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 1vl4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTFEEFKDRL FALAKKNGVE VQISFLETRE FSLRLANGDL DQYTDAGKFN DATA SEQUENCE VEIKVLKDGK TGTFRTQVLE NPEKCFEEAL SNLQVKXXXX KEYFFEGGKE DATA SEQUENCE YREMETYVGR FEKLSVKEKM DMAKKAHESA AKDERVVMVP TVMYKDMVIK DATA SEQUENCE KIITNTLGLD VESQMDGGFL FAMAIARDAN PRSGSWYELA RTPEDLNPEE DATA SEQUENCE IGKRAAEEAI SLIGSKTIPS GKYPVLMRNT ALLDLMEMFI PMISAENVQK DATA SEQUENCE NLSPLKGKLG EQVGNPAVSI KDLPYHPKGL SSTPFDDEGV PTTEKFVLEN DATA SEQUENCE GVLKTFLHNL KTARKEGVEP TGNGFVGGIR PVNLMLMPGE KSFEELLKEM DATA SEQUENCE DRGVVITEVE GMHAGANSIS GEFSLFAKGY WVENGEIAHG VEDITISGNF DATA SEQUENCE LDLLRKIVLV GNDVKVSQHT IAPSVLVEVL DVA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.065 0.000 1.140 1 M CA 0.000 nan 55.300 nan 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 T N -1.106 113.494 114.554 0.077 0.000 2.929 2 T HA -0.005 4.339 4.350 -0.010 0.000 0.271 2 T C 1.570 176.365 174.700 0.159 0.000 1.085 2 T CA 2.248 64.409 62.100 0.102 0.000 1.125 2 T CB -0.701 68.222 68.868 0.091 0.000 0.874 2 T HN 1.386 nan 8.240 nan 0.000 0.494 3 F N 2.380 122.374 119.950 0.073 0.000 2.102 3 F HA -0.004 4.512 4.527 -0.018 0.000 0.298 3 F C 2.430 178.278 175.800 0.081 0.000 1.105 3 F CA 1.333 59.401 58.000 0.113 0.000 1.239 3 F CB -0.267 38.772 39.000 0.064 0.000 0.991 3 F HN -0.014 nan 8.300 nan 0.000 0.474 4 E N 0.676 120.858 120.200 -0.030 0.000 2.085 4 E HA -0.225 4.118 4.350 -0.010 0.000 0.194 4 E C 2.155 178.644 176.600 -0.185 0.000 0.994 4 E CA 1.668 57.974 56.400 -0.156 0.000 0.801 4 E CB -0.301 29.370 29.700 -0.048 0.000 0.743 4 E HN 0.623 nan 8.360 nan 0.000 0.453 5 E N -0.523 119.632 120.200 -0.074 0.000 2.072 5 E HA -0.148 4.196 4.350 -0.010 0.000 0.191 5 E C 1.926 178.489 176.600 -0.063 0.000 0.985 5 E CA 0.659 57.027 56.400 -0.053 0.000 0.801 5 E CB -0.219 29.488 29.700 0.011 0.000 0.750 5 E HN 0.155 nan 8.360 nan 0.000 0.452 6 F N 2.261 122.101 119.950 -0.183 0.000 2.075 6 F HA -0.221 4.306 4.527 0.000 0.000 0.297 6 F C 2.365 177.998 175.800 -0.277 0.000 1.113 6 F CA 1.778 59.680 58.000 -0.164 0.000 1.218 6 F CB -0.049 38.897 39.000 -0.090 0.000 0.984 6 F HN -0.213 nan 8.300 nan 0.000 0.472 7 K N 0.164 120.338 120.400 -0.376 0.000 2.059 7 K HA -0.261 4.053 4.320 -0.010 0.000 0.212 7 K C 1.739 177.955 176.600 -0.639 0.000 1.050 7 K CA 2.295 58.202 56.287 -0.633 0.000 0.927 7 K CB -0.486 31.466 32.500 -0.913 0.000 0.714 7 K HN 0.250 nan 8.250 nan 0.000 0.447 8 D N 0.144 120.272 120.400 -0.454 0.000 2.117 8 D HA -0.125 4.509 4.640 -0.010 0.000 0.197 8 D C 2.179 178.363 176.300 -0.194 0.000 0.987 8 D CA 0.828 54.645 54.000 -0.305 0.000 0.829 8 D CB -0.102 40.580 40.800 -0.196 0.000 0.961 8 D HN 0.190 nan 8.370 nan 0.000 0.460 9 R N 0.343 120.715 120.500 -0.212 0.000 2.073 9 R HA -0.043 4.291 4.340 -0.010 0.000 0.234 9 R C 2.593 178.766 176.300 -0.211 0.000 1.134 9 R CA 0.450 56.432 56.100 -0.197 0.000 0.952 9 R CB -0.971 29.195 30.300 -0.223 0.000 0.850 9 R HN 0.302 nan 8.270 nan 0.000 0.433 10 L N -0.218 120.862 121.223 -0.238 0.000 2.017 10 L HA -0.189 4.145 4.340 -0.010 0.000 0.208 10 L C 2.426 179.353 176.870 0.094 0.000 1.073 10 L CA 1.216 55.989 54.840 -0.112 0.000 0.745 10 L CB -0.473 41.559 42.059 -0.045 0.000 0.894 10 L HN 0.043 nan 8.230 nan 0.000 0.432 11 F N 0.177 120.047 119.950 -0.133 0.000 2.171 11 F HA -0.184 4.338 4.527 -0.008 0.000 0.300 11 F C 2.614 178.346 175.800 -0.112 0.000 1.090 11 F CA 0.853 58.804 58.000 -0.082 0.000 1.293 11 F CB -1.315 37.649 39.000 -0.061 0.000 1.013 11 F HN 0.034 nan 8.300 nan 0.000 0.486 12 A N 0.138 122.988 122.820 0.050 0.000 1.902 12 A HA -0.137 4.176 4.320 -0.010 0.000 0.217 12 A C 2.350 179.843 177.584 -0.151 0.000 1.181 12 A CA 1.349 53.357 52.037 -0.047 0.000 0.623 12 A CB -1.130 17.828 19.000 -0.070 0.000 0.818 12 A HN 0.353 nan 8.150 nan 0.000 0.443 13 L N -0.672 120.371 121.223 -0.301 0.000 2.042 13 L HA -0.244 4.090 4.340 -0.010 0.000 0.210 13 L C 3.113 179.655 176.870 -0.547 0.000 1.076 13 L CA 1.159 55.633 54.840 -0.610 0.000 0.749 13 L CB -0.523 40.814 42.059 -1.204 0.000 0.893 13 L HN 0.456 nan 8.230 nan 0.000 0.432 14 A N 0.011 122.656 122.820 -0.291 0.000 1.865 14 A HA -0.257 4.057 4.320 -0.010 0.000 0.217 14 A C 2.327 179.922 177.584 0.019 0.000 1.191 14 A CA 1.949 54.011 52.037 0.042 0.000 0.623 14 A CB -0.458 18.597 19.000 0.092 0.000 0.826 14 A HN 0.315 nan 8.150 nan 0.000 0.444 15 K N -0.535 119.849 120.400 -0.028 0.000 2.063 15 K HA -0.175 4.139 4.320 -0.010 0.000 0.208 15 K C 2.339 178.928 176.600 -0.019 0.000 1.048 15 K CA 1.688 57.963 56.287 -0.019 0.000 0.928 15 K CB -0.198 32.289 32.500 -0.022 0.000 0.713 15 K HN 0.344 nan 8.250 nan 0.000 0.442 16 K N 1.232 121.603 120.400 -0.048 0.000 2.152 16 K HA -0.089 4.224 4.320 -0.010 0.000 0.206 16 K C 1.308 177.908 176.600 -0.001 0.000 1.048 16 K CA 1.408 57.671 56.287 -0.040 0.000 0.933 16 K CB -0.318 32.134 32.500 -0.080 0.000 0.721 16 K HN 0.315 nan 8.250 nan 0.000 0.447 17 N N -0.821 117.902 118.700 0.039 0.000 2.236 17 N HA 0.104 4.838 4.740 -0.010 0.000 0.196 17 N C 0.751 176.315 175.510 0.089 0.000 1.114 17 N CA 0.759 53.875 53.050 0.109 0.000 0.859 17 N CB 0.927 39.577 38.487 0.272 0.000 0.982 17 N HN 0.534 nan 8.380 nan 0.000 0.493 18 G N 1.543 110.378 108.800 0.057 0.000 2.221 18 G HA2 -0.250 3.703 3.960 -0.010 0.000 0.265 18 G HA3 -0.250 3.703 3.960 -0.010 0.000 0.265 18 G C 0.124 175.049 174.900 0.042 0.000 1.041 18 G CA 0.828 45.949 45.100 0.036 0.000 0.807 18 G HN 0.314 nan 8.290 nan 0.000 0.502 19 V N -4.626 115.334 119.914 0.077 0.000 3.126 19 V HA 0.971 5.085 4.120 -0.010 0.000 0.314 19 V C -0.087 176.051 176.094 0.073 0.000 1.138 19 V CA -1.523 60.818 62.300 0.068 0.000 1.034 19 V CB 2.194 34.078 31.823 0.102 0.000 1.075 19 V HN 0.169 nan 8.190 nan 0.000 0.442 20 E N 0.650 120.885 120.200 0.058 0.000 2.250 20 E HA 0.699 5.043 4.350 -0.010 0.000 0.269 20 E C -0.988 175.780 176.600 0.279 0.000 1.018 20 E CA -0.517 55.957 56.400 0.122 0.000 0.873 20 E CB 2.494 32.273 29.700 0.132 0.000 1.134 20 E HN 0.677 nan 8.360 nan 0.000 0.403 21 V N 1.010 121.071 119.914 0.246 0.000 2.876 21 V HA 0.340 4.454 4.120 -0.010 0.000 0.312 21 V C -1.268 174.860 176.094 0.057 0.000 1.085 21 V CA -0.520 61.941 62.300 0.267 0.000 0.945 21 V CB 2.116 34.101 31.823 0.270 0.000 1.017 21 V HN 0.677 nan 8.190 nan 0.000 0.428 22 Q N 4.614 124.378 119.800 -0.060 0.000 2.337 22 Q HA 0.691 5.025 4.340 -0.010 0.000 0.270 22 Q C -1.847 174.157 176.000 0.006 0.000 1.043 22 Q CA -0.641 54.994 55.803 -0.281 0.000 0.794 22 Q CB 2.123 30.258 28.738 -1.006 0.000 1.281 22 Q HN 0.782 nan 8.270 nan 0.000 0.446 23 I N 2.308 122.955 120.570 0.128 0.000 2.418 23 I HA 0.384 4.548 4.170 -0.010 0.000 0.287 23 I C -0.764 175.486 176.117 0.221 0.000 1.008 23 I CA -0.609 60.834 61.300 0.239 0.000 1.104 23 I CB 2.228 40.446 38.000 0.363 0.000 1.264 23 I HN 0.467 nan 8.210 nan 0.000 0.438 24 S N 5.931 121.740 115.700 0.181 0.000 2.473 24 S HA 0.601 5.065 4.470 -0.010 0.000 0.307 24 S C -0.913 173.798 174.600 0.186 0.000 1.094 24 S CA -0.485 57.807 58.200 0.154 0.000 1.070 24 S CB 1.504 64.748 63.200 0.074 0.000 1.019 24 S HN 0.433 nan 8.310 nan 0.000 0.480 25 F N 3.989 123.924 119.950 -0.024 0.000 2.507 25 F HA 0.795 5.314 4.527 -0.012 0.000 0.325 25 F C -1.637 174.092 175.800 -0.119 0.000 1.116 25 F CA -1.377 56.545 58.000 -0.130 0.000 0.930 25 F CB 1.057 39.898 39.000 -0.266 0.000 1.146 25 F HN 0.410 nan 8.300 nan 0.000 0.447 26 L N 5.719 126.758 121.223 -0.306 0.000 2.439 26 L HA 0.543 4.876 4.340 -0.010 0.000 0.270 26 L C -1.505 175.160 176.870 -0.343 0.000 0.972 26 L CA -0.200 54.537 54.840 -0.172 0.000 0.836 26 L CB 1.787 43.760 42.059 -0.144 0.000 1.255 26 L HN 0.776 nan 8.230 nan 0.000 0.404 27 E N 2.765 122.898 120.200 -0.112 0.000 2.246 27 E HA 0.673 5.017 4.350 -0.010 0.000 0.266 27 E C -1.456 175.158 176.600 0.023 0.000 0.880 27 E CA -0.499 55.879 56.400 -0.037 0.000 0.762 27 E CB 1.646 31.379 29.700 0.055 0.000 1.180 27 E HN 0.676 nan 8.360 nan 0.000 0.416 28 T N 1.808 116.368 114.554 0.010 0.000 2.900 28 T HA 0.702 5.046 4.350 -0.010 0.000 0.295 28 T C -0.842 173.876 174.700 0.029 0.000 1.044 28 T CA -0.972 61.137 62.100 0.015 0.000 0.995 28 T CB 1.780 70.641 68.868 -0.011 0.000 1.072 28 T HN 0.340 nan 8.240 nan 0.000 0.473 29 R N 1.535 122.062 120.500 0.046 0.000 2.538 29 R HA 0.541 4.874 4.340 -0.010 0.000 0.292 29 R C -1.135 175.213 176.300 0.079 0.000 1.008 29 R CA -0.616 55.524 56.100 0.068 0.000 0.896 29 R CB 1.293 31.644 30.300 0.084 0.000 1.187 29 R HN 0.995 nan 8.270 nan 0.000 0.440 30 E N 3.550 123.805 120.200 0.092 0.000 2.356 30 E HA 0.462 4.806 4.350 -0.010 0.000 0.275 30 E C -1.549 175.170 176.600 0.197 0.000 0.904 30 E CA -0.828 55.633 56.400 0.101 0.000 0.757 30 E CB 2.162 31.873 29.700 0.017 0.000 1.232 30 E HN 0.314 nan 8.360 nan 0.000 0.442 31 F N 1.915 121.913 119.950 0.080 0.000 2.557 31 F HA 0.512 5.031 4.527 -0.013 0.000 0.316 31 F C -1.298 174.613 175.800 0.184 0.000 1.141 31 F CA -0.179 57.914 58.000 0.154 0.000 0.922 31 F CB 2.040 41.163 39.000 0.205 0.000 1.194 31 F HN 0.690 nan 8.300 nan 0.000 0.443 32 S N 6.129 121.612 115.700 -0.361 0.000 2.569 32 S HA 0.919 5.383 4.470 -0.010 0.000 0.280 32 S C -1.527 172.964 174.600 -0.182 0.000 1.111 32 S CA -0.768 57.382 58.200 -0.083 0.000 0.887 32 S CB 2.142 65.306 63.200 -0.061 0.000 1.095 32 S HN 1.091 nan 8.310 nan 0.000 0.476 33 L N -0.958 120.344 121.223 0.131 0.000 2.466 33 L HA 0.826 5.160 4.340 -0.010 0.000 0.258 33 L C -0.813 176.165 176.870 0.181 0.000 0.973 33 L CA -0.904 54.021 54.840 0.141 0.000 0.826 33 L CB 2.010 44.179 42.059 0.183 0.000 1.372 33 L HN 0.971 nan 8.230 nan 0.000 0.409 34 R N 2.628 123.210 120.500 0.136 0.000 2.532 34 R HA 0.781 5.114 4.340 -0.010 0.000 0.297 34 R C -1.737 174.628 176.300 0.109 0.000 0.984 34 R CA -0.665 55.515 56.100 0.133 0.000 0.884 34 R CB 1.502 31.863 30.300 0.102 0.000 1.182 34 R HN 0.904 nan 8.270 nan 0.000 0.442 35 L N 3.381 124.671 121.223 0.112 0.000 2.307 35 L HA 0.644 4.977 4.340 -0.010 0.000 0.282 35 L C -0.078 176.844 176.870 0.086 0.000 1.051 35 L CA -0.944 53.939 54.840 0.072 0.000 0.804 35 L CB 1.805 43.893 42.059 0.048 0.000 1.197 35 L HN 0.693 nan 8.230 nan 0.000 0.431 36 A N 2.952 125.806 122.820 0.057 0.000 2.285 36 A HA 0.407 4.721 4.320 -0.010 0.000 0.310 36 A C 0.234 177.850 177.584 0.053 0.000 1.266 36 A CA -0.551 51.525 52.037 0.065 0.000 0.832 36 A CB 0.250 19.279 19.000 0.049 0.000 1.163 36 A HN 0.863 nan 8.150 nan 0.000 0.499 37 N N 1.734 120.489 118.700 0.093 0.000 2.714 37 N HA -0.265 4.469 4.740 -0.010 0.000 0.252 37 N C 1.118 176.649 175.510 0.034 0.000 1.014 37 N CA 2.009 55.130 53.050 0.117 0.000 0.735 37 N CB -1.002 37.532 38.487 0.079 0.000 0.924 37 N HN 1.967 nan 8.380 nan 0.000 0.540 38 G N -1.111 107.611 108.800 -0.131 0.000 2.284 38 G HA2 -0.307 3.647 3.960 -0.010 0.000 0.247 38 G HA3 -0.307 3.647 3.960 -0.010 0.000 0.247 38 G C -0.234 174.492 174.900 -0.291 0.000 1.012 38 G CA 0.563 45.268 45.100 -0.658 0.000 0.618 38 G HN 0.511 nan 8.290 nan 0.000 0.521 39 D N 0.701 121.029 120.400 -0.121 0.000 2.249 39 D HA 0.602 5.235 4.640 -0.010 0.000 0.246 39 D C 0.864 177.149 176.300 -0.024 0.000 1.114 39 D CA 0.718 54.679 54.000 -0.064 0.000 0.854 39 D CB 1.073 41.856 40.800 -0.029 0.000 1.132 39 D HN 1.043 nan 8.370 nan 0.000 0.461 40 L N 2.876 124.090 121.223 -0.016 0.000 2.600 40 L HA 0.199 4.533 4.340 -0.010 0.000 0.278 40 L C 1.109 178.006 176.870 0.045 0.000 1.139 40 L CA 0.147 54.999 54.840 0.021 0.000 0.933 40 L CB -0.574 41.491 42.059 0.011 0.000 1.266 40 L HN 0.648 nan 8.230 nan 0.000 0.471 41 D N 0.638 121.073 120.400 0.058 0.000 2.407 41 D HA 0.100 4.734 4.640 -0.010 0.000 0.208 41 D C 0.424 176.767 176.300 0.071 0.000 1.083 41 D CA 0.437 54.471 54.000 0.055 0.000 0.844 41 D CB 1.071 41.894 40.800 0.039 0.000 0.967 41 D HN 0.726 nan 8.370 nan 0.000 0.506 42 Q N -0.321 119.541 119.800 0.104 0.000 2.468 42 Q HA 0.354 4.687 4.340 -0.010 0.000 0.263 42 Q C -2.135 173.948 176.000 0.138 0.000 0.979 42 Q CA -0.851 54.998 55.803 0.075 0.000 0.932 42 Q CB 1.774 30.523 28.738 0.018 0.000 1.462 42 Q HN 0.190 nan 8.270 nan 0.000 0.403 43 Y N -1.374 118.873 120.300 -0.088 0.000 2.656 43 Y HA 0.827 5.370 4.550 -0.012 0.000 0.334 43 Y C -1.653 174.121 175.900 -0.209 0.000 1.179 43 Y CA -0.768 57.219 58.100 -0.188 0.000 1.050 43 Y CB 1.798 40.129 38.460 -0.216 0.000 1.308 43 Y HN 0.383 nan 8.280 nan 0.000 0.456 44 T N 2.205 116.568 114.554 -0.319 0.000 2.916 44 T HA 0.397 4.740 4.350 -0.010 0.000 0.298 44 T C -2.129 172.427 174.700 -0.239 0.000 1.031 44 T CA -0.518 61.391 62.100 -0.319 0.000 0.993 44 T CB 1.585 70.326 68.868 -0.213 0.000 1.045 44 T HN 0.689 nan 8.240 nan 0.000 0.454 45 D N 1.632 121.996 120.400 -0.060 0.000 2.473 45 D HA 0.626 5.260 4.640 -0.010 0.000 0.253 45 D C -1.171 175.178 176.300 0.083 0.000 1.233 45 D CA -0.292 53.789 54.000 0.136 0.000 0.908 45 D CB 1.040 42.050 40.800 0.349 0.000 1.170 45 D HN 0.775 nan 8.370 nan 0.000 0.558 46 A N 2.069 124.930 122.820 0.068 0.000 2.515 46 A HA 0.832 5.146 4.320 -0.010 0.000 0.298 46 A C -0.199 177.410 177.584 0.042 0.000 1.059 46 A CA -0.549 51.507 52.037 0.032 0.000 0.698 46 A CB 1.814 20.806 19.000 -0.012 0.000 1.289 46 A HN 0.462 nan 8.150 nan 0.000 0.404 47 G N 0.810 109.628 108.800 0.031 0.000 2.461 47 G HA2 0.625 4.579 3.960 -0.010 0.000 0.323 47 G HA3 0.625 4.579 3.960 -0.010 0.000 0.323 47 G C -0.856 174.053 174.900 0.016 0.000 1.229 47 G CA -0.576 44.540 45.100 0.026 0.000 0.941 47 G HN 0.685 nan 8.290 nan 0.000 0.477 48 K N 0.225 120.636 120.400 0.018 0.000 2.435 48 K HA 0.643 4.957 4.320 -0.010 0.000 0.251 48 K C -1.993 174.643 176.600 0.060 0.000 0.954 48 K CA -0.812 55.484 56.287 0.015 0.000 0.820 48 K CB 2.986 35.470 32.500 -0.027 0.000 1.292 48 K HN 0.395 nan 8.250 nan 0.000 0.436 49 F N 1.565 121.405 119.950 -0.184 0.000 2.630 49 F HA 0.412 4.944 4.527 0.008 0.000 0.325 49 F C -1.791 173.846 175.800 -0.273 0.000 1.184 49 F CA -0.556 57.269 58.000 -0.290 0.000 1.011 49 F CB 1.491 40.326 39.000 -0.276 0.000 1.268 49 F HN 0.388 nan 8.300 nan 0.000 0.480 50 N N 4.735 122.865 118.700 -0.951 0.000 2.295 50 N HA 0.608 5.341 4.740 -0.010 0.000 0.293 50 N C -1.772 173.207 175.510 -0.884 0.000 1.040 50 N CA -0.392 52.200 53.050 -0.763 0.000 0.840 50 N CB 3.056 41.303 38.487 -0.400 0.000 1.468 50 N HN 0.357 nan 8.380 nan 0.000 0.478 51 V N 1.479 120.979 119.914 -0.689 0.000 2.444 51 V HA 0.310 4.424 4.120 -0.010 0.000 0.294 51 V C 0.091 176.080 176.094 -0.175 0.000 1.022 51 V CA -0.749 61.336 62.300 -0.359 0.000 0.850 51 V CB 1.960 33.627 31.823 -0.260 0.000 0.992 51 V HN 0.578 nan 8.190 nan 0.000 0.426 52 E N 4.431 124.594 120.200 -0.061 0.000 2.156 52 E HA 0.581 4.925 4.350 -0.010 0.000 0.279 52 E C -1.392 175.266 176.600 0.097 0.000 0.965 52 E CA -0.667 55.724 56.400 -0.016 0.000 0.789 52 E CB 1.400 31.092 29.700 -0.014 0.000 1.098 52 E HN 0.626 nan 8.360 nan 0.000 0.397 53 I N 4.814 125.465 120.570 0.136 0.000 2.355 53 I HA 0.274 4.438 4.170 -0.010 0.000 0.288 53 I C -0.185 176.037 176.117 0.174 0.000 0.999 53 I CA -0.353 61.073 61.300 0.209 0.000 1.163 53 I CB 1.348 39.526 38.000 0.297 0.000 1.316 53 I HN 0.281 nan 8.210 nan 0.000 0.454 54 K N 7.030 127.530 120.400 0.166 0.000 2.413 54 K HA 0.636 4.950 4.320 -0.010 0.000 0.257 54 K C -0.763 176.020 176.600 0.305 0.000 0.946 54 K CA -0.703 55.706 56.287 0.203 0.000 0.823 54 K CB 1.677 34.304 32.500 0.211 0.000 1.109 54 K HN 0.481 nan 8.250 nan 0.000 0.427 55 V N 2.095 122.128 119.914 0.199 0.000 2.863 55 V HA 0.658 4.772 4.120 -0.010 0.000 0.307 55 V C -0.913 175.245 176.094 0.108 0.000 1.061 55 V CA -0.901 61.496 62.300 0.163 0.000 1.024 55 V CB 1.339 33.135 31.823 -0.044 0.000 1.049 55 V HN 0.699 nan 8.190 nan 0.000 0.471 56 L N 2.921 124.132 121.223 -0.020 0.000 2.406 56 L HA 0.704 5.037 4.340 -0.010 0.000 0.272 56 L C -0.605 176.171 176.870 -0.156 0.000 0.980 56 L CA -0.359 54.325 54.840 -0.261 0.000 0.831 56 L CB 1.449 42.999 42.059 -0.847 0.000 1.253 56 L HN 0.980 nan 8.230 nan 0.000 0.406 57 K N 4.149 124.480 120.400 -0.115 0.000 2.578 57 K HA 0.379 4.693 4.320 -0.010 0.000 0.250 57 K C -1.012 175.547 176.600 -0.069 0.000 0.955 57 K CA -0.378 55.864 56.287 -0.074 0.000 0.825 57 K CB 1.055 33.527 32.500 -0.046 0.000 1.151 57 K HN 0.707 nan 8.250 nan 0.000 0.432 58 D N 3.273 123.635 120.400 -0.064 0.000 2.723 58 D HA -0.183 4.450 4.640 -0.010 0.000 0.236 58 D C 0.650 176.921 176.300 -0.049 0.000 1.138 58 D CA 1.834 55.805 54.000 -0.049 0.000 0.676 58 D CB -1.120 39.659 40.800 -0.035 0.000 1.069 58 D HN 1.112 nan 8.370 nan 0.000 0.430 59 G N -0.697 108.063 108.800 -0.067 0.000 2.184 59 G HA2 -0.379 3.575 3.960 -0.010 0.000 0.264 59 G HA3 -0.379 3.575 3.960 -0.010 0.000 0.264 59 G C 0.341 175.210 174.900 -0.050 0.000 0.975 59 G CA 0.875 45.945 45.100 -0.050 0.000 0.642 59 G HN 0.488 nan 8.290 nan 0.000 0.536 60 K N 1.197 121.561 120.400 -0.059 0.000 2.138 60 K HA 0.579 4.893 4.320 -0.010 0.000 0.263 60 K C 0.503 177.066 176.600 -0.062 0.000 0.965 60 K CA 0.147 56.406 56.287 -0.046 0.000 0.868 60 K CB 1.289 33.768 32.500 -0.035 0.000 1.083 60 K HN 0.301 nan 8.250 nan 0.000 0.443 61 T N -1.520 113.014 114.554 -0.034 0.000 2.925 61 T HA 0.693 5.037 4.350 -0.010 0.000 0.285 61 T C 0.139 174.843 174.700 0.007 0.000 1.021 61 T CA -0.968 61.129 62.100 -0.006 0.000 1.042 61 T CB 1.790 70.682 68.868 0.040 0.000 1.037 61 T HN 0.580 nan 8.240 nan 0.000 0.481 62 G N 1.020 109.832 108.800 0.020 0.000 2.662 62 G HA2 0.635 4.589 3.960 -0.010 0.000 0.302 62 G HA3 0.635 4.589 3.960 -0.010 0.000 0.302 62 G C -0.561 174.371 174.900 0.053 0.000 1.389 62 G CA -0.764 44.343 45.100 0.012 0.000 0.998 62 G HN 1.083 nan 8.290 nan 0.000 0.502 63 T N -1.270 113.330 114.554 0.077 0.000 2.916 63 T HA 0.812 5.156 4.350 -0.010 0.000 0.292 63 T C -1.408 173.420 174.700 0.213 0.000 1.055 63 T CA -0.956 61.217 62.100 0.122 0.000 1.009 63 T CB 2.311 71.234 68.868 0.093 0.000 1.118 63 T HN 0.851 nan 8.240 nan 0.000 0.497 64 F N 0.766 120.735 119.950 0.031 0.000 2.604 64 F HA 0.613 5.131 4.527 -0.014 0.000 0.316 64 F C -1.182 174.645 175.800 0.045 0.000 1.136 64 F CA -1.091 56.929 58.000 0.035 0.000 0.989 64 F CB 1.884 40.910 39.000 0.043 0.000 1.258 64 F HN 0.711 nan 8.300 nan 0.000 0.451 65 R N 3.206 123.284 120.500 -0.703 0.000 2.514 65 R HA 0.667 5.001 4.340 -0.010 0.000 0.301 65 R C -1.026 174.700 176.300 -0.957 0.000 0.962 65 R CA -0.905 54.831 56.100 -0.605 0.000 0.882 65 R CB 2.126 32.233 30.300 -0.322 0.000 1.143 65 R HN 0.718 nan 8.270 nan 0.000 0.452 66 T N 0.732 114.925 114.554 -0.601 0.000 2.916 66 T HA 0.167 4.511 4.350 -0.010 0.000 0.305 66 T C -0.252 174.268 174.700 -0.300 0.000 1.119 66 T CA -0.479 61.369 62.100 -0.420 0.000 1.008 66 T CB 1.809 70.545 68.868 -0.221 0.000 1.129 66 T HN 0.589 nan 8.240 nan 0.000 0.480 67 Q N 1.754 121.449 119.800 -0.176 0.000 2.188 67 Q HA 0.385 4.719 4.340 -0.010 0.000 0.212 67 Q C -0.649 175.423 176.000 0.120 0.000 0.846 67 Q CA -0.110 55.630 55.803 -0.106 0.000 0.989 67 Q CB 0.942 29.645 28.738 -0.059 0.000 1.114 67 Q HN 0.368 nan 8.270 nan 0.000 0.488 68 V N 1.162 121.129 119.914 0.089 0.000 2.577 68 V HA 0.220 4.334 4.120 -0.010 0.000 0.303 68 V C -0.166 175.972 176.094 0.073 0.000 1.042 68 V CA -0.564 61.814 62.300 0.130 0.000 0.872 68 V CB 2.075 33.955 31.823 0.095 0.000 0.998 68 V HN 0.251 nan 8.190 nan 0.000 0.423 69 L N 4.256 125.500 121.223 0.034 0.000 2.437 69 L HA 0.497 4.831 4.340 -0.010 0.000 0.243 69 L C 0.666 177.523 176.870 -0.023 0.000 1.346 69 L CA 0.353 55.049 54.840 -0.239 0.000 1.233 69 L CB -0.273 41.683 42.059 -0.171 0.000 1.436 69 L HN 0.996 nan 8.230 nan 0.000 0.416 70 E N 1.048 121.345 120.200 0.162 0.000 2.393 70 E HA 0.360 4.704 4.350 -0.010 0.000 0.273 70 E C 0.021 176.863 176.600 0.403 0.000 0.918 70 E CA -0.788 55.776 56.400 0.274 0.000 0.773 70 E CB 1.099 30.898 29.700 0.164 0.000 1.275 70 E HN 0.472 nan 8.360 nan 0.000 0.451 71 N N 1.233 120.105 118.700 0.287 0.000 2.641 71 N HA -0.132 4.602 4.740 -0.010 0.000 0.267 71 N C -1.788 173.846 175.510 0.206 0.000 1.087 71 N CA 0.663 53.832 53.050 0.199 0.000 0.731 71 N CB -0.350 38.234 38.487 0.162 0.000 0.886 71 N HN 0.537 nan 8.380 nan 0.000 0.547 72 P HA -0.177 nan 4.420 nan 0.000 0.218 72 P C 1.225 178.495 177.300 -0.050 0.000 1.149 72 P CA 1.261 64.223 63.100 -0.230 0.000 0.817 72 P CB 0.309 31.657 31.700 -0.587 0.000 0.785 73 E N 0.722 120.915 120.200 -0.012 0.000 2.107 73 E HA -0.154 4.190 4.350 -0.010 0.000 0.191 73 E C 1.960 178.624 176.600 0.106 0.000 0.982 73 E CA 0.996 57.416 56.400 0.034 0.000 0.809 73 E CB -0.135 29.563 29.700 -0.004 0.000 0.756 73 E HN 0.132 nan 8.360 nan 0.000 0.459 74 K N 0.042 120.487 120.400 0.075 0.000 2.026 74 K HA -0.141 4.173 4.320 -0.010 0.000 0.208 74 K C 2.351 178.957 176.600 0.010 0.000 1.048 74 K CA 1.493 57.802 56.287 0.038 0.000 0.929 74 K CB -0.281 32.237 32.500 0.031 0.000 0.713 74 K HN 0.248 nan 8.250 nan 0.000 0.439 75 C N 0.478 119.849 119.300 0.119 0.000 2.413 75 C HA -0.164 4.290 4.460 -0.010 0.000 0.276 75 C C 2.436 177.533 174.990 0.178 0.000 1.236 75 C CA 0.559 59.708 59.018 0.219 0.000 1.735 75 C CB -0.879 27.136 27.740 0.459 0.000 2.031 75 C HN 0.450 nan 8.230 nan 0.000 0.474 76 F N 2.046 122.016 119.950 0.033 0.000 2.102 76 F HA -0.132 4.387 4.527 -0.013 0.000 0.298 76 F C 2.433 178.233 175.800 -0.000 0.000 1.105 76 F CA 1.862 59.876 58.000 0.024 0.000 1.239 76 F CB -0.390 38.603 39.000 -0.011 0.000 0.991 76 F HN 0.163 nan 8.300 nan 0.000 0.474 77 E N 0.359 120.622 120.200 0.106 0.000 2.153 77 E HA -0.247 4.097 4.350 -0.010 0.000 0.194 77 E C 2.029 178.541 176.600 -0.148 0.000 0.988 77 E CA 1.393 57.779 56.400 -0.023 0.000 0.811 77 E CB -0.443 29.289 29.700 0.054 0.000 0.746 77 E HN 0.528 nan 8.360 nan 0.000 0.466 78 E N 0.946 121.033 120.200 -0.189 0.000 2.047 78 E HA -0.091 4.253 4.350 -0.010 0.000 0.191 78 E C 1.906 178.402 176.600 -0.174 0.000 0.987 78 E CA 1.395 57.630 56.400 -0.275 0.000 0.799 78 E CB -0.245 29.065 29.700 -0.651 0.000 0.752 78 E HN 0.181 nan 8.360 nan 0.000 0.449 79 A N 0.244 122.989 122.820 -0.124 0.000 1.898 79 A HA -0.118 4.196 4.320 -0.010 0.000 0.216 79 A C 2.192 179.675 177.584 -0.169 0.000 1.181 79 A CA 1.379 53.376 52.037 -0.067 0.000 0.620 79 A CB -0.760 18.224 19.000 -0.027 0.000 0.819 79 A HN 0.364 nan 8.150 nan 0.000 0.442 80 L N -0.080 120.946 121.223 -0.329 0.000 2.046 80 L HA -0.127 4.207 4.340 -0.010 0.000 0.208 80 L C 2.745 179.519 176.870 -0.161 0.000 1.077 80 L CA 2.386 57.036 54.840 -0.316 0.000 0.747 80 L CB -0.557 41.235 42.059 -0.446 0.000 0.896 80 L HN 0.406 nan 8.230 nan 0.000 0.432 81 S N -0.555 115.063 115.700 -0.136 0.000 2.399 81 S HA -0.168 4.296 4.470 -0.010 0.000 0.231 81 S C 1.722 176.285 174.600 -0.062 0.000 1.022 81 S CA 1.381 59.530 58.200 -0.087 0.000 0.983 81 S CB -0.482 62.669 63.200 -0.081 0.000 0.803 81 S HN 0.595 nan 8.310 nan 0.000 0.480 82 N N 1.419 120.085 118.700 -0.056 0.000 2.571 82 N HA 0.115 4.848 4.740 -0.010 0.000 0.189 82 N C 1.409 176.905 175.510 -0.025 0.000 1.154 82 N CA 0.284 53.318 53.050 -0.026 0.000 0.907 82 N CB -0.465 38.024 38.487 0.004 0.000 0.977 82 N HN 0.447 nan 8.380 nan 0.000 0.449 83 L N 1.075 122.272 121.223 -0.043 0.000 2.127 83 L HA -0.224 4.110 4.340 -0.010 0.000 0.211 83 L C 2.397 179.250 176.870 -0.027 0.000 1.089 83 L CA 1.198 56.015 54.840 -0.038 0.000 0.757 83 L CB -0.358 41.670 42.059 -0.052 0.000 0.899 83 L HN 0.344 nan 8.230 nan 0.000 0.434 84 Q N -0.307 119.477 119.800 -0.027 0.000 2.488 84 Q HA -0.063 4.271 4.340 -0.010 0.000 0.211 84 Q C 0.801 176.793 176.000 -0.014 0.000 0.967 84 Q CA 0.538 56.329 55.803 -0.020 0.000 0.926 84 Q CB -0.246 28.479 28.738 -0.020 0.000 0.992 84 Q HN 0.322 nan 8.270 nan 0.000 0.506 85 V N 2.383 122.290 119.914 -0.011 0.000 1.935 85 V HA 0.091 4.205 4.120 -0.010 0.000 0.262 85 V C -0.419 175.673 176.094 -0.004 0.000 1.726 85 V CA 0.188 62.485 62.300 -0.005 0.000 1.656 85 V CB -2.058 29.765 31.823 0.000 0.000 1.532 85 V HN 0.415 nan 8.190 nan 0.000 0.509 92 E N 1.467 121.712 120.200 0.075 0.000 2.374 92 E HA 0.276 4.620 4.350 -0.010 0.000 0.260 92 E C -0.853 175.836 176.600 0.148 0.000 1.101 92 E CA 0.142 56.576 56.400 0.058 0.000 0.907 92 E CB 0.775 30.457 29.700 -0.029 0.000 1.014 92 E HN 0.254 nan 8.360 nan 0.000 0.427 93 Y N -1.352 118.924 120.300 -0.040 0.000 2.638 93 Y HA 0.568 5.112 4.550 -0.010 0.000 0.335 93 Y C -1.274 174.707 175.900 0.135 0.000 1.155 93 Y CA -1.520 56.538 58.100 -0.071 0.000 1.046 93 Y CB 0.557 39.007 38.460 -0.017 0.000 1.303 93 Y HN 0.153 nan 8.280 nan 0.000 0.460 94 F N 1.543 121.600 119.950 0.178 0.000 2.440 94 F HA 0.497 5.018 4.527 -0.009 0.000 0.328 94 F C -0.276 175.680 175.800 0.260 0.000 1.070 94 F CA -1.862 56.216 58.000 0.130 0.000 1.011 94 F CB 1.017 40.072 39.000 0.092 0.000 1.226 94 F HN 0.511 nan 8.300 nan 0.000 0.491 95 F N 1.871 121.972 119.950 0.253 0.000 2.396 95 F HA 0.285 4.805 4.527 -0.011 0.000 0.343 95 F C 0.482 176.366 175.800 0.140 0.000 1.104 95 F CA -0.561 57.544 58.000 0.175 0.000 1.161 95 F CB 0.417 39.475 39.000 0.097 0.000 1.146 95 F HN 0.498 nan 8.300 nan 0.000 0.522 96 E N 2.510 122.465 120.200 -0.408 0.000 2.349 96 E HA 0.382 4.726 4.350 -0.010 0.000 0.262 96 E C 0.255 176.678 176.600 -0.294 0.000 1.088 96 E CA -0.454 55.776 56.400 -0.284 0.000 0.899 96 E CB 0.654 30.191 29.700 -0.272 0.000 1.044 96 E HN 0.822 nan 8.360 nan 0.000 0.420 97 G N -0.647 108.089 108.800 -0.106 0.000 2.651 97 G HA2 0.375 4.329 3.960 -0.010 0.000 0.260 97 G HA3 0.375 4.329 3.960 -0.010 0.000 0.260 97 G C 0.724 175.601 174.900 -0.038 0.000 1.216 97 G CA 0.103 45.189 45.100 -0.023 0.000 0.913 97 G HN 0.690 nan 8.290 nan 0.000 0.535 98 G N -1.156 107.670 108.800 0.043 0.000 2.195 98 G HA2 -0.208 3.746 3.960 -0.010 0.000 0.224 98 G HA3 -0.208 3.746 3.960 -0.010 0.000 0.224 98 G C 0.596 175.529 174.900 0.055 0.000 0.990 98 G CA 0.453 45.575 45.100 0.037 0.000 0.639 98 G HN 0.680 nan 8.290 nan 0.000 0.514 99 K N 1.134 121.584 120.400 0.085 0.000 2.138 99 K HA 0.473 4.787 4.320 -0.010 0.000 0.251 99 K C 0.549 177.159 176.600 0.017 0.000 1.015 99 K CA -0.173 56.123 56.287 0.015 0.000 0.917 99 K CB 0.619 33.104 32.500 -0.026 0.000 1.021 99 K HN 0.533 nan 8.250 nan 0.000 0.485 100 E N 0.798 120.953 120.200 -0.075 0.000 2.242 100 E HA 0.269 4.613 4.350 -0.010 0.000 0.275 100 E C -0.897 175.582 176.600 -0.202 0.000 1.002 100 E CA -0.467 55.929 56.400 -0.006 0.000 0.841 100 E CB 0.877 30.590 29.700 0.021 0.000 1.109 100 E HN 0.280 nan 8.360 nan 0.000 0.394 101 Y N 0.311 120.668 120.300 0.094 0.000 2.499 101 Y HA 0.315 4.860 4.550 -0.009 0.000 0.347 101 Y C 0.268 176.217 175.900 0.082 0.000 0.987 101 Y CA -1.024 57.143 58.100 0.112 0.000 1.044 101 Y CB 1.473 40.026 38.460 0.154 0.000 1.245 101 Y HN 0.221 nan 8.280 nan 0.000 0.461 102 R N 1.401 122.020 120.500 0.198 0.000 2.442 102 R HA 0.096 4.430 4.340 -0.010 0.000 0.291 102 R C -0.379 175.980 176.300 0.099 0.000 1.069 102 R CA -0.416 55.751 56.100 0.112 0.000 1.022 102 R CB 0.539 30.887 30.300 0.080 0.000 0.976 102 R HN 0.561 nan 8.270 nan 0.000 0.443 103 E N 4.787 125.015 120.200 0.047 0.000 2.290 103 E HA 0.126 4.470 4.350 -0.010 0.000 0.277 103 E C -0.734 175.809 176.600 -0.096 0.000 1.035 103 E CA -0.057 56.345 56.400 0.004 0.000 0.873 103 E CB 0.557 30.261 29.700 0.005 0.000 1.029 103 E HN 0.453 nan 8.360 nan 0.000 0.419 104 M N 1.866 121.387 119.600 -0.132 0.000 2.421 104 M HA 0.433 4.906 4.480 -0.010 0.000 0.287 104 M C -0.609 175.562 176.300 -0.214 0.000 1.183 104 M CA -0.763 54.325 55.300 -0.354 0.000 0.916 104 M CB 2.070 34.404 32.600 -0.442 0.000 1.701 104 M HN 0.314 nan 8.290 nan 0.000 0.470 105 E N 2.073 122.112 120.200 -0.268 0.000 1.964 105 E HA 0.148 4.491 4.350 -0.010 0.000 0.264 105 E C 0.298 176.985 176.600 0.146 0.000 1.120 105 E CA -0.051 56.338 56.400 -0.017 0.000 1.061 105 E CB 0.513 30.215 29.700 0.003 0.000 1.190 105 E HN 0.839 nan 8.360 nan 0.000 0.459 106 T N 0.723 115.376 114.554 0.165 0.000 3.065 106 T HA -0.023 4.321 4.350 -0.010 0.000 0.252 106 T C 0.130 174.969 174.700 0.233 0.000 1.099 106 T CA -0.022 62.215 62.100 0.227 0.000 1.063 106 T CB -0.043 68.936 68.868 0.184 0.000 0.948 106 T HN 0.285 nan 8.240 nan 0.000 0.506 107 Y N 1.015 121.367 120.300 0.086 0.000 2.326 107 Y HA 0.597 5.141 4.550 -0.009 0.000 0.331 107 Y C 0.177 176.124 175.900 0.080 0.000 0.962 107 Y CA -1.600 56.549 58.100 0.081 0.000 1.167 107 Y CB 1.757 40.254 38.460 0.061 0.000 1.148 107 Y HN -0.159 nan 8.280 nan 0.000 0.463 108 V N 4.090 123.705 119.914 -0.499 0.000 2.922 108 V HA 0.214 4.328 4.120 -0.010 0.000 0.242 108 V C 1.540 177.272 176.094 -0.603 0.000 1.094 108 V CA 1.088 63.150 62.300 -0.396 0.000 1.106 108 V CB -0.063 31.667 31.823 -0.155 0.000 0.799 108 V HN 1.191 nan 8.190 nan 0.000 0.474 109 G N 0.618 108.925 108.800 -0.822 0.000 2.175 109 G HA2 -0.271 3.683 3.960 -0.010 0.000 0.244 109 G HA3 -0.271 3.683 3.960 -0.010 0.000 0.244 109 G C 0.991 175.800 174.900 -0.153 0.000 0.982 109 G CA 0.583 45.395 45.100 -0.480 0.000 0.641 109 G HN 0.402 nan 8.290 nan 0.000 0.527 110 R N -1.037 119.371 120.500 -0.152 0.000 2.140 110 R HA 0.288 4.621 4.340 -0.010 0.000 0.213 110 R C 2.093 178.318 176.300 -0.124 0.000 1.059 110 R CA 0.787 56.800 56.100 -0.145 0.000 1.000 110 R CB -0.249 29.925 30.300 -0.210 0.000 0.910 110 R HN 0.356 nan 8.270 nan 0.000 0.455 111 F N 1.908 121.854 119.950 -0.005 0.000 2.171 111 F HA -0.150 4.370 4.527 -0.011 0.000 0.300 111 F C 2.149 177.977 175.800 0.046 0.000 1.090 111 F CA 1.425 59.455 58.000 0.051 0.000 1.293 111 F CB -0.181 38.868 39.000 0.081 0.000 1.013 111 F HN 0.020 nan 8.300 nan 0.000 0.486 112 E N -0.087 120.240 120.200 0.212 0.000 2.209 112 E HA -0.214 4.130 4.350 -0.010 0.000 0.196 112 E C 1.926 178.571 176.600 0.075 0.000 0.993 112 E CA 1.025 57.512 56.400 0.145 0.000 0.819 112 E CB -0.116 29.676 29.700 0.152 0.000 0.745 112 E HN 0.399 nan 8.360 nan 0.000 0.477 113 K N 0.179 120.603 120.400 0.040 0.000 2.366 113 K HA 0.032 4.346 4.320 -0.010 0.000 0.198 113 K C 0.528 177.118 176.600 -0.016 0.000 1.044 113 K CA 0.156 56.446 56.287 0.004 0.000 0.973 113 K CB 0.118 32.608 32.500 -0.017 0.000 0.767 113 K HN 0.122 nan 8.250 nan 0.000 0.475 114 L N 2.309 123.525 121.223 -0.011 0.000 2.456 114 L HA -0.002 4.331 4.340 -0.010 0.000 0.272 114 L C 0.889 177.714 176.870 -0.075 0.000 1.189 114 L CA -0.348 54.468 54.840 -0.040 0.000 0.846 114 L CB 0.736 42.787 42.059 -0.014 0.000 1.111 114 L HN 0.131 nan 8.230 nan 0.000 0.475 115 S N 1.547 117.191 115.700 -0.093 0.000 2.632 115 S HA 0.190 4.654 4.470 -0.010 0.000 0.267 115 S C 1.145 175.626 174.600 -0.198 0.000 1.276 115 S CA -0.952 57.176 58.200 -0.121 0.000 0.998 115 S CB 1.615 64.759 63.200 -0.093 0.000 0.953 115 S HN 0.342 nan 8.310 nan 0.000 0.547 116 V N 2.011 121.784 119.914 -0.234 0.000 2.252 116 V HA -0.237 3.877 4.120 -0.010 0.000 0.249 116 V C 2.783 178.745 176.094 -0.221 0.000 1.056 116 V CA 2.566 64.680 62.300 -0.311 0.000 1.022 116 V CB -1.071 30.622 31.823 -0.217 0.000 0.641 116 V HN 1.065 nan 8.190 nan 0.000 0.445 117 K N -0.122 120.190 120.400 -0.146 0.000 2.074 117 K HA -0.264 4.049 4.320 -0.010 0.000 0.209 117 K C 2.056 178.586 176.600 -0.117 0.000 1.048 117 K CA 2.177 58.398 56.287 -0.111 0.000 0.926 117 K CB -0.192 32.260 32.500 -0.080 0.000 0.713 117 K HN 0.615 nan 8.250 nan 0.000 0.444 118 E N 0.177 120.301 120.200 -0.126 0.000 2.106 118 E HA -0.165 4.179 4.350 -0.010 0.000 0.192 118 E C 1.939 178.441 176.600 -0.163 0.000 0.984 118 E CA 1.228 57.560 56.400 -0.114 0.000 0.806 118 E CB 0.094 29.738 29.700 -0.093 0.000 0.750 118 E HN 0.323 nan 8.360 nan 0.000 0.458 119 K N 0.378 120.618 120.400 -0.267 0.000 2.057 119 K HA -0.091 4.223 4.320 -0.010 0.000 0.206 119 K C 2.154 178.534 176.600 -0.367 0.000 1.050 119 K CA 1.297 57.281 56.287 -0.506 0.000 0.935 119 K CB -0.116 31.945 32.500 -0.732 0.000 0.715 119 K HN 0.100 nan 8.250 nan 0.000 0.439 120 M N 1.070 120.550 119.600 -0.201 0.000 2.117 120 M HA -0.181 4.293 4.480 -0.010 0.000 0.262 120 M C 1.424 177.681 176.300 -0.072 0.000 1.065 120 M CA 1.424 56.664 55.300 -0.099 0.000 1.114 120 M CB -0.205 32.353 32.600 -0.070 0.000 1.361 120 M HN 0.045 nan 8.290 nan 0.000 0.408 121 D N 0.161 120.515 120.400 -0.077 0.000 2.144 121 D HA -0.106 4.528 4.640 -0.010 0.000 0.200 121 D C 1.973 178.261 176.300 -0.019 0.000 0.978 121 D CA 1.256 55.231 54.000 -0.042 0.000 0.833 121 D CB -0.194 40.581 40.800 -0.043 0.000 0.961 121 D HN 0.386 nan 8.370 nan 0.000 0.470 122 M N 0.542 120.123 119.600 -0.031 0.000 2.080 122 M HA -0.184 4.290 4.480 -0.010 0.000 0.260 122 M C 2.343 178.682 176.300 0.065 0.000 1.068 122 M CA 1.673 56.989 55.300 0.026 0.000 1.109 122 M CB -0.243 32.394 32.600 0.061 0.000 1.342 122 M HN -0.015 nan 8.290 nan 0.000 0.405 123 A N 0.621 123.476 122.820 0.057 0.000 1.877 123 A HA -0.180 4.134 4.320 -0.010 0.000 0.216 123 A C 2.088 179.728 177.584 0.093 0.000 1.186 123 A CA 1.812 53.912 52.037 0.105 0.000 0.620 123 A CB -0.581 18.487 19.000 0.113 0.000 0.822 123 A HN 0.454 nan 8.150 nan 0.000 0.443 124 K N -0.510 119.923 120.400 0.055 0.000 2.103 124 K HA -0.186 4.128 4.320 -0.010 0.000 0.207 124 K C 2.122 178.774 176.600 0.088 0.000 1.048 124 K CA 1.637 57.960 56.287 0.060 0.000 0.930 124 K CB -0.108 32.400 32.500 0.014 0.000 0.716 124 K HN 0.339 nan 8.250 nan 0.000 0.444 125 K N 1.316 121.751 120.400 0.058 0.000 2.097 125 K HA -0.043 4.270 4.320 -0.010 0.000 0.205 125 K C 1.895 178.525 176.600 0.050 0.000 1.050 125 K CA 1.321 57.636 56.287 0.047 0.000 0.938 125 K CB -0.288 32.230 32.500 0.029 0.000 0.718 125 K HN 0.122 nan 8.250 nan 0.000 0.442 126 A N 0.405 123.263 122.820 0.064 0.000 1.933 126 A HA -0.220 4.094 4.320 -0.010 0.000 0.218 126 A C 2.254 179.861 177.584 0.037 0.000 1.175 126 A CA 1.816 53.880 52.037 0.045 0.000 0.628 126 A CB -0.982 18.052 19.000 0.056 0.000 0.814 126 A HN 0.601 nan 8.150 nan 0.000 0.444 127 H N -0.352 118.720 119.070 0.004 0.000 2.321 127 H HA -0.126 4.424 4.556 -0.010 0.000 0.300 127 H C 2.049 177.373 175.328 -0.006 0.000 1.087 127 H CA 1.908 57.956 56.048 0.000 0.000 1.319 127 H CB -0.155 29.613 29.762 0.012 0.000 1.379 127 H HN 0.686 nan 8.280 nan 0.000 0.501 128 E N 0.087 120.337 120.200 0.085 0.000 2.077 128 E HA -0.119 4.225 4.350 -0.010 0.000 0.193 128 E C 2.287 178.855 176.600 -0.054 0.000 0.989 128 E CA 1.265 57.689 56.400 0.040 0.000 0.800 128 E CB 0.186 29.927 29.700 0.068 0.000 0.746 128 E HN 0.384 nan 8.360 nan 0.000 0.452 129 S N 0.347 116.017 115.700 -0.051 0.000 2.383 129 S HA -0.071 4.392 4.470 -0.010 0.000 0.227 129 S C 2.005 176.543 174.600 -0.103 0.000 1.026 129 S CA 0.823 58.983 58.200 -0.066 0.000 0.981 129 S CB -0.062 63.106 63.200 -0.052 0.000 0.818 129 S HN 0.444 nan 8.310 nan 0.000 0.472 130 A N 1.343 124.078 122.820 -0.141 0.000 1.969 130 A HA 0.240 4.553 4.320 -0.010 0.000 0.218 130 A C 2.204 179.675 177.584 -0.188 0.000 1.169 130 A CA 1.463 53.403 52.037 -0.163 0.000 0.635 130 A CB -0.724 18.167 19.000 -0.183 0.000 0.810 130 A HN 0.505 nan 8.150 nan 0.000 0.445 131 A N -0.677 121.988 122.820 -0.258 0.000 2.169 131 A HA 0.073 4.387 4.320 -0.010 0.000 0.212 131 A C 1.958 179.477 177.584 -0.107 0.000 1.153 131 A CA 1.257 53.163 52.037 -0.217 0.000 0.756 131 A CB -0.311 18.505 19.000 -0.307 0.000 0.813 131 A HN 0.518 nan 8.150 nan 0.000 0.471 132 K N 0.494 120.841 120.400 -0.089 0.000 2.032 132 K HA -0.166 4.148 4.320 -0.010 0.000 0.209 132 K C 0.197 176.770 176.600 -0.045 0.000 1.048 132 K CA 1.292 57.546 56.287 -0.054 0.000 0.927 132 K CB -0.175 32.295 32.500 -0.049 0.000 0.712 132 K HN 0.450 nan 8.250 nan 0.000 0.441 133 D N 0.905 121.275 120.400 -0.050 0.000 2.425 133 D HA -0.069 4.565 4.640 -0.010 0.000 0.247 133 D C 0.699 176.980 176.300 -0.032 0.000 1.147 133 D CA 0.185 54.162 54.000 -0.039 0.000 0.879 133 D CB 1.148 41.923 40.800 -0.042 0.000 1.179 133 D HN 0.362 nan 8.370 nan 0.000 0.456 134 E N 3.261 123.447 120.200 -0.022 0.000 2.267 134 E HA -0.207 4.137 4.350 -0.010 0.000 0.197 134 E C 1.259 177.851 176.600 -0.014 0.000 0.998 134 E CA 0.842 57.232 56.400 -0.016 0.000 0.830 134 E CB 0.015 29.708 29.700 -0.011 0.000 0.751 134 E HN 0.401 nan 8.360 nan 0.000 0.491 135 R N 0.822 121.312 120.500 -0.016 0.000 2.193 135 R HA 0.089 4.423 4.340 -0.010 0.000 0.213 135 R C 0.198 176.489 176.300 -0.014 0.000 1.055 135 R CA 0.311 56.404 56.100 -0.011 0.000 0.995 135 R CB 0.227 30.522 30.300 -0.009 0.000 0.893 135 R HN 0.025 nan 8.270 nan 0.000 0.459 136 V N 2.362 122.262 119.914 -0.024 0.000 2.470 136 V HA -0.035 4.078 4.120 -0.010 0.000 0.276 136 V C 1.459 177.541 176.094 -0.021 0.000 1.040 136 V CA 0.082 62.365 62.300 -0.029 0.000 1.008 136 V CB 1.408 33.199 31.823 -0.052 0.000 0.990 136 V HN 0.105 nan 8.190 nan 0.000 0.477 137 V N 2.663 122.571 119.914 -0.011 0.000 2.992 137 V HA 0.340 4.454 4.120 -0.010 0.000 0.250 137 V C 0.404 176.501 176.094 0.005 0.000 1.090 137 V CA 0.945 63.244 62.300 -0.001 0.000 1.101 137 V CB -0.400 31.425 31.823 0.004 0.000 0.743 137 V HN 0.865 nan 8.190 nan 0.000 0.468 138 M N -1.022 118.579 119.600 0.001 0.000 3.012 138 M HA 0.685 5.159 4.480 -0.010 0.000 0.272 138 M C -2.115 174.185 176.300 -0.001 0.000 1.187 138 M CA -0.709 54.600 55.300 0.015 0.000 0.813 138 M CB 2.338 34.959 32.600 0.035 0.000 1.626 138 M HN -0.276 nan 8.290 nan 0.000 0.507 139 V N 1.343 121.275 119.914 0.029 0.000 2.380 139 V HA 0.333 4.447 4.120 -0.010 0.000 0.268 139 V C -2.283 173.869 176.094 0.097 0.000 1.008 139 V CA -0.956 61.356 62.300 0.020 0.000 0.823 139 V CB 0.827 32.591 31.823 -0.099 0.000 1.053 139 V HN 0.768 nan 8.190 nan 0.000 0.446 140 P HA 0.027 nan 4.420 nan 0.000 0.221 140 P C 0.490 177.864 177.300 0.123 0.000 1.150 140 P CA 1.134 64.291 63.100 0.095 0.000 0.800 140 P CB 0.337 32.087 31.700 0.083 0.000 0.787 141 T N -0.724 113.918 114.554 0.146 0.000 2.952 141 T HA 0.457 4.800 4.350 -0.010 0.000 0.305 141 T C -1.156 173.654 174.700 0.184 0.000 1.064 141 T CA -0.437 61.783 62.100 0.199 0.000 1.008 141 T CB 2.131 71.180 68.868 0.302 0.000 1.078 141 T HN -0.453 nan 8.240 nan 0.000 0.459 142 V N 3.943 123.978 119.914 0.202 0.000 2.638 142 V HA 0.634 4.747 4.120 -0.010 0.000 0.306 142 V C -0.552 175.695 176.094 0.254 0.000 1.052 142 V CA -0.727 61.691 62.300 0.196 0.000 0.885 142 V CB 1.989 33.909 31.823 0.161 0.000 0.999 142 V HN 0.873 nan 8.190 nan 0.000 0.424 143 M N 5.108 124.900 119.600 0.320 0.000 2.326 143 M HA 0.568 5.041 4.480 -0.010 0.000 0.306 143 M C -2.163 174.314 176.300 0.296 0.000 1.054 143 M CA -0.698 54.790 55.300 0.313 0.000 0.922 143 M CB 2.163 34.969 32.600 0.343 0.000 1.632 143 M HN 0.803 nan 8.290 nan 0.000 0.436 144 Y N 4.266 124.685 120.300 0.198 0.000 2.377 144 Y HA 0.643 5.186 4.550 -0.012 0.000 0.339 144 Y C -1.452 174.591 175.900 0.239 0.000 1.011 144 Y CA -0.398 57.827 58.100 0.209 0.000 1.093 144 Y CB 1.355 39.940 38.460 0.210 0.000 1.201 144 Y HN 0.695 nan 8.280 nan 0.000 0.455 145 K N 4.364 124.504 120.400 -0.432 0.000 2.525 145 K HA 0.392 4.705 4.320 -0.010 0.000 0.254 145 K C -2.113 174.107 176.600 -0.634 0.000 0.934 145 K CA -0.647 55.439 56.287 -0.336 0.000 0.802 145 K CB 1.591 34.024 32.500 -0.110 0.000 1.295 145 K HN 0.849 nan 8.250 nan 0.000 0.433 146 D N 2.903 123.107 120.400 -0.327 0.000 2.531 146 D HA 0.594 5.227 4.640 -0.010 0.000 0.244 146 D C -0.526 175.696 176.300 -0.130 0.000 1.090 146 D CA -0.740 53.032 54.000 -0.379 0.000 0.989 146 D CB 1.394 41.960 40.800 -0.390 0.000 1.433 146 D HN 0.521 nan 8.370 nan 0.000 0.492 147 M N -1.408 118.105 119.600 -0.146 0.000 2.732 147 M HA 0.688 5.161 4.480 -0.010 0.000 0.272 147 M C -2.082 174.239 176.300 0.035 0.000 1.203 147 M CA -0.991 54.290 55.300 -0.031 0.000 0.841 147 M CB 1.970 34.528 32.600 -0.071 0.000 1.685 147 M HN 0.277 nan 8.290 nan 0.000 0.492 148 V N 2.119 122.079 119.914 0.077 0.000 2.808 148 V HA 0.670 4.784 4.120 -0.010 0.000 0.308 148 V C -1.030 175.110 176.094 0.076 0.000 1.099 148 V CA -0.452 61.926 62.300 0.130 0.000 0.920 148 V CB 2.281 34.218 31.823 0.189 0.000 1.014 148 V HN 0.833 nan 8.190 nan 0.000 0.425 149 I N 3.612 124.223 120.570 0.068 0.000 2.533 149 I HA 0.545 4.709 4.170 -0.010 0.000 0.290 149 I C -0.608 175.532 176.117 0.038 0.000 1.056 149 I CA -0.614 60.710 61.300 0.041 0.000 1.057 149 I CB 2.273 40.286 38.000 0.022 0.000 1.240 149 I HN 0.537 nan 8.210 nan 0.000 0.423 150 K N 4.664 125.102 120.400 0.064 0.000 2.323 150 K HA 0.570 4.884 4.320 -0.010 0.000 0.259 150 K C -1.266 175.440 176.600 0.176 0.000 0.947 150 K CA -0.564 55.775 56.287 0.087 0.000 0.819 150 K CB 1.667 34.230 32.500 0.105 0.000 1.109 150 K HN 0.320 nan 8.250 nan 0.000 0.429 151 K N 4.384 124.874 120.400 0.150 0.000 2.345 151 K HA 0.558 4.872 4.320 -0.010 0.000 0.255 151 K C -0.891 175.838 176.600 0.215 0.000 0.934 151 K CA -0.578 55.838 56.287 0.215 0.000 0.801 151 K CB 1.302 33.907 32.500 0.176 0.000 1.137 151 K HN 0.587 nan 8.250 nan 0.000 0.424 152 I N 3.155 123.821 120.570 0.161 0.000 2.533 152 I HA 0.530 4.694 4.170 -0.010 0.000 0.290 152 I C -0.630 175.519 176.117 0.053 0.000 1.056 152 I CA -0.870 60.417 61.300 -0.021 0.000 1.057 152 I CB 1.811 39.576 38.000 -0.391 0.000 1.240 152 I HN 0.504 nan 8.210 nan 0.000 0.423 153 I N 4.608 125.152 120.570 -0.043 0.000 2.466 153 I HA 0.514 4.678 4.170 -0.010 0.000 0.289 153 I C -0.332 175.765 176.117 -0.035 0.000 1.026 153 I CA -0.401 60.880 61.300 -0.031 0.000 1.078 153 I CB 2.231 40.180 38.000 -0.085 0.000 1.249 153 I HN 0.460 nan 8.210 nan 0.000 0.429 154 T N 4.294 118.897 114.554 0.080 0.000 2.900 154 T HA 0.643 4.986 4.350 -0.010 0.000 0.303 154 T C -1.451 173.360 174.700 0.185 0.000 1.142 154 T CA -0.619 61.567 62.100 0.143 0.000 1.007 154 T CB 1.670 70.671 68.868 0.221 0.000 1.156 154 T HN 0.856 nan 8.240 nan 0.000 0.490 155 N N -0.210 118.569 118.700 0.131 0.000 2.853 155 N HA 0.316 5.050 4.740 -0.010 0.000 0.258 155 N C 0.636 175.955 175.510 -0.320 0.000 1.444 155 N CA -0.181 52.805 53.050 -0.107 0.000 0.837 155 N CB 0.513 38.855 38.487 -0.242 0.000 1.489 155 N HN 0.478 nan 8.380 nan 0.000 0.529 156 T N -2.214 112.001 114.554 -0.565 0.000 3.163 156 T HA 0.082 4.426 4.350 -0.010 0.000 0.260 156 T C 0.891 175.487 174.700 -0.173 0.000 1.156 156 T CA 0.592 62.357 62.100 -0.558 0.000 1.072 156 T CB -0.479 68.088 68.868 -0.501 0.000 0.937 156 T HN 0.347 nan 8.240 nan 0.000 0.528 157 L N 0.966 122.152 121.223 -0.062 0.000 2.629 157 L HA 0.513 4.847 4.340 -0.010 0.000 0.230 157 L C 1.921 178.782 176.870 -0.015 0.000 1.151 157 L CA 0.655 55.490 54.840 -0.009 0.000 0.924 157 L CB -0.447 41.643 42.059 0.052 0.000 1.137 157 L HN 0.493 nan 8.230 nan 0.000 0.457 158 G N -0.662 108.134 108.800 -0.006 0.000 2.175 158 G HA2 -0.287 3.666 3.960 -0.010 0.000 0.244 158 G HA3 -0.287 3.666 3.960 -0.010 0.000 0.244 158 G C 0.158 175.080 174.900 0.037 0.000 0.982 158 G CA 0.040 45.155 45.100 0.025 0.000 0.641 158 G HN 0.219 nan 8.290 nan 0.000 0.527 159 L N 1.413 122.655 121.223 0.033 0.000 2.490 159 L HA 0.626 4.959 4.340 -0.010 0.000 0.274 159 L C -0.291 176.599 176.870 0.032 0.000 1.201 159 L CA 0.506 55.368 54.840 0.037 0.000 0.869 159 L CB 1.062 43.146 42.059 0.041 0.000 1.123 159 L HN 0.178 nan 8.230 nan 0.000 0.484 160 D N 3.886 124.271 120.400 -0.025 0.000 2.351 160 D HA 0.358 4.992 4.640 -0.010 0.000 0.235 160 D C -1.510 174.682 176.300 -0.180 0.000 1.331 160 D CA -0.110 53.858 54.000 -0.053 0.000 0.959 160 D CB 0.975 41.779 40.800 0.007 0.000 1.432 160 D HN 0.360 nan 8.370 nan 0.000 0.544 161 V N 0.453 120.173 119.914 -0.322 0.000 2.876 161 V HA 0.910 5.024 4.120 -0.010 0.000 0.312 161 V C -0.727 175.143 176.094 -0.373 0.000 1.085 161 V CA -0.628 61.338 62.300 -0.558 0.000 0.945 161 V CB 2.373 33.439 31.823 -1.262 0.000 1.017 161 V HN 0.367 nan 8.190 nan 0.000 0.428 162 E N 1.906 122.038 120.200 -0.113 0.000 2.343 162 E HA 0.670 5.014 4.350 -0.010 0.000 0.278 162 E C -1.778 174.977 176.600 0.258 0.000 0.910 162 E CA -0.210 56.242 56.400 0.086 0.000 0.757 162 E CB 2.538 32.206 29.700 -0.052 0.000 1.218 162 E HN 1.049 nan 8.360 nan 0.000 0.435 163 S N 2.856 118.699 115.700 0.238 0.000 2.541 163 S HA 0.530 4.994 4.470 -0.010 0.000 0.271 163 S C -1.450 173.159 174.600 0.015 0.000 1.133 163 S CA -0.506 57.744 58.200 0.083 0.000 0.876 163 S CB 1.451 64.601 63.200 -0.083 0.000 1.105 163 S HN 0.481 nan 8.310 nan 0.000 0.470 164 Q N 2.159 121.954 119.800 -0.009 0.000 2.433 164 Q HA 0.725 5.059 4.340 -0.010 0.000 0.279 164 Q C -1.105 174.944 176.000 0.081 0.000 1.105 164 Q CA -0.841 54.939 55.803 -0.038 0.000 0.815 164 Q CB 2.486 31.066 28.738 -0.262 0.000 1.403 164 Q HN 0.704 nan 8.270 nan 0.000 0.435 165 M N 1.026 120.708 119.600 0.136 0.000 2.575 165 M HA 0.491 4.965 4.480 -0.010 0.000 0.284 165 M C -1.651 174.830 176.300 0.301 0.000 1.253 165 M CA -0.894 54.531 55.300 0.207 0.000 0.861 165 M CB 2.664 35.321 32.600 0.095 0.000 1.733 165 M HN 0.704 nan 8.290 nan 0.000 0.462 166 D N -0.090 120.466 120.400 0.261 0.000 2.615 166 D HA 0.882 5.515 4.640 -0.010 0.000 0.267 166 D C -0.809 175.559 176.300 0.114 0.000 1.236 166 D CA -0.412 53.707 54.000 0.199 0.000 0.839 166 D CB 1.795 42.757 40.800 0.271 0.000 1.380 166 D HN 0.920 nan 8.370 nan 0.000 0.433 167 G N -2.090 106.716 108.800 0.010 0.000 2.313 167 G HA2 0.651 4.605 3.960 -0.010 0.000 0.296 167 G HA3 0.651 4.605 3.960 -0.010 0.000 0.296 167 G C -1.030 173.501 174.900 -0.615 0.000 1.356 167 G CA -0.096 44.946 45.100 -0.097 0.000 0.833 167 G HN 1.140 nan 8.290 nan 0.000 0.552 168 G N -1.790 106.647 108.800 -0.605 0.000 2.600 168 G HA2 0.840 4.793 3.960 -0.010 0.000 0.293 168 G HA3 0.840 4.793 3.960 -0.010 0.000 0.293 168 G C -2.112 172.693 174.900 -0.158 0.000 1.408 168 G CA -0.225 44.423 45.100 -0.754 0.000 0.782 168 G HN 1.807 nan 8.290 nan 0.000 0.482 169 F N -0.240 119.503 119.950 -0.346 0.000 2.635 169 F HA 0.752 5.273 4.527 -0.010 0.000 0.314 169 F C -2.233 173.511 175.800 -0.094 0.000 1.119 169 F CA -0.972 56.941 58.000 -0.145 0.000 1.000 169 F CB 2.070 40.957 39.000 -0.189 0.000 1.278 169 F HN 0.588 nan 8.300 nan 0.000 0.446 170 L N 7.237 128.230 121.223 -0.383 0.000 2.436 170 L HA 0.712 5.045 4.340 -0.010 0.000 0.268 170 L C -2.185 174.432 176.870 -0.421 0.000 0.974 170 L CA -0.739 53.946 54.840 -0.259 0.000 0.826 170 L CB 1.789 43.874 42.059 0.042 0.000 1.291 170 L HN 0.628 nan 8.230 nan 0.000 0.406 171 F N 4.443 124.112 119.950 -0.468 0.000 2.578 171 F HA 0.906 5.427 4.527 -0.010 0.000 0.311 171 F C -1.089 174.675 175.800 -0.062 0.000 1.094 171 F CA -0.122 57.680 58.000 -0.331 0.000 0.923 171 F CB 1.955 40.709 39.000 -0.410 0.000 1.230 171 F HN 0.733 nan 8.300 nan 0.000 0.450 172 A N 6.992 129.315 122.820 -0.829 0.000 2.515 172 A HA 0.766 5.079 4.320 -0.010 0.000 0.298 172 A C -1.806 175.245 177.584 -0.888 0.000 1.059 172 A CA -0.754 50.908 52.037 -0.625 0.000 0.698 172 A CB 1.883 20.738 19.000 -0.242 0.000 1.289 172 A HN 0.891 nan 8.150 nan 0.000 0.404 173 M N 2.122 121.444 119.600 -0.463 0.000 2.327 173 M HA 0.677 5.151 4.480 -0.010 0.000 0.298 173 M C -0.921 175.333 176.300 -0.077 0.000 1.065 173 M CA -0.451 54.718 55.300 -0.218 0.000 0.916 173 M CB 1.735 34.347 32.600 0.020 0.000 1.630 173 M HN 1.073 nan 8.290 nan 0.000 0.442 174 A N 5.430 128.217 122.820 -0.054 0.000 2.380 174 A HA 0.870 5.183 4.320 -0.010 0.000 0.315 174 A C -1.254 176.327 177.584 -0.006 0.000 1.101 174 A CA -0.735 51.279 52.037 -0.038 0.000 0.771 174 A CB 1.309 20.271 19.000 -0.062 0.000 1.287 174 A HN 0.877 nan 8.150 nan 0.000 0.436 175 I N 1.463 122.032 120.570 -0.003 0.000 2.406 175 I HA 0.534 4.698 4.170 -0.010 0.000 0.290 175 I C 0.450 176.567 176.117 -0.000 0.000 0.999 175 I CA -0.398 60.906 61.300 0.007 0.000 1.124 175 I CB 1.862 39.871 38.000 0.015 0.000 1.289 175 I HN 0.725 nan 8.210 nan 0.000 0.441 176 A N 6.435 129.257 122.820 0.004 0.000 2.312 176 A HA 0.564 4.878 4.320 -0.010 0.000 0.328 176 A C -0.047 177.540 177.584 0.005 0.000 1.158 176 A CA -0.659 51.379 52.037 0.002 0.000 0.821 176 A CB 0.883 19.887 19.000 0.006 0.000 1.170 176 A HN 0.817 nan 8.150 nan 0.000 0.490 177 R N 1.278 121.780 120.500 0.003 0.000 2.401 177 R HA 0.334 4.668 4.340 -0.010 0.000 0.299 177 R C -1.300 175.004 176.300 0.006 0.000 1.064 177 R CA 0.310 56.412 56.100 0.004 0.000 1.000 177 R CB 0.236 30.537 30.300 0.002 0.000 0.973 177 R HN 0.838 nan 8.270 nan 0.000 0.438 178 D N 1.852 122.255 120.400 0.006 0.000 2.671 178 D HA 0.228 4.861 4.640 -0.010 0.000 0.273 178 D C 0.430 176.732 176.300 0.003 0.000 1.264 178 D CA 0.159 54.162 54.000 0.005 0.000 0.788 178 D CB 1.298 42.102 40.800 0.007 0.000 1.324 178 D HN 0.403 nan 8.370 nan 0.000 0.424 179 A N 0.952 123.772 122.820 0.001 0.000 1.940 179 A HA -0.164 4.150 4.320 -0.010 0.000 0.221 179 A C 0.712 178.297 177.584 0.001 0.000 1.190 179 A CA 1.489 53.526 52.037 -0.000 0.000 0.647 179 A CB -0.522 18.476 19.000 -0.004 0.000 0.821 179 A HN 0.498 nan 8.150 nan 0.000 0.457 180 N N -0.189 118.512 118.700 0.002 0.000 2.372 180 N HA 0.430 5.164 4.740 -0.010 0.000 0.285 180 N C -3.197 172.317 175.510 0.005 0.000 1.008 180 N CA -1.597 51.455 53.050 0.004 0.000 0.880 180 N CB 1.276 39.766 38.487 0.005 0.000 1.239 180 N HN -0.009 nan 8.380 nan 0.000 0.484 181 P HA 0.087 nan 4.420 nan 0.000 0.266 181 P C -0.378 176.928 177.300 0.010 0.000 1.195 181 P CA 0.037 63.142 63.100 0.008 0.000 0.768 181 P CB 0.642 32.347 31.700 0.009 0.000 0.838 182 R N 1.582 122.089 120.500 0.012 0.000 2.338 182 R HA 0.436 4.769 4.340 -0.010 0.000 0.317 182 R C 0.097 176.410 176.300 0.022 0.000 0.968 182 R CA -0.505 55.604 56.100 0.015 0.000 0.849 182 R CB 0.946 31.256 30.300 0.016 0.000 1.128 182 R HN 0.512 nan 8.270 nan 0.000 0.448 183 S N 0.273 115.991 115.700 0.030 0.000 2.608 183 S HA 0.862 5.326 4.470 -0.010 0.000 0.291 183 S C 0.206 174.840 174.600 0.056 0.000 1.146 183 S CA -0.771 57.453 58.200 0.041 0.000 1.043 183 S CB 2.314 65.544 63.200 0.050 0.000 1.037 183 S HN 0.665 nan 8.310 nan 0.000 0.520 184 G N 0.194 109.027 108.800 0.055 0.000 2.659 184 G HA2 0.684 4.638 3.960 -0.010 0.000 0.296 184 G HA3 0.684 4.638 3.960 -0.010 0.000 0.296 184 G C -0.972 173.964 174.900 0.059 0.000 1.369 184 G CA -0.552 44.591 45.100 0.072 0.000 0.937 184 G HN 1.429 nan 8.290 nan 0.000 0.485 185 S N -0.067 115.696 115.700 0.105 0.000 2.596 185 S HA 0.838 5.302 4.470 -0.010 0.000 0.270 185 S C -1.689 173.026 174.600 0.192 0.000 1.155 185 S CA -0.855 57.362 58.200 0.029 0.000 0.827 185 S CB 2.302 65.552 63.200 0.083 0.000 1.130 185 S HN 1.092 nan 8.310 nan 0.000 0.467 186 W N 1.718 122.885 121.300 -0.222 0.000 3.213 186 W HA 0.565 5.219 4.660 -0.010 0.000 0.318 186 W C -2.462 174.004 176.519 -0.089 0.000 1.248 186 W CA -0.943 56.315 57.345 -0.145 0.000 1.187 186 W CB 2.120 31.470 29.460 -0.184 0.000 1.403 186 W HN 0.984 nan 8.180 nan 0.000 0.556 187 Y N 0.519 120.504 120.300 -0.524 0.000 2.588 187 Y HA 0.736 5.280 4.550 -0.010 0.000 0.343 187 Y C -1.375 174.300 175.900 -0.374 0.000 1.065 187 Y CA -1.348 56.550 58.100 -0.336 0.000 1.038 187 Y CB 1.619 39.977 38.460 -0.170 0.000 1.297 187 Y HN 0.359 nan 8.280 nan 0.000 0.467 188 E N 2.183 122.342 120.200 -0.068 0.000 2.266 188 E HA 0.568 4.912 4.350 -0.010 0.000 0.268 188 E C -1.635 175.069 176.600 0.173 0.000 0.879 188 E CA -0.905 55.505 56.400 0.017 0.000 0.762 188 E CB 2.787 32.524 29.700 0.062 0.000 1.199 188 E HN 0.641 nan 8.360 nan 0.000 0.422 189 L N 2.027 123.381 121.223 0.219 0.000 2.309 189 L HA 0.793 5.127 4.340 -0.010 0.000 0.282 189 L C -0.447 176.516 176.870 0.155 0.000 1.036 189 L CA -0.444 54.521 54.840 0.208 0.000 0.806 189 L CB 1.511 43.672 42.059 0.169 0.000 1.220 189 L HN 0.593 nan 8.230 nan 0.000 0.429 190 A N 2.326 125.252 122.820 0.176 0.000 2.572 190 A HA 0.630 4.944 4.320 -0.010 0.000 0.295 190 A C -0.000 177.755 177.584 0.286 0.000 1.072 190 A CA -0.653 51.518 52.037 0.223 0.000 0.691 190 A CB 1.789 20.963 19.000 0.289 0.000 1.291 190 A HN 0.729 nan 8.150 nan 0.000 0.404 191 R N -0.010 120.637 120.500 0.244 0.000 2.173 191 R HA 0.169 4.503 4.340 -0.010 0.000 0.208 191 R C 0.595 177.082 176.300 0.311 0.000 1.035 191 R CA 1.960 58.212 56.100 0.253 0.000 1.004 191 R CB 0.153 30.540 30.300 0.144 0.000 0.917 191 R HN 0.748 nan 8.270 nan 0.000 0.462 192 T N -1.244 113.396 114.554 0.143 0.000 2.906 192 T HA 0.377 4.721 4.350 -0.010 0.000 0.295 192 T C -2.405 171.989 174.700 -0.511 0.000 1.061 192 T CA -2.688 59.256 62.100 -0.260 0.000 1.000 192 T CB 1.749 70.519 68.868 -0.162 0.000 1.103 192 T HN -0.159 nan 8.240 nan 0.000 0.486 193 P HA 0.005 nan 4.420 nan 0.000 0.220 193 P C 0.824 178.024 177.300 -0.168 0.000 1.148 193 P CA 0.918 63.671 63.100 -0.578 0.000 0.803 193 P CB 0.242 31.626 31.700 -0.527 0.000 0.782 194 E N -0.437 119.666 120.200 -0.161 0.000 2.268 194 E HA -0.122 4.222 4.350 -0.010 0.000 0.195 194 E C 1.062 177.649 176.600 -0.023 0.000 0.995 194 E CA 0.910 57.266 56.400 -0.073 0.000 0.836 194 E CB -0.760 28.896 29.700 -0.073 0.000 0.763 194 E HN 0.262 nan 8.360 nan 0.000 0.491 195 D N -0.486 119.911 120.400 -0.005 0.000 2.328 195 D HA 0.069 4.703 4.640 -0.010 0.000 0.221 195 D C -0.220 176.128 176.300 0.080 0.000 1.072 195 D CA 0.171 54.197 54.000 0.043 0.000 0.850 195 D CB 0.199 41.035 40.800 0.059 0.000 0.922 195 D HN 0.155 nan 8.370 nan 0.000 0.516 196 L N 1.015 122.293 121.223 0.091 0.000 2.295 196 L HA 0.323 4.657 4.340 -0.010 0.000 0.285 196 L C 0.305 177.224 176.870 0.081 0.000 1.035 196 L CA -0.628 54.284 54.840 0.118 0.000 0.806 196 L CB 1.179 43.352 42.059 0.190 0.000 1.214 196 L HN -0.249 nan 8.230 nan 0.000 0.426 197 N N 4.422 123.166 118.700 0.073 0.000 2.706 197 N HA 0.288 5.021 4.740 -0.010 0.000 0.240 197 N C -2.143 173.396 175.510 0.048 0.000 1.039 197 N CA -2.099 50.979 53.050 0.046 0.000 0.888 197 N CB 1.792 40.296 38.487 0.028 0.000 1.128 197 N HN 0.166 nan 8.380 nan 0.000 0.512 198 P HA -0.187 nan 4.420 nan 0.000 0.215 198 P C 1.217 178.529 177.300 0.021 0.000 1.157 198 P CA 1.162 64.293 63.100 0.050 0.000 0.874 198 P CB 0.406 32.138 31.700 0.053 0.000 0.790 199 E N -0.095 120.109 120.200 0.006 0.000 2.051 199 E HA -0.261 4.083 4.350 -0.010 0.000 0.192 199 E C 2.096 178.673 176.600 -0.038 0.000 0.991 199 E CA 1.682 58.072 56.400 -0.017 0.000 0.799 199 E CB -0.994 28.695 29.700 -0.019 0.000 0.748 199 E HN 0.268 nan 8.360 nan 0.000 0.449 200 E N 0.161 120.339 120.200 -0.037 0.000 2.106 200 E HA -0.040 4.304 4.350 -0.010 0.000 0.192 200 E C 2.003 178.549 176.600 -0.090 0.000 0.984 200 E CA 1.589 57.943 56.400 -0.076 0.000 0.806 200 E CB -0.506 29.154 29.700 -0.066 0.000 0.750 200 E HN 0.617 nan 8.360 nan 0.000 0.458 201 I N -0.105 120.461 120.570 -0.007 0.000 2.202 201 I HA -0.151 4.013 4.170 -0.010 0.000 0.242 201 I C 2.337 178.444 176.117 -0.016 0.000 1.091 201 I CA 1.249 62.585 61.300 0.060 0.000 1.368 201 I CB -0.532 37.526 38.000 0.096 0.000 1.058 201 I HN 0.279 nan 8.210 nan 0.000 0.410 202 G N 0.530 109.304 108.800 -0.042 0.000 2.418 202 G HA2 -0.269 3.685 3.960 -0.010 0.000 0.217 202 G HA3 -0.269 3.685 3.960 -0.010 0.000 0.217 202 G C 1.703 176.542 174.900 -0.101 0.000 1.158 202 G CA 0.673 45.730 45.100 -0.073 0.000 0.771 202 G HN 0.271 nan 8.290 nan 0.000 0.545 203 K N 0.398 120.733 120.400 -0.108 0.000 2.009 203 K HA -0.104 4.209 4.320 -0.010 0.000 0.210 203 K C 2.723 179.214 176.600 -0.181 0.000 1.049 203 K CA 1.005 57.213 56.287 -0.131 0.000 0.929 203 K CB -0.199 32.224 32.500 -0.128 0.000 0.714 203 K HN 0.167 nan 8.250 nan 0.000 0.440 204 R N -0.001 120.339 120.500 -0.266 0.000 2.091 204 R HA -0.149 4.185 4.340 -0.010 0.000 0.238 204 R C 2.405 178.578 176.300 -0.212 0.000 1.136 204 R CA 1.281 57.141 56.100 -0.399 0.000 0.959 204 R CB -0.487 29.264 30.300 -0.915 0.000 0.856 204 R HN 0.284 nan 8.270 nan 0.000 0.437 205 A N 1.472 124.233 122.820 -0.098 0.000 1.908 205 A HA -0.131 4.182 4.320 -0.010 0.000 0.218 205 A C 2.429 179.977 177.584 -0.060 0.000 1.181 205 A CA 1.796 53.805 52.037 -0.046 0.000 0.627 205 A CB -0.578 18.366 19.000 -0.094 0.000 0.818 205 A HN 0.405 nan 8.150 nan 0.000 0.445 206 A N -0.226 122.543 122.820 -0.085 0.000 1.855 206 A HA -0.167 4.147 4.320 -0.010 0.000 0.215 206 A C 1.890 179.437 177.584 -0.061 0.000 1.191 206 A CA 1.649 53.643 52.037 -0.072 0.000 0.613 206 A CB -0.686 18.264 19.000 -0.084 0.000 0.829 206 A HN 0.607 nan 8.150 nan 0.000 0.442 207 E N -0.254 119.892 120.200 -0.091 0.000 2.114 207 E HA -0.233 4.111 4.350 -0.010 0.000 0.199 207 E C 2.053 178.623 176.600 -0.050 0.000 1.008 207 E CA 1.389 57.734 56.400 -0.091 0.000 0.810 207 E CB -0.167 29.439 29.700 -0.157 0.000 0.739 207 E HN 0.558 nan 8.360 nan 0.000 0.456 208 E N 0.340 120.514 120.200 -0.043 0.000 2.038 208 E HA -0.232 4.112 4.350 -0.010 0.000 0.195 208 E C 2.148 178.791 176.600 0.072 0.000 1.000 208 E CA 1.260 57.683 56.400 0.039 0.000 0.803 208 E CB -0.359 29.385 29.700 0.074 0.000 0.750 208 E HN 0.282 nan 8.360 nan 0.000 0.448 209 A N 1.106 123.948 122.820 0.038 0.000 1.902 209 A HA -0.154 4.160 4.320 -0.010 0.000 0.217 209 A C 2.356 179.963 177.584 0.038 0.000 1.181 209 A CA 1.277 53.336 52.037 0.036 0.000 0.623 209 A CB -0.697 18.311 19.000 0.013 0.000 0.818 209 A HN 0.180 nan 8.150 nan 0.000 0.443 210 I N -0.223 120.362 120.570 0.025 0.000 2.315 210 I HA -0.181 3.983 4.170 -0.010 0.000 0.248 210 I C 2.248 178.401 176.117 0.060 0.000 1.117 210 I CA 1.273 62.589 61.300 0.026 0.000 1.404 210 I CB -0.074 37.927 38.000 0.003 0.000 1.071 210 I HN 0.183 nan 8.210 nan 0.000 0.419 211 S N 0.451 116.208 115.700 0.094 0.000 2.555 211 S HA 0.053 4.517 4.470 -0.010 0.000 0.230 211 S C 1.660 176.421 174.600 0.269 0.000 0.978 211 S CA 0.714 59.020 58.200 0.177 0.000 0.934 211 S CB -0.103 63.200 63.200 0.173 0.000 0.766 211 S HN 0.369 nan 8.310 nan 0.000 0.533 212 L N 0.749 122.058 121.223 0.143 0.000 2.592 212 L HA 0.302 4.635 4.340 -0.010 0.000 0.227 212 L C 0.212 177.107 176.870 0.042 0.000 1.127 212 L CA 0.001 54.866 54.840 0.041 0.000 0.884 212 L CB -0.166 41.880 42.059 -0.021 0.000 1.065 212 L HN 0.210 nan 8.230 nan 0.000 0.457 213 I N 0.881 121.486 120.570 0.057 0.000 2.618 213 I HA 0.055 4.219 4.170 -0.010 0.000 0.284 213 I C 1.399 177.546 176.117 0.049 0.000 1.146 213 I CA 0.760 62.085 61.300 0.040 0.000 1.425 213 I CB 0.448 38.468 38.000 0.034 0.000 1.383 213 I HN 0.325 nan 8.210 nan 0.000 0.562 214 G N 3.652 112.469 108.800 0.028 0.000 2.136 214 G HA2 -0.250 3.704 3.960 -0.010 0.000 0.242 214 G HA3 -0.250 3.704 3.960 -0.010 0.000 0.242 214 G C 0.348 175.258 174.900 0.016 0.000 0.989 214 G CA 0.058 45.169 45.100 0.019 0.000 0.682 214 G HN 0.587 nan 8.290 nan 0.000 0.522 215 S N 0.119 115.833 115.700 0.024 0.000 2.566 215 S HA 0.443 4.907 4.470 -0.010 0.000 0.280 215 S C 0.578 175.168 174.600 -0.017 0.000 1.343 215 S CA 0.450 58.667 58.200 0.030 0.000 1.036 215 S CB 0.833 64.033 63.200 0.000 0.000 0.866 215 S HN 0.578 nan 8.310 nan 0.000 0.526 216 K N 0.479 120.873 120.400 -0.010 0.000 2.477 216 K HA 0.459 4.773 4.320 -0.010 0.000 0.255 216 K C -0.230 176.366 176.600 -0.006 0.000 0.952 216 K CA -0.727 55.513 56.287 -0.079 0.000 0.826 216 K CB 1.827 34.162 32.500 -0.276 0.000 1.331 216 K HN 0.490 nan 8.250 nan 0.000 0.437 217 T N 0.970 115.510 114.554 -0.024 0.000 2.824 217 T HA 0.633 4.976 4.350 -0.010 0.000 0.277 217 T C -0.210 174.471 174.700 -0.032 0.000 0.975 217 T CA -0.700 61.396 62.100 -0.007 0.000 0.966 217 T CB 0.362 69.230 68.868 0.000 0.000 1.054 217 T HN 0.536 nan 8.240 nan 0.000 0.533 218 I N -0.478 120.068 120.570 -0.039 0.000 3.042 218 I HA 0.718 4.882 4.170 -0.010 0.000 0.310 218 I C -2.736 173.371 176.117 -0.015 0.000 1.117 218 I CA -3.076 58.169 61.300 -0.092 0.000 1.003 218 I CB 1.646 39.512 38.000 -0.222 0.000 1.228 218 I HN 0.376 nan 8.210 nan 0.000 0.443 219 P HA 0.194 nan 4.420 nan 0.000 0.271 219 P C -0.602 176.791 177.300 0.156 0.000 1.216 219 P CA -0.032 63.108 63.100 0.067 0.000 0.771 219 P CB 0.671 32.402 31.700 0.052 0.000 0.864 220 S N 1.188 116.947 115.700 0.098 0.000 2.552 220 S HA 0.461 4.925 4.470 -0.010 0.000 0.289 220 S C 0.683 175.335 174.600 0.087 0.000 1.304 220 S CA 0.766 59.030 58.200 0.106 0.000 1.063 220 S CB -0.113 63.115 63.200 0.047 0.000 0.848 220 S HN 0.812 nan 8.310 nan 0.000 0.499 221 G N 2.282 111.137 108.800 0.091 0.000 2.340 221 G HA2 0.401 4.355 3.960 -0.010 0.000 0.299 221 G HA3 0.401 4.355 3.960 -0.010 0.000 0.299 221 G C -2.033 172.772 174.900 -0.159 0.000 1.291 221 G CA -1.005 44.024 45.100 -0.118 0.000 0.841 221 G HN 0.500 nan 8.290 nan 0.000 0.500 222 K N 0.229 120.452 120.400 -0.295 0.000 2.234 222 K HA 0.602 4.915 4.320 -0.010 0.000 0.277 222 K C -1.472 174.926 176.600 -0.337 0.000 1.038 222 K CA -0.228 55.951 56.287 -0.180 0.000 0.888 222 K CB 1.172 33.607 32.500 -0.110 0.000 1.091 222 K HN 0.437 nan 8.250 nan 0.000 0.467 223 Y N 2.157 122.510 120.300 0.087 0.000 2.536 223 Y HA 0.330 4.874 4.550 -0.010 0.000 0.347 223 Y C -2.224 173.715 175.900 0.065 0.000 1.000 223 Y CA -2.978 55.186 58.100 0.108 0.000 1.051 223 Y CB 1.297 39.868 38.460 0.185 0.000 1.259 223 Y HN 0.497 nan 8.280 nan 0.000 0.468 224 P HA 0.089 nan 4.420 nan 0.000 0.268 224 P C -0.982 176.375 177.300 0.095 0.000 1.205 224 P CA 0.047 63.206 63.100 0.098 0.000 0.771 224 P CB 0.746 32.468 31.700 0.037 0.000 0.858 225 V N 4.528 124.480 119.914 0.064 0.000 2.443 225 V HA 0.190 4.304 4.120 -0.010 0.000 0.293 225 V C -0.199 175.907 176.094 0.020 0.000 1.021 225 V CA -0.745 61.592 62.300 0.061 0.000 0.848 225 V CB 1.687 33.570 31.823 0.101 0.000 0.998 225 V HN 0.348 nan 8.190 nan 0.000 0.424 226 L N 6.656 127.876 121.223 -0.005 0.000 2.282 226 L HA 0.525 4.859 4.340 -0.010 0.000 0.287 226 L C -0.094 176.814 176.870 0.064 0.000 1.075 226 L CA 0.091 54.915 54.840 -0.027 0.000 0.839 226 L CB 0.737 42.711 42.059 -0.142 0.000 1.219 226 L HN 0.787 nan 8.230 nan 0.000 0.434 227 M N 5.235 124.879 119.600 0.072 0.000 2.135 227 M HA 0.319 4.792 4.480 -0.010 0.000 0.345 227 M C 0.226 176.618 176.300 0.152 0.000 1.340 227 M CA -0.212 55.154 55.300 0.109 0.000 1.162 227 M CB 0.126 32.771 32.600 0.075 0.000 1.570 227 M HN 0.672 nan 8.290 nan 0.000 0.454 228 R N 3.124 123.758 120.500 0.222 0.000 2.756 228 R HA -0.033 4.301 4.340 -0.010 0.000 0.264 228 R C 1.219 177.609 176.300 0.150 0.000 1.026 228 R CA 0.452 56.704 56.100 0.252 0.000 1.121 228 R CB 0.596 31.026 30.300 0.217 0.000 0.999 228 R HN 0.939 nan 8.270 nan 0.000 0.449 229 N N 1.499 120.278 118.700 0.131 0.000 2.049 229 N HA -0.310 4.423 4.740 -0.010 0.000 0.198 229 N C 1.303 176.845 175.510 0.053 0.000 1.030 229 N CA 2.756 55.853 53.050 0.079 0.000 0.870 229 N CB -1.328 37.195 38.487 0.061 0.000 1.045 229 N HN 0.773 nan 8.380 nan 0.000 0.434 230 T N -2.814 111.767 114.554 0.044 0.000 2.759 230 T HA 0.039 4.383 4.350 -0.010 0.000 0.269 230 T C 2.030 176.771 174.700 0.069 0.000 1.042 230 T CA 1.726 63.843 62.100 0.029 0.000 1.140 230 T CB -0.834 68.045 68.868 0.019 0.000 0.864 230 T HN 0.488 nan 8.240 nan 0.000 0.455 231 A N 1.264 124.135 122.820 0.085 0.000 1.897 231 A HA 0.247 4.561 4.320 -0.010 0.000 0.215 231 A C 2.296 179.911 177.584 0.053 0.000 1.181 231 A CA 1.269 53.352 52.037 0.076 0.000 0.620 231 A CB -0.793 18.261 19.000 0.091 0.000 0.821 231 A HN 0.445 nan 8.150 nan 0.000 0.443 232 L N -0.226 121.033 121.223 0.060 0.000 2.109 232 L HA -0.008 4.326 4.340 -0.010 0.000 0.207 232 L C 2.185 179.086 176.870 0.052 0.000 1.086 232 L CA 1.355 56.230 54.840 0.059 0.000 0.760 232 L CB -0.469 41.628 42.059 0.063 0.000 0.910 232 L HN 0.381 nan 8.230 nan 0.000 0.437 233 L N -0.506 120.743 121.223 0.044 0.000 2.043 233 L HA -0.259 4.074 4.340 -0.010 0.000 0.212 233 L C 2.188 179.068 176.870 0.017 0.000 1.075 233 L CA 1.545 56.404 54.840 0.032 0.000 0.752 233 L CB -0.787 41.296 42.059 0.040 0.000 0.891 233 L HN 0.319 nan 8.230 nan 0.000 0.432 234 D N -0.416 119.993 120.400 0.015 0.000 2.123 234 D HA -0.146 4.488 4.640 -0.010 0.000 0.200 234 D C 2.072 178.346 176.300 -0.044 0.000 0.976 234 D CA 0.872 54.866 54.000 -0.010 0.000 0.831 234 D CB -0.179 40.622 40.800 0.001 0.000 0.974 234 D HN 0.121 nan 8.370 nan 0.000 0.469 235 L N 0.509 121.707 121.223 -0.042 0.000 2.083 235 L HA -0.061 4.273 4.340 -0.010 0.000 0.209 235 L C 2.230 178.991 176.870 -0.181 0.000 1.083 235 L CA 1.366 56.145 54.840 -0.102 0.000 0.752 235 L CB -0.434 41.588 42.059 -0.061 0.000 0.899 235 L HN -0.041 nan 8.230 nan 0.000 0.433 236 M N -0.993 118.575 119.600 -0.052 0.000 2.267 236 M HA -0.220 4.254 4.480 -0.010 0.000 0.263 236 M C 1.929 178.143 176.300 -0.143 0.000 1.063 236 M CA 1.411 56.673 55.300 -0.063 0.000 1.090 236 M CB -0.369 32.276 32.600 0.075 0.000 1.392 236 M HN 0.303 nan 8.290 nan 0.000 0.422 237 E N 0.533 120.664 120.200 -0.115 0.000 2.209 237 E HA -0.237 4.107 4.350 -0.010 0.000 0.196 237 E C 1.875 178.384 176.600 -0.152 0.000 0.993 237 E CA 1.602 57.945 56.400 -0.095 0.000 0.819 237 E CB -0.389 29.269 29.700 -0.070 0.000 0.745 237 E HN 0.716 nan 8.360 nan 0.000 0.477 238 M N -1.002 118.431 119.600 -0.279 0.000 2.630 238 M HA -0.006 4.468 4.480 -0.010 0.000 0.254 238 M C 1.654 177.798 176.300 -0.261 0.000 1.092 238 M CA 1.018 56.148 55.300 -0.282 0.000 1.087 238 M CB -0.125 32.291 32.600 -0.307 0.000 1.453 238 M HN -0.089 nan 8.290 nan 0.000 0.509 239 F N 1.443 121.097 119.950 -0.494 0.000 2.456 239 F HA 0.183 4.704 4.527 -0.010 0.000 0.298 239 F C 1.656 177.407 175.800 -0.081 0.000 1.104 239 F CA 0.524 58.386 58.000 -0.231 0.000 1.435 239 F CB -0.126 38.824 39.000 -0.084 0.000 1.078 239 F HN 0.102 nan 8.300 nan 0.000 0.546 240 I N 0.998 121.514 120.570 -0.091 0.000 2.163 240 I HA -0.206 3.958 4.170 -0.010 0.000 0.240 240 I C -0.474 175.541 176.117 -0.171 0.000 1.081 240 I CA 1.171 62.393 61.300 -0.131 0.000 1.353 240 I CB -1.672 36.273 38.000 -0.091 0.000 1.054 240 I HN 0.022 nan 8.210 nan 0.000 0.407 241 P HA -0.150 nan 4.420 nan 0.000 0.218 241 P C 1.750 178.950 177.300 -0.168 0.000 1.148 241 P CA 1.568 64.585 63.100 -0.138 0.000 0.822 241 P CB -0.111 31.525 31.700 -0.108 0.000 0.784 242 M N -0.991 118.491 119.600 -0.197 0.000 2.213 242 M HA -0.080 4.394 4.480 -0.010 0.000 0.263 242 M C 1.987 178.145 176.300 -0.236 0.000 1.062 242 M CA 1.654 56.835 55.300 -0.198 0.000 1.105 242 M CB -0.835 31.663 32.600 -0.169 0.000 1.385 242 M HN 0.001 nan 8.290 nan 0.000 0.417 243 I N -3.216 117.169 120.570 -0.308 0.000 3.883 243 I HA 0.168 4.331 4.170 -0.010 0.000 0.326 243 I C 0.980 177.041 176.117 -0.094 0.000 1.283 243 I CA -0.289 60.929 61.300 -0.138 0.000 1.161 243 I CB -0.061 37.784 38.000 -0.259 0.000 1.012 243 I HN -0.058 nan 8.210 nan 0.000 0.421 244 S N 2.053 117.646 115.700 -0.178 0.000 2.509 244 S HA 0.327 4.791 4.470 -0.010 0.000 0.287 244 S C 1.565 175.973 174.600 -0.321 0.000 1.248 244 S CA 0.344 58.430 58.200 -0.190 0.000 1.089 244 S CB 0.944 64.053 63.200 -0.152 0.000 0.900 244 S HN 0.519 nan 8.310 nan 0.000 0.496 245 A N 4.417 127.028 122.820 -0.348 0.000 2.024 245 A HA -0.132 4.182 4.320 -0.010 0.000 0.220 245 A C 2.030 179.449 177.584 -0.275 0.000 1.164 245 A CA 1.833 53.611 52.037 -0.430 0.000 0.643 245 A CB -0.651 18.030 19.000 -0.532 0.000 0.806 245 A HN 0.976 nan 8.150 nan 0.000 0.451 246 E N -0.115 119.974 120.200 -0.185 0.000 2.047 246 E HA -0.206 4.138 4.350 -0.010 0.000 0.191 246 E C 1.666 178.181 176.600 -0.140 0.000 0.987 246 E CA 1.212 57.541 56.400 -0.118 0.000 0.799 246 E CB -0.150 29.503 29.700 -0.079 0.000 0.752 246 E HN 0.557 nan 8.360 nan 0.000 0.449 247 N N 0.290 118.888 118.700 -0.170 0.000 2.166 247 N HA -0.131 4.602 4.740 -0.010 0.000 0.186 247 N C 1.875 177.263 175.510 -0.204 0.000 1.019 247 N CA 1.005 53.956 53.050 -0.164 0.000 0.856 247 N CB -0.231 38.160 38.487 -0.161 0.000 0.993 247 N HN 0.069 nan 8.380 nan 0.000 0.426 248 V N 1.580 121.299 119.914 -0.325 0.000 2.261 248 V HA -0.241 3.873 4.120 -0.010 0.000 0.246 248 V C 2.304 178.265 176.094 -0.222 0.000 1.047 248 V CA 1.569 63.640 62.300 -0.381 0.000 1.015 248 V CB -0.614 30.737 31.823 -0.787 0.000 0.642 248 V HN 0.316 nan 8.190 nan 0.000 0.446 249 Q N -0.098 119.594 119.800 -0.181 0.000 2.112 249 Q HA -0.237 4.097 4.340 -0.010 0.000 0.206 249 Q C 2.026 177.984 176.000 -0.070 0.000 0.987 249 Q CA 1.549 57.298 55.803 -0.091 0.000 0.858 249 Q CB -0.228 28.476 28.738 -0.057 0.000 0.905 249 Q HN 0.577 nan 8.270 nan 0.000 0.420 250 K N 0.424 120.776 120.400 -0.079 0.000 2.551 250 K HA 0.007 4.321 4.320 -0.010 0.000 0.192 250 K C -0.078 176.490 176.600 -0.054 0.000 1.027 250 K CA 0.015 56.267 56.287 -0.058 0.000 1.059 250 K CB 0.181 32.645 32.500 -0.059 0.000 0.831 250 K HN 0.182 nan 8.250 nan 0.000 0.508 251 N N 0.609 119.272 118.700 -0.063 0.000 2.754 251 N HA -0.178 4.556 4.740 -0.010 0.000 0.248 251 N C -0.296 175.184 175.510 -0.050 0.000 1.093 251 N CA 0.733 53.753 53.050 -0.050 0.000 0.699 251 N CB -1.374 37.095 38.487 -0.030 0.000 1.016 251 N HN 0.264 nan 8.380 nan 0.000 0.552 252 L N -1.230 119.952 121.223 -0.070 0.000 3.066 252 L HA 0.261 4.595 4.340 -0.010 0.000 0.265 252 L C 0.473 177.299 176.870 -0.073 0.000 1.232 252 L CA -0.000 54.802 54.840 -0.064 0.000 1.031 252 L CB 0.682 42.700 42.059 -0.067 0.000 1.379 252 L HN 0.111 nan 8.230 nan 0.000 0.563 253 S N 0.259 115.911 115.700 -0.079 0.000 2.571 253 S HA 0.488 4.951 4.470 -0.010 0.000 0.284 253 S C -2.121 172.468 174.600 -0.018 0.000 1.128 253 S CA -1.063 57.093 58.200 -0.073 0.000 0.970 253 S CB 1.766 64.872 63.200 -0.157 0.000 1.039 253 S HN -0.056 nan 8.310 nan 0.000 0.485 254 P HA 0.131 nan 4.420 nan 0.000 0.242 254 P C 0.739 178.099 177.300 0.101 0.000 1.197 254 P CA 0.303 63.443 63.100 0.066 0.000 0.765 254 P CB 0.018 31.776 31.700 0.096 0.000 0.936 255 L N -1.034 120.258 121.223 0.114 0.000 2.592 255 L HA 0.178 4.512 4.340 -0.010 0.000 0.227 255 L C 1.358 178.374 176.870 0.244 0.000 1.127 255 L CA -0.229 54.737 54.840 0.210 0.000 0.884 255 L CB -0.303 41.957 42.059 0.335 0.000 1.065 255 L HN -0.087 nan 8.230 nan 0.000 0.457 256 K N 1.106 121.568 120.400 0.103 0.000 2.484 256 K HA 0.086 4.399 4.320 -0.010 0.000 0.280 256 K C 1.156 177.841 176.600 0.142 0.000 1.013 256 K CA 0.994 57.337 56.287 0.092 0.000 1.029 256 K CB 0.320 32.823 32.500 0.005 0.000 0.902 256 K HN 0.237 nan 8.250 nan 0.000 0.481 257 G N 3.533 112.442 108.800 0.181 0.000 2.162 257 G HA2 -0.255 3.699 3.960 -0.010 0.000 0.260 257 G HA3 -0.255 3.699 3.960 -0.010 0.000 0.260 257 G C 0.458 175.430 174.900 0.120 0.000 0.976 257 G CA 0.418 45.598 45.100 0.132 0.000 0.655 257 G HN 0.695 nan 8.290 nan 0.000 0.533 258 K N -0.226 120.267 120.400 0.155 0.000 2.372 258 K HA 0.316 4.630 4.320 -0.010 0.000 0.200 258 K C 1.153 177.774 176.600 0.035 0.000 1.022 258 K CA -0.333 56.014 56.287 0.101 0.000 1.125 258 K CB 0.596 33.174 32.500 0.129 0.000 0.855 258 K HN 0.434 nan 8.250 nan 0.000 0.524 259 L N 0.972 122.192 121.223 -0.005 0.000 2.540 259 L HA -0.050 4.284 4.340 -0.010 0.000 0.276 259 L C 1.357 178.202 176.870 -0.043 0.000 1.212 259 L CA 0.942 55.714 54.840 -0.114 0.000 0.893 259 L CB 0.049 42.024 42.059 -0.140 0.000 1.138 259 L HN 0.553 nan 8.230 nan 0.000 0.491 260 G N 1.823 110.594 108.800 -0.049 0.000 2.176 260 G HA2 -0.221 3.733 3.960 -0.010 0.000 0.253 260 G HA3 -0.221 3.733 3.960 -0.010 0.000 0.253 260 G C 0.182 175.076 174.900 -0.009 0.000 0.979 260 G CA -0.055 45.031 45.100 -0.024 0.000 0.641 260 G HN 0.623 nan 8.290 nan 0.000 0.530 261 E N 0.064 120.264 120.200 0.000 0.000 2.250 261 E HA 0.429 4.773 4.350 -0.010 0.000 0.265 261 E C -0.044 176.563 176.600 0.012 0.000 1.033 261 E CA -0.763 55.644 56.400 0.012 0.000 0.888 261 E CB 0.663 30.380 29.700 0.027 0.000 1.151 261 E HN 0.167 nan 8.360 nan 0.000 0.412 262 Q N 1.660 121.466 119.800 0.010 0.000 2.534 262 Q HA 0.064 4.398 4.340 -0.010 0.000 0.223 262 Q C 0.563 176.573 176.000 0.018 0.000 1.239 262 Q CA 0.011 55.819 55.803 0.007 0.000 0.936 262 Q CB 0.791 29.528 28.738 -0.002 0.000 1.457 262 Q HN 0.384 nan 8.270 nan 0.000 0.547 263 V N 1.108 121.042 119.914 0.033 0.000 2.591 263 V HA -0.013 4.101 4.120 -0.010 0.000 0.249 263 V C 1.057 177.160 176.094 0.015 0.000 1.053 263 V CA 1.580 63.911 62.300 0.052 0.000 1.068 263 V CB 0.206 32.094 31.823 0.110 0.000 0.689 263 V HN 0.656 nan 8.190 nan 0.000 0.462 264 G N -1.081 107.716 108.800 -0.006 0.000 2.644 264 G HA2 0.304 4.257 3.960 -0.010 0.000 0.307 264 G HA3 0.304 4.257 3.960 -0.010 0.000 0.307 264 G C -0.688 174.188 174.900 -0.040 0.000 1.250 264 G CA -0.615 44.457 45.100 -0.047 0.000 0.996 264 G HN 0.111 nan 8.290 nan 0.000 0.489 265 N N 0.251 118.919 118.700 -0.053 0.000 2.454 265 N HA 0.048 4.782 4.740 -0.010 0.000 0.254 265 N C -1.400 174.088 175.510 -0.037 0.000 1.228 265 N CA -1.007 52.017 53.050 -0.042 0.000 0.900 265 N CB 1.681 40.140 38.487 -0.047 0.000 1.089 265 N HN -0.062 nan 8.380 nan 0.000 0.449 266 P HA -0.139 nan 4.420 nan 0.000 0.218 266 P C 0.581 177.863 177.300 -0.031 0.000 1.146 266 P CA 1.401 64.482 63.100 -0.033 0.000 0.820 266 P CB 0.066 31.749 31.700 -0.029 0.000 0.778 267 A N -1.293 121.511 122.820 -0.028 0.000 2.172 267 A HA -0.018 4.295 4.320 -0.010 0.000 0.216 267 A C 0.958 178.533 177.584 -0.015 0.000 1.154 267 A CA 0.853 52.878 52.037 -0.021 0.000 0.701 267 A CB -0.721 18.265 19.000 -0.022 0.000 0.789 267 A HN 0.081 nan 8.150 nan 0.000 0.465 268 V N 1.078 120.978 119.914 -0.023 0.000 2.347 268 V HA 0.421 4.534 4.120 -0.010 0.000 0.280 268 V C -0.299 175.801 176.094 0.010 0.000 1.021 268 V CA -0.250 62.039 62.300 -0.019 0.000 0.847 268 V CB 1.269 33.057 31.823 -0.057 0.000 0.990 268 V HN 0.256 nan 8.190 nan 0.000 0.444 269 S N 5.999 121.735 115.700 0.060 0.000 2.500 269 S HA 0.744 5.208 4.470 -0.010 0.000 0.301 269 S C -0.577 174.131 174.600 0.180 0.000 1.092 269 S CA -0.449 57.841 58.200 0.150 0.000 1.030 269 S CB 1.521 64.859 63.200 0.230 0.000 1.031 269 S HN 0.535 nan 8.310 nan 0.000 0.483 270 I N 2.883 123.588 120.570 0.224 0.000 2.466 270 I HA 0.433 4.597 4.170 -0.010 0.000 0.289 270 I C -0.415 175.826 176.117 0.206 0.000 1.026 270 I CA -0.606 60.803 61.300 0.182 0.000 1.078 270 I CB 1.853 39.949 38.000 0.160 0.000 1.249 270 I HN 0.317 nan 8.210 nan 0.000 0.429 271 K N 3.311 123.765 120.400 0.090 0.000 2.267 271 K HA 0.417 4.731 4.320 -0.010 0.000 0.246 271 K C -1.225 175.389 176.600 0.023 0.000 0.954 271 K CA -0.950 55.317 56.287 -0.034 0.000 0.824 271 K CB 2.172 34.537 32.500 -0.226 0.000 1.167 271 K HN 0.409 nan 8.250 nan 0.000 0.431 272 D N 2.319 122.728 120.400 0.014 0.000 2.329 272 D HA 0.262 4.896 4.640 -0.010 0.000 0.232 272 D C -1.371 174.942 176.300 0.022 0.000 1.088 272 D CA -0.534 53.492 54.000 0.043 0.000 0.835 272 D CB 0.621 41.463 40.800 0.071 0.000 1.078 272 D HN 0.093 nan 8.370 nan 0.000 0.495 273 L N 6.395 127.640 121.223 0.037 0.000 2.313 273 L HA 0.434 4.768 4.340 -0.010 0.000 0.283 273 L C -1.551 175.374 176.870 0.090 0.000 1.013 273 L CA -2.222 52.649 54.840 0.051 0.000 0.816 273 L CB 1.920 44.012 42.059 0.055 0.000 1.236 273 L HN 0.318 nan 8.230 nan 0.000 0.419 274 P HA -0.120 nan 4.420 nan 0.000 0.218 274 P C -1.027 176.404 177.300 0.219 0.000 1.149 274 P CA 1.240 64.434 63.100 0.157 0.000 0.817 274 P CB 0.125 31.916 31.700 0.153 0.000 0.785 275 Y N -1.019 119.319 120.300 0.063 0.000 2.479 275 Y HA 0.577 5.121 4.550 -0.011 0.000 0.338 275 Y C -1.187 174.779 175.900 0.110 0.000 1.055 275 Y CA -1.172 56.970 58.100 0.071 0.000 1.023 275 Y CB 1.291 39.780 38.460 0.049 0.000 1.287 275 Y HN -0.162 nan 8.280 nan 0.000 0.447 276 H N 6.795 125.413 119.070 -0.753 0.000 2.865 276 H HA 0.347 4.896 4.556 -0.011 0.000 0.362 276 H C -2.549 172.168 175.328 -1.017 0.000 1.114 276 H CA -2.303 53.295 56.048 -0.750 0.000 1.208 276 H CB 3.119 32.701 29.762 -0.299 0.000 1.727 276 H HN 0.454 nan 8.280 nan 0.000 0.534 277 P HA -0.116 nan 4.420 nan 0.000 0.217 277 P C 0.424 177.702 177.300 -0.038 0.000 1.148 277 P CA 1.655 64.543 63.100 -0.353 0.000 0.834 277 P CB 0.343 31.926 31.700 -0.194 0.000 0.783 278 K N -1.593 118.927 120.400 0.199 0.000 2.373 278 K HA 0.234 4.548 4.320 -0.010 0.000 0.202 278 K C 0.919 177.528 176.600 0.016 0.000 1.025 278 K CA -0.108 56.254 56.287 0.124 0.000 1.115 278 K CB 0.581 33.163 32.500 0.136 0.000 0.858 278 K HN 0.020 nan 8.250 nan 0.000 0.525 279 G N 1.466 110.254 108.800 -0.021 0.000 2.448 279 G HA2 0.184 4.138 3.960 -0.010 0.000 0.309 279 G HA3 0.184 4.138 3.960 -0.010 0.000 0.309 279 G C 0.580 175.430 174.900 -0.082 0.000 1.027 279 G CA -0.418 44.620 45.100 -0.104 0.000 1.104 279 G HN 0.131 nan 8.290 nan 0.000 0.428 280 L N 1.827 122.990 121.223 -0.100 0.000 2.478 280 L HA -0.005 4.329 4.340 -0.010 0.000 0.223 280 L C 2.231 179.051 176.870 -0.083 0.000 1.140 280 L CA 0.332 55.126 54.840 -0.077 0.000 0.842 280 L CB 0.110 42.108 42.059 -0.103 0.000 0.953 280 L HN 0.417 nan 8.230 nan 0.000 0.452 281 S N -0.800 114.832 115.700 -0.114 0.000 2.593 281 S HA 0.038 4.502 4.470 -0.010 0.000 0.217 281 S C 0.973 175.551 174.600 -0.036 0.000 0.966 281 S CA -0.139 58.010 58.200 -0.085 0.000 0.914 281 S CB -0.003 63.145 63.200 -0.086 0.000 0.776 281 S HN 0.271 nan 8.310 nan 0.000 0.523 282 S N 2.290 117.994 115.700 0.006 0.000 2.546 282 S HA 0.268 4.732 4.470 -0.010 0.000 0.290 282 S C 0.247 174.899 174.600 0.086 0.000 1.290 282 S CA 0.197 58.450 58.200 0.088 0.000 1.069 282 S CB 0.650 63.952 63.200 0.171 0.000 0.846 282 S HN 0.398 nan 8.310 nan 0.000 0.495 283 T N 2.857 117.461 114.554 0.082 0.000 3.047 283 T HA 0.430 4.774 4.350 -0.010 0.000 0.340 283 T C -2.547 172.158 174.700 0.008 0.000 1.421 283 T CA -1.398 60.688 62.100 -0.023 0.000 1.090 283 T CB 1.654 70.466 68.868 -0.095 0.000 1.292 283 T HN 0.258 nan 8.240 nan 0.000 0.480 284 P HA 0.222 nan 4.420 nan 0.000 0.241 284 P C -0.214 177.272 177.300 0.311 0.000 1.191 284 P CA 0.294 63.480 63.100 0.143 0.000 0.771 284 P CB -0.326 31.497 31.700 0.205 0.000 0.929 285 F N -1.163 118.898 119.950 0.185 0.000 2.654 285 F HA 0.580 5.099 4.527 -0.012 0.000 0.308 285 F C -0.464 175.357 175.800 0.036 0.000 1.108 285 F CA -2.012 56.076 58.000 0.146 0.000 0.957 285 F CB 0.274 39.377 39.000 0.172 0.000 1.309 285 F HN -0.329 nan 8.300 nan 0.000 0.446 286 D N -0.225 120.199 120.400 0.039 0.000 2.440 286 D HA 0.138 4.772 4.640 -0.010 0.000 0.269 286 D C 0.200 176.394 176.300 -0.176 0.000 1.249 286 D CA -0.123 53.572 54.000 -0.508 0.000 1.055 286 D CB 0.330 40.577 40.800 -0.921 0.000 1.104 286 D HN 0.545 nan 8.370 nan 0.000 0.561 287 D N -1.190 118.998 120.400 -0.354 0.000 2.363 287 D HA -0.029 4.605 4.640 -0.010 0.000 0.226 287 D C 0.591 176.856 176.300 -0.057 0.000 1.020 287 D CA 0.471 54.437 54.000 -0.057 0.000 0.892 287 D CB 0.082 40.879 40.800 -0.004 0.000 0.900 287 D HN 0.542 nan 8.370 nan 0.000 0.531 288 E N -0.575 119.551 120.200 -0.123 0.000 2.481 288 E HA 0.248 4.592 4.350 -0.010 0.000 0.198 288 E C 1.094 177.654 176.600 -0.067 0.000 1.027 288 E CA 0.081 56.423 56.400 -0.095 0.000 0.900 288 E CB 0.782 30.399 29.700 -0.140 0.000 0.993 288 E HN 0.141 nan 8.360 nan 0.000 0.482 289 G N 1.505 110.285 108.800 -0.032 0.000 2.136 289 G HA2 -0.269 3.685 3.960 -0.010 0.000 0.242 289 G HA3 -0.269 3.685 3.960 -0.010 0.000 0.242 289 G C 0.291 175.204 174.900 0.020 0.000 0.989 289 G CA 0.145 45.239 45.100 -0.009 0.000 0.682 289 G HN 0.164 nan 8.290 nan 0.000 0.522 290 V N 1.698 121.467 119.914 -0.242 0.000 2.498 290 V HA 0.414 4.527 4.120 -0.010 0.000 0.279 290 V C -1.484 174.557 176.094 -0.087 0.000 1.048 290 V CA -1.578 60.381 62.300 -0.568 0.000 0.967 290 V CB 1.465 32.856 31.823 -0.721 0.000 0.988 290 V HN 0.110 nan 8.190 nan 0.000 0.473 291 P HA 0.087 nan 4.420 nan 0.000 0.264 291 P C 0.151 177.465 177.300 0.024 0.000 1.193 291 P CA 0.055 63.147 63.100 -0.014 0.000 0.763 291 P CB 0.026 31.529 31.700 -0.328 0.000 0.810 292 T N 0.326 114.954 114.554 0.123 0.000 2.926 292 T HA 0.420 4.764 4.350 -0.010 0.000 0.307 292 T C 0.265 175.013 174.700 0.079 0.000 1.059 292 T CA -0.400 61.764 62.100 0.107 0.000 1.122 292 T CB -0.175 68.790 68.868 0.162 0.000 0.972 292 T HN 0.512 nan 8.240 nan 0.000 0.545 293 T N -0.594 114.003 114.554 0.071 0.000 2.907 293 T HA 0.532 4.876 4.350 -0.010 0.000 0.292 293 T C -0.841 173.892 174.700 0.054 0.000 1.043 293 T CA -1.065 61.068 62.100 0.054 0.000 1.003 293 T CB 1.963 70.856 68.868 0.042 0.000 1.084 293 T HN 0.840 nan 8.240 nan 0.000 0.483 294 E N 1.869 122.090 120.200 0.034 0.000 2.174 294 E HA 0.492 4.835 4.350 -0.010 0.000 0.282 294 E C -0.652 175.932 176.600 -0.027 0.000 0.992 294 E CA -0.825 55.574 56.400 -0.001 0.000 0.803 294 E CB 0.402 30.096 29.700 -0.011 0.000 1.090 294 E HN 0.713 nan 8.360 nan 0.000 0.396 295 K N 3.101 123.462 120.400 -0.065 0.000 2.575 295 K HA 0.213 4.527 4.320 -0.010 0.000 0.279 295 K C -1.400 175.125 176.600 -0.126 0.000 0.969 295 K CA -0.752 55.504 56.287 -0.051 0.000 0.868 295 K CB 0.258 32.792 32.500 0.056 0.000 1.457 295 K HN 0.288 nan 8.250 nan 0.000 0.426 296 F N 1.149 121.135 119.950 0.060 0.000 2.456 296 F HA 0.123 4.644 4.527 -0.010 0.000 0.358 296 F C 1.756 177.596 175.800 0.067 0.000 1.095 296 F CA -0.221 57.816 58.000 0.063 0.000 1.216 296 F CB 1.053 40.082 39.000 0.048 0.000 1.125 296 F HN 0.261 nan 8.300 nan 0.000 0.549 297 V N 2.681 122.754 119.914 0.264 0.000 2.426 297 V HA -0.036 4.078 4.120 -0.010 0.000 0.242 297 V C 0.249 176.480 176.094 0.227 0.000 1.036 297 V CA 0.835 63.268 62.300 0.221 0.000 1.044 297 V CB -0.231 31.745 31.823 0.255 0.000 0.688 297 V HN 0.349 nan 8.190 nan 0.000 0.462 298 L N 0.833 122.215 121.223 0.264 0.000 2.333 298 L HA 0.522 4.856 4.340 -0.010 0.000 0.280 298 L C -0.336 176.630 176.870 0.160 0.000 1.004 298 L CA -0.342 54.605 54.840 0.178 0.000 0.820 298 L CB 1.166 43.309 42.059 0.141 0.000 1.247 298 L HN 0.269 nan 8.230 nan 0.000 0.416 299 E N 3.833 124.027 120.200 -0.010 0.000 2.182 299 E HA 0.294 4.638 4.350 -0.010 0.000 0.258 299 E C -0.470 176.018 176.600 -0.186 0.000 0.879 299 E CA -0.394 55.840 56.400 -0.276 0.000 0.754 299 E CB 0.458 29.825 29.700 -0.556 0.000 1.162 299 E HN 0.564 nan 8.360 nan 0.000 0.419 300 N N 3.654 122.266 118.700 -0.146 0.000 2.716 300 N HA -0.250 4.484 4.740 -0.010 0.000 0.250 300 N C 0.640 176.117 175.510 -0.056 0.000 1.033 300 N CA 1.422 54.419 53.050 -0.088 0.000 0.727 300 N CB -1.392 37.033 38.487 -0.102 0.000 0.950 300 N HN 0.977 nan 8.380 nan 0.000 0.541 301 G N -2.930 105.850 108.800 -0.034 0.000 2.205 301 G HA2 -0.336 3.618 3.960 -0.010 0.000 0.261 301 G HA3 -0.336 3.618 3.960 -0.010 0.000 0.261 301 G C 0.051 174.948 174.900 -0.005 0.000 0.980 301 G CA 0.327 45.415 45.100 -0.019 0.000 0.632 301 G HN 0.492 nan 8.290 nan 0.000 0.533 302 V N 1.779 121.682 119.914 -0.017 0.000 2.432 302 V HA 0.568 4.682 4.120 -0.010 0.000 0.275 302 V C 0.746 176.845 176.094 0.007 0.000 1.043 302 V CA -0.599 61.694 62.300 -0.012 0.000 0.925 302 V CB 1.566 33.368 31.823 -0.035 0.000 0.985 302 V HN 0.458 nan 8.190 nan 0.000 0.466 303 L N 7.034 128.265 121.223 0.014 0.000 2.433 303 L HA 0.276 4.610 4.340 -0.010 0.000 0.275 303 L C 1.138 177.970 176.870 -0.062 0.000 1.128 303 L CA 0.683 55.522 54.840 -0.002 0.000 0.875 303 L CB 0.282 42.332 42.059 -0.015 0.000 1.171 303 L HN 0.511 nan 8.230 nan 0.000 0.463 304 K N 2.414 122.791 120.400 -0.039 0.000 2.244 304 K HA 0.251 4.564 4.320 -0.010 0.000 0.200 304 K C 0.536 177.086 176.600 -0.083 0.000 1.052 304 K CA 0.524 56.791 56.287 -0.033 0.000 0.980 304 K CB 0.164 32.694 32.500 0.049 0.000 0.838 304 K HN 0.666 nan 8.250 nan 0.000 0.481 305 T N -0.294 114.178 114.554 -0.138 0.000 2.830 305 T HA 0.505 4.849 4.350 -0.010 0.000 0.322 305 T C -1.518 173.014 174.700 -0.279 0.000 1.501 305 T CA -0.735 61.268 62.100 -0.161 0.000 1.036 305 T CB 0.483 69.371 68.868 0.033 0.000 1.379 305 T HN -0.153 nan 8.240 nan 0.000 0.493 306 F N 1.615 121.582 119.950 0.029 0.000 2.380 306 F HA 0.654 5.174 4.527 -0.011 0.000 0.319 306 F C 0.565 176.291 175.800 -0.123 0.000 1.113 306 F CA -1.176 56.763 58.000 -0.101 0.000 1.056 306 F CB 0.582 39.453 39.000 -0.215 0.000 1.289 306 F HN 0.338 nan 8.300 nan 0.000 0.515 307 L N 1.805 123.056 121.223 0.046 0.000 2.334 307 L HA 0.384 4.717 4.340 -0.010 0.000 0.277 307 L C -0.230 176.529 176.870 -0.184 0.000 1.075 307 L CA -0.523 54.318 54.840 0.003 0.000 0.804 307 L CB 0.786 42.865 42.059 0.034 0.000 1.174 307 L HN 0.498 nan 8.230 nan 0.000 0.438 308 H N 1.172 120.283 119.070 0.068 0.000 2.797 308 H HA 0.397 4.947 4.556 -0.011 0.000 0.372 308 H C -0.876 174.451 175.328 -0.002 0.000 1.168 308 H CA -0.801 55.271 56.048 0.041 0.000 1.163 308 H CB 2.321 32.114 29.762 0.053 0.000 1.778 308 H HN 0.615 nan 8.280 nan 0.000 0.551 309 N N 0.140 118.912 118.700 0.121 0.000 2.741 309 N HA 0.164 4.898 4.740 -0.010 0.000 0.310 309 N C 0.888 176.410 175.510 0.020 0.000 1.295 309 N CA -0.830 52.231 53.050 0.018 0.000 0.893 309 N CB 0.679 39.152 38.487 -0.024 0.000 1.247 309 N HN 0.423 nan 8.380 nan 0.000 0.596 310 L N -0.877 120.296 121.223 -0.082 0.000 2.046 310 L HA -0.107 4.227 4.340 -0.010 0.000 0.208 310 L C 2.450 179.306 176.870 -0.024 0.000 1.077 310 L CA 1.498 56.262 54.840 -0.127 0.000 0.747 310 L CB -0.451 41.312 42.059 -0.493 0.000 0.896 310 L HN 0.722 nan 8.230 nan 0.000 0.432 311 K N 0.148 120.519 120.400 -0.047 0.000 2.057 311 K HA -0.191 4.123 4.320 -0.010 0.000 0.207 311 K C 2.133 178.804 176.600 0.118 0.000 1.049 311 K CA 2.025 58.347 56.287 0.058 0.000 0.931 311 K CB -0.093 32.417 32.500 0.016 0.000 0.714 311 K HN 0.405 nan 8.250 nan 0.000 0.440 312 T N -1.881 112.752 114.554 0.133 0.000 2.896 312 T HA 0.097 4.441 4.350 -0.010 0.000 0.263 312 T C 2.065 176.899 174.700 0.223 0.000 1.050 312 T CA 0.708 62.935 62.100 0.211 0.000 1.140 312 T CB -0.314 68.714 68.868 0.266 0.000 0.877 312 T HN 0.245 nan 8.240 nan 0.000 0.457 313 A N 1.858 124.755 122.820 0.128 0.000 1.883 313 A HA -0.087 4.227 4.320 -0.010 0.000 0.217 313 A C 2.676 180.270 177.584 0.017 0.000 1.186 313 A CA 2.338 54.307 52.037 -0.113 0.000 0.624 313 A CB -1.093 17.852 19.000 -0.092 0.000 0.822 313 A HN 0.507 nan 8.150 nan 0.000 0.444 314 R N -0.349 120.235 120.500 0.141 0.000 2.073 314 R HA -0.125 4.209 4.340 -0.010 0.000 0.234 314 R C 2.575 178.923 176.300 0.081 0.000 1.134 314 R CA 2.530 58.712 56.100 0.136 0.000 0.952 314 R CB -1.604 28.859 30.300 0.271 0.000 0.850 314 R HN 0.714 nan 8.270 nan 0.000 0.433 315 K N 0.963 121.422 120.400 0.098 0.000 2.032 315 K HA -0.077 4.237 4.320 -0.010 0.000 0.209 315 K C 2.117 178.756 176.600 0.064 0.000 1.048 315 K CA 2.023 58.355 56.287 0.075 0.000 0.927 315 K CB -0.815 31.733 32.500 0.081 0.000 0.712 315 K HN 0.825 nan 8.250 nan 0.000 0.441 316 E N -0.974 119.270 120.200 0.073 0.000 2.465 316 E HA 0.239 4.582 4.350 -0.010 0.000 0.191 316 E C 0.707 177.325 176.600 0.030 0.000 1.053 316 E CA 0.034 56.479 56.400 0.075 0.000 0.869 316 E CB 0.105 29.902 29.700 0.162 0.000 0.977 316 E HN 0.641 nan 8.360 nan 0.000 0.483 317 G N 1.970 110.777 108.800 0.010 0.000 2.341 317 G HA2 -0.292 3.662 3.960 -0.010 0.000 0.292 317 G HA3 -0.292 3.662 3.960 -0.010 0.000 0.292 317 G C 0.365 175.250 174.900 -0.025 0.000 1.021 317 G CA 0.696 45.794 45.100 -0.004 0.000 0.905 317 G HN 0.293 nan 8.290 nan 0.000 0.508 318 V N -5.068 114.800 119.914 -0.077 0.000 3.166 318 V HA 0.904 5.018 4.120 -0.010 0.000 0.317 318 V C 0.296 176.334 176.094 -0.094 0.000 1.136 318 V CA -0.729 61.510 62.300 -0.103 0.000 1.035 318 V CB 1.844 33.557 31.823 -0.182 0.000 1.110 318 V HN 0.310 nan 8.190 nan 0.000 0.450 319 E N 1.533 121.698 120.200 -0.057 0.000 2.373 319 E HA 0.361 4.705 4.350 -0.010 0.000 0.267 319 E C -2.473 174.105 176.600 -0.038 0.000 1.032 319 E CA -1.060 55.333 56.400 -0.012 0.000 0.889 319 E CB 0.954 30.665 29.700 0.018 0.000 0.984 319 E HN 0.894 nan 8.360 nan 0.000 0.425 320 P HA 0.032 nan 4.420 nan 0.000 0.266 320 P C 0.644 177.947 177.300 0.006 0.000 1.195 320 P CA 0.309 63.408 63.100 -0.000 0.000 0.768 320 P CB 0.511 32.201 31.700 -0.016 0.000 0.838 321 T N -1.773 112.810 114.554 0.048 0.000 3.040 321 T HA 0.296 4.640 4.350 -0.010 0.000 0.250 321 T C 1.131 175.848 174.700 0.028 0.000 1.058 321 T CA 0.332 62.472 62.100 0.067 0.000 0.988 321 T CB -0.600 68.356 68.868 0.146 0.000 0.993 321 T HN 0.668 nan 8.240 nan 0.000 0.519 322 G N 1.732 110.510 108.800 -0.036 0.000 2.204 322 G HA2 -0.225 3.729 3.960 -0.010 0.000 0.244 322 G HA3 -0.225 3.729 3.960 -0.010 0.000 0.244 322 G C 0.071 174.941 174.900 -0.049 0.000 1.062 322 G CA 0.022 45.075 45.100 -0.079 0.000 0.798 322 G HN 0.598 nan 8.290 nan 0.000 0.496 323 N N -0.384 118.291 118.700 -0.041 0.000 2.238 323 N HA 0.383 5.116 4.740 -0.010 0.000 0.235 323 N C 1.061 176.548 175.510 -0.038 0.000 1.209 323 N CA 0.270 53.366 53.050 0.077 0.000 0.879 323 N CB 0.977 39.553 38.487 0.148 0.000 1.136 323 N HN 0.515 nan 8.380 nan 0.000 0.517 324 G N 0.459 109.082 108.800 -0.295 0.000 2.639 324 G HA2 0.384 4.338 3.960 -0.010 0.000 0.312 324 G HA3 0.384 4.338 3.960 -0.010 0.000 0.312 324 G C -0.816 173.841 174.900 -0.406 0.000 0.911 324 G CA -0.058 44.904 45.100 -0.230 0.000 1.410 324 G HN 0.058 nan 8.290 nan 0.000 0.469 325 F N 1.162 121.100 119.950 -0.019 0.000 2.523 325 F HA 0.446 4.966 4.527 -0.012 0.000 0.329 325 F C 0.698 176.480 175.800 -0.030 0.000 1.061 325 F CA -1.089 56.898 58.000 -0.021 0.000 0.967 325 F CB 2.042 41.020 39.000 -0.036 0.000 1.218 325 F HN 0.355 nan 8.300 nan 0.000 0.480 326 V N 0.880 120.895 119.914 0.169 0.000 2.540 326 V HA 0.499 4.613 4.120 -0.010 0.000 0.297 326 V C 0.692 176.817 176.094 0.052 0.000 1.024 326 V CA 0.400 62.745 62.300 0.075 0.000 1.105 326 V CB 0.041 31.893 31.823 0.049 0.000 0.938 326 V HN 1.271 nan 8.190 nan 0.000 0.482 327 G N 2.086 110.898 108.800 0.020 0.000 2.232 327 G HA2 0.315 4.268 3.960 -0.010 0.000 0.226 327 G HA3 0.315 4.268 3.960 -0.010 0.000 0.226 327 G C 1.059 175.952 174.900 -0.011 0.000 0.996 327 G CA -0.124 44.972 45.100 -0.007 0.000 0.626 327 G HN 2.860 nan 8.290 nan 0.000 0.509 328 G N -0.911 107.898 108.800 0.015 0.000 2.329 328 G HA2 0.462 4.416 3.960 -0.010 0.000 0.308 328 G HA3 0.462 4.416 3.960 -0.010 0.000 0.308 328 G C -0.487 174.441 174.900 0.047 0.000 1.587 328 G CA -0.337 44.765 45.100 0.003 0.000 0.978 328 G HN 0.949 nan 8.290 nan 0.000 0.685 329 I N 1.317 121.901 120.570 0.024 0.000 2.668 329 I HA 0.303 4.466 4.170 -0.010 0.000 0.285 329 I C 1.088 177.234 176.117 0.049 0.000 1.168 329 I CA 0.500 61.832 61.300 0.054 0.000 1.424 329 I CB 0.336 38.332 38.000 -0.007 0.000 1.377 329 I HN 0.691 nan 8.210 nan 0.000 0.560 330 R N 7.138 127.720 120.500 0.138 0.000 2.739 330 R HA 0.646 4.980 4.340 -0.010 0.000 0.271 330 R C -3.128 173.218 176.300 0.077 0.000 1.010 330 R CA -1.888 54.228 56.100 0.028 0.000 0.897 330 R CB 1.470 31.697 30.300 -0.123 0.000 1.236 330 R HN 0.122 nan 8.270 nan 0.000 0.466 331 P HA 0.025 nan 4.420 nan 0.000 0.272 331 P C 0.294 177.582 177.300 -0.020 0.000 1.240 331 P CA -0.570 62.556 63.100 0.045 0.000 0.791 331 P CB 0.894 32.621 31.700 0.045 0.000 0.978 332 V N 0.224 120.156 119.914 0.031 0.000 2.326 332 V HA 0.037 4.151 4.120 -0.010 0.000 0.237 332 V C 0.893 176.986 176.094 -0.001 0.000 1.044 332 V CA 1.417 63.708 62.300 -0.016 0.000 1.035 332 V CB -0.670 31.202 31.823 0.083 0.000 0.675 332 V HN 0.555 nan 8.190 nan 0.000 0.470 333 N N 1.317 120.031 118.700 0.024 0.000 2.443 333 N HA 0.395 5.128 4.740 -0.010 0.000 0.269 333 N C -1.346 174.181 175.510 0.028 0.000 0.985 333 N CA -0.319 52.736 53.050 0.008 0.000 0.921 333 N CB 2.453 40.937 38.487 -0.006 0.000 1.195 333 N HN 0.120 nan 8.380 nan 0.000 0.492 334 L N 3.142 124.388 121.223 0.039 0.000 2.255 334 L HA 0.462 4.796 4.340 -0.010 0.000 0.289 334 L C -0.315 176.589 176.870 0.057 0.000 1.046 334 L CA -0.065 54.818 54.840 0.072 0.000 0.816 334 L CB 0.596 42.721 42.059 0.110 0.000 1.197 334 L HN 0.518 nan 8.230 nan 0.000 0.427 335 M N 5.511 125.144 119.600 0.054 0.000 2.243 335 M HA 0.406 4.880 4.480 -0.010 0.000 0.324 335 M C -1.476 174.858 176.300 0.058 0.000 1.031 335 M CA -0.944 54.378 55.300 0.037 0.000 0.949 335 M CB 1.497 34.112 32.600 0.024 0.000 1.615 335 M HN 0.601 nan 8.290 nan 0.000 0.430 336 L N 6.270 127.524 121.223 0.051 0.000 2.313 336 L HA 0.384 4.718 4.340 -0.010 0.000 0.282 336 L C -0.756 176.147 176.870 0.056 0.000 1.092 336 L CA 0.021 54.892 54.840 0.052 0.000 0.831 336 L CB 0.773 42.853 42.059 0.034 0.000 1.159 336 L HN 0.692 nan 8.230 nan 0.000 0.442 337 M N 7.695 127.340 119.600 0.076 0.000 2.200 337 M HA 0.311 4.785 4.480 -0.010 0.000 0.355 337 M C -2.089 174.251 176.300 0.065 0.000 1.283 337 M CA -2.252 53.098 55.300 0.084 0.000 1.124 337 M CB 0.051 32.729 32.600 0.131 0.000 1.625 337 M HN 0.431 nan 8.290 nan 0.000 0.463 338 P HA 0.269 nan 4.420 nan 0.000 0.274 338 P C 0.037 177.364 177.300 0.045 0.000 1.231 338 P CA -0.152 62.977 63.100 0.050 0.000 0.790 338 P CB 0.891 32.622 31.700 0.052 0.000 0.951 339 G N 0.990 109.810 108.800 0.034 0.000 2.849 339 G HA2 0.202 4.155 3.960 -0.010 0.000 0.174 339 G HA3 0.202 4.155 3.960 -0.010 0.000 0.174 339 G C 0.260 175.175 174.900 0.025 0.000 1.370 339 G CA -0.285 44.831 45.100 0.026 0.000 1.040 339 G HN 0.507 nan 8.290 nan 0.000 0.582 340 E N -0.563 119.647 120.200 0.016 0.000 2.511 340 E HA 0.114 4.458 4.350 -0.010 0.000 0.209 340 E C -0.072 176.535 176.600 0.011 0.000 0.986 340 E CA -0.150 56.260 56.400 0.015 0.000 0.974 340 E CB 0.617 30.324 29.700 0.011 0.000 1.030 340 E HN 0.024 nan 8.360 nan 0.000 0.490 341 K N 1.936 122.340 120.400 0.006 0.000 2.172 341 K HA 0.214 4.528 4.320 -0.010 0.000 0.276 341 K C 0.310 176.919 176.600 0.014 0.000 1.013 341 K CA -0.206 56.080 56.287 -0.002 0.000 0.913 341 K CB 1.582 34.068 32.500 -0.024 0.000 1.055 341 K HN 0.026 nan 8.250 nan 0.000 0.461 342 S N 1.464 117.176 115.700 0.019 0.000 2.617 342 S HA 0.125 4.589 4.470 -0.010 0.000 0.259 342 S C 1.312 175.952 174.600 0.066 0.000 1.301 342 S CA -0.519 57.714 58.200 0.055 0.000 0.984 342 S CB 0.217 63.449 63.200 0.052 0.000 0.954 342 S HN 0.561 nan 8.310 nan 0.000 0.572 343 F N 1.388 121.326 119.950 -0.020 0.000 2.091 343 F HA -0.115 4.406 4.527 -0.010 0.000 0.299 343 F C 2.535 178.309 175.800 -0.043 0.000 1.103 343 F CA 2.404 60.387 58.000 -0.029 0.000 1.228 343 F CB -0.479 38.502 39.000 -0.031 0.000 0.984 343 F HN 0.809 nan 8.300 nan 0.000 0.477 344 E N 0.674 120.950 120.200 0.127 0.000 2.118 344 E HA -0.231 4.113 4.350 -0.010 0.000 0.195 344 E C 1.971 178.525 176.600 -0.077 0.000 0.992 344 E CA 1.978 58.391 56.400 0.021 0.000 0.804 344 E CB -0.356 29.375 29.700 0.051 0.000 0.741 344 E HN 0.615 nan 8.360 nan 0.000 0.458 345 E N -0.189 119.973 120.200 -0.063 0.000 2.072 345 E HA -0.128 4.216 4.350 -0.010 0.000 0.191 345 E C 2.234 178.760 176.600 -0.123 0.000 0.985 345 E CA 1.068 57.423 56.400 -0.075 0.000 0.801 345 E CB -0.156 29.518 29.700 -0.043 0.000 0.750 345 E HN 0.299 nan 8.360 nan 0.000 0.452 346 L N 0.731 121.847 121.223 -0.177 0.000 2.042 346 L HA -0.222 4.112 4.340 -0.010 0.000 0.210 346 L C 2.506 179.202 176.870 -0.291 0.000 1.076 346 L CA 0.906 55.605 54.840 -0.235 0.000 0.749 346 L CB -0.465 41.416 42.059 -0.298 0.000 0.893 346 L HN 0.206 nan 8.230 nan 0.000 0.432 347 L N -0.364 120.630 121.223 -0.382 0.000 1.989 347 L HA -0.262 4.071 4.340 -0.010 0.000 0.211 347 L C 2.743 179.493 176.870 -0.200 0.000 1.071 347 L CA 1.327 55.977 54.840 -0.317 0.000 0.749 347 L CB -0.373 41.519 42.059 -0.277 0.000 0.890 347 L HN 0.160 nan 8.230 nan 0.000 0.431 348 K N -0.102 120.206 120.400 -0.154 0.000 2.026 348 K HA -0.153 4.161 4.320 -0.010 0.000 0.208 348 K C 2.063 178.602 176.600 -0.102 0.000 1.048 348 K CA 1.227 57.449 56.287 -0.108 0.000 0.929 348 K CB -0.294 32.158 32.500 -0.080 0.000 0.713 348 K HN 0.221 nan 8.250 nan 0.000 0.439 349 E N -0.030 120.107 120.200 -0.105 0.000 2.077 349 E HA -0.210 4.134 4.350 -0.010 0.000 0.193 349 E C 2.024 178.569 176.600 -0.093 0.000 0.989 349 E CA 1.152 57.499 56.400 -0.087 0.000 0.800 349 E CB -0.224 29.426 29.700 -0.082 0.000 0.746 349 E HN 0.362 nan 8.360 nan 0.000 0.452 350 M N 0.402 119.929 119.600 -0.122 0.000 2.117 350 M HA -0.251 4.222 4.480 -0.010 0.000 0.262 350 M C 1.152 177.379 176.300 -0.122 0.000 1.065 350 M CA 2.438 57.665 55.300 -0.122 0.000 1.114 350 M CB 0.046 32.551 32.600 -0.158 0.000 1.361 350 M HN 0.056 nan 8.290 nan 0.000 0.408 351 D N -0.370 119.946 120.400 -0.140 0.000 3.177 351 D HA -0.298 4.336 4.640 -0.010 0.000 0.179 351 D C 0.379 176.572 176.300 -0.179 0.000 1.613 351 D CA 2.198 56.120 54.000 -0.131 0.000 2.105 351 D CB -0.367 40.383 40.800 -0.083 0.000 1.351 351 D HN 0.556 nan 8.370 nan 0.000 0.417 352 R N -0.219 120.162 120.500 -0.198 0.000 2.510 352 R HA 0.601 4.935 4.340 -0.010 0.000 0.287 352 R C -0.294 175.787 176.300 -0.365 0.000 1.084 352 R CA 0.043 55.956 56.100 -0.310 0.000 0.934 352 R CB 1.359 31.585 30.300 -0.124 0.000 1.201 352 R HN 0.399 nan 8.270 nan 0.000 0.431 353 G N 1.268 109.604 108.800 -0.773 0.000 2.333 353 G HA2 0.191 4.144 3.960 -0.010 0.000 0.288 353 G HA3 0.191 4.144 3.960 -0.010 0.000 0.288 353 G C -1.893 172.674 174.900 -0.556 0.000 1.286 353 G CA -0.560 44.252 45.100 -0.482 0.000 0.865 353 G HN 0.373 nan 8.290 nan 0.000 0.506 354 V N 0.016 119.832 119.914 -0.164 0.000 2.483 354 V HA 0.639 4.752 4.120 -0.010 0.000 0.295 354 V C 0.134 176.228 176.094 0.001 0.000 1.035 354 V CA -0.707 61.566 62.300 -0.045 0.000 0.896 354 V CB 1.518 33.361 31.823 0.034 0.000 0.986 354 V HN 0.680 nan 8.190 nan 0.000 0.447 355 V N 6.051 126.010 119.914 0.075 0.000 2.394 355 V HA 0.471 4.584 4.120 -0.010 0.000 0.282 355 V C -0.163 176.064 176.094 0.221 0.000 1.031 355 V CA -0.309 62.090 62.300 0.164 0.000 0.881 355 V CB 1.516 33.488 31.823 0.249 0.000 0.982 355 V HN 0.659 nan 8.190 nan 0.000 0.451 356 I N 4.579 125.263 120.570 0.190 0.000 2.362 356 I HA 0.294 4.458 4.170 -0.010 0.000 0.289 356 I C 1.259 177.496 176.117 0.200 0.000 0.994 356 I CA -0.041 61.365 61.300 0.177 0.000 1.158 356 I CB 2.151 40.233 38.000 0.136 0.000 1.315 356 I HN 0.820 nan 8.210 nan 0.000 0.451 357 T N 1.166 115.850 114.554 0.217 0.000 3.023 357 T HA 0.308 4.651 4.350 -0.010 0.000 0.249 357 T C 0.495 175.296 174.700 0.168 0.000 1.050 357 T CA 0.106 62.336 62.100 0.217 0.000 1.088 357 T CB 0.337 69.379 68.868 0.290 0.000 0.946 357 T HN 0.386 nan 8.240 nan 0.000 0.480 358 E N 1.273 121.561 120.200 0.147 0.000 2.366 358 E HA 0.560 4.904 4.350 -0.010 0.000 0.278 358 E C -1.198 175.472 176.600 0.115 0.000 0.923 358 E CA -0.819 55.657 56.400 0.127 0.000 0.761 358 E CB 2.833 32.613 29.700 0.134 0.000 1.231 358 E HN 0.268 nan 8.360 nan 0.000 0.443 359 V N -1.256 118.718 119.914 0.100 0.000 2.864 359 V HA 0.821 4.934 4.120 -0.010 0.000 0.314 359 V C -0.436 175.723 176.094 0.108 0.000 1.073 359 V CA -0.820 61.543 62.300 0.104 0.000 0.956 359 V CB 2.062 33.924 31.823 0.064 0.000 1.023 359 V HN 0.580 nan 8.190 nan 0.000 0.435 360 E N 1.043 121.331 120.200 0.147 0.000 2.340 360 E HA 0.734 5.077 4.350 -0.010 0.000 0.273 360 E C 0.231 176.941 176.600 0.183 0.000 0.891 360 E CA -0.035 56.445 56.400 0.133 0.000 0.757 360 E CB 1.828 31.592 29.700 0.108 0.000 1.231 360 E HN 1.650 nan 8.360 nan 0.000 0.439 361 G N 2.265 111.145 108.800 0.135 0.000 2.203 361 G HA2 -0.240 3.714 3.960 -0.010 0.000 0.231 361 G HA3 -0.240 3.714 3.960 -0.010 0.000 0.231 361 G C 0.758 175.747 174.900 0.149 0.000 1.058 361 G CA 0.154 45.352 45.100 0.163 0.000 0.781 361 G HN 0.352 nan 8.290 nan 0.000 0.496 362 M N -0.491 119.175 119.600 0.109 0.000 2.117 362 M HA -0.068 4.406 4.480 -0.010 0.000 0.262 362 M C 2.008 178.361 176.300 0.089 0.000 1.065 362 M CA 2.000 57.347 55.300 0.079 0.000 1.114 362 M CB -1.118 31.505 32.600 0.038 0.000 1.361 362 M HN 0.593 nan 8.290 nan 0.000 0.408 363 H N 0.005 119.084 119.070 0.015 0.000 2.290 363 H HA -0.120 4.430 4.556 -0.010 0.000 0.298 363 H C 1.788 177.130 175.328 0.023 0.000 1.087 363 H CA 2.195 58.246 56.048 0.006 0.000 1.291 363 H CB 0.331 30.090 29.762 -0.006 0.000 1.369 363 H HN 0.344 nan 8.280 nan 0.000 0.492 364 A N -0.319 122.565 122.820 0.108 0.000 2.021 364 A HA 0.060 4.374 4.320 -0.010 0.000 0.216 364 A C 2.506 180.120 177.584 0.049 0.000 1.163 364 A CA 1.073 53.145 52.037 0.059 0.000 0.676 364 A CB -0.463 18.609 19.000 0.121 0.000 0.818 364 A HN 0.525 nan 8.150 nan 0.000 0.453 365 G N -1.477 107.374 108.800 0.085 0.000 3.020 365 G HA2 0.442 4.396 3.960 -0.010 0.000 0.217 365 G HA3 0.442 4.396 3.960 -0.010 0.000 0.217 365 G C 0.394 175.368 174.900 0.124 0.000 1.144 365 G CA 0.748 45.915 45.100 0.110 0.000 0.760 365 G HN 0.775 nan 8.290 nan 0.000 0.548 366 A N 0.756 123.626 122.820 0.082 0.000 2.291 366 A HA 0.603 4.917 4.320 -0.010 0.000 0.311 366 A C -0.825 176.784 177.584 0.042 0.000 1.224 366 A CA -0.694 51.401 52.037 0.096 0.000 0.821 366 A CB 0.740 19.766 19.000 0.044 0.000 1.172 366 A HN 0.066 nan 8.150 nan 0.000 0.494 367 N N 2.310 121.052 118.700 0.069 0.000 2.546 367 N HA 0.170 4.904 4.740 -0.010 0.000 0.238 367 N C 0.345 175.880 175.510 0.040 0.000 0.984 367 N CA -0.145 52.923 53.050 0.030 0.000 0.935 367 N CB 1.274 39.778 38.487 0.027 0.000 1.122 367 N HN 0.410 nan 8.380 nan 0.000 0.510 368 S N 2.999 118.700 115.700 0.002 0.000 2.515 368 S HA 0.072 4.536 4.470 -0.010 0.000 0.231 368 S C 1.825 176.429 174.600 0.006 0.000 0.987 368 S CA 0.248 58.447 58.200 -0.001 0.000 0.936 368 S CB 0.132 63.304 63.200 -0.046 0.000 0.766 368 S HN 0.622 nan 8.310 nan 0.000 0.528 369 I N 1.522 122.092 120.570 -0.000 0.000 2.333 369 I HA -0.102 4.061 4.170 -0.010 0.000 0.246 369 I C 2.458 178.589 176.117 0.023 0.000 1.106 369 I CA 1.220 62.519 61.300 -0.002 0.000 1.411 369 I CB -0.300 37.691 38.000 -0.014 0.000 1.082 369 I HN 0.314 nan 8.210 nan 0.000 0.420 370 S N -0.104 115.617 115.700 0.034 0.000 2.470 370 S HA 0.235 4.699 4.470 -0.010 0.000 0.222 370 S C 1.796 176.447 174.600 0.086 0.000 1.024 370 S CA 0.484 58.712 58.200 0.047 0.000 0.931 370 S CB 0.551 63.770 63.200 0.033 0.000 0.791 370 S HN 0.565 nan 8.310 nan 0.000 0.513 371 G N 0.954 109.825 108.800 0.118 0.000 2.217 371 G HA2 -0.203 3.751 3.960 -0.010 0.000 0.246 371 G HA3 -0.203 3.751 3.960 -0.010 0.000 0.246 371 G C -0.171 174.869 174.900 0.233 0.000 0.990 371 G CA 0.077 45.302 45.100 0.208 0.000 0.627 371 G HN 0.491 nan 8.290 nan 0.000 0.522 372 E N 0.361 120.637 120.200 0.126 0.000 2.373 372 E HA 0.551 4.895 4.350 -0.010 0.000 0.267 372 E C 0.120 176.805 176.600 0.142 0.000 1.032 372 E CA 0.084 56.516 56.400 0.053 0.000 0.889 372 E CB 0.631 30.326 29.700 -0.008 0.000 0.984 372 E HN 0.674 nan 8.360 nan 0.000 0.425 373 F N -1.265 118.723 119.950 0.063 0.000 2.599 373 F HA 0.639 5.160 4.527 -0.010 0.000 0.311 373 F C -0.534 175.286 175.800 0.033 0.000 1.076 373 F CA -1.132 56.900 58.000 0.053 0.000 0.937 373 F CB 1.829 40.879 39.000 0.083 0.000 1.282 373 F HN 0.149 nan 8.300 nan 0.000 0.460 374 S N 3.472 119.290 115.700 0.197 0.000 2.706 374 S HA 0.750 5.214 4.470 -0.010 0.000 0.270 374 S C -1.800 172.866 174.600 0.110 0.000 1.163 374 S CA -0.444 57.806 58.200 0.084 0.000 1.042 374 S CB 0.423 63.607 63.200 -0.027 0.000 1.079 374 S HN 0.786 nan 8.310 nan 0.000 0.474 375 L N 4.402 125.702 121.223 0.129 0.000 2.431 375 L HA 0.627 4.961 4.340 -0.010 0.000 0.266 375 L C -0.858 176.045 176.870 0.055 0.000 0.978 375 L CA -0.812 54.113 54.840 0.142 0.000 0.822 375 L CB 1.701 43.887 42.059 0.211 0.000 1.310 375 L HN 0.539 nan 8.230 nan 0.000 0.409 376 F N 1.799 121.807 119.950 0.097 0.000 2.553 376 F HA 0.480 5.001 4.527 -0.010 0.000 0.356 376 F C 0.825 176.673 175.800 0.079 0.000 1.142 376 F CA 0.349 58.397 58.000 0.079 0.000 1.322 376 F CB 0.750 39.787 39.000 0.061 0.000 1.126 376 F HN 0.514 nan 8.300 nan 0.000 0.599 377 A N 2.731 125.702 122.820 0.251 0.000 2.594 377 A HA 0.774 5.088 4.320 -0.010 0.000 0.291 377 A C -1.226 176.435 177.584 0.128 0.000 1.105 377 A CA -1.060 51.077 52.037 0.167 0.000 0.694 377 A CB 1.643 20.726 19.000 0.139 0.000 1.291 377 A HN 0.690 nan 8.150 nan 0.000 0.410 378 K N -0.248 120.211 120.400 0.098 0.000 2.318 378 K HA 0.754 5.068 4.320 -0.010 0.000 0.249 378 K C 0.041 176.658 176.600 0.029 0.000 0.942 378 K CA -0.077 56.235 56.287 0.041 0.000 0.808 378 K CB 2.471 34.999 32.500 0.047 0.000 1.189 378 K HN 1.287 nan 8.250 nan 0.000 0.428 379 G N 0.812 109.553 108.800 -0.099 0.000 2.435 379 G HA2 0.359 4.313 3.960 -0.010 0.000 0.296 379 G HA3 0.359 4.313 3.960 -0.010 0.000 0.296 379 G C -2.146 172.492 174.900 -0.436 0.000 1.240 379 G CA -0.527 44.530 45.100 -0.072 0.000 0.872 379 G HN 0.389 nan 8.290 nan 0.000 0.480 380 Y N -1.291 119.054 120.300 0.075 0.000 2.588 380 Y HA 0.627 5.171 4.550 -0.011 0.000 0.343 380 Y C -0.663 175.255 175.900 0.030 0.000 1.065 380 Y CA -1.028 57.103 58.100 0.053 0.000 1.038 380 Y CB 2.134 40.615 38.460 0.035 0.000 1.297 380 Y HN 0.690 nan 8.280 nan 0.000 0.467 381 W N 3.371 124.590 121.300 -0.136 0.000 2.417 381 W HA 0.706 5.360 4.660 -0.011 0.000 0.317 381 W C -1.808 174.607 176.519 -0.173 0.000 1.121 381 W CA -0.784 56.400 57.345 -0.268 0.000 1.208 381 W CB 1.426 30.532 29.460 -0.590 0.000 1.253 381 W HN 0.289 nan 8.180 nan 0.000 0.533 382 V N 5.843 125.160 119.914 -0.994 0.000 2.495 382 V HA 0.299 4.413 4.120 -0.010 0.000 0.298 382 V C -0.490 175.069 176.094 -0.891 0.000 1.031 382 V CA -0.633 61.254 62.300 -0.689 0.000 0.871 382 V CB 1.741 33.284 31.823 -0.468 0.000 0.988 382 V HN 0.542 nan 8.190 nan 0.000 0.432 383 E N 3.832 123.787 120.200 -0.408 0.000 2.293 383 E HA 0.504 4.848 4.350 -0.010 0.000 0.270 383 E C -0.577 175.963 176.600 -0.099 0.000 0.879 383 E CA -1.061 55.225 56.400 -0.190 0.000 0.756 383 E CB 1.400 31.137 29.700 0.062 0.000 1.208 383 E HN 0.506 nan 8.360 nan 0.000 0.428 384 N N 1.140 119.797 118.700 -0.072 0.000 2.721 384 N HA -0.236 4.498 4.740 -0.010 0.000 0.249 384 N C 0.698 176.166 175.510 -0.071 0.000 1.072 384 N CA 1.432 54.452 53.050 -0.050 0.000 0.710 384 N CB -1.161 37.317 38.487 -0.016 0.000 0.993 384 N HN 1.137 nan 8.380 nan 0.000 0.547 385 G N -0.837 107.896 108.800 -0.111 0.000 2.148 385 G HA2 -0.306 3.647 3.960 -0.010 0.000 0.254 385 G HA3 -0.306 3.647 3.960 -0.010 0.000 0.254 385 G C -0.240 174.596 174.900 -0.106 0.000 0.981 385 G CA 0.799 45.830 45.100 -0.114 0.000 0.670 385 G HN 0.590 nan 8.290 nan 0.000 0.528 386 E N -0.896 119.241 120.200 -0.106 0.000 2.314 386 E HA 0.534 4.877 4.350 -0.010 0.000 0.272 386 E C 0.094 176.638 176.600 -0.093 0.000 0.884 386 E CA -1.116 55.237 56.400 -0.078 0.000 0.753 386 E CB 1.802 31.477 29.700 -0.042 0.000 1.213 386 E HN 0.237 nan 8.360 nan 0.000 0.432 387 I N 2.504 123.031 120.570 -0.073 0.000 2.668 387 I HA -0.072 4.092 4.170 -0.010 0.000 0.285 387 I C 1.039 177.159 176.117 0.005 0.000 1.168 387 I CA 0.471 61.738 61.300 -0.054 0.000 1.424 387 I CB 0.786 38.733 38.000 -0.088 0.000 1.377 387 I HN 0.727 nan 8.210 nan 0.000 0.560 388 A N 5.974 128.804 122.820 0.017 0.000 1.901 388 A HA 0.121 4.435 4.320 -0.010 0.000 0.210 388 A C 0.353 178.069 177.584 0.220 0.000 1.208 388 A CA 1.012 53.117 52.037 0.113 0.000 0.644 388 A CB -0.120 18.991 19.000 0.185 0.000 0.863 388 A HN 0.899 nan 8.150 nan 0.000 0.454 389 H N -4.362 114.863 119.070 0.260 0.000 3.060 389 H HA 0.552 5.101 4.556 -0.010 0.000 0.330 389 H C -0.061 175.410 175.328 0.239 0.000 1.305 389 H CA -0.674 55.510 56.048 0.226 0.000 1.209 389 H CB 0.184 30.035 29.762 0.148 0.000 1.913 389 H HN 0.338 nan 8.280 nan 0.000 0.534 390 G N 0.145 109.117 108.800 0.286 0.000 2.594 390 G HA2 0.439 4.393 3.960 -0.010 0.000 0.243 390 G HA3 0.439 4.393 3.960 -0.010 0.000 0.243 390 G C -0.852 174.093 174.900 0.075 0.000 1.229 390 G CA -0.396 44.663 45.100 -0.068 0.000 0.843 390 G HN 0.531 nan 8.290 nan 0.000 0.578 391 V N 1.822 121.693 119.914 -0.072 0.000 2.378 391 V HA 0.239 4.353 4.120 -0.010 0.000 0.288 391 V C 0.133 176.222 176.094 -0.009 0.000 1.016 391 V CA -0.696 61.620 62.300 0.026 0.000 0.840 391 V CB 1.313 33.157 31.823 0.035 0.000 0.994 391 V HN 0.773 nan 8.190 nan 0.000 0.431 392 E N 3.299 123.508 120.200 0.015 0.000 2.354 392 E HA 0.171 4.515 4.350 -0.010 0.000 0.269 392 E C -0.474 176.149 176.600 0.039 0.000 1.036 392 E CA -0.199 56.211 56.400 0.018 0.000 0.876 392 E CB 0.516 30.224 29.700 0.013 0.000 1.009 392 E HN 0.683 nan 8.360 nan 0.000 0.416 393 D N 1.303 121.741 120.400 0.064 0.000 2.737 393 D HA -0.185 4.448 4.640 -0.010 0.000 0.238 393 D C -0.370 175.986 176.300 0.094 0.000 1.157 393 D CA 0.942 55.001 54.000 0.099 0.000 0.694 393 D CB -1.582 39.263 40.800 0.076 0.000 1.021 393 D HN 0.388 nan 8.370 nan 0.000 0.420 394 I N -3.522 117.108 120.570 0.100 0.000 2.603 394 I HA 0.632 4.796 4.170 -0.010 0.000 0.300 394 I C 0.135 176.290 176.117 0.063 0.000 1.017 394 I CA -0.626 60.718 61.300 0.074 0.000 1.098 394 I CB 2.441 40.480 38.000 0.065 0.000 1.279 394 I HN -0.231 nan 8.210 nan 0.000 0.437 395 T N 5.948 120.502 114.554 0.001 0.000 2.829 395 T HA 0.660 5.004 4.350 -0.010 0.000 0.280 395 T C -0.224 174.496 174.700 0.032 0.000 0.999 395 T CA -0.467 61.595 62.100 -0.063 0.000 0.983 395 T CB 1.493 70.233 68.868 -0.213 0.000 0.968 395 T HN 0.622 nan 8.240 nan 0.000 0.446 396 I N 0.526 121.153 120.570 0.094 0.000 2.562 396 I HA 0.906 5.070 4.170 -0.010 0.000 0.301 396 I C -0.110 176.122 176.117 0.192 0.000 1.003 396 I CA -0.768 60.638 61.300 0.176 0.000 1.127 396 I CB 2.064 40.227 38.000 0.272 0.000 1.304 396 I HN 0.654 nan 8.210 nan 0.000 0.446 397 S N 2.834 118.568 115.700 0.058 0.000 2.579 397 S HA 1.026 5.490 4.470 -0.010 0.000 0.272 397 S C -0.455 173.799 174.600 -0.577 0.000 1.141 397 S CA -0.125 57.903 58.200 -0.286 0.000 0.843 397 S CB 1.800 64.882 63.200 -0.197 0.000 1.122 397 S HN 1.549 nan 8.310 nan 0.000 0.468 398 G N 1.113 109.205 108.800 -1.180 0.000 2.336 398 G HA2 0.284 4.238 3.960 -0.010 0.000 0.286 398 G HA3 0.284 4.238 3.960 -0.010 0.000 0.286 398 G C -2.146 172.303 174.900 -0.753 0.000 1.269 398 G CA -0.753 43.894 45.100 -0.755 0.000 0.873 398 G HN 0.836 nan 8.290 nan 0.000 0.494 399 N N -0.253 118.308 118.700 -0.232 0.000 2.372 399 N HA 0.343 5.076 4.740 -0.010 0.000 0.285 399 N C 0.575 176.273 175.510 0.313 0.000 1.008 399 N CA -0.674 52.407 53.050 0.052 0.000 0.880 399 N CB 1.849 40.364 38.487 0.047 0.000 1.239 399 N HN 0.344 nan 8.380 nan 0.000 0.484 400 F N 3.922 124.106 119.950 0.390 0.000 2.154 400 F HA -0.146 4.375 4.527 -0.010 0.000 0.301 400 F C 1.766 177.667 175.800 0.169 0.000 1.087 400 F CA 1.475 59.664 58.000 0.316 0.000 1.274 400 F CB 0.152 39.298 39.000 0.242 0.000 1.009 400 F HN 0.572 nan 8.300 nan 0.000 0.485 401 L N -0.640 120.678 121.223 0.158 0.000 2.056 401 L HA -0.196 4.138 4.340 -0.010 0.000 0.207 401 L C 2.162 179.012 176.870 -0.035 0.000 1.078 401 L CA 1.312 56.184 54.840 0.052 0.000 0.749 401 L CB -0.856 41.292 42.059 0.148 0.000 0.901 401 L HN 0.050 nan 8.230 nan 0.000 0.433 402 D N 0.322 120.724 120.400 0.004 0.000 2.117 402 D HA -0.186 4.448 4.640 -0.010 0.000 0.197 402 D C 2.239 178.510 176.300 -0.049 0.000 0.987 402 D CA 1.015 55.007 54.000 -0.014 0.000 0.829 402 D CB -0.094 40.709 40.800 0.004 0.000 0.961 402 D HN 0.226 nan 8.370 nan 0.000 0.460 403 L N 0.719 121.907 121.223 -0.058 0.000 1.990 403 L HA -0.219 4.114 4.340 -0.010 0.000 0.213 403 L C 2.427 179.167 176.870 -0.217 0.000 1.072 403 L CA 1.227 56.000 54.840 -0.111 0.000 0.755 403 L CB -0.246 41.730 42.059 -0.138 0.000 0.889 403 L HN 0.019 nan 8.230 nan 0.000 0.432 404 L N -0.813 120.197 121.223 -0.355 0.000 2.079 404 L HA -0.228 4.106 4.340 -0.010 0.000 0.210 404 L C 2.843 179.615 176.870 -0.164 0.000 1.081 404 L CA 0.963 55.613 54.840 -0.317 0.000 0.752 404 L CB -0.680 41.160 42.059 -0.365 0.000 0.896 404 L HN 0.285 nan 8.230 nan 0.000 0.433 405 R N 0.607 121.039 120.500 -0.113 0.000 2.120 405 R HA -0.100 4.233 4.340 -0.010 0.000 0.234 405 R C 1.767 178.034 176.300 -0.056 0.000 1.123 405 R CA 1.132 57.194 56.100 -0.064 0.000 0.975 405 R CB -0.290 29.987 30.300 -0.038 0.000 0.866 405 R HN 0.425 nan 8.270 nan 0.000 0.446 406 K N 0.297 120.661 120.400 -0.059 0.000 2.387 406 K HA 0.228 4.542 4.320 -0.010 0.000 0.198 406 K C 0.280 176.853 176.600 -0.045 0.000 1.022 406 K CA -0.116 56.146 56.287 -0.041 0.000 1.128 406 K CB 0.363 32.848 32.500 -0.024 0.000 0.853 406 K HN 0.061 nan 8.250 nan 0.000 0.523 407 I N 2.520 123.051 120.570 -0.066 0.000 2.483 407 I HA -0.092 4.072 4.170 -0.010 0.000 0.291 407 I C 1.409 177.499 176.117 -0.045 0.000 1.112 407 I CA -0.144 61.121 61.300 -0.059 0.000 1.350 407 I CB 0.834 38.788 38.000 -0.077 0.000 1.419 407 I HN -0.055 nan 8.210 nan 0.000 0.523 408 V N 5.436 125.328 119.914 -0.037 0.000 3.307 408 V HA 0.326 4.440 4.120 -0.010 0.000 0.253 408 V C 0.488 176.563 176.094 -0.031 0.000 1.149 408 V CA 0.401 62.682 62.300 -0.032 0.000 1.112 408 V CB -0.117 31.688 31.823 -0.029 0.000 0.777 408 V HN 0.521 nan 8.190 nan 0.000 0.464 409 L N 0.399 121.602 121.223 -0.033 0.000 2.472 409 L HA 0.678 5.011 4.340 -0.010 0.000 0.260 409 L C -1.394 175.460 176.870 -0.027 0.000 0.963 409 L CA -0.622 54.200 54.840 -0.031 0.000 0.829 409 L CB 2.711 44.746 42.059 -0.040 0.000 1.348 409 L HN -0.089 nan 8.230 nan 0.000 0.408 410 V N 1.242 121.147 119.914 -0.015 0.000 2.540 410 V HA 0.658 4.772 4.120 -0.010 0.000 0.302 410 V C 0.581 176.680 176.094 0.008 0.000 1.035 410 V CA -0.495 61.804 62.300 -0.001 0.000 0.873 410 V CB 1.682 33.509 31.823 0.007 0.000 0.992 410 V HN 0.862 nan 8.190 nan 0.000 0.428 411 G N 2.198 111.010 108.800 0.021 0.000 2.563 411 G HA2 0.322 4.276 3.960 -0.010 0.000 0.283 411 G HA3 0.322 4.276 3.960 -0.010 0.000 0.283 411 G C 0.397 175.325 174.900 0.046 0.000 1.309 411 G CA -0.102 45.019 45.100 0.037 0.000 1.022 411 G HN 0.844 nan 8.290 nan 0.000 0.501 412 N N -1.143 117.589 118.700 0.055 0.000 2.200 412 N HA 0.032 4.766 4.740 -0.010 0.000 0.224 412 N C -0.321 175.226 175.510 0.062 0.000 1.179 412 N CA -0.154 52.927 53.050 0.052 0.000 0.877 412 N CB 0.598 39.111 38.487 0.043 0.000 1.072 412 N HN 0.385 nan 8.380 nan 0.000 0.519 413 D N 0.740 121.186 120.400 0.077 0.000 2.767 413 D HA 0.103 4.737 4.640 -0.010 0.000 0.241 413 D C -0.319 176.022 176.300 0.068 0.000 1.187 413 D CA -0.637 53.410 54.000 0.079 0.000 0.999 413 D CB 0.337 41.200 40.800 0.105 0.000 1.042 413 D HN -0.137 nan 8.370 nan 0.000 0.510 414 V N 1.250 121.198 119.914 0.057 0.000 2.572 414 V HA 0.116 4.230 4.120 -0.010 0.000 0.291 414 V C 0.624 176.731 176.094 0.022 0.000 1.039 414 V CA -0.002 62.322 62.300 0.040 0.000 1.055 414 V CB 0.654 32.507 31.823 0.049 0.000 0.969 414 V HN 0.372 nan 8.190 nan 0.000 0.482 415 K N 3.631 124.026 120.400 -0.009 0.000 2.375 415 K HA 0.728 5.042 4.320 -0.010 0.000 0.249 415 K C -1.536 175.014 176.600 -0.085 0.000 0.942 415 K CA -0.651 55.608 56.287 -0.047 0.000 0.806 415 K CB 2.272 34.728 32.500 -0.073 0.000 1.227 415 K HN 0.425 nan 8.250 nan 0.000 0.430 416 V N 2.153 122.002 119.914 -0.108 0.000 2.483 416 V HA 0.394 4.508 4.120 -0.010 0.000 0.295 416 V C -0.001 176.085 176.094 -0.013 0.000 1.035 416 V CA -0.373 61.839 62.300 -0.146 0.000 0.896 416 V CB 1.457 33.120 31.823 -0.268 0.000 0.986 416 V HN 0.906 nan 8.190 nan 0.000 0.447 417 S N 1.908 117.584 115.700 -0.040 0.000 2.841 417 S HA 0.336 4.800 4.470 -0.010 0.000 0.274 417 S C 0.893 175.384 174.600 -0.183 0.000 1.044 417 S CA -0.331 57.851 58.200 -0.030 0.000 0.952 417 S CB 1.544 64.726 63.200 -0.030 0.000 1.331 417 S HN 0.750 nan 8.310 nan 0.000 0.610 418 Q N -0.252 119.360 119.800 -0.314 0.000 2.049 418 Q HA -0.005 4.329 4.340 -0.010 0.000 0.198 418 Q C 0.724 176.248 176.000 -0.793 0.000 0.971 418 Q CA 1.305 56.742 55.803 -0.611 0.000 0.833 418 Q CB -0.129 28.140 28.738 -0.781 0.000 0.896 418 Q HN 0.647 nan 8.270 nan 0.000 0.434 419 H N -1.302 117.689 119.070 -0.131 0.000 3.398 419 H HA 0.205 4.755 4.556 -0.011 0.000 0.260 419 H C 0.169 175.447 175.328 -0.084 0.000 1.189 419 H CA 0.531 56.507 56.048 -0.121 0.000 1.145 419 H CB 0.965 30.646 29.762 -0.136 0.000 1.599 419 H HN 0.169 nan 8.280 nan 0.000 0.615 420 T N -0.463 114.086 114.554 -0.010 0.000 2.907 420 T HA 0.726 5.069 4.350 -0.010 0.000 0.292 420 T C -0.280 174.390 174.700 -0.048 0.000 1.043 420 T CA -0.730 61.369 62.100 -0.002 0.000 1.003 420 T CB 2.513 71.393 68.868 0.021 0.000 1.084 420 T HN 0.050 nan 8.240 nan 0.000 0.483 421 I N 0.953 121.498 120.570 -0.041 0.000 2.607 421 I HA 0.730 4.893 4.170 -0.010 0.000 0.290 421 I C -0.572 175.531 176.117 -0.023 0.000 1.129 421 I CA -1.074 60.181 61.300 -0.075 0.000 1.042 421 I CB 1.988 39.906 38.000 -0.137 0.000 1.242 421 I HN 1.132 nan 8.210 nan 0.000 0.421 422 A N 7.255 130.066 122.820 -0.014 0.000 2.599 422 A HA 0.885 5.199 4.320 -0.010 0.000 0.294 422 A C -3.103 174.497 177.584 0.027 0.000 1.055 422 A CA -1.048 50.999 52.037 0.017 0.000 0.683 422 A CB 2.215 21.233 19.000 0.031 0.000 1.278 422 A HN 0.356 nan 8.150 nan 0.000 0.412 423 P HA 0.503 nan 4.420 nan 0.000 0.301 423 P C -0.161 177.186 177.300 0.078 0.000 1.309 423 P CA -0.320 62.817 63.100 0.061 0.000 0.782 423 P CB 1.026 32.761 31.700 0.059 0.000 1.282 424 S N -0.958 114.812 115.700 0.117 0.000 2.593 424 S HA 0.400 4.864 4.470 -0.010 0.000 0.269 424 S C 0.310 174.953 174.600 0.072 0.000 1.334 424 S CA -0.378 57.906 58.200 0.140 0.000 1.015 424 S CB 0.099 63.469 63.200 0.283 0.000 0.912 424 S HN 0.459 nan 8.310 nan 0.000 0.541 425 V N 0.177 120.119 119.914 0.047 0.000 3.007 425 V HA 0.750 4.864 4.120 -0.010 0.000 0.311 425 V C -1.071 175.013 176.094 -0.016 0.000 1.120 425 V CA -1.205 61.098 62.300 0.005 0.000 0.980 425 V CB 1.667 33.487 31.823 -0.005 0.000 1.033 425 V HN 0.622 nan 8.190 nan 0.000 0.429 426 L N 3.782 124.982 121.223 -0.038 0.000 2.265 426 L HA 0.726 5.060 4.340 -0.010 0.000 0.289 426 L C -0.416 176.436 176.870 -0.030 0.000 1.033 426 L CA -0.028 54.784 54.840 -0.046 0.000 0.814 426 L CB 1.239 43.257 42.059 -0.067 0.000 1.203 426 L HN 0.661 nan 8.230 nan 0.000 0.423 427 V N 5.433 125.339 119.914 -0.014 0.000 2.370 427 V HA 0.243 4.357 4.120 -0.010 0.000 0.279 427 V C 1.169 177.266 176.094 0.004 0.000 1.029 427 V CA -0.500 61.797 62.300 -0.005 0.000 0.870 427 V CB 1.149 32.981 31.823 0.016 0.000 0.984 427 V HN 0.890 nan 8.190 nan 0.000 0.451 428 E N 4.555 124.752 120.200 -0.004 0.000 2.086 428 E HA -0.194 4.150 4.350 -0.010 0.000 0.205 428 E C 0.417 177.028 176.600 0.018 0.000 1.027 428 E CA 2.097 58.497 56.400 -0.000 0.000 0.830 428 E CB 0.162 29.858 29.700 -0.007 0.000 0.751 428 E HN 0.505 nan 8.360 nan 0.000 0.456 429 V N -0.811 119.120 119.914 0.028 0.000 3.000 429 V HA 0.492 4.605 4.120 -0.010 0.000 0.300 429 V C -2.005 174.126 176.094 0.061 0.000 1.251 429 V CA -0.913 61.415 62.300 0.047 0.000 0.972 429 V CB 1.685 33.520 31.823 0.021 0.000 1.065 429 V HN 0.176 nan 8.190 nan 0.000 0.431 430 L N 3.282 124.564 121.223 0.097 0.000 2.393 430 L HA 0.724 5.058 4.340 -0.010 0.000 0.260 430 L C -0.999 175.937 176.870 0.110 0.000 1.002 430 L CA -0.139 54.766 54.840 0.109 0.000 0.818 430 L CB 2.307 44.461 42.059 0.157 0.000 1.369 430 L HN 0.722 nan 8.230 nan 0.000 0.412 431 D N 1.530 121.972 120.400 0.070 0.000 2.343 431 D HA 0.424 5.058 4.640 -0.010 0.000 0.255 431 D C -0.699 175.665 176.300 0.107 0.000 1.187 431 D CA 0.392 54.425 54.000 0.056 0.000 0.875 431 D CB 0.973 41.767 40.800 -0.010 0.000 1.136 431 D HN 0.162 nan 8.370 nan 0.000 0.469 432 V N 1.679 121.689 119.914 0.160 0.000 2.555 432 V HA 0.793 4.907 4.120 -0.010 0.000 0.302 432 V C 0.337 176.511 176.094 0.135 0.000 1.038 432 V CA -0.808 61.600 62.300 0.181 0.000 0.887 432 V CB 1.578 33.580 31.823 0.298 0.000 0.991 432 V HN 0.670 nan 8.190 nan 0.000 0.434 433 A N 0.000 122.867 122.820 0.078 0.000 2.254 433 A HA 0.000 4.314 4.320 -0.010 0.000 0.244 433 A CA 0.000 52.065 52.037 0.047 0.000 0.836 433 A CB 0.000 19.000 19.000 0.000 0.000 0.831 433 A HN 0.000 nan 8.150 nan 0.000 0.486