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 1va6_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIPDVSQALA WLEKHPQALK GIQRGLERET LRVNADGTLA TTGHPEALGS DATA SEQUENCE ALTHKWITTD FAEALLEFIT PVDGDIEHML TFMRDLHRYT ARNMGDERMW DATA SEQUENCE PLSMPSYIAE GQDIELAQYG TSNTGRFKTL YREGLKNRYG ALMQTISGVH DATA SEQUENCE YNFSLPMAFW QAKSGXXXXA DAKEKISAGY FRVIRNYYRF GWVIPYLFGA DATA SEQUENCE SPAISSSFLX XXXTSLPFEK TESGMYYLPY ATSLRLSDLG YTNKSQSNLG DATA SEQUENCE ITFNDLYEYV AGLKQAIKTP SEEYAKIGIE KDGKRLQINS NVLQIENELY DATA SEQUENCE APIRPKRVTR SGESPSDALL RGGIEYIEVR SLDINPFSPI GVDEQQVRFL DATA SEQUENCE DLFMVWCALA DAPEMSSSEL AcTRVNWNRV ILEGRKPGLT LGIGcETAQF DATA SEQUENCE PLPQVGKDLF RDLKRVAQTL DSINGGEAYQ KVCDELVACF DNPDLTFSAR DATA SEQUENCE ILRSMIDTXX XXTGKAFAEA YRNLLREEPL EILREEDFVA EREASERRQQ DATA SEQUENCE EMEAADTEPF AVWLE 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 0.000 176.275 176.300 -0.041 0.000 1.140 1 M CA 0.000 54.982 55.300 -0.530 0.000 0.988 1 M CB 0.000 32.218 32.600 -0.637 0.000 1.302 2 I N 3.802 124.349 120.570 -0.038 0.000 2.352 2 I HA 0.297 4.465 4.170 -0.003 0.000 0.290 2 I C -1.985 174.126 176.117 -0.011 0.000 1.036 2 I CA -1.690 59.570 61.300 -0.067 0.000 1.336 2 I CB -0.030 37.914 38.000 -0.094 0.000 1.407 2 I HN 0.092 nan 8.210 nan 0.000 0.497 3 P HA 0.011 nan 4.420 nan 0.000 0.270 3 P C -0.457 176.850 177.300 0.012 0.000 1.227 3 P CA -0.185 62.920 63.100 0.009 0.000 0.788 3 P CB 0.504 32.189 31.700 -0.025 0.000 0.926 4 D N 0.279 120.683 120.400 0.006 0.000 2.312 4 D HA 0.146 4.784 4.640 -0.003 0.000 0.252 4 D C -0.038 176.243 176.300 -0.032 0.000 1.150 4 D CA -0.072 53.932 54.000 0.007 0.000 0.870 4 D CB 0.386 41.194 40.800 0.014 0.000 1.153 4 D HN -0.044 nan 8.370 nan 0.000 0.457 5 V N 2.850 122.747 119.914 -0.028 0.000 3.111 5 V HA 0.014 4.133 4.120 -0.003 0.000 0.343 5 V C 1.756 177.831 176.094 -0.033 0.000 1.417 5 V CA 0.361 62.606 62.300 -0.092 0.000 1.142 5 V CB -0.201 31.495 31.823 -0.211 0.000 1.114 5 V HN 0.625 nan 8.190 nan 0.000 0.520 6 S N -0.058 115.643 115.700 0.001 0.000 2.382 6 S HA -0.265 4.203 4.470 -0.003 0.000 0.228 6 S C 1.770 176.386 174.600 0.028 0.000 1.027 6 S CA 1.485 59.698 58.200 0.021 0.000 0.991 6 S CB -0.229 62.986 63.200 0.024 0.000 0.823 6 S HN 0.632 nan 8.310 nan 0.000 0.469 7 Q N 1.378 121.187 119.800 0.015 0.000 1.993 7 Q HA -0.025 4.314 4.340 -0.003 0.000 0.202 7 Q C 2.654 178.692 176.000 0.063 0.000 0.984 7 Q CA 1.587 57.407 55.803 0.029 0.000 0.837 7 Q CB -0.582 28.155 28.738 -0.000 0.000 0.902 7 Q HN 0.722 nan 8.270 nan 0.000 0.423 8 A N 0.301 123.132 122.820 0.019 0.000 1.972 8 A HA -0.161 4.157 4.320 -0.003 0.000 0.219 8 A C 1.988 179.682 177.584 0.183 0.000 1.169 8 A CA 1.143 53.211 52.037 0.052 0.000 0.635 8 A CB -0.515 18.443 19.000 -0.070 0.000 0.810 8 A HN 0.315 nan 8.150 nan 0.000 0.446 9 L N -1.245 120.038 121.223 0.099 0.000 2.131 9 L HA -0.047 4.291 4.340 -0.003 0.000 0.206 9 L C 3.018 179.941 176.870 0.088 0.000 1.087 9 L CA 0.836 55.732 54.840 0.094 0.000 0.767 9 L CB -0.343 41.750 42.059 0.058 0.000 0.917 9 L HN 0.395 nan 8.230 nan 0.000 0.441 10 A N -0.638 122.234 122.820 0.087 0.000 1.972 10 A HA -0.281 4.038 4.320 -0.003 0.000 0.219 10 A C 1.973 179.610 177.584 0.088 0.000 1.169 10 A CA 1.512 53.588 52.037 0.064 0.000 0.635 10 A CB -1.007 18.028 19.000 0.059 0.000 0.810 10 A HN 0.652 nan 8.150 nan 0.000 0.446 11 W N 0.566 121.864 121.300 -0.003 0.000 2.354 11 W HA -0.168 4.492 4.660 0.001 0.000 0.315 11 W C 1.706 178.258 176.519 0.055 0.000 1.206 11 W CA 1.849 59.212 57.345 0.029 0.000 1.290 11 W CB -0.509 28.942 29.460 -0.015 0.000 1.152 11 W HN 0.295 nan 8.180 nan 0.000 0.489 12 L N 1.522 122.712 121.223 -0.056 0.000 1.994 12 L HA -0.174 4.165 4.340 -0.003 0.000 0.208 12 L C 2.211 178.895 176.870 -0.309 0.000 1.071 12 L CA 2.577 57.207 54.840 -0.350 0.000 0.745 12 L CB -1.230 40.847 42.059 0.031 0.000 0.892 12 L HN 0.140 nan 8.230 nan 0.000 0.431 13 E N -0.503 119.607 120.200 -0.150 0.000 2.209 13 E HA -0.270 4.078 4.350 -0.003 0.000 0.196 13 E C 1.982 178.468 176.600 -0.190 0.000 0.993 13 E CA 1.253 57.575 56.400 -0.130 0.000 0.819 13 E CB -0.172 29.490 29.700 -0.064 0.000 0.745 13 E HN 0.482 nan 8.360 nan 0.000 0.477 14 K N 0.294 120.541 120.400 -0.254 0.000 2.361 14 K HA -0.037 4.282 4.320 -0.003 0.000 0.196 14 K C -0.062 176.186 176.600 -0.586 0.000 1.039 14 K CA 0.541 56.620 56.287 -0.347 0.000 1.001 14 K CB 0.277 32.599 32.500 -0.298 0.000 0.795 14 K HN 0.131 nan 8.250 nan 0.000 0.495 15 H N 0.230 118.970 119.070 -0.551 0.000 2.340 15 H HA 0.158 4.711 4.556 -0.004 0.000 0.233 15 H C -1.995 173.056 175.328 -0.462 0.000 1.435 15 H CA -1.697 54.010 56.048 -0.569 0.000 1.389 15 H CB 1.385 30.592 29.762 -0.925 0.000 1.491 15 H HN 0.148 nan 8.280 nan 0.000 0.518 16 P HA -0.133 nan 4.420 nan 0.000 0.222 16 P C 1.123 178.365 177.300 -0.096 0.000 1.153 16 P CA 0.835 63.846 63.100 -0.149 0.000 0.798 16 P CB 0.676 32.306 31.700 -0.116 0.000 0.796 17 Q N -0.363 119.389 119.800 -0.079 0.000 2.515 17 Q HA 0.098 4.436 4.340 -0.003 0.000 0.212 17 Q C 2.006 177.993 176.000 -0.022 0.000 0.970 17 Q CA 0.698 56.477 55.803 -0.040 0.000 0.941 17 Q CB -0.642 28.079 28.738 -0.029 0.000 0.998 17 Q HN 0.237 nan 8.270 nan 0.000 0.518 18 A N 0.263 123.059 122.820 -0.041 0.000 2.121 18 A HA -0.064 4.255 4.320 -0.003 0.000 0.218 18 A C 1.829 179.496 177.584 0.138 0.000 1.154 18 A CA 0.731 52.779 52.037 0.019 0.000 0.679 18 A CB -0.212 18.735 19.000 -0.089 0.000 0.795 18 A HN 0.320 nan 8.150 nan 0.000 0.458 19 L N -1.123 120.136 121.223 0.060 0.000 2.640 19 L HA 0.130 4.468 4.340 -0.003 0.000 0.230 19 L C 0.889 177.751 176.870 -0.014 0.000 1.123 19 L CA -0.116 54.735 54.840 0.018 0.000 0.900 19 L CB 0.041 42.089 42.059 -0.018 0.000 1.146 19 L HN 0.188 nan 8.230 nan 0.000 0.484 20 K N 1.128 121.526 120.400 -0.003 0.000 2.379 20 K HA 0.252 4.570 4.320 -0.003 0.000 0.284 20 K C 0.738 177.331 176.600 -0.012 0.000 1.044 20 K CA 0.843 57.127 56.287 -0.005 0.000 0.974 20 K CB 0.531 33.030 32.500 -0.002 0.000 0.962 20 K HN 0.212 nan 8.250 nan 0.000 0.474 21 G N 4.082 112.872 108.800 -0.017 0.000 2.141 21 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.195 21 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.195 21 G C 0.118 174.980 174.900 -0.063 0.000 1.012 21 G CA -0.438 44.644 45.100 -0.030 0.000 0.696 21 G HN 0.621 nan 8.290 nan 0.000 0.508 22 I N 0.628 121.155 120.570 -0.072 0.000 2.752 22 I HA 0.146 4.314 4.170 -0.003 0.000 0.287 22 I C 0.964 177.003 176.117 -0.130 0.000 1.188 22 I CA 0.759 61.971 61.300 -0.145 0.000 1.427 22 I CB 0.577 38.532 38.000 -0.076 0.000 1.365 22 I HN 0.243 nan 8.210 nan 0.000 0.585 23 Q N 6.298 125.968 119.800 -0.217 0.000 2.345 23 Q HA 0.688 5.026 4.340 -0.003 0.000 0.268 23 Q C -1.114 174.763 176.000 -0.206 0.000 1.054 23 Q CA -0.939 54.759 55.803 -0.175 0.000 0.835 23 Q CB 2.645 31.280 28.738 -0.172 0.000 1.339 23 Q HN 0.553 nan 8.270 nan 0.000 0.447 24 R N -0.242 120.169 120.500 -0.149 0.000 2.799 24 R HA 0.860 5.198 4.340 -0.003 0.000 0.270 24 R C -0.858 175.342 176.300 -0.166 0.000 1.010 24 R CA -1.145 54.855 56.100 -0.167 0.000 0.916 24 R CB 1.877 32.148 30.300 -0.047 0.000 1.228 24 R HN 0.710 nan 8.270 nan 0.000 0.469 25 G N 0.874 109.566 108.800 -0.181 0.000 2.742 25 G HA2 0.580 4.538 3.960 -0.003 0.000 0.296 25 G HA3 0.580 4.538 3.960 -0.003 0.000 0.296 25 G C -1.592 173.297 174.900 -0.019 0.000 1.436 25 G CA -0.673 44.361 45.100 -0.109 0.000 0.928 25 G HN 0.254 nan 8.290 nan 0.000 0.520 26 L N 0.694 121.954 121.223 0.062 0.000 2.346 26 L HA 0.587 4.926 4.340 -0.003 0.000 0.274 26 L C -0.215 176.758 176.870 0.172 0.000 1.007 26 L CA -0.791 54.136 54.840 0.144 0.000 0.818 26 L CB 2.498 44.657 42.059 0.168 0.000 1.284 26 L HN 0.496 nan 8.230 nan 0.000 0.424 27 E N 3.213 123.528 120.200 0.192 0.000 2.176 27 E HA 0.443 4.791 4.350 -0.003 0.000 0.267 27 E C -1.015 175.675 176.600 0.150 0.000 0.893 27 E CA -0.785 55.714 56.400 0.165 0.000 0.761 27 E CB 2.513 32.279 29.700 0.109 0.000 1.133 27 E HN 0.233 nan 8.360 nan 0.000 0.409 28 R N 3.222 123.846 120.500 0.208 0.000 2.532 28 R HA 0.273 4.612 4.340 -0.003 0.000 0.297 28 R C -1.130 175.285 176.300 0.192 0.000 0.984 28 R CA -0.378 55.857 56.100 0.224 0.000 0.884 28 R CB 1.344 31.856 30.300 0.353 0.000 1.182 28 R HN 0.633 nan 8.270 nan 0.000 0.442 29 E N 1.133 121.390 120.200 0.095 0.000 2.214 29 E HA 0.376 4.725 4.350 -0.003 0.000 0.274 29 E C -0.909 175.767 176.600 0.127 0.000 0.977 29 E CA -0.533 55.898 56.400 0.052 0.000 0.827 29 E CB 2.262 31.959 29.700 -0.006 0.000 1.130 29 E HN 0.482 nan 8.360 nan 0.000 0.394 30 T N 1.713 116.332 114.554 0.109 0.000 3.047 30 T HA 0.309 4.658 4.350 -0.003 0.000 0.340 30 T C -1.528 173.266 174.700 0.156 0.000 1.421 30 T CA -0.675 61.538 62.100 0.188 0.000 1.090 30 T CB 0.534 69.565 68.868 0.270 0.000 1.292 30 T HN 0.300 nan 8.240 nan 0.000 0.480 31 L N 4.193 125.544 121.223 0.213 0.000 2.349 31 L HA 0.541 4.879 4.340 -0.003 0.000 0.275 31 L C 1.015 177.983 176.870 0.164 0.000 1.115 31 L CA -0.720 54.211 54.840 0.152 0.000 0.820 31 L CB 0.676 42.793 42.059 0.097 0.000 1.135 31 L HN 0.498 nan 8.230 nan 0.000 0.445 32 R N 2.635 123.197 120.500 0.103 0.000 2.316 32 R HA 0.364 4.702 4.340 -0.003 0.000 0.314 32 R C -0.646 175.704 176.300 0.083 0.000 1.069 32 R CA -0.268 55.890 56.100 0.096 0.000 0.959 32 R CB 0.888 31.222 30.300 0.056 0.000 0.987 32 R HN 0.509 nan 8.270 nan 0.000 0.446 33 V N 0.186 120.170 119.914 0.117 0.000 2.914 33 V HA 0.465 4.584 4.120 -0.003 0.000 0.314 33 V C -0.202 175.946 176.094 0.091 0.000 1.084 33 V CA -1.400 60.958 62.300 0.096 0.000 0.963 33 V CB 2.140 34.051 31.823 0.146 0.000 1.025 33 V HN 0.566 nan 8.190 nan 0.000 0.432 34 N N 1.437 120.171 118.700 0.056 0.000 2.444 34 N HA 0.347 5.085 4.740 -0.003 0.000 0.255 34 N C 1.457 177.008 175.510 0.067 0.000 1.255 34 N CA 0.410 53.485 53.050 0.043 0.000 0.933 34 N CB 1.625 40.118 38.487 0.010 0.000 1.143 34 N HN 1.067 nan 8.380 nan 0.000 0.453 35 A N 1.045 123.896 122.820 0.052 0.000 2.054 35 A HA -0.244 4.074 4.320 -0.003 0.000 0.223 35 A C 1.011 178.629 177.584 0.056 0.000 1.169 35 A CA 2.233 54.304 52.037 0.057 0.000 0.655 35 A CB -0.534 18.485 19.000 0.032 0.000 0.812 35 A HN 0.808 nan 8.150 nan 0.000 0.462 36 D N -3.470 116.940 120.400 0.018 0.000 2.349 36 D HA 0.372 5.010 4.640 -0.003 0.000 0.214 36 D C 1.122 177.377 176.300 -0.075 0.000 1.063 36 D CA 0.813 54.789 54.000 -0.040 0.000 0.847 36 D CB -0.189 40.556 40.800 -0.092 0.000 0.933 36 D HN 0.693 nan 8.370 nan 0.000 0.513 37 G N 0.383 109.225 108.800 0.070 0.000 2.195 37 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.246 37 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.246 37 G C 0.582 175.520 174.900 0.065 0.000 0.984 37 G CA 0.333 45.549 45.100 0.194 0.000 0.633 37 G HN 0.734 nan 8.290 nan 0.000 0.525 38 T N -0.403 114.130 114.554 -0.035 0.000 2.930 38 T HA 0.532 4.880 4.350 -0.003 0.000 0.306 38 T C 0.633 175.311 174.700 -0.036 0.000 1.045 38 T CA -0.158 61.918 62.100 -0.041 0.000 1.134 38 T CB 2.059 70.893 68.868 -0.057 0.000 0.961 38 T HN 1.135 nan 8.240 nan 0.000 0.545 39 L N 2.992 124.184 121.223 -0.051 0.000 2.559 39 L HA 0.413 4.751 4.340 -0.003 0.000 0.274 39 L C 0.676 177.536 176.870 -0.018 0.000 1.205 39 L CA 0.160 54.975 54.840 -0.042 0.000 0.907 39 L CB -0.830 41.205 42.059 -0.041 0.000 1.153 39 L HN 0.985 nan 8.230 nan 0.000 0.490 40 A N 3.346 126.164 122.820 -0.003 0.000 2.462 40 A HA 0.400 4.719 4.320 -0.003 0.000 0.243 40 A C 1.053 178.632 177.584 -0.008 0.000 1.076 40 A CA 0.325 52.361 52.037 -0.001 0.000 0.773 40 A CB -0.044 18.961 19.000 0.009 0.000 1.010 40 A HN 0.954 nan 8.150 nan 0.000 0.493 41 T N -1.016 113.531 114.554 -0.013 0.000 3.054 41 T HA 0.188 4.536 4.350 -0.003 0.000 0.255 41 T C 0.764 175.452 174.700 -0.020 0.000 1.035 41 T CA 0.491 62.580 62.100 -0.018 0.000 0.941 41 T CB -0.924 67.932 68.868 -0.020 0.000 1.026 41 T HN 0.940 nan 8.240 nan 0.000 0.533 42 T N 0.167 114.711 114.554 -0.016 0.000 2.802 42 T HA 0.524 4.872 4.350 -0.003 0.000 0.305 42 T C 0.912 175.603 174.700 -0.016 0.000 1.053 42 T CA -0.266 61.823 62.100 -0.017 0.000 1.058 42 T CB 0.597 69.455 68.868 -0.018 0.000 0.988 42 T HN 0.374 nan 8.240 nan 0.000 0.539 43 G N -0.586 108.205 108.800 -0.015 0.000 2.507 43 G HA2 0.335 4.293 3.960 -0.003 0.000 0.271 43 G HA3 0.335 4.293 3.960 -0.003 0.000 0.271 43 G C -0.342 174.570 174.900 0.020 0.000 1.189 43 G CA -0.725 44.373 45.100 -0.004 0.000 0.859 43 G HN 1.044 nan 8.290 nan 0.000 0.542 44 H N 1.504 120.536 119.070 -0.063 0.000 3.232 44 H HA 0.071 4.625 4.556 -0.003 0.000 0.276 44 H C -1.736 173.575 175.328 -0.028 0.000 0.882 44 H CA -0.623 55.394 56.048 -0.053 0.000 1.415 44 H CB 0.051 29.773 29.762 -0.067 0.000 1.405 44 H HN 0.131 nan 8.280 nan 0.000 0.543 45 P HA -0.099 nan 4.420 nan 0.000 0.263 45 P C 0.770 177.961 177.300 -0.181 0.000 1.175 45 P CA 0.185 63.151 63.100 -0.224 0.000 0.761 45 P CB 0.692 32.255 31.700 -0.228 0.000 0.794 46 E N 2.363 122.518 120.200 -0.076 0.000 2.153 46 E HA -0.168 4.181 4.350 -0.003 0.000 0.194 46 E C 1.868 178.480 176.600 0.020 0.000 0.988 46 E CA 1.481 57.872 56.400 -0.016 0.000 0.811 46 E CB -0.371 29.327 29.700 -0.004 0.000 0.746 46 E HN 0.530 nan 8.360 nan 0.000 0.466 47 A N 0.648 123.474 122.820 0.011 0.000 2.178 47 A HA -0.084 4.235 4.320 -0.003 0.000 0.218 47 A C 2.042 179.751 177.584 0.209 0.000 1.157 47 A CA 0.729 52.832 52.037 0.109 0.000 0.689 47 A CB -0.309 18.712 19.000 0.035 0.000 0.787 47 A HN 0.157 nan 8.150 nan 0.000 0.465 48 L N -1.989 119.279 121.223 0.076 0.000 2.616 48 L HA 0.270 4.609 4.340 -0.003 0.000 0.229 48 L C 1.643 178.620 176.870 0.178 0.000 1.110 48 L CA 0.254 55.137 54.840 0.071 0.000 0.884 48 L CB -0.576 41.338 42.059 -0.242 0.000 1.115 48 L HN 0.580 nan 8.230 nan 0.000 0.481 49 G N 0.700 109.604 108.800 0.173 0.000 2.550 49 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.277 49 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.277 49 G C 0.105 175.148 174.900 0.237 0.000 1.190 49 G CA 0.126 45.350 45.100 0.206 0.000 0.971 49 G HN 0.277 nan 8.290 nan 0.000 0.559 50 S N 0.975 116.811 115.700 0.227 0.000 2.411 50 S HA 0.604 5.073 4.470 -0.003 0.000 0.294 50 S C 1.478 176.208 174.600 0.217 0.000 1.115 50 S CA 0.550 58.865 58.200 0.192 0.000 1.071 50 S CB 0.832 64.106 63.200 0.122 0.000 0.967 50 S HN 1.974 nan 8.310 nan 0.000 0.488 51 A N 5.180 128.097 122.820 0.162 0.000 2.024 51 A HA -0.048 4.271 4.320 -0.003 0.000 0.220 51 A C 1.888 179.572 177.584 0.166 0.000 1.164 51 A CA 1.357 53.425 52.037 0.052 0.000 0.643 51 A CB -0.599 18.248 19.000 -0.256 0.000 0.806 51 A HN 0.867 nan 8.150 nan 0.000 0.451 52 L N 0.104 121.450 121.223 0.206 0.000 2.141 52 L HA -0.080 4.258 4.340 -0.003 0.000 0.209 52 L C 2.308 179.170 176.870 -0.012 0.000 1.094 52 L CA 2.844 57.706 54.840 0.037 0.000 0.763 52 L CB -0.382 41.720 42.059 0.073 0.000 0.908 52 L HN 0.537 nan 8.230 nan 0.000 0.437 53 T N -5.564 109.015 114.554 0.042 0.000 2.958 53 T HA 0.083 4.431 4.350 -0.003 0.000 0.256 53 T C 1.015 175.716 174.700 0.000 0.000 0.983 53 T CA -0.382 61.722 62.100 0.006 0.000 0.924 53 T CB -0.678 68.182 68.868 -0.013 0.000 1.136 53 T HN 0.290 nan 8.240 nan 0.000 0.506 54 H N 2.316 121.359 119.070 -0.045 0.000 3.119 54 H HA 0.060 4.614 4.556 -0.003 0.000 0.334 54 H C 0.702 175.937 175.328 -0.156 0.000 1.042 54 H CA 1.072 57.061 56.048 -0.098 0.000 1.354 54 H CB 0.886 30.652 29.762 0.007 0.000 1.285 54 H HN 0.372 nan 8.280 nan 0.000 0.601 55 K N 3.241 123.400 120.400 -0.402 0.000 2.356 55 K HA -0.016 4.303 4.320 -0.003 0.000 0.195 55 K C 1.133 177.737 176.600 0.005 0.000 1.037 55 K CA 0.618 56.702 56.287 -0.338 0.000 1.014 55 K CB 0.808 32.878 32.500 -0.716 0.000 0.815 55 K HN 0.582 nan 8.250 nan 0.000 0.507 56 W N 0.090 121.675 121.300 0.475 0.000 2.974 56 W HA 0.389 5.048 4.660 -0.002 0.000 0.250 56 W C 0.312 177.066 176.519 0.391 0.000 1.074 56 W CA -0.329 57.274 57.345 0.429 0.000 1.410 56 W CB 0.427 30.178 29.460 0.486 0.000 0.846 56 W HN -0.213 nan 8.180 nan 0.000 0.680 57 I N 0.784 121.637 120.570 0.471 0.000 2.465 57 I HA 0.520 4.688 4.170 -0.003 0.000 0.291 57 I C 0.157 176.275 176.117 0.001 0.000 1.014 57 I CA -0.019 61.371 61.300 0.151 0.000 1.093 57 I CB 2.405 40.448 38.000 0.071 0.000 1.267 57 I HN -0.352 nan 8.210 nan 0.000 0.431 58 T N 2.817 117.372 114.554 0.001 0.000 2.626 58 T HA 0.590 4.938 4.350 -0.003 0.000 0.299 58 T C -0.905 173.721 174.700 -0.123 0.000 1.181 58 T CA -0.286 61.794 62.100 -0.034 0.000 1.053 58 T CB 1.775 70.671 68.868 0.047 0.000 1.566 58 T HN 0.701 nan 8.240 nan 0.000 0.486 59 T N -0.228 114.259 114.554 -0.111 0.000 2.942 59 T HA 0.698 5.047 4.350 -0.003 0.000 0.289 59 T C -0.126 174.616 174.700 0.069 0.000 1.044 59 T CA -0.639 61.409 62.100 -0.087 0.000 1.023 59 T CB 1.971 70.710 68.868 -0.215 0.000 1.123 59 T HN 0.623 nan 8.240 nan 0.000 0.512 60 D N -0.848 119.596 120.400 0.072 0.000 2.871 60 D HA 0.362 5.000 4.640 -0.003 0.000 0.223 60 D C 1.203 177.625 176.300 0.203 0.000 1.225 60 D CA -0.814 53.278 54.000 0.153 0.000 1.188 60 D CB 0.158 41.032 40.800 0.123 0.000 1.105 60 D HN 0.413 nan 8.370 nan 0.000 0.444 61 F N 1.114 121.124 119.950 0.099 0.000 2.051 61 F HA 0.181 4.707 4.527 -0.003 0.000 0.296 61 F C 0.682 176.507 175.800 0.041 0.000 1.122 61 F CA 1.387 59.443 58.000 0.092 0.000 1.201 61 F CB -0.554 38.503 39.000 0.095 0.000 0.978 61 F HN 0.142 nan 8.300 nan 0.000 0.472 62 A N -0.111 122.716 122.820 0.013 0.000 2.279 62 A HA 0.308 4.626 4.320 -0.003 0.000 0.303 62 A C 1.096 178.600 177.584 -0.132 0.000 1.108 62 A CA 0.085 52.033 52.037 -0.148 0.000 0.830 62 A CB 0.724 19.792 19.000 0.114 0.000 1.106 62 A HN 0.442 nan 8.150 nan 0.000 0.493 63 E N 0.725 120.823 120.200 -0.168 0.000 2.208 63 E HA -0.022 4.326 4.350 -0.003 0.000 0.193 63 E C 1.439 178.011 176.600 -0.047 0.000 0.988 63 E CA 1.770 58.078 56.400 -0.152 0.000 0.828 63 E CB -0.097 29.512 29.700 -0.152 0.000 0.763 63 E HN 0.674 nan 8.360 nan 0.000 0.478 64 A N -0.019 122.791 122.820 -0.017 0.000 2.275 64 A HA 0.178 4.496 4.320 -0.003 0.000 0.212 64 A C 0.639 178.248 177.584 0.041 0.000 1.201 64 A CA -0.218 51.832 52.037 0.021 0.000 0.843 64 A CB -0.046 18.963 19.000 0.016 0.000 0.873 64 A HN 0.250 nan 8.150 nan 0.000 0.492 65 L N 1.406 122.652 121.223 0.038 0.000 2.352 65 L HA 0.419 4.757 4.340 -0.003 0.000 0.272 65 L C -0.235 176.637 176.870 0.003 0.000 1.109 65 L CA -0.460 54.413 54.840 0.055 0.000 0.952 65 L CB -0.396 41.729 42.059 0.110 0.000 1.314 65 L HN 0.254 nan 8.230 nan 0.000 0.427 66 L N 3.157 124.360 121.223 -0.032 0.000 2.499 66 L HA 0.152 4.490 4.340 -0.003 0.000 0.281 66 L C 0.434 177.158 176.870 -0.243 0.000 1.234 66 L CA 0.488 55.224 54.840 -0.173 0.000 0.839 66 L CB 0.419 42.285 42.059 -0.320 0.000 1.104 66 L HN 0.597 nan 8.230 nan 0.000 0.500 67 E N 1.576 121.573 120.200 -0.337 0.000 2.278 67 E HA 0.386 4.734 4.350 -0.003 0.000 0.272 67 E C -1.682 174.743 176.600 -0.293 0.000 0.890 67 E CA -0.655 55.593 56.400 -0.254 0.000 0.770 67 E CB 1.161 30.825 29.700 -0.061 0.000 1.212 67 E HN 0.217 nan 8.360 nan 0.000 0.415 68 F N 4.460 124.487 119.950 0.129 0.000 2.415 68 F HA 0.501 5.027 4.527 -0.002 0.000 0.348 68 F C 0.076 176.000 175.800 0.207 0.000 1.119 68 F CA -0.576 57.533 58.000 0.183 0.000 1.069 68 F CB 0.995 40.110 39.000 0.193 0.000 1.124 68 F HN 0.317 nan 8.300 nan 0.000 0.472 69 I N 2.628 123.459 120.570 0.437 0.000 2.468 69 I HA 0.248 4.417 4.170 -0.003 0.000 0.285 69 I C -0.275 176.039 176.117 0.329 0.000 1.039 69 I CA -0.774 60.718 61.300 0.319 0.000 1.074 69 I CB 2.052 40.204 38.000 0.254 0.000 1.228 69 I HN 0.594 nan 8.210 nan 0.000 0.436 70 T N 3.395 118.068 114.554 0.197 0.000 2.897 70 T HA 0.464 4.812 4.350 -0.003 0.000 0.294 70 T C -2.472 172.166 174.700 -0.104 0.000 1.004 70 T CA -1.669 60.429 62.100 -0.003 0.000 1.106 70 T CB 0.764 69.607 68.868 -0.042 0.000 0.949 70 T HN 0.174 nan 8.240 nan 0.000 0.520 71 P HA 0.194 nan 4.420 nan 0.000 0.271 71 P C 0.301 177.483 177.300 -0.196 0.000 1.216 71 P CA -0.717 62.275 63.100 -0.180 0.000 0.776 71 P CB 0.389 31.960 31.700 -0.215 0.000 0.881 72 V N 2.839 122.664 119.914 -0.149 0.000 2.752 72 V HA -0.003 4.115 4.120 -0.003 0.000 0.306 72 V C 0.066 176.075 176.094 -0.141 0.000 1.099 72 V CA 1.283 63.484 62.300 -0.165 0.000 1.240 72 V CB -0.059 31.651 31.823 -0.188 0.000 0.887 72 V HN 0.609 nan 8.190 nan 0.000 0.499 73 D N 3.096 123.422 120.400 -0.123 0.000 2.655 73 D HA 0.498 5.136 4.640 -0.003 0.000 0.229 73 D C 0.289 176.549 176.300 -0.066 0.000 1.229 73 D CA 0.221 54.169 54.000 -0.087 0.000 0.807 73 D CB 2.159 42.930 40.800 -0.048 0.000 1.514 73 D HN 0.581 nan 8.370 nan 0.000 0.444 74 G N 0.744 109.508 108.800 -0.060 0.000 3.159 74 G HA2 0.113 4.071 3.960 -0.003 0.000 0.232 74 G HA3 0.113 4.071 3.960 -0.003 0.000 0.232 74 G C -0.033 174.863 174.900 -0.005 0.000 1.116 74 G CA -0.094 44.983 45.100 -0.038 0.000 0.767 74 G HN 0.343 nan 8.290 nan 0.000 0.547 75 D N 0.499 120.900 120.400 0.001 0.000 2.549 75 D HA 0.272 4.911 4.640 -0.003 0.000 0.251 75 D C 1.185 177.530 176.300 0.075 0.000 1.153 75 D CA -0.574 53.443 54.000 0.028 0.000 0.861 75 D CB 1.613 42.407 40.800 -0.009 0.000 1.207 75 D HN -0.015 nan 8.370 nan 0.000 0.543 76 I N 2.635 123.248 120.570 0.072 0.000 2.142 76 I HA -0.290 3.878 4.170 -0.003 0.000 0.240 76 I C 1.747 177.905 176.117 0.068 0.000 1.078 76 I CA 1.111 62.456 61.300 0.074 0.000 1.343 76 I CB 0.028 38.058 38.000 0.049 0.000 1.046 76 I HN 0.423 nan 8.210 nan 0.000 0.405 77 E N -0.001 120.234 120.200 0.058 0.000 2.058 77 E HA -0.267 4.082 4.350 -0.003 0.000 0.194 77 E C 2.125 178.777 176.600 0.086 0.000 0.997 77 E CA 1.251 57.682 56.400 0.052 0.000 0.801 77 E CB -0.489 29.235 29.700 0.040 0.000 0.746 77 E HN 0.487 nan 8.360 nan 0.000 0.450 78 H N 0.231 119.309 119.070 0.013 0.000 2.357 78 H HA -0.046 4.511 4.556 0.001 0.000 0.301 78 H C 2.045 177.403 175.328 0.050 0.000 1.082 78 H CA 1.693 57.757 56.048 0.026 0.000 1.342 78 H CB -0.074 29.695 29.762 0.011 0.000 1.389 78 H HN 0.243 nan 8.280 nan 0.000 0.511 79 M N 0.223 119.911 119.600 0.146 0.000 2.132 79 M HA -0.124 4.354 4.480 -0.003 0.000 0.263 79 M C 2.000 178.339 176.300 0.066 0.000 1.065 79 M CA 1.306 56.650 55.300 0.074 0.000 1.122 79 M CB -0.026 32.612 32.600 0.064 0.000 1.365 79 M HN 0.229 nan 8.290 nan 0.000 0.411 80 L N -0.472 120.780 121.223 0.049 0.000 2.093 80 L HA -0.158 4.181 4.340 -0.003 0.000 0.208 80 L C 2.312 179.175 176.870 -0.011 0.000 1.085 80 L CA 1.372 56.223 54.840 0.020 0.000 0.755 80 L CB -0.843 41.218 42.059 0.002 0.000 0.904 80 L HN 0.345 nan 8.230 nan 0.000 0.435 81 T N -0.391 114.149 114.554 -0.023 0.000 2.746 81 T HA -0.215 4.133 4.350 -0.003 0.000 0.267 81 T C 1.605 176.259 174.700 -0.077 0.000 1.039 81 T CA 1.349 63.410 62.100 -0.065 0.000 1.142 81 T CB -0.320 68.499 68.868 -0.083 0.000 0.866 81 T HN 0.186 nan 8.240 nan 0.000 0.444 82 F N 1.411 121.219 119.950 -0.236 0.000 2.095 82 F HA -0.117 4.408 4.527 -0.003 0.000 0.298 82 F C 2.312 178.028 175.800 -0.141 0.000 1.104 82 F CA 1.394 59.240 58.000 -0.256 0.000 1.232 82 F CB -0.355 38.460 39.000 -0.308 0.000 0.987 82 F HN 0.030 nan 8.300 nan 0.000 0.475 83 M N 0.496 120.210 119.600 0.190 0.000 2.108 83 M HA -0.189 4.290 4.480 -0.003 0.000 0.261 83 M C 2.281 178.586 176.300 0.009 0.000 1.066 83 M CA 1.725 57.106 55.300 0.136 0.000 1.107 83 M CB -0.629 32.028 32.600 0.094 0.000 1.356 83 M HN 0.110 nan 8.290 nan 0.000 0.406 84 R N -0.460 119.991 120.500 -0.081 0.000 2.092 84 R HA -0.144 4.194 4.340 -0.003 0.000 0.231 84 R C 1.570 177.818 176.300 -0.087 0.000 1.119 84 R CA 1.752 57.773 56.100 -0.132 0.000 0.970 84 R CB -0.283 29.933 30.300 -0.140 0.000 0.864 84 R HN 0.378 nan 8.270 nan 0.000 0.440 85 D N 0.395 120.727 120.400 -0.113 0.000 2.117 85 D HA -0.159 4.479 4.640 -0.003 0.000 0.197 85 D C 1.852 178.149 176.300 -0.006 0.000 0.987 85 D CA 1.089 55.034 54.000 -0.091 0.000 0.829 85 D CB -0.099 40.572 40.800 -0.215 0.000 0.961 85 D HN 0.227 nan 8.370 nan 0.000 0.460 86 L N -0.289 120.923 121.223 -0.018 0.000 2.042 86 L HA -0.216 4.123 4.340 -0.003 0.000 0.210 86 L C 2.347 179.073 176.870 -0.239 0.000 1.076 86 L CA 1.268 56.141 54.840 0.054 0.000 0.749 86 L CB -0.566 41.527 42.059 0.057 0.000 0.893 86 L HN 0.139 nan 8.230 nan 0.000 0.432 87 H N -0.298 118.474 119.070 -0.496 0.000 2.293 87 H HA -0.115 4.440 4.556 -0.003 0.000 0.300 87 H C 2.487 177.697 175.328 -0.197 0.000 1.082 87 H CA 1.601 57.376 56.048 -0.455 0.000 1.308 87 H CB -0.045 29.478 29.762 -0.399 0.000 1.375 87 H HN 0.104 nan 8.280 nan 0.000 0.495 88 R N -0.674 119.801 120.500 -0.042 0.000 2.097 88 R HA -0.235 4.104 4.340 -0.003 0.000 0.236 88 R C 2.136 178.377 176.300 -0.099 0.000 1.135 88 R CA 2.006 58.073 56.100 -0.056 0.000 0.934 88 R CB -0.635 29.635 30.300 -0.050 0.000 0.846 88 R HN 0.374 nan 8.270 nan 0.000 0.431 89 Y N 1.187 121.289 120.300 -0.329 0.000 2.224 89 Y HA -0.196 4.353 4.550 -0.002 0.000 0.289 89 Y C 2.191 177.906 175.900 -0.308 0.000 1.146 89 Y CA 1.835 59.641 58.100 -0.490 0.000 1.182 89 Y CB -0.194 37.510 38.460 -1.260 0.000 0.983 89 Y HN 0.005 nan 8.280 nan 0.000 0.524 90 T N 0.137 114.616 114.554 -0.125 0.000 2.867 90 T HA -0.126 4.222 4.350 -0.003 0.000 0.268 90 T C 2.012 176.652 174.700 -0.100 0.000 1.057 90 T CA 1.196 63.263 62.100 -0.054 0.000 1.136 90 T CB -0.529 68.440 68.868 0.169 0.000 0.874 90 T HN 0.462 nan 8.240 nan 0.000 0.466 91 A N 1.010 123.779 122.820 -0.086 0.000 2.067 91 A HA 0.114 4.433 4.320 -0.003 0.000 0.217 91 A C 2.263 179.787 177.584 -0.101 0.000 1.156 91 A CA 0.865 52.873 52.037 -0.049 0.000 0.683 91 A CB -0.262 18.734 19.000 -0.005 0.000 0.808 91 A HN 0.267 nan 8.150 nan 0.000 0.455 92 R N -0.053 120.334 120.500 -0.188 0.000 2.276 92 R HA 0.141 4.479 4.340 -0.003 0.000 0.196 92 R C 0.003 176.145 176.300 -0.263 0.000 0.961 92 R CA 0.576 56.548 56.100 -0.214 0.000 1.024 92 R CB 0.191 30.337 30.300 -0.257 0.000 0.940 92 R HN 0.436 nan 8.270 nan 0.000 0.480 93 N N 0.164 118.677 118.700 -0.312 0.000 2.571 93 N HA 0.107 4.846 4.740 -0.003 0.000 0.298 93 N C -0.117 175.283 175.510 -0.183 0.000 1.671 93 N CA 0.091 52.964 53.050 -0.296 0.000 0.900 93 N CB 1.153 39.345 38.487 -0.491 0.000 1.365 93 N HN 0.214 nan 8.380 nan 0.000 0.493 94 M N -2.724 116.801 119.600 -0.125 0.000 2.540 94 M HA 0.356 4.834 4.480 -0.003 0.000 0.404 94 M C 0.647 176.916 176.300 -0.053 0.000 1.133 94 M CA -0.436 54.815 55.300 -0.081 0.000 0.900 94 M CB 0.803 33.370 32.600 -0.056 0.000 1.540 94 M HN 0.004 nan 8.290 nan 0.000 0.539 95 G N 2.668 111.433 108.800 -0.059 0.000 2.514 95 G HA2 -0.380 3.579 3.960 -0.003 0.000 0.265 95 G HA3 -0.380 3.579 3.960 -0.003 0.000 0.265 95 G C -0.051 174.833 174.900 -0.026 0.000 1.150 95 G CA 0.790 45.866 45.100 -0.040 0.000 0.959 95 G HN 0.649 nan 8.290 nan 0.000 0.556 96 D N 1.263 121.655 120.400 -0.014 0.000 2.339 96 D HA 0.261 4.899 4.640 -0.003 0.000 0.217 96 D C 0.970 177.278 176.300 0.013 0.000 1.050 96 D CA 0.732 54.731 54.000 -0.002 0.000 0.856 96 D CB 0.042 40.841 40.800 -0.001 0.000 0.922 96 D HN 0.560 nan 8.370 nan 0.000 0.518 97 E N 0.398 120.605 120.200 0.012 0.000 2.392 97 E HA 0.229 4.577 4.350 -0.003 0.000 0.256 97 E C 0.531 177.163 176.600 0.054 0.000 1.145 97 E CA -0.201 56.219 56.400 0.033 0.000 0.929 97 E CB 0.681 30.396 29.700 0.024 0.000 0.998 97 E HN 0.180 nan 8.360 nan 0.000 0.442 98 R N 0.893 121.448 120.500 0.092 0.000 2.795 98 R HA 0.426 4.764 4.340 -0.003 0.000 0.268 98 R C -1.300 175.108 176.300 0.180 0.000 1.041 98 R CA -0.820 55.356 56.100 0.127 0.000 0.927 98 R CB 0.693 31.070 30.300 0.129 0.000 1.235 98 R HN 0.429 nan 8.270 nan 0.000 0.463 99 M N 1.008 120.741 119.600 0.221 0.000 2.268 99 M HA 0.347 4.825 4.480 -0.003 0.000 0.344 99 M C -0.437 176.072 176.300 0.348 0.000 1.106 99 M CA -0.588 54.879 55.300 0.278 0.000 1.010 99 M CB 1.986 34.759 32.600 0.288 0.000 1.649 99 M HN 0.425 nan 8.290 nan 0.000 0.443 100 W N 6.408 127.789 121.300 0.135 0.000 2.381 100 W HA 0.123 4.782 4.660 -0.002 0.000 0.321 100 W C -1.911 174.689 176.519 0.137 0.000 1.407 100 W CA -1.175 56.240 57.345 0.117 0.000 1.274 100 W CB 0.984 30.499 29.460 0.092 0.000 1.310 100 W HN 0.486 nan 8.180 nan 0.000 0.551 101 P HA 0.028 nan 4.420 nan 0.000 0.249 101 P C -0.127 176.999 177.300 -0.289 0.000 1.229 101 P CA 0.842 63.837 63.100 -0.175 0.000 0.788 101 P CB 0.562 32.188 31.700 -0.123 0.000 1.072 102 L N -1.754 119.153 121.223 -0.528 0.000 2.279 102 L HA 0.391 4.729 4.340 -0.003 0.000 0.262 102 L C 1.760 178.662 176.870 0.052 0.000 1.019 102 L CA -0.704 53.977 54.840 -0.265 0.000 0.823 102 L CB 1.056 42.903 42.059 -0.354 0.000 1.358 102 L HN -0.391 nan 8.230 nan 0.000 0.432 103 S N 0.299 116.040 115.700 0.069 0.000 2.357 103 S HA 0.143 4.612 4.470 -0.003 0.000 0.221 103 S C 0.699 175.398 174.600 0.165 0.000 1.031 103 S CA 0.970 59.240 58.200 0.117 0.000 0.982 103 S CB 0.024 63.268 63.200 0.074 0.000 0.853 103 S HN 0.335 nan 8.310 nan 0.000 0.458 104 M N 2.904 122.587 119.600 0.138 0.000 2.120 104 M HA 0.331 4.810 4.480 -0.003 0.000 0.354 104 M C -2.571 173.943 176.300 0.356 0.000 1.287 104 M CA -3.180 52.179 55.300 0.099 0.000 1.103 104 M CB 0.226 32.767 32.600 -0.097 0.000 1.623 104 M HN 0.020 nan 8.290 nan 0.000 0.471 105 P HA 0.194 nan 4.420 nan 0.000 0.275 105 P C -0.110 177.206 177.300 0.026 0.000 1.227 105 P CA -0.063 63.027 63.100 -0.017 0.000 0.781 105 P CB 1.098 32.748 31.700 -0.085 0.000 0.906 106 S N 1.464 116.994 115.700 -0.284 0.000 2.441 106 S HA 0.053 4.522 4.470 -0.003 0.000 0.224 106 S C 0.366 174.677 174.600 -0.482 0.000 1.043 106 S CA 0.788 58.766 58.200 -0.370 0.000 0.948 106 S CB -0.334 62.496 63.200 -0.618 0.000 0.810 106 S HN 0.499 nan 8.310 nan 0.000 0.504 107 Y N 1.360 121.549 120.300 -0.185 0.000 2.724 107 Y HA 0.567 5.116 4.550 -0.003 0.000 0.370 107 Y C -0.372 175.435 175.900 -0.155 0.000 0.978 107 Y CA -0.876 57.137 58.100 -0.146 0.000 1.443 107 Y CB -0.366 37.999 38.460 -0.159 0.000 1.386 107 Y HN 0.038 nan 8.280 nan 0.000 0.557 108 I N 0.950 121.493 120.570 -0.044 0.000 2.500 108 I HA 0.574 4.742 4.170 -0.003 0.000 0.286 108 I C -0.125 175.925 176.117 -0.113 0.000 1.063 108 I CA -1.158 60.100 61.300 -0.071 0.000 1.062 108 I CB 1.610 39.556 38.000 -0.090 0.000 1.223 108 I HN 0.249 nan 8.210 nan 0.000 0.435 109 A N 4.561 127.328 122.820 -0.088 0.000 2.351 109 A HA 0.347 4.665 4.320 -0.003 0.000 0.257 109 A C 0.085 177.577 177.584 -0.153 0.000 1.087 109 A CA -0.185 51.786 52.037 -0.111 0.000 0.798 109 A CB 0.519 19.479 19.000 -0.066 0.000 1.033 109 A HN 0.761 nan 8.150 nan 0.000 0.488 110 E N 0.534 120.623 120.200 -0.184 0.000 2.414 110 E HA 0.370 4.719 4.350 -0.003 0.000 0.263 110 E C 1.240 177.780 176.600 -0.099 0.000 1.000 110 E CA 1.301 57.598 56.400 -0.172 0.000 0.914 110 E CB 0.078 29.674 29.700 -0.174 0.000 0.948 110 E HN 1.647 nan 8.360 nan 0.000 0.444 111 G N 3.204 111.959 108.800 -0.076 0.000 2.186 111 G HA2 -0.428 3.531 3.960 -0.003 0.000 0.266 111 G HA3 -0.428 3.531 3.960 -0.003 0.000 0.266 111 G C 0.280 175.161 174.900 -0.031 0.000 0.982 111 G CA 0.747 45.822 45.100 -0.042 0.000 0.670 111 G HN 0.739 nan 8.290 nan 0.000 0.533 112 Q N 0.332 120.108 119.800 -0.040 0.000 2.386 112 Q HA 0.244 4.583 4.340 -0.003 0.000 0.282 112 Q C -0.333 175.664 176.000 -0.006 0.000 1.050 112 Q CA -0.006 55.781 55.803 -0.027 0.000 0.918 112 Q CB 0.396 29.113 28.738 -0.035 0.000 1.266 112 Q HN 0.162 nan 8.270 nan 0.000 0.423 113 D N 4.258 124.655 120.400 -0.006 0.000 2.435 113 D HA 0.199 4.837 4.640 -0.003 0.000 0.230 113 D C -0.913 175.389 176.300 0.003 0.000 1.215 113 D CA 0.002 54.002 54.000 -0.000 0.000 0.947 113 D CB -0.212 40.582 40.800 -0.009 0.000 1.048 113 D HN 0.428 nan 8.370 nan 0.000 0.512 114 I N 2.674 123.260 120.570 0.026 0.000 2.312 114 I HA 0.122 4.290 4.170 -0.003 0.000 0.290 114 I C 0.869 176.981 176.117 -0.008 0.000 1.008 114 I CA -0.767 60.553 61.300 0.033 0.000 1.226 114 I CB 1.343 39.409 38.000 0.110 0.000 1.371 114 I HN 0.191 nan 8.210 nan 0.000 0.468 115 E N 6.808 126.982 120.200 -0.044 0.000 2.417 115 E HA 0.132 4.480 4.350 -0.003 0.000 0.261 115 E C -0.677 175.814 176.600 -0.181 0.000 1.000 115 E CA -0.307 56.036 56.400 -0.095 0.000 0.919 115 E CB 0.686 30.334 29.700 -0.087 0.000 0.955 115 E HN 0.445 nan 8.360 nan 0.000 0.455 116 L N 2.779 123.853 121.223 -0.249 0.000 2.466 116 L HA 0.279 4.617 4.340 -0.003 0.000 0.257 116 L C 0.530 177.178 176.870 -0.370 0.000 1.189 116 L CA -0.672 53.915 54.840 -0.421 0.000 0.813 116 L CB 0.492 42.324 42.059 -0.378 0.000 1.118 116 L HN 0.589 nan 8.230 nan 0.000 0.471 117 A N 1.550 124.108 122.820 -0.438 0.000 2.492 117 A HA 0.250 4.568 4.320 -0.003 0.000 0.254 117 A C -0.292 176.885 177.584 -0.680 0.000 1.091 117 A CA -0.389 51.336 52.037 -0.521 0.000 0.768 117 A CB 0.052 18.776 19.000 -0.460 0.000 1.028 117 A HN 0.599 nan 8.150 nan 0.000 0.498 118 Q N 1.580 120.974 119.800 -0.678 0.000 2.290 118 Q HA 0.372 4.711 4.340 -0.003 0.000 0.259 118 Q C -1.253 174.362 176.000 -0.641 0.000 0.941 118 Q CA -0.037 55.458 55.803 -0.514 0.000 0.912 118 Q CB 1.204 29.780 28.738 -0.270 0.000 1.244 118 Q HN 0.770 nan 8.270 nan 0.000 0.441 119 Y N 0.011 120.263 120.300 -0.081 0.000 2.682 119 Y HA 0.379 4.927 4.550 -0.003 0.000 0.251 119 Y C 1.098 176.951 175.900 -0.078 0.000 1.172 119 Y CA 0.196 58.253 58.100 -0.072 0.000 1.186 119 Y CB 0.807 39.231 38.460 -0.059 0.000 1.216 119 Y HN 0.884 nan 8.280 nan 0.000 0.540 120 G N -0.082 108.726 108.800 0.013 0.000 2.627 120 G HA2 -0.242 3.717 3.960 -0.003 0.000 0.214 120 G HA3 -0.242 3.717 3.960 -0.003 0.000 0.214 120 G C 0.622 175.479 174.900 -0.071 0.000 1.331 120 G CA -0.065 45.022 45.100 -0.021 0.000 0.891 120 G HN 0.055 nan 8.290 nan 0.000 0.539 121 T N 0.894 115.397 114.554 -0.085 0.000 3.057 121 T HA 0.313 4.662 4.350 -0.003 0.000 0.254 121 T C 1.832 176.426 174.700 -0.177 0.000 1.094 121 T CA 1.335 63.360 62.100 -0.125 0.000 1.088 121 T CB -0.356 68.462 68.868 -0.085 0.000 0.934 121 T HN 1.560 nan 8.240 nan 0.000 0.497 122 S N 2.112 117.718 115.700 -0.157 0.000 2.580 122 S HA 0.099 4.568 4.470 -0.003 0.000 0.266 122 S C 1.146 175.546 174.600 -0.332 0.000 1.354 122 S CA -0.600 57.481 58.200 -0.199 0.000 1.008 122 S CB 0.503 63.613 63.200 -0.151 0.000 0.898 122 S HN 0.093 nan 8.310 nan 0.000 0.555 123 N N 1.387 119.830 118.700 -0.428 0.000 2.142 123 N HA -0.063 4.675 4.740 -0.003 0.000 0.186 123 N C 1.791 176.848 175.510 -0.755 0.000 1.023 123 N CA 1.775 54.417 53.050 -0.679 0.000 0.852 123 N CB -1.245 36.577 38.487 -1.109 0.000 0.998 123 N HN 0.776 nan 8.380 nan 0.000 0.424 124 T N -0.214 113.970 114.554 -0.616 0.000 2.746 124 T HA -0.056 4.293 4.350 -0.003 0.000 0.267 124 T C 1.872 176.519 174.700 -0.088 0.000 1.039 124 T CA 1.389 63.310 62.100 -0.298 0.000 1.142 124 T CB -0.661 68.118 68.868 -0.148 0.000 0.866 124 T HN 0.388 nan 8.240 nan 0.000 0.444 125 G N 1.244 109.967 108.800 -0.129 0.000 2.402 125 G HA2 -0.191 3.768 3.960 -0.003 0.000 0.216 125 G HA3 -0.191 3.768 3.960 -0.003 0.000 0.216 125 G C 1.718 176.619 174.900 0.002 0.000 1.162 125 G CA 0.301 45.387 45.100 -0.023 0.000 0.777 125 G HN 0.393 nan 8.290 nan 0.000 0.539 126 R N -0.993 119.385 120.500 -0.202 0.000 2.148 126 R HA 0.086 4.424 4.340 -0.003 0.000 0.223 126 R C 2.180 178.440 176.300 -0.067 0.000 1.088 126 R CA 0.727 56.624 56.100 -0.339 0.000 0.985 126 R CB -0.366 29.334 30.300 -1.000 0.000 0.880 126 R HN 0.426 nan 8.270 nan 0.000 0.451 127 F N 1.815 121.752 119.950 -0.022 0.000 2.146 127 F HA -0.129 4.397 4.527 -0.003 0.000 0.298 127 F C 1.805 177.753 175.800 0.247 0.000 1.096 127 F CA 1.476 59.644 58.000 0.280 0.000 1.275 127 F CB 0.112 39.336 39.000 0.375 0.000 1.008 127 F HN -0.212 nan 8.300 nan 0.000 0.480 128 K N -0.516 120.039 120.400 0.258 0.000 2.057 128 K HA -0.131 4.188 4.320 -0.003 0.000 0.207 128 K C 1.980 178.725 176.600 0.241 0.000 1.049 128 K CA 1.901 58.318 56.287 0.216 0.000 0.931 128 K CB -0.545 31.984 32.500 0.049 0.000 0.714 128 K HN 0.247 nan 8.250 nan 0.000 0.440 129 T N 2.008 116.694 114.554 0.220 0.000 2.777 129 T HA -0.117 4.232 4.350 -0.003 0.000 0.266 129 T C 1.733 176.453 174.700 0.034 0.000 1.040 129 T CA 0.870 63.032 62.100 0.104 0.000 1.141 129 T CB -0.176 68.710 68.868 0.031 0.000 0.868 129 T HN 0.098 nan 8.240 nan 0.000 0.444 130 L N 0.674 121.923 121.223 0.043 0.000 2.079 130 L HA -0.090 4.248 4.340 -0.003 0.000 0.210 130 L C 2.131 179.000 176.870 -0.002 0.000 1.081 130 L CA 1.688 56.549 54.840 0.035 0.000 0.752 130 L CB -0.811 41.312 42.059 0.105 0.000 0.896 130 L HN 0.315 nan 8.230 nan 0.000 0.433 131 Y N 0.464 120.657 120.300 -0.177 0.000 2.200 131 Y HA -0.191 4.357 4.550 -0.003 0.000 0.290 131 Y C 2.532 178.446 175.900 0.024 0.000 1.137 131 Y CA 1.827 59.838 58.100 -0.149 0.000 1.163 131 Y CB -0.242 38.107 38.460 -0.185 0.000 0.988 131 Y HN 0.179 nan 8.280 nan 0.000 0.518 132 R N -0.232 120.218 120.500 -0.084 0.000 2.093 132 R HA -0.099 4.240 4.340 -0.003 0.000 0.224 132 R C 2.139 178.435 176.300 -0.007 0.000 1.101 132 R CA 1.162 57.211 56.100 -0.085 0.000 0.979 132 R CB -0.278 29.922 30.300 -0.166 0.000 0.877 132 R HN 0.293 nan 8.270 nan 0.000 0.441 133 E N 0.723 120.898 120.200 -0.040 0.000 2.058 133 E HA -0.150 4.199 4.350 -0.003 0.000 0.194 133 E C 1.994 178.594 176.600 0.000 0.000 0.997 133 E CA 1.883 58.276 56.400 -0.012 0.000 0.801 133 E CB -0.579 29.114 29.700 -0.011 0.000 0.746 133 E HN 0.299 nan 8.360 nan 0.000 0.450 134 G N 0.915 109.693 108.800 -0.037 0.000 2.476 134 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.218 134 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.218 134 G C 1.638 176.475 174.900 -0.105 0.000 1.164 134 G CA 1.169 46.219 45.100 -0.082 0.000 0.768 134 G HN 0.313 nan 8.290 nan 0.000 0.560 135 L N 0.558 121.745 121.223 -0.060 0.000 2.012 135 L HA -0.126 4.212 4.340 -0.003 0.000 0.210 135 L C 2.865 179.820 176.870 0.141 0.000 1.073 135 L CA 1.918 56.809 54.840 0.085 0.000 0.748 135 L CB -0.449 41.709 42.059 0.164 0.000 0.891 135 L HN 0.349 nan 8.230 nan 0.000 0.431 136 K N 0.430 120.964 120.400 0.222 0.000 2.009 136 K HA -0.224 4.095 4.320 -0.003 0.000 0.210 136 K C 1.821 178.453 176.600 0.054 0.000 1.049 136 K CA 2.003 58.404 56.287 0.191 0.000 0.929 136 K CB -0.187 32.466 32.500 0.256 0.000 0.714 136 K HN 0.267 nan 8.250 nan 0.000 0.440 137 N N 0.778 119.483 118.700 0.009 0.000 2.289 137 N HA -0.116 4.622 4.740 -0.003 0.000 0.184 137 N C 1.740 177.210 175.510 -0.067 0.000 1.016 137 N CA 1.157 54.194 53.050 -0.023 0.000 0.872 137 N CB -0.111 38.360 38.487 -0.027 0.000 0.973 137 N HN 0.361 nan 8.380 nan 0.000 0.433 138 R N -1.001 119.383 120.500 -0.194 0.000 2.090 138 R HA 0.075 4.413 4.340 -0.003 0.000 0.219 138 R C 1.011 177.087 176.300 -0.373 0.000 1.100 138 R CA 0.921 56.792 56.100 -0.382 0.000 0.991 138 R CB 0.011 29.697 30.300 -1.024 0.000 0.893 138 R HN 0.273 nan 8.270 nan 0.000 0.443 139 Y N -1.095 119.214 120.300 0.015 0.000 2.452 139 Y HA 0.396 4.944 4.550 -0.002 0.000 0.262 139 Y C 0.709 176.575 175.900 -0.056 0.000 1.089 139 Y CA 0.188 58.278 58.100 -0.017 0.000 1.262 139 Y CB 1.113 39.525 38.460 -0.080 0.000 1.236 139 Y HN 0.180 nan 8.280 nan 0.000 0.512 140 G N 0.342 109.185 108.800 0.072 0.000 2.712 140 G HA2 0.122 4.081 3.960 -0.003 0.000 0.686 140 G HA3 0.122 4.081 3.960 -0.003 0.000 0.686 140 G C 0.656 175.529 174.900 -0.046 0.000 1.181 140 G CA -0.408 44.700 45.100 0.015 0.000 0.762 140 G HN 0.494 nan 8.290 nan 0.000 0.641 141 A N 1.160 123.980 122.820 -0.000 0.000 1.877 141 A HA 0.128 4.446 4.320 -0.003 0.000 0.216 141 A C 2.644 180.174 177.584 -0.089 0.000 1.186 141 A CA 2.654 54.701 52.037 0.016 0.000 0.620 141 A CB -0.386 18.718 19.000 0.173 0.000 0.822 141 A HN 1.977 nan 8.150 nan 0.000 0.443 142 L N -0.475 120.705 121.223 -0.071 0.000 1.997 142 L HA -0.252 4.086 4.340 -0.003 0.000 0.216 142 L C 2.583 179.446 176.870 -0.012 0.000 1.074 142 L CA 2.955 57.736 54.840 -0.097 0.000 0.763 142 L CB -0.472 41.441 42.059 -0.244 0.000 0.890 142 L HN 0.577 nan 8.230 nan 0.000 0.434 143 M N -1.541 118.047 119.600 -0.020 0.000 2.159 143 M HA -0.226 4.253 4.480 -0.003 0.000 0.263 143 M C 1.762 178.027 176.300 -0.060 0.000 1.063 143 M CA 1.656 56.976 55.300 0.033 0.000 1.110 143 M CB -0.165 32.388 32.600 -0.079 0.000 1.374 143 M HN 0.353 nan 8.290 nan 0.000 0.411 144 Q N -0.268 119.359 119.800 -0.289 0.000 2.482 144 Q HA -0.016 4.322 4.340 -0.003 0.000 0.209 144 Q C 1.616 177.504 176.000 -0.186 0.000 0.961 144 Q CA 1.506 57.036 55.803 -0.456 0.000 0.945 144 Q CB -0.156 27.686 28.738 -1.494 0.000 1.012 144 Q HN 0.739 nan 8.270 nan 0.000 0.515 145 T N -3.323 111.225 114.554 -0.011 0.000 3.086 145 T HA 0.250 4.598 4.350 -0.003 0.000 0.250 145 T C 0.940 175.727 174.700 0.145 0.000 1.074 145 T CA -0.255 61.916 62.100 0.119 0.000 0.988 145 T CB 0.058 68.993 68.868 0.110 0.000 0.988 145 T HN -0.012 nan 8.240 nan 0.000 0.530 146 I N 3.835 124.510 120.570 0.175 0.000 2.618 146 I HA 0.179 4.348 4.170 -0.003 0.000 0.284 146 I C 0.657 176.829 176.117 0.091 0.000 1.146 146 I CA -0.228 61.171 61.300 0.165 0.000 1.425 146 I CB 0.635 38.755 38.000 0.200 0.000 1.383 146 I HN 0.335 nan 8.210 nan 0.000 0.562 147 S N 4.417 120.173 115.700 0.094 0.000 2.593 147 S HA 0.922 5.390 4.470 -0.003 0.000 0.297 147 S C -0.247 174.369 174.600 0.027 0.000 1.112 147 S CA -0.609 57.626 58.200 0.057 0.000 1.043 147 S CB 2.166 65.442 63.200 0.126 0.000 1.054 147 S HN 0.852 nan 8.310 nan 0.000 0.516 148 G N -0.155 108.634 108.800 -0.018 0.000 2.682 148 G HA2 0.598 4.556 3.960 -0.003 0.000 0.290 148 G HA3 0.598 4.556 3.960 -0.003 0.000 0.290 148 G C -1.817 173.091 174.900 0.015 0.000 1.425 148 G CA -0.734 44.379 45.100 0.022 0.000 0.807 148 G HN 0.849 nan 8.290 nan 0.000 0.482 149 V N 0.666 120.655 119.914 0.126 0.000 2.459 149 V HA 0.451 4.569 4.120 -0.003 0.000 0.295 149 V C -0.645 175.653 176.094 0.340 0.000 1.029 149 V CA -0.634 61.763 62.300 0.162 0.000 0.874 149 V CB 1.276 33.202 31.823 0.172 0.000 0.985 149 V HN 0.733 nan 8.190 nan 0.000 0.438 150 H N 3.933 123.096 119.070 0.154 0.000 2.481 150 H HA 0.362 4.916 4.556 -0.003 0.000 0.333 150 H C -1.400 174.060 175.328 0.220 0.000 1.066 150 H CA -0.569 55.580 56.048 0.169 0.000 1.209 150 H CB 1.759 31.600 29.762 0.130 0.000 1.445 150 H HN 0.708 nan 8.280 nan 0.000 0.488 151 Y N 4.882 125.316 120.300 0.224 0.000 2.385 151 Y HA 0.216 4.764 4.550 -0.004 0.000 0.341 151 Y C -0.873 175.139 175.900 0.186 0.000 0.965 151 Y CA -0.875 57.335 58.100 0.182 0.000 1.180 151 Y CB 0.421 38.978 38.460 0.162 0.000 1.139 151 Y HN 0.575 nan 8.280 nan 0.000 0.502 152 N N 7.203 125.767 118.700 -0.226 0.000 2.421 152 N HA 0.337 5.076 4.740 -0.003 0.000 0.285 152 N C -1.798 173.523 175.510 -0.314 0.000 1.027 152 N CA -0.307 52.666 53.050 -0.128 0.000 0.918 152 N CB 2.092 40.565 38.487 -0.023 0.000 1.152 152 N HN 0.666 nan 8.380 nan 0.000 0.485 153 F N 0.988 120.780 119.950 -0.263 0.000 2.608 153 F HA 0.468 4.993 4.527 -0.002 0.000 0.309 153 F C -1.237 174.565 175.800 0.003 0.000 1.103 153 F CA -0.614 57.251 58.000 -0.226 0.000 0.954 153 F CB 1.518 40.403 39.000 -0.192 0.000 1.267 153 F HN 0.423 nan 8.300 nan 0.000 0.444 154 S N 5.610 120.862 115.700 -0.747 0.000 2.546 154 S HA 0.703 5.172 4.470 -0.003 0.000 0.272 154 S C -1.449 172.765 174.600 -0.643 0.000 1.140 154 S CA -0.905 57.043 58.200 -0.420 0.000 0.920 154 S CB 1.387 64.528 63.200 -0.098 0.000 1.083 154 S HN 0.831 nan 8.310 nan 0.000 0.476 155 L N 2.973 124.012 121.223 -0.307 0.000 2.436 155 L HA 0.488 4.826 4.340 -0.003 0.000 0.265 155 L C -1.926 174.877 176.870 -0.111 0.000 1.168 155 L CA -2.011 52.612 54.840 -0.362 0.000 0.815 155 L CB 0.444 42.143 42.059 -0.600 0.000 1.109 155 L HN 0.505 nan 8.230 nan 0.000 0.462 156 P HA 0.034 nan 4.420 nan 0.000 0.272 156 P C 0.446 177.807 177.300 0.101 0.000 1.223 156 P CA -0.484 62.613 63.100 -0.005 0.000 0.784 156 P CB 0.631 32.320 31.700 -0.018 0.000 0.923 157 M N 2.101 121.814 119.600 0.188 0.000 2.144 157 M HA -0.177 4.301 4.480 -0.003 0.000 0.260 157 M C 1.936 178.365 176.300 0.215 0.000 1.067 157 M CA 1.971 57.446 55.300 0.292 0.000 1.095 157 M CB -2.152 30.558 32.600 0.184 0.000 1.365 157 M HN 0.500 nan 8.290 nan 0.000 0.406 158 A N -1.389 121.499 122.820 0.112 0.000 2.172 158 A HA -0.147 4.172 4.320 -0.003 0.000 0.216 158 A C 2.014 179.628 177.584 0.050 0.000 1.154 158 A CA 0.686 52.767 52.037 0.073 0.000 0.701 158 A CB -0.952 18.075 19.000 0.045 0.000 0.789 158 A HN 0.439 nan 8.150 nan 0.000 0.465 159 F N -0.784 119.057 119.950 -0.182 0.000 2.128 159 F HA -0.072 4.452 4.527 -0.005 0.000 0.295 159 F C 1.853 177.491 175.800 -0.271 0.000 1.100 159 F CA 1.538 59.345 58.000 -0.322 0.000 1.260 159 F CB -0.447 38.145 39.000 -0.679 0.000 1.009 159 F HN 0.404 nan 8.300 nan 0.000 0.476 160 W N 0.795 122.167 121.300 0.119 0.000 2.388 160 W HA -0.133 4.526 4.660 -0.001 0.000 0.294 160 W C 2.464 178.941 176.519 -0.070 0.000 1.212 160 W CA 1.006 58.341 57.345 -0.016 0.000 1.271 160 W CB -0.820 28.662 29.460 0.036 0.000 1.126 160 W HN 0.065 nan 8.180 nan 0.000 0.535 161 Q N 0.495 120.395 119.800 0.167 0.000 2.050 161 Q HA -0.171 4.168 4.340 -0.003 0.000 0.202 161 Q C 2.508 178.511 176.000 0.004 0.000 0.980 161 Q CA 1.795 57.643 55.803 0.076 0.000 0.840 161 Q CB -0.727 28.054 28.738 0.071 0.000 0.898 161 Q HN 0.327 nan 8.270 nan 0.000 0.424 162 A N 1.097 123.895 122.820 -0.037 0.000 2.019 162 A HA -0.201 4.117 4.320 -0.003 0.000 0.219 162 A C 1.968 179.506 177.584 -0.077 0.000 1.164 162 A CA 1.503 53.485 52.037 -0.092 0.000 0.644 162 A CB -0.295 18.618 19.000 -0.145 0.000 0.805 162 A HN 0.195 nan 8.150 nan 0.000 0.449 163 K N -0.898 119.428 120.400 -0.124 0.000 2.076 163 K HA 0.008 4.326 4.320 -0.003 0.000 0.204 163 K C 1.559 178.048 176.600 -0.185 0.000 1.051 163 K CA 1.564 57.669 56.287 -0.304 0.000 0.949 163 K CB 0.027 32.245 32.500 -0.469 0.000 0.726 163 K HN 0.399 nan 8.250 nan 0.000 0.443 164 S N -0.775 114.875 115.700 -0.083 0.000 2.549 164 S HA 0.244 4.713 4.470 -0.003 0.000 0.225 164 S C 0.186 174.774 174.600 -0.020 0.000 1.039 164 S CA 0.064 58.236 58.200 -0.048 0.000 0.942 164 S CB 1.067 64.257 63.200 -0.016 0.000 0.881 164 S HN 0.645 nan 8.310 nan 0.000 0.503 171 D N 0.887 121.291 120.400 0.006 0.000 2.146 171 D HA 0.105 4.744 4.640 -0.003 0.000 0.209 171 D C 2.085 178.376 176.300 -0.015 0.000 0.973 171 D CA 1.708 55.709 54.000 0.001 0.000 0.860 171 D CB -0.128 40.673 40.800 0.001 0.000 1.015 171 D HN 0.431 nan 8.370 nan 0.000 0.465 172 A N 1.327 124.136 122.820 -0.017 0.000 2.042 172 A HA -0.249 4.069 4.320 -0.003 0.000 0.222 172 A C 2.106 179.639 177.584 -0.084 0.000 1.167 172 A CA 2.230 54.246 52.037 -0.034 0.000 0.649 172 A CB -0.669 18.324 19.000 -0.011 0.000 0.809 172 A HN 0.390 nan 8.150 nan 0.000 0.457 173 K N -0.770 119.590 120.400 -0.066 0.000 2.076 173 K HA -0.054 4.264 4.320 -0.003 0.000 0.204 173 K C 1.997 178.532 176.600 -0.108 0.000 1.051 173 K CA 1.503 57.734 56.287 -0.092 0.000 0.949 173 K CB -0.375 32.097 32.500 -0.046 0.000 0.726 173 K HN 0.371 nan 8.250 nan 0.000 0.443 174 E N 1.870 122.040 120.200 -0.049 0.000 2.204 174 E HA -0.191 4.157 4.350 -0.003 0.000 0.195 174 E C 1.827 178.381 176.600 -0.076 0.000 0.990 174 E CA 1.705 58.092 56.400 -0.022 0.000 0.821 174 E CB -0.463 29.268 29.700 0.052 0.000 0.750 174 E HN 0.491 nan 8.360 nan 0.000 0.477 175 K N -0.797 119.530 120.400 -0.123 0.000 2.103 175 K HA 0.125 4.444 4.320 -0.003 0.000 0.204 175 K C 2.126 178.488 176.600 -0.396 0.000 1.052 175 K CA 0.997 57.183 56.287 -0.168 0.000 0.945 175 K CB -0.165 32.263 32.500 -0.120 0.000 0.722 175 K HN 0.434 nan 8.250 nan 0.000 0.443 176 I N 0.196 120.425 120.570 -0.569 0.000 2.202 176 I HA -0.265 3.904 4.170 -0.003 0.000 0.242 176 I C 1.949 177.693 176.117 -0.621 0.000 1.091 176 I CA 1.110 61.777 61.300 -1.055 0.000 1.368 176 I CB -0.093 37.407 38.000 -0.832 0.000 1.058 176 I HN 0.050 nan 8.210 nan 0.000 0.410 177 S N 0.931 116.456 115.700 -0.293 0.000 2.382 177 S HA -0.138 4.330 4.470 -0.003 0.000 0.228 177 S C 2.228 176.775 174.600 -0.088 0.000 1.027 177 S CA 1.183 59.268 58.200 -0.191 0.000 0.991 177 S CB -0.441 62.676 63.200 -0.138 0.000 0.823 177 S HN 0.527 nan 8.310 nan 0.000 0.469 178 A N 1.634 124.446 122.820 -0.013 0.000 1.969 178 A HA 0.141 4.459 4.320 -0.003 0.000 0.218 178 A C 2.301 179.924 177.584 0.065 0.000 1.169 178 A CA 1.520 53.625 52.037 0.113 0.000 0.635 178 A CB -1.294 17.740 19.000 0.056 0.000 0.810 178 A HN 0.516 nan 8.150 nan 0.000 0.445 179 G N -1.667 107.069 108.800 -0.107 0.000 2.402 179 G HA2 -0.178 3.781 3.960 -0.003 0.000 0.216 179 G HA3 -0.178 3.781 3.960 -0.003 0.000 0.216 179 G C 1.434 176.368 174.900 0.056 0.000 1.162 179 G CA 1.144 46.255 45.100 0.017 0.000 0.777 179 G HN 0.513 nan 8.290 nan 0.000 0.539 180 Y N -0.369 119.925 120.300 -0.009 0.000 2.337 180 Y HA 0.174 4.722 4.550 -0.004 0.000 0.293 180 Y C 2.434 178.269 175.900 -0.109 0.000 1.123 180 Y CA 0.077 58.139 58.100 -0.063 0.000 1.201 180 Y CB -0.355 37.960 38.460 -0.242 0.000 1.011 180 Y HN 0.136 nan 8.280 nan 0.000 0.545 181 F N 0.073 120.099 119.950 0.125 0.000 2.171 181 F HA -0.181 4.345 4.527 -0.002 0.000 0.300 181 F C 2.592 178.442 175.800 0.083 0.000 1.090 181 F CA 1.417 59.462 58.000 0.074 0.000 1.293 181 F CB -0.707 38.342 39.000 0.081 0.000 1.013 181 F HN -0.046 nan 8.300 nan 0.000 0.486 182 R N 0.454 121.110 120.500 0.259 0.000 2.091 182 R HA -0.153 4.186 4.340 -0.003 0.000 0.238 182 R C 2.087 178.476 176.300 0.149 0.000 1.136 182 R CA 1.788 57.992 56.100 0.172 0.000 0.959 182 R CB -0.675 29.697 30.300 0.119 0.000 0.856 182 R HN 0.194 nan 8.270 nan 0.000 0.437 183 V N 1.392 121.392 119.914 0.143 0.000 2.295 183 V HA -0.254 3.864 4.120 -0.003 0.000 0.246 183 V C 2.427 178.616 176.094 0.159 0.000 1.049 183 V CA 1.947 64.320 62.300 0.122 0.000 1.024 183 V CB -0.339 31.577 31.823 0.156 0.000 0.648 183 V HN 0.332 nan 8.190 nan 0.000 0.447 184 I N -0.677 119.970 120.570 0.129 0.000 2.286 184 I HA -0.238 3.931 4.170 -0.003 0.000 0.248 184 I C 2.743 179.011 176.117 0.251 0.000 1.115 184 I CA 1.489 62.834 61.300 0.076 0.000 1.392 184 I CB -0.371 37.520 38.000 -0.182 0.000 1.065 184 I HN 0.219 nan 8.210 nan 0.000 0.418 185 R N 0.369 121.009 120.500 0.232 0.000 2.081 185 R HA -0.133 4.205 4.340 -0.003 0.000 0.235 185 R C 1.983 178.479 176.300 0.326 0.000 1.131 185 R CA 1.326 57.585 56.100 0.265 0.000 0.960 185 R CB -0.408 30.019 30.300 0.212 0.000 0.856 185 R HN 0.380 nan 8.270 nan 0.000 0.436 186 N N 0.025 118.915 118.700 0.317 0.000 2.331 186 N HA -0.147 4.591 4.740 -0.003 0.000 0.180 186 N C 1.420 177.233 175.510 0.505 0.000 1.019 186 N CA 0.845 54.150 53.050 0.424 0.000 0.881 186 N CB -0.159 38.502 38.487 0.290 0.000 0.972 186 N HN 0.270 nan 8.380 nan 0.000 0.435 187 Y N 0.250 120.732 120.300 0.302 0.000 2.184 187 Y HA -0.176 4.372 4.550 -0.003 0.000 0.290 187 Y C 1.869 178.028 175.900 0.431 0.000 1.129 187 Y CA 1.420 59.724 58.100 0.341 0.000 1.144 187 Y CB -0.496 38.083 38.460 0.199 0.000 0.995 187 Y HN -0.028 nan 8.280 nan 0.000 0.513 188 Y N 0.328 120.893 120.300 0.442 0.000 2.256 188 Y HA -0.262 4.287 4.550 -0.003 0.000 0.288 188 Y C 2.584 178.717 175.900 0.388 0.000 1.155 188 Y CA 2.026 60.348 58.100 0.370 0.000 1.203 188 Y CB -0.213 38.395 38.460 0.247 0.000 0.980 188 Y HN 0.064 nan 8.280 nan 0.000 0.530 189 R N -1.702 118.973 120.500 0.292 0.000 2.062 189 R HA -0.038 4.301 4.340 -0.003 0.000 0.226 189 R C 0.862 176.919 176.300 -0.404 0.000 1.125 189 R CA 1.446 57.431 56.100 -0.192 0.000 0.966 189 R CB -0.186 29.686 30.300 -0.713 0.000 0.861 189 R HN 0.235 nan 8.270 nan 0.000 0.433 190 F N -1.759 118.289 119.950 0.164 0.000 2.706 190 F HA 0.329 4.855 4.527 -0.002 0.000 0.313 190 F C 1.735 177.035 175.800 -0.832 0.000 1.096 190 F CA -0.308 57.527 58.000 -0.275 0.000 1.219 190 F CB 0.542 39.566 39.000 0.040 0.000 1.051 190 F HN 0.022 nan 8.300 nan 0.000 0.568 191 G N 0.858 109.376 108.800 -0.470 0.000 2.598 191 G HA2 -0.191 3.768 3.960 -0.003 0.000 0.215 191 G HA3 -0.191 3.768 3.960 -0.003 0.000 0.215 191 G C 1.393 175.479 174.900 -1.356 0.000 1.131 191 G CA 0.394 45.024 45.100 -0.784 0.000 0.785 191 G HN 0.595 nan 8.290 nan 0.000 0.539 192 W N 0.271 120.622 121.300 -1.582 0.000 2.387 192 W HA -0.103 4.556 4.660 -0.001 0.000 0.272 192 W C 1.633 177.758 176.519 -0.657 0.000 1.224 192 W CA 0.483 56.948 57.345 -1.466 0.000 1.210 192 W CB -1.248 27.558 29.460 -1.090 0.000 1.125 192 W HN 0.082 nan 8.180 nan 0.000 0.572 193 V N 2.552 121.896 119.914 -0.950 0.000 2.370 193 V HA -0.334 3.784 4.120 -0.003 0.000 0.252 193 V C 2.283 178.165 176.094 -0.354 0.000 1.068 193 V CA 2.337 64.291 62.300 -0.576 0.000 1.061 193 V CB -0.424 30.901 31.823 -0.829 0.000 0.656 193 V HN 0.140 nan 8.190 nan 0.000 0.455 194 I N 0.109 120.452 120.570 -0.379 0.000 2.142 194 I HA -0.116 4.052 4.170 -0.003 0.000 0.240 194 I C -0.084 175.985 176.117 -0.081 0.000 1.078 194 I CA 1.887 63.099 61.300 -0.146 0.000 1.343 194 I CB -1.473 36.564 38.000 0.062 0.000 1.046 194 I HN 0.351 nan 8.210 nan 0.000 0.405 195 P HA -0.227 nan 4.420 nan 0.000 0.216 195 P C 1.538 178.843 177.300 0.007 0.000 1.150 195 P CA 1.514 64.660 63.100 0.076 0.000 0.837 195 P CB -0.166 31.627 31.700 0.155 0.000 0.786 196 Y N 0.472 120.694 120.300 -0.131 0.000 2.114 196 Y HA -0.179 4.369 4.550 -0.003 0.000 0.284 196 Y C 2.126 177.819 175.900 -0.345 0.000 1.143 196 Y CA 1.632 59.636 58.100 -0.161 0.000 1.135 196 Y CB -1.041 37.370 38.460 -0.081 0.000 0.980 196 Y HN -0.215 nan 8.280 nan 0.000 0.499 197 L N -1.919 118.942 121.223 -0.604 0.000 2.068 197 L HA -0.119 4.219 4.340 -0.003 0.000 0.204 197 L C 1.315 177.563 176.870 -1.035 0.000 1.076 197 L CA 1.037 55.224 54.840 -1.089 0.000 0.753 197 L CB -0.351 40.677 42.059 -1.718 0.000 0.910 197 L HN 0.132 nan 8.230 nan 0.000 0.439 198 F N -0.552 119.105 119.950 -0.488 0.000 2.706 198 F HA 0.337 4.862 4.527 -0.003 0.000 0.313 198 F C 1.471 177.242 175.800 -0.048 0.000 1.096 198 F CA -1.069 56.588 58.000 -0.572 0.000 1.219 198 F CB -0.792 37.913 39.000 -0.492 0.000 1.051 198 F HN -0.158 nan 8.300 nan 0.000 0.568 199 G N 0.760 109.618 108.800 0.096 0.000 2.305 199 G HA2 0.332 4.291 3.960 -0.003 0.000 0.243 199 G HA3 0.332 4.291 3.960 -0.003 0.000 0.243 199 G C 0.388 175.418 174.900 0.216 0.000 1.288 199 G CA 0.419 45.610 45.100 0.153 0.000 0.901 199 G HN 0.381 nan 8.290 nan 0.000 0.516 200 A N 1.582 124.521 122.820 0.198 0.000 2.573 200 A HA 0.554 4.873 4.320 -0.003 0.000 0.269 200 A C 0.709 178.333 177.584 0.067 0.000 0.901 200 A CA 0.301 52.433 52.037 0.158 0.000 1.066 200 A CB 0.198 19.297 19.000 0.165 0.000 1.221 200 A HN 1.404 nan 8.150 nan 0.000 0.483 201 S N -0.438 115.307 115.700 0.075 0.000 2.472 201 S HA 0.340 4.809 4.470 -0.003 0.000 0.191 201 S C -2.140 172.504 174.600 0.073 0.000 1.244 201 S CA -0.665 57.564 58.200 0.049 0.000 1.227 201 S CB 0.763 63.986 63.200 0.039 0.000 1.381 201 S HN 0.206 nan 8.310 nan 0.000 0.394 202 P HA 0.260 nan 4.420 nan 0.000 0.236 202 P C 0.359 177.764 177.300 0.174 0.000 1.177 202 P CA 0.475 63.640 63.100 0.110 0.000 0.773 202 P CB 0.129 31.875 31.700 0.077 0.000 0.878 203 A N 0.623 123.527 122.820 0.140 0.000 2.401 203 A HA 0.765 5.083 4.320 -0.003 0.000 0.310 203 A C -0.311 177.365 177.584 0.153 0.000 1.075 203 A CA -0.867 51.292 52.037 0.203 0.000 0.746 203 A CB 1.104 20.176 19.000 0.120 0.000 1.277 203 A HN 0.108 nan 8.150 nan 0.000 0.425 204 I N -0.780 119.915 120.570 0.208 0.000 2.894 204 I HA 0.728 4.897 4.170 -0.003 0.000 0.302 204 I C 0.048 176.301 176.117 0.226 0.000 1.188 204 I CA -0.718 60.664 61.300 0.137 0.000 1.014 204 I CB 2.236 40.263 38.000 0.046 0.000 1.242 204 I HN 0.636 nan 8.210 nan 0.000 0.430 205 S N 2.132 117.994 115.700 0.271 0.000 2.600 205 S HA 0.167 4.635 4.470 -0.003 0.000 0.265 205 S C 1.175 175.867 174.600 0.153 0.000 1.325 205 S CA 0.053 58.396 58.200 0.238 0.000 1.002 205 S CB 1.320 64.629 63.200 0.181 0.000 0.921 205 S HN 0.892 nan 8.310 nan 0.000 0.554 206 S N 1.729 117.482 115.700 0.089 0.000 2.440 206 S HA -0.151 4.317 4.470 -0.003 0.000 0.240 206 S C 1.785 176.291 174.600 -0.157 0.000 1.014 206 S CA 1.249 59.369 58.200 -0.133 0.000 0.980 206 S CB -1.158 62.035 63.200 -0.012 0.000 0.775 206 S HN 0.742 nan 8.310 nan 0.000 0.499 207 S N 1.655 117.278 115.700 -0.128 0.000 2.399 207 S HA 0.033 4.502 4.470 -0.003 0.000 0.231 207 S C 1.181 175.539 174.600 -0.402 0.000 1.022 207 S CA 1.089 59.119 58.200 -0.283 0.000 0.983 207 S CB -0.584 62.389 63.200 -0.378 0.000 0.803 207 S HN 0.626 nan 8.310 nan 0.000 0.480 208 F N 1.303 121.184 119.950 -0.116 0.000 2.811 208 F HA 0.328 4.853 4.527 -0.002 0.000 0.301 208 F C 0.939 176.635 175.800 -0.173 0.000 1.151 208 F CA 0.114 58.048 58.000 -0.109 0.000 1.412 208 F CB -0.302 38.656 39.000 -0.070 0.000 1.113 208 F HN 0.069 nan 8.300 nan 0.000 0.579 215 S N 0.450 116.211 115.700 0.101 0.000 2.575 215 S HA 0.266 4.734 4.470 -0.003 0.000 0.215 215 S C 0.715 175.367 174.600 0.086 0.000 0.966 215 S CA -0.486 57.764 58.200 0.082 0.000 0.911 215 S CB -0.544 62.690 63.200 0.057 0.000 0.780 215 S HN 0.654 nan 8.310 nan 0.000 0.514 216 L N 3.383 124.679 121.223 0.123 0.000 2.455 216 L HA 0.232 4.571 4.340 -0.003 0.000 0.272 216 L C -1.976 174.912 176.870 0.030 0.000 1.174 216 L CA -1.607 53.261 54.840 0.048 0.000 0.869 216 L CB -0.020 42.053 42.059 0.024 0.000 1.130 216 L HN 0.010 nan 8.230 nan 0.000 0.474 217 P HA 0.052 nan 4.420 nan 0.000 0.235 217 P C -0.429 176.786 177.300 -0.141 0.000 1.765 217 P CA -0.090 62.969 63.100 -0.068 0.000 1.034 217 P CB -0.396 31.255 31.700 -0.081 0.000 1.984 218 F N 1.021 120.958 119.950 -0.022 0.000 2.506 218 F HA 0.124 4.649 4.527 -0.003 0.000 0.351 218 F C 1.552 177.274 175.800 -0.130 0.000 1.136 218 F CA 0.697 58.676 58.000 -0.036 0.000 1.298 218 F CB 0.678 39.749 39.000 0.118 0.000 1.145 218 F HN 0.170 nan 8.300 nan 0.000 0.593 219 E N 0.017 120.108 120.200 -0.180 0.000 2.412 219 E HA 0.527 4.875 4.350 -0.003 0.000 0.255 219 E C -1.268 175.112 176.600 -0.367 0.000 0.933 219 E CA -1.187 54.975 56.400 -0.396 0.000 0.823 219 E CB 2.133 31.388 29.700 -0.741 0.000 1.352 219 E HN 0.183 nan 8.360 nan 0.000 0.406 220 K N 0.629 120.890 120.400 -0.232 0.000 2.482 220 K HA 0.377 4.695 4.320 -0.003 0.000 0.251 220 K C -0.638 176.023 176.600 0.101 0.000 0.936 220 K CA -0.429 55.768 56.287 -0.150 0.000 0.791 220 K CB 1.559 33.871 32.500 -0.313 0.000 1.213 220 K HN 0.724 nan 8.250 nan 0.000 0.428 221 T N -0.297 114.335 114.554 0.130 0.000 2.810 221 T HA 0.351 4.700 4.350 -0.003 0.000 0.277 221 T C 0.964 175.674 174.700 0.015 0.000 0.973 221 T CA -0.216 61.932 62.100 0.080 0.000 0.949 221 T CB 0.743 69.628 68.868 0.030 0.000 1.075 221 T HN 0.571 nan 8.240 nan 0.000 0.537 222 E N 0.384 120.590 120.200 0.011 0.000 2.112 222 E HA 0.015 4.364 4.350 -0.003 0.000 0.190 222 E C 2.217 178.826 176.600 0.016 0.000 0.979 222 E CA 0.789 57.193 56.400 0.007 0.000 0.814 222 E CB -0.494 29.209 29.700 0.005 0.000 0.762 222 E HN 0.627 nan 8.360 nan 0.000 0.460 223 S N -0.536 115.179 115.700 0.024 0.000 2.660 223 S HA 0.152 4.620 4.470 -0.003 0.000 0.223 223 S C 1.262 175.904 174.600 0.071 0.000 0.963 223 S CA 0.666 58.896 58.200 0.050 0.000 0.932 223 S CB 0.173 63.405 63.200 0.053 0.000 0.775 223 S HN 0.491 nan 8.310 nan 0.000 0.531 224 G N 0.881 109.707 108.800 0.043 0.000 2.176 224 G HA2 -0.193 3.766 3.960 -0.003 0.000 0.232 224 G HA3 -0.193 3.766 3.960 -0.003 0.000 0.232 224 G C 0.049 174.984 174.900 0.058 0.000 0.986 224 G CA -0.298 44.828 45.100 0.044 0.000 0.643 224 G HN 0.319 nan 8.290 nan 0.000 0.522 225 M N 0.257 119.899 119.600 0.070 0.000 2.235 225 M HA 0.499 4.978 4.480 -0.003 0.000 0.351 225 M C 0.152 176.550 176.300 0.163 0.000 1.178 225 M CA -0.597 54.795 55.300 0.153 0.000 1.143 225 M CB 0.369 33.047 32.600 0.130 0.000 1.530 225 M HN 0.098 nan 8.290 nan 0.000 0.461 226 Y N 2.655 123.063 120.300 0.180 0.000 2.334 226 Y HA 0.467 5.016 4.550 -0.003 0.000 0.328 226 Y C -0.202 175.946 175.900 0.413 0.000 1.130 226 Y CA -0.248 57.987 58.100 0.225 0.000 1.163 226 Y CB 0.846 39.335 38.460 0.049 0.000 1.207 226 Y HN 0.567 nan 8.280 nan 0.000 0.471 227 Y N -0.186 120.369 120.300 0.425 0.000 2.609 227 Y HA 0.739 5.287 4.550 -0.003 0.000 0.336 227 Y C -2.266 173.693 175.900 0.097 0.000 1.129 227 Y CA -2.038 56.236 58.100 0.290 0.000 1.040 227 Y CB 0.799 39.326 38.460 0.112 0.000 1.310 227 Y HN 0.410 nan 8.280 nan 0.000 0.460 228 L N 3.898 125.121 121.223 -0.000 0.000 2.295 228 L HA 0.494 4.832 4.340 -0.003 0.000 0.285 228 L C -1.598 175.278 176.870 0.010 0.000 1.035 228 L CA -1.962 52.741 54.840 -0.229 0.000 0.806 228 L CB 2.117 43.974 42.059 -0.337 0.000 1.214 228 L HN 0.564 nan 8.230 nan 0.000 0.426 229 P HA -0.125 nan 4.420 nan 0.000 0.222 229 P C 0.379 177.508 177.300 -0.285 0.000 1.153 229 P CA 1.276 64.264 63.100 -0.187 0.000 0.798 229 P CB 0.159 31.523 31.700 -0.559 0.000 0.796 230 Y N -0.706 119.629 120.300 0.059 0.000 2.636 230 Y HA 0.530 5.079 4.550 -0.003 0.000 0.260 230 Y C 1.300 177.222 175.900 0.037 0.000 1.177 230 Y CA -1.325 56.798 58.100 0.039 0.000 1.209 230 Y CB -0.672 37.804 38.460 0.026 0.000 1.166 230 Y HN -0.099 nan 8.280 nan 0.000 0.531 231 A N 0.339 123.240 122.820 0.135 0.000 2.332 231 A HA 0.476 4.794 4.320 -0.003 0.000 0.258 231 A C 1.300 178.943 177.584 0.098 0.000 1.087 231 A CA 0.547 52.649 52.037 0.108 0.000 0.802 231 A CB 0.406 19.455 19.000 0.082 0.000 1.042 231 A HN 0.387 nan 8.150 nan 0.000 0.489 232 T N -2.467 112.145 114.554 0.097 0.000 3.151 232 T HA 0.290 4.639 4.350 -0.003 0.000 0.239 232 T C 0.691 175.452 174.700 0.102 0.000 0.979 232 T CA 0.789 62.935 62.100 0.077 0.000 1.194 232 T CB -0.081 68.822 68.868 0.057 0.000 0.982 232 T HN 0.993 nan 8.240 nan 0.000 0.428 233 S N 0.391 116.166 115.700 0.125 0.000 2.383 233 S HA 0.496 4.964 4.470 -0.003 0.000 0.196 233 S C 0.490 175.172 174.600 0.136 0.000 1.364 233 S CA -0.715 57.566 58.200 0.135 0.000 1.212 233 S CB -0.038 63.261 63.200 0.166 0.000 1.171 233 S HN 0.416 nan 8.310 nan 0.000 0.456 234 L N 3.253 124.542 121.223 0.109 0.000 2.291 234 L HA 0.061 4.400 4.340 -0.003 0.000 0.214 234 L C 2.655 179.566 176.870 0.069 0.000 1.120 234 L CA 0.769 55.670 54.840 0.102 0.000 0.799 234 L CB -0.297 41.823 42.059 0.103 0.000 0.925 234 L HN 0.615 nan 8.230 nan 0.000 0.446 235 R N 1.117 121.650 120.500 0.056 0.000 2.139 235 R HA -0.167 4.171 4.340 -0.003 0.000 0.243 235 R C 1.790 178.159 176.300 0.116 0.000 1.145 235 R CA 1.432 57.567 56.100 0.058 0.000 0.976 235 R CB -0.139 30.202 30.300 0.068 0.000 0.866 235 R HN 0.376 nan 8.270 nan 0.000 0.449 236 L N 1.113 122.422 121.223 0.143 0.000 2.592 236 L HA 0.149 4.488 4.340 -0.003 0.000 0.227 236 L C 0.943 177.909 176.870 0.159 0.000 1.127 236 L CA -0.182 54.758 54.840 0.167 0.000 0.884 236 L CB 0.126 42.321 42.059 0.228 0.000 1.065 236 L HN 0.229 nan 8.230 nan 0.000 0.457 237 S N -1.705 114.081 115.700 0.143 0.000 2.671 237 S HA 0.119 4.588 4.470 -0.003 0.000 0.272 237 S C 0.761 175.436 174.600 0.126 0.000 1.174 237 S CA -0.615 57.670 58.200 0.140 0.000 1.004 237 S CB 0.928 64.214 63.200 0.145 0.000 1.077 237 S HN 0.086 nan 8.310 nan 0.000 0.553 238 D N 0.259 120.734 120.400 0.125 0.000 2.347 238 D HA 0.071 4.709 4.640 -0.003 0.000 0.215 238 D C 1.558 177.927 176.300 0.115 0.000 0.976 238 D CA 0.552 54.620 54.000 0.114 0.000 0.884 238 D CB -0.280 40.584 40.800 0.108 0.000 0.915 238 D HN 0.429 nan 8.370 nan 0.000 0.526 239 L N -0.001 121.298 121.223 0.126 0.000 2.492 239 L HA 0.169 4.508 4.340 -0.003 0.000 0.223 239 L C 1.763 178.709 176.870 0.126 0.000 1.132 239 L CA 0.098 55.019 54.840 0.136 0.000 0.850 239 L CB -0.051 42.094 42.059 0.144 0.000 0.966 239 L HN -0.042 nan 8.230 nan 0.000 0.454 240 G N -1.602 107.247 108.800 0.081 0.000 3.227 240 G HA2 -0.005 3.953 3.960 -0.003 0.000 0.171 240 G HA3 -0.005 3.953 3.960 -0.003 0.000 0.171 240 G C -0.936 174.017 174.900 0.088 0.000 1.463 240 G CA -0.324 44.802 45.100 0.044 0.000 1.016 240 G HN -0.016 nan 8.290 nan 0.000 0.594 241 Y N 2.496 122.785 120.300 -0.018 0.000 2.636 241 Y HA 0.363 4.911 4.550 -0.002 0.000 0.334 241 Y C 0.453 176.327 175.900 -0.043 0.000 1.286 241 Y CA -0.413 57.642 58.100 -0.076 0.000 1.688 241 Y CB -0.634 37.747 38.460 -0.132 0.000 1.662 241 Y HN 0.129 nan 8.280 nan 0.000 0.465 242 T N 3.094 117.606 114.554 -0.070 0.000 2.884 242 T HA 0.033 4.382 4.350 -0.003 0.000 0.298 242 T C 0.727 175.482 174.700 0.093 0.000 0.998 242 T CA -0.674 61.453 62.100 0.045 0.000 1.124 242 T CB 0.421 69.334 68.868 0.076 0.000 0.931 242 T HN 0.649 nan 8.240 nan 0.000 0.531 243 N N 0.191 118.993 118.700 0.170 0.000 2.389 243 N HA 0.138 4.876 4.740 -0.003 0.000 0.260 243 N C 1.089 176.705 175.510 0.177 0.000 1.191 243 N CA -0.450 52.733 53.050 0.221 0.000 0.885 243 N CB -0.198 38.446 38.487 0.260 0.000 1.162 243 N HN 0.564 nan 8.380 nan 0.000 0.512 244 K N 0.766 121.261 120.400 0.160 0.000 2.025 244 K HA -0.090 4.229 4.320 -0.003 0.000 0.207 244 K C 2.066 178.740 176.600 0.124 0.000 1.049 244 K CA 1.693 58.057 56.287 0.128 0.000 0.933 244 K CB -1.460 31.109 32.500 0.114 0.000 0.714 244 K HN 0.555 nan 8.250 nan 0.000 0.438 245 S N 0.672 116.469 115.700 0.162 0.000 2.537 245 S HA -0.164 4.304 4.470 -0.003 0.000 0.240 245 S C 1.550 176.238 174.600 0.146 0.000 0.981 245 S CA 1.350 59.637 58.200 0.146 0.000 0.948 245 S CB -0.231 63.106 63.200 0.230 0.000 0.759 245 S HN 0.715 nan 8.310 nan 0.000 0.531 246 Q N 0.275 120.165 119.800 0.151 0.000 2.188 246 Q HA 0.412 4.751 4.340 -0.003 0.000 0.212 246 Q C 2.125 178.180 176.000 0.092 0.000 0.846 246 Q CA 0.395 56.270 55.803 0.120 0.000 0.989 246 Q CB 0.122 28.934 28.738 0.124 0.000 1.114 246 Q HN 0.725 nan 8.270 nan 0.000 0.488 247 S N 1.790 117.540 115.700 0.084 0.000 2.400 247 S HA -0.170 4.299 4.470 -0.003 0.000 0.232 247 S C 1.753 176.380 174.600 0.045 0.000 1.025 247 S CA 1.407 59.649 58.200 0.069 0.000 0.993 247 S CB -0.157 63.081 63.200 0.062 0.000 0.808 247 S HN 0.220 nan 8.310 nan 0.000 0.478 248 N N 0.770 119.489 118.700 0.032 0.000 2.422 248 N HA 0.172 4.911 4.740 -0.003 0.000 0.181 248 N C 1.269 176.780 175.510 0.002 0.000 1.080 248 N CA 0.103 53.161 53.050 0.014 0.000 0.893 248 N CB -0.160 38.331 38.487 0.008 0.000 0.973 248 N HN 0.467 nan 8.380 nan 0.000 0.456 249 L N 0.383 121.610 121.223 0.006 0.000 2.450 249 L HA -0.107 4.232 4.340 -0.003 0.000 0.225 249 L C 1.203 178.045 176.870 -0.046 0.000 1.145 249 L CA 0.776 55.606 54.840 -0.016 0.000 0.801 249 L CB -0.928 41.125 42.059 -0.010 0.000 0.924 249 L HN 0.221 nan 8.230 nan 0.000 0.447 250 G N 0.942 109.715 108.800 -0.044 0.000 2.321 250 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.287 250 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.287 250 G C 0.171 174.998 174.900 -0.121 0.000 1.018 250 G CA 0.122 45.181 45.100 -0.068 0.000 0.855 250 G HN 0.350 nan 8.290 nan 0.000 0.507 251 I N 1.386 121.866 120.570 -0.150 0.000 2.496 251 I HA 0.417 4.586 4.170 -0.003 0.000 0.285 251 I C 1.254 177.137 176.117 -0.390 0.000 1.080 251 I CA 0.759 61.906 61.300 -0.255 0.000 1.404 251 I CB 1.070 38.925 38.000 -0.241 0.000 1.403 251 I HN 0.353 nan 8.210 nan 0.000 0.539 252 T N 2.552 116.854 114.554 -0.420 0.000 2.940 252 T HA 0.561 4.909 4.350 -0.003 0.000 0.288 252 T C -0.350 173.967 174.700 -0.638 0.000 1.045 252 T CA -0.518 61.299 62.100 -0.473 0.000 1.018 252 T CB 1.338 70.062 68.868 -0.239 0.000 1.151 252 T HN 0.217 nan 8.240 nan 0.000 0.529 253 F N 1.334 121.190 119.950 -0.157 0.000 2.679 253 F HA 0.455 4.981 4.527 -0.002 0.000 0.354 253 F C 1.087 176.611 175.800 -0.459 0.000 1.423 253 F CA -1.076 56.724 58.000 -0.333 0.000 1.141 253 F CB 0.009 39.000 39.000 -0.013 0.000 1.168 253 F HN 0.494 nan 8.300 nan 0.000 0.530 254 N N -0.296 118.185 118.700 -0.365 0.000 2.463 254 N HA 0.018 4.756 4.740 -0.003 0.000 0.183 254 N C -0.165 175.179 175.510 -0.277 0.000 1.064 254 N CA 0.452 53.371 53.050 -0.220 0.000 0.879 254 N CB 1.013 39.438 38.487 -0.104 0.000 1.148 254 N HN 0.300 nan 8.380 nan 0.000 0.451 255 D N 0.275 120.422 120.400 -0.421 0.000 2.934 255 D HA 0.066 4.704 4.640 -0.003 0.000 0.230 255 D C 0.645 176.833 176.300 -0.186 0.000 1.204 255 D CA -0.493 53.403 54.000 -0.174 0.000 0.873 255 D CB 2.506 43.298 40.800 -0.013 0.000 1.645 255 D HN -0.181 nan 8.370 nan 0.000 0.502 256 L N 4.875 126.173 121.223 0.125 0.000 1.989 256 L HA -0.187 4.151 4.340 -0.003 0.000 0.211 256 L C 1.524 178.414 176.870 0.032 0.000 1.071 256 L CA 1.813 56.800 54.840 0.244 0.000 0.749 256 L CB -0.823 41.206 42.059 -0.050 0.000 0.890 256 L HN 0.551 nan 8.230 nan 0.000 0.431 257 Y N -0.014 120.363 120.300 0.129 0.000 2.224 257 Y HA -0.192 4.357 4.550 -0.002 0.000 0.289 257 Y C 2.658 178.573 175.900 0.026 0.000 1.146 257 Y CA 1.624 59.766 58.100 0.070 0.000 1.182 257 Y CB -0.601 37.881 38.460 0.036 0.000 0.983 257 Y HN 0.324 nan 8.280 nan 0.000 0.524 258 E N -0.827 119.452 120.200 0.133 0.000 2.077 258 E HA -0.248 4.100 4.350 -0.003 0.000 0.193 258 E C 1.894 178.475 176.600 -0.032 0.000 0.989 258 E CA 1.311 57.722 56.400 0.018 0.000 0.800 258 E CB -0.335 29.343 29.700 -0.037 0.000 0.746 258 E HN 0.582 nan 8.360 nan 0.000 0.452 259 Y N 0.303 120.524 120.300 -0.133 0.000 2.133 259 Y HA -0.213 4.335 4.550 -0.002 0.000 0.287 259 Y C 1.996 177.876 175.900 -0.033 0.000 1.134 259 Y CA 1.327 59.345 58.100 -0.137 0.000 1.133 259 Y CB -0.421 37.993 38.460 -0.078 0.000 0.987 259 Y HN -0.155 nan 8.280 nan 0.000 0.502 260 V N 0.994 120.885 119.914 -0.038 0.000 2.407 260 V HA -0.328 3.790 4.120 -0.003 0.000 0.248 260 V C 2.734 178.749 176.094 -0.131 0.000 1.055 260 V CA 1.758 63.997 62.300 -0.102 0.000 1.049 260 V CB -1.666 30.196 31.823 0.064 0.000 0.662 260 V HN 0.610 nan 8.190 nan 0.000 0.455 261 A N 0.635 123.415 122.820 -0.066 0.000 1.883 261 A HA -0.140 4.178 4.320 -0.003 0.000 0.217 261 A C 2.426 179.941 177.584 -0.114 0.000 1.186 261 A CA 2.096 54.099 52.037 -0.056 0.000 0.624 261 A CB -1.242 17.746 19.000 -0.019 0.000 0.822 261 A HN 0.536 nan 8.150 nan 0.000 0.444 262 G N -0.711 107.982 108.800 -0.178 0.000 2.422 262 G HA2 -0.045 3.913 3.960 -0.003 0.000 0.218 262 G HA3 -0.045 3.913 3.960 -0.003 0.000 0.218 262 G C 1.459 176.218 174.900 -0.235 0.000 1.140 262 G CA 1.117 46.096 45.100 -0.202 0.000 0.775 262 G HN 0.467 nan 8.290 nan 0.000 0.545 263 L N 0.317 121.332 121.223 -0.347 0.000 2.072 263 L HA 0.221 4.560 4.340 -0.003 0.000 0.205 263 L C 2.642 179.421 176.870 -0.150 0.000 1.079 263 L CA 1.817 56.478 54.840 -0.298 0.000 0.752 263 L CB -0.452 41.352 42.059 -0.425 0.000 0.906 263 L HN 0.076 nan 8.230 nan 0.000 0.436 264 K N -0.890 119.435 120.400 -0.126 0.000 2.057 264 K HA -0.232 4.087 4.320 -0.003 0.000 0.207 264 K C 2.194 178.760 176.600 -0.057 0.000 1.049 264 K CA 1.724 57.969 56.287 -0.070 0.000 0.931 264 K CB -0.156 32.312 32.500 -0.053 0.000 0.714 264 K HN 0.452 nan 8.250 nan 0.000 0.440 265 Q N 0.009 119.768 119.800 -0.067 0.000 2.170 265 Q HA -0.129 4.210 4.340 -0.003 0.000 0.203 265 Q C 1.831 177.807 176.000 -0.040 0.000 0.976 265 Q CA 1.319 57.092 55.803 -0.050 0.000 0.858 265 Q CB -0.001 28.702 28.738 -0.057 0.000 0.907 265 Q HN 0.347 nan 8.270 nan 0.000 0.433 266 A N 0.376 123.166 122.820 -0.050 0.000 1.968 266 A HA -0.104 4.215 4.320 -0.003 0.000 0.217 266 A C 1.733 179.315 177.584 -0.004 0.000 1.169 266 A CA 0.715 52.736 52.037 -0.026 0.000 0.638 266 A CB -0.269 18.709 19.000 -0.036 0.000 0.812 266 A HN 0.391 nan 8.150 nan 0.000 0.446 267 I N -0.152 120.412 120.570 -0.011 0.000 2.756 267 I HA -0.128 4.041 4.170 -0.003 0.000 0.262 267 I C 1.890 178.013 176.117 0.010 0.000 1.225 267 I CA 1.343 62.646 61.300 0.005 0.000 1.472 267 I CB -0.913 37.086 38.000 -0.002 0.000 1.094 267 I HN 0.373 nan 8.210 nan 0.000 0.454 268 K N -0.205 120.195 120.400 0.001 0.000 2.287 268 K HA 0.100 4.418 4.320 -0.003 0.000 0.199 268 K C 0.594 177.200 176.600 0.010 0.000 1.061 268 K CA 0.132 56.420 56.287 0.002 0.000 0.976 268 K CB 0.067 32.562 32.500 -0.009 0.000 0.898 268 K HN 0.127 nan 8.250 nan 0.000 0.492 269 T N 5.033 119.593 114.554 0.010 0.000 2.778 269 T HA 0.017 4.366 4.350 -0.003 0.000 0.282 269 T C -2.533 172.186 174.700 0.030 0.000 0.983 269 T CA -0.702 61.407 62.100 0.014 0.000 1.193 269 T CB 0.255 69.130 68.868 0.013 0.000 0.938 269 T HN -0.027 nan 8.240 nan 0.000 0.523 270 P HA 0.152 nan 4.420 nan 0.000 0.267 270 P C -0.519 176.802 177.300 0.034 0.000 1.200 270 P CA -0.197 62.921 63.100 0.031 0.000 0.772 270 P CB 0.538 32.247 31.700 0.015 0.000 0.855 271 S N 1.298 117.030 115.700 0.052 0.000 2.733 271 S HA 0.127 4.595 4.470 -0.003 0.000 0.307 271 S C 0.918 175.499 174.600 -0.031 0.000 1.127 271 S CA -0.563 57.641 58.200 0.007 0.000 1.097 271 S CB 0.113 63.343 63.200 0.050 0.000 1.003 271 S HN 0.453 nan 8.310 nan 0.000 0.477 272 E N 2.482 122.650 120.200 -0.054 0.000 2.209 272 E HA -0.200 4.149 4.350 -0.003 0.000 0.196 272 E C 1.248 177.797 176.600 -0.084 0.000 0.993 272 E CA 1.137 57.507 56.400 -0.050 0.000 0.819 272 E CB 0.168 29.841 29.700 -0.045 0.000 0.745 272 E HN 0.753 nan 8.360 nan 0.000 0.477 273 E N -0.700 119.391 120.200 -0.181 0.000 2.152 273 E HA -0.141 4.207 4.350 -0.003 0.000 0.192 273 E C 1.249 177.729 176.600 -0.200 0.000 0.983 273 E CA 1.009 57.263 56.400 -0.243 0.000 0.818 273 E CB -0.081 29.391 29.700 -0.379 0.000 0.758 273 E HN 0.325 nan 8.360 nan 0.000 0.467 274 Y N -0.439 119.832 120.300 -0.047 0.000 2.420 274 Y HA 0.261 4.809 4.550 -0.003 0.000 0.292 274 Y C 2.101 177.979 175.900 -0.037 0.000 1.119 274 Y CA 0.460 58.527 58.100 -0.056 0.000 1.229 274 Y CB -0.899 37.523 38.460 -0.064 0.000 1.026 274 Y HN 0.103 nan 8.280 nan 0.000 0.554 275 A N 0.501 123.383 122.820 0.103 0.000 1.948 275 A HA -0.281 4.037 4.320 -0.003 0.000 0.220 275 A C 2.268 179.873 177.584 0.036 0.000 1.177 275 A CA 2.009 54.078 52.037 0.054 0.000 0.636 275 A CB -0.623 18.393 19.000 0.028 0.000 0.815 275 A HN 0.396 nan 8.150 nan 0.000 0.449 276 K N -0.631 119.783 120.400 0.022 0.000 2.113 276 K HA -0.136 4.183 4.320 -0.003 0.000 0.208 276 K C 1.715 178.328 176.600 0.022 0.000 1.047 276 K CA 1.717 58.011 56.287 0.012 0.000 0.928 276 K CB -0.368 32.128 32.500 -0.006 0.000 0.716 276 K HN 0.623 nan 8.250 nan 0.000 0.446 277 I N 0.032 120.627 120.570 0.043 0.000 2.315 277 I HA -0.097 4.071 4.170 -0.003 0.000 0.248 277 I C 0.955 177.087 176.117 0.026 0.000 1.117 277 I CA 0.619 61.940 61.300 0.036 0.000 1.404 277 I CB -0.464 37.565 38.000 0.048 0.000 1.071 277 I HN 0.314 nan 8.210 nan 0.000 0.419 278 G N 0.627 109.446 108.800 0.030 0.000 2.721 278 G HA2 -0.183 3.776 3.960 -0.003 0.000 0.686 278 G HA3 -0.183 3.776 3.960 -0.003 0.000 0.686 278 G C 0.185 175.097 174.900 0.019 0.000 1.236 278 G CA -0.508 44.606 45.100 0.023 0.000 0.786 278 G HN 0.162 nan 8.290 nan 0.000 0.616 279 I N 0.323 120.904 120.570 0.018 0.000 2.353 279 I HA 0.082 4.250 4.170 -0.003 0.000 0.248 279 I C 1.298 177.426 176.117 0.017 0.000 1.119 279 I CA 1.584 62.893 61.300 0.016 0.000 1.417 279 I CB 0.110 38.120 38.000 0.016 0.000 1.078 279 I HN 0.656 nan 8.210 nan 0.000 0.421 280 E N 1.061 121.270 120.200 0.016 0.000 2.308 280 E HA 0.371 4.720 4.350 -0.003 0.000 0.275 280 E C -0.923 175.687 176.600 0.017 0.000 0.890 280 E CA -0.685 55.726 56.400 0.019 0.000 0.754 280 E CB 1.971 31.681 29.700 0.017 0.000 1.207 280 E HN -0.060 nan 8.360 nan 0.000 0.426 281 K N 3.778 124.188 120.400 0.018 0.000 2.553 281 K HA 0.218 4.537 4.320 -0.003 0.000 0.250 281 K C -1.293 175.316 176.600 0.015 0.000 0.953 281 K CA -0.425 55.871 56.287 0.015 0.000 0.800 281 K CB 1.056 33.563 32.500 0.013 0.000 1.243 281 K HN 0.531 nan 8.250 nan 0.000 0.435 282 D N 3.319 123.727 120.400 0.013 0.000 2.708 282 D HA -0.183 4.455 4.640 -0.003 0.000 0.236 282 D C 0.694 177.005 176.300 0.017 0.000 1.146 282 D CA 2.142 56.149 54.000 0.013 0.000 0.662 282 D CB -1.134 39.672 40.800 0.011 0.000 1.059 282 D HN 1.095 nan 8.370 nan 0.000 0.428 283 G N -1.403 107.409 108.800 0.020 0.000 2.168 283 G HA2 -0.350 3.609 3.960 -0.003 0.000 0.263 283 G HA3 -0.350 3.609 3.960 -0.003 0.000 0.263 283 G C 0.272 175.193 174.900 0.035 0.000 0.977 283 G CA 0.899 46.015 45.100 0.026 0.000 0.659 283 G HN 0.736 nan 8.290 nan 0.000 0.533 284 K N 0.373 120.793 120.400 0.032 0.000 2.244 284 K HA 0.677 4.995 4.320 -0.003 0.000 0.260 284 K C 0.674 177.300 176.600 0.043 0.000 0.951 284 K CA -0.747 55.564 56.287 0.040 0.000 0.826 284 K CB 0.652 33.169 32.500 0.029 0.000 1.108 284 K HN 0.519 nan 8.250 nan 0.000 0.433 285 R N 3.407 123.944 120.500 0.062 0.000 2.441 285 R HA 0.385 4.724 4.340 -0.003 0.000 0.284 285 R C 0.818 177.146 176.300 0.045 0.000 1.070 285 R CA -0.189 55.946 56.100 0.059 0.000 1.047 285 R CB 0.577 30.931 30.300 0.092 0.000 1.016 285 R HN 0.596 nan 8.270 nan 0.000 0.477 286 L N 0.849 122.089 121.223 0.028 0.000 2.577 286 L HA 0.106 4.445 4.340 -0.003 0.000 0.225 286 L C 0.720 177.588 176.870 -0.003 0.000 1.053 286 L CA 0.322 55.169 54.840 0.012 0.000 0.866 286 L CB 0.270 42.334 42.059 0.007 0.000 1.132 286 L HN 0.671 nan 8.230 nan 0.000 0.486 287 Q N -1.575 118.224 119.800 -0.002 0.000 2.648 287 Q HA 0.336 4.674 4.340 -0.003 0.000 0.300 287 Q C 0.241 176.245 176.000 0.007 0.000 0.954 287 Q CA -0.667 55.124 55.803 -0.020 0.000 0.757 287 Q CB 1.853 30.550 28.738 -0.068 0.000 1.482 287 Q HN -0.070 nan 8.270 nan 0.000 0.437 288 I N 0.357 120.935 120.570 0.014 0.000 2.406 288 I HA -0.052 4.117 4.170 -0.003 0.000 0.249 288 I C 0.235 176.382 176.117 0.050 0.000 1.122 288 I CA 1.169 62.496 61.300 0.045 0.000 1.431 288 I CB -0.085 37.949 38.000 0.056 0.000 1.087 288 I HN 0.741 nan 8.210 nan 0.000 0.424 289 N N -1.659 117.058 118.700 0.029 0.000 3.106 289 N HA 0.054 4.792 4.740 -0.003 0.000 0.253 289 N C -0.316 175.203 175.510 0.014 0.000 1.506 289 N CA -0.327 52.739 53.050 0.027 0.000 0.876 289 N CB 0.680 39.190 38.487 0.037 0.000 1.452 289 N HN -0.152 nan 8.380 nan 0.000 0.542 290 S N -1.327 114.393 115.700 0.034 0.000 2.573 290 S HA 0.323 4.792 4.470 -0.003 0.000 0.244 290 S C -0.427 174.238 174.600 0.110 0.000 0.984 290 S CA -0.610 57.631 58.200 0.068 0.000 1.001 290 S CB -1.158 62.083 63.200 0.068 0.000 0.788 290 S HN 0.481 nan 8.310 nan 0.000 0.456 291 N N 0.715 119.460 118.700 0.076 0.000 2.476 291 N HA 0.372 5.110 4.740 -0.003 0.000 0.276 291 N C 1.286 176.879 175.510 0.139 0.000 1.204 291 N CA -0.786 52.321 53.050 0.095 0.000 0.974 291 N CB 1.068 39.587 38.487 0.054 0.000 1.204 291 N HN -0.025 nan 8.380 nan 0.000 0.543 292 V N 0.063 120.067 119.914 0.149 0.000 2.427 292 V HA -0.048 4.070 4.120 -0.003 0.000 0.248 292 V C 0.844 177.014 176.094 0.128 0.000 1.051 292 V CA 1.339 63.762 62.300 0.204 0.000 1.048 292 V CB -0.306 31.596 31.823 0.132 0.000 0.666 292 V HN 0.403 nan 8.190 nan 0.000 0.456 293 L N -0.129 121.135 121.223 0.069 0.000 2.325 293 L HA 0.320 4.659 4.340 -0.003 0.000 0.281 293 L C 0.982 177.884 176.870 0.053 0.000 1.004 293 L CA -0.269 54.600 54.840 0.048 0.000 0.823 293 L CB 1.842 43.920 42.059 0.033 0.000 1.236 293 L HN 0.108 nan 8.230 nan 0.000 0.415 294 Q N 2.962 122.810 119.800 0.081 0.000 2.030 294 Q HA -0.086 4.253 4.340 -0.003 0.000 0.204 294 Q C 0.235 176.293 176.000 0.095 0.000 0.986 294 Q CA 1.740 57.608 55.803 0.109 0.000 0.843 294 Q CB 0.122 28.992 28.738 0.220 0.000 0.904 294 Q HN 0.672 nan 8.270 nan 0.000 0.420 295 I N -4.998 115.615 120.570 0.071 0.000 3.354 295 I HA 0.248 4.416 4.170 -0.003 0.000 0.316 295 I C 0.045 176.167 176.117 0.008 0.000 1.182 295 I CA -1.006 60.303 61.300 0.014 0.000 0.942 295 I CB 1.484 39.457 38.000 -0.044 0.000 1.299 295 I HN -0.262 nan 8.210 nan 0.000 0.473 296 E N 1.204 121.407 120.200 0.006 0.000 2.130 296 E HA -0.198 4.151 4.350 -0.003 0.000 0.196 296 E C 1.372 178.010 176.600 0.064 0.000 0.998 296 E CA 2.032 58.450 56.400 0.030 0.000 0.806 296 E CB -0.519 29.201 29.700 0.033 0.000 0.738 296 E HN 0.638 nan 8.360 nan 0.000 0.459 297 N N 0.689 119.412 118.700 0.038 0.000 2.334 297 N HA -0.194 4.544 4.740 -0.003 0.000 0.187 297 N C 1.338 177.003 175.510 0.259 0.000 1.016 297 N CA 1.144 54.269 53.050 0.124 0.000 0.879 297 N CB -0.084 38.412 38.487 0.015 0.000 0.965 297 N HN 0.304 nan 8.380 nan 0.000 0.438 298 E N -0.127 120.179 120.200 0.176 0.000 2.502 298 E HA -0.019 4.329 4.350 -0.003 0.000 0.194 298 E C -0.258 176.153 176.600 -0.314 0.000 1.062 298 E CA -0.248 56.151 56.400 -0.002 0.000 0.867 298 E CB 0.069 29.819 29.700 0.083 0.000 0.888 298 E HN 0.144 nan 8.360 nan 0.000 0.510 299 L N 2.220 123.446 121.223 0.005 0.000 2.485 299 L HA -0.025 4.314 4.340 -0.003 0.000 0.279 299 L C -0.879 176.157 176.870 0.278 0.000 1.124 299 L CA 0.235 55.123 54.840 0.080 0.000 0.888 299 L CB -0.003 42.148 42.059 0.154 0.000 1.217 299 L HN 0.043 nan 8.230 nan 0.000 0.464 300 Y N 4.994 125.405 120.300 0.186 0.000 2.960 300 Y HA 0.484 5.032 4.550 -0.003 0.000 0.393 300 Y C 0.967 176.966 175.900 0.166 0.000 1.118 300 Y CA -0.694 57.519 58.100 0.187 0.000 1.850 300 Y CB -1.059 37.505 38.460 0.173 0.000 1.827 300 Y HN 0.678 nan 8.280 nan 0.000 0.463 301 A N 1.797 124.814 122.820 0.328 0.000 2.313 301 A HA 0.391 4.709 4.320 -0.003 0.000 0.261 301 A C -1.129 176.516 177.584 0.101 0.000 1.090 301 A CA -1.129 51.062 52.037 0.256 0.000 0.807 301 A CB 0.316 19.540 19.000 0.374 0.000 1.055 301 A HN 0.195 nan 8.150 nan 0.000 0.492 302 P HA 0.156 nan 4.420 nan 0.000 0.236 302 P C -0.032 177.178 177.300 -0.150 0.000 1.177 302 P CA 0.908 63.955 63.100 -0.088 0.000 0.773 302 P CB 0.169 31.739 31.700 -0.216 0.000 0.878 303 I N -0.955 119.483 120.570 -0.220 0.000 2.722 303 I HA 0.389 4.558 4.170 -0.003 0.000 0.292 303 I C -1.487 174.536 176.117 -0.156 0.000 1.267 303 I CA -1.019 60.080 61.300 -0.335 0.000 1.036 303 I CB 2.355 39.929 38.000 -0.711 0.000 1.281 303 I HN -0.313 nan 8.210 nan 0.000 0.423 304 R N 7.280 127.689 120.500 -0.151 0.000 2.621 304 R HA 0.511 4.849 4.340 -0.003 0.000 0.284 304 R C -2.816 173.360 176.300 -0.207 0.000 0.998 304 R CA -1.752 54.306 56.100 -0.070 0.000 0.895 304 R CB 2.106 32.418 30.300 0.021 0.000 1.195 304 R HN 0.319 nan 8.270 nan 0.000 0.450 305 P HA 0.176 nan 4.420 nan 0.000 0.275 305 P C -0.999 176.087 177.300 -0.358 0.000 1.227 305 P CA -0.148 62.704 63.100 -0.412 0.000 0.781 305 P CB 1.106 32.473 31.700 -0.555 0.000 0.906 306 K N 1.749 121.826 120.400 -0.539 0.000 2.533 306 K HA 0.604 4.923 4.320 -0.003 0.000 0.272 306 K C -0.694 175.617 176.600 -0.481 0.000 0.985 306 K CA -0.849 55.112 56.287 -0.543 0.000 0.876 306 K CB 3.131 35.095 32.500 -0.893 0.000 1.452 306 K HN 0.424 nan 8.250 nan 0.000 0.439 307 R N 1.022 121.374 120.500 -0.247 0.000 2.535 307 R HA 0.224 4.563 4.340 -0.003 0.000 0.274 307 R C -1.245 175.078 176.300 0.038 0.000 1.090 307 R CA -0.566 55.489 56.100 -0.075 0.000 0.930 307 R CB 1.651 31.913 30.300 -0.062 0.000 1.223 307 R HN 0.352 nan 8.270 nan 0.000 0.441 308 V N 4.338 124.340 119.914 0.147 0.000 2.506 308 V HA -0.014 4.104 4.120 -0.003 0.000 0.296 308 V C 0.791 176.920 176.094 0.058 0.000 1.004 308 V CA 0.687 63.060 62.300 0.122 0.000 1.150 308 V CB 0.359 32.244 31.823 0.103 0.000 0.911 308 V HN 0.900 nan 8.190 nan 0.000 0.476 309 T N 4.405 118.987 114.554 0.047 0.000 2.899 309 T HA 0.484 4.832 4.350 -0.003 0.000 0.295 309 T C 0.193 174.906 174.700 0.021 0.000 1.033 309 T CA -0.750 61.365 62.100 0.026 0.000 1.084 309 T CB 0.827 69.708 68.868 0.022 0.000 0.979 309 T HN 0.606 nan 8.240 nan 0.000 0.532 310 R N 0.845 121.352 120.500 0.012 0.000 2.652 310 R HA 0.453 4.792 4.340 -0.003 0.000 0.271 310 R C 0.695 176.999 176.300 0.008 0.000 1.129 310 R CA -0.638 55.467 56.100 0.009 0.000 1.200 310 R CB 0.287 30.590 30.300 0.005 0.000 1.146 310 R HN 0.692 nan 8.270 nan 0.000 0.581 311 S N -0.109 115.596 115.700 0.007 0.000 2.549 311 S HA 0.253 4.721 4.470 -0.003 0.000 0.286 311 S C 1.234 175.838 174.600 0.007 0.000 1.314 311 S CA 0.998 59.204 58.200 0.010 0.000 1.062 311 S CB 0.369 63.576 63.200 0.011 0.000 0.865 311 S HN 0.777 nan 8.310 nan 0.000 0.498 312 G N 3.210 112.017 108.800 0.011 0.000 2.377 312 G HA2 -0.294 3.664 3.960 -0.003 0.000 0.250 312 G HA3 -0.294 3.664 3.960 -0.003 0.000 0.250 312 G C 0.108 174.989 174.900 -0.032 0.000 1.039 312 G CA 0.577 45.675 45.100 -0.003 0.000 0.625 312 G HN 0.781 nan 8.290 nan 0.000 0.526 313 E N 1.796 121.984 120.200 -0.020 0.000 2.376 313 E HA 0.450 4.798 4.350 -0.003 0.000 0.266 313 E C 1.088 177.674 176.600 -0.023 0.000 1.009 313 E CA 0.285 56.671 56.400 -0.024 0.000 0.902 313 E CB 0.352 30.045 29.700 -0.010 0.000 0.972 313 E HN 0.573 nan 8.360 nan 0.000 0.439 314 S N 3.537 119.218 115.700 -0.032 0.000 2.632 314 S HA 0.200 4.669 4.470 -0.003 0.000 0.267 314 S C -1.927 172.670 174.600 -0.005 0.000 1.276 314 S CA -1.196 56.988 58.200 -0.026 0.000 0.998 314 S CB 1.358 64.535 63.200 -0.038 0.000 0.953 314 S HN 0.396 nan 8.310 nan 0.000 0.547 315 P HA -0.102 nan 4.420 nan 0.000 0.215 315 P C 1.655 178.969 177.300 0.022 0.000 1.153 315 P CA 1.672 64.782 63.100 0.018 0.000 0.853 315 P CB -0.158 31.561 31.700 0.032 0.000 0.788 316 S N -1.338 114.376 115.700 0.023 0.000 2.387 316 S HA -0.122 4.347 4.470 -0.003 0.000 0.226 316 S C 1.725 176.338 174.600 0.023 0.000 1.026 316 S CA 1.135 59.355 58.200 0.033 0.000 0.972 316 S CB -1.187 62.018 63.200 0.009 0.000 0.814 316 S HN 0.082 nan 8.310 nan 0.000 0.477 317 D N 2.212 122.617 120.400 0.008 0.000 2.178 317 D HA 0.088 4.726 4.640 -0.003 0.000 0.202 317 D C 2.217 178.521 176.300 0.006 0.000 0.974 317 D CA 1.206 55.209 54.000 0.006 0.000 0.841 317 D CB -0.423 40.373 40.800 -0.006 0.000 0.953 317 D HN 0.492 nan 8.370 nan 0.000 0.478 318 A N 0.886 123.707 122.820 0.002 0.000 1.902 318 A HA -0.146 4.172 4.320 -0.003 0.000 0.217 318 A C 2.419 179.995 177.584 -0.014 0.000 1.181 318 A CA 0.912 52.947 52.037 -0.003 0.000 0.623 318 A CB -0.811 18.188 19.000 -0.002 0.000 0.818 318 A HN 0.210 nan 8.150 nan 0.000 0.443 319 L N -0.729 120.486 121.223 -0.013 0.000 2.042 319 L HA -0.223 4.116 4.340 -0.003 0.000 0.210 319 L C 2.611 179.455 176.870 -0.044 0.000 1.076 319 L CA 1.256 56.077 54.840 -0.031 0.000 0.749 319 L CB -0.578 41.492 42.059 0.020 0.000 0.893 319 L HN 0.386 nan 8.230 nan 0.000 0.432 320 L N -0.590 120.625 121.223 -0.014 0.000 2.046 320 L HA -0.229 4.110 4.340 -0.003 0.000 0.208 320 L C 2.879 179.761 176.870 0.020 0.000 1.077 320 L CA 1.289 56.130 54.840 0.002 0.000 0.747 320 L CB -0.527 41.567 42.059 0.058 0.000 0.896 320 L HN 0.284 nan 8.230 nan 0.000 0.432 321 R N 0.101 120.609 120.500 0.014 0.000 2.081 321 R HA -0.128 4.211 4.340 -0.003 0.000 0.235 321 R C 1.645 177.949 176.300 0.006 0.000 1.131 321 R CA 1.666 57.776 56.100 0.016 0.000 0.960 321 R CB -0.166 30.140 30.300 0.010 0.000 0.856 321 R HN 0.388 nan 8.270 nan 0.000 0.436 322 G N -1.222 107.569 108.800 -0.014 0.000 3.443 322 G HA2 0.379 4.337 3.960 -0.003 0.000 0.252 322 G HA3 0.379 4.337 3.960 -0.003 0.000 0.252 322 G C 0.119 174.989 174.900 -0.050 0.000 1.015 322 G CA 0.207 45.293 45.100 -0.022 0.000 0.891 322 G HN 0.703 nan 8.290 nan 0.000 0.510 323 G N 0.382 109.137 108.800 -0.075 0.000 2.782 323 G HA2 -0.203 3.756 3.960 -0.003 0.000 0.228 323 G HA3 -0.203 3.756 3.960 -0.003 0.000 0.228 323 G C -0.048 174.765 174.900 -0.145 0.000 1.372 323 G CA -0.442 44.587 45.100 -0.118 0.000 0.862 323 G HN 0.594 nan 8.290 nan 0.000 0.547 324 I N 1.173 121.620 120.570 -0.205 0.000 2.587 324 I HA 0.102 4.270 4.170 -0.003 0.000 0.284 324 I C 1.482 177.456 176.117 -0.238 0.000 1.134 324 I CA 0.508 61.628 61.300 -0.300 0.000 1.410 324 I CB 1.196 38.933 38.000 -0.439 0.000 1.392 324 I HN 0.866 nan 8.210 nan 0.000 0.545 325 E N 6.609 126.659 120.200 -0.250 0.000 2.099 325 E HA -0.040 4.308 4.350 -0.003 0.000 0.191 325 E C -0.595 175.918 176.600 -0.144 0.000 0.962 325 E CA 0.566 56.911 56.400 -0.092 0.000 0.826 325 E CB 0.535 30.259 29.700 0.040 0.000 0.788 325 E HN 0.640 nan 8.360 nan 0.000 0.461 326 Y N -0.737 119.302 120.300 -0.436 0.000 2.655 326 Y HA 0.486 5.035 4.550 -0.002 0.000 0.336 326 Y C -1.127 174.480 175.900 -0.487 0.000 1.154 326 Y CA -1.820 55.989 58.100 -0.485 0.000 1.055 326 Y CB 0.610 38.924 38.460 -0.244 0.000 1.295 326 Y HN -0.077 nan 8.280 nan 0.000 0.465 327 I N -0.490 119.912 120.570 -0.280 0.000 2.603 327 I HA 0.625 4.793 4.170 -0.003 0.000 0.300 327 I C -0.718 175.379 176.117 -0.033 0.000 1.017 327 I CA -1.047 60.094 61.300 -0.266 0.000 1.098 327 I CB 2.175 40.079 38.000 -0.161 0.000 1.279 327 I HN 0.782 nan 8.210 nan 0.000 0.437 328 E N 4.738 124.866 120.200 -0.120 0.000 2.141 328 E HA 0.439 4.788 4.350 -0.003 0.000 0.259 328 E C -1.569 174.966 176.600 -0.110 0.000 0.883 328 E CA -0.718 55.669 56.400 -0.021 0.000 0.744 328 E CB 1.550 31.241 29.700 -0.015 0.000 1.150 328 E HN 0.643 nan 8.360 nan 0.000 0.420 329 V N 5.799 125.698 119.914 -0.025 0.000 2.455 329 V HA 0.210 4.328 4.120 -0.003 0.000 0.273 329 V C 1.055 177.128 176.094 -0.034 0.000 1.045 329 V CA 0.033 62.302 62.300 -0.053 0.000 0.976 329 V CB 1.012 32.938 31.823 0.170 0.000 0.993 329 V HN 0.731 nan 8.190 nan 0.000 0.475 330 R N 2.035 122.463 120.500 -0.120 0.000 2.476 330 R HA 0.076 4.414 4.340 -0.003 0.000 0.276 330 R C 1.643 177.971 176.300 0.048 0.000 0.941 330 R CA 0.608 56.550 56.100 -0.265 0.000 1.088 330 R CB 0.565 30.603 30.300 -0.436 0.000 1.216 330 R HN 0.783 nan 8.270 nan 0.000 0.533 331 S N -0.154 115.669 115.700 0.204 0.000 2.575 331 S HA 0.181 4.649 4.470 -0.003 0.000 0.215 331 S C 0.676 175.447 174.600 0.285 0.000 0.966 331 S CA -0.326 58.046 58.200 0.285 0.000 0.911 331 S CB 0.132 63.612 63.200 0.467 0.000 0.780 331 S HN 0.119 nan 8.310 nan 0.000 0.514 332 L N 3.026 124.413 121.223 0.273 0.000 2.418 332 L HA 0.279 4.617 4.340 -0.003 0.000 0.274 332 L C -0.225 176.774 176.870 0.214 0.000 1.135 332 L CA -0.346 54.641 54.840 0.246 0.000 0.870 332 L CB 0.359 42.553 42.059 0.226 0.000 1.154 332 L HN 0.192 nan 8.230 nan 0.000 0.462 333 D N 3.120 123.642 120.400 0.205 0.000 2.344 333 D HA 0.186 4.825 4.640 -0.003 0.000 0.244 333 D C 0.340 176.738 176.300 0.162 0.000 1.134 333 D CA -0.326 53.776 54.000 0.171 0.000 0.930 333 D CB 0.914 41.818 40.800 0.172 0.000 1.175 333 D HN 0.115 nan 8.370 nan 0.000 0.437 334 I N 2.101 122.742 120.570 0.117 0.000 2.741 334 I HA -0.119 4.050 4.170 -0.003 0.000 0.288 334 I C 0.890 177.049 176.117 0.070 0.000 1.192 334 I CA 0.081 61.434 61.300 0.088 0.000 1.426 334 I CB -1.010 37.026 38.000 0.060 0.000 1.367 334 I HN 0.237 nan 8.210 nan 0.000 0.563 335 N N 10.428 129.172 118.700 0.073 0.000 2.399 335 N HA 0.147 4.886 4.740 -0.003 0.000 0.259 335 N C -1.811 173.591 175.510 -0.179 0.000 1.160 335 N CA -1.843 51.215 53.050 0.013 0.000 0.946 335 N CB 1.016 39.585 38.487 0.137 0.000 1.156 335 N HN 0.266 nan 8.380 nan 0.000 0.489 336 P HA 0.020 nan 4.420 nan 0.000 0.237 336 P C 0.184 177.271 177.300 -0.354 0.000 1.178 336 P CA 0.729 63.598 63.100 -0.386 0.000 0.766 336 P CB -0.058 31.288 31.700 -0.590 0.000 0.876 337 F N -0.718 119.171 119.950 -0.103 0.000 2.693 337 F HA 0.258 4.783 4.527 -0.003 0.000 0.303 337 F C 1.187 176.878 175.800 -0.181 0.000 1.097 337 F CA -0.137 57.783 58.000 -0.132 0.000 1.330 337 F CB -0.081 38.752 39.000 -0.278 0.000 1.067 337 F HN -0.164 nan 8.300 nan 0.000 0.565 338 S N 0.986 116.587 115.700 -0.166 0.000 2.521 338 S HA 0.406 4.874 4.470 -0.003 0.000 0.295 338 S C -1.891 172.283 174.600 -0.709 0.000 1.098 338 S CA -1.654 56.335 58.200 -0.351 0.000 0.999 338 S CB 1.706 64.784 63.200 -0.204 0.000 1.034 338 S HN -0.172 nan 8.310 nan 0.000 0.483 339 P HA 0.039 nan 4.420 nan 0.000 0.226 339 P C 1.026 177.998 177.300 -0.546 0.000 1.153 339 P CA 0.763 63.217 63.100 -1.076 0.000 0.777 339 P CB -0.345 30.876 31.700 -0.798 0.000 0.794 340 I N -6.089 114.153 120.570 -0.546 0.000 3.928 340 I HA 0.534 4.703 4.170 -0.003 0.000 0.335 340 I C 1.160 177.089 176.117 -0.313 0.000 1.325 340 I CA 0.229 61.084 61.300 -0.742 0.000 1.107 340 I CB -0.597 36.935 38.000 -0.779 0.000 1.014 340 I HN -0.024 nan 8.210 nan 0.000 0.400 341 G N 1.270 109.954 108.800 -0.194 0.000 2.159 341 G HA2 -0.232 3.727 3.960 -0.003 0.000 0.256 341 G HA3 -0.232 3.727 3.960 -0.003 0.000 0.256 341 G C 0.008 174.903 174.900 -0.009 0.000 0.977 341 G CA 0.228 45.300 45.100 -0.047 0.000 0.652 341 G HN 0.827 nan 8.290 nan 0.000 0.531 342 V N 0.238 120.122 119.914 -0.049 0.000 3.098 342 V HA 0.665 4.784 4.120 -0.003 0.000 0.294 342 V C -1.772 174.298 176.094 -0.041 0.000 1.351 342 V CA 0.203 62.498 62.300 -0.010 0.000 0.999 342 V CB 2.324 34.166 31.823 0.032 0.000 1.104 342 V HN 0.913 nan 8.190 nan 0.000 0.438 343 D N 2.040 122.420 120.400 -0.032 0.000 2.592 343 D HA 0.344 4.982 4.640 -0.003 0.000 0.263 343 D C 0.548 176.827 176.300 -0.035 0.000 1.132 343 D CA -0.000 53.980 54.000 -0.033 0.000 0.996 343 D CB 1.702 42.499 40.800 -0.005 0.000 1.442 343 D HN 0.589 nan 8.370 nan 0.000 0.486 344 E N -0.582 119.604 120.200 -0.023 0.000 2.110 344 E HA -0.273 4.075 4.350 -0.003 0.000 0.193 344 E C 1.621 178.212 176.600 -0.015 0.000 0.988 344 E CA 1.095 57.484 56.400 -0.017 0.000 0.804 344 E CB 0.124 29.808 29.700 -0.027 0.000 0.745 344 E HN 0.564 nan 8.360 nan 0.000 0.458 345 Q N 0.130 119.926 119.800 -0.006 0.000 2.124 345 Q HA -0.252 4.086 4.340 -0.003 0.000 0.202 345 Q C 2.082 178.090 176.000 0.013 0.000 0.977 345 Q CA 1.635 57.459 55.803 0.036 0.000 0.850 345 Q CB 0.057 28.840 28.738 0.075 0.000 0.901 345 Q HN 0.419 nan 8.270 nan 0.000 0.429 346 Q N -0.585 119.093 119.800 -0.202 0.000 2.046 346 Q HA -0.120 4.218 4.340 -0.003 0.000 0.200 346 Q C 2.219 178.145 176.000 -0.123 0.000 0.975 346 Q CA 1.653 57.192 55.803 -0.439 0.000 0.836 346 Q CB 0.107 28.459 28.738 -0.644 0.000 0.896 346 Q HN 0.247 nan 8.270 nan 0.000 0.428 347 V N 0.971 120.850 119.914 -0.059 0.000 2.343 347 V HA -0.264 3.854 4.120 -0.003 0.000 0.247 347 V C 2.217 178.350 176.094 0.066 0.000 1.051 347 V CA 1.754 64.057 62.300 0.005 0.000 1.036 347 V CB -0.503 31.398 31.823 0.129 0.000 0.654 347 V HN 0.294 nan 8.190 nan 0.000 0.451 348 R N -0.998 119.567 120.500 0.109 0.000 2.081 348 R HA -0.183 4.156 4.340 -0.003 0.000 0.235 348 R C 2.259 178.733 176.300 0.290 0.000 1.131 348 R CA 2.007 58.237 56.100 0.216 0.000 0.960 348 R CB -0.551 29.762 30.300 0.022 0.000 0.856 348 R HN 0.542 nan 8.270 nan 0.000 0.436 349 F N 1.634 121.659 119.950 0.125 0.000 2.095 349 F HA -0.180 4.346 4.527 -0.002 0.000 0.298 349 F C 1.892 177.722 175.800 0.049 0.000 1.104 349 F CA 1.454 59.531 58.000 0.127 0.000 1.232 349 F CB -0.350 38.791 39.000 0.234 0.000 0.987 349 F HN -0.096 nan 8.300 nan 0.000 0.475 350 L N -0.025 121.079 121.223 -0.200 0.000 2.131 350 L HA -0.224 4.114 4.340 -0.003 0.000 0.210 350 L C 2.154 178.812 176.870 -0.354 0.000 1.092 350 L CA 1.338 55.912 54.840 -0.444 0.000 0.759 350 L CB -0.864 40.660 42.059 -0.891 0.000 0.903 350 L HN 0.098 nan 8.230 nan 0.000 0.435 351 D N 0.203 120.539 120.400 -0.108 0.000 2.092 351 D HA -0.188 4.450 4.640 -0.003 0.000 0.193 351 D C 2.354 178.578 176.300 -0.126 0.000 0.994 351 D CA 1.317 55.353 54.000 0.061 0.000 0.828 351 D CB -0.230 40.737 40.800 0.279 0.000 0.963 351 D HN 0.223 nan 8.370 nan 0.000 0.450 352 L N -0.534 120.587 121.223 -0.171 0.000 2.046 352 L HA -0.149 4.190 4.340 -0.003 0.000 0.208 352 L C 2.348 179.069 176.870 -0.248 0.000 1.077 352 L CA 0.725 55.434 54.840 -0.219 0.000 0.747 352 L CB -0.379 41.557 42.059 -0.204 0.000 0.896 352 L HN 0.001 nan 8.230 nan 0.000 0.432 353 F N 0.211 119.802 119.950 -0.599 0.000 2.146 353 F HA -0.204 4.321 4.527 -0.003 0.000 0.298 353 F C 2.413 178.082 175.800 -0.218 0.000 1.096 353 F CA 1.351 59.034 58.000 -0.530 0.000 1.275 353 F CB -0.072 38.436 39.000 -0.821 0.000 1.008 353 F HN -0.015 nan 8.300 nan 0.000 0.480 354 M N -0.392 118.952 119.600 -0.426 0.000 2.175 354 M HA -0.088 4.391 4.480 -0.003 0.000 0.264 354 M C 2.279 178.365 176.300 -0.356 0.000 1.063 354 M CA 0.965 55.950 55.300 -0.525 0.000 1.119 354 M CB -1.459 30.514 32.600 -1.045 0.000 1.377 354 M HN -0.006 nan 8.290 nan 0.000 0.415 355 V N -1.436 118.328 119.914 -0.249 0.000 2.343 355 V HA -0.275 3.843 4.120 -0.003 0.000 0.247 355 V C 2.099 178.142 176.094 -0.085 0.000 1.051 355 V CA 1.722 63.942 62.300 -0.133 0.000 1.036 355 V CB -0.764 31.006 31.823 -0.088 0.000 0.654 355 V HN 0.652 nan 8.190 nan 0.000 0.451 356 W N -0.155 120.974 121.300 -0.285 0.000 2.381 356 W HA -0.208 4.449 4.660 -0.004 0.000 0.301 356 W C 2.511 178.859 176.519 -0.284 0.000 1.205 356 W CA 1.676 58.866 57.345 -0.258 0.000 1.285 356 W CB -0.434 28.851 29.460 -0.291 0.000 1.133 356 W HN 0.207 nan 8.180 nan 0.000 0.521 357 C N 0.634 119.877 119.300 -0.096 0.000 2.410 357 C HA -0.116 4.342 4.460 -0.003 0.000 0.281 357 C C 2.970 177.856 174.990 -0.173 0.000 1.318 357 C CA 1.542 60.455 59.018 -0.175 0.000 1.776 357 C CB -1.766 25.849 27.740 -0.209 0.000 1.942 357 C HN 0.499 nan 8.230 nan 0.000 0.508 358 A N -0.094 122.639 122.820 -0.147 0.000 1.970 358 A HA 0.045 4.363 4.320 -0.003 0.000 0.216 358 A C 2.044 179.584 177.584 -0.073 0.000 1.170 358 A CA 1.086 53.079 52.037 -0.073 0.000 0.645 358 A CB -0.349 18.574 19.000 -0.129 0.000 0.816 358 A HN 0.587 nan 8.150 nan 0.000 0.447 359 L N -0.415 120.710 121.223 -0.163 0.000 2.068 359 L HA 0.080 4.419 4.340 -0.003 0.000 0.204 359 L C 1.694 178.360 176.870 -0.341 0.000 1.076 359 L CA 0.365 55.092 54.840 -0.189 0.000 0.753 359 L CB -0.621 41.330 42.059 -0.180 0.000 0.910 359 L HN 0.326 nan 8.230 nan 0.000 0.439 360 A N 0.860 123.311 122.820 -0.616 0.000 2.548 360 A HA -0.018 4.300 4.320 -0.003 0.000 0.247 360 A C -0.155 177.241 177.584 -0.313 0.000 1.067 360 A CA -0.257 51.388 52.037 -0.653 0.000 0.757 360 A CB -0.301 17.992 19.000 -1.180 0.000 0.996 360 A HN 0.193 nan 8.150 nan 0.000 0.504 361 D N 1.082 121.356 120.400 -0.211 0.000 2.571 361 D HA 0.296 4.934 4.640 -0.003 0.000 0.231 361 D C 0.218 176.497 176.300 -0.035 0.000 1.133 361 D CA 1.723 55.665 54.000 -0.097 0.000 0.862 361 D CB 0.677 41.437 40.800 -0.066 0.000 1.179 361 D HN 0.695 nan 8.370 nan 0.000 0.474 362 A N 4.058 126.885 122.820 0.011 0.000 2.651 362 A HA 0.473 4.791 4.320 -0.003 0.000 0.290 362 A C -2.495 175.131 177.584 0.071 0.000 1.185 362 A CA -1.262 50.817 52.037 0.071 0.000 0.746 362 A CB 1.024 20.083 19.000 0.099 0.000 1.213 362 A HN 0.227 nan 8.150 nan 0.000 0.429 363 P HA 0.096 nan 4.420 nan 0.000 0.266 363 P C 0.111 177.449 177.300 0.063 0.000 1.193 363 P CA 0.252 63.387 63.100 0.058 0.000 0.770 363 P CB 0.497 32.232 31.700 0.059 0.000 0.836 364 E N 1.663 121.891 120.200 0.047 0.000 2.459 364 E HA 0.100 4.448 4.350 -0.003 0.000 0.264 364 E C -0.176 176.449 176.600 0.041 0.000 1.055 364 E CA 0.622 57.046 56.400 0.040 0.000 0.957 364 E CB 0.181 29.893 29.700 0.020 0.000 0.952 364 E HN 0.390 nan 8.360 nan 0.000 0.448 365 M N 1.269 120.891 119.600 0.035 0.000 2.378 365 M HA 0.174 4.653 4.480 -0.003 0.000 0.289 365 M C -0.198 176.103 176.300 0.002 0.000 1.136 365 M CA -0.726 54.593 55.300 0.031 0.000 0.917 365 M CB 2.213 34.846 32.600 0.055 0.000 1.669 365 M HN 0.510 nan 8.290 nan 0.000 0.461 366 S N 0.672 116.371 115.700 -0.001 0.000 2.606 366 S HA 0.153 4.621 4.470 -0.003 0.000 0.257 366 S C 1.201 175.781 174.600 -0.032 0.000 1.327 366 S CA 0.319 58.508 58.200 -0.019 0.000 0.984 366 S CB 1.302 64.499 63.200 -0.006 0.000 0.941 366 S HN 0.778 nan 8.310 nan 0.000 0.576 367 S N 0.680 116.352 115.700 -0.046 0.000 2.382 367 S HA -0.121 4.348 4.470 -0.003 0.000 0.228 367 S C 2.076 176.664 174.600 -0.019 0.000 1.027 367 S CA 1.784 59.952 58.200 -0.053 0.000 0.991 367 S CB -1.132 62.034 63.200 -0.056 0.000 0.823 367 S HN 0.964 nan 8.310 nan 0.000 0.469 368 S N 0.530 116.228 115.700 -0.003 0.000 2.425 368 S HA 0.109 4.577 4.470 -0.003 0.000 0.225 368 S C 1.648 176.266 174.600 0.030 0.000 1.024 368 S CA 0.542 58.752 58.200 0.016 0.000 0.951 368 S CB -0.594 62.616 63.200 0.017 0.000 0.796 368 S HN 0.617 nan 8.310 nan 0.000 0.498 369 E N 1.356 121.572 120.200 0.026 0.000 2.160 369 E HA -0.076 4.272 4.350 -0.003 0.000 0.195 369 E C 1.946 178.578 176.600 0.053 0.000 0.991 369 E CA 1.289 57.714 56.400 0.041 0.000 0.810 369 E CB -0.386 29.336 29.700 0.037 0.000 0.742 369 E HN 0.542 nan 8.360 nan 0.000 0.466 370 L N 0.228 121.469 121.223 0.030 0.000 2.072 370 L HA -0.095 4.244 4.340 -0.003 0.000 0.205 370 L C 2.580 179.499 176.870 0.081 0.000 1.079 370 L CA 0.783 55.636 54.840 0.021 0.000 0.752 370 L CB -0.422 41.583 42.059 -0.090 0.000 0.906 370 L HN 0.116 nan 8.230 nan 0.000 0.436 371 A N -1.124 121.735 122.820 0.064 0.000 2.024 371 A HA -0.235 4.084 4.320 -0.003 0.000 0.220 371 A C 2.334 179.978 177.584 0.101 0.000 1.164 371 A CA 1.750 53.837 52.037 0.084 0.000 0.643 371 A CB -1.031 18.005 19.000 0.060 0.000 0.806 371 A HN 0.545 nan 8.150 nan 0.000 0.451 372 c N -0.612 118.046 118.600 0.096 0.000 2.485 372 c HA -0.026 4.542 4.570 -0.003 0.000 0.277 372 c C 3.106 177.280 174.090 0.140 0.000 1.376 372 c CA 1.327 57.717 56.329 0.101 0.000 1.759 372 c CB -1.220 41.338 42.510 0.080 0.000 1.970 372 c HN 0.822 nan 8.230 nan 0.000 0.509 373 T N -0.512 114.148 114.554 0.178 0.000 2.869 373 T HA -0.280 4.069 4.350 -0.003 0.000 0.270 373 T C 1.755 176.679 174.700 0.374 0.000 1.082 373 T CA 1.493 63.752 62.100 0.264 0.000 1.123 373 T CB -0.503 68.571 68.868 0.344 0.000 0.856 373 T HN 0.615 nan 8.240 nan 0.000 0.499 374 R N 0.620 121.282 120.500 0.270 0.000 2.237 374 R HA 0.046 4.385 4.340 -0.003 0.000 0.219 374 R C 2.034 178.494 176.300 0.268 0.000 1.080 374 R CA 0.580 56.835 56.100 0.259 0.000 0.995 374 R CB -0.475 29.911 30.300 0.144 0.000 0.875 374 R HN 0.392 nan 8.270 nan 0.000 0.462 375 V N 1.085 121.115 119.914 0.192 0.000 2.261 375 V HA -0.259 3.860 4.120 -0.003 0.000 0.246 375 V C 1.825 177.978 176.094 0.098 0.000 1.047 375 V CA 1.907 64.282 62.300 0.125 0.000 1.015 375 V CB -0.629 31.242 31.823 0.080 0.000 0.642 375 V HN 0.404 nan 8.190 nan 0.000 0.446 376 N N -0.640 118.101 118.700 0.067 0.000 2.069 376 N HA -0.208 4.530 4.740 -0.003 0.000 0.191 376 N C 1.521 176.979 175.510 -0.086 0.000 1.031 376 N CA 1.843 54.811 53.050 -0.137 0.000 0.852 376 N CB -0.487 37.834 38.487 -0.276 0.000 1.018 376 N HN 0.597 nan 8.380 nan 0.000 0.423 377 W N 1.992 123.313 121.300 0.035 0.000 2.317 377 W HA -0.101 4.557 4.660 -0.003 0.000 0.318 377 W C 2.286 178.853 176.519 0.079 0.000 1.227 377 W CA 0.904 58.324 57.345 0.125 0.000 1.269 377 W CB -0.872 28.680 29.460 0.155 0.000 1.155 377 W HN 0.122 nan 8.180 nan 0.000 0.484 378 N N -0.026 118.860 118.700 0.309 0.000 2.104 378 N HA -0.159 4.579 4.740 -0.003 0.000 0.190 378 N C 1.687 177.267 175.510 0.116 0.000 1.024 378 N CA 1.525 54.691 53.050 0.193 0.000 0.853 378 N CB -0.615 37.963 38.487 0.151 0.000 1.008 378 N HN 0.257 nan 8.380 nan 0.000 0.424 379 R N 0.194 120.730 120.500 0.059 0.000 2.091 379 R HA -0.046 4.292 4.340 -0.003 0.000 0.238 379 R C 2.130 178.436 176.300 0.011 0.000 1.136 379 R CA 0.967 57.068 56.100 0.002 0.000 0.959 379 R CB -0.305 29.950 30.300 -0.076 0.000 0.856 379 R HN 0.059 nan 8.270 nan 0.000 0.437 380 V N 0.904 120.821 119.914 0.006 0.000 2.407 380 V HA -0.171 3.947 4.120 -0.003 0.000 0.245 380 V C 2.183 178.354 176.094 0.129 0.000 1.041 380 V CA 1.420 63.754 62.300 0.056 0.000 1.040 380 V CB -0.262 31.593 31.823 0.053 0.000 0.671 380 V HN 0.243 nan 8.190 nan 0.000 0.455 381 I N -0.387 120.278 120.570 0.158 0.000 2.163 381 I HA -0.273 3.896 4.170 -0.003 0.000 0.243 381 I C 2.173 178.369 176.117 0.131 0.000 1.085 381 I CA 1.842 63.246 61.300 0.174 0.000 1.347 381 I CB -0.169 37.961 38.000 0.218 0.000 1.044 381 I HN 0.240 nan 8.210 nan 0.000 0.408 382 L N -0.354 120.934 121.223 0.108 0.000 2.307 382 L HA -0.026 4.313 4.340 -0.003 0.000 0.211 382 L C 1.144 178.057 176.870 0.073 0.000 1.099 382 L CA 0.726 55.609 54.840 0.072 0.000 0.816 382 L CB -0.039 42.053 42.059 0.055 0.000 0.952 382 L HN 0.360 nan 8.230 nan 0.000 0.455 383 E N -1.642 118.615 120.200 0.095 0.000 3.313 383 E HA 0.115 4.463 4.350 -0.003 0.000 0.164 383 E C 1.147 177.815 176.600 0.113 0.000 0.947 383 E CA 0.276 56.755 56.400 0.132 0.000 1.390 383 E CB -0.269 29.498 29.700 0.112 0.000 1.058 383 E HN 0.065 nan 8.360 nan 0.000 0.436 384 G N 1.502 110.379 108.800 0.127 0.000 2.470 384 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.220 384 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.220 384 G C 1.483 176.518 174.900 0.225 0.000 1.121 384 G CA 0.236 45.435 45.100 0.164 0.000 0.766 384 G HN 0.144 nan 8.290 nan 0.000 0.553 385 R N -0.119 120.486 120.500 0.175 0.000 2.356 385 R HA 0.167 4.506 4.340 -0.003 0.000 0.234 385 R C 0.589 176.841 176.300 -0.079 0.000 0.929 385 R CA -0.258 55.920 56.100 0.130 0.000 1.084 385 R CB 0.219 30.599 30.300 0.133 0.000 1.105 385 R HN 0.131 nan 8.270 nan 0.000 0.515 386 K N 2.507 122.770 120.400 -0.229 0.000 2.383 386 K HA 0.125 4.444 4.320 -0.003 0.000 0.286 386 K C -2.325 174.038 176.600 -0.396 0.000 1.051 386 K CA -1.860 54.007 56.287 -0.700 0.000 0.974 386 K CB 0.647 32.883 32.500 -0.440 0.000 0.968 386 K HN -0.215 nan 8.250 nan 0.000 0.475 387 P HA -0.062 nan 4.420 nan 0.000 0.261 387 P C 0.143 177.352 177.300 -0.151 0.000 1.173 387 P CA 0.859 63.837 63.100 -0.203 0.000 0.760 387 P CB 0.506 32.103 31.700 -0.172 0.000 0.783 388 G N 1.959 110.701 108.800 -0.097 0.000 2.168 388 G HA2 -0.283 3.675 3.960 -0.003 0.000 0.257 388 G HA3 -0.283 3.675 3.960 -0.003 0.000 0.257 388 G C 0.015 174.866 174.900 -0.082 0.000 0.997 388 G CA -0.114 44.940 45.100 -0.077 0.000 0.708 388 G HN 0.611 nan 8.290 nan 0.000 0.520 389 L N 2.167 123.332 121.223 -0.097 0.000 2.490 389 L HA 0.596 4.935 4.340 -0.003 0.000 0.274 389 L C 0.955 177.769 176.870 -0.092 0.000 1.201 389 L CA 0.919 55.702 54.840 -0.095 0.000 0.869 389 L CB 0.593 42.591 42.059 -0.102 0.000 1.123 389 L HN 0.515 nan 8.230 nan 0.000 0.484 390 T N 3.747 118.251 114.554 -0.085 0.000 2.912 390 T HA 0.728 5.076 4.350 -0.003 0.000 0.288 390 T C -0.264 174.379 174.700 -0.095 0.000 1.030 390 T CA -0.962 61.095 62.100 -0.071 0.000 1.020 390 T CB 1.264 70.104 68.868 -0.047 0.000 1.056 390 T HN 0.563 nan 8.240 nan 0.000 0.480 391 L N 0.618 121.796 121.223 -0.074 0.000 2.301 391 L HA 0.864 5.202 4.340 -0.003 0.000 0.264 391 L C 0.630 177.547 176.870 0.078 0.000 1.016 391 L CA -1.181 53.587 54.840 -0.120 0.000 0.821 391 L CB 2.191 44.038 42.059 -0.353 0.000 1.346 391 L HN 1.002 nan 8.230 nan 0.000 0.429 392 G N 0.240 109.071 108.800 0.052 0.000 3.042 392 G HA2 0.682 4.641 3.960 -0.003 0.000 0.278 392 G HA3 0.682 4.641 3.960 -0.003 0.000 0.278 392 G C -1.066 173.895 174.900 0.101 0.000 1.371 392 G CA -0.695 44.516 45.100 0.185 0.000 1.009 392 G HN 0.382 nan 8.290 nan 0.000 0.523 393 I N 1.724 122.384 120.570 0.149 0.000 2.312 393 I HA 0.382 4.550 4.170 -0.003 0.000 0.291 393 I C 1.344 177.511 176.117 0.083 0.000 1.031 393 I CA 0.659 62.010 61.300 0.086 0.000 1.293 393 I CB 0.634 38.705 38.000 0.117 0.000 1.403 393 I HN 0.989 nan 8.210 nan 0.000 0.484 394 G N 5.282 114.120 108.800 0.063 0.000 2.622 394 G HA2 -0.341 3.618 3.960 -0.003 0.000 0.307 394 G HA3 -0.341 3.618 3.960 -0.003 0.000 0.307 394 G C 0.815 175.758 174.900 0.072 0.000 1.226 394 G CA 0.408 45.551 45.100 0.071 0.000 0.997 394 G HN 0.601 nan 8.290 nan 0.000 0.551 395 c N 2.061 120.702 118.600 0.069 0.000 2.563 395 c HA 0.323 4.892 4.570 -0.003 0.000 0.268 395 c C 1.594 175.718 174.090 0.057 0.000 1.365 395 c CA 0.602 56.968 56.329 0.062 0.000 1.754 395 c CB -1.477 41.068 42.510 0.057 0.000 1.932 395 c HN 0.609 nan 8.230 nan 0.000 0.536 396 E N 0.594 120.832 120.200 0.064 0.000 2.521 396 E HA -0.060 4.288 4.350 -0.003 0.000 0.265 396 E C 0.301 176.934 176.600 0.055 0.000 1.291 396 E CA 0.542 56.980 56.400 0.063 0.000 1.092 396 E CB 0.220 29.971 29.700 0.084 0.000 0.992 396 E HN 0.266 nan 8.360 nan 0.000 0.492 397 T N 0.755 115.336 114.554 0.045 0.000 2.884 397 T HA 0.309 4.657 4.350 -0.003 0.000 0.298 397 T C -0.200 174.519 174.700 0.032 0.000 0.998 397 T CA -0.488 61.629 62.100 0.028 0.000 1.124 397 T CB 0.898 69.773 68.868 0.011 0.000 0.931 397 T HN 0.489 nan 8.240 nan 0.000 0.531 398 A N 3.112 125.943 122.820 0.019 0.000 2.454 398 A HA 0.338 4.656 4.320 -0.003 0.000 0.260 398 A C 0.981 178.553 177.584 -0.020 0.000 1.106 398 A CA -0.371 51.681 52.037 0.023 0.000 0.780 398 A CB 0.098 19.096 19.000 -0.003 0.000 1.044 398 A HN 0.993 nan 8.150 nan 0.000 0.498 399 Q N 1.627 121.403 119.800 -0.041 0.000 2.101 399 Q HA 0.242 4.580 4.340 -0.003 0.000 0.236 399 Q C -1.033 174.777 176.000 -0.317 0.000 0.772 399 Q CA -0.197 55.474 55.803 -0.221 0.000 0.944 399 Q CB 0.273 28.791 28.738 -0.366 0.000 1.171 399 Q HN 0.552 nan 8.270 nan 0.000 0.463 400 F N 3.858 123.783 119.950 -0.042 0.000 2.391 400 F HA 0.457 4.982 4.527 -0.002 0.000 0.359 400 F C -2.236 173.517 175.800 -0.079 0.000 1.122 400 F CA -2.703 55.270 58.000 -0.045 0.000 1.120 400 F CB 0.954 39.939 39.000 -0.025 0.000 1.142 400 F HN -0.126 nan 8.300 nan 0.000 0.483 401 P HA 0.024 nan 4.420 nan 0.000 0.267 401 P C 0.983 178.267 177.300 -0.026 0.000 1.209 401 P CA 0.031 63.129 63.100 -0.005 0.000 0.763 401 P CB 0.877 32.568 31.700 -0.015 0.000 0.816 402 L N 6.609 127.783 121.223 -0.081 0.000 1.989 402 L HA -0.136 4.203 4.340 -0.003 0.000 0.211 402 L C -0.777 176.013 176.870 -0.134 0.000 1.071 402 L CA 2.391 57.147 54.840 -0.140 0.000 0.749 402 L CB -1.341 40.608 42.059 -0.183 0.000 0.890 402 L HN 0.395 nan 8.230 nan 0.000 0.431 403 P HA -0.175 nan 4.420 nan 0.000 0.216 403 P C 1.203 178.402 177.300 -0.169 0.000 1.150 403 P CA 1.228 64.286 63.100 -0.070 0.000 0.837 403 P CB 0.086 31.793 31.700 0.012 0.000 0.786 404 Q N -0.918 118.821 119.800 -0.102 0.000 2.083 404 Q HA -0.070 4.268 4.340 -0.003 0.000 0.198 404 Q C 2.153 178.088 176.000 -0.109 0.000 0.969 404 Q CA 1.085 56.842 55.803 -0.077 0.000 0.838 404 Q CB -1.302 27.430 28.738 -0.010 0.000 0.900 404 Q HN 0.042 nan 8.270 nan 0.000 0.436 405 V N 0.177 120.032 119.914 -0.098 0.000 2.255 405 V HA -0.258 3.861 4.120 -0.003 0.000 0.247 405 V C 2.147 178.105 176.094 -0.228 0.000 1.051 405 V CA 2.081 64.334 62.300 -0.078 0.000 1.018 405 V CB -1.414 30.421 31.823 0.021 0.000 0.641 405 V HN 0.563 nan 8.190 nan 0.000 0.445 406 G N -0.164 108.322 108.800 -0.524 0.000 2.529 406 G HA2 -0.319 3.640 3.960 -0.003 0.000 0.219 406 G HA3 -0.319 3.640 3.960 -0.003 0.000 0.219 406 G C 1.637 176.060 174.900 -0.795 0.000 1.177 406 G CA 1.252 45.597 45.100 -1.258 0.000 0.773 406 G HN 0.502 nan 8.290 nan 0.000 0.573 407 K N -0.035 120.027 120.400 -0.563 0.000 2.147 407 K HA -0.079 4.240 4.320 -0.003 0.000 0.205 407 K C 2.138 178.691 176.600 -0.080 0.000 1.049 407 K CA 1.051 57.213 56.287 -0.209 0.000 0.936 407 K CB -0.124 32.296 32.500 -0.133 0.000 0.722 407 K HN 0.253 nan 8.250 nan 0.000 0.446 408 D N 1.338 121.671 120.400 -0.112 0.000 2.077 408 D HA -0.175 4.464 4.640 -0.003 0.000 0.193 408 D C 1.862 178.113 176.300 -0.081 0.000 0.989 408 D CA 0.885 54.847 54.000 -0.063 0.000 0.831 408 D CB -0.194 40.572 40.800 -0.056 0.000 0.979 408 D HN -0.000 nan 8.370 nan 0.000 0.449 409 L N -0.237 120.881 121.223 -0.175 0.000 2.064 409 L HA -0.201 4.137 4.340 -0.003 0.000 0.216 409 L C 2.299 178.989 176.870 -0.300 0.000 1.077 409 L CA 1.766 56.391 54.840 -0.359 0.000 0.766 409 L CB -0.932 40.830 42.059 -0.496 0.000 0.890 409 L HN 0.028 nan 8.230 nan 0.000 0.435 410 F N -0.413 119.409 119.950 -0.213 0.000 2.407 410 F HA -0.051 4.474 4.527 -0.003 0.000 0.299 410 F C 2.524 178.298 175.800 -0.044 0.000 1.097 410 F CA 0.985 58.930 58.000 -0.092 0.000 1.422 410 F CB -0.257 38.735 39.000 -0.014 0.000 1.067 410 F HN 0.027 nan 8.300 nan 0.000 0.539 411 R N 0.049 120.604 120.500 0.091 0.000 2.092 411 R HA -0.136 4.203 4.340 -0.003 0.000 0.231 411 R C 1.650 177.982 176.300 0.053 0.000 1.119 411 R CA 1.491 57.633 56.100 0.071 0.000 0.970 411 R CB -0.383 29.947 30.300 0.050 0.000 0.864 411 R HN 0.237 nan 8.270 nan 0.000 0.440 412 D N 0.804 121.225 120.400 0.036 0.000 2.077 412 D HA -0.118 4.520 4.640 -0.003 0.000 0.196 412 D C 2.042 178.370 176.300 0.046 0.000 0.986 412 D CA 0.960 55.017 54.000 0.097 0.000 0.829 412 D CB -0.378 40.584 40.800 0.271 0.000 0.983 412 D HN 0.108 nan 8.370 nan 0.000 0.453 413 L N 0.490 121.645 121.223 -0.113 0.000 2.051 413 L HA -0.256 4.082 4.340 -0.003 0.000 0.214 413 L C 2.407 179.253 176.870 -0.040 0.000 1.076 413 L CA 1.335 56.074 54.840 -0.170 0.000 0.758 413 L CB -0.454 41.321 42.059 -0.473 0.000 0.890 413 L HN 0.040 nan 8.230 nan 0.000 0.433 414 K N 0.285 120.702 120.400 0.028 0.000 2.148 414 K HA -0.151 4.167 4.320 -0.003 0.000 0.204 414 K C 2.188 178.818 176.600 0.050 0.000 1.050 414 K CA 1.096 57.428 56.287 0.076 0.000 0.942 414 K CB 0.049 32.613 32.500 0.106 0.000 0.724 414 K HN 0.161 nan 8.250 nan 0.000 0.446 415 R N -0.445 120.081 120.500 0.042 0.000 2.073 415 R HA -0.036 4.303 4.340 -0.003 0.000 0.229 415 R C 2.148 178.455 176.300 0.012 0.000 1.120 415 R CA 1.230 57.350 56.100 0.033 0.000 0.967 415 R CB -0.256 30.071 30.300 0.044 0.000 0.862 415 R HN 0.005 nan 8.270 nan 0.000 0.436 416 V N 1.114 121.034 119.914 0.010 0.000 2.392 416 V HA -0.264 3.855 4.120 -0.003 0.000 0.249 416 V C 2.391 178.430 176.094 -0.092 0.000 1.059 416 V CA 2.025 64.306 62.300 -0.032 0.000 1.051 416 V CB -0.699 31.108 31.823 -0.028 0.000 0.658 416 V HN 0.418 nan 8.190 nan 0.000 0.455 417 A N -0.808 121.976 122.820 -0.060 0.000 1.898 417 A HA -0.271 4.047 4.320 -0.003 0.000 0.216 417 A C 2.180 179.769 177.584 0.008 0.000 1.181 417 A CA 1.820 53.833 52.037 -0.039 0.000 0.620 417 A CB -0.483 18.569 19.000 0.086 0.000 0.819 417 A HN 0.599 nan 8.150 nan 0.000 0.442 418 Q N -0.817 118.996 119.800 0.022 0.000 2.077 418 Q HA -0.161 4.177 4.340 -0.003 0.000 0.206 418 Q C 2.206 178.207 176.000 0.001 0.000 0.989 418 Q CA 2.186 58.004 55.803 0.025 0.000 0.853 418 Q CB -0.467 28.283 28.738 0.020 0.000 0.907 418 Q HN 0.676 nan 8.270 nan 0.000 0.418 419 T N 1.120 115.657 114.554 -0.028 0.000 2.737 419 T HA -0.094 4.255 4.350 -0.003 0.000 0.265 419 T C 1.821 176.490 174.700 -0.052 0.000 1.038 419 T CA 0.812 62.884 62.100 -0.047 0.000 1.144 419 T CB -0.181 68.650 68.868 -0.063 0.000 0.866 419 T HN 0.173 nan 8.240 nan 0.000 0.434 420 L N 0.755 121.917 121.223 -0.101 0.000 2.093 420 L HA -0.111 4.227 4.340 -0.003 0.000 0.208 420 L C 2.414 179.306 176.870 0.036 0.000 1.085 420 L CA 1.199 55.957 54.840 -0.138 0.000 0.755 420 L CB -0.432 41.308 42.059 -0.532 0.000 0.904 420 L HN 0.179 nan 8.230 nan 0.000 0.435 421 D N -0.659 119.800 120.400 0.097 0.000 2.178 421 D HA -0.131 4.507 4.640 -0.003 0.000 0.202 421 D C 2.357 178.704 176.300 0.078 0.000 0.974 421 D CA 1.536 55.628 54.000 0.155 0.000 0.841 421 D CB 0.029 40.917 40.800 0.145 0.000 0.953 421 D HN 0.329 nan 8.370 nan 0.000 0.478 422 S N 0.093 115.817 115.700 0.040 0.000 2.402 422 S HA -0.082 4.386 4.470 -0.003 0.000 0.229 422 S C 2.236 176.846 174.600 0.016 0.000 1.021 422 S CA 0.428 58.639 58.200 0.019 0.000 0.974 422 S CB -0.495 62.704 63.200 -0.002 0.000 0.800 422 S HN 0.242 nan 8.310 nan 0.000 0.484 423 I N 2.914 123.493 120.570 0.016 0.000 2.163 423 I HA -0.155 4.014 4.170 -0.003 0.000 0.240 423 I C 1.851 177.988 176.117 0.033 0.000 1.081 423 I CA 1.263 62.573 61.300 0.016 0.000 1.353 423 I CB -0.483 37.525 38.000 0.013 0.000 1.054 423 I HN 0.321 nan 8.210 nan 0.000 0.407 424 N N 0.798 119.535 118.700 0.062 0.000 2.422 424 N HA 0.142 4.881 4.740 -0.003 0.000 0.181 424 N C 0.809 176.350 175.510 0.052 0.000 1.080 424 N CA 0.910 54.000 53.050 0.066 0.000 0.893 424 N CB 0.283 38.836 38.487 0.109 0.000 0.973 424 N HN 0.421 nan 8.380 nan 0.000 0.456 425 G N -0.195 108.635 108.800 0.051 0.000 2.733 425 G HA2 0.327 4.286 3.960 -0.003 0.000 0.686 425 G HA3 0.327 4.286 3.960 -0.003 0.000 0.686 425 G C 0.137 175.065 174.900 0.048 0.000 1.373 425 G CA -0.171 44.952 45.100 0.039 0.000 0.838 425 G HN 0.780 nan 8.290 nan 0.000 0.588 426 G N -0.633 108.191 108.800 0.039 0.000 2.660 426 G HA2 0.408 4.367 3.960 -0.003 0.000 0.215 426 G HA3 0.408 4.367 3.960 -0.003 0.000 0.215 426 G C 0.443 175.375 174.900 0.052 0.000 1.345 426 G CA 1.366 46.488 45.100 0.036 0.000 0.877 426 G HN 2.578 nan 8.290 nan 0.000 0.549 427 E N -2.007 118.221 120.200 0.047 0.000 2.759 427 E HA 0.671 5.020 4.350 -0.003 0.000 0.220 427 E C 2.061 178.700 176.600 0.065 0.000 0.974 427 E CA 1.349 57.788 56.400 0.063 0.000 1.148 427 E CB 0.158 29.886 29.700 0.048 0.000 1.059 427 E HN 2.205 nan 8.360 nan 0.000 0.493 428 A N 0.578 123.414 122.820 0.027 0.000 1.903 428 A HA -0.183 4.136 4.320 -0.003 0.000 0.219 428 A C 1.978 179.551 177.584 -0.019 0.000 1.191 428 A CA 2.015 54.029 52.037 -0.040 0.000 0.638 428 A CB -1.079 17.834 19.000 -0.145 0.000 0.823 428 A HN 0.547 nan 8.150 nan 0.000 0.451 429 Y N -0.136 120.201 120.300 0.060 0.000 2.200 429 Y HA -0.191 4.356 4.550 -0.006 0.000 0.290 429 Y C 2.783 178.734 175.900 0.086 0.000 1.137 429 Y CA 1.826 59.970 58.100 0.074 0.000 1.163 429 Y CB -0.465 38.032 38.460 0.061 0.000 0.988 429 Y HN 0.445 nan 8.280 nan 0.000 0.518 430 Q N 0.001 119.938 119.800 0.228 0.000 2.119 430 Q HA -0.189 4.149 4.340 -0.003 0.000 0.201 430 Q C 2.322 178.405 176.000 0.139 0.000 0.972 430 Q CA 1.324 57.226 55.803 0.164 0.000 0.847 430 Q CB -0.164 28.645 28.738 0.119 0.000 0.903 430 Q HN 0.305 nan 8.270 nan 0.000 0.433 431 K N 0.943 121.408 120.400 0.108 0.000 2.147 431 K HA -0.126 4.192 4.320 -0.003 0.000 0.205 431 K C 1.799 178.458 176.600 0.098 0.000 1.049 431 K CA 1.062 57.397 56.287 0.080 0.000 0.936 431 K CB 0.015 32.544 32.500 0.049 0.000 0.722 431 K HN 0.092 nan 8.250 nan 0.000 0.446 432 V N 1.146 121.140 119.914 0.133 0.000 2.453 432 V HA -0.261 3.857 4.120 -0.003 0.000 0.247 432 V C 2.595 178.835 176.094 0.243 0.000 1.048 432 V CA 1.539 63.943 62.300 0.173 0.000 1.049 432 V CB -0.450 31.497 31.823 0.206 0.000 0.672 432 V HN 0.451 nan 8.190 nan 0.000 0.457 433 C N 0.141 119.615 119.300 0.290 0.000 2.429 433 C HA -0.156 4.303 4.460 -0.003 0.000 0.277 433 C C 2.481 177.606 174.990 0.226 0.000 1.262 433 C CA 0.865 60.124 59.018 0.403 0.000 1.733 433 C CB -1.011 26.945 27.740 0.359 0.000 2.010 433 C HN 0.596 nan 8.230 nan 0.000 0.483 434 D N 0.490 120.971 120.400 0.136 0.000 2.144 434 D HA -0.088 4.550 4.640 -0.003 0.000 0.200 434 D C 2.104 178.407 176.300 0.005 0.000 0.978 434 D CA 1.043 55.078 54.000 0.059 0.000 0.833 434 D CB -0.452 40.380 40.800 0.053 0.000 0.961 434 D HN 0.620 nan 8.370 nan 0.000 0.470 435 E N 0.280 120.492 120.200 0.020 0.000 2.047 435 E HA -0.067 4.282 4.350 -0.003 0.000 0.191 435 E C 2.332 178.877 176.600 -0.091 0.000 0.987 435 E CA 0.519 56.907 56.400 -0.019 0.000 0.799 435 E CB -0.011 29.698 29.700 0.015 0.000 0.752 435 E HN 0.237 nan 8.360 nan 0.000 0.449 436 L N 0.476 121.638 121.223 -0.101 0.000 2.109 436 L HA -0.081 4.258 4.340 -0.003 0.000 0.207 436 L C 2.534 179.085 176.870 -0.532 0.000 1.086 436 L CA 0.282 54.949 54.840 -0.289 0.000 0.760 436 L CB -0.247 41.702 42.059 -0.184 0.000 0.910 436 L HN 0.070 nan 8.230 nan 0.000 0.437 437 V N 0.365 119.950 119.914 -0.549 0.000 2.720 437 V HA -0.230 3.888 4.120 -0.003 0.000 0.256 437 V C 2.528 178.501 176.094 -0.202 0.000 1.082 437 V CA 1.635 63.598 62.300 -0.560 0.000 1.101 437 V CB -0.097 31.493 31.823 -0.389 0.000 0.693 437 V HN 0.434 nan 8.190 nan 0.000 0.479 438 A N -1.602 121.103 122.820 -0.193 0.000 2.067 438 A HA -0.203 4.116 4.320 -0.003 0.000 0.219 438 A C 2.195 179.685 177.584 -0.155 0.000 1.158 438 A CA 1.629 53.593 52.037 -0.122 0.000 0.661 438 A CB -1.040 17.899 19.000 -0.101 0.000 0.801 438 A HN 0.655 nan 8.150 nan 0.000 0.452 439 C N -1.569 117.549 119.300 -0.303 0.000 2.422 439 C HA -0.025 4.434 4.460 -0.003 0.000 0.286 439 C C 2.112 176.929 174.990 -0.288 0.000 1.412 439 C CA 0.488 59.279 59.018 -0.379 0.000 1.786 439 C CB -1.833 25.541 27.740 -0.610 0.000 1.835 439 C HN 0.653 nan 8.230 nan 0.000 0.533 440 F N 0.701 120.623 119.950 -0.047 0.000 2.335 440 F HA -0.005 4.521 4.527 -0.003 0.000 0.296 440 F C 2.145 177.935 175.800 -0.017 0.000 1.091 440 F CA 1.206 59.200 58.000 -0.010 0.000 1.399 440 F CB -0.375 38.554 39.000 -0.119 0.000 1.067 440 F HN 0.211 nan 8.300 nan 0.000 0.520 441 D N -1.051 119.412 120.400 0.105 0.000 2.271 441 D HA -0.031 4.607 4.640 -0.003 0.000 0.206 441 D C 0.400 176.709 176.300 0.015 0.000 0.967 441 D CA 0.786 54.815 54.000 0.048 0.000 0.867 441 D CB -0.094 40.719 40.800 0.022 0.000 0.960 441 D HN 0.055 nan 8.370 nan 0.000 0.509 442 N N 0.413 119.103 118.700 -0.016 0.000 2.851 442 N HA 0.164 4.902 4.740 -0.003 0.000 0.248 442 N C -2.170 173.294 175.510 -0.077 0.000 1.221 442 N CA -1.897 51.129 53.050 -0.041 0.000 0.847 442 N CB 1.625 40.080 38.487 -0.055 0.000 1.150 442 N HN -0.248 nan 8.380 nan 0.000 0.507 443 P HA -0.073 nan 4.420 nan 0.000 0.218 443 P C 0.404 177.628 177.300 -0.127 0.000 1.146 443 P CA 1.017 64.052 63.100 -0.109 0.000 0.813 443 P CB 0.452 32.140 31.700 -0.020 0.000 0.778 444 D N -1.140 119.216 120.400 -0.072 0.000 2.351 444 D HA -0.065 4.574 4.640 -0.003 0.000 0.216 444 D C 1.782 178.033 176.300 -0.083 0.000 0.968 444 D CA 0.676 54.641 54.000 -0.058 0.000 0.899 444 D CB -0.490 40.288 40.800 -0.036 0.000 0.907 444 D HN 0.236 nan 8.370 nan 0.000 0.514 445 L N 0.483 121.636 121.223 -0.116 0.000 2.313 445 L HA 0.012 4.350 4.340 -0.003 0.000 0.214 445 L C 1.235 178.032 176.870 -0.122 0.000 1.119 445 L CA 0.329 55.095 54.840 -0.123 0.000 0.809 445 L CB -0.526 41.447 42.059 -0.143 0.000 0.933 445 L HN 0.079 nan 8.230 nan 0.000 0.449 446 T N -3.451 110.991 114.554 -0.186 0.000 2.802 446 T HA -0.004 4.344 4.350 -0.003 0.000 0.305 446 T C 1.080 175.845 174.700 0.109 0.000 1.053 446 T CA -0.428 61.558 62.100 -0.189 0.000 1.058 446 T CB 0.612 69.219 68.868 -0.434 0.000 0.988 446 T HN -0.113 nan 8.240 nan 0.000 0.539 447 F N 1.244 121.171 119.950 -0.039 0.000 2.134 447 F HA -0.059 4.466 4.527 -0.003 0.000 0.299 447 F C 3.049 178.937 175.800 0.147 0.000 1.097 447 F CA 1.231 59.342 58.000 0.185 0.000 1.264 447 F CB -1.472 37.678 39.000 0.249 0.000 1.001 447 F HN 0.789 nan 8.300 nan 0.000 0.479 448 S N -0.025 115.801 115.700 0.210 0.000 2.383 448 S HA -0.077 4.392 4.470 -0.003 0.000 0.227 448 S C 2.261 176.902 174.600 0.068 0.000 1.026 448 S CA 0.791 59.057 58.200 0.110 0.000 0.981 448 S CB -0.954 62.275 63.200 0.047 0.000 0.818 448 S HN 0.228 nan 8.310 nan 0.000 0.472 449 A N 2.350 125.191 122.820 0.035 0.000 1.898 449 A HA 0.049 4.368 4.320 -0.003 0.000 0.216 449 A C 2.395 179.998 177.584 0.032 0.000 1.181 449 A CA 1.125 53.170 52.037 0.013 0.000 0.620 449 A CB -0.560 18.429 19.000 -0.018 0.000 0.819 449 A HN 0.511 nan 8.150 nan 0.000 0.442 450 R N -1.205 119.338 120.500 0.073 0.000 2.081 450 R HA -0.099 4.240 4.340 -0.003 0.000 0.235 450 R C 1.977 178.422 176.300 0.243 0.000 1.131 450 R CA 1.539 57.695 56.100 0.094 0.000 0.960 450 R CB -0.432 29.840 30.300 -0.048 0.000 0.856 450 R HN 0.509 nan 8.270 nan 0.000 0.436 451 I N 0.572 121.318 120.570 0.293 0.000 2.353 451 I HA -0.172 3.996 4.170 -0.003 0.000 0.248 451 I C 1.874 177.980 176.117 -0.018 0.000 1.119 451 I CA 0.879 62.257 61.300 0.131 0.000 1.417 451 I CB -0.213 37.774 38.000 -0.022 0.000 1.078 451 I HN 0.072 nan 8.210 nan 0.000 0.421 452 L N 0.685 121.889 121.223 -0.032 0.000 2.083 452 L HA -0.183 4.156 4.340 -0.003 0.000 0.209 452 L C 2.581 179.359 176.870 -0.153 0.000 1.083 452 L CA 1.903 56.663 54.840 -0.134 0.000 0.752 452 L CB -0.952 41.024 42.059 -0.139 0.000 0.899 452 L HN 0.257 nan 8.230 nan 0.000 0.433 453 R N -0.941 119.515 120.500 -0.074 0.000 2.066 453 R HA -0.132 4.206 4.340 -0.003 0.000 0.232 453 R C 2.526 178.796 176.300 -0.050 0.000 1.131 453 R CA 1.855 57.919 56.100 -0.059 0.000 0.955 453 R CB -0.981 29.306 30.300 -0.022 0.000 0.851 453 R HN 0.416 nan 8.270 nan 0.000 0.432 454 S N -0.533 115.159 115.700 -0.014 0.000 2.383 454 S HA -0.109 4.359 4.470 -0.003 0.000 0.229 454 S C 1.887 176.430 174.600 -0.094 0.000 1.030 454 S CA 1.571 59.760 58.200 -0.018 0.000 1.002 454 S CB -0.142 63.075 63.200 0.029 0.000 0.829 454 S HN 0.432 nan 8.310 nan 0.000 0.467 455 M N 0.028 119.547 119.600 -0.135 0.000 2.319 455 M HA 0.071 4.549 4.480 -0.003 0.000 0.265 455 M C 1.792 178.015 176.300 -0.128 0.000 1.068 455 M CA 1.016 56.225 55.300 -0.152 0.000 1.118 455 M CB -0.251 32.247 32.600 -0.170 0.000 1.395 455 M HN 0.354 nan 8.290 nan 0.000 0.435 456 I N -0.162 120.320 120.570 -0.145 0.000 2.406 456 I HA -0.227 3.941 4.170 -0.003 0.000 0.249 456 I C 1.454 177.532 176.117 -0.065 0.000 1.122 456 I CA 0.974 62.201 61.300 -0.123 0.000 1.431 456 I CB -0.219 37.690 38.000 -0.152 0.000 1.087 456 I HN 0.170 nan 8.210 nan 0.000 0.424 457 D N 0.242 120.610 120.400 -0.054 0.000 2.194 457 D HA -0.052 4.587 4.640 -0.003 0.000 0.204 457 D C 1.331 177.619 176.300 -0.020 0.000 0.964 457 D CA 0.784 54.766 54.000 -0.029 0.000 0.846 457 D CB -0.227 40.562 40.800 -0.019 0.000 0.962 457 D HN 0.334 nan 8.370 nan 0.000 0.490 464 G N 2.288 110.799 108.800 -0.480 0.000 2.446 464 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.217 464 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.217 464 G C 1.355 176.062 174.900 -0.320 0.000 1.168 464 G CA 1.477 46.124 45.100 -0.756 0.000 0.771 464 G HN 0.543 nan 8.290 nan 0.000 0.551 465 K N 0.798 121.258 120.400 0.100 0.000 2.057 465 K HA 0.046 4.364 4.320 -0.003 0.000 0.207 465 K C 2.870 179.520 176.600 0.084 0.000 1.049 465 K CA 1.113 57.532 56.287 0.220 0.000 0.931 465 K CB -0.250 32.404 32.500 0.258 0.000 0.714 465 K HN 0.283 nan 8.250 nan 0.000 0.440 466 A N 1.064 123.904 122.820 0.033 0.000 1.929 466 A HA -0.083 4.236 4.320 -0.003 0.000 0.216 466 A C 1.885 179.501 177.584 0.054 0.000 1.176 466 A CA 0.974 53.038 52.037 0.044 0.000 0.628 466 A CB -0.484 18.551 19.000 0.057 0.000 0.816 466 A HN 0.132 nan 8.150 nan 0.000 0.444 467 F N 0.289 120.054 119.950 -0.309 0.000 2.146 467 F HA -0.016 4.510 4.527 -0.002 0.000 0.298 467 F C 2.799 178.249 175.800 -0.584 0.000 1.096 467 F CA 0.289 57.942 58.000 -0.578 0.000 1.275 467 F CB -0.994 37.654 39.000 -0.587 0.000 1.008 467 F HN 0.268 nan 8.300 nan 0.000 0.480 468 A N -0.255 122.521 122.820 -0.074 0.000 1.933 468 A HA -0.237 4.081 4.320 -0.003 0.000 0.218 468 A C 2.128 179.740 177.584 0.047 0.000 1.175 468 A CA 2.001 54.062 52.037 0.041 0.000 0.628 468 A CB -0.723 18.358 19.000 0.135 0.000 0.814 468 A HN 0.357 nan 8.150 nan 0.000 0.444 469 E N 0.231 120.439 120.200 0.014 0.000 2.046 469 E HA 0.051 4.400 4.350 -0.003 0.000 0.190 469 E C 1.961 178.554 176.600 -0.011 0.000 0.982 469 E CA 1.547 57.960 56.400 0.021 0.000 0.800 469 E CB -0.535 29.179 29.700 0.024 0.000 0.756 469 E HN 0.396 nan 8.360 nan 0.000 0.449 470 A N -0.091 122.676 122.820 -0.088 0.000 1.908 470 A HA -0.171 4.147 4.320 -0.003 0.000 0.218 470 A C 2.037 179.616 177.584 -0.008 0.000 1.181 470 A CA 1.651 53.621 52.037 -0.112 0.000 0.627 470 A CB -1.028 17.817 19.000 -0.257 0.000 0.818 470 A HN 0.437 nan 8.150 nan 0.000 0.445 471 Y N -0.257 120.026 120.300 -0.029 0.000 2.263 471 Y HA -0.096 4.453 4.550 -0.002 0.000 0.292 471 Y C 2.464 178.363 175.900 -0.003 0.000 1.130 471 Y CA 0.849 58.930 58.100 -0.031 0.000 1.179 471 Y CB -0.755 37.691 38.460 -0.024 0.000 0.998 471 Y HN 0.412 nan 8.280 nan 0.000 0.532 472 R N 0.650 121.248 120.500 0.163 0.000 2.083 472 R HA -0.190 4.149 4.340 -0.003 0.000 0.237 472 R C 1.615 177.951 176.300 0.060 0.000 1.137 472 R CA 1.885 58.045 56.100 0.101 0.000 0.951 472 R CB -0.217 30.131 30.300 0.079 0.000 0.851 472 R HN 0.258 nan 8.270 nan 0.000 0.434 473 N N 0.846 119.576 118.700 0.049 0.000 2.188 473 N HA -0.146 4.592 4.740 -0.003 0.000 0.184 473 N C 1.718 177.242 175.510 0.023 0.000 1.018 473 N CA 0.827 53.892 53.050 0.025 0.000 0.858 473 N CB -0.286 38.209 38.487 0.013 0.000 0.989 473 N HN 0.180 nan 8.380 nan 0.000 0.426 474 L N 0.978 122.227 121.223 0.043 0.000 2.005 474 L HA 0.005 4.343 4.340 -0.003 0.000 0.207 474 L C 2.052 178.928 176.870 0.010 0.000 1.072 474 L CA 1.209 56.068 54.840 0.031 0.000 0.744 474 L CB -0.444 41.654 42.059 0.065 0.000 0.895 474 L HN 0.084 nan 8.230 nan 0.000 0.433 475 L N -1.130 120.103 121.223 0.018 0.000 2.093 475 L HA -0.182 4.157 4.340 -0.003 0.000 0.208 475 L C 2.697 179.558 176.870 -0.015 0.000 1.085 475 L CA 1.038 55.874 54.840 -0.006 0.000 0.755 475 L CB -0.484 41.580 42.059 0.008 0.000 0.904 475 L HN 0.206 nan 8.230 nan 0.000 0.435 476 R N -0.116 120.379 120.500 -0.009 0.000 2.159 476 R HA -0.147 4.192 4.340 -0.003 0.000 0.237 476 R C 1.750 178.035 176.300 -0.025 0.000 1.131 476 R CA 0.967 57.052 56.100 -0.025 0.000 0.982 476 R CB 0.011 30.299 30.300 -0.020 0.000 0.868 476 R HN 0.350 nan 8.270 nan 0.000 0.453 477 E N 0.178 120.368 120.200 -0.017 0.000 2.474 477 E HA 0.015 4.364 4.350 -0.003 0.000 0.194 477 E C -0.280 176.310 176.600 -0.018 0.000 1.041 477 E CA 0.353 56.743 56.400 -0.016 0.000 0.874 477 E CB 0.353 30.046 29.700 -0.012 0.000 0.914 477 E HN 0.395 nan 8.360 nan 0.000 0.498 478 E N 2.203 122.389 120.200 -0.022 0.000 2.200 478 E HA 0.219 4.568 4.350 -0.003 0.000 0.283 478 E C -2.377 174.210 176.600 -0.022 0.000 1.015 478 E CA -2.132 54.253 56.400 -0.025 0.000 0.819 478 E CB 1.021 30.701 29.700 -0.034 0.000 1.081 478 E HN -0.085 nan 8.360 nan 0.000 0.397 479 P HA -0.010 nan 4.420 nan 0.000 0.269 479 P C -0.432 176.860 177.300 -0.014 0.000 1.215 479 P CA -0.033 63.061 63.100 -0.009 0.000 0.780 479 P CB 0.505 32.200 31.700 -0.007 0.000 0.898 480 L N 1.950 123.173 121.223 -0.001 0.000 2.461 480 L HA 0.046 4.384 4.340 -0.003 0.000 0.272 480 L C 1.489 178.343 176.870 -0.026 0.000 1.197 480 L CA 0.561 55.396 54.840 -0.008 0.000 0.836 480 L CB -0.038 42.040 42.059 0.031 0.000 1.105 480 L HN 0.518 nan 8.230 nan 0.000 0.477 481 E N 1.607 121.775 120.200 -0.053 0.000 2.364 481 E HA 0.104 4.452 4.350 -0.003 0.000 0.203 481 E C 1.518 178.079 176.600 -0.065 0.000 0.888 481 E CA 0.341 56.710 56.400 -0.052 0.000 0.989 481 E CB 0.615 30.282 29.700 -0.054 0.000 0.985 481 E HN 0.616 nan 8.360 nan 0.000 0.499 482 I N 0.599 121.098 120.570 -0.118 0.000 3.132 482 I HA 0.055 4.223 4.170 -0.003 0.000 0.255 482 I C 0.591 176.617 176.117 -0.152 0.000 1.118 482 I CA 0.092 61.310 61.300 -0.137 0.000 1.463 482 I CB 0.452 38.312 38.000 -0.233 0.000 1.356 482 I HN -0.094 nan 8.210 nan 0.000 0.463 483 L N 1.717 122.790 121.223 -0.249 0.000 2.418 483 L HA 0.307 4.646 4.340 -0.003 0.000 0.265 483 L C 0.035 176.857 176.870 -0.080 0.000 1.143 483 L CA -0.364 54.324 54.840 -0.254 0.000 0.809 483 L CB 0.421 42.169 42.059 -0.519 0.000 1.124 483 L HN 0.141 nan 8.230 nan 0.000 0.456 484 R N 1.419 121.889 120.500 -0.051 0.000 2.500 484 R HA 0.182 4.521 4.340 -0.003 0.000 0.275 484 R C 0.660 177.021 176.300 0.102 0.000 1.051 484 R CA -0.852 55.263 56.100 0.025 0.000 1.088 484 R CB 0.903 31.215 30.300 0.020 0.000 1.063 484 R HN 0.534 nan 8.270 nan 0.000 0.511 485 E N 2.013 122.300 120.200 0.146 0.000 2.118 485 E HA -0.239 4.109 4.350 -0.003 0.000 0.195 485 E C 1.217 177.913 176.600 0.160 0.000 0.992 485 E CA 1.534 58.059 56.400 0.208 0.000 0.804 485 E CB -0.006 29.819 29.700 0.208 0.000 0.741 485 E HN 0.585 nan 8.360 nan 0.000 0.458 486 E N 1.186 121.449 120.200 0.105 0.000 2.171 486 E HA -0.173 4.176 4.350 -0.003 0.000 0.197 486 E C 1.705 178.337 176.600 0.054 0.000 0.997 486 E CA 1.259 57.705 56.400 0.077 0.000 0.810 486 E CB -0.127 29.605 29.700 0.053 0.000 0.738 486 E HN 0.246 nan 8.360 nan 0.000 0.467 487 D N -0.489 119.924 120.400 0.021 0.000 2.117 487 D HA -0.131 4.507 4.640 -0.003 0.000 0.198 487 D C 1.647 177.924 176.300 -0.037 0.000 0.982 487 D CA 0.799 54.790 54.000 -0.015 0.000 0.828 487 D CB -0.288 40.456 40.800 -0.093 0.000 0.967 487 D HN 0.175 nan 8.370 nan 0.000 0.464 488 F N 0.870 120.791 119.950 -0.048 0.000 2.095 488 F HA -0.174 4.351 4.527 -0.002 0.000 0.298 488 F C 2.579 178.342 175.800 -0.062 0.000 1.104 488 F CA 0.670 58.568 58.000 -0.170 0.000 1.232 488 F CB -0.762 37.651 39.000 -0.977 0.000 0.987 488 F HN -0.163 nan 8.300 nan 0.000 0.475 489 V N -0.292 119.710 119.914 0.147 0.000 2.358 489 V HA -0.280 3.838 4.120 -0.003 0.000 0.246 489 V C 2.532 178.673 176.094 0.078 0.000 1.047 489 V CA 1.635 64.020 62.300 0.142 0.000 1.035 489 V CB -1.270 30.634 31.823 0.135 0.000 0.658 489 V HN 0.364 nan 8.190 nan 0.000 0.452 490 A N 0.078 122.923 122.820 0.040 0.000 1.908 490 A HA -0.271 4.047 4.320 -0.003 0.000 0.218 490 A C 2.198 179.748 177.584 -0.056 0.000 1.181 490 A CA 2.217 54.253 52.037 -0.002 0.000 0.627 490 A CB -0.460 18.537 19.000 -0.005 0.000 0.818 490 A HN 0.565 nan 8.150 nan 0.000 0.445 491 E N -0.040 120.096 120.200 -0.107 0.000 2.158 491 E HA -0.122 4.227 4.350 -0.003 0.000 0.191 491 E C 2.082 178.577 176.600 -0.174 0.000 0.982 491 E CA 1.043 57.267 56.400 -0.294 0.000 0.823 491 E CB -0.300 29.016 29.700 -0.640 0.000 0.766 491 E HN 0.547 nan 8.360 nan 0.000 0.468 492 R N 0.771 121.293 120.500 0.038 0.000 2.094 492 R HA -0.220 4.118 4.340 -0.003 0.000 0.239 492 R C 1.962 178.297 176.300 0.058 0.000 1.137 492 R CA 2.103 58.284 56.100 0.134 0.000 0.943 492 R CB -0.311 30.096 30.300 0.178 0.000 0.850 492 R HN 0.274 nan 8.270 nan 0.000 0.433 493 E N -0.151 120.067 120.200 0.030 0.000 2.051 493 E HA -0.188 4.161 4.350 -0.003 0.000 0.192 493 E C 2.015 178.606 176.600 -0.016 0.000 0.991 493 E CA 1.273 57.681 56.400 0.013 0.000 0.799 493 E CB -0.166 29.540 29.700 0.010 0.000 0.748 493 E HN 0.533 nan 8.360 nan 0.000 0.449 494 A N 1.480 124.266 122.820 -0.056 0.000 1.933 494 A HA -0.193 4.125 4.320 -0.003 0.000 0.218 494 A C 2.363 179.898 177.584 -0.082 0.000 1.175 494 A CA 1.935 53.924 52.037 -0.080 0.000 0.628 494 A CB -0.556 18.370 19.000 -0.124 0.000 0.814 494 A HN 0.335 nan 8.150 nan 0.000 0.444 495 S N -0.155 115.487 115.700 -0.096 0.000 2.368 495 S HA -0.173 4.296 4.470 -0.003 0.000 0.224 495 S C 1.722 176.325 174.600 0.005 0.000 1.029 495 S CA 1.327 59.493 58.200 -0.056 0.000 0.988 495 S CB -0.507 62.689 63.200 -0.006 0.000 0.838 495 S HN 0.645 nan 8.310 nan 0.000 0.462 496 E N 1.074 121.289 120.200 0.026 0.000 2.077 496 E HA -0.088 4.260 4.350 -0.003 0.000 0.193 496 E C 2.516 179.123 176.600 0.011 0.000 0.989 496 E CA 0.852 57.272 56.400 0.033 0.000 0.800 496 E CB -0.111 29.613 29.700 0.041 0.000 0.746 496 E HN 0.453 nan 8.360 nan 0.000 0.452 497 R N 0.334 120.833 120.500 -0.002 0.000 2.073 497 R HA -0.106 4.232 4.340 -0.003 0.000 0.234 497 R C 2.388 178.680 176.300 -0.013 0.000 1.134 497 R CA 1.299 57.393 56.100 -0.009 0.000 0.952 497 R CB -0.137 30.154 30.300 -0.016 0.000 0.850 497 R HN 0.006 nan 8.270 nan 0.000 0.433 498 R N 0.316 120.803 120.500 -0.022 0.000 2.120 498 R HA -0.180 4.159 4.340 -0.003 0.000 0.234 498 R C 2.384 178.674 176.300 -0.017 0.000 1.123 498 R CA 1.653 57.738 56.100 -0.025 0.000 0.975 498 R CB -0.106 30.170 30.300 -0.039 0.000 0.866 498 R HN 0.317 nan 8.270 nan 0.000 0.446 499 Q N 0.367 120.163 119.800 -0.006 0.000 2.083 499 Q HA -0.211 4.127 4.340 -0.003 0.000 0.198 499 Q C 1.870 177.865 176.000 -0.010 0.000 0.969 499 Q CA 1.474 57.276 55.803 -0.002 0.000 0.838 499 Q CB 0.114 28.863 28.738 0.019 0.000 0.900 499 Q HN 0.395 nan 8.270 nan 0.000 0.436 500 Q N 0.225 120.021 119.800 -0.006 0.000 2.135 500 Q HA -0.214 4.125 4.340 -0.003 0.000 0.204 500 Q C 1.862 177.854 176.000 -0.014 0.000 0.981 500 Q CA 1.755 57.553 55.803 -0.010 0.000 0.856 500 Q CB 0.056 28.791 28.738 -0.005 0.000 0.902 500 Q HN 0.475 nan 8.270 nan 0.000 0.425 501 E N -0.017 120.174 120.200 -0.014 0.000 2.072 501 E HA -0.152 4.197 4.350 -0.003 0.000 0.191 501 E C 1.895 178.485 176.600 -0.018 0.000 0.985 501 E CA 1.054 57.445 56.400 -0.014 0.000 0.801 501 E CB 0.037 29.728 29.700 -0.014 0.000 0.750 501 E HN 0.376 nan 8.360 nan 0.000 0.452 502 M N 0.086 119.671 119.600 -0.024 0.000 2.254 502 M HA -0.126 4.352 4.480 -0.003 0.000 0.265 502 M C 1.924 178.196 176.300 -0.047 0.000 1.066 502 M CA 1.211 56.490 55.300 -0.034 0.000 1.123 502 M CB -0.031 32.543 32.600 -0.044 0.000 1.388 502 M HN 0.023 nan 8.290 nan 0.000 0.425 503 E N 0.514 120.688 120.200 -0.043 0.000 2.150 503 E HA -0.128 4.220 4.350 -0.003 0.000 0.193 503 E C 2.028 178.607 176.600 -0.035 0.000 0.985 503 E CA 1.225 57.596 56.400 -0.048 0.000 0.814 503 E CB -0.024 29.652 29.700 -0.039 0.000 0.752 503 E HN 0.512 nan 8.360 nan 0.000 0.466 504 A N 0.628 123.434 122.820 -0.023 0.000 2.021 504 A HA 0.175 4.493 4.320 -0.003 0.000 0.216 504 A C 2.135 179.714 177.584 -0.009 0.000 1.163 504 A CA 0.948 52.976 52.037 -0.014 0.000 0.676 504 A CB 0.003 18.997 19.000 -0.009 0.000 0.818 504 A HN 0.238 nan 8.150 nan 0.000 0.453 505 A N -0.365 122.449 122.820 -0.011 0.000 2.238 505 A HA 0.161 4.479 4.320 -0.003 0.000 0.208 505 A C 0.038 177.625 177.584 0.005 0.000 1.177 505 A CA 0.011 52.047 52.037 -0.000 0.000 0.804 505 A CB -0.211 18.790 19.000 0.002 0.000 0.823 505 A HN 0.309 nan 8.150 nan 0.000 0.482 506 D N 0.704 121.098 120.400 -0.011 0.000 2.371 506 D HA 0.212 4.850 4.640 -0.003 0.000 0.256 506 D C 1.441 177.751 176.300 0.017 0.000 1.193 506 D CA 0.928 54.922 54.000 -0.009 0.000 0.881 506 D CB 1.489 42.260 40.800 -0.049 0.000 1.143 506 D HN 0.423 nan 8.370 nan 0.000 0.473 507 T N -0.130 114.451 114.554 0.044 0.000 2.988 507 T HA -0.010 4.338 4.350 -0.003 0.000 0.240 507 T C 0.838 175.575 174.700 0.060 0.000 1.014 507 T CA -0.186 61.943 62.100 0.048 0.000 1.155 507 T CB -0.013 68.886 68.868 0.051 0.000 0.872 507 T HN 0.463 nan 8.240 nan 0.000 0.440 508 E N 3.383 123.639 120.200 0.093 0.000 2.349 508 E HA 0.402 4.750 4.350 -0.003 0.000 0.262 508 E C -2.575 174.093 176.600 0.114 0.000 1.088 508 E CA -2.282 54.184 56.400 0.110 0.000 0.899 508 E CB -0.031 29.761 29.700 0.153 0.000 1.044 508 E HN 0.223 nan 8.360 nan 0.000 0.420 509 P HA -0.015 nan 4.420 nan 0.000 0.276 509 P C 0.258 177.685 177.300 0.213 0.000 1.244 509 P CA -0.489 62.692 63.100 0.134 0.000 0.801 509 P CB 0.493 32.256 31.700 0.104 0.000 1.006 510 F N 2.393 122.370 119.950 0.045 0.000 2.087 510 F HA -0.290 4.235 4.527 -0.003 0.000 0.299 510 F C 2.298 178.198 175.800 0.166 0.000 1.100 510 F CA 2.267 60.310 58.000 0.072 0.000 1.226 510 F CB -1.386 37.634 39.000 0.033 0.000 0.983 510 F HN 0.418 nan 8.300 nan 0.000 0.479 511 A N -0.329 122.484 122.820 -0.011 0.000 1.940 511 A HA -0.173 4.145 4.320 -0.003 0.000 0.219 511 A C 2.232 179.788 177.584 -0.046 0.000 1.176 511 A CA 2.437 54.407 52.037 -0.111 0.000 0.631 511 A CB -1.368 17.619 19.000 -0.021 0.000 0.814 511 A HN 0.305 nan 8.150 nan 0.000 0.446 512 V N -3.390 116.551 119.914 0.044 0.000 2.951 512 V HA -0.154 3.965 4.120 -0.003 0.000 0.255 512 V C 2.044 178.191 176.094 0.088 0.000 1.088 512 V CA 1.039 63.371 62.300 0.054 0.000 1.109 512 V CB -1.188 30.674 31.823 0.066 0.000 0.724 512 V HN 0.748 nan 8.190 nan 0.000 0.471 513 W N 1.129 122.402 121.300 -0.044 0.000 2.333 513 W HA -0.177 4.481 4.660 -0.003 0.000 0.316 513 W C 2.195 178.673 176.519 -0.068 0.000 1.215 513 W CA 1.977 59.305 57.345 -0.029 0.000 1.278 513 W CB -0.320 29.174 29.460 0.056 0.000 1.154 513 W HN 0.127 nan 8.180 nan 0.000 0.486 514 L N 0.111 121.386 121.223 0.088 0.000 1.990 514 L HA -0.222 4.116 4.340 -0.003 0.000 0.213 514 L C 1.636 178.443 176.870 -0.105 0.000 1.072 514 L CA 1.264 56.099 54.840 -0.008 0.000 0.755 514 L CB -1.438 40.611 42.059 -0.017 0.000 0.889 514 L HN -0.084 nan 8.230 nan 0.000 0.432 515 E N 0.000 120.152 120.200 -0.080 0.000 2.725 515 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 515 E CA 0.000 56.350 56.400 -0.083 0.000 0.976 515 E CB 0.000 29.669 29.700 -0.052 0.000 0.812 515 E HN 0.000 nan 8.360 nan 0.000 0.440