 0.000 2.540 248 A HA 0.814 5.134 4.320 0.000 0.000 0.297 248 A C -0.405 177.238 177.584 0.098 0.000 1.056 248 A CA 0.065 52.071 52.037 -0.052 0.000 0.700 248 A CB 1.186 20.133 19.000 -0.088 0.000 1.280 248 A HN 2.035 nan 8.150 nan 0.000 0.398 249 A N 1.746 124.604 122.820 0.063 0.000 2.312 249 A HA 0.889 5.209 4.320 0.000 0.000 0.326 249 A C -0.073 177.401 177.584 -0.183 0.000 1.172 249 A CA -0.259 51.738 52.037 -0.067 0.000 0.821 249 A CB 0.201 19.082 19.000 -0.198 0.000 1.166 249 A HN 1.947 nan 8.150 nan 0.000 0.493 250 I N -1.027 119.484 120.570 -0.099 0.000 2.994 250 I HA 0.851 5.021 4.170 0.000 0.000 0.306 250 I C 0.314 176.558 176.117 0.211 0.000 1.195 250 I CA -1.054 60.331 61.300 0.143 0.000 1.001 250 I CB 1.883 39.957 38.000 0.123 0.000 1.244 250 I HN 0.680 nan 8.210 nan 0.000 0.437 251 G N 0.871 109.883 108.800 0.352 0.000 2.535 251 G HA2 0.452 4.412 3.960 0.000 0.000 0.282 251 G HA3 0.452 4.412 3.960 0.000 0.000 0.282 251 G C 0.474 175.464 174.900 0.149 0.000 1.350 251 G CA 0.184 45.436 45.100 0.255 0.000 1.039 251 G HN 0.894 nan 8.290 nan 0.000 0.509 252 T N -3.634 110.989 114.554 0.115 0.000 3.084 252 T HA 0.230 4.580 4.350 0.000 0.000 0.270 252 T C 0.490 175.219 174.700 0.048 0.000 1.008 252 T CA -0.166 61.984 62.100 0.083 0.000 0.900 252 T CB -0.450 68.475 68.868 0.095 0.000 1.084 252 T HN 0.547 nan 8.240 nan 0.000 0.538 253 H N 1.008 120.049 119.070 -0.047 0.000 2.615 253 H HA 0.281 4.837 4.556 0.000 0.000 0.363 253 H C 1.688 176.973 175.328 -0.070 0.000 1.148 253 H CA -0.324 55.664 56.048 -0.099 0.000 1.401 253 H CB 1.215 30.915 29.762 -0.103 0.000 1.461 253 H HN 0.095 nan 8.280 nan 0.000 0.588 254 E N 1.813 122.179 120.200 0.276 0.000 2.068 254 E HA -0.251 4.099 4.350 0.000 0.000 0.207 254 E C 0.799 177.422 176.600 0.038 0.000 1.032 254 E CA 2.317 58.778 56.400 0.103 0.000 0.839 254 E CB -0.336 29.432 29.700 0.113 0.000 0.758 254 E HN 0.758 nan 8.360 nan 0.000 0.457 255 D N 0.357 120.760 120.400 0.006 0.000 2.417 255 D HA -0.090 4.550 4.640 0.000 0.000 0.240 255 D C 0.462 176.788 176.300 0.043 0.000 1.062 255 D CA 0.711 54.709 54.000 -0.003 0.000 0.959 255 D CB -0.072 40.679 40.800 -0.081 0.000 0.877 255 D HN 0.314 nan 8.370 nan 0.000 0.528 256 D N -0.515 119.910 120.400 0.042 0.000 2.366 256 D HA -0.006 4.634 4.640 0.000 0.000 0.205 256 D C 1.772 178.104 176.300 0.052 0.000 1.022 256 D CA 0.107 54.140 54.000 0.055 0.000 0.868 256 D CB 0.453 41.298 40.800 0.075 0.000 0.953 256 D HN 0.109 nan 8.370 nan 0.000 0.514 257 K N 0.731 121.139 120.400 0.013 0.000 2.097 257 K HA -0.166 4.154 4.320 0.000 0.000 0.206 257 K C 2.044 178.752 176.600 0.180 0.000 1.049 257 K CA 0.725 57.016 56.287 0.006 0.000 0.933 257 K CB -0.528 31.876 32.500 -0.161 0.000 0.717 257 K HN 0.288 nan 8.250 nan 0.000 0.442 258 Y N 2.287 122.622 120.300 0.058 0.000 2.163 258 Y HA -0.141 4.409 4.550 0.000 0.000 0.288 258 Y C 2.541 178.484 175.900 0.071 0.000 1.136 258 Y CA 1.486 59.628 58.100 0.070 0.000 1.147 258 Y CB -0.393 38.088 38.460 0.036 0.000 0.987 258 Y HN -0.030 nan 8.280 nan 0.000 0.509 259 R N 0.221 120.587 120.500 -0.225 0.000 2.094 259 R HA -0.230 4.110 4.340 0.000 0.000 0.239 259 R C 2.297 178.491 176.300 -0.177 0.000 1.137 259 R CA 2.060 57.985 56.100 -0.292 0.000 0.943 259 R CB -0.832 29.421 30.300 -0.079 0.000 0.850 259 R HN 0.502 nan 8.270 nan 0.000 0.433 260 L N 1.589 122.796 121.223 -0.028 0.000 2.013 260 L HA -0.225 4.115 4.340 0.000 0.000 0.212 260 L C 1.445 178.300 176.870 -0.026 0.000 1.073 260 L CA 2.310 57.164 54.840 0.024 0.000 0.753 260 L CB -0.660 41.505 42.059 0.177 0.000 0.890 260 L HN 0.218 nan 8.230 nan 0.000 0.432 261 D N -0.646 119.774 120.400 0.033 0.000 2.106 261 D HA -0.228 4.412 4.640 0.000 0.000 0.191 261 D C 2.281 178.535 176.300 -0.076 0.000 0.997 261 D CA 1.883 55.916 54.000 0.056 0.000 0.834 261 D CB -0.274 40.624 40.800 0.163 0.000 0.956 261 D HN 0.370 nan 8.370 nan 0.000 0.448 262 L N 0.007 121.112 121.223 -0.197 0.000 2.042 262 L HA -0.196 4.144 4.340 0.000 0.000 0.210 262 L C 2.468 179.252 176.870 -0.144 0.000 1.076 262 L CA 0.776 55.505 54.840 -0.185 0.000 0.749 262 L CB -0.485 41.398 42.059 -0.294 0.000 0.893 262 L HN 0.153 nan 8.230 nan 0.000 0.432 263 L N -0.383 120.749 121.223 -0.153 0.000 2.017 263 L HA -0.209 4.131 4.340 0.000 0.000 0.208 263 L C 2.952 179.721 176.870 -0.169 0.000 1.073 263 L CA 1.260 56.017 54.840 -0.139 0.000 0.745 263 L CB -0.841 41.145 42.059 -0.121 0.000 0.894 263 L HN 0.244 nan 8.230 nan 0.000 0.432 264 A N -0.444 122.234 122.820 -0.237 0.000 1.917 264 A HA -0.258 4.062 4.320 0.000 0.000 0.219 264 A C 2.275 179.728 177.584 -0.219 0.000 1.182 264 A CA 1.642 53.464 52.037 -0.359 0.000 0.633 264 A CB -0.467 18.081 19.000 -0.752 0.000 0.819 264 A HN 0.474 nan 8.150 nan 0.000 0.448 265 Q N -0.550 119.168 119.800 -0.138 0.000 2.030 265 Q HA -0.146 4.194 4.340 0.000 0.000 0.204 265 Q C 2.298 178.253 176.000 -0.076 0.000 0.986 265 Q CA 1.626 57.385 55.803 -0.074 0.000 0.843 265 Q CB -0.919 27.793 28.738 -0.042 0.000 0.904 265 Q HN 0.668 nan 8.270 nan 0.000 0.420 266 A N 0.363 123.131 122.820 -0.086 0.000 2.272 266 A HA 0.134 4.454 4.320 0.000 0.000 0.213 266 A C 1.389 178.926 177.584 -0.079 0.000 1.183 266 A CA 1.206 53.197 52.037 -0.076 0.000 0.719 266 A CB -0.761 18.192 19.000 -0.079 0.000 0.771 266 A HN 0.547 nan 8.150 nan 0.000 0.484 267 G N -1.616 107.127 108.800 -0.095 0.000 2.171 267 G HA2 -0.124 3.836 3.960 0.000 0.000 0.238 267 G HA3 -0.124 3.836 3.960 0.000 0.000 0.238 267 G C 0.221 175.057 174.900 -0.107 0.000 1.039 267 G CA 0.158 45.203 45.100 -0.091 0.000 0.759 267 G HN 1.143 nan 8.290 nan 0.000 0.501 268 V N -0.304 119.531 119.914 -0.132 0.000 2.740 268 V HA 0.308 4.428 4.120 0.000 0.000 0.303 268 V C 1.395 177.406 176.094 -0.138 0.000 1.054 268 V CA 1.460 63.672 62.300 -0.145 0.000 1.106 268 V CB 0.885 32.615 31.823 -0.156 0.000 0.957 268 V HN 0.440 nan 8.190 nan 0.000 0.486 269 D N 3.156 123.470 120.400 -0.143 0.000 2.259 269 D HA 0.140 4.780 4.640 0.000 0.000 0.216 269 D C 0.031 176.273 176.300 -0.097 0.000 0.961 269 D CA 1.328 55.260 54.000 -0.113 0.000 0.878 269 D CB 0.334 41.068 40.800 -0.111 0.000 1.009 269 D HN 0.568 nan 8.370 nan 0.000 0.490 270 V N -1.379 118.455 119.914 -0.133 0.000 2.971 270 V HA 0.744 4.864 4.120 0.000 0.000 0.309 270 V C -0.689 175.377 176.094 -0.046 0.000 1.130 270 V CA -1.243 61.024 62.300 -0.056 0.000 0.964 270 V CB 2.065 33.893 31.823 0.008 0.000 1.029 270 V HN -0.070 nan 8.190 nan 0.000 0.427 271 V N 1.263 121.221 119.914 0.074 0.000 2.735 271 V HA 0.948 5.068 4.120 0.000 0.000 0.310 271 V C -0.631 175.588 176.094 0.208 0.000 1.061 271 V CA -0.715 61.659 62.300 0.123 0.000 0.913 271 V CB 1.595 33.454 31.823 0.060 0.000 1.005 271 V HN 1.542 nan 8.190 nan 0.000 0.428 272 V N 5.639 125.689 119.914 0.227 0.000 2.555 272 V HA 0.577 4.697 4.120 0.000 0.000 0.302 272 V C -0.307 175.809 176.094 0.038 0.000 1.038 272 V CA -0.731 61.632 62.300 0.106 0.000 0.887 272 V CB 1.709 33.514 31.823 -0.030 0.000 0.991 272 V HN 0.929 nan 8.190 nan 0.000 0.434 273 L N 5.222 126.465 121.223 0.032 0.000 2.313 273 L HA 0.394 4.734 4.340 0.000 0.000 0.282 273 L C -0.207 176.670 176.870 0.011 0.000 1.092 273 L CA -0.205 54.657 54.840 0.037 0.000 0.831 273 L CB 0.696 42.791 42.059 0.059 0.000 1.159 273 L HN 0.613 nan 8.230 nan 0.000 0.442 274 D N 2.369 122.777 120.400 0.013 0.000 2.393 274 D HA 0.334 4.974 4.640 0.000 0.000 0.232 274 D C -0.562 175.783 176.300 0.075 0.000 1.192 274 D CA 0.474 54.486 54.000 0.020 0.000 0.882 274 D CB 0.834 41.625 40.800 -0.016 0.000 1.038 274 D HN 0.388 nan 8.370 nan 0.000 0.499 275 S N 0.831 116.560 115.700 0.048 0.000 2.550 275 S HA 0.311 4.781 4.470 0.000 0.000 0.270 275 S C 0.969 175.590 174.600 0.035 0.000 1.145 275 S CA -0.289 57.943 58.200 0.052 0.000 0.852 275 S CB 1.130 64.365 63.200 0.059 0.000 1.119 275 S HN 0.278 nan 8.310 nan 0.000 0.465 276 S N 2.196 117.917 115.700 0.034 0.000 2.377 276 S HA 0.141 4.611 4.470 0.000 0.000 0.223 276 S C 0.580 175.193 174.600 0.021 0.000 1.030 276 S CA 0.460 58.674 58.200 0.024 0.000 0.970 276 S CB -0.141 63.072 63.200 0.022 0.000 0.830 276 S HN 0.603 nan 8.310 nan 0.000 0.473 277 Q N 1.177 120.994 119.800 0.028 0.000 2.523 277 Q HA 0.449 4.789 4.340 0.000 0.000 0.251 277 Q C 0.268 176.289 176.000 0.036 0.000 1.033 277 Q CA -0.108 55.710 55.803 0.025 0.000 0.746 277 Q CB 1.033 29.787 28.738 0.026 0.000 1.189 277 Q HN 0.505 nan 8.270 nan 0.000 0.508 278 G N 2.804 111.620 108.800 0.028 0.000 3.026 278 G HA2 -0.137 3.823 3.960 0.000 0.000 0.208 278 G HA3 -0.137 3.823 3.960 0.000 0.000 0.208 278 G C 0.609 175.525 174.900 0.027 0.000 1.169 278 G CA -0.132 44.989 45.100 0.035 0.000 0.788 278 G HN 0.411 nan 8.290 nan 0.000 0.533 279 N N 1.077 119.785 118.700 0.013 0.000 3.324 279 N HA 0.216 4.956 4.740 0.000 0.000 0.302 279 N C -0.125 175.375 175.510 -0.016 0.000 1.360 279 N CA -0.310 52.737 53.050 -0.006 0.000 1.190 279 N CB 0.132 38.607 38.487 -0.020 0.000 1.462 279 N HN 0.137 nan 8.380 nan 0.000 0.532 280 S N 0.014 115.710 115.700 -0.006 0.000 2.568 280 S HA 0.347 4.817 4.470 0.000 0.000 0.293 280 S C 1.011 175.529 174.600 -0.137 0.000 1.089 280 S CA -0.872 57.292 58.200 -0.061 0.000 0.945 280 S CB 1.257 64.501 63.200 0.074 0.000 1.077 280 S HN 0.117 nan 8.310 nan 0.000 0.485 281 I N 0.838 121.209 120.570 -0.331 0.000 2.423 281 I HA -0.058 4.112 4.170 0.000 0.000 0.254 281 I C 1.274 177.251 176.117 -0.233 0.000 1.151 281 I CA 1.281 62.392 61.300 -0.316 0.000 1.421 281 I CB -0.773 36.975 38.000 -0.420 0.000 1.079 281 I HN 0.719 nan 8.210 nan 0.000 0.431 282 F N 0.354 120.289 119.950 -0.024 0.000 2.075 282 F HA -0.217 4.310 4.527 0.000 0.000 0.297 282 F C 2.688 178.482 175.800 -0.010 0.000 1.113 282 F CA 1.949 59.930 58.000 -0.031 0.000 1.218 282 F CB -1.427 37.538 39.000 -0.058 0.000 0.984 282 F HN 0.174 nan 8.300 nan 0.000 0.472 283 Q N 0.687 120.600 119.800 0.188 0.000 2.046 283 Q HA -0.153 4.187 4.340 0.000 0.000 0.200 283 Q C 2.309 178.358 176.000 0.082 0.000 0.975 283 Q CA 1.609 57.484 55.803 0.120 0.000 0.836 283 Q CB -0.263 28.531 28.738 0.094 0.000 0.896 283 Q HN 0.440 nan 8.270 nan 0.000 0.428 284 I N 1.425 122.022 120.570 0.044 0.000 2.145 284 I HA -0.366 3.804 4.170 0.000 0.000 0.244 284 I C 1.966 178.113 176.117 0.049 0.000 1.075 284 I CA 1.211 62.527 61.300 0.027 0.000 1.332 284 I CB -0.514 37.479 38.000 -0.010 0.000 1.033 284 I HN 0.312 nan 8.210 nan 0.000 0.410 285 N N 0.501 119.234 118.700 0.055 0.000 2.039 285 N HA -0.177 4.563 4.740 0.000 0.000 0.193 285 N C 1.837 177.421 175.510 0.125 0.000 1.044 285 N CA 1.253 54.350 53.050 0.080 0.000 0.847 285 N CB -0.439 38.093 38.487 0.075 0.000 1.030 285 N HN 0.166 nan 8.380 nan 0.000 0.422 286 M N 0.874 120.545 119.600 0.119 0.000 2.192 286 M HA -0.154 4.326 4.480 0.000 0.000 0.256 286 M C 1.637 178.053 176.300 0.192 0.000 1.076 286 M CA 1.083 56.466 55.300 0.138 0.000 1.075 286 M CB -0.606 32.062 32.600 0.113 0.000 1.368 286 M HN 0.102 nan 8.290 nan 0.000 0.406 287 I N -0.337 120.316 120.570 0.139 0.000 2.133 287 I HA -0.294 3.876 4.170 0.000 0.000 0.238 287 I C 2.147 178.338 176.117 0.124 0.000 1.074 287 I CA 1.317 62.689 61.300 0.120 0.000 1.342 287 I CB -1.230 36.816 38.000 0.075 0.000 1.053 287 I HN 0.299 nan 8.210 nan 0.000 0.404 288 K N 0.161 120.625 120.400 0.107 0.000 2.044 288 K HA -0.264 4.056 4.320 0.000 0.000 0.210 288 K C 2.245 178.905 176.600 0.101 0.000 1.049 288 K CA 1.895 58.232 56.287 0.084 0.000 0.927 288 K CB -0.657 31.885 32.500 0.070 0.000 0.713 288 K HN 0.274 nan 8.250 nan 0.000 0.443 289 Y N 1.867 122.184 120.300 0.029 0.000 2.114 289 Y HA -0.273 4.277 4.550 0.000 0.000 0.282 289 Y C 1.877 177.787 175.900 0.017 0.000 1.165 289 Y CA 1.614 59.727 58.100 0.022 0.000 1.148 289 Y CB -0.228 38.258 38.460 0.043 0.000 0.972 289 Y HN -0.043 nan 8.280 nan 0.000 0.504 290 I N -0.141 120.502 120.570 0.123 0.000 2.163 290 I HA -0.251 3.919 4.170 0.000 0.000 0.240 290 I C 2.379 178.494 176.117 -0.003 0.000 1.081 290 I CA 1.477 62.815 61.300 0.063 0.000 1.353 290 I CB -0.465 37.685 38.000 0.250 0.000 1.054 290 I HN 0.092 nan 8.210 nan 0.000 0.407 291 K N 1.130 121.546 120.400 0.028 0.000 2.044 291 K HA -0.255 4.065 4.320 0.000 0.000 0.210 291 K C 1.616 178.189 176.600 -0.045 0.000 1.049 291 K CA 1.984 58.280 56.287 0.015 0.000 0.927 291 K CB -0.487 32.028 32.500 0.024 0.000 0.713 291 K HN 0.329 nan 8.250 nan 0.000 0.443 292 D N -0.054 120.291 120.400 -0.093 0.000 2.106 292 D HA -0.210 4.430 4.640 0.000 0.000 0.194 292 D C 1.839 178.003 176.300 -0.227 0.000 0.988 292 D CA 1.963 55.882 54.000 -0.135 0.000 0.845 292 D CB -0.144 40.573 40.800 -0.138 0.000 0.990 292 D HN 0.162 nan 8.370 nan 0.000 0.448 293 K N -1.397 118.751 120.400 -0.420 0.000 2.000 293 K HA -0.202 4.118 4.320 0.000 0.000 0.218 293 K C 0.074 176.309 176.600 -0.607 0.000 1.053 293 K CA 1.369 57.263 56.287 -0.655 0.000 0.946 293 K CB -0.313 31.516 32.500 -1.119 0.000 0.723 293 K HN 0.277 nan 8.250 nan 0.000 0.446 294 Y N 0.149 120.371 120.300 -0.129 0.000 2.717 294 Y HA 0.258 4.808 4.550 0.000 0.000 0.329 294 Y C -2.054 173.816 175.900 -0.050 0.000 1.017 294 Y CA -2.799 55.258 58.100 -0.071 0.000 1.275 294 Y CB 1.233 39.661 38.460 -0.054 0.000 1.109 294 Y HN 0.220 nan 8.280 nan 0.000 0.511 295 P HA -0.133 nan 4.420 nan 0.000 0.216 295 P C 0.642 177.972 177.300 0.050 0.000 1.153 295 P CA 1.261 64.381 63.100 0.033 0.000 0.844 295 P CB 0.337 32.041 31.700 0.008 0.000 0.787 296 N N -0.133 118.602 118.700 0.059 0.000 3.210 296 N HA 0.174 4.914 4.740 0.000 0.000 0.314 296 N C -0.944 174.591 175.510 0.041 0.000 1.291 296 N CA 0.044 53.119 53.050 0.041 0.000 1.202 296 N CB -0.959 37.549 38.487 0.034 0.000 1.475 296 N HN -0.131 nan 8.380 nan 0.000 0.554 297 L N 0.388 121.640 121.223 0.047 0.000 2.641 297 L HA 0.359 4.699 4.340 0.000 0.000 0.261 297 L C -1.609 175.285 176.870 0.039 0.000 0.926 297 L CA -0.584 54.275 54.840 0.031 0.000 0.917 297 L CB 1.721 43.802 42.059 0.037 0.000 1.361 297 L HN 0.102 nan 8.230 nan 0.000 0.417 298 Q N 3.297 123.112 119.800 0.026 0.000 2.288 298 Q HA 0.618 4.958 4.340 0.000 0.000 0.254 298 Q C -0.980 175.056 176.000 0.060 0.000 0.932 298 Q CA -0.331 55.497 55.803 0.042 0.000 0.902 298 Q CB 2.164 30.926 28.738 0.040 0.000 1.203 298 Q HN 0.503 nan 8.270 nan 0.000 0.415 299 V N 3.995 123.951 119.914 0.069 0.000 2.483 299 V HA 0.458 4.578 4.120 0.000 0.000 0.297 299 V C -0.020 176.118 176.094 0.074 0.000 1.027 299 V CA -0.635 61.714 62.300 0.081 0.000 0.855 299 V CB 1.693 33.566 31.823 0.084 0.000 0.995 299 V HN 0.619 nan 8.190 nan 0.000 0.424 300 I N 3.545 124.165 120.570 0.084 0.000 2.353 300 I HA 0.503 4.673 4.170 0.000 0.000 0.293 300 I C 1.143 177.280 176.117 0.034 0.000 0.992 300 I CA -0.185 61.147 61.300 0.053 0.000 1.268 300 I CB 1.538 39.563 38.000 0.043 0.000 1.387 300 I HN 0.747 nan 8.210 nan 0.000 0.478 301 G N 4.245 113.057 108.800 0.020 0.000 2.406 301 G HA2 0.375 4.336 3.960 0.000 0.000 0.251 301 G HA3 0.375 4.336 3.960 0.000 0.000 0.251 301 G C 0.540 175.444 174.900 0.006 0.000 1.271 301 G CA -0.321 44.789 45.100 0.017 0.000 0.859 301 G HN 0.843 nan 8.290 nan 0.000 0.540 302 G N 1.379 110.189 108.800 0.016 0.000 2.818 302 G HA2 0.009 3.969 3.960 0.000 0.000 0.235 302 G HA3 0.009 3.969 3.960 0.000 0.000 0.235 302 G C 0.264 175.166 174.900 0.002 0.000 1.244 302 G CA -0.368 44.740 45.100 0.014 0.000 0.853 302 G HN 0.718 nan 8.290 nan 0.000 0.596 303 N N -0.456 118.244 118.700 -0.000 0.000 2.440 303 N HA 0.315 5.055 4.740 0.000 0.000 0.265 303 N C 0.417 175.927 175.510 -0.001 0.000 1.239 303 N CA 0.169 53.216 53.050 -0.004 0.000 0.909 303 N CB 1.206 39.691 38.487 -0.003 0.000 1.066 303 N HN 0.572 nan 8.380 nan 0.000 0.474 304 V N -0.399 119.512 119.914 -0.005 0.000 3.126 304 V HA 0.714 4.834 4.120 0.000 0.000 0.314 304 V C 0.575 176.663 176.094 -0.011 0.000 1.138 304 V CA -0.800 61.496 62.300 -0.008 0.000 1.034 304 V CB 1.821 33.638 31.823 -0.011 0.000 1.075 304 V HN 0.359 nan 8.190 nan 0.000 0.442 305 V N -2.702 117.201 119.914 -0.017 0.000 3.392 305 V HA 0.407 4.527 4.120 0.000 0.000 0.285 305 V C 0.526 176.603 176.094 -0.029 0.000 1.582 305 V CA 0.786 63.074 62.300 -0.020 0.000 1.034 305 V CB -0.265 31.547 31.823 -0.018 0.000 0.846 305 V HN 1.287 nan 8.190 nan 0.000 0.431 306 T N -2.844 111.686 114.554 -0.040 0.000 2.930 306 T HA 0.831 5.181 4.350 0.000 0.000 0.290 306 T C 1.097 175.737 174.700 -0.100 0.000 1.052 306 T CA 0.184 62.246 62.100 -0.064 0.000 1.017 306 T CB 2.061 70.887 68.868 -0.070 0.000 1.137 306 T HN 0.570 nan 8.240 nan 0.000 0.511 307 A N 0.819 123.538 122.820 -0.167 0.000 1.969 307 A HA 0.316 4.636 4.320 0.000 0.000 0.218 307 A C 2.488 179.807 177.584 -0.442 0.000 1.169 307 A CA 1.572 53.397 52.037 -0.352 0.000 0.635 307 A CB -1.381 17.315 19.000 -0.506 0.000 0.810 307 A HN 1.243 nan 8.150 nan 0.000 0.445 308 A N -0.635 122.015 122.820 -0.283 0.000 1.898 308 A HA -0.190 4.130 4.320 0.000 0.000 0.216 308 A C 2.117 179.615 177.584 -0.142 0.000 1.181 308 A CA 1.574 53.481 52.037 -0.217 0.000 0.620 308 A CB -0.549 18.365 19.000 -0.144 0.000 0.819 308 A HN 0.616 nan 8.150 nan 0.000 0.442 309 Q N -0.669 119.069 119.800 -0.103 0.000 2.084 309 Q HA -0.144 4.196 4.340 0.000 0.000 0.202 309 Q C 2.434 178.405 176.000 -0.049 0.000 0.978 309 Q CA 1.417 57.183 55.803 -0.063 0.000 0.844 309 Q CB -0.386 28.326 28.738 -0.044 0.000 0.898 309 Q HN 0.694 nan 8.270 nan 0.000 0.426 310 A N 1.577 124.371 122.820 -0.044 0.000 1.902 310 A HA -0.258 4.062 4.320 0.000 0.000 0.217 310 A C 1.995 179.586 177.584 0.011 0.000 1.181 310 A CA 1.753 53.796 52.037 0.009 0.000 0.623 310 A CB -0.543 18.517 19.000 0.100 0.000 0.818 310 A HN 0.294 nan 8.150 nan 0.000 0.443 311 K N 0.174 120.585 120.400 0.017 0.000 2.089 311 K HA -0.263 4.057 4.320 0.000 0.000 0.210 311 K C 1.728 178.301 176.600 -0.046 0.000 1.048 311 K CA 2.156 58.450 56.287 0.011 0.000 0.926 311 K CB -0.425 32.059 32.500 -0.028 0.000 0.714 311 K HN 0.697 nan 8.250 nan 0.000 0.448 312 N N 0.083 118.758 118.700 -0.043 0.000 2.120 312 N HA -0.116 4.624 4.740 0.000 0.000 0.188 312 N C 1.796 177.286 175.510 -0.033 0.000 1.024 312 N CA 1.262 54.290 53.050 -0.037 0.000 0.852 312 N CB -0.052 38.412 38.487 -0.037 0.000 1.003 312 N HN 0.170 nan 8.380 nan 0.000 0.424 313 L N 0.740 121.944 121.223 -0.032 0.000 2.072 313 L HA -0.039 4.301 4.340 0.000 0.000 0.205 313 L C 2.117 178.963 176.870 -0.040 0.000 1.079 313 L CA 0.833 55.660 54.840 -0.023 0.000 0.752 313 L CB -0.457 41.594 42.059 -0.013 0.000 0.906 313 L HN 0.180 nan 8.230 nan 0.000 0.436 314 I N 0.282 120.800 120.570 -0.086 0.000 2.454 314 I HA -0.269 3.901 4.170 0.000 0.000 0.254 314 I C 1.867 177.926 176.117 -0.098 0.000 1.156 314 I CA 1.119 62.335 61.300 -0.140 0.000 1.433 314 I CB -0.274 37.510 38.000 -0.359 0.000 1.082 314 I HN 0.273 nan 8.210 nan 0.000 0.432 315 D N 0.858 121.212 120.400 -0.077 0.000 2.183 315 D HA -0.011 4.629 4.640 0.000 0.000 0.205 315 D C 2.299 178.593 176.300 -0.009 0.000 0.962 315 D CA 1.188 55.169 54.000 -0.032 0.000 0.849 315 D CB -0.168 40.617 40.800 -0.024 0.000 0.978 315 D HN 0.245 nan 8.370 nan 0.000 0.488 316 A N 0.212 123.026 122.820 -0.009 0.000 1.978 316 A HA 0.168 4.488 4.320 0.000 0.000 0.220 316 A C 1.691 179.285 177.584 0.016 0.000 1.170 316 A CA 1.917 53.959 52.037 0.008 0.000 0.636 316 A CB -0.434 18.575 19.000 0.014 0.000 0.810 316 A HN 0.362 nan 8.150 nan 0.000 0.448 317 G N -1.403 107.402 108.800 0.009 0.000 2.337 317 G HA2 0.128 4.088 3.960 0.000 0.000 0.134 317 G HA3 0.128 4.088 3.960 0.000 0.000 0.134 317 G C 0.019 174.932 174.900 0.022 0.000 1.052 317 G CA 0.026 45.136 45.100 0.017 0.000 0.737 317 G HN 1.538 nan 8.290 nan 0.000 0.485 318 V N -2.666 117.256 119.914 0.014 0.000 3.083 318 V HA 0.697 4.817 4.120 0.000 0.000 0.306 318 V C 0.723 176.830 176.094 0.022 0.000 1.077 318 V CA 0.038 62.351 62.300 0.022 0.000 1.073 318 V CB 1.630 33.462 31.823 0.014 0.000 1.081 318 V HN 0.085 nan 8.190 nan 0.000 0.474 319 D N 1.271 121.690 120.400 0.031 0.000 2.398 319 D HA 0.550 5.190 4.640 0.000 0.000 0.210 319 D C 0.436 176.755 176.300 0.031 0.000 1.094 319 D CA 1.177 55.196 54.000 0.033 0.000 0.839 319 D CB 1.345 42.170 40.800 0.041 0.000 0.963 319 D HN 0.987 nan 8.370 nan 0.000 0.506 320 A N 0.159 122.995 122.820 0.026 0.000 2.490 320 A HA 0.579 4.899 4.320 0.000 0.000 0.292 320 A C -2.059 175.530 177.584 0.010 0.000 1.047 320 A CA -0.673 51.376 52.037 0.021 0.000 0.632 320 A CB 0.548 19.567 19.000 0.031 0.000 1.323 320 A HN 0.039 nan 8.150 nan 0.000 0.448 321 L N 0.634 121.860 121.223 0.004 0.000 2.385 321 L HA 0.583 4.923 4.340 0.000 0.000 0.273 321 L C 0.171 177.034 176.870 -0.012 0.000 0.990 321 L CA -0.572 54.267 54.840 -0.002 0.000 0.821 321 L CB 2.070 44.131 42.059 0.004 0.000 1.279 321 L HN 0.706 nan 8.230 nan 0.000 0.412 322 R N 2.640 123.126 120.500 -0.023 0.000 2.296 322 R HA 0.366 4.706 4.340 0.000 0.000 0.327 322 R C -0.989 175.300 176.300 -0.020 0.000 1.137 322 R CA -0.408 55.668 56.100 -0.039 0.000 1.020 322 R CB 0.992 31.255 30.300 -0.062 0.000 1.110 322 R HN 0.316 nan 8.270 nan 0.000 0.499 323 V N 2.096 122.005 119.914 -0.009 0.000 2.432 323 V HA 0.603 4.723 4.120 0.000 0.000 0.275 323 V C 0.641 176.737 176.094 0.003 0.000 1.043 323 V CA -0.240 62.059 62.300 -0.002 0.000 0.925 323 V CB 1.523 33.348 31.823 0.004 0.000 0.985 323 V HN 0.944 nan 8.190 nan 0.000 0.466 324 G N 5.066 113.866 108.800 0.000 0.000 2.177 324 G HA2 0.230 4.190 3.960 0.000 0.000 0.202 324 G HA3 0.230 4.190 3.960 0.000 0.000 0.202 324 G C -1.265 173.639 174.900 0.005 0.000 1.581 324 G CA -0.664 44.439 45.100 0.006 0.000 0.983 324 G HN 0.729 nan 8.290 nan 0.000 0.689 325 M N 3.065 122.667 119.600 0.004 0.000 2.090 325 M HA 0.556 5.036 4.480 0.000 0.000 0.277 325 M C 0.743 177.048 176.300 0.008 0.000 0.935 325 M CA 0.737 56.041 55.300 0.006 0.000 0.966 325 M CB 1.107 33.708 32.600 0.001 0.000 1.635 325 M HN 2.405 nan 8.290 nan 0.000 0.446 326 G N 2.369 111.178 108.800 0.015 0.000 2.248 326 G HA2 -0.191 3.769 3.960 0.000 0.000 0.252 326 G HA3 -0.191 3.769 3.960 0.000 0.000 0.252 326 G C 0.051 174.966 174.900 0.025 0.000 1.085 326 G CA 0.431 45.542 45.100 0.017 0.000 0.845 326 G HN 0.701 nan 8.290 nan 0.000 0.494 327 S N -1.096 114.626 115.700 0.037 0.000 2.554 327 S HA 0.423 4.893 4.470 0.000 0.000 0.227 327 S C 1.650 176.297 174.600 0.079 0.000 1.050 327 S CA 0.433 58.666 58.200 0.054 0.000 0.927 327 S CB 0.644 63.878 63.200 0.056 0.000 0.859 327 S HN 1.462 nan 8.310 nan 0.000 0.494 328 G N 2.235 111.079 108.800 0.074 0.000 2.484 328 G HA2 0.228 4.188 3.960 0.000 0.000 0.235 328 G HA3 0.228 4.188 3.960 0.000 0.000 0.235 328 G C 0.968 175.927 174.900 0.099 0.000 1.282 328 G CA 0.264 45.421 45.100 0.096 0.000 0.857 328 G HN 0.360 nan 8.290 nan 0.000 0.571 329 S N 1.505 117.290 115.700 0.142 0.000 2.383 329 S HA -0.240 4.230 4.470 0.000 0.000 0.229 329 S C 1.975 176.628 174.600 0.088 0.000 1.030 329 S CA 1.683 59.966 58.200 0.140 0.000 1.002 329 S CB -0.325 63.002 63.200 0.212 0.000 0.829 329 S HN 0.807 nan 8.310 nan 0.000 0.467 330 I N -0.210 120.389 120.570 0.048 0.000 3.603 330 I HA 0.371 4.541 4.170 0.000 0.000 0.297 330 I C 0.948 177.038 176.117 -0.045 0.000 1.269 330 I CA -1.617 59.645 61.300 -0.064 0.000 1.361 330 I CB -1.373 36.467 38.000 -0.267 0.000 1.063 330 I HN 0.359 nan 8.210 nan 0.000 0.448 331 C N 1.474 120.771 119.300 -0.005 0.000 2.514 331 C HA 0.542 5.002 4.460 0.000 0.000 0.392 331 C C 0.986 175.980 174.990 0.006 0.000 1.294 331 C CA -0.524 58.494 59.018 -0.001 0.000 1.957 331 C CB -0.585 27.165 27.740 0.016 0.000 2.541 331 C HN 0.591 nan 8.230 nan 0.000 0.569 332 I N 5.244 125.814 120.570 -0.001 0.000 3.491 332 I HA 0.138 4.308 4.170 0.000 0.000 0.332 332 I C 1.529 177.648 176.117 0.003 0.000 1.565 332 I CA 0.216 61.517 61.300 0.003 0.000 1.050 332 I CB 0.159 38.158 38.000 -0.002 0.000 1.348 332 I HN 0.865 nan 8.210 nan 0.000 0.506 333 T N 0.198 114.755 114.554 0.005 0.000 2.652 333 T HA -0.228 4.122 4.350 0.000 0.000 0.267 333 T C 1.645 176.348 174.700 0.006 0.000 1.039 333 T CA 1.888 63.991 62.100 0.005 0.000 1.153 333 T CB -0.094 68.778 68.868 0.007 0.000 0.863 333 T HN 0.471 nan 8.240 nan 0.000 0.428 334 Q N 0.461 120.265 119.800 0.007 0.000 2.197 334 Q HA -0.139 4.201 4.340 0.000 0.000 0.207 334 Q C 2.295 178.299 176.000 0.006 0.000 0.984 334 Q CA 1.304 57.111 55.803 0.006 0.000 0.869 334 Q CB -0.109 28.634 28.738 0.008 0.000 0.906 334 Q HN 0.615 nan 8.270 nan 0.000 0.426 335 E N -0.253 119.951 120.200 0.007 0.000 2.216 335 E HA -0.087 4.263 4.350 0.000 0.000 0.192 335 E C 1.481 178.084 176.600 0.004 0.000 0.988 335 E CA 1.211 57.615 56.400 0.006 0.000 0.834 335 E CB 0.428 30.133 29.700 0.007 0.000 0.772 335 E HN 0.304 nan 8.360 nan 0.000 0.479 336 V N -2.118 117.798 119.914 0.003 0.000 3.427 336 V HA 0.256 4.376 4.120 0.000 0.000 0.305 336 V C 1.038 177.133 176.094 0.002 0.000 1.412 336 V CA -0.021 62.280 62.300 0.002 0.000 1.086 336 V CB -0.178 31.645 31.823 -0.000 0.000 0.964 336 V HN 0.048 nan 8.190 nan 0.000 0.439 337 L N -0.153 121.072 121.223 0.003 0.000 3.313 337 L HA 0.856 5.196 4.340 0.000 0.000 0.206 337 L C 1.403 178.275 176.870 0.003 0.000 1.353 337 L CA 0.466 55.308 54.840 0.003 0.000 2.181 337 L CB 0.370 42.432 42.059 0.004 0.000 2.168 337 L HN 0.179 nan 8.230 nan 0.000 0.906 338 A N -1.751 121.070 122.820 0.002 0.000 2.413 338 A HA 0.117 4.437 4.320 0.000 0.000 0.220 338 A C -0.244 177.341 177.584 0.000 0.000 2.886 338 A CA -0.458 51.579 52.037 0.001 0.000 1.562 338 A CB -0.952 18.048 19.000 0.001 0.000 0.179 338 A HN 0.352 nan 8.150 nan 0.000 0.545 339 C N -0.112 119.189 119.300 0.001 0.000 2.435 339 C HA 0.923 5.383 4.460 0.000 0.000 0.333 339 C C 0.947 175.937 174.990 -0.000 0.000 1.202 339 C CA 0.469 59.486 59.018 -0.001 0.000 1.830 339 C CB 0.715 28.456 27.740 -0.000 0.000 2.326 339 C HN 1.811 nan 8.230 nan 0.000 0.507 340 G N 1.605 110.403 108.800 -0.003 0.000 2.352 340 G HA2 0.537 4.497 3.960 0.000 0.000 0.283 340 G HA3 0.537 4.497 3.960 0.000 0.000 0.283 340 G C -1.793 173.103 174.900 -0.007 0.000 1.308 340 G CA -0.711 44.387 45.100 -0.003 0.000 0.892 340 G HN 0.865 nan 8.290 nan 0.000 0.504 341 R N -0.491 120.003 120.500 -0.010 0.000 2.728 341 R HA 0.478 4.818 4.340 0.000 0.000 0.259 341 R C -3.130 173.156 176.300 -0.024 0.000 1.057 341 R CA -1.137 54.954 56.100 -0.015 0.000 0.908 341 R CB 1.960 32.249 30.300 -0.017 0.000 1.259 341 R HN 0.414 nan 8.270 nan 0.000 0.472 342 P HA 0.004 nan 4.420 nan 0.000 0.262 342 P C -0.188 177.055 177.300 -0.095 0.000 1.199 342 P CA 0.082 63.152 63.100 -0.049 0.000 0.763 342 P CB 1.145 32.825 31.700 -0.032 0.000 0.790 343 Q N 5.330 125.048 119.800 -0.137 0.000 2.012 343 Q HA -0.302 4.038 4.340 0.000 0.000 0.211 343 Q C 2.050 177.860 176.000 -0.317 0.000 1.009 343 Q CA 2.890 58.570 55.803 -0.204 0.000 0.866 343 Q CB -1.222 27.376 28.738 -0.235 0.000 0.945 343 Q HN 0.516 nan 8.270 nan 0.000 0.414 344 A N -0.994 121.496 122.820 -0.550 0.000 1.903 344 A HA -0.294 4.026 4.320 0.000 0.000 0.219 344 A C 2.342 179.713 177.584 -0.355 0.000 1.191 344 A CA 2.561 54.284 52.037 -0.524 0.000 0.638 344 A CB -1.337 17.454 19.000 -0.349 0.000 0.823 344 A HN 0.584 nan 8.150 nan 0.000 0.451 345 T N 0.011 114.464 114.554 -0.169 0.000 2.777 345 T HA 0.044 4.394 4.350 0.000 0.000 0.266 345 T C 2.249 176.932 174.700 -0.028 0.000 1.040 345 T CA 1.598 63.675 62.100 -0.039 0.000 1.141 345 T CB -0.516 68.379 68.868 0.044 0.000 0.868 345 T HN 0.649 nan 8.240 nan 0.000 0.444 346 A N 1.162 123.949 122.820 -0.055 0.000 1.883 346 A HA -0.083 4.237 4.320 0.000 0.000 0.217 346 A C 2.598 180.159 177.584 -0.037 0.000 1.186 346 A CA 1.593 53.608 52.037 -0.038 0.000 0.624 346 A CB -1.144 17.832 19.000 -0.040 0.000 0.822 346 A HN 0.345 nan 8.150 nan 0.000 0.444 347 V N -1.381 118.500 119.914 -0.055 0.000 2.287 347 V HA -0.291 3.829 4.120 0.000 0.000 0.248 347 V C 2.376 178.451 176.094 -0.031 0.000 1.053 347 V CA 2.234 64.519 62.300 -0.025 0.000 1.027 347 V CB -1.061 30.767 31.823 0.008 0.000 0.646 347 V HN 0.715 nan 8.190 nan 0.000 0.447 348 Y N 1.155 121.327 120.300 -0.212 0.000 2.114 348 Y HA -0.179 4.371 4.550 0.000 0.000 0.284 348 Y C 2.563 178.425 175.900 -0.063 0.000 1.143 348 Y CA 1.686 59.654 58.100 -0.219 0.000 1.135 348 Y CB -0.229 37.949 38.460 -0.471 0.000 0.980 348 Y HN 0.035 nan 8.280 nan 0.000 0.499 349 K N -0.195 120.135 120.400 -0.117 0.000 2.026 349 K HA -0.116 4.204 4.320 0.000 0.000 0.208 349 K C 2.134 178.672 176.600 -0.102 0.000 1.048 349 K CA 1.669 57.876 56.287 -0.133 0.000 0.929 349 K CB -0.930 31.568 32.500 -0.003 0.000 0.713 349 K HN 0.324 nan 8.250 nan 0.000 0.439 350 V N 1.192 121.077 119.914 -0.048 0.000 2.515 350 V HA -0.144 3.976 4.120 0.000 0.000 0.250 350 V C 2.264 178.381 176.094 0.039 0.000 1.058 350 V CA 1.556 63.864 62.300 0.012 0.000 1.064 350 V CB -0.331 31.497 31.823 0.009 0.000 0.675 350 V HN 0.213 nan 8.190 nan 0.000 0.461 351 S N -0.630 115.062 115.700 -0.013 0.000 2.387 351 S HA -0.141 4.329 4.470 0.000 0.000 0.226 351 S C 2.071 176.690 174.600 0.031 0.000 1.026 351 S CA 0.915 59.129 58.200 0.023 0.000 0.972 351 S CB -0.252 62.973 63.200 0.042 0.000 0.814 351 S HN 0.591 nan 8.310 nan 0.000 0.477 352 E N 0.356 120.524 120.200 -0.053 0.000 2.204 352 E HA -0.161 4.189 4.350 0.000 0.000 0.195 352 E C 1.559 178.176 176.600 0.028 0.000 0.990 352 E CA 1.025 57.403 56.400 -0.036 0.000 0.821 352 E CB -0.152 29.426 29.700 -0.205 0.000 0.750 352 E HN 0.655 nan 8.360 nan 0.000 0.477 353 Y N 0.225 120.499 120.300 -0.043 0.000 2.230 353 Y HA 0.167 4.717 4.550 0.000 0.000 0.294 353 Y C 2.215 178.188 175.900 0.121 0.000 1.120 353 Y CA 1.465 59.588 58.100 0.037 0.000 1.129 353 Y CB -0.726 37.735 38.460 0.002 0.000 1.040 353 Y HN 0.016 nan 8.280 nan 0.000 0.519 354 A N 1.784 124.615 122.820 0.018 0.000 1.948 354 A HA -0.280 4.040 4.320 0.000 0.000 0.220 354 A C 2.257 179.845 177.584 0.006 0.000 1.177 354 A CA 2.356 54.367 52.037 -0.044 0.000 0.636 354 A CB -0.885 18.124 19.000 0.015 0.000 0.815 354 A HN 0.677 nan 8.150 nan 0.000 0.449 355 R N -0.519 119.973 120.500 -0.014 0.000 2.127 355 R HA -0.084 4.256 4.340 0.000 0.000 0.238 355 R C 1.780 178.026 176.300 -0.090 0.000 1.134 355 R CA 1.561 57.630 56.100 -0.052 0.000 0.975 355 R CB -0.476 29.755 30.300 -0.116 0.000 0.865 355 R HN 0.389 nan 8.270 nan 0.000 0.447 356 R N -0.359 120.075 120.500 -0.109 0.000 2.395 356 R HA -0.020 4.320 4.340 0.000 0.000 0.203 356 R C 0.099 176.075 176.300 -0.539 0.000 1.076 356 R CA 0.809 56.743 56.100 -0.276 0.000 1.059 356 R CB -0.006 30.122 30.300 -0.287 0.000 0.860 356 R HN 0.318 nan 8.270 nan 0.000 0.476 357 F N -2.077 117.739 119.950 -0.223 0.000 2.915 357 F HA 0.287 4.814 4.527 0.000 0.000 0.347 357 F C 1.181 176.912 175.800 -0.116 0.000 1.104 357 F CA -0.021 57.875 58.000 -0.174 0.000 1.126 357 F CB 1.116 39.990 39.000 -0.211 0.000 1.145 357 F HN 0.011 nan 8.300 nan 0.000 0.541 358 G N 1.626 110.446 108.800 0.033 0.000 2.221 358 G HA2 -0.220 3.740 3.960 0.000 0.000 0.265 358 G HA3 -0.220 3.740 3.960 0.000 0.000 0.265 358 G C -0.377 174.543 174.900 0.033 0.000 1.041 358 G CA 0.233 45.341 45.100 0.014 0.000 0.807 358 G HN 0.176 nan 8.290 nan 0.000 0.502 359 V N 1.207 121.146 119.914 0.041 0.000 2.311 359 V HA 0.361 4.481 4.120 0.000 0.000 0.275 359 V C -1.454 174.653 176.094 0.022 0.000 1.022 359 V CA -1.670 60.646 62.300 0.026 0.000 0.830 359 V CB 1.571 33.396 31.823 0.004 0.000 1.012 359 V HN 0.142 nan 8.190 nan 0.000 0.452 360 P HA 0.114 nan 4.420 nan 0.000 0.268 360 P C -0.614 176.701 177.300 0.026 0.000 1.208 360 P CA 0.161 63.278 63.100 0.029 0.000 0.777 360 P CB 0.663 32.382 31.700 0.031 0.000 0.875 361 V N 4.289 124.221 119.914 0.030 0.000 2.495 361 V HA 0.367 4.487 4.120 0.000 0.000 0.298 361 V C 0.197 176.304 176.094 0.021 0.000 1.031 361 V CA -0.471 61.843 62.300 0.024 0.000 0.871 361 V CB 1.629 33.471 31.823 0.031 0.000 0.988 361 V HN 0.361 nan 8.190 nan 0.000 0.432 362 I N 4.058 124.631 120.570 0.005 0.000 2.330 362 I HA 0.456 4.626 4.170 0.000 0.000 0.286 362 I C 0.743 176.863 176.117 0.005 0.000 1.025 362 I CA -0.481 60.816 61.300 -0.005 0.000 1.197 362 I CB 1.514 39.484 38.000 -0.050 0.000 1.358 362 I HN 0.692 nan 8.210 nan 0.000 0.467 363 A N 4.892 127.732 122.820 0.033 0.000 2.541 363 A HA 0.124 4.444 4.320 0.000 0.000 0.293 363 A C -0.204 177.414 177.584 0.058 0.000 1.307 363 A CA 0.023 52.099 52.037 0.065 0.000 0.978 363 A CB -0.407 18.662 19.000 0.115 0.000 1.111 363 A HN 0.704 nan 8.150 nan 0.000 0.535 364 D N 2.205 122.627 120.400 0.038 0.000 2.256 364 D HA 0.536 5.176 4.640 0.000 0.000 0.240 364 D C 0.247 176.582 176.300 0.059 0.000 1.062 364 D CA 1.039 55.056 54.000 0.029 0.000 0.832 364 D CB 1.013 41.803 40.800 -0.017 0.000 1.135 364 D HN 1.197 nan 8.370 nan 0.000 0.484 365 G N 1.672 110.522 108.800 0.083 0.000 2.895 365 G HA2 0.435 4.395 3.960 0.000 0.000 0.686 365 G HA3 0.435 4.395 3.960 0.000 0.000 0.686 365 G C 0.690 175.686 174.900 0.161 0.000 1.108 365 G CA -0.003 45.159 45.100 0.104 0.000 0.761 365 G HN 1.544 nan 8.290 nan 0.000 0.611 366 G N -0.022 108.887 108.800 0.182 0.000 2.213 366 G HA2 -0.102 3.858 3.960 0.000 0.000 0.226 366 G HA3 -0.102 3.858 3.960 0.000 0.000 0.226 366 G C 0.532 175.639 174.900 0.346 0.000 0.992 366 G CA 0.384 45.642 45.100 0.263 0.000 0.632 366 G HN 1.682 nan 8.290 nan 0.000 0.511 367 I N 2.859 123.574 120.570 0.241 0.000 2.372 367 I HA 0.152 4.322 4.170 0.000 0.000 0.298 367 I C 1.590 177.807 176.117 0.166 0.000 1.137 367 I CA 0.563 61.966 61.300 0.172 0.000 1.314 367 I CB 0.124 38.168 38.000 0.074 0.000 1.444 367 I HN 0.606 nan 8.210 nan 0.000 0.541 368 Q N 4.632 124.565 119.800 0.223 0.000 2.219 368 Q HA 0.197 4.537 4.340 0.000 0.000 0.209 368 Q C -0.649 175.327 176.000 -0.039 0.000 0.854 368 Q CA -0.281 55.581 55.803 0.098 0.000 0.960 368 Q CB 0.242 29.068 28.738 0.147 0.000 1.116 368 Q HN 0.775 nan 8.270 nan 0.000 0.500 369 N N -3.080 115.543 118.700 -0.128 0.000 3.521 369 N HA 0.069 4.809 4.740 0.000 0.000 0.228 369 N C 0.127 175.546 175.510 -0.151 0.000 1.328 369 N CA -0.546 52.419 53.050 -0.142 0.000 0.907 369 N CB 0.637 38.979 38.487 -0.241 0.000 1.487 369 N HN -0.194 nan 8.380 nan 0.000 0.503 370 V N 0.404 120.252 119.914 -0.110 0.000 2.250 370 V HA -0.279 3.841 4.120 0.000 0.000 0.253 370 V C 2.520 178.520 176.094 -0.157 0.000 1.065 370 V CA 2.695 64.894 62.300 -0.169 0.000 1.039 370 V CB -1.435 30.239 31.823 -0.249 0.000 0.647 370 V HN 0.929 nan 8.190 nan 0.000 0.446 371 G N -0.744 107.961 108.800 -0.159 0.000 2.513 371 G HA2 -0.336 3.624 3.960 0.000 0.000 0.219 371 G HA3 -0.336 3.624 3.960 0.000 0.000 0.219 371 G C 1.296 176.156 174.900 -0.068 0.000 1.160 371 G CA 1.394 46.423 45.100 -0.118 0.000 0.767 371 G HN 0.626 nan 8.290 nan 0.000 0.571 372 H N 0.317 119.235 119.070 -0.253 0.000 2.518 372 H HA 0.077 4.633 4.556 0.000 0.000 0.289 372 H C 2.566 177.565 175.328 -0.549 0.000 1.051 372 H CA 0.521 56.251 56.048 -0.531 0.000 1.280 372 H CB -0.185 29.258 29.762 -0.531 0.000 1.380 372 H HN 0.408 nan 8.280 nan 0.000 0.566 373 I N -0.228 120.240 120.570 -0.169 0.000 2.193 373 I HA -0.178 3.993 4.170 0.000 0.000 0.240 373 I C 2.626 178.689 176.117 -0.091 0.000 1.084 373 I CA 0.973 62.195 61.300 -0.130 0.000 1.365 373 I CB -0.412 37.528 38.000 -0.101 0.000 1.064 373 I HN 0.176 nan 8.210 nan 0.000 0.410 374 A N 1.004 123.781 122.820 -0.071 0.000 1.940 374 A HA -0.230 4.090 4.320 0.000 0.000 0.219 374 A C 2.316 179.917 177.584 0.028 0.000 1.176 374 A CA 1.695 53.719 52.037 -0.021 0.000 0.631 374 A CB -0.476 18.511 19.000 -0.021 0.000 0.814 374 A HN 0.338 nan 8.150 nan 0.000 0.446 375 K N -0.469 119.936 120.400 0.008 0.000 2.026 375 K HA -0.051 4.269 4.320 0.000 0.000 0.208 375 K C 2.388 179.127 176.600 0.232 0.000 1.048 375 K CA 1.125 57.504 56.287 0.154 0.000 0.929 375 K CB -0.347 32.209 32.500 0.093 0.000 0.713 375 K HN 0.433 nan 8.250 nan 0.000 0.439 376 A N 1.520 124.395 122.820 0.092 0.000 1.908 376 A HA -0.151 4.169 4.320 0.000 0.000 0.218 376 A C 2.153 179.818 177.584 0.135 0.000 1.181 376 A CA 1.353 53.521 52.037 0.219 0.000 0.627 376 A CB -0.701 18.380 19.000 0.134 0.000 0.818 376 A HN 0.161 nan 8.150 nan 0.000 0.445 377 L N -0.863 120.408 121.223 0.080 0.000 2.046 377 L HA -0.166 4.174 4.340 0.000 0.000 0.208 377 L C 2.962 179.884 176.870 0.087 0.000 1.077 377 L CA 1.034 55.915 54.840 0.069 0.000 0.747 377 L CB -0.480 41.603 42.059 0.040 0.000 0.896 377 L HN 0.420 nan 8.230 nan 0.000 0.432 378 A N -0.466 122.424 122.820 0.115 0.000 2.172 378 A HA -0.041 4.279 4.320 0.000 0.000 0.216 378 A C 2.027 179.691 177.584 0.133 0.000 1.154 378 A CA 0.973 53.094 52.037 0.140 0.000 0.701 378 A CB -0.457 18.664 19.000 0.201 0.000 0.789 378 A HN 0.421 nan 8.150 nan 0.000 0.465 379 L N -1.921 119.362 121.223 0.099 0.000 2.607 379 L HA 0.273 4.613 4.340 0.000 0.000 0.228 379 L C 1.564 178.451 176.870 0.029 0.000 1.123 379 L CA 0.605 55.454 54.840 0.015 0.000 0.890 379 L CB 0.217 42.217 42.059 -0.099 0.000 1.103 379 L HN 0.544 nan 8.230 nan 0.000 0.468 380 G N -0.452 108.371 108.800 0.038 0.000 2.296 380 G HA2 -0.166 3.794 3.960 0.000 0.000 0.188 380 G HA3 -0.166 3.794 3.960 0.000 0.000 0.188 380 G C 0.371 175.341 174.900 0.117 0.000 1.000 380 G CA -0.192 44.980 45.100 0.121 0.000 0.672 380 G HN 0.342 nan 8.290 nan 0.000 0.483 381 A N 0.696 123.568 122.820 0.085 0.000 2.425 381 A HA 0.731 5.051 4.320 0.000 0.000 0.249 381 A C 1.411 179.036 177.584 0.068 0.000 1.084 381 A CA 1.202 53.282 52.037 0.073 0.000 0.781 381 A CB 0.676 19.720 19.000 0.073 0.000 1.019 381 A HN 0.783 nan 8.150 nan 0.000 0.490 382 S N -0.088 115.646 115.700 0.056 0.000 2.439 382 S HA 0.101 4.571 4.470 0.000 0.000 0.224 382 S C 0.925 175.546 174.600 0.036 0.000 1.029 382 S CA 1.099 59.327 58.200 0.048 0.000 0.946 382 S CB -0.023 63.203 63.200 0.043 0.000 0.797 382 S HN 1.123 nan 8.310 nan 0.000 0.504 383 T N -0.669 113.905 114.554 0.032 0.000 2.816 383 T HA 0.695 5.045 4.350 0.000 0.000 0.299 383 T C -0.960 173.753 174.700 0.021 0.000 1.230 383 T CA -0.833 61.281 62.100 0.024 0.000 1.007 383 T CB 1.771 70.655 68.868 0.027 0.000 1.289 383 T HN 0.191 nan 8.240 nan 0.000 0.508 384 V N -0.738 119.184 119.914 0.013 0.000 2.735 384 V HA 0.824 4.944 4.120 0.000 0.000 0.310 384 V C -0.573 175.524 176.094 0.006 0.000 1.061 384 V CA -1.098 61.211 62.300 0.014 0.000 0.913 384 V CB 1.659 33.487 31.823 0.009 0.000 1.005 384 V HN 1.226 nan 8.190 nan 0.000 0.428 385 M N 5.284 124.885 119.600 0.001 0.000 2.404 385 M HA 0.776 5.256 4.480 0.000 0.000 0.338 385 M C -1.115 175.194 176.300 0.015 0.000 1.150 385 M CA -0.502 54.791 55.300 -0.012 0.000 1.016 385 M CB 1.812 34.373 32.600 -0.065 0.000 1.672 385 M HN 0.899 nan 8.290 nan 0.000 0.448 386 M N 2.620 122.232 119.600 0.021 0.000 2.644 386 M HA 0.613 5.093 4.480 0.000 0.000 0.304 386 M C 0.190 176.501 176.300 0.019 0.000 1.215 386 M CA -0.459 54.860 55.300 0.031 0.000 0.871 386 M CB 2.374 35.000 32.600 0.042 0.000 1.740 386 M HN 0.833 nan 8.290 nan 0.000 0.464 387 G N -0.407 108.395 108.800 0.004 0.000 2.467 387 G HA2 0.058 4.018 3.960 0.000 0.000 0.178 387 G HA3 0.058 4.018 3.960 0.000 0.000 0.178 387 G C 1.199 175.891 174.900 -0.346 0.000 1.461 387 G CA 0.492 45.574 45.100 -0.030 0.000 0.675 387 G HN 0.717 nan 8.290 nan 0.000 0.659 388 S N 0.721 116.174 115.700 -0.412 0.000 2.365 388 S HA -0.105 4.365 4.470 0.000 0.000 0.225 388 S C 2.232 176.611 174.600 -0.368 0.000 1.039 388 S CA 1.629 59.413 58.200 -0.693 0.000 1.033 388 S CB -0.519 62.584 63.200 -0.161 0.000 0.887 388 S HN 0.328 nan 8.310 nan 0.000 0.447 389 L N 0.751 121.884 121.223 -0.149 0.000 2.721 389 L HA 0.367 4.707 4.340 0.000 0.000 0.241 389 L C 0.474 177.282 176.870 -0.104 0.000 1.168 389 L CA 1.069 55.883 54.840 -0.044 0.000 0.866 389 L CB -0.603 41.511 42.059 0.091 0.000 0.996 389 L HN 0.470 nan 8.230 nan 0.000 0.451 390 L N -1.637 119.458 121.223 -0.213 0.000 3.313 390 L HA 0.327 4.667 4.340 0.000 0.000 0.339 390 L C 0.987 177.690 176.870 -0.279 0.000 1.309 390 L CA 0.289 54.993 54.840 -0.226 0.000 0.867 390 L CB 0.078 42.088 42.059 -0.082 0.000 1.316 390 L HN 0.068 nan 8.230 nan 0.000 0.604 391 A N 0.330 122.934 122.820 -0.361 0.000 1.997 391 A HA 0.356 4.676 4.320 0.000 0.000 0.214 391 A C 2.321 179.763 177.584 -0.237 0.000 1.458 391 A CA 1.055 52.882 52.037 -0.351 0.000 0.692 391 A CB -0.417 18.256 19.000 -0.544 0.000 1.145 391 A HN 0.291 nan 8.150 nan 0.000 0.515 392 A N 0.395 123.094 122.820 -0.202 0.000 1.971 392 A HA -0.090 4.230 4.320 0.000 0.000 0.222 392 A C 1.799 179.375 177.584 -0.012 0.000 1.182 392 A CA 2.203 54.191 52.037 -0.082 0.000 0.649 392 A CB -2.148 16.825 19.000 -0.046 0.000 0.818 392 A HN 1.347 nan 8.150 nan 0.000 0.458 393 T N -1.439 113.039 114.554 -0.125 0.000 2.870 393 T HA 0.038 4.388 4.350 0.000 0.000 0.311 393 T C 1.068 175.810 174.700 0.069 0.000 1.052 393 T CA 1.121 63.180 62.100 -0.068 0.000 1.131 393 T CB 0.104 68.881 68.868 -0.150 0.000 1.082 393 T HN 0.795 nan 8.240 nan 0.000 0.511 394 T N -0.051 114.593 114.554 0.150 0.000 2.995 394 T HA 0.010 4.360 4.350 0.000 0.000 0.269 394 T C 1.396 176.150 174.700 0.090 0.000 1.091 394 T CA 0.902 63.133 62.100 0.218 0.000 1.128 394 T CB -0.210 68.766 68.868 0.181 0.000 0.891 394 T HN 0.716 nan 8.240 nan 0.000 0.492 395 E N 1.690 121.910 120.200 0.034 0.000 2.435 395 E HA 0.434 4.784 4.350 0.000 0.000 0.195 395 E C 0.979 177.566 176.600 -0.022 0.000 1.029 395 E CA 0.228 56.632 56.400 0.005 0.000 0.865 395 E CB -0.337 29.348 29.700 -0.025 0.000 0.833 395 E HN 0.749 nan 8.360 nan 0.000 0.510 396 A N 1.755 124.546 122.820 -0.048 0.000 2.351 396 A HA 0.386 4.706 4.320 0.000 0.000 0.257 396 A C -2.255 175.281 177.584 -0.079 0.000 1.087 396 A CA -1.315 50.680 52.037 -0.071 0.000 0.798 396 A CB -0.078 18.856 19.000 -0.110 0.000 1.033 396 A HN -0.082 nan 8.150 nan 0.000 0.488 397 P HA 0.395 nan 4.420 nan 0.000 0.267 397 P C 0.530 177.770 177.300 -0.099 0.000 1.200 397 P CA 1.838 64.905 63.100 -0.056 0.000 0.772 397 P CB 0.472 32.150 31.700 -0.037 0.000 0.855 398 G N 1.108 109.854 108.800 -0.089 0.000 2.707 398 G HA2 -0.032 3.928 3.960 0.000 0.000 0.686 398 G HA3 -0.032 3.928 3.960 0.000 0.000 0.686 398 G C -1.320 173.472 174.900 -0.179 0.000 1.315 398 G CA -0.803 44.228 45.100 -0.114 0.000 0.832 398 G HN 0.444 nan 8.290 nan 0.000 0.573 399 E N -0.787 119.312 120.200 -0.168 0.000 2.244 399 E HA 0.680 5.030 4.350 0.000 0.000 0.266 399 E C -0.441 176.019 176.600 -0.233 0.000 0.914 399 E CA -0.696 55.592 56.400 -0.187 0.000 0.794 399 E CB 0.821 30.435 29.700 -0.143 0.000 1.210 399 E HN 0.512 nan 8.360 nan 0.000 0.414 400 Y N 0.689 120.906 120.300 -0.139 0.000 2.314 400 Y HA 0.395 4.945 4.550 0.000 0.000 0.334 400 Y C -0.001 175.823 175.900 -0.126 0.000 1.266 400 Y CA 0.027 58.059 58.100 -0.113 0.000 1.391 400 Y CB 0.583 38.958 38.460 -0.143 0.000 1.306 400 Y HN 0.416 nan 8.280 nan 0.000 0.558 401 F N 2.036 122.063 119.950 0.128 0.000 3.228 401 F HA 0.268 4.795 4.527 0.000 0.000 0.385 401 F C -1.097 174.777 175.800 0.123 0.000 1.247 401 F CA -1.074 57.007 58.000 0.136 0.000 1.211 401 F CB 0.422 39.473 39.000 0.084 0.000 1.719 401 F HN 0.305 nan 8.300 nan 0.000 0.630 402 F N 2.275 122.406 119.950 0.302 0.000 2.568 402 F HA -0.005 4.522 4.527 0.000 0.000 0.394 402 F C 0.828 176.705 175.800 0.128 0.000 1.032 402 F CA 1.071 59.173 58.000 0.169 0.000 1.242 402 F CB 0.421 39.493 39.000 0.120 0.000 0.966 402 F HN 0.239 nan 8.300 nan 0.000 0.560 403 S N 2.411 118.240 115.700 0.215 0.000 2.750 403 S HA 0.417 4.887 4.470 0.000 0.000 0.276 403 S C -1.192 173.468 174.600 0.100 0.000 1.165 403 S CA -0.795 57.481 58.200 0.126 0.000 1.047 403 S CB 0.329 63.571 63.200 0.071 0.000 1.056 403 S HN 0.677 nan 8.310 nan 0.000 0.481 404 D N 3.311 123.765 120.400 0.091 0.000 2.737 404 D HA -0.087 4.553 4.640 0.000 0.000 0.243 404 D C 0.891 177.242 176.300 0.085 0.000 1.109 404 D CA 1.688 55.728 54.000 0.067 0.000 0.702 404 D CB -1.433 39.391 40.800 0.041 0.000 1.068 404 D HN 1.384 nan 8.370 nan 0.000 0.432 405 G N -0.604 108.269 108.800 0.121 0.000 2.233 405 G HA2 -0.293 3.667 3.960 0.000 0.000 0.270 405 G HA3 -0.293 3.667 3.960 0.000 0.000 0.270 405 G C 0.338 175.347 174.900 0.181 0.000 1.011 405 G CA 0.694 45.876 45.100 0.136 0.000 0.762 405 G HN 0.655 nan 8.290 nan 0.000 0.511 406 I N -1.202 119.486 120.570 0.196 0.000 2.802 406 I HA 0.443 4.613 4.170 0.000 0.000 0.298 406 I C 0.760 176.849 176.117 -0.047 0.000 1.176 406 I CA -1.496 59.865 61.300 0.100 0.000 1.025 406 I CB 1.767 39.787 38.000 0.034 0.000 1.243 406 I HN 0.018 nan 8.210 nan 0.000 0.424 407 R N 3.345 123.674 120.500 -0.285 0.000 2.893 407 R HA 0.644 4.984 4.340 0.000 0.000 0.279 407 R C -0.604 175.561 176.300 -0.226 0.000 1.076 407 R CA -0.306 55.438 56.100 -0.595 0.000 1.203 407 R CB 0.476 30.486 30.300 -0.484 0.000 1.137 407 R HN 0.563 nan 8.270 nan 0.000 0.541 408 L N -0.819 120.333 121.223 -0.117 0.000 2.869 408 L HA 0.555 4.895 4.340 0.000 0.000 0.265 408 L C -2.066 174.840 176.870 0.059 0.000 1.011 408 L CA -0.987 53.860 54.840 0.012 0.000 0.913 408 L CB 2.131 44.211 42.059 0.034 0.000 1.490 408 L HN 0.536 nan 8.230 nan 0.000 0.410 409 K N 2.760 123.148 120.400 -0.019 0.000 2.592 409 K HA 0.321 4.641 4.320 0.000 0.000 0.265 409 K C -1.388 175.177 176.600 -0.058 0.000 1.006 409 K CA -0.509 55.687 56.287 -0.150 0.000 0.907 409 K CB 1.555 33.878 32.500 -0.295 0.000 1.309 409 K HN 0.667 nan 8.250 nan 0.000 0.452 410 K N 2.945 123.319 120.400 -0.044 0.000 2.542 410 K HA 0.026 4.346 4.320 0.000 0.000 0.276 410 K C -1.153 175.505 176.600 0.096 0.000 0.963 410 K CA 0.441 56.736 56.287 0.013 0.000 0.975 410 K CB 0.273 32.768 32.500 -0.007 0.000 0.901 410 K HN 0.712 nan 8.250 nan 0.000 0.506 411 Y N 2.123 122.385 120.300 -0.064 0.000 2.273 411 Y HA 0.204 4.754 4.550 0.000 0.000 0.316 411 Y C -1.704 174.170 175.900 -0.044 0.000 1.294 411 Y CA -0.867 57.197 58.100 -0.061 0.000 1.198 411 Y CB 0.764 39.191 38.460 -0.056 0.000 1.299 411 Y HN 0.756 nan 8.280 nan 0.000 0.413 412 R N 3.531 123.648 120.500 -0.637 0.000 2.764 412 R HA 0.829 5.169 4.340 0.000 0.000 0.270 412 R C -0.813 175.174 176.300 -0.522 0.000 1.014 412 R CA -1.061 54.706 56.100 -0.555 0.000 0.904 412 R CB 1.227 31.376 30.300 -0.251 0.000 1.236 412 R HN 0.717 nan 8.270 nan 0.000 0.466 413 G N 0.731 109.325 108.800 -0.344 0.000 2.415 413 G HA2 0.304 4.264 3.960 0.000 0.000 0.269 413 G HA3 0.304 4.264 3.960 0.000 0.000 0.269 413 G C 0.519 175.351 174.900 -0.113 0.000 1.209 413 G CA -0.873 44.106 45.100 -0.203 0.000 0.835 413 G HN 0.496 nan 8.290 nan 0.000 0.534 414 M N 2.296 121.863 119.600 -0.055 0.000 2.629 414 M HA -0.005 4.475 4.480 0.000 0.000 0.257 414 M C 2.186 178.486 176.300 -0.001 0.000 1.071 414 M CA 0.729 56.025 55.300 -0.006 0.000 1.077 414 M CB -0.646 31.993 32.600 0.064 0.000 1.423 414 M HN 0.607 nan 8.290 nan 0.000 0.508 415 G N -0.186 108.604 108.800 -0.017 0.000 3.088 415 G HA2 0.081 4.041 3.960 0.000 0.000 0.217 415 G HA3 0.081 4.041 3.960 0.000 0.000 0.217 415 G C 0.642 175.527 174.900 -0.026 0.000 1.159 415 G CA 0.114 45.208 45.100 -0.011 0.000 0.760 415 G HN 0.530 nan 8.290 nan 0.000 0.550 416 S N -0.211 115.462 115.700 -0.044 0.000 2.593 416 S HA 0.315 4.785 4.470 0.000 0.000 0.269 416 S C 1.464 176.042 174.600 -0.037 0.000 1.334 416 S CA -0.661 57.510 58.200 -0.049 0.000 1.015 416 S CB 1.354 64.510 63.200 -0.073 0.000 0.912 416 S HN 0.058 nan 8.310 nan 0.000 0.541 417 L N 0.551 121.754 121.223 -0.033 0.000 2.079 417 L HA -0.134 4.206 4.340 0.000 0.000 0.210 417 L C 2.246 179.099 176.870 -0.029 0.000 1.081 417 L CA 1.485 56.309 54.840 -0.027 0.000 0.752 417 L CB -0.709 41.336 42.059 -0.024 0.000 0.896 417 L HN 0.696 nan 8.230 nan 0.000 0.433 418 D N 0.351 120.729 120.400 -0.036 0.000 2.078 418 D HA -0.164 4.476 4.640 0.000 0.000 0.193 418 D C 2.254 178.532 176.300 -0.037 0.000 0.990 418 D CA 1.657 55.636 54.000 -0.036 0.000 0.827 418 D CB -0.062 40.712 40.800 -0.043 0.000 0.975 418 D HN 0.291 nan 8.370 nan 0.000 0.451 419 A N 1.063 123.857 122.820 -0.044 0.000 1.948 419 A HA -0.162 4.158 4.320 0.000 0.000 0.220 419 A C 1.579 179.149 177.584 -0.024 0.000 1.177 419 A CA 1.097 53.112 52.037 -0.038 0.000 0.636 419 A CB -0.392 18.581 19.000 -0.044 0.000 0.815 419 A HN 0.196 nan 8.150 nan 0.000 0.449 438 K N 2.140 122.535 120.400 -0.007 0.000 2.440 438 K HA 0.355 4.675 4.320 0.000 0.000 0.270 438 K C -0.835 175.761 176.600 -0.006 0.000 0.980 438 K CA -0.084 56.199 56.287 -0.006 0.000 0.953 438 K CB 0.617 33.112 32.500 -0.008 0.000 0.925 438 K HN 0.385 nan 8.250 nan 0.000 0.497 439 V N 4.033 123.945 119.914 -0.004 0.000 2.389 439 V HA 0.203 4.323 4.120 0.000 0.000 0.264 439 V C 0.157 176.247 176.094 -0.006 0.000 1.049 439 V CA -0.667 61.630 62.300 -0.004 0.000 0.932 439 V CB 0.560 32.382 31.823 -0.001 0.000 1.011 439 V HN 0.887 nan 8.190 nan 0.000 0.475 440 A N 4.697 127.512 122.820 -0.009 0.000 2.492 440 A HA 0.289 4.609 4.320 0.000 0.000 0.254 440 A C 0.754 178.331 177.584 -0.010 0.000 1.091 440 A CA 0.009 52.039 52.037 -0.012 0.000 0.768 440 A CB 0.129 19.119 19.000 -0.016 0.000 1.028 440 A HN 0.903 nan 8.150 nan 0.000 0.498 441 Q N 1.573 121.367 119.800 -0.011 0.000 2.171 441 Q HA 0.260 4.600 4.340 0.000 0.000 0.218 441 Q C 0.626 176.618 176.000 -0.014 0.000 0.822 441 Q CA 0.350 56.148 55.803 -0.008 0.000 0.987 441 Q CB 1.174 29.911 28.738 -0.001 0.000 1.144 441 Q HN 0.880 nan 8.270 nan 0.000 0.494 442 G N 0.367 109.152 108.800 -0.025 0.000 2.798 442 G HA2 0.613 4.573 3.960 0.000 0.000 0.286 442 G HA3 0.613 4.573 3.960 0.000 0.000 0.286 442 G C -1.047 173.822 174.900 -0.052 0.000 1.389 442 G CA -0.462 44.613 45.100 -0.041 0.000 0.894 442 G HN 0.034 nan 8.290 nan 0.000 0.488 443 V N -2.687 117.183 119.914 -0.074 0.000 3.126 443 V HA 0.922 5.042 4.120 0.000 0.000 0.314 443 V C -0.165 175.860 176.094 -0.116 0.000 1.138 443 V CA -0.906 61.349 62.300 -0.074 0.000 1.034 443 V CB 1.476 33.268 31.823 -0.053 0.000 1.075 443 V HN 0.965 nan 8.190 nan 0.000 0.442 444 S N 0.008 115.652 115.700 -0.094 0.000 2.503 444 S HA 0.969 5.439 4.470 0.000 0.000 0.301 444 S C -0.004 174.549 174.600 -0.078 0.000 1.087 444 S CA 0.455 58.590 58.200 -0.109 0.000 1.042 444 S CB 1.119 64.272 63.200 -0.079 0.000 1.043 444 S HN 1.928 nan 8.310 nan 0.000 0.489 445 G N 1.785 110.537 108.800 -0.080 0.000 2.604 445 G HA2 0.783 4.743 3.960 0.000 0.000 0.242 445 G HA3 0.783 4.743 3.960 0.000 0.000 0.242 445 G C -1.248 173.667 174.900 0.024 0.000 1.208 445 G CA 0.055 45.144 45.100 -0.019 0.000 0.912 445 G HN 1.429 nan 8.290 nan 0.000 0.502 446 A N -1.698 121.162 122.820 0.068 0.000 2.586 446 A HA 0.895 5.215 4.320 0.000 0.000 0.291 446 A C -0.705 176.928 177.584 0.082 0.000 1.062 446 A CA 0.183 52.271 52.037 0.085 0.000 0.666 446 A CB 1.011 20.037 19.000 0.042 0.000 1.281 446 A HN 2.237 nan 8.150 nan 0.000 0.421 447 V N -1.444 118.500 119.914 0.050 0.000 3.145 447 V HA 0.660 4.780 4.120 0.000 0.000 0.311 447 V C 0.660 176.751 176.094 -0.005 0.000 1.238 447 V CA -0.550 61.759 62.300 0.016 0.000 1.066 447 V CB 0.769 32.576 31.823 -0.027 0.000 1.144 447 V HN 1.093 nan 8.190 nan 0.000 0.465 448 Q N 0.209 120.000 119.800 -0.015 0.000 2.668 448 Q HA 0.171 4.511 4.340 0.000 0.000 0.441 448 Q C -0.587 175.408 176.000 -0.009 0.000 1.115 448 Q CA 1.321 57.110 55.803 -0.024 0.000 0.690 448 Q CB -0.025 28.697 28.738 -0.027 0.000 4.428 448 Q HN 0.964 nan 8.270 nan 0.000 0.367 449 D N -0.222 120.161 120.400 -0.028 0.000 2.616 449 D HA 0.232 4.872 4.640 0.000 0.000 0.238 449 D C -1.559 174.720 176.300 -0.036 0.000 1.354 449 D CA -0.260 53.734 54.000 -0.009 0.000 0.970 449 D CB 0.793 41.531 40.800 -0.105 0.000 1.369 449 D HN 0.130 nan 8.370 nan 0.000 0.585 450 K N 1.585 121.959 120.400 -0.043 0.000 2.240 450 K HA 0.661 4.981 4.320 0.000 0.000 0.237 450 K C 1.106 177.727 176.600 0.035 0.000 1.027 450 K CA -0.910 55.356 56.287 -0.036 0.000 0.937 450 K CB 0.966 33.285 32.500 -0.302 0.000 1.171 450 K HN 0.388 nan 8.250 nan 0.000 0.479 451 G N 0.224 109.146 108.800 0.203 0.000 2.751 451 G HA2 -0.050 3.910 3.960 0.000 0.000 0.142 451 G HA3 -0.050 3.910 3.960 0.000 0.000 0.142 451 G C -0.287 174.689 174.900 0.127 0.000 1.783 451 G CA -0.020 45.215 45.100 0.224 0.000 1.018 451 G HN 0.427 nan 8.290 nan 0.000 0.474 452 S N -1.345 114.455 115.700 0.167 0.000 2.532 452 S HA 0.390 4.860 4.470 0.000 0.000 0.301 452 S C 1.470 176.148 174.600 0.129 0.000 1.083 452 S CA -0.871 57.409 58.200 0.133 0.000 1.025 452 S CB 1.089 64.392 63.200 0.172 0.000 1.056 452 S HN 0.262 nan 8.310 nan 0.000 0.494 453 I N 3.758 124.359 120.570 0.051 0.000 2.502 453 I HA -0.147 4.023 4.170 0.000 0.000 0.258 453 I C 1.826 177.918 176.117 -0.041 0.000 1.172 453 I CA 1.462 62.769 61.300 0.012 0.000 1.430 453 I CB -1.342 36.596 38.000 -0.104 0.000 1.086 453 I HN 0.752 nan 8.210 nan 0.000 0.440 454 H N 0.489 119.619 119.070 0.099 0.000 2.547 454 H HA 0.037 4.593 4.556 0.000 0.000 0.272 454 H C 1.734 177.121 175.328 0.098 0.000 0.989 454 H CA 0.714 56.829 56.048 0.111 0.000 1.214 454 H CB 0.656 30.504 29.762 0.144 0.000 1.389 454 H HN 0.259 nan 8.280 nan 0.000 0.577 455 K N -0.775 119.730 120.400 0.175 0.000 2.424 455 K HA 0.017 4.337 4.320 0.000 0.000 0.198 455 K C 1.701 178.226 176.600 -0.124 0.000 1.190 455 K CA -0.150 56.190 56.287 0.088 0.000 0.935 455 K CB -0.247 32.363 32.500 0.185 0.000 1.087 455 K HN 0.068 nan 8.250 nan 0.000 0.524 456 F N 2.415 122.213 119.950 -0.253 0.000 2.084 456 F HA -0.174 4.353 4.527 0.000 0.000 0.296 456 F C 1.989 177.673 175.800 -0.193 0.000 1.111 456 F CA 1.153 58.928 58.000 -0.375 0.000 1.224 456 F CB -0.381 38.508 39.000 -0.185 0.000 0.991 456 F HN -0.302 nan 8.300 nan 0.000 0.471 457 V N 1.434 121.286 119.914 -0.104 0.000 2.252 457 V HA -0.268 3.852 4.120 0.000 0.000 0.249 457 V C -0.316 175.659 176.094 -0.199 0.000 1.056 457 V CA 2.572 64.771 62.300 -0.168 0.000 1.022 457 V CB -1.966 29.827 31.823 -0.050 0.000 0.641 457 V HN 0.212 nan 8.190 nan 0.000 0.445 458 P HA -0.223 nan 4.420 nan 0.000 0.217 458 P C 1.565 178.804 177.300 -0.102 0.000 1.148 458 P CA 1.627 64.687 63.100 -0.067 0.000 0.828 458 P CB -0.144 31.557 31.700 0.002 0.000 0.783 459 Y N 0.220 120.315 120.300 -0.341 0.000 2.200 459 Y HA -0.136 4.414 4.550 0.000 0.000 0.290 459 Y C 1.960 177.676 175.900 -0.308 0.000 1.137 459 Y CA 1.297 59.187 58.100 -0.350 0.000 1.163 459 Y CB -1.133 36.935 38.460 -0.654 0.000 0.988 459 Y HN -0.187 nan 8.280 nan 0.000 0.518 460 L N -0.315 120.526 121.223 -0.637 0.000 2.083 460 L HA -0.233 4.107 4.340 0.000 0.000 0.209 460 L C 2.424 179.068 176.870 -0.377 0.000 1.083 460 L CA 1.474 55.951 54.840 -0.604 0.000 0.752 460 L CB -0.558 41.215 42.059 -0.475 0.000 0.899 460 L HN 0.263 nan 8.230 nan 0.000 0.433 461 I N -0.204 120.211 120.570 -0.258 0.000 2.226 461 I HA -0.280 3.890 4.170 0.000 0.000 0.245 461 I C 2.828 178.864 176.117 -0.135 0.000 1.100 461 I CA 1.141 62.347 61.300 -0.156 0.000 1.374 461 I CB -0.539 37.400 38.000 -0.102 0.000 1.057 461 I HN 0.196 nan 8.210 nan 0.000 0.413 462 A N 1.204 123.950 122.820 -0.123 0.000 1.858 462 A HA -0.128 4.192 4.320 0.000 0.000 0.216 462 A C 2.451 180.085 177.584 0.083 0.000 1.190 462 A CA 2.010 54.045 52.037 -0.003 0.000 0.617 462 A CB -1.535 17.530 19.000 0.109 0.000 0.827 462 A HN 0.444 nan 8.150 nan 0.000 0.443 463 G N 0.308 109.028 108.800 -0.132 0.000 2.545 463 G HA2 -0.271 3.689 3.960 0.000 0.000 0.217 463 G HA3 -0.271 3.689 3.960 0.000 0.000 0.217 463 G C 1.508 176.371 174.900 -0.063 0.000 1.218 463 G CA 1.312 46.328 45.100 -0.139 0.000 0.787 463 G HN 0.496 nan 8.290 nan 0.000 0.571 464 I N 0.532 121.027 120.570 -0.125 0.000 2.236 464 I HA -0.322 3.848 4.170 0.000 0.000 0.249 464 I C 3.034 179.123 176.117 -0.047 0.000 1.102 464 I CA 1.602 62.852 61.300 -0.083 0.000 1.365 464 I CB -0.351 37.592 38.000 -0.095 0.000 1.051 464 I HN 0.304 nan 8.210 nan 0.000 0.420 465 Q N -0.431 119.330 119.800 -0.066 0.000 2.049 465 Q HA -0.175 4.165 4.340 0.000 0.000 0.198 465 Q C 2.316 178.271 176.000 -0.074 0.000 0.971 465 Q CA 1.150 56.901 55.803 -0.087 0.000 0.833 465 Q CB -0.190 28.454 28.738 -0.157 0.000 0.896 465 Q HN 0.613 nan 8.270 nan 0.000 0.434 466 H N -0.348 118.701 119.070 -0.034 0.000 2.387 466 H HA -0.053 4.503 4.556 0.000 0.000 0.299 466 H C 2.311 177.623 175.328 -0.026 0.000 1.099 466 H CA 1.278 57.309 56.048 -0.028 0.000 1.315 466 H CB 0.143 29.878 29.762 -0.045 0.000 1.380 466 H HN 0.144 nan 8.280 nan 0.000 0.513 467 S N -0.243 115.505 115.700 0.080 0.000 2.348 467 S HA -0.141 4.329 4.470 0.000 0.000 0.221 467 S C 2.570 177.191 174.600 0.035 0.000 1.033 467 S CA 1.035 59.255 58.200 0.033 0.000 1.010 467 S CB -0.382 62.819 63.200 0.001 0.000 0.891 467 S HN 0.463 nan 8.310 nan 0.000 0.442 468 C N 1.356 120.679 119.300 0.038 0.000 2.413 468 C HA -0.110 4.351 4.460 0.000 0.000 0.277 468 C C 2.799 177.870 174.990 0.135 0.000 1.265 468 C CA 1.061 60.117 59.018 0.064 0.000 1.752 468 C CB -1.373 26.393 27.740 0.043 0.000 1.998 468 C HN 0.677 nan 8.230 nan 0.000 0.489 469 Q N 0.910 120.795 119.800 0.141 0.000 1.993 469 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 469 Q C 1.627 177.616 176.000 -0.019 0.000 0.984 469 Q CA 2.173 58.056 55.803 0.133 0.000 0.837 469 Q CB -0.288 28.466 28.738 0.027 0.000 0.902 469 Q HN 0.546 nan 8.270 nan 0.000 0.423 470 D N 0.395 120.785 120.400 -0.016 0.000 2.203 470 D HA -0.192 4.448 4.640 0.000 0.000 0.199 470 D C 1.763 178.046 176.300 -0.028 0.000 0.997 470 D CA 1.333 55.310 54.000 -0.038 0.000 0.863 470 D CB -0.125 40.666 40.800 -0.014 0.000 0.928 470 D HN 0.364 nan 8.370 nan 0.000 0.458 471 I N -1.235 119.339 120.570 0.006 0.000 2.233 471 I HA -0.019 4.151 4.170 0.000 0.000 0.243 471 I C 1.776 177.919 176.117 0.043 0.000 1.093 471 I CA 1.255 62.560 61.300 0.010 0.000 1.380 471 I CB 0.012 38.020 38.000 0.013 0.000 1.067 471 I HN 0.233 nan 8.210 nan 0.000 0.413 472 G N 0.350 109.217 108.800 0.112 0.000 2.234 472 G HA2 -0.015 3.945 3.960 0.000 0.000 0.153 472 G HA3 -0.015 3.945 3.960 0.000 0.000 0.153 472 G C 0.102 175.208 174.900 0.343 0.000 1.013 472 G CA -0.170 45.050 45.100 0.200 0.000 0.712 472 G HN 0.519 nan 8.290 nan 0.000 0.491 473 A N 0.243 123.218 122.820 0.259 0.000 2.305 473 A HA 0.782 5.102 4.320 0.000 0.000 0.322 473 A C 0.867 178.412 177.584 -0.065 0.000 1.187 473 A CA -0.192 51.905 52.037 0.099 0.000 0.825 473 A CB 0.778 19.809 19.000 0.052 0.000 1.164 473 A HN 0.210 nan 8.150 nan 0.000 0.498 474 K N 0.787 120.980 120.400 -0.344 0.000 2.444 474 K HA 0.124 4.444 4.320 0.000 0.000 0.193 474 K C 0.047 176.483 176.600 -0.273 0.000 1.024 474 K CA 0.826 56.755 56.287 -0.598 0.000 1.077 474 K CB 0.026 32.109 32.500 -0.696 0.000 0.833 474 K HN 0.811 nan 8.250 nan 0.000 0.517 475 S N -1.645 113.968 115.700 -0.145 0.000 2.587 475 S HA 0.259 4.729 4.470 0.000 0.000 0.269 475 S C 0.418 174.998 174.600 -0.033 0.000 1.154 475 S CA -0.946 57.204 58.200 -0.082 0.000 0.824 475 S CB 0.608 63.763 63.200 -0.075 0.000 1.118 475 S HN -0.029 nan 8.310 nan 0.000 0.462 476 L N 0.651 121.865 121.223 -0.016 0.000 2.141 476 L HA -0.035 4.305 4.340 0.000 0.000 0.209 476 L C 2.618 179.505 176.870 0.029 0.000 1.094 476 L CA 1.512 56.358 54.840 0.010 0.000 0.763 476 L CB -1.021 41.044 42.059 0.010 0.000 0.908 476 L HN 0.863 nan 8.230 nan 0.000 0.437 477 T N -0.905 113.661 114.554 0.020 0.000 2.759 477 T HA -0.294 4.056 4.350 0.000 0.000 0.269 477 T C 1.841 176.570 174.700 0.049 0.000 1.042 477 T CA 1.567 63.688 62.100 0.035 0.000 1.140 477 T CB -0.121 68.757 68.868 0.016 0.000 0.864 477 T HN 0.376 nan 8.240 nan 0.000 0.455 478 Q N 0.376 120.192 119.800 0.027 0.000 2.049 478 Q HA -0.081 4.259 4.340 0.000 0.000 0.198 478 Q C 2.381 178.415 176.000 0.057 0.000 0.971 478 Q CA 1.077 56.901 55.803 0.035 0.000 0.833 478 Q CB -0.158 28.581 28.738 0.003 0.000 0.896 478 Q HN 0.347 nan 8.270 nan 0.000 0.434 479 V N 1.355 121.298 119.914 0.049 0.000 2.324 479 V HA -0.322 3.798 4.120 0.000 0.000 0.250 479 V C 2.365 178.505 176.094 0.075 0.000 1.060 479 V CA 2.305 64.638 62.300 0.056 0.000 1.042 479 V CB -0.602 31.251 31.823 0.049 0.000 0.650 479 V HN 0.365 nan 8.190 nan 0.000 0.450 480 R N -0.048 120.511 120.500 0.098 0.000 2.090 480 R HA -0.003 4.337 4.340 0.000 0.000 0.228 480 R C 2.444 178.891 176.300 0.245 0.000 1.110 480 R CA 1.267 57.448 56.100 0.135 0.000 0.973 480 R CB -0.564 29.869 30.300 0.222 0.000 0.869 480 R HN 0.523 nan 8.270 nan 0.000 0.440 481 A N 0.994 123.942 122.820 0.212 0.000 1.972 481 A HA -0.152 4.168 4.320 0.000 0.000 0.219 481 A C 2.109 179.802 177.584 0.181 0.000 1.169 481 A CA 1.302 53.466 52.037 0.211 0.000 0.635 481 A CB -0.348 18.726 19.000 0.123 0.000 0.810 481 A HN 0.190 nan 8.150 nan 0.000 0.446 482 M N -1.219 118.459 119.600 0.129 0.000 2.123 482 M HA -0.094 4.386 4.480 0.000 0.000 0.263 482 M C 2.386 178.756 176.300 0.117 0.000 1.069 482 M CA 1.988 57.351 55.300 0.104 0.000 1.133 482 M CB -0.443 32.199 32.600 0.070 0.000 1.356 482 M HN 0.638 nan 8.290 nan 0.000 0.415 483 M N -0.913 118.748 119.600 0.101 0.000 2.229 483 M HA -0.110 4.370 4.480 0.000 0.000 0.264 483 M C 1.361 177.723 176.300 0.102 0.000 1.063 483 M CA 1.897 57.271 55.300 0.122 0.000 1.114 483 M CB -0.969 31.704 32.600 0.120 0.000 1.387 483 M HN 0.065 nan 8.290 nan 0.000 0.420 484 Y N 1.021 121.428 120.300 0.180 0.000 2.457 484 Y HA 0.090 4.640 4.550 0.000 0.000 0.292 484 Y C 2.788 178.760 175.900 0.120 0.000 1.125 484 Y CA 1.102 59.295 58.100 0.155 0.000 1.254 484 Y CB -0.630 37.898 38.460 0.113 0.000 1.012 484 Y HN 0.600 nan 8.280 nan 0.000 0.555 485 S N -1.941 113.906 115.700 0.245 0.000 2.478 485 S HA 0.258 4.728 4.470 0.000 0.000 0.222 485 S C 1.914 176.596 174.600 0.136 0.000 1.008 485 S CA 0.600 58.898 58.200 0.164 0.000 0.928 485 S CB -0.049 63.227 63.200 0.127 0.000 0.781 485 S HN 0.524 nan 8.310 nan 0.000 0.518 486 G N 1.226 110.113 108.800 0.145 0.000 2.179 486 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 486 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 486 G C 0.556 175.513 174.900 0.096 0.000 0.990 486 G CA 0.458 45.633 45.100 0.125 0.000 0.646 486 G HN 0.584 nan 8.290 nan 0.000 0.517 487 E N -0.427 119.824 120.200 0.085 0.000 2.112 487 E HA 0.189 4.539 4.350 0.000 0.000 0.190 487 E C 1.322 177.940 176.600 0.030 0.000 0.979 487 E CA -0.136 56.297 56.400 0.055 0.000 0.814 487 E CB 0.055 29.788 29.700 0.055 0.000 0.762 487 E HN 0.514 nan 8.360 nan 0.000 0.460 488 L N 2.373 123.614 121.223 0.031 0.000 2.410 488 L HA 0.122 4.462 4.340 0.000 0.000 0.273 488 L C -0.542 176.259 176.870 -0.116 0.000 1.152 488 L CA -0.253 54.547 54.840 -0.067 0.000 0.855 488 L CB 0.500 42.522 42.059 -0.062 0.000 1.129 488 L HN 0.013 nan 8.230 nan 0.000 0.463 489 K N 4.846 125.103 120.400 -0.238 0.000 2.203 489 K HA 0.562 4.882 4.320 0.000 0.000 0.251 489 K C -1.060 175.307 176.600 -0.389 0.000 0.944 489 K CA -0.388 55.801 56.287 -0.163 0.000 0.829 489 K CB 1.986 34.454 32.500 -0.054 0.000 1.125 489 K HN 0.256 nan 8.250 nan 0.000 0.430 490 F N -0.035 119.949 119.950 0.056 0.000 2.631 490 F HA 0.464 4.991 4.527 0.000 0.000 0.328 490 F C 0.019 175.851 175.800 0.054 0.000 1.067 490 F CA -0.909 57.151 58.000 0.099 0.000 0.969 490 F CB 2.001 41.052 39.000 0.085 0.000 1.332 490 F HN 0.458 nan 8.300 nan 0.000 0.490 491 E N 0.982 121.364 120.200 0.303 0.000 2.321 491 E HA 0.301 4.651 4.350 0.000 0.000 0.281 491 E C -1.571 175.134 176.600 0.176 0.000 0.910 491 E CA -0.796 55.701 56.400 0.163 0.000 0.770 491 E CB 1.436 31.201 29.700 0.107 0.000 1.225 491 E HN 0.477 nan 8.360 nan 0.000 0.417 492 K N 2.491 122.948 120.400 0.094 0.000 2.336 492 K HA 0.262 4.582 4.320 0.000 0.000 0.262 492 K C -0.133 176.523 176.600 0.093 0.000 0.992 492 K CA -0.112 56.228 56.287 0.090 0.000 0.927 492 K CB 0.680 33.187 32.500 0.012 0.000 0.956 492 K HN 0.369 nan 8.250 nan 0.000 0.495 493 R N 1.121 121.679 120.500 0.097 0.000 2.451 493 R HA 0.116 4.456 4.340 0.000 0.000 0.307 493 R C -0.440 175.892 176.300 0.053 0.000 0.965 493 R CA -0.298 55.845 56.100 0.072 0.000 0.865 493 R CB 1.395 31.742 30.300 0.078 0.000 1.174 493 R HN 0.784 nan 8.270 nan 0.000 0.455 494 T N -0.102 114.474 114.554 0.035 0.000 2.766 494 T HA 0.064 4.415 4.350 0.000 0.000 0.295 494 T C 1.255 175.971 174.700 0.027 0.000 1.024 494 T CA -0.536 61.579 62.100 0.026 0.000 1.018 494 T CB 1.350 70.227 68.868 0.014 0.000 1.002 494 T HN 0.410 nan 8.240 nan 0.000 0.532 495 S N 0.853 116.567 115.700 0.023 0.000 2.387 495 S HA -0.127 4.343 4.470 0.000 0.000 0.230 495 S C 2.380 176.990 174.600 0.016 0.000 1.035 495 S CA 1.540 59.754 58.200 0.024 0.000 1.014 495 S CB -0.682 62.530 63.200 0.020 0.000 0.836 495 S HN 0.779 nan 8.310 nan 0.000 0.466 496 S N 1.363 117.066 115.700 0.005 0.000 2.406 496 S HA 0.071 4.541 4.470 0.000 0.000 0.228 496 S C 2.192 176.785 174.600 -0.011 0.000 1.020 496 S CA 0.779 58.972 58.200 -0.012 0.000 0.965 496 S CB -0.346 62.843 63.200 -0.020 0.000 0.798 496 S HN 0.608 nan 8.310 nan 0.000 0.488 497 A N 1.349 124.173 122.820 0.006 0.000 1.969 497 A HA -0.103 4.217 4.320 0.000 0.000 0.218 497 A C 2.082 179.683 177.584 0.029 0.000 1.169 497 A CA 1.056 53.102 52.037 0.015 0.000 0.635 497 A CB -0.444 18.571 19.000 0.025 0.000 0.810 497 A HN 0.505 nan 8.150 nan 0.000 0.445 498 Q N -0.585 119.237 119.800 0.036 0.000 2.083 498 Q HA -0.072 4.268 4.340 0.000 0.000 0.198 498 Q C 2.110 178.141 176.000 0.052 0.000 0.969 498 Q CA 1.438 57.270 55.803 0.049 0.000 0.838 498 Q CB -0.257 28.515 28.738 0.056 0.000 0.900 498 Q HN 0.473 nan 8.270 nan 0.000 0.436 499 V N 1.461 121.398 119.914 0.038 0.000 2.343 499 V HA -0.273 3.847 4.120 0.000 0.000 0.247 499 V C 2.228 178.368 176.094 0.076 0.000 1.051 499 V CA 2.152 64.477 62.300 0.043 0.000 1.036 499 V CB -0.555 31.269 31.823 0.002 0.000 0.654 499 V HN 0.455 nan 8.190 nan 0.000 0.451 500 E N 0.418 120.633 120.200 0.025 0.000 2.204 500 E HA -0.145 4.205 4.350 0.000 0.000 0.194 500 E C 2.215 178.928 176.600 0.188 0.000 0.989 500 E CA 1.189 57.627 56.400 0.063 0.000 0.824 500 E CB -0.343 29.340 29.700 -0.028 0.000 0.756 500 E HN 0.571 nan 8.360 nan 0.000 0.477 501 G N 0.799 109.659 108.800 0.099 0.000 2.422 501 G HA2 -0.105 3.855 3.960 0.000 0.000 0.218 501 G HA3 -0.105 3.855 3.960 0.000 0.000 0.218 501 G C 0.813 175.745 174.900 0.053 0.000 1.146 501 G CA 0.672 45.812 45.100 0.067 0.000 0.769 501 G HN 0.385 nan 8.290 nan 0.000 0.547 502 G N -0.948 107.894 108.800 0.070 0.000 2.531 502 G HA2 0.429 4.389 3.960 0.000 0.000 0.281 502 G HA3 0.429 4.389 3.960 0.000 0.000 0.281 502 G C -0.536 174.340 174.900 -0.039 0.000 1.382 502 G CA -0.373 44.739 45.100 0.020 0.000 1.045 502 G HN 0.176 nan 8.290 nan 0.000 0.533 503 V N 1.282 121.116 119.914 -0.134 0.000 2.637 503 V HA 0.436 4.556 4.120 0.000 0.000 0.296 503 V C 0.170 176.152 176.094 -0.187 0.000 1.046 503 V CA 0.204 62.302 62.300 -0.337 0.000 1.066 503 V CB 0.141 31.557 31.823 -0.677 0.000 0.968 503 V HN 1.038 nan 8.190 nan 0.000 0.483 504 H N 0.548 119.530 119.070 -0.147 0.000 2.981 504 H HA 0.540 5.096 4.556 0.000 0.000 0.327 504 H C 0.028 175.321 175.328 -0.059 0.000 1.342 504 H CA -0.709 55.295 56.048 -0.072 0.000 1.123 504 H CB 1.021 30.759 29.762 -0.040 0.000 1.851 504 H HN 0.380 nan 8.280 nan 0.000 0.531 505 S N -0.758 115.070 115.700 0.213 0.000 3.380 505 S HA -0.171 4.299 4.470 0.000 0.000 0.300 505 S C -0.246 174.397 174.600 0.072 0.000 1.255 505 S CA 0.973 59.263 58.200 0.150 0.000 0.963 505 S CB -1.724 61.617 63.200 0.236 0.000 1.106 505 S HN 0.580 nan 8.310 nan 0.000 0.629 506 L N 1.007 122.259 121.223 0.047 0.000 2.331 506 L HA 0.458 4.798 4.340 0.000 0.000 0.275 506 L C 1.613 178.565 176.870 0.136 0.000 1.022 506 L CA -0.844 54.041 54.840 0.075 0.000 0.812 506 L CB 0.782 42.860 42.059 0.031 0.000 1.257 506 L HN 0.241 nan 8.230 nan 0.000 0.435 507 H N 1.514 120.628 119.070 0.074 0.000 2.470 507 H HA 0.045 4.601 4.556 0.000 0.000 0.289 507 H C 0.025 175.406 175.328 0.087 0.000 1.033 507 H CA 0.948 57.037 56.048 0.069 0.000 1.331 507 H CB 0.698 30.487 29.762 0.046 0.000 1.414 507 H HN 0.685 nan 8.280 nan 0.000 0.545 508 S N -1.203 114.664 115.700 0.278 0.000 2.622 508 S HA 0.449 4.919 4.470 0.000 0.000 0.275 508 S C -1.649 173.129 174.600 0.295 0.000 1.112 508 S CA -0.508 57.828 58.200 0.227 0.000 0.837 508 S CB 1.546 64.877 63.200 0.218 0.000 1.082 508 S HN 0.450 nan 8.310 nan 0.000 0.456 509 Y N -1.273 119.046 120.300 0.031 0.000 2.687 509 Y HA 0.795 5.345 4.550 0.000 0.000 0.338 509 Y C -1.365 174.537 175.900 0.004 0.000 1.189 509 Y CA -0.902 57.206 58.100 0.013 0.000 1.097 509 Y CB 0.452 38.912 38.460 0.001 0.000 1.342 509 Y HN 0.855 nan 8.280 nan 0.000 0.461 510 E N 1.565 121.790 120.200 0.041 0.000 2.334 510 E HA 0.586 4.936 4.350 0.000 0.000 0.256 510 E C -1.684 174.973 176.600 0.094 0.000 0.958 510 E CA -1.590 54.778 56.400 -0.053 0.000 0.821 510 E CB 2.265 31.947 29.700 -0.029 0.000 1.269 510 E HN 0.553 nan 8.360 nan 0.000 0.413 511 K N 1.095 121.514 120.400 0.031 0.000 2.535 511 K HA 0.392 4.713 4.320 0.000 0.000 0.251 511 K C -1.520 175.080 176.600 0.000 0.000 0.942 511 K CA -0.480 55.848 56.287 0.067 0.000 0.798 511 K CB 1.438 34.014 32.500 0.127 0.000 1.267 511 K HN 0.351 nan 8.250 nan 0.000 0.434 512 R N 4.471 124.958 120.500 -0.023 0.000 2.532 512 R HA 0.318 4.658 4.340 0.000 0.000 0.297 512 R C 0.384 176.627 176.300 -0.095 0.000 0.984 512 R CA -0.420 55.623 56.100 -0.096 0.000 0.884 512 R CB 1.345 31.565 30.300 -0.133 0.000 1.182 512 R HN 0.568 nan 8.270 nan 0.000 0.442 513 L N 2.756 123.905 121.223 -0.124 0.000 2.253 513 L HA 0.212 4.552 4.340 0.000 0.000 0.205 513 L C 0.320 177.019 176.870 -0.284 0.000 1.078 513 L CA 0.941 55.719 54.840 -0.104 0.000 0.805 513 L CB 0.142 42.212 42.059 0.018 0.000 0.963 513 L HN 0.466 nan 8.230 nan 0.000 0.459 514 F N 0.000 119.625 119.950 -0.542 0.000 2.286 514 F HA 0.000 4.527 4.527 0.000 0.000 0.279 514 F CA 0.000 57.703 58.000 -0.495 0.000 1.383 514 F CB 0.000 38.469 39.000 -0.886 0.000 1.145 514 F HN 0.000 nan 8.300 nan 0.000 0.574