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 1q57_1_G DATA FIRST_RESID 64 DATA SEQUENCE MTYNVWNFGE SNGRYSALTA RGISKETCQK AGYWIAKVDG VMYQVADYRD DATA SEQUENCE QNGNIVSQKV RDKDKNFKTT GSHKSDALFG KHLWNGGKKI VVTEGEIDML DATA SEQUENCE TVMELQDCKY PVVSLGHGAS AAKKTCAANY EYFDQFEQII LMFDMDEAGR DATA SEQUENCE KAVEEAAQVL PAGKVRVAVL PCKDANECHL NGHDREIMEQ VWNAGPWIPD DATA SEQUENCE GVVSALSLRE RIREHLSSEE SVGLLFSGCT GINDKTLGAR GGEVIMVTSG DATA SEQUENCE SGMVMSTFVR QQALQWGTAM GKKVGLAMLE ESVEETAEDL IGLHNRVRLR DATA SEQUENCE QSDSLKREII ENGKFDQWFD ELFGNDTFHL YDSFXXXETD RLLAKLAYMR DATA SEQUENCE SGLGCDVIIL DHISIVVSAS GESDERKMID NLMTKLKGFA KSTGVVLVVI DATA SEQUENCE CHLKNPDKGK AHEEGRPVSI TDLRGSGALR QLSDTIIALE RNQQGDMPNL DATA SEQUENCE VLVRILKCRF TGDTGIAGYM EYNKETGWLE PSSYSG 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 64 M HA 0.000 nan 4.480 nan 0.000 0.227 64 M C 0.000 176.273 176.300 -0.044 0.000 1.140 64 M CA 0.000 55.285 55.300 -0.026 0.000 0.988 64 M CB 0.000 nan 32.600 nan 0.000 1.302 65 T N -0.689 113.861 114.554 -0.007 0.000 2.899 65 T HA 0.638 4.988 4.350 0.000 0.000 0.295 65 T C -0.078 174.650 174.700 0.047 0.000 1.033 65 T CA 0.010 62.120 62.100 0.017 0.000 1.084 65 T CB 0.032 68.940 68.868 0.067 0.000 0.979 65 T HN 1.065 nan 8.240 nan 0.000 0.532 66 Y N 4.071 124.396 120.300 0.042 0.000 2.852 66 Y HA -0.000 4.550 4.550 0.000 0.000 0.343 66 Y C 1.451 177.401 175.900 0.083 0.000 1.280 66 Y CA -0.080 58.055 58.100 0.059 0.000 1.604 66 Y CB -0.026 38.456 38.460 0.037 0.000 1.216 66 Y HN 0.765 nan 8.280 nan 0.000 0.541 67 N N 1.968 120.822 118.700 0.257 0.000 2.441 67 N HA 0.051 4.791 4.740 0.000 0.000 0.251 67 N C -0.785 174.893 175.510 0.280 0.000 1.242 67 N CA -0.387 52.792 53.050 0.214 0.000 0.898 67 N CB 0.460 39.047 38.487 0.166 0.000 1.100 67 N HN 0.250 nan 8.380 nan 0.000 0.443 68 V N -0.980 119.069 119.914 0.226 0.000 2.599 68 V HA -0.004 4.116 4.120 0.000 0.000 0.300 68 V C 0.319 176.638 176.094 0.375 0.000 1.034 68 V CA -0.721 61.733 62.300 0.256 0.000 1.115 68 V CB -0.659 31.279 31.823 0.193 0.000 0.934 68 V HN 0.552 nan 8.190 nan 0.000 0.485 69 W N 3.666 125.056 121.300 0.151 0.000 2.446 69 W HA 0.290 4.950 4.660 0.000 0.000 0.316 69 W C 0.688 177.326 176.519 0.198 0.000 1.376 69 W CA -0.890 56.564 57.345 0.182 0.000 1.300 69 W CB -0.637 28.965 29.460 0.236 0.000 1.351 69 W HN 0.622 nan 8.180 nan 0.000 0.530 70 N N 3.290 122.118 118.700 0.213 0.000 2.470 70 N HA 0.046 4.786 4.740 0.000 0.000 0.268 70 N C -0.580 174.930 175.510 0.001 0.000 1.136 70 N CA -0.677 52.423 53.050 0.083 0.000 0.961 70 N CB 0.434 38.937 38.487 0.026 0.000 1.067 70 N HN 0.151 nan 8.380 nan 0.000 0.468 71 F N 2.554 122.295 119.950 -0.349 0.000 2.541 71 F HA 0.272 4.799 4.527 0.000 0.000 0.378 71 F C 1.388 177.013 175.800 -0.292 0.000 1.068 71 F CA 0.848 58.485 58.000 -0.604 0.000 1.199 71 F CB -0.200 38.296 39.000 -0.839 0.000 1.091 71 F HN 0.717 nan 8.300 nan 0.000 0.555 72 G N 4.550 113.356 108.800 0.010 0.000 2.850 72 G HA2 -0.278 3.682 3.960 0.000 0.000 0.207 72 G HA3 -0.278 3.682 3.960 0.000 0.000 0.207 72 G C 1.322 176.203 174.900 -0.033 0.000 1.302 72 G CA 0.147 45.285 45.100 0.065 0.000 0.832 72 G HN 0.516 nan 8.290 nan 0.000 0.543 73 E N 1.257 121.429 120.200 -0.047 0.000 2.068 73 E HA -0.116 4.234 4.350 0.000 0.000 0.207 73 E C 1.446 177.954 176.600 -0.153 0.000 1.032 73 E CA 1.660 58.005 56.400 -0.092 0.000 0.839 73 E CB -0.301 29.342 29.700 -0.095 0.000 0.758 73 E HN 0.727 nan 8.360 nan 0.000 0.457 74 S N 0.813 116.404 115.700 -0.182 0.000 2.499 74 S HA 0.241 4.712 4.470 0.000 0.000 0.279 74 S C -0.205 174.327 174.600 -0.114 0.000 1.219 74 S CA -0.699 57.365 58.200 -0.225 0.000 1.062 74 S CB 0.702 63.682 63.200 -0.366 0.000 0.978 74 S HN 0.097 nan 8.310 nan 0.000 0.489 75 N N 2.160 120.793 118.700 -0.112 0.000 2.814 75 N HA 0.208 4.948 4.740 0.000 0.000 0.304 75 N C 0.532 175.974 175.510 -0.113 0.000 1.211 75 N CA -0.333 52.665 53.050 -0.088 0.000 1.158 75 N CB -0.020 38.432 38.487 -0.058 0.000 1.458 75 N HN 0.802 nan 8.380 nan 0.000 0.519 76 G N 1.271 109.896 108.800 -0.292 0.000 2.415 76 G HA2 0.422 4.382 3.960 0.000 0.000 0.269 76 G HA3 0.422 4.382 3.960 0.000 0.000 0.269 76 G C -0.133 174.545 174.900 -0.370 0.000 1.209 76 G CA -0.566 44.173 45.100 -0.602 0.000 0.835 76 G HN 0.440 nan 8.290 nan 0.000 0.534 77 R N 0.373 120.803 120.500 -0.116 0.000 2.651 77 R HA 0.219 4.559 4.340 0.000 0.000 0.278 77 R C -1.723 174.695 176.300 0.196 0.000 1.010 77 R CA -0.867 55.303 56.100 0.117 0.000 0.896 77 R CB 1.850 32.209 30.300 0.098 0.000 1.211 77 R HN 0.483 nan 8.270 nan 0.000 0.456 78 Y N 1.710 122.219 120.300 0.347 0.000 2.714 78 Y HA 0.178 4.728 4.550 0.000 0.000 0.333 78 Y C 0.554 176.570 175.900 0.194 0.000 1.220 78 Y CA -0.630 57.646 58.100 0.293 0.000 1.513 78 Y CB 0.335 38.954 38.460 0.265 0.000 1.435 78 Y HN 0.512 nan 8.280 nan 0.000 0.489 79 S N 1.004 116.883 115.700 0.299 0.000 2.608 79 S HA 0.850 5.320 4.470 0.000 0.000 0.291 79 S C 0.049 174.763 174.600 0.191 0.000 1.146 79 S CA -0.906 57.413 58.200 0.198 0.000 1.043 79 S CB 1.644 64.923 63.200 0.131 0.000 1.037 79 S HN 0.592 nan 8.310 nan 0.000 0.520 80 A N 2.497 125.407 122.820 0.150 0.000 2.450 80 A HA 0.467 4.787 4.320 0.000 0.000 0.255 80 A C 0.270 177.930 177.584 0.127 0.000 1.096 80 A CA -0.673 51.447 52.037 0.139 0.000 0.778 80 A CB -0.502 18.564 19.000 0.109 0.000 1.031 80 A HN 0.910 nan 8.150 nan 0.000 0.494 81 L N 3.785 125.096 121.223 0.147 0.000 2.448 81 L HA 0.111 4.451 4.340 0.000 0.000 0.278 81 L C 1.749 178.672 176.870 0.088 0.000 1.201 81 L CA 0.107 55.024 54.840 0.129 0.000 1.036 81 L CB -0.467 41.695 42.059 0.171 0.000 1.325 81 L HN 0.993 nan 8.230 nan 0.000 0.441 82 T N -1.827 112.765 114.554 0.064 0.000 2.962 82 T HA -0.139 4.211 4.350 0.000 0.000 0.270 82 T C 1.748 176.462 174.700 0.024 0.000 1.088 82 T CA 0.870 62.995 62.100 0.042 0.000 1.127 82 T CB 0.082 68.969 68.868 0.032 0.000 0.883 82 T HN 0.581 nan 8.240 nan 0.000 0.493 83 A N 1.349 124.185 122.820 0.026 0.000 2.119 83 A HA 0.139 4.459 4.320 0.000 0.000 0.217 83 A C 2.293 179.882 177.584 0.008 0.000 1.153 83 A CA 0.380 52.423 52.037 0.010 0.000 0.692 83 A CB -0.136 18.869 19.000 0.009 0.000 0.799 83 A HN 0.354 nan 8.150 nan 0.000 0.458 84 R N -1.857 118.660 120.500 0.029 0.000 2.509 84 R HA 0.201 4.541 4.340 0.000 0.000 0.297 84 R C 0.958 177.299 176.300 0.068 0.000 0.951 84 R CA 0.593 56.718 56.100 0.041 0.000 1.103 84 R CB -0.266 30.070 30.300 0.060 0.000 1.283 84 R HN 0.715 nan 8.270 nan 0.000 0.534 85 G N 2.358 111.186 108.800 0.046 0.000 2.273 85 G HA2 -0.224 3.736 3.960 0.000 0.000 0.280 85 G HA3 -0.224 3.736 3.960 0.000 0.000 0.280 85 G C -0.006 175.048 174.900 0.257 0.000 1.047 85 G CA 0.066 45.219 45.100 0.089 0.000 0.869 85 G HN 0.147 nan 8.290 nan 0.000 0.502 86 I N 1.605 122.273 120.570 0.163 0.000 2.339 86 I HA 0.326 4.497 4.170 0.000 0.000 0.290 86 I C 1.205 177.398 176.117 0.126 0.000 0.994 86 I CA -0.686 60.696 61.300 0.137 0.000 1.191 86 I CB 1.110 39.177 38.000 0.112 0.000 1.343 86 I HN 0.364 nan 8.210 nan 0.000 0.458 87 S N 5.487 121.255 115.700 0.112 0.000 2.589 87 S HA 0.138 4.609 4.470 0.000 0.000 0.265 87 S C 1.148 175.815 174.600 0.111 0.000 1.342 87 S CA -0.486 57.775 58.200 0.101 0.000 1.005 87 S CB 1.528 64.778 63.200 0.083 0.000 0.909 87 S HN 0.735 nan 8.310 nan 0.000 0.555 88 K N 0.682 121.147 120.400 0.108 0.000 2.026 88 K HA -0.150 4.171 4.320 0.000 0.000 0.208 88 K C 2.047 178.709 176.600 0.103 0.000 1.048 88 K CA 1.519 57.883 56.287 0.128 0.000 0.929 88 K CB -0.309 32.265 32.500 0.124 0.000 0.713 88 K HN 0.775 nan 8.250 nan 0.000 0.439 89 E N -0.210 120.033 120.200 0.072 0.000 2.160 89 E HA -0.179 4.171 4.350 0.000 0.000 0.195 89 E C 1.561 178.174 176.600 0.021 0.000 0.991 89 E CA 1.530 57.952 56.400 0.036 0.000 0.810 89 E CB 0.052 29.772 29.700 0.034 0.000 0.742 89 E HN 0.401 nan 8.360 nan 0.000 0.466 90 T N -0.044 114.542 114.554 0.052 0.000 2.639 90 T HA -0.160 4.190 4.350 0.000 0.000 0.261 90 T C 1.979 176.724 174.700 0.075 0.000 1.053 90 T CA 1.319 63.454 62.100 0.059 0.000 1.158 90 T CB -0.447 68.465 68.868 0.072 0.000 0.863 90 T HN 0.330 nan 8.240 nan 0.000 0.413 91 C N 1.686 121.069 119.300 0.137 0.000 2.398 91 C HA -0.113 4.347 4.460 0.000 0.000 0.279 91 C C 2.878 177.913 174.990 0.074 0.000 1.250 91 C CA 0.645 59.807 59.018 0.239 0.000 1.786 91 C CB -1.138 26.820 27.740 0.363 0.000 2.018 91 C HN 0.561 nan 8.230 nan 0.000 0.494 92 Q N 0.717 120.427 119.800 -0.149 0.000 2.124 92 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 92 Q C 2.299 178.055 176.000 -0.406 0.000 0.977 92 Q CA 1.431 56.865 55.803 -0.616 0.000 0.850 92 Q CB -0.081 28.423 28.738 -0.391 0.000 0.901 92 Q HN 0.716 nan 8.270 nan 0.000 0.429 93 K N -0.574 119.729 120.400 -0.161 0.000 2.076 93 K HA 0.014 4.334 4.320 0.000 0.000 0.204 93 K C 1.918 178.471 176.600 -0.079 0.000 1.051 93 K CA 1.034 57.252 56.287 -0.114 0.000 0.949 93 K CB -0.062 32.390 32.500 -0.080 0.000 0.726 93 K HN 0.051 nan 8.250 nan 0.000 0.443 94 A N 1.063 123.880 122.820 -0.006 0.000 2.119 94 A HA 0.175 4.495 4.320 0.000 0.000 0.216 94 A C 1.212 178.930 177.584 0.224 0.000 1.152 94 A CA 0.880 52.909 52.037 -0.013 0.000 0.708 94 A CB -0.320 18.688 19.000 0.014 0.000 0.805 94 A HN 0.444 nan 8.150 nan 0.000 0.460 95 G N -1.959 107.029 108.800 0.313 0.000 2.370 95 G HA2 -0.241 3.719 3.960 0.000 0.000 0.268 95 G HA3 -0.241 3.719 3.960 0.000 0.000 0.268 95 G C -0.352 175.010 174.900 0.770 0.000 1.122 95 G CA 0.127 45.544 45.100 0.527 0.000 0.963 95 G HN 0.655 nan 8.290 nan 0.000 0.500 96 Y N 2.540 123.154 120.300 0.524 0.000 2.721 96 Y HA 0.569 5.119 4.550 0.000 0.000 0.328 96 Y C 0.522 176.742 175.900 0.533 0.000 1.003 96 Y CA -1.981 56.360 58.100 0.402 0.000 1.275 96 Y CB 0.091 38.701 38.460 0.250 0.000 1.097 96 Y HN 0.434 nan 8.280 nan 0.000 0.514 97 W N 5.553 126.957 121.300 0.173 0.000 2.578 97 W HA 0.701 5.362 4.660 0.000 0.000 0.353 97 W C -1.813 174.612 176.519 -0.157 0.000 1.088 97 W CA -1.827 55.586 57.345 0.113 0.000 1.235 97 W CB 0.644 30.128 29.460 0.039 0.000 1.362 97 W HN 0.229 nan 8.180 nan 0.000 0.592 98 I N 2.614 123.155 120.570 -0.048 0.000 2.388 98 I HA 0.412 4.582 4.170 0.000 0.000 0.281 98 I C 0.678 176.704 176.117 -0.152 0.000 1.046 98 I CA -0.412 60.769 61.300 -0.199 0.000 1.187 98 I CB 0.597 38.554 38.000 -0.072 0.000 1.351 98 I HN 0.534 nan 8.210 nan 0.000 0.472 99 A N 6.474 129.106 122.820 -0.313 0.000 2.257 99 A HA 0.900 5.220 4.320 0.000 0.000 0.290 99 A C -0.050 177.519 177.584 -0.026 0.000 1.201 99 A CA -0.467 51.497 52.037 -0.122 0.000 0.863 99 A CB 0.656 19.564 19.000 -0.154 0.000 1.256 99 A HN 0.614 nan 8.150 nan 0.000 0.506 100 K N 0.027 120.411 120.400 -0.027 0.000 2.729 100 K HA 0.463 4.783 4.320 0.000 0.000 0.269 100 K C -1.895 174.663 176.600 -0.070 0.000 1.065 100 K CA -0.398 55.905 56.287 0.027 0.000 1.000 100 K CB 0.663 33.177 32.500 0.023 0.000 1.283 100 K HN 0.259 nan 8.250 nan 0.000 0.491 101 V N 1.674 121.508 119.914 -0.132 0.000 2.483 101 V HA 0.172 4.292 4.120 0.000 0.000 0.295 101 V C 0.366 176.403 176.094 -0.094 0.000 1.035 101 V CA -0.181 61.966 62.300 -0.256 0.000 0.896 101 V CB 1.012 32.473 31.823 -0.603 0.000 0.986 101 V HN 0.921 nan 8.190 nan 0.000 0.447 102 D N 3.141 123.490 120.400 -0.086 0.000 3.070 102 D HA -0.196 4.444 4.640 0.000 0.000 0.220 102 D C 1.121 177.430 176.300 0.015 0.000 1.176 102 D CA 2.044 56.026 54.000 -0.031 0.000 0.924 102 D CB -0.953 39.834 40.800 -0.023 0.000 1.124 102 D HN 1.271 nan 8.370 nan 0.000 0.411 103 G N -2.693 106.123 108.800 0.027 0.000 3.180 103 G HA2 -0.161 3.799 3.960 0.000 0.000 0.197 103 G HA3 -0.161 3.799 3.960 0.000 0.000 0.197 103 G C 0.133 175.066 174.900 0.055 0.000 1.149 103 G CA -0.198 44.922 45.100 0.033 0.000 0.847 103 G HN 0.465 nan 8.290 nan 0.000 0.469 104 V N 3.055 123.044 119.914 0.125 0.000 2.743 104 V HA 0.670 4.790 4.120 0.000 0.000 0.301 104 V C 0.645 176.837 176.094 0.163 0.000 1.057 104 V CA 0.010 62.362 62.300 0.086 0.000 1.006 104 V CB 1.676 33.500 31.823 0.001 0.000 1.024 104 V HN 0.569 nan 8.190 nan 0.000 0.473 105 M N 5.454 125.045 119.600 -0.015 0.000 2.061 105 M HA 0.458 4.938 4.480 0.000 0.000 0.346 105 M C -1.906 174.349 176.300 -0.076 0.000 1.112 105 M CA -0.265 55.049 55.300 0.023 0.000 1.021 105 M CB 0.431 33.011 32.600 -0.033 0.000 1.530 105 M HN 0.585 nan 8.290 nan 0.000 0.437 106 Y N 2.406 122.640 120.300 -0.111 0.000 2.387 106 Y HA 0.387 4.937 4.550 0.000 0.000 0.330 106 Y C -0.040 175.656 175.900 -0.340 0.000 1.133 106 Y CA -0.591 57.396 58.100 -0.189 0.000 1.152 106 Y CB 1.237 39.633 38.460 -0.107 0.000 1.215 106 Y HN 0.583 nan 8.280 nan 0.000 0.466 107 Q N 1.880 121.507 119.800 -0.287 0.000 2.331 107 Q HA 0.522 4.862 4.340 0.000 0.000 0.257 107 Q C -1.440 174.172 176.000 -0.648 0.000 0.957 107 Q CA -0.542 54.955 55.803 -0.510 0.000 0.923 107 Q CB 0.800 29.279 28.738 -0.431 0.000 1.212 107 Q HN 0.539 nan 8.270 nan 0.000 0.443 108 V N 2.210 121.571 119.914 -0.922 0.000 2.370 108 V HA 0.654 4.774 4.120 0.000 0.000 0.283 108 V C -0.164 175.592 176.094 -0.562 0.000 1.023 108 V CA -0.988 60.780 62.300 -0.888 0.000 0.857 108 V CB 1.189 32.139 31.823 -1.455 0.000 0.985 108 V HN 0.787 nan 8.190 nan 0.000 0.443 109 A N 3.110 125.818 122.820 -0.186 0.000 2.260 109 A HA 0.615 4.935 4.320 0.000 0.000 0.308 109 A C -0.374 177.354 177.584 0.240 0.000 1.254 109 A CA -0.441 51.619 52.037 0.039 0.000 0.874 109 A CB 0.250 19.155 19.000 -0.158 0.000 1.153 109 A HN 0.763 nan 8.150 nan 0.000 0.527 110 D N 2.060 122.719 120.400 0.432 0.000 2.428 110 D HA 0.329 4.969 4.640 0.000 0.000 0.221 110 D C -1.117 175.436 176.300 0.422 0.000 1.123 110 D CA 0.555 54.840 54.000 0.474 0.000 0.869 110 D CB 0.288 41.383 40.800 0.493 0.000 1.032 110 D HN 0.420 nan 8.370 nan 0.000 0.506 111 Y N 2.709 123.216 120.300 0.344 0.000 2.404 111 Y HA 0.253 4.803 4.550 0.000 0.000 0.344 111 Y C 1.044 177.044 175.900 0.167 0.000 0.995 111 Y CA -0.406 57.886 58.100 0.320 0.000 1.201 111 Y CB 0.646 39.298 38.460 0.320 0.000 1.151 111 Y HN 0.035 nan 8.280 nan 0.000 0.517 112 R N 1.470 122.076 120.500 0.177 0.000 2.778 112 R HA 0.439 4.779 4.340 0.000 0.000 0.277 112 R C -0.896 175.446 176.300 0.069 0.000 0.977 112 R CA -1.209 54.908 56.100 0.029 0.000 0.950 112 R CB 1.210 31.349 30.300 -0.269 0.000 1.165 112 R HN 0.524 nan 8.270 nan 0.000 0.474 113 D N 0.853 121.281 120.400 0.046 0.000 2.393 113 D HA -0.054 4.586 4.640 0.000 0.000 0.246 113 D C 0.609 176.938 176.300 0.048 0.000 1.275 113 D CA -0.423 53.599 54.000 0.037 0.000 0.979 113 D CB 0.486 41.304 40.800 0.030 0.000 1.101 113 D HN 0.525 nan 8.370 nan 0.000 0.505 114 Q N -0.932 118.891 119.800 0.038 0.000 2.368 114 Q HA -0.141 4.199 4.340 0.000 0.000 0.210 114 Q C 1.273 177.314 176.000 0.069 0.000 0.982 114 Q CA 0.643 56.490 55.803 0.073 0.000 0.884 114 Q CB -0.221 28.572 28.738 0.091 0.000 0.933 114 Q HN 0.500 nan 8.270 nan 0.000 0.460 115 N N -1.006 117.721 118.700 0.045 0.000 2.463 115 N HA -0.064 4.676 4.740 0.000 0.000 0.181 115 N C 1.039 176.559 175.510 0.016 0.000 1.078 115 N CA 0.910 53.978 53.050 0.030 0.000 0.902 115 N CB 0.629 39.129 38.487 0.022 0.000 0.970 115 N HN 0.399 nan 8.380 nan 0.000 0.451 116 G N 0.526 109.329 108.800 0.005 0.000 2.284 116 G HA2 -0.215 3.745 3.960 0.000 0.000 0.216 116 G HA3 -0.215 3.745 3.960 0.000 0.000 0.216 116 G C -0.175 174.666 174.900 -0.099 0.000 1.009 116 G CA -0.383 44.686 45.100 -0.051 0.000 0.625 116 G HN 0.378 nan 8.290 nan 0.000 0.501 117 N N 1.770 120.444 118.700 -0.042 0.000 2.513 117 N HA 0.313 5.053 4.740 0.000 0.000 0.268 117 N C 0.461 175.963 175.510 -0.014 0.000 1.180 117 N CA 0.079 53.114 53.050 -0.024 0.000 0.948 117 N CB 1.189 39.678 38.487 0.003 0.000 1.083 117 N HN 0.349 nan 8.380 nan 0.000 0.455 118 I N 2.056 122.630 120.570 0.006 0.000 2.494 118 I HA -0.073 4.097 4.170 0.000 0.000 0.289 118 I C 1.293 177.467 176.117 0.095 0.000 1.106 118 I CA -0.197 61.140 61.300 0.061 0.000 1.369 118 I CB 0.435 38.490 38.000 0.092 0.000 1.410 118 I HN 0.353 nan 8.210 nan 0.000 0.523 119 V N 3.779 123.767 119.914 0.123 0.000 3.307 119 V HA 0.065 4.185 4.120 0.000 0.000 0.253 119 V C 0.686 176.871 176.094 0.152 0.000 1.149 119 V CA 0.445 62.818 62.300 0.122 0.000 1.112 119 V CB -0.457 31.431 31.823 0.108 0.000 0.777 119 V HN 0.897 nan 8.190 nan 0.000 0.464 120 S N -1.058 114.763 115.700 0.203 0.000 2.595 120 S HA 0.684 5.154 4.470 0.000 0.000 0.270 120 S C -1.354 173.369 174.600 0.206 0.000 1.145 120 S CA -0.815 57.494 58.200 0.181 0.000 0.825 120 S CB 2.536 65.862 63.200 0.211 0.000 1.107 120 S HN 0.148 nan 8.310 nan 0.000 0.461 121 Q N 0.086 119.921 119.800 0.058 0.000 2.375 121 Q HA 0.561 4.901 4.340 0.000 0.000 0.271 121 Q C -1.547 174.350 176.000 -0.171 0.000 1.074 121 Q CA -0.520 55.304 55.803 0.035 0.000 0.808 121 Q CB 2.252 30.971 28.738 -0.032 0.000 1.327 121 Q HN 0.586 nan 8.270 nan 0.000 0.441 122 K N 2.143 122.496 120.400 -0.077 0.000 2.389 122 K HA 0.448 4.768 4.320 0.000 0.000 0.261 122 K C -1.298 175.205 176.600 -0.161 0.000 1.014 122 K CA -0.394 55.812 56.287 -0.134 0.000 0.920 122 K CB 1.257 33.750 32.500 -0.012 0.000 1.149 122 K HN 0.377 nan 8.250 nan 0.000 0.444 123 V N 3.415 123.148 119.914 -0.302 0.000 2.532 123 V HA 0.476 4.596 4.120 0.000 0.000 0.295 123 V C -0.121 175.749 176.094 -0.373 0.000 1.041 123 V CA -0.954 61.078 62.300 -0.446 0.000 0.926 123 V CB 1.464 32.795 31.823 -0.820 0.000 0.992 123 V HN 0.733 nan 8.190 nan 0.000 0.457 124 R N 1.998 122.251 120.500 -0.412 0.000 2.711 124 R HA 0.755 5.095 4.340 0.000 0.000 0.284 124 R C -1.121 174.932 176.300 -0.412 0.000 0.968 124 R CA -0.615 55.148 56.100 -0.561 0.000 0.924 124 R CB 1.546 31.487 30.300 -0.599 0.000 1.162 124 R HN 0.786 nan 8.270 nan 0.000 0.465 125 D N 1.511 121.621 120.400 -0.483 0.000 2.350 125 D HA 0.215 4.855 4.640 0.000 0.000 0.238 125 D C 0.386 176.456 176.300 -0.384 0.000 0.989 125 D CA -0.887 52.771 54.000 -0.569 0.000 0.921 125 D CB 1.266 41.593 40.800 -0.788 0.000 1.297 125 D HN 0.733 nan 8.370 nan 0.000 0.490 126 K N 1.873 122.075 120.400 -0.329 0.000 2.044 126 K HA -0.343 3.977 4.320 0.000 0.000 0.224 126 K C 0.617 177.113 176.600 -0.174 0.000 1.056 126 K CA 2.412 58.570 56.287 -0.216 0.000 0.962 126 K CB -1.374 31.020 32.500 -0.178 0.000 0.730 126 K HN 0.501 nan 8.250 nan 0.000 0.453 127 D N 1.027 121.330 120.400 -0.162 0.000 2.384 127 D HA -0.047 4.593 4.640 0.000 0.000 0.222 127 D C 0.088 176.332 176.300 -0.094 0.000 0.976 127 D CA 1.002 54.937 54.000 -0.109 0.000 0.915 127 D CB -0.014 40.733 40.800 -0.089 0.000 0.896 127 D HN 0.439 nan 8.370 nan 0.000 0.523 128 K N -1.754 118.563 120.400 -0.137 0.000 3.227 128 K HA -0.088 4.232 4.320 0.000 0.000 0.258 128 K C -0.518 176.044 176.600 -0.063 0.000 1.364 128 K CA -0.112 56.114 56.287 -0.101 0.000 0.792 128 K CB -1.232 31.256 32.500 -0.020 0.000 1.879 128 K HN 0.075 nan 8.250 nan 0.000 0.527 129 N N -0.227 118.386 118.700 -0.145 0.000 2.405 129 N HA 0.643 5.383 4.740 0.000 0.000 0.269 129 N C -0.298 175.070 175.510 -0.237 0.000 1.249 129 N CA 0.153 53.167 53.050 -0.060 0.000 0.974 129 N CB 0.444 38.893 38.487 -0.063 0.000 1.204 129 N HN -0.017 nan 8.380 nan 0.000 0.565 130 F N -0.375 119.522 119.950 -0.087 0.000 2.790 130 F HA 0.532 5.059 4.527 0.000 0.000 0.337 130 F C -0.527 175.179 175.800 -0.157 0.000 1.163 130 F CA -0.576 57.347 58.000 -0.127 0.000 0.997 130 F CB 1.411 40.328 39.000 -0.140 0.000 1.437 130 F HN 0.115 nan 8.300 nan 0.000 0.512 131 K N 0.296 120.684 120.400 -0.019 0.000 2.575 131 K HA 0.292 4.612 4.320 0.000 0.000 0.271 131 K C -1.421 174.957 176.600 -0.370 0.000 1.013 131 K CA -0.362 55.766 56.287 -0.265 0.000 0.939 131 K CB 1.823 34.111 32.500 -0.353 0.000 1.328 131 K HN 0.564 nan 8.250 nan 0.000 0.450 132 T N 1.584 115.914 114.554 -0.374 0.000 2.770 132 T HA 0.354 4.704 4.350 0.000 0.000 0.297 132 T C -0.031 174.480 174.700 -0.314 0.000 0.997 132 T CA -0.283 61.605 62.100 -0.354 0.000 0.949 132 T CB 0.479 69.150 68.868 -0.328 0.000 0.941 132 T HN 0.547 nan 8.240 nan 0.000 0.457 133 T N 2.777 117.158 114.554 -0.289 0.000 2.918 133 T HA 0.692 5.042 4.350 0.000 0.000 0.283 133 T C 1.061 175.769 174.700 0.013 0.000 1.001 133 T CA 0.621 62.655 62.100 -0.111 0.000 1.041 133 T CB 0.661 69.449 68.868 -0.134 0.000 1.028 133 T HN 1.599 nan 8.240 nan 0.000 0.511 134 G N 1.678 110.541 108.800 0.106 0.000 2.539 134 G HA2 -0.142 3.818 3.960 0.000 0.000 0.256 134 G HA3 -0.142 3.818 3.960 0.000 0.000 0.256 134 G C -0.162 174.804 174.900 0.110 0.000 1.233 134 G CA -0.120 45.049 45.100 0.115 0.000 0.936 134 G HN 1.427 nan 8.290 nan 0.000 0.571 135 S N -0.053 115.714 115.700 0.112 0.000 2.622 135 S HA 0.449 4.920 4.470 0.000 0.000 0.283 135 S C -0.429 174.257 174.600 0.143 0.000 1.197 135 S CA -0.356 57.912 58.200 0.113 0.000 1.146 135 S CB 1.175 64.427 63.200 0.085 0.000 1.007 135 S HN 0.780 nan 8.310 nan 0.000 0.478 136 H N 3.656 122.733 119.070 0.011 0.000 3.198 136 H HA 0.203 4.759 4.556 0.000 0.000 0.255 136 H C 0.584 175.965 175.328 0.087 0.000 1.729 136 H CA 0.084 56.120 56.048 -0.020 0.000 1.495 136 H CB -0.296 29.414 29.762 -0.086 0.000 1.807 136 H HN 0.372 nan 8.280 nan 0.000 0.554 137 K N 1.088 121.486 120.400 -0.003 0.000 2.344 137 K HA -0.015 4.305 4.320 0.000 0.000 0.260 137 K C 1.136 177.727 176.600 -0.015 0.000 0.988 137 K CA 0.230 56.515 56.287 -0.003 0.000 0.909 137 K CB 0.730 33.232 32.500 0.002 0.000 0.968 137 K HN 0.486 nan 8.250 nan 0.000 0.505 138 S N 1.150 116.820 115.700 -0.050 0.000 2.595 138 S HA -0.107 4.363 4.470 0.000 0.000 0.235 138 S C 0.819 175.397 174.600 -0.038 0.000 0.974 138 S CA 1.075 59.202 58.200 -0.122 0.000 0.942 138 S CB -0.225 62.908 63.200 -0.112 0.000 0.766 138 S HN 0.659 nan 8.310 nan 0.000 0.536 139 D N 0.696 121.093 120.400 -0.005 0.000 2.501 139 D HA 0.253 4.893 4.640 0.000 0.000 0.224 139 D C 0.213 176.509 176.300 -0.007 0.000 1.202 139 D CA -0.343 53.662 54.000 0.008 0.000 0.829 139 D CB -0.115 40.684 40.800 -0.002 0.000 1.023 139 D HN 0.167 nan 8.370 nan 0.000 0.499 140 A N 1.023 123.822 122.820 -0.034 0.000 2.520 140 A HA 0.429 4.749 4.320 0.000 0.000 0.245 140 A C -0.130 177.518 177.584 0.107 0.000 1.072 140 A CA 0.034 52.031 52.037 -0.067 0.000 0.761 140 A CB 0.245 18.906 19.000 -0.565 0.000 1.004 140 A HN 0.437 nan 8.150 nan 0.000 0.499 141 L N 3.059 124.408 121.223 0.209 0.000 2.406 141 L HA 0.318 4.658 4.340 0.000 0.000 0.272 141 L C -0.928 176.126 176.870 0.307 0.000 0.980 141 L CA -0.523 54.463 54.840 0.244 0.000 0.831 141 L CB 1.710 43.779 42.059 0.016 0.000 1.253 141 L HN 0.846 nan 8.230 nan 0.000 0.406 142 F N 3.613 123.645 119.950 0.136 0.000 2.466 142 F HA 0.531 5.058 4.527 0.000 0.000 0.363 142 F C 0.989 176.759 175.800 -0.050 0.000 1.109 142 F CA 0.636 58.436 58.000 -0.333 0.000 1.161 142 F CB 0.672 39.226 39.000 -0.744 0.000 1.117 142 F HN 0.720 nan 8.300 nan 0.000 0.539 143 G N 5.092 113.500 108.800 -0.653 0.000 2.231 143 G HA2 -0.320 3.641 3.960 0.000 0.000 0.206 143 G HA3 -0.320 3.641 3.960 0.000 0.000 0.206 143 G C 1.381 176.113 174.900 -0.280 0.000 0.996 143 G CA 0.226 44.992 45.100 -0.556 0.000 0.645 143 G HN 0.785 nan 8.290 nan 0.000 0.498 144 K N 0.986 121.335 120.400 -0.085 0.000 2.089 144 K HA -0.262 4.058 4.320 0.000 0.000 0.210 144 K C 2.139 178.698 176.600 -0.069 0.000 1.048 144 K CA 2.373 58.622 56.287 -0.064 0.000 0.926 144 K CB -0.455 31.864 32.500 -0.302 0.000 0.714 144 K HN 0.819 nan 8.250 nan 0.000 0.448 145 H N -0.520 118.453 119.070 -0.162 0.000 2.521 145 H HA 0.010 4.566 4.556 0.000 0.000 0.286 145 H C 1.823 177.001 175.328 -0.251 0.000 1.034 145 H CA 1.071 57.035 56.048 -0.141 0.000 1.278 145 H CB -0.243 29.448 29.762 -0.119 0.000 1.386 145 H HN 0.180 nan 8.280 nan 0.000 0.567 146 L N -0.919 119.638 121.223 -1.110 0.000 2.109 146 L HA 0.027 4.367 4.340 0.000 0.000 0.207 146 L C 0.122 176.442 176.870 -0.917 0.000 1.086 146 L CA 0.448 54.473 54.840 -1.359 0.000 0.760 146 L CB -0.222 40.512 42.059 -2.207 0.000 0.910 146 L HN 0.338 nan 8.230 nan 0.000 0.437 147 W N -0.493 120.850 121.300 0.072 0.000 2.538 147 W HA 0.421 5.081 4.660 0.000 0.000 0.322 147 W C -0.511 176.149 176.519 0.235 0.000 1.028 147 W CA -0.633 56.833 57.345 0.202 0.000 1.228 147 W CB 0.390 30.066 29.460 0.360 0.000 1.356 147 W HN -0.236 nan 8.180 nan 0.000 0.452 148 N N 2.643 121.488 118.700 0.241 0.000 2.746 148 N HA 0.586 5.326 4.740 0.000 0.000 0.250 148 N C -0.089 175.326 175.510 -0.158 0.000 1.146 148 N CA 0.271 53.339 53.050 0.030 0.000 0.828 148 N CB 1.006 39.519 38.487 0.044 0.000 1.158 148 N HN 0.840 nan 8.380 nan 0.000 0.519 149 G N 0.200 108.663 108.800 -0.561 0.000 2.603 149 G HA2 0.421 4.381 3.960 0.000 0.000 0.686 149 G HA3 0.421 4.381 3.960 0.000 0.000 0.686 149 G C -0.284 174.401 174.900 -0.358 0.000 1.286 149 G CA -0.507 44.197 45.100 -0.660 0.000 0.871 149 G HN 0.854 nan 8.290 nan 0.000 0.568 150 G N -1.148 107.574 108.800 -0.131 0.000 2.361 150 G HA2 0.509 4.469 3.960 0.000 0.000 0.305 150 G HA3 0.509 4.469 3.960 0.000 0.000 0.305 150 G C 0.221 175.263 174.900 0.236 0.000 1.367 150 G CA 0.448 45.686 45.100 0.231 0.000 0.951 150 G HN 0.899 nan 8.290 nan 0.000 0.615 151 K N -0.462 120.045 120.400 0.180 0.000 2.365 151 K HA 0.146 4.466 4.320 0.000 0.000 0.197 151 K C 0.522 177.168 176.600 0.077 0.000 1.042 151 K CA 0.799 57.146 56.287 0.099 0.000 0.987 151 K CB 0.075 32.605 32.500 0.049 0.000 0.779 151 K HN 0.413 nan 8.250 nan 0.000 0.484 152 K N 0.770 121.215 120.400 0.074 0.000 2.584 152 K HA 0.197 4.517 4.320 0.000 0.000 0.260 152 K C -2.101 174.332 176.600 -0.278 0.000 0.949 152 K CA -0.345 55.894 56.287 -0.081 0.000 0.888 152 K CB 1.352 33.791 32.500 -0.102 0.000 1.330 152 K HN -0.033 nan 8.250 nan 0.000 0.432 153 I N 5.158 125.444 120.570 -0.474 0.000 2.439 153 I HA 0.289 4.459 4.170 0.000 0.000 0.285 153 I C -0.694 175.165 176.117 -0.432 0.000 1.021 153 I CA -0.895 59.987 61.300 -0.696 0.000 1.091 153 I CB 1.551 38.713 38.000 -1.398 0.000 1.242 153 I HN 0.327 nan 8.210 nan 0.000 0.439 154 V N 7.770 127.480 119.914 -0.338 0.000 2.637 154 V HA 0.161 4.281 4.120 0.000 0.000 0.296 154 V C 0.091 176.104 176.094 -0.135 0.000 1.046 154 V CA -0.177 61.993 62.300 -0.217 0.000 1.066 154 V CB 1.381 33.102 31.823 -0.169 0.000 0.968 154 V HN 0.476 nan 8.190 nan 0.000 0.483 155 V N 4.667 124.545 119.914 -0.060 0.000 2.409 155 V HA 0.420 4.540 4.120 0.000 0.000 0.290 155 V C 0.254 176.501 176.094 0.256 0.000 1.017 155 V CA -0.358 62.002 62.300 0.100 0.000 0.841 155 V CB 2.062 33.919 31.823 0.057 0.000 1.003 155 V HN 1.081 nan 8.190 nan 0.000 0.426 156 T N 0.253 114.931 114.554 0.206 0.000 2.943 156 T HA 0.423 4.774 4.350 0.000 0.000 0.284 156 T C 0.956 175.698 174.700 0.070 0.000 1.015 156 T CA -0.232 61.980 62.100 0.186 0.000 1.042 156 T CB 2.098 71.033 68.868 0.112 0.000 1.055 156 T HN 0.654 nan 8.240 nan 0.000 0.500 157 E N 1.834 122.008 120.200 -0.044 0.000 2.038 157 E HA 0.071 4.421 4.350 0.000 0.000 0.195 157 E C 0.969 177.526 176.600 -0.072 0.000 1.000 157 E CA 1.375 57.641 56.400 -0.224 0.000 0.803 157 E CB -0.604 28.988 29.700 -0.180 0.000 0.750 157 E HN 0.881 nan 8.360 nan 0.000 0.448 158 G N -1.315 107.487 108.800 0.002 0.000 2.685 158 G HA2 0.245 4.206 3.960 0.000 0.000 0.298 158 G HA3 0.245 4.206 3.960 0.000 0.000 0.298 158 G C -0.360 174.571 174.900 0.052 0.000 1.277 158 G CA -0.289 44.830 45.100 0.032 0.000 0.986 158 G HN 0.118 nan 8.290 nan 0.000 0.487 159 E N -0.459 119.737 120.200 -0.008 0.000 2.077 159 E HA -0.077 4.273 4.350 0.000 0.000 0.193 159 E C 2.391 178.898 176.600 -0.155 0.000 0.989 159 E CA 0.768 57.084 56.400 -0.141 0.000 0.800 159 E CB 0.028 29.409 29.700 -0.531 0.000 0.746 159 E HN 0.388 nan 8.360 nan 0.000 0.452 160 I N 1.595 122.056 120.570 -0.183 0.000 2.226 160 I HA -0.248 3.922 4.170 0.000 0.000 0.245 160 I C 1.608 177.691 176.117 -0.057 0.000 1.100 160 I CA 1.421 62.615 61.300 -0.177 0.000 1.374 160 I CB -0.712 37.226 38.000 -0.104 0.000 1.057 160 I HN 0.177 nan 8.210 nan 0.000 0.413 161 D N 0.336 120.732 120.400 -0.007 0.000 2.178 161 D HA -0.182 4.458 4.640 0.000 0.000 0.202 161 D C 2.168 178.490 176.300 0.036 0.000 0.974 161 D CA 0.866 54.879 54.000 0.022 0.000 0.841 161 D CB -0.011 40.811 40.800 0.036 0.000 0.953 161 D HN 0.222 nan 8.370 nan 0.000 0.478 162 M N 0.977 120.624 119.600 0.078 0.000 2.065 162 M HA -0.158 4.322 4.480 0.000 0.000 0.259 162 M C 2.117 178.468 176.300 0.085 0.000 1.069 162 M CA 1.091 56.460 55.300 0.115 0.000 1.110 162 M CB -0.628 32.117 32.600 0.242 0.000 1.328 162 M HN -0.004 nan 8.290 nan 0.000 0.405 163 L N -0.222 121.048 121.223 0.078 0.000 2.137 163 L HA -0.261 4.079 4.340 0.000 0.000 0.213 163 L C 2.235 179.110 176.870 0.010 0.000 1.085 163 L CA 1.983 56.848 54.840 0.042 0.000 0.760 163 L CB -1.652 40.384 42.059 -0.038 0.000 0.893 163 L HN 0.401 nan 8.230 nan 0.000 0.434 164 T N -0.430 114.117 114.554 -0.012 0.000 2.668 164 T HA -0.133 4.217 4.350 0.000 0.000 0.262 164 T C 2.056 176.693 174.700 -0.105 0.000 1.045 164 T CA 1.199 63.257 62.100 -0.070 0.000 1.152 164 T CB -0.305 68.540 68.868 -0.039 0.000 0.864 164 T HN 0.065 nan 8.240 nan 0.000 0.419 165 V N 1.840 121.718 119.914 -0.061 0.000 2.469 165 V HA -0.119 4.002 4.120 0.000 0.000 0.251 165 V C 2.404 178.476 176.094 -0.037 0.000 1.064 165 V CA 1.294 63.553 62.300 -0.068 0.000 1.066 165 V CB -0.602 31.184 31.823 -0.062 0.000 0.667 165 V HN 0.505 nan 8.190 nan 0.000 0.461 166 M N -1.089 118.511 119.600 0.001 0.000 2.700 166 M HA -0.075 4.405 4.480 0.000 0.000 0.249 166 M C 1.776 178.096 176.300 0.032 0.000 1.082 166 M CA 1.194 56.523 55.300 0.049 0.000 1.077 166 M CB -0.256 32.397 32.600 0.089 0.000 1.477 166 M HN 0.461 nan 8.290 nan 0.000 0.529 167 E N 0.100 120.287 120.200 -0.022 0.000 2.175 167 E HA 0.107 4.458 4.350 0.000 0.000 0.193 167 E C 1.888 178.465 176.600 -0.040 0.000 0.962 167 E CA 0.191 56.568 56.400 -0.038 0.000 0.981 167 E CB -0.180 29.453 29.700 -0.112 0.000 1.093 167 E HN 0.361 nan 8.360 nan 0.000 0.483 168 L N 1.318 122.465 121.223 -0.126 0.000 2.302 168 L HA -0.248 4.092 4.340 0.000 0.000 0.218 168 L C 1.964 178.836 176.870 0.003 0.000 1.100 168 L CA 1.361 56.147 54.840 -0.090 0.000 0.774 168 L CB -0.472 41.502 42.059 -0.142 0.000 0.896 168 L HN 0.154 nan 8.230 nan 0.000 0.439 169 Q N -1.079 118.743 119.800 0.036 0.000 2.247 169 Q HA 0.014 4.354 4.340 0.000 0.000 0.211 169 Q C -0.162 175.916 176.000 0.131 0.000 0.861 169 Q CA -0.065 55.814 55.803 0.126 0.000 0.949 169 Q CB 0.542 29.386 28.738 0.176 0.000 1.115 169 Q HN 0.242 nan 8.270 nan 0.000 0.507 170 D N -0.541 119.905 120.400 0.077 0.000 2.800 170 D HA -0.189 4.451 4.640 0.000 0.000 0.232 170 D C -0.499 175.836 176.300 0.058 0.000 1.137 170 D CA 0.555 54.593 54.000 0.063 0.000 0.718 170 D CB -1.673 39.167 40.800 0.067 0.000 1.084 170 D HN 0.496 nan 8.370 nan 0.000 0.432 171 C N -1.332 118.013 119.300 0.075 0.000 4.092 171 C HA -0.259 4.201 4.460 0.000 0.000 0.297 171 C C 1.712 176.761 174.990 0.098 0.000 1.475 171 C CA 1.189 60.273 59.018 0.111 0.000 2.043 171 C CB -2.114 25.680 27.740 0.090 0.000 1.289 171 C HN 0.589 nan 8.230 nan 0.000 0.755 172 K N -1.704 118.688 120.400 -0.013 0.000 2.374 172 K HA 0.245 4.565 4.320 0.000 0.000 0.196 172 K C 0.158 176.319 176.600 -0.731 0.000 1.023 172 K CA 0.661 56.759 56.287 -0.315 0.000 1.103 172 K CB 0.410 32.644 32.500 -0.443 0.000 0.848 172 K HN 0.684 nan 8.250 nan 0.000 0.528 173 Y N -0.411 119.852 120.300 -0.061 0.000 2.705 173 Y HA 0.358 4.908 4.550 0.000 0.000 0.332 173 Y C -2.595 172.754 175.900 -0.919 0.000 1.157 173 Y CA -2.882 55.043 58.100 -0.293 0.000 1.091 173 Y CB 1.206 39.555 38.460 -0.185 0.000 1.301 173 Y HN -0.237 nan 8.280 nan 0.000 0.488 174 P HA 0.462 nan 4.420 nan 0.000 0.298 174 P C -1.675 174.929 177.300 -1.161 0.000 1.314 174 P CA -0.511 61.333 63.100 -2.095 0.000 0.854 174 P CB 1.517 32.246 31.700 -1.618 0.000 1.019 175 V N 2.194 121.591 119.914 -0.862 0.000 2.760 175 V HA 0.755 4.875 4.120 0.000 0.000 0.309 175 V C 0.033 176.211 176.094 0.141 0.000 1.077 175 V CA -1.029 61.145 62.300 -0.211 0.000 0.910 175 V CB 1.790 33.575 31.823 -0.063 0.000 1.008 175 V HN 0.461 nan 8.190 nan 0.000 0.424 176 V N 0.359 120.365 119.914 0.153 0.000 3.102 176 V HA 1.024 5.144 4.120 0.000 0.000 0.312 176 V C -0.170 176.062 176.094 0.231 0.000 1.135 176 V CA -0.314 62.127 62.300 0.234 0.000 1.022 176 V CB 2.002 34.031 31.823 0.343 0.000 1.056 176 V HN 1.339 nan 8.190 nan 0.000 0.436 177 S N 2.507 118.371 115.700 0.275 0.000 2.536 177 S HA 0.697 5.168 4.470 0.000 0.000 0.298 177 S C -0.422 174.359 174.600 0.302 0.000 1.083 177 S CA -0.861 57.509 58.200 0.283 0.000 0.995 177 S CB 1.463 64.856 63.200 0.321 0.000 1.058 177 S HN 0.965 nan 8.310 nan 0.000 0.488 178 L N 3.327 124.672 121.223 0.203 0.000 2.525 178 L HA 0.190 4.531 4.340 0.000 0.000 0.278 178 L C 1.881 178.876 176.870 0.207 0.000 1.218 178 L CA 0.273 55.218 54.840 0.176 0.000 0.878 178 L CB 0.143 42.210 42.059 0.014 0.000 1.127 178 L HN 1.109 nan 8.230 nan 0.000 0.492 179 G N 1.819 110.727 108.800 0.179 0.000 2.403 179 G HA2 -0.134 3.826 3.960 0.000 0.000 0.216 179 G HA3 -0.134 3.826 3.960 0.000 0.000 0.216 179 G C 1.061 175.742 174.900 -0.365 0.000 1.154 179 G CA 0.282 45.352 45.100 -0.051 0.000 0.784 179 G HN 0.845 nan 8.290 nan 0.000 0.538 180 H N -0.282 118.797 119.070 0.015 0.000 2.916 180 H HA 0.237 4.793 4.556 0.000 0.000 0.262 180 H C 2.056 177.361 175.328 -0.037 0.000 1.178 180 H CA -0.162 55.878 56.048 -0.013 0.000 1.090 180 H CB 0.545 30.291 29.762 -0.028 0.000 1.657 180 H HN 0.365 nan 8.280 nan 0.000 0.601 181 G N 2.485 111.317 108.800 0.052 0.000 2.678 181 G HA2 -0.524 3.437 3.960 0.000 0.000 0.362 181 G HA3 -0.524 3.437 3.960 0.000 0.000 0.362 181 G C 1.557 176.400 174.900 -0.094 0.000 1.169 181 G CA 2.345 47.410 45.100 -0.058 0.000 0.933 181 G HN 0.597 nan 8.290 nan 0.000 0.587 182 A N -1.172 121.586 122.820 -0.104 0.000 2.459 182 A HA -0.316 4.004 4.320 0.000 0.000 0.260 182 A C 2.753 180.312 177.584 -0.040 0.000 2.445 182 A CA 4.530 56.521 52.037 -0.076 0.000 1.030 182 A CB -1.522 17.449 19.000 -0.049 0.000 0.575 182 A HN 1.993 nan 8.150 nan 0.000 0.466 183 S N -0.694 114.999 115.700 -0.012 0.000 2.439 183 S HA 0.396 4.866 4.470 0.000 0.000 0.224 183 S C 1.575 176.186 174.600 0.019 0.000 1.029 183 S CA 0.857 59.061 58.200 0.006 0.000 0.946 183 S CB -0.273 62.928 63.200 0.001 0.000 0.797 183 S HN 1.499 nan 8.310 nan 0.000 0.504 184 A N 1.189 124.023 122.820 0.024 0.000 2.648 184 A HA 0.768 5.088 4.320 0.000 0.000 0.269 184 A C 1.739 179.360 177.584 0.062 0.000 1.392 184 A CA 0.340 52.393 52.037 0.028 0.000 1.019 184 A CB -0.937 18.066 19.000 0.005 0.000 1.009 184 A HN 0.489 nan 8.150 nan 0.000 0.565 185 A N 0.636 123.497 122.820 0.069 0.000 1.877 185 A HA -0.133 4.187 4.320 0.000 0.000 0.216 185 A C 2.057 179.738 177.584 0.161 0.000 1.186 185 A CA 1.935 54.047 52.037 0.124 0.000 0.620 185 A CB -0.319 18.783 19.000 0.169 0.000 0.822 185 A HN 0.530 nan 8.150 nan 0.000 0.443 186 K N -0.161 120.314 120.400 0.124 0.000 2.002 186 K HA -0.146 4.174 4.320 0.000 0.000 0.209 186 K C 2.243 178.909 176.600 0.110 0.000 1.048 186 K CA 1.853 58.210 56.287 0.117 0.000 0.930 186 K CB -0.177 32.373 32.500 0.084 0.000 0.714 186 K HN 0.358 nan 8.250 nan 0.000 0.438 187 K N -0.348 120.096 120.400 0.072 0.000 1.985 187 K HA -0.132 4.188 4.320 0.000 0.000 0.210 187 K C 2.183 178.830 176.600 0.078 0.000 1.047 187 K CA 1.963 58.280 56.287 0.050 0.000 0.932 187 K CB -0.406 32.089 32.500 -0.009 0.000 0.716 187 K HN 0.181 nan 8.250 nan 0.000 0.439 188 T N 0.659 115.268 114.554 0.091 0.000 2.737 188 T HA -0.194 4.156 4.350 0.000 0.000 0.269 188 T C 1.945 176.770 174.700 0.209 0.000 1.040 188 T CA 1.329 63.511 62.100 0.138 0.000 1.142 188 T CB -0.246 68.733 68.868 0.186 0.000 0.861 188 T HN 0.341 nan 8.240 nan 0.000 0.456 189 C N 0.843 120.297 119.300 0.258 0.000 2.508 189 C HA 0.211 4.671 4.460 0.000 0.000 0.280 189 C C 3.139 178.334 174.990 0.343 0.000 1.262 189 C CA 0.516 59.760 59.018 0.376 0.000 1.706 189 C CB -1.273 26.667 27.740 0.334 0.000 2.078 189 C HN 0.652 nan 8.230 nan 0.000 0.480 190 A N 0.124 123.095 122.820 0.251 0.000 2.070 190 A HA 0.073 4.393 4.320 0.000 0.000 0.220 190 A C 2.206 179.907 177.584 0.195 0.000 1.159 190 A CA 1.822 53.999 52.037 0.233 0.000 0.656 190 A CB -0.709 18.380 19.000 0.147 0.000 0.800 190 A HN 0.660 nan 8.150 nan 0.000 0.453 191 A N -0.540 122.371 122.820 0.152 0.000 2.125 191 A HA -0.105 4.216 4.320 0.000 0.000 0.219 191 A C 1.519 179.174 177.584 0.119 0.000 1.156 191 A CA 1.501 53.602 52.037 0.107 0.000 0.671 191 A CB -0.271 18.770 19.000 0.068 0.000 0.794 191 A HN 0.474 nan 8.150 nan 0.000 0.459 192 N N -2.312 116.490 118.700 0.170 0.000 2.197 192 N HA 0.102 4.842 4.740 0.000 0.000 0.228 192 N C 0.652 176.302 175.510 0.232 0.000 1.212 192 N CA -0.229 52.886 53.050 0.110 0.000 0.883 192 N CB -0.021 38.397 38.487 -0.115 0.000 1.107 192 N HN 0.499 nan 8.380 nan 0.000 0.519 193 Y N 2.807 123.221 120.300 0.191 0.000 2.030 193 Y HA -0.379 4.171 4.550 0.000 0.000 0.272 193 Y C 1.760 177.773 175.900 0.189 0.000 1.185 193 Y CA 2.511 60.739 58.100 0.213 0.000 1.120 193 Y CB 0.062 38.607 38.460 0.143 0.000 0.955 193 Y HN 0.081 nan 8.280 nan 0.000 0.495 194 E N -0.665 119.708 120.200 0.290 0.000 2.033 194 E HA -0.324 4.026 4.350 0.000 0.000 0.199 194 E C 2.007 178.660 176.600 0.088 0.000 1.011 194 E CA 1.960 58.458 56.400 0.163 0.000 0.815 194 E CB -1.519 28.279 29.700 0.163 0.000 0.755 194 E HN 0.724 nan 8.360 nan 0.000 0.451 195 Y N 0.538 120.834 120.300 -0.006 0.000 2.081 195 Y HA -0.269 4.281 4.550 0.000 0.000 0.280 195 Y C 2.041 177.976 175.900 0.059 0.000 1.163 195 Y CA 1.808 59.878 58.100 -0.051 0.000 1.135 195 Y CB -0.535 37.825 38.460 -0.166 0.000 0.970 195 Y HN 0.065 nan 8.280 nan 0.000 0.498 196 F N -0.157 119.878 119.950 0.142 0.000 2.234 196 F HA -0.166 4.362 4.527 0.000 0.000 0.299 196 F C 2.171 177.984 175.800 0.022 0.000 1.087 196 F CA 0.983 59.061 58.000 0.130 0.000 1.340 196 F CB -0.262 38.822 39.000 0.140 0.000 1.031 196 F HN 0.101 nan 8.300 nan 0.000 0.500 197 D N 0.200 120.622 120.400 0.037 0.000 2.310 197 D HA -0.152 4.488 4.640 0.000 0.000 0.212 197 D C 1.917 178.148 176.300 -0.115 0.000 0.965 197 D CA 0.828 54.773 54.000 -0.092 0.000 0.879 197 D CB -0.155 40.528 40.800 -0.195 0.000 0.921 197 D HN 0.289 nan 8.370 nan 0.000 0.510 198 Q N -1.160 118.496 119.800 -0.241 0.000 2.368 198 Q HA -0.086 4.255 4.340 0.000 0.000 0.210 198 Q C -0.171 175.456 176.000 -0.621 0.000 0.982 198 Q CA 0.598 56.102 55.803 -0.498 0.000 0.884 198 Q CB 0.111 28.368 28.738 -0.801 0.000 0.933 198 Q HN 0.319 nan 8.270 nan 0.000 0.460 199 F N -1.351 118.539 119.950 -0.101 0.000 2.507 199 F HA 0.199 4.726 4.527 0.000 0.000 0.327 199 F C 1.253 177.008 175.800 -0.075 0.000 1.068 199 F CA -0.908 57.044 58.000 -0.080 0.000 0.965 199 F CB 1.129 40.081 39.000 -0.079 0.000 1.192 199 F HN -0.243 nan 8.300 nan 0.000 0.476 200 E N 0.045 120.317 120.200 0.120 0.000 2.047 200 E HA -0.126 4.224 4.350 0.000 0.000 0.191 200 E C 0.031 176.635 176.600 0.007 0.000 0.987 200 E CA 0.961 57.382 56.400 0.035 0.000 0.799 200 E CB 0.220 29.930 29.700 0.018 0.000 0.752 200 E HN 0.629 nan 8.360 nan 0.000 0.449 201 Q N -0.003 119.795 119.800 -0.003 0.000 2.331 201 Q HA 0.405 4.746 4.340 0.000 0.000 0.272 201 Q C -1.252 174.676 176.000 -0.120 0.000 1.062 201 Q CA -0.547 55.215 55.803 -0.067 0.000 0.806 201 Q CB 1.499 30.183 28.738 -0.089 0.000 1.312 201 Q HN 0.007 nan 8.270 nan 0.000 0.431 202 I N 3.921 124.389 120.570 -0.169 0.000 2.328 202 I HA 0.332 4.502 4.170 0.000 0.000 0.287 202 I C -0.297 175.651 176.117 -0.282 0.000 1.012 202 I CA -0.740 60.398 61.300 -0.269 0.000 1.195 202 I CB 1.115 38.914 38.000 -0.336 0.000 1.350 202 I HN 0.577 nan 8.210 nan 0.000 0.464 203 I N 7.360 127.761 120.570 -0.282 0.000 2.287 203 I HA 0.211 4.381 4.170 0.000 0.000 0.290 203 I C -0.005 175.952 176.117 -0.267 0.000 1.069 203 I CA -0.452 60.692 61.300 -0.260 0.000 1.237 203 I CB 0.496 38.362 38.000 -0.224 0.000 1.418 203 I HN 0.363 nan 8.210 nan 0.000 0.481 204 L N 7.181 128.201 121.223 -0.340 0.000 2.433 204 L HA 0.233 4.574 4.340 0.000 0.000 0.284 204 L C 0.373 177.034 176.870 -0.348 0.000 1.120 204 L CA 0.366 54.913 54.840 -0.488 0.000 0.879 204 L CB 0.379 41.944 42.059 -0.823 0.000 1.232 204 L HN 0.666 nan 8.230 nan 0.000 0.454 205 M N 5.079 124.629 119.600 -0.084 0.000 3.266 205 M HA 0.361 4.841 4.480 0.000 0.000 0.260 205 M C -0.579 175.908 176.300 0.311 0.000 1.319 205 M CA -0.143 55.184 55.300 0.045 0.000 1.412 205 M CB 0.050 32.659 32.600 0.015 0.000 1.113 205 M HN 0.351 nan 8.290 nan 0.000 0.588 206 F N -0.316 119.633 119.950 -0.002 0.000 2.364 206 F HA 0.297 4.824 4.527 0.000 0.000 0.316 206 F C 0.891 176.703 175.800 0.021 0.000 1.133 206 F CA -1.515 56.495 58.000 0.017 0.000 1.051 206 F CB 0.660 39.675 39.000 0.025 0.000 1.342 206 F HN 0.291 nan 8.300 nan 0.000 0.507 207 D N 0.825 121.357 120.400 0.219 0.000 2.506 207 D HA 0.012 4.652 4.640 0.000 0.000 0.234 207 D C 0.312 176.684 176.300 0.120 0.000 1.143 207 D CA 0.518 54.591 54.000 0.122 0.000 0.871 207 D CB 0.526 41.370 40.800 0.072 0.000 1.190 207 D HN 0.117 nan 8.370 nan 0.000 0.459 208 M N 2.576 122.227 119.600 0.084 0.000 3.310 208 M HA 0.167 4.647 4.480 0.000 0.000 0.233 208 M C -0.688 175.645 176.300 0.055 0.000 1.267 208 M CA -0.396 54.946 55.300 0.070 0.000 1.301 208 M CB -1.595 31.040 32.600 0.058 0.000 1.186 208 M HN 0.292 nan 8.290 nan 0.000 0.515 209 D N -3.033 117.402 120.400 0.059 0.000 2.592 209 D HA 0.316 4.956 4.640 0.000 0.000 0.263 209 D C 0.604 176.931 176.300 0.045 0.000 1.132 209 D CA -0.744 53.282 54.000 0.044 0.000 0.996 209 D CB 1.072 41.894 40.800 0.038 0.000 1.442 209 D HN 0.028 nan 8.370 nan 0.000 0.486 210 E N -0.194 120.025 120.200 0.033 0.000 2.154 210 E HA -0.384 3.966 4.350 0.000 0.000 0.240 210 E C 1.928 178.553 176.600 0.041 0.000 1.059 210 E CA 2.655 59.073 56.400 0.030 0.000 0.954 210 E CB -0.449 29.264 29.700 0.022 0.000 0.842 210 E HN 0.550 nan 8.360 nan 0.000 0.508 211 A N -0.041 122.803 122.820 0.040 0.000 2.121 211 A HA -0.026 4.294 4.320 0.000 0.000 0.218 211 A C 2.123 179.750 177.584 0.072 0.000 1.154 211 A CA 1.540 53.605 52.037 0.046 0.000 0.679 211 A CB -0.529 18.489 19.000 0.031 0.000 0.795 211 A HN 0.448 nan 8.150 nan 0.000 0.458 212 G N -0.815 108.035 108.800 0.084 0.000 2.426 212 G HA2 -0.081 3.879 3.960 0.000 0.000 0.214 212 G HA3 -0.081 3.879 3.960 0.000 0.000 0.214 212 G C 1.671 176.682 174.900 0.185 0.000 1.156 212 G CA 0.634 45.815 45.100 0.135 0.000 0.802 212 G HN 0.432 nan 8.290 nan 0.000 0.534 213 R N 0.460 121.032 120.500 0.120 0.000 2.075 213 R HA 0.147 4.487 4.340 0.000 0.000 0.232 213 R C 2.478 178.840 176.300 0.102 0.000 1.126 213 R CA 0.832 56.992 56.100 0.100 0.000 0.963 213 R CB -0.274 30.061 30.300 0.057 0.000 0.858 213 R HN 0.149 nan 8.270 nan 0.000 0.435 214 K N -0.079 120.376 120.400 0.092 0.000 2.063 214 K HA -0.106 4.214 4.320 0.000 0.000 0.208 214 K C 1.850 178.527 176.600 0.129 0.000 1.048 214 K CA 1.517 57.856 56.287 0.086 0.000 0.928 214 K CB -0.191 32.348 32.500 0.065 0.000 0.713 214 K HN 0.206 nan 8.250 nan 0.000 0.442 215 A N 0.894 123.827 122.820 0.187 0.000 1.865 215 A HA -0.163 4.157 4.320 0.000 0.000 0.217 215 A C 2.364 180.185 177.584 0.395 0.000 1.191 215 A CA 1.971 54.182 52.037 0.290 0.000 0.623 215 A CB -0.870 18.308 19.000 0.297 0.000 0.826 215 A HN 0.128 nan 8.150 nan 0.000 0.444 216 V N 0.308 120.418 119.914 0.328 0.000 2.250 216 V HA -0.321 3.799 4.120 0.000 0.000 0.250 216 V C 2.648 178.753 176.094 0.020 0.000 1.060 216 V CA 2.412 64.689 62.300 -0.039 0.000 1.030 216 V CB -0.871 30.892 31.823 -0.099 0.000 0.643 216 V HN 0.547 nan 8.190 nan 0.000 0.445 217 E N -0.139 120.100 120.200 0.066 0.000 2.033 217 E HA -0.272 4.078 4.350 0.000 0.000 0.199 217 E C 2.260 178.902 176.600 0.070 0.000 1.011 217 E CA 1.771 58.207 56.400 0.060 0.000 0.815 217 E CB -0.331 29.402 29.700 0.054 0.000 0.755 217 E HN 0.656 nan 8.360 nan 0.000 0.451 218 E N 0.274 120.529 120.200 0.092 0.000 2.153 218 E HA -0.126 4.224 4.350 0.000 0.000 0.194 218 E C 1.769 178.438 176.600 0.114 0.000 0.988 218 E CA 1.147 57.605 56.400 0.096 0.000 0.811 218 E CB -0.178 29.582 29.700 0.101 0.000 0.746 218 E HN 0.283 nan 8.360 nan 0.000 0.466 219 A N 0.679 123.585 122.820 0.143 0.000 1.841 219 A HA -0.077 4.243 4.320 0.000 0.000 0.214 219 A C 2.407 180.042 177.584 0.087 0.000 1.195 219 A CA 1.912 54.041 52.037 0.154 0.000 0.611 219 A CB -1.114 18.007 19.000 0.203 0.000 0.835 219 A HN 0.329 nan 8.150 nan 0.000 0.443 220 A N -1.245 121.592 122.820 0.028 0.000 1.940 220 A HA -0.242 4.078 4.320 0.000 0.000 0.219 220 A C 2.111 179.731 177.584 0.060 0.000 1.176 220 A CA 2.180 54.225 52.037 0.014 0.000 0.631 220 A CB -0.624 18.372 19.000 -0.006 0.000 0.814 220 A HN 0.573 nan 8.150 nan 0.000 0.446 221 Q N -0.810 119.032 119.800 0.069 0.000 2.096 221 Q HA -0.183 4.157 4.340 0.000 0.000 0.208 221 Q C 1.927 177.985 176.000 0.097 0.000 0.993 221 Q CA 2.538 58.385 55.803 0.074 0.000 0.862 221 Q CB -0.507 28.270 28.738 0.066 0.000 0.915 221 Q HN 0.661 nan 8.270 nan 0.000 0.416 222 V N -0.930 119.056 119.914 0.120 0.000 3.406 222 V HA 0.180 4.300 4.120 0.000 0.000 0.263 222 V C 0.833 177.083 176.094 0.261 0.000 1.172 222 V CA 0.462 62.855 62.300 0.156 0.000 1.140 222 V CB -0.153 31.758 31.823 0.148 0.000 0.784 222 V HN 0.078 nan 8.190 nan 0.000 0.467 223 L N 1.339 122.694 121.223 0.219 0.000 2.418 223 L HA 0.401 4.741 4.340 0.000 0.000 0.265 223 L C -1.829 175.176 176.870 0.225 0.000 1.143 223 L CA -1.743 53.226 54.840 0.216 0.000 0.809 223 L CB 1.285 43.376 42.059 0.054 0.000 1.124 223 L HN 0.117 nan 8.230 nan 0.000 0.456 224 P HA 0.069 nan 4.420 nan 0.000 0.266 224 P C 0.119 177.448 177.300 0.048 0.000 1.215 224 P CA 0.364 63.457 63.100 -0.012 0.000 0.763 224 P CB 0.813 32.194 31.700 -0.532 0.000 0.806 225 A N 4.470 127.367 122.820 0.128 0.000 5.668 225 A HA -0.202 4.118 4.320 0.000 0.000 0.317 225 A C 1.337 178.938 177.584 0.028 0.000 1.826 225 A CA 1.405 53.486 52.037 0.073 0.000 0.735 225 A CB -2.143 16.894 19.000 0.063 0.000 1.336 225 A HN 0.669 nan 8.150 nan 0.000 0.396 226 G N -1.240 107.566 108.800 0.010 0.000 3.639 226 G HA2 0.444 4.404 3.960 0.000 0.000 0.279 226 G HA3 0.444 4.404 3.960 0.000 0.000 0.279 226 G C 0.670 175.549 174.900 -0.035 0.000 1.312 226 G CA 0.758 45.853 45.100 -0.009 0.000 1.355 226 G HN 0.697 nan 8.290 nan 0.000 0.595 227 K N -0.380 119.991 120.400 -0.047 0.000 2.335 227 K HA 0.107 4.427 4.320 0.000 0.000 0.195 227 K C 0.725 177.257 176.600 -0.113 0.000 1.058 227 K CA 0.042 56.285 56.287 -0.073 0.000 0.988 227 K CB 0.737 33.195 32.500 -0.069 0.000 0.880 227 K HN 0.271 nan 8.250 nan 0.000 0.513 228 V N 3.694 123.539 119.914 -0.115 0.000 2.572 228 V HA 0.149 4.269 4.120 0.000 0.000 0.291 228 V C 0.008 175.983 176.094 -0.198 0.000 1.039 228 V CA -0.518 61.685 62.300 -0.162 0.000 1.055 228 V CB 0.158 31.903 31.823 -0.131 0.000 0.969 228 V HN 0.232 nan 8.190 nan 0.000 0.482 229 R N 3.197 123.543 120.500 -0.257 0.000 2.628 229 R HA 0.683 5.023 4.340 0.000 0.000 0.288 229 R C -1.464 174.614 176.300 -0.369 0.000 0.980 229 R CA -0.833 55.057 56.100 -0.349 0.000 0.891 229 R CB 1.474 31.575 30.300 -0.332 0.000 1.188 229 R HN 0.427 nan 8.270 nan 0.000 0.450 230 V N 2.171 121.805 119.914 -0.466 0.000 2.530 230 V HA 0.338 4.458 4.120 0.000 0.000 0.282 230 V C 0.547 176.496 176.094 -0.242 0.000 1.048 230 V CA -0.275 61.852 62.300 -0.288 0.000 0.997 230 V CB 1.298 33.109 31.823 -0.021 0.000 0.987 230 V HN 0.927 nan 8.190 nan 0.000 0.477 231 A N 5.451 128.169 122.820 -0.171 0.000 2.388 231 A HA 0.622 4.942 4.320 0.000 0.000 0.257 231 A C -0.448 177.118 177.584 -0.030 0.000 1.095 231 A CA -0.255 51.713 52.037 -0.115 0.000 0.791 231 A CB 0.801 19.741 19.000 -0.100 0.000 1.029 231 A HN 0.703 nan 8.150 nan 0.000 0.489 232 V N 4.529 124.432 119.914 -0.018 0.000 2.385 232 V HA 0.273 4.393 4.120 0.000 0.000 0.277 232 V C -0.427 175.670 176.094 0.006 0.000 1.012 232 V CA -0.019 62.300 62.300 0.031 0.000 0.832 232 V CB 0.699 32.575 31.823 0.088 0.000 1.028 232 V HN 0.789 nan 8.190 nan 0.000 0.436 233 L N 6.197 127.429 121.223 0.015 0.000 2.375 233 L HA 0.507 4.847 4.340 0.000 0.000 0.268 233 L C -1.212 175.672 176.870 0.022 0.000 1.058 233 L CA -1.540 53.309 54.840 0.015 0.000 0.803 233 L CB 1.298 43.376 42.059 0.031 0.000 1.212 233 L HN 0.333 nan 8.230 nan 0.000 0.451 234 P HA -0.015 nan 4.420 nan 0.000 0.223 234 P C -0.509 176.831 177.300 0.068 0.000 1.151 234 P CA 0.607 63.716 63.100 0.014 0.000 0.787 234 P CB 0.136 31.796 31.700 -0.067 0.000 0.788 235 C N -2.460 116.892 119.300 0.087 0.000 3.235 235 C HA 0.368 4.828 4.460 0.000 0.000 0.351 235 C C 1.923 176.948 174.990 0.059 0.000 1.520 235 C CA -1.052 58.011 59.018 0.076 0.000 1.474 235 C CB 1.310 29.101 27.740 0.086 0.000 2.019 235 C HN 0.012 nan 8.230 nan 0.000 0.446 236 K N 0.903 121.333 120.400 0.049 0.000 2.015 236 K HA -0.201 4.119 4.320 0.000 0.000 0.216 236 K C 0.137 176.768 176.600 0.053 0.000 1.052 236 K CA 2.737 59.051 56.287 0.046 0.000 0.937 236 K CB -0.257 32.265 32.500 0.037 0.000 0.719 236 K HN 0.951 nan 8.250 nan 0.000 0.446 237 D N -3.914 116.516 120.400 0.050 0.000 2.592 237 D HA 0.353 4.993 4.640 0.000 0.000 0.263 237 D C 0.127 176.457 176.300 0.050 0.000 1.132 237 D CA -0.193 53.839 54.000 0.053 0.000 0.996 237 D CB 0.964 41.792 40.800 0.047 0.000 1.442 237 D HN -0.018 nan 8.370 nan 0.000 0.486 238 A N -0.149 122.698 122.820 0.045 0.000 2.070 238 A HA -0.226 4.094 4.320 0.000 0.000 0.220 238 A C 1.776 179.388 177.584 0.046 0.000 1.159 238 A CA 1.556 53.613 52.037 0.033 0.000 0.656 238 A CB -0.931 18.077 19.000 0.013 0.000 0.800 238 A HN 0.657 nan 8.150 nan 0.000 0.453 239 N N -0.311 118.420 118.700 0.052 0.000 2.290 239 N HA -0.144 4.596 4.740 0.000 0.000 0.179 239 N C 1.762 177.309 175.510 0.062 0.000 1.016 239 N CA 1.260 54.355 53.050 0.075 0.000 0.871 239 N CB -0.123 38.397 38.487 0.054 0.000 0.987 239 N HN 0.678 nan 8.380 nan 0.000 0.431 240 E N 0.319 120.542 120.200 0.039 0.000 2.160 240 E HA -0.168 4.183 4.350 0.000 0.000 0.195 240 E C 1.926 178.529 176.600 0.004 0.000 0.991 240 E CA 1.329 57.740 56.400 0.019 0.000 0.810 240 E CB 0.011 29.726 29.700 0.026 0.000 0.742 240 E HN 0.413 nan 8.360 nan 0.000 0.466 241 C N 0.002 119.323 119.300 0.034 0.000 2.473 241 C HA -0.094 4.366 4.460 0.000 0.000 0.279 241 C C 2.551 177.540 174.990 -0.002 0.000 1.250 241 C CA 0.964 59.994 59.018 0.020 0.000 1.713 241 C CB -1.412 26.378 27.740 0.083 0.000 2.066 241 C HN 0.619 nan 8.230 nan 0.000 0.474 242 H N 0.979 120.018 119.070 -0.051 0.000 2.265 242 H HA -0.041 4.516 4.556 0.000 0.000 0.295 242 H C 0.825 176.118 175.328 -0.059 0.000 1.084 242 H CA 1.072 57.090 56.048 -0.049 0.000 1.261 242 H CB -0.822 28.925 29.762 -0.025 0.000 1.360 242 H HN 0.288 nan 8.280 nan 0.000 0.487 243 L N 2.913 124.052 121.223 -0.140 0.000 2.827 243 L HA -0.126 4.215 4.340 0.000 0.000 0.280 243 L C -0.024 176.744 176.870 -0.171 0.000 1.122 243 L CA 0.583 55.313 54.840 -0.183 0.000 1.044 243 L CB -1.119 40.889 42.059 -0.086 0.000 1.402 243 L HN 0.585 nan 8.230 nan 0.000 0.467 244 N N 3.165 121.742 118.700 -0.204 0.000 2.694 244 N HA -0.214 4.526 4.740 0.000 0.000 0.309 244 N C 0.564 175.943 175.510 -0.218 0.000 1.226 244 N CA 0.550 53.496 53.050 -0.173 0.000 0.696 244 N CB 0.071 38.485 38.487 -0.123 0.000 1.035 244 N HN 0.943 nan 8.380 nan 0.000 0.542 245 G N 1.708 110.337 108.800 -0.285 0.000 2.680 245 G HA2 0.034 3.994 3.960 0.000 0.000 0.092 245 G HA3 0.034 3.994 3.960 0.000 0.000 0.092 245 G C -1.501 173.078 174.900 -0.535 0.000 1.097 245 G CA -0.610 44.103 45.100 -0.645 0.000 1.368 245 G HN 0.594 nan 8.290 nan 0.000 0.619 246 H N 1.637 120.716 119.070 0.015 0.000 2.541 246 H HA 0.408 4.964 4.556 0.000 0.000 0.246 246 H C -0.116 175.216 175.328 0.007 0.000 1.341 246 H CA -0.617 55.435 56.048 0.006 0.000 1.469 246 H CB 1.254 31.011 29.762 -0.008 0.000 1.472 246 H HN 0.339 nan 8.280 nan 0.000 0.503 247 D N 1.408 121.859 120.400 0.085 0.000 2.104 247 D HA -0.166 4.475 4.640 0.000 0.000 0.194 247 D C 2.175 178.468 176.300 -0.012 0.000 0.994 247 D CA 0.906 54.939 54.000 0.056 0.000 0.830 247 D CB 0.400 41.248 40.800 0.080 0.000 0.959 247 D HN 0.395 nan 8.370 nan 0.000 0.452 248 R N 1.297 121.799 120.500 0.004 0.000 2.193 248 R HA -0.157 4.183 4.340 0.000 0.000 0.229 248 R C 1.478 177.713 176.300 -0.109 0.000 1.110 248 R CA 1.072 57.138 56.100 -0.056 0.000 0.988 248 R CB 0.049 30.351 30.300 0.003 0.000 0.871 248 R HN 0.041 nan 8.270 nan 0.000 0.458 249 E N 0.608 120.786 120.200 -0.037 0.000 2.046 249 E HA -0.054 4.296 4.350 0.000 0.000 0.190 249 E C 1.950 178.474 176.600 -0.126 0.000 0.982 249 E CA 1.337 57.699 56.400 -0.064 0.000 0.800 249 E CB -0.159 29.544 29.700 0.005 0.000 0.756 249 E HN 0.368 nan 8.360 nan 0.000 0.449 250 I N -0.126 120.377 120.570 -0.111 0.000 2.208 250 I HA -0.298 3.872 4.170 0.000 0.000 0.245 250 I C 2.190 178.118 176.117 -0.314 0.000 1.097 250 I CA 0.883 62.087 61.300 -0.161 0.000 1.363 250 I CB -0.211 37.719 38.000 -0.117 0.000 1.051 250 I HN 0.170 nan 8.210 nan 0.000 0.413 251 M N 0.701 120.044 119.600 -0.429 0.000 2.067 251 M HA -0.209 4.271 4.480 0.000 0.000 0.260 251 M C 2.038 177.612 176.300 -1.211 0.000 1.069 251 M CA 1.864 56.648 55.300 -0.859 0.000 1.117 251 M CB -0.405 31.694 32.600 -0.834 0.000 1.334 251 M HN 0.076 nan 8.290 nan 0.000 0.407 252 E N -0.710 119.031 120.200 -0.765 0.000 2.455 252 E HA -0.216 4.134 4.350 0.000 0.000 0.202 252 E C 1.807 178.227 176.600 -0.299 0.000 1.045 252 E CA 0.665 56.790 56.400 -0.458 0.000 0.872 252 E CB -0.021 29.559 29.700 -0.200 0.000 0.792 252 E HN 0.588 nan 8.360 nan 0.000 0.542 253 Q N -0.467 119.129 119.800 -0.339 0.000 2.387 253 Q HA 0.018 4.358 4.340 0.000 0.000 0.208 253 Q C 2.479 178.333 176.000 -0.243 0.000 0.935 253 Q CA 0.374 56.037 55.803 -0.234 0.000 0.891 253 Q CB -0.257 28.368 28.738 -0.188 0.000 1.007 253 Q HN 0.158 nan 8.270 nan 0.000 0.548 254 V N 1.337 121.057 119.914 -0.324 0.000 2.250 254 V HA -0.209 3.911 4.120 0.000 0.000 0.250 254 V C 1.075 177.082 176.094 -0.145 0.000 1.060 254 V CA 1.536 63.675 62.300 -0.269 0.000 1.030 254 V CB -0.457 31.176 31.823 -0.317 0.000 0.643 254 V HN 0.280 nan 8.190 nan 0.000 0.445 255 W N 0.970 122.176 121.300 -0.157 0.000 2.215 255 W HA 0.283 4.943 4.660 0.000 0.000 0.342 255 W C 0.838 177.275 176.519 -0.135 0.000 1.237 255 W CA -0.804 56.449 57.345 -0.154 0.000 1.283 255 W CB -0.936 28.442 29.460 -0.137 0.000 1.131 255 W HN 0.642 nan 8.180 nan 0.000 0.606 256 N N 0.061 118.827 118.700 0.111 0.000 2.725 256 N HA -0.158 4.582 4.740 0.000 0.000 0.280 256 N C -0.682 174.795 175.510 -0.055 0.000 1.017 256 N CA 0.879 53.941 53.050 0.019 0.000 0.813 256 N CB -1.172 37.347 38.487 0.054 0.000 0.931 256 N HN 0.494 nan 8.380 nan 0.000 0.570 257 A N 0.892 123.637 122.820 -0.125 0.000 2.324 257 A HA 0.766 5.086 4.320 0.000 0.000 0.330 257 A C 0.886 178.295 177.584 -0.292 0.000 1.165 257 A CA -0.049 51.871 52.037 -0.195 0.000 0.813 257 A CB 1.298 20.170 19.000 -0.213 0.000 1.197 257 A HN 0.690 nan 8.150 nan 0.000 0.484 258 G N 2.061 110.626 108.800 -0.393 0.000 2.441 258 G HA2 0.479 4.440 3.960 0.000 0.000 0.243 258 G HA3 0.479 4.440 3.960 0.000 0.000 0.243 258 G C -2.506 171.822 174.900 -0.953 0.000 1.281 258 G CA -0.730 44.011 45.100 -0.597 0.000 0.854 258 G HN 0.538 nan 8.290 nan 0.000 0.560 259 P HA 0.540 nan 4.420 nan 0.000 0.284 259 P C -0.937 176.076 177.300 -0.479 0.000 1.258 259 P CA -0.584 62.175 63.100 -0.569 0.000 0.824 259 P CB 1.347 32.896 31.700 -0.252 0.000 1.038 260 W N 1.203 122.471 121.300 -0.055 0.000 3.553 260 W HA 0.516 5.176 4.660 0.000 0.000 0.391 260 W C -0.225 176.269 176.519 -0.042 0.000 1.619 260 W CA -0.631 56.688 57.345 -0.044 0.000 1.382 260 W CB -0.534 28.902 29.460 -0.040 0.000 1.483 260 W HN 0.191 nan 8.180 nan 0.000 0.638 261 I N -0.932 119.800 120.570 0.270 0.000 5.442 261 I HA -0.171 3.999 4.170 0.000 0.000 0.238 261 I C -2.435 173.728 176.117 0.077 0.000 1.813 261 I CA -0.042 61.336 61.300 0.131 0.000 2.037 261 I CB -2.107 35.944 38.000 0.087 0.000 3.343 261 I HN 0.124 nan 8.210 nan 0.000 0.169 262 P HA 0.233 nan 4.420 nan 0.000 0.288 262 P C -0.456 176.869 177.300 0.042 0.000 1.363 262 P CA 0.266 63.400 63.100 0.056 0.000 0.837 262 P CB 0.832 32.568 31.700 0.060 0.000 0.981 263 D N 2.712 123.127 120.400 0.026 0.000 3.110 263 D HA 0.283 4.923 4.640 0.000 0.000 0.254 263 D C 1.060 177.362 176.300 0.004 0.000 1.283 263 D CA -0.039 53.965 54.000 0.007 0.000 0.944 263 D CB -0.313 40.487 40.800 0.001 0.000 1.066 263 D HN 0.612 nan 8.370 nan 0.000 0.496 264 G N -0.369 108.436 108.800 0.008 0.000 4.080 264 G HA2 -0.114 3.846 3.960 0.000 0.000 0.219 264 G HA3 -0.114 3.846 3.960 0.000 0.000 0.219 264 G C 0.012 174.919 174.900 0.012 0.000 0.843 264 G CA -0.228 44.876 45.100 0.007 0.000 0.856 264 G HN 0.264 nan 8.290 nan 0.000 0.616 265 V N 1.632 121.557 119.914 0.019 0.000 2.607 265 V HA 0.656 4.776 4.120 0.000 0.000 0.289 265 V C -0.212 175.898 176.094 0.027 0.000 1.053 265 V CA -0.159 62.154 62.300 0.023 0.000 0.996 265 V CB 1.733 33.573 31.823 0.029 0.000 0.995 265 V HN 0.328 nan 8.190 nan 0.000 0.476 266 V N 5.282 125.210 119.914 0.024 0.000 2.675 266 V HA 0.232 4.352 4.120 0.000 0.000 0.266 266 V C 0.018 176.126 176.094 0.023 0.000 0.974 266 V CA -0.543 61.772 62.300 0.025 0.000 0.890 266 V CB 1.571 33.402 31.823 0.014 0.000 1.055 266 V HN 0.993 nan 8.190 nan 0.000 0.477 267 S N 3.225 118.943 115.700 0.030 0.000 2.558 267 S HA 0.321 4.791 4.470 0.000 0.000 0.291 267 S C 1.559 176.169 174.600 0.017 0.000 1.306 267 S CA 0.397 58.611 58.200 0.022 0.000 1.056 267 S CB 1.535 64.750 63.200 0.025 0.000 0.836 267 S HN 1.367 nan 8.310 nan 0.000 0.504 268 A N 3.722 126.548 122.820 0.010 0.000 1.883 268 A HA -0.043 4.277 4.320 0.000 0.000 0.217 268 A C 2.199 179.787 177.584 0.008 0.000 1.186 268 A CA 1.338 53.378 52.037 0.005 0.000 0.624 268 A CB -0.890 18.110 19.000 -0.000 0.000 0.822 268 A HN 0.786 nan 8.150 nan 0.000 0.444 269 L N 0.974 122.203 121.223 0.010 0.000 2.064 269 L HA -0.198 4.142 4.340 0.000 0.000 0.216 269 L C 2.618 179.498 176.870 0.017 0.000 1.077 269 L CA 2.557 57.404 54.840 0.012 0.000 0.766 269 L CB -1.337 40.729 42.059 0.012 0.000 0.890 269 L HN 0.634 nan 8.230 nan 0.000 0.435 270 S N -2.187 113.527 115.700 0.024 0.000 2.786 270 S HA 0.050 4.520 4.470 0.000 0.000 0.223 270 S C 1.289 175.903 174.600 0.023 0.000 0.956 270 S CA 0.089 58.309 58.200 0.032 0.000 0.961 270 S CB -0.331 62.899 63.200 0.049 0.000 0.784 270 S HN 0.349 nan 8.310 nan 0.000 0.519 271 L N 0.182 121.414 121.223 0.015 0.000 2.817 271 L HA 0.433 4.773 4.340 0.000 0.000 0.248 271 L C 2.092 178.968 176.870 0.010 0.000 1.133 271 L CA -0.106 54.739 54.840 0.010 0.000 0.935 271 L CB -0.127 41.933 42.059 0.002 0.000 1.266 271 L HN 0.263 nan 8.230 nan 0.000 0.535 272 R N 0.969 121.476 120.500 0.011 0.000 2.206 272 R HA -0.276 4.064 4.340 0.000 0.000 0.240 272 R C 1.925 178.235 176.300 0.015 0.000 1.117 272 R CA 2.361 58.468 56.100 0.012 0.000 0.915 272 R CB -0.227 30.080 30.300 0.012 0.000 0.888 272 R HN 0.178 nan 8.270 nan 0.000 0.432 273 E N 0.187 120.397 120.200 0.016 0.000 2.038 273 E HA -0.232 4.118 4.350 0.000 0.000 0.195 273 E C 2.107 178.721 176.600 0.023 0.000 1.000 273 E CA 1.622 58.032 56.400 0.017 0.000 0.803 273 E CB -0.463 29.245 29.700 0.013 0.000 0.750 273 E HN 0.458 nan 8.360 nan 0.000 0.448 274 R N 0.436 120.949 120.500 0.023 0.000 2.139 274 R HA -0.122 4.218 4.340 0.000 0.000 0.243 274 R C 2.423 178.759 176.300 0.060 0.000 1.145 274 R CA 1.119 57.239 56.100 0.034 0.000 0.976 274 R CB -0.226 30.089 30.300 0.025 0.000 0.866 274 R HN 0.160 nan 8.270 nan 0.000 0.449 275 I N -0.405 120.190 120.570 0.043 0.000 2.133 275 I HA -0.242 3.928 4.170 0.000 0.000 0.238 275 I C 2.669 178.835 176.117 0.081 0.000 1.074 275 I CA 1.226 62.554 61.300 0.047 0.000 1.342 275 I CB -0.330 37.675 38.000 0.009 0.000 1.053 275 I HN 0.174 nan 8.210 nan 0.000 0.404 276 R N 0.863 121.394 120.500 0.051 0.000 2.096 276 R HA -0.268 4.072 4.340 0.000 0.000 0.240 276 R C 2.250 178.581 176.300 0.051 0.000 1.139 276 R CA 2.211 58.338 56.100 0.046 0.000 0.952 276 R CB -0.220 30.096 30.300 0.027 0.000 0.854 276 R HN 0.391 nan 8.270 nan 0.000 0.436 277 E N -0.815 119.412 120.200 0.045 0.000 2.204 277 E HA -0.243 4.107 4.350 0.000 0.000 0.195 277 E C 1.627 178.252 176.600 0.042 0.000 0.990 277 E CA 1.932 58.350 56.400 0.030 0.000 0.821 277 E CB -0.341 29.369 29.700 0.015 0.000 0.750 277 E HN 0.587 nan 8.360 nan 0.000 0.477 278 H N -0.036 119.033 119.070 -0.001 0.000 2.290 278 H HA -0.056 4.500 4.556 0.000 0.000 0.298 278 H C 1.930 177.262 175.328 0.008 0.000 1.087 278 H CA 2.287 58.336 56.048 0.003 0.000 1.291 278 H CB -0.231 29.537 29.762 0.010 0.000 1.369 278 H HN 0.220 nan 8.280 nan 0.000 0.492 279 L N -0.143 121.218 121.223 0.229 0.000 2.043 279 L HA -0.234 4.106 4.340 0.000 0.000 0.212 279 L C 2.626 179.535 176.870 0.065 0.000 1.075 279 L CA 1.654 56.602 54.840 0.181 0.000 0.752 279 L CB -0.329 41.802 42.059 0.119 0.000 0.891 279 L HN 0.368 nan 8.230 nan 0.000 0.432 280 S N -1.426 114.287 115.700 0.023 0.000 2.345 280 S HA -0.157 4.313 4.470 0.000 0.000 0.219 280 S C 2.135 176.704 174.600 -0.052 0.000 1.031 280 S CA 1.293 59.487 58.200 -0.010 0.000 0.984 280 S CB -0.258 62.937 63.200 -0.009 0.000 0.874 280 S HN 0.288 nan 8.310 nan 0.000 0.451 281 S N 0.811 116.458 115.700 -0.088 0.000 2.351 281 S HA -0.042 4.429 4.470 0.000 0.000 0.220 281 S C 0.875 175.366 174.600 -0.183 0.000 1.035 281 S CA 1.270 59.387 58.200 -0.138 0.000 1.031 281 S CB -0.203 62.898 63.200 -0.165 0.000 0.928 281 S HN 0.368 nan 8.310 nan 0.000 0.433 282 E N 0.849 120.875 120.200 -0.289 0.000 2.222 282 E HA 0.422 4.772 4.350 0.000 0.000 0.272 282 E C -0.343 176.184 176.600 -0.121 0.000 0.982 282 E CA -0.550 55.687 56.400 -0.273 0.000 0.842 282 E CB 1.106 30.564 29.700 -0.404 0.000 1.144 282 E HN 0.320 nan 8.360 nan 0.000 0.397 283 E N 1.367 121.485 120.200 -0.137 0.000 2.317 283 E HA 0.327 4.677 4.350 0.000 0.000 0.270 283 E C -0.413 176.092 176.600 -0.157 0.000 0.885 283 E CA -0.430 55.906 56.400 -0.106 0.000 0.760 283 E CB 1.422 31.047 29.700 -0.124 0.000 1.227 283 E HN 0.429 nan 8.360 nan 0.000 0.434 284 S N 2.111 117.797 115.700 -0.024 0.000 2.315 284 S HA -0.024 4.446 4.470 0.000 0.000 0.211 284 S C 1.383 175.992 174.600 0.015 0.000 1.029 284 S CA 1.025 59.291 58.200 0.110 0.000 0.956 284 S CB -0.483 62.803 63.200 0.144 0.000 0.918 284 S HN 0.431 nan 8.310 nan 0.000 0.470 285 V N 2.114 122.023 119.914 -0.007 0.000 3.095 285 V HA 0.467 4.587 4.120 0.000 0.000 0.388 285 V C 0.895 176.934 176.094 -0.093 0.000 1.286 285 V CA -0.538 61.755 62.300 -0.012 0.000 1.406 285 V CB -0.900 30.932 31.823 0.014 0.000 1.363 285 V HN 0.468 nan 8.190 nan 0.000 0.532 286 G N 1.012 109.709 108.800 -0.173 0.000 2.272 286 G HA2 0.299 4.259 3.960 0.000 0.000 0.274 286 G HA3 0.299 4.259 3.960 0.000 0.000 0.274 286 G C -0.106 174.611 174.900 -0.305 0.000 1.136 286 G CA -0.045 44.908 45.100 -0.245 0.000 1.098 286 G HN 0.624 nan 8.290 nan 0.000 0.425 287 L N 1.159 122.191 121.223 -0.318 0.000 3.040 287 L HA -0.188 4.152 4.340 0.000 0.000 0.594 287 L C -0.088 176.584 176.870 -0.331 0.000 1.002 287 L CA 0.212 54.779 54.840 -0.456 0.000 1.305 287 L CB -0.409 41.128 42.059 -0.869 0.000 1.539 287 L HN 0.555 nan 8.230 nan 0.000 0.746 288 L N 5.571 126.743 121.223 -0.085 0.000 2.276 288 L HA 0.448 4.788 4.340 0.000 0.000 0.286 288 L C 0.353 177.347 176.870 0.207 0.000 1.061 288 L CA 0.039 54.907 54.840 0.045 0.000 0.807 288 L CB 0.378 42.495 42.059 0.097 0.000 1.177 288 L HN 0.187 nan 8.230 nan 0.000 0.429 289 F N 1.310 121.445 119.950 0.308 0.000 2.629 289 F HA 0.032 4.559 4.527 0.000 0.000 0.369 289 F C 1.178 177.087 175.800 0.181 0.000 1.125 289 F CA 0.706 58.880 58.000 0.290 0.000 1.330 289 F CB 0.380 39.555 39.000 0.291 0.000 1.071 289 F HN 0.422 nan 8.300 nan 0.000 0.595 290 S N 1.001 116.850 115.700 0.249 0.000 2.451 290 S HA 0.568 5.038 4.470 0.000 0.000 0.301 290 S C 0.519 175.217 174.600 0.163 0.000 1.116 290 S CA 0.053 58.348 58.200 0.158 0.000 1.093 290 S CB 1.230 64.476 63.200 0.076 0.000 1.017 290 S HN 1.051 nan 8.310 nan 0.000 0.482 291 G N 1.597 110.516 108.800 0.198 0.000 2.154 291 G HA2 -0.160 3.800 3.960 0.000 0.000 0.186 291 G HA3 -0.160 3.800 3.960 0.000 0.000 0.186 291 G C 0.079 175.114 174.900 0.224 0.000 1.000 291 G CA -0.124 45.105 45.100 0.214 0.000 0.664 291 G HN 1.213 nan 8.290 nan 0.000 0.513 292 C N 2.249 121.681 119.300 0.220 0.000 2.818 292 C HA 0.517 4.978 4.460 0.000 0.000 0.319 292 C C 0.773 175.872 174.990 0.181 0.000 0.841 292 C CA 0.394 59.527 59.018 0.191 0.000 1.039 292 C CB -1.189 26.661 27.740 0.183 0.000 1.580 292 C HN 1.354 nan 8.230 nan 0.000 0.663 293 T N 1.076 115.726 114.554 0.161 0.000 2.866 293 T HA 0.476 4.826 4.350 0.000 0.000 0.293 293 T C 1.225 176.006 174.700 0.135 0.000 1.005 293 T CA 1.272 63.461 62.100 0.150 0.000 1.162 293 T CB 1.180 70.121 68.868 0.121 0.000 0.968 293 T HN 2.185 nan 8.240 nan 0.000 0.530 294 G N 3.295 112.176 108.800 0.135 0.000 2.169 294 G HA2 -0.208 3.752 3.960 0.000 0.000 0.173 294 G HA3 -0.208 3.752 3.960 0.000 0.000 0.173 294 G C 0.825 175.793 174.900 0.113 0.000 2.429 294 G CA -0.051 45.116 45.100 0.112 0.000 1.467 294 G HN 0.663 nan 8.290 nan 0.000 0.454 295 I N 2.040 122.672 120.570 0.104 0.000 2.191 295 I HA -0.291 3.879 4.170 0.000 0.000 0.248 295 I C 2.045 178.301 176.117 0.230 0.000 1.061 295 I CA 2.622 63.980 61.300 0.096 0.000 1.329 295 I CB -1.718 36.330 38.000 0.079 0.000 1.024 295 I HN 0.497 nan 8.210 nan 0.000 0.423 296 N N 0.277 119.133 118.700 0.260 0.000 2.182 296 N HA -0.126 4.614 4.740 0.000 0.000 0.186 296 N C 1.471 177.096 175.510 0.191 0.000 1.036 296 N CA 0.874 54.084 53.050 0.267 0.000 0.850 296 N CB -0.038 38.584 38.487 0.226 0.000 1.010 296 N HN 0.269 nan 8.380 nan 0.000 0.432 297 D N 0.983 121.472 120.400 0.149 0.000 2.170 297 D HA -0.191 4.449 4.640 0.000 0.000 0.193 297 D C 1.571 177.938 176.300 0.112 0.000 1.004 297 D CA 1.367 55.437 54.000 0.116 0.000 0.860 297 D CB -0.003 40.854 40.800 0.096 0.000 0.931 297 D HN 0.244 nan 8.370 nan 0.000 0.448 298 K N -0.829 119.640 120.400 0.115 0.000 2.211 298 K HA 0.015 4.335 4.320 0.000 0.000 0.201 298 K C 2.017 178.695 176.600 0.130 0.000 1.052 298 K CA 1.210 57.556 56.287 0.098 0.000 0.973 298 K CB 0.276 32.818 32.500 0.070 0.000 0.766 298 K HN 0.245 nan 8.250 nan 0.000 0.466 299 T N -1.423 113.240 114.554 0.181 0.000 3.014 299 T HA 0.077 4.427 4.350 0.000 0.000 0.250 299 T C 1.016 175.889 174.700 0.288 0.000 1.060 299 T CA -0.250 61.994 62.100 0.240 0.000 1.040 299 T CB 0.282 69.323 68.868 0.290 0.000 0.971 299 T HN 0.083 nan 8.240 nan 0.000 0.497 300 L N 0.825 122.198 121.223 0.251 0.000 4.429 300 L HA -0.161 4.179 4.340 0.000 0.000 0.422 300 L C 0.815 177.778 176.870 0.155 0.000 1.149 300 L CA 1.275 56.255 54.840 0.232 0.000 0.972 300 L CB -1.926 40.349 42.059 0.360 0.000 2.059 300 L HN 1.090 nan 8.230 nan 0.000 0.870 301 G N -1.490 107.425 108.800 0.191 0.000 2.500 301 G HA2 0.234 4.194 3.960 0.000 0.000 0.209 301 G HA3 0.234 4.194 3.960 0.000 0.000 0.209 301 G C -0.218 174.645 174.900 -0.062 0.000 1.283 301 G CA -0.235 44.875 45.100 0.017 0.000 0.960 301 G HN 1.615 nan 8.290 nan 0.000 0.528 302 A N 0.358 122.963 122.820 -0.358 0.000 2.511 302 A HA 0.755 5.076 4.320 0.000 0.000 0.340 302 A C 0.599 177.975 177.584 -0.347 0.000 1.396 302 A CA -0.077 51.765 52.037 -0.325 0.000 0.887 302 A CB 0.213 18.900 19.000 -0.521 0.000 1.145 302 A HN 0.722 nan 8.150 nan 0.000 0.497 303 R N 1.044 121.369 120.500 -0.292 0.000 2.543 303 R HA 0.378 4.718 4.340 0.000 0.000 0.277 303 R C 1.081 177.221 176.300 -0.267 0.000 1.074 303 R CA 0.515 56.418 56.100 -0.329 0.000 1.076 303 R CB 0.834 30.866 30.300 -0.447 0.000 0.993 303 R HN 0.744 nan 8.270 nan 0.000 0.459 304 G N 0.084 108.728 108.800 -0.259 0.000 2.554 304 G HA2 0.299 4.259 3.960 0.000 0.000 0.238 304 G HA3 0.299 4.259 3.960 0.000 0.000 0.238 304 G C 0.956 175.744 174.900 -0.186 0.000 1.259 304 G CA 0.095 45.060 45.100 -0.225 0.000 0.843 304 G HN 0.756 nan 8.290 nan 0.000 0.582 305 G N 0.034 108.727 108.800 -0.178 0.000 2.302 305 G HA2 -0.285 3.676 3.960 0.000 0.000 0.263 305 G HA3 -0.285 3.676 3.960 0.000 0.000 0.263 305 G C 0.540 175.379 174.900 -0.103 0.000 0.995 305 G CA 0.906 45.918 45.100 -0.147 0.000 0.622 305 G HN 0.798 nan 8.290 nan 0.000 0.538 306 E N -0.710 119.431 120.200 -0.099 0.000 2.451 306 E HA 0.427 4.777 4.350 0.000 0.000 0.256 306 E C -0.301 176.286 176.600 -0.021 0.000 1.294 306 E CA 0.162 56.533 56.400 -0.048 0.000 1.005 306 E CB 1.227 30.898 29.700 -0.048 0.000 0.990 306 E HN 0.173 nan 8.360 nan 0.000 0.505 307 V N 2.760 122.689 119.914 0.025 0.000 2.439 307 V HA 0.139 4.259 4.120 0.000 0.000 0.277 307 V C -0.523 175.627 176.094 0.092 0.000 1.008 307 V CA -0.509 61.822 62.300 0.052 0.000 0.846 307 V CB 0.872 32.726 31.823 0.051 0.000 1.031 307 V HN 0.417 nan 8.190 nan 0.000 0.441 308 I N 5.156 125.807 120.570 0.135 0.000 2.529 308 I HA 0.352 4.522 4.170 0.000 0.000 0.284 308 I C 0.079 176.294 176.117 0.163 0.000 1.082 308 I CA 0.086 61.505 61.300 0.197 0.000 1.406 308 I CB 1.248 39.462 38.000 0.356 0.000 1.405 308 I HN 0.649 nan 8.210 nan 0.000 0.548 309 M N 7.474 127.148 119.600 0.123 0.000 2.093 309 M HA 0.441 4.921 4.480 0.000 0.000 0.297 309 M C -1.570 174.767 176.300 0.061 0.000 0.938 309 M CA -0.430 54.923 55.300 0.089 0.000 0.920 309 M CB 1.320 33.958 32.600 0.063 0.000 1.517 309 M HN 0.255 nan 8.290 nan 0.000 0.427 310 V N 3.661 123.619 119.914 0.074 0.000 2.465 310 V HA 0.674 4.794 4.120 0.000 0.000 0.279 310 V C 0.156 176.253 176.094 0.005 0.000 1.045 310 V CA -0.328 61.989 62.300 0.030 0.000 0.938 310 V CB 1.230 33.112 31.823 0.097 0.000 0.986 310 V HN 0.909 nan 8.190 nan 0.000 0.467 311 T N 2.715 117.244 114.554 -0.043 0.000 2.883 311 T HA 0.802 5.152 4.350 0.000 0.000 0.301 311 T C -0.735 173.915 174.700 -0.083 0.000 1.158 311 T CA 0.336 62.415 62.100 -0.035 0.000 1.007 311 T CB 1.801 70.659 68.868 -0.018 0.000 1.186 311 T HN 1.359 nan 8.240 nan 0.000 0.499 312 S N 0.800 116.443 115.700 -0.094 0.000 2.690 312 S HA 0.557 5.028 4.470 0.000 0.000 0.264 312 S C 0.715 175.197 174.600 -0.197 0.000 1.040 312 S CA -0.230 57.903 58.200 -0.112 0.000 0.869 312 S CB 0.057 63.175 63.200 -0.136 0.000 1.132 312 S HN 1.262 nan 8.310 nan 0.000 0.474 313 G N 1.295 110.012 108.800 -0.139 0.000 2.199 313 G HA2 0.116 4.076 3.960 0.000 0.000 0.207 313 G HA3 0.116 4.076 3.960 0.000 0.000 0.207 313 G C 1.257 175.905 174.900 -0.419 0.000 1.564 313 G CA 0.690 45.547 45.100 -0.406 0.000 1.023 313 G HN 1.437 nan 8.290 nan 0.000 0.445 314 S N 0.031 115.548 115.700 -0.305 0.000 2.469 314 S HA 0.048 4.519 4.470 0.000 0.000 0.238 314 S C 1.743 176.163 174.600 -0.301 0.000 0.998 314 S CA 1.127 59.157 58.200 -0.284 0.000 0.957 314 S CB -1.153 61.949 63.200 -0.165 0.000 0.764 314 S HN 1.367 nan 8.310 nan 0.000 0.514 315 G N 2.947 111.590 108.800 -0.262 0.000 2.816 315 G HA2 -0.231 3.729 3.960 0.000 0.000 0.341 315 G HA3 -0.231 3.729 3.960 0.000 0.000 0.341 315 G C 0.593 175.355 174.900 -0.230 0.000 0.171 315 G CA 0.811 45.768 45.100 -0.237 0.000 1.218 315 G HN 0.544 nan 8.290 nan 0.000 0.433 316 M N 3.484 122.971 119.600 -0.189 0.000 2.357 316 M HA -0.060 4.420 4.480 0.000 0.000 0.266 316 M C 2.256 178.469 176.300 -0.145 0.000 1.095 316 M CA 1.762 56.977 55.300 -0.143 0.000 1.156 316 M CB -0.736 31.776 32.600 -0.147 0.000 1.365 316 M HN 0.403 nan 8.290 nan 0.000 0.447 317 V N 1.751 121.540 119.914 -0.209 0.000 2.265 317 V HA -0.416 3.704 4.120 0.000 0.000 0.259 317 V C 2.795 178.853 176.094 -0.060 0.000 1.084 317 V CA 2.931 65.133 62.300 -0.162 0.000 1.076 317 V CB -1.584 30.135 31.823 -0.173 0.000 0.680 317 V HN 0.654 nan 8.190 nan 0.000 0.452 318 M N -0.121 119.428 119.600 -0.085 0.000 2.065 318 M HA -0.211 4.269 4.480 0.000 0.000 0.259 318 M C 2.376 178.705 176.300 0.048 0.000 1.069 318 M CA 2.501 57.786 55.300 -0.026 0.000 1.110 318 M CB -0.259 32.293 32.600 -0.079 0.000 1.328 318 M HN 0.456 nan 8.290 nan 0.000 0.405 319 S N -0.541 115.164 115.700 0.008 0.000 2.474 319 S HA -0.091 4.379 4.470 0.000 0.000 0.235 319 S C 1.515 176.109 174.600 -0.010 0.000 0.997 319 S CA 1.509 59.719 58.200 0.017 0.000 0.949 319 S CB -0.194 63.018 63.200 0.019 0.000 0.766 319 S HN 0.588 nan 8.310 nan 0.000 0.517 320 T N 0.418 114.966 114.554 -0.011 0.000 2.901 320 T HA 0.103 4.454 4.350 0.000 0.000 0.252 320 T C 1.294 175.954 174.700 -0.068 0.000 1.035 320 T CA 0.588 62.659 62.100 -0.049 0.000 1.142 320 T CB -0.375 68.495 68.868 0.002 0.000 0.869 320 T HN 0.498 nan 8.240 nan 0.000 0.442 321 F N 2.302 122.187 119.950 -0.108 0.000 2.069 321 F HA -0.187 4.340 4.527 0.000 0.000 0.298 321 F C 2.210 177.933 175.800 -0.129 0.000 1.113 321 F CA 1.194 59.131 58.000 -0.105 0.000 1.214 321 F CB -0.564 38.387 39.000 -0.082 0.000 0.978 321 F HN -0.120 nan 8.300 nan 0.000 0.474 322 V N 0.597 120.487 119.914 -0.041 0.000 2.287 322 V HA -0.338 3.782 4.120 0.000 0.000 0.248 322 V C 2.511 178.454 176.094 -0.252 0.000 1.053 322 V CA 2.377 64.600 62.300 -0.129 0.000 1.027 322 V CB -0.793 31.045 31.823 0.025 0.000 0.646 322 V HN 0.285 nan 8.190 nan 0.000 0.447 323 R N -0.545 119.835 120.500 -0.200 0.000 2.091 323 R HA -0.228 4.112 4.340 0.000 0.000 0.238 323 R C 2.460 178.549 176.300 -0.353 0.000 1.136 323 R CA 1.997 57.964 56.100 -0.222 0.000 0.959 323 R CB -0.306 29.880 30.300 -0.190 0.000 0.856 323 R HN 0.588 nan 8.270 nan 0.000 0.437 324 Q N -0.365 119.154 119.800 -0.468 0.000 2.030 324 Q HA -0.259 4.081 4.340 0.000 0.000 0.204 324 Q C 2.098 177.771 176.000 -0.545 0.000 0.986 324 Q CA 1.952 57.403 55.803 -0.585 0.000 0.843 324 Q CB 0.023 28.405 28.738 -0.592 0.000 0.904 324 Q HN 0.228 nan 8.270 nan 0.000 0.420 325 Q N -0.064 119.305 119.800 -0.720 0.000 2.014 325 Q HA -0.228 4.112 4.340 0.000 0.000 0.207 325 Q C 1.920 177.291 176.000 -1.050 0.000 0.993 325 Q CA 2.133 57.282 55.803 -1.090 0.000 0.850 325 Q CB -0.680 27.280 28.738 -1.296 0.000 0.916 325 Q HN 0.510 nan 8.270 nan 0.000 0.417 326 A N 0.421 122.893 122.820 -0.580 0.000 1.915 326 A HA -0.264 4.056 4.320 0.000 0.000 0.220 326 A C 2.062 179.691 177.584 0.075 0.000 1.198 326 A CA 1.756 53.726 52.037 -0.111 0.000 0.647 326 A CB -1.056 17.961 19.000 0.029 0.000 0.825 326 A HN 0.461 nan 8.150 nan 0.000 0.456 327 L N -0.662 120.518 121.223 -0.072 0.000 1.955 327 L HA -0.295 4.045 4.340 0.000 0.000 0.213 327 L C 3.042 179.974 176.870 0.103 0.000 1.072 327 L CA 2.710 57.560 54.840 0.017 0.000 0.755 327 L CB -0.674 41.302 42.059 -0.137 0.000 0.888 327 L HN 0.788 nan 8.230 nan 0.000 0.432 328 Q N -1.132 118.655 119.800 -0.021 0.000 2.224 328 Q HA -0.226 4.114 4.340 0.000 0.000 0.203 328 Q C 1.847 177.953 176.000 0.177 0.000 0.970 328 Q CA 1.631 57.480 55.803 0.076 0.000 0.865 328 Q CB -0.413 28.362 28.738 0.062 0.000 0.922 328 Q HN 0.444 nan 8.270 nan 0.000 0.445 329 W N 0.361 121.669 121.300 0.012 0.000 2.402 329 W HA 0.220 4.880 4.660 0.000 0.000 0.286 329 W C 1.980 178.440 176.519 -0.098 0.000 1.221 329 W CA 1.105 58.420 57.345 -0.050 0.000 1.257 329 W CB -0.876 28.540 29.460 -0.073 0.000 1.120 329 W HN 0.392 nan 8.180 nan 0.000 0.551 330 G N -1.209 107.656 108.800 0.108 0.000 3.189 330 G HA2 0.118 4.078 3.960 0.000 0.000 0.225 330 G HA3 0.118 4.078 3.960 0.000 0.000 0.225 330 G C 0.998 175.833 174.900 -0.109 0.000 1.159 330 G CA 1.225 46.159 45.100 -0.275 0.000 0.763 330 G HN 0.264 nan 8.290 nan 0.000 0.549 331 T N -3.710 110.883 114.554 0.066 0.000 3.467 331 T HA 0.408 4.758 4.350 0.000 0.000 0.258 331 T C 2.430 177.174 174.700 0.074 0.000 0.999 331 T CA 1.205 63.351 62.100 0.077 0.000 1.148 331 T CB -0.245 68.682 68.868 0.099 0.000 1.186 331 T HN 0.130 nan 8.240 nan 0.000 0.401 332 A N 3.127 126.007 122.820 0.101 0.000 1.841 332 A HA 0.232 4.552 4.320 0.000 0.000 0.216 332 A C 1.399 179.022 177.584 0.064 0.000 1.199 332 A CA 1.136 53.225 52.037 0.087 0.000 0.621 332 A CB -0.893 18.171 19.000 0.106 0.000 0.835 332 A HN 0.540 nan 8.150 nan 0.000 0.445 333 M N -0.805 118.843 119.600 0.081 0.000 2.226 333 M HA 0.255 4.735 4.480 0.000 0.000 0.324 333 M C 1.525 177.827 176.300 0.004 0.000 1.112 333 M CA 0.168 55.491 55.300 0.038 0.000 1.176 333 M CB -0.740 31.886 32.600 0.042 0.000 1.430 333 M HN 0.262 nan 8.290 nan 0.000 0.462 334 G N 1.305 110.088 108.800 -0.029 0.000 2.534 334 G HA2 -0.074 3.886 3.960 0.000 0.000 0.217 334 G HA3 -0.074 3.886 3.960 0.000 0.000 0.217 334 G C 0.655 175.511 174.900 -0.073 0.000 1.128 334 G CA 0.032 45.105 45.100 -0.044 0.000 0.784 334 G HN 0.550 nan 8.290 nan 0.000 0.542 335 K N 1.040 121.390 120.400 -0.084 0.000 2.527 335 K HA 0.054 4.375 4.320 0.000 0.000 0.278 335 K C -0.008 176.512 176.600 -0.134 0.000 0.981 335 K CA 0.188 56.408 56.287 -0.112 0.000 1.009 335 K CB 0.878 33.290 32.500 -0.148 0.000 0.895 335 K HN 0.101 nan 8.250 nan 0.000 0.493 336 K N 2.127 122.455 120.400 -0.120 0.000 2.316 336 K HA 0.134 4.454 4.320 0.000 0.000 0.289 336 K C -0.523 176.029 176.600 -0.080 0.000 1.070 336 K CA -0.314 55.908 56.287 -0.109 0.000 0.928 336 K CB 0.708 33.174 32.500 -0.057 0.000 1.039 336 K HN 0.230 nan 8.250 nan 0.000 0.480 337 V N 2.711 122.546 119.914 -0.132 0.000 2.481 337 V HA 0.392 4.512 4.120 0.000 0.000 0.286 337 V C 0.647 176.834 176.094 0.155 0.000 1.042 337 V CA -0.757 61.563 62.300 0.032 0.000 0.928 337 V CB 1.589 33.463 31.823 0.086 0.000 0.986 337 V HN 0.889 nan 8.190 nan 0.000 0.462 338 G N 4.491 113.393 108.800 0.169 0.000 2.416 338 G HA2 0.705 4.665 3.960 0.000 0.000 0.324 338 G HA3 0.705 4.665 3.960 0.000 0.000 0.324 338 G C -1.155 173.869 174.900 0.207 0.000 1.194 338 G CA -0.575 44.648 45.100 0.205 0.000 0.922 338 G HN 0.584 nan 8.290 nan 0.000 0.467 339 L N 1.537 122.889 121.223 0.216 0.000 2.362 339 L HA 0.675 5.016 4.340 0.000 0.000 0.275 339 L C 0.202 177.174 176.870 0.170 0.000 0.998 339 L CA -1.058 53.891 54.840 0.181 0.000 0.820 339 L CB 2.422 44.587 42.059 0.175 0.000 1.270 339 L HN 0.606 nan 8.230 nan 0.000 0.415 340 A N 4.111 126.998 122.820 0.111 0.000 2.644 340 A HA 0.600 4.920 4.320 0.000 0.000 0.343 340 A C -0.404 177.184 177.584 0.007 0.000 1.324 340 A CA -0.464 51.593 52.037 0.033 0.000 0.846 340 A CB 0.317 19.249 19.000 -0.113 0.000 1.128 340 A HN 0.608 nan 8.150 nan 0.000 0.484 341 M N 3.210 122.844 119.600 0.055 0.000 2.974 341 M HA 0.258 4.739 4.480 0.000 0.000 0.301 341 M C 0.843 177.160 176.300 0.028 0.000 1.409 341 M CA -0.675 54.654 55.300 0.048 0.000 1.515 341 M CB -0.276 32.364 32.600 0.067 0.000 1.163 341 M HN 0.653 nan 8.290 nan 0.000 0.520 342 L N 0.275 121.486 121.223 -0.021 0.000 2.362 342 L HA -0.121 4.219 4.340 0.000 0.000 0.219 342 L C 1.827 178.689 176.870 -0.013 0.000 1.134 342 L CA 0.581 55.394 54.840 -0.046 0.000 0.807 342 L CB -0.395 41.595 42.059 -0.116 0.000 0.927 342 L HN 0.551 nan 8.230 nan 0.000 0.447 343 E N 0.765 120.970 120.200 0.008 0.000 2.046 343 E HA -0.081 4.269 4.350 0.000 0.000 0.190 343 E C 0.892 177.506 176.600 0.023 0.000 0.982 343 E CA 0.712 57.122 56.400 0.016 0.000 0.800 343 E CB 0.210 29.948 29.700 0.063 0.000 0.756 343 E HN 0.661 nan 8.360 nan 0.000 0.449 344 E N -0.099 120.125 120.200 0.039 0.000 2.303 344 E HA 0.381 4.731 4.350 0.000 0.000 0.254 344 E C -0.106 176.528 176.600 0.057 0.000 0.979 344 E CA -0.687 55.739 56.400 0.043 0.000 0.843 344 E CB 1.243 30.971 29.700 0.047 0.000 1.245 344 E HN -0.068 nan 8.360 nan 0.000 0.413 345 S N -0.376 115.358 115.700 0.056 0.000 2.655 345 S HA 0.059 4.529 4.470 0.000 0.000 0.265 345 S C 0.914 175.560 174.600 0.077 0.000 1.240 345 S CA -0.224 58.016 58.200 0.067 0.000 0.986 345 S CB 1.407 64.640 63.200 0.055 0.000 0.985 345 S HN 0.527 nan 8.310 nan 0.000 0.562 346 V N 1.226 121.188 119.914 0.081 0.000 2.788 346 V HA -0.028 4.092 4.120 0.000 0.000 0.251 346 V C 2.347 178.485 176.094 0.074 0.000 1.068 346 V CA 1.809 64.157 62.300 0.080 0.000 1.090 346 V CB -0.983 30.884 31.823 0.074 0.000 0.710 346 V HN 0.914 nan 8.190 nan 0.000 0.467 347 E N -0.108 120.138 120.200 0.077 0.000 2.028 347 E HA -0.249 4.101 4.350 0.000 0.000 0.190 347 E C 1.953 178.615 176.600 0.103 0.000 0.984 347 E CA 1.448 57.904 56.400 0.094 0.000 0.800 347 E CB -0.507 29.242 29.700 0.082 0.000 0.758 347 E HN 0.719 nan 8.360 nan 0.000 0.448 348 E N 0.742 120.991 120.200 0.082 0.000 2.048 348 E HA -0.220 4.131 4.350 0.000 0.000 0.202 348 E C 2.334 178.983 176.600 0.082 0.000 1.021 348 E CA 2.412 58.858 56.400 0.077 0.000 0.825 348 E CB -0.370 29.366 29.700 0.060 0.000 0.756 348 E HN 0.459 nan 8.360 nan 0.000 0.454 349 T N -0.373 114.225 114.554 0.074 0.000 2.759 349 T HA -0.147 4.203 4.350 0.000 0.000 0.269 349 T C 1.999 176.746 174.700 0.079 0.000 1.042 349 T CA 1.517 63.655 62.100 0.063 0.000 1.140 349 T CB -0.253 68.652 68.868 0.061 0.000 0.864 349 T HN 0.198 nan 8.240 nan 0.000 0.455 350 A N 1.718 124.606 122.820 0.114 0.000 1.908 350 A HA -0.109 4.211 4.320 0.000 0.000 0.218 350 A C 2.259 179.984 177.584 0.235 0.000 1.181 350 A CA 1.858 54.018 52.037 0.205 0.000 0.627 350 A CB -0.728 18.381 19.000 0.182 0.000 0.818 350 A HN 0.787 nan 8.150 nan 0.000 0.445 351 E N -0.090 120.229 120.200 0.199 0.000 2.031 351 E HA -0.196 4.154 4.350 0.000 0.000 0.193 351 E C 1.523 178.193 176.600 0.116 0.000 0.994 351 E CA 1.113 57.630 56.400 0.195 0.000 0.800 351 E CB -0.330 29.471 29.700 0.169 0.000 0.752 351 E HN 0.514 nan 8.360 nan 0.000 0.447 352 D N 0.973 121.416 120.400 0.072 0.000 2.158 352 D HA -0.164 4.476 4.640 0.000 0.000 0.197 352 D C 2.102 178.380 176.300 -0.037 0.000 0.995 352 D CA 0.853 54.865 54.000 0.020 0.000 0.846 352 D CB -0.131 40.673 40.800 0.008 0.000 0.941 352 D HN 0.140 nan 8.370 nan 0.000 0.456 353 L N 0.471 121.658 121.223 -0.059 0.000 1.961 353 L HA -0.170 4.170 4.340 0.000 0.000 0.210 353 L C 2.671 179.423 176.870 -0.198 0.000 1.072 353 L CA 0.825 55.555 54.840 -0.183 0.000 0.749 353 L CB -0.422 41.481 42.059 -0.260 0.000 0.889 353 L HN 0.016 nan 8.230 nan 0.000 0.432 354 I N -0.104 120.362 120.570 -0.173 0.000 2.143 354 I HA -0.331 3.839 4.170 0.000 0.000 0.245 354 I C 2.564 178.655 176.117 -0.044 0.000 1.068 354 I CA 1.744 62.973 61.300 -0.118 0.000 1.326 354 I CB -0.897 37.156 38.000 0.088 0.000 1.028 354 I HN 0.370 nan 8.210 nan 0.000 0.412 355 G N 0.605 109.422 108.800 0.029 0.000 2.421 355 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 355 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 355 G C 1.571 176.464 174.900 -0.012 0.000 1.171 355 G CA 0.500 45.618 45.100 0.029 0.000 0.775 355 G HN 0.238 nan 8.290 nan 0.000 0.543 356 L N 0.247 121.456 121.223 -0.023 0.000 2.131 356 L HA -0.014 4.326 4.340 0.000 0.000 0.210 356 L C 2.286 179.275 176.870 0.199 0.000 1.092 356 L CA 1.977 56.805 54.840 -0.021 0.000 0.759 356 L CB -0.895 41.011 42.059 -0.255 0.000 0.903 356 L HN 0.507 nan 8.230 nan 0.000 0.435 357 H N -1.241 117.791 119.070 -0.064 0.000 2.470 357 H HA 0.007 4.563 4.556 0.000 0.000 0.289 357 H C 0.678 175.921 175.328 -0.143 0.000 1.033 357 H CA 1.058 57.073 56.048 -0.055 0.000 1.331 357 H CB 0.453 30.072 29.762 -0.237 0.000 1.414 357 H HN 0.376 nan 8.280 nan 0.000 0.545 358 N N 0.878 119.379 118.700 -0.331 0.000 2.279 358 N HA 0.023 4.763 4.740 0.000 0.000 0.226 358 N C -0.357 174.969 175.510 -0.308 0.000 1.126 358 N CA -0.199 52.497 53.050 -0.589 0.000 0.846 358 N CB 0.334 38.069 38.487 -1.253 0.000 1.050 358 N HN 0.122 nan 8.380 nan 0.000 0.502 359 R N -0.713 119.749 120.500 -0.064 0.000 3.387 359 R HA -0.138 4.202 4.340 0.000 0.000 0.254 359 R C -0.707 175.593 176.300 -0.001 0.000 1.006 359 R CA 0.542 56.654 56.100 0.020 0.000 0.677 359 R CB -3.045 27.145 30.300 -0.184 0.000 1.063 359 R HN 0.232 nan 8.270 nan 0.000 0.453 360 V N -3.160 116.764 119.914 0.018 0.000 2.888 360 V HA 0.591 4.711 4.120 0.000 0.000 0.309 360 V C 0.478 176.616 176.094 0.075 0.000 1.114 360 V CA -1.353 60.975 62.300 0.046 0.000 0.940 360 V CB 2.778 34.644 31.823 0.072 0.000 1.021 360 V HN 0.140 nan 8.190 nan 0.000 0.426 361 R N 3.464 124.010 120.500 0.076 0.000 2.893 361 R HA 0.213 4.553 4.340 0.000 0.000 0.243 361 R C 0.646 177.004 176.300 0.096 0.000 1.481 361 R CA -0.365 55.782 56.100 0.079 0.000 1.250 361 R CB 0.301 30.643 30.300 0.070 0.000 1.213 361 R HN 0.842 nan 8.270 nan 0.000 0.609 362 L N 3.509 124.802 121.223 0.116 0.000 1.976 362 L HA -0.190 4.150 4.340 0.000 0.000 0.209 362 L C 2.196 179.137 176.870 0.118 0.000 1.071 362 L CA 1.881 56.812 54.840 0.152 0.000 0.746 362 L CB -0.229 41.957 42.059 0.212 0.000 0.890 362 L HN 0.401 nan 8.230 nan 0.000 0.432 363 R N -0.856 119.703 120.500 0.099 0.000 2.148 363 R HA -0.129 4.212 4.340 0.000 0.000 0.227 363 R C 1.583 177.922 176.300 0.065 0.000 1.103 363 R CA 1.063 57.211 56.100 0.080 0.000 0.983 363 R CB -0.765 29.577 30.300 0.070 0.000 0.874 363 R HN 0.423 nan 8.270 nan 0.000 0.451 364 Q N 1.357 121.197 119.800 0.067 0.000 2.408 364 Q HA 0.086 4.426 4.340 0.000 0.000 0.214 364 Q C -0.246 175.787 176.000 0.055 0.000 0.957 364 Q CA 0.248 56.087 55.803 0.059 0.000 0.965 364 Q CB 0.545 29.321 28.738 0.064 0.000 0.991 364 Q HN 0.159 nan 8.270 nan 0.000 0.505 365 S N -0.558 115.176 115.700 0.057 0.000 2.536 365 S HA 0.107 4.577 4.470 0.000 0.000 0.246 365 S C -0.045 174.582 174.600 0.045 0.000 1.077 365 S CA -0.698 57.533 58.200 0.052 0.000 1.091 365 S CB 0.695 63.932 63.200 0.063 0.000 1.148 365 S HN 0.208 nan 8.310 nan 0.000 0.447 366 D N 4.012 124.431 120.400 0.032 0.000 2.126 366 D HA -0.187 4.453 4.640 0.000 0.000 0.190 366 D C 2.015 178.326 176.300 0.020 0.000 1.001 366 D CA 2.777 56.790 54.000 0.022 0.000 0.841 366 D CB -0.190 40.620 40.800 0.016 0.000 0.949 366 D HN 0.628 nan 8.370 nan 0.000 0.446 367 S N -0.050 115.663 115.700 0.023 0.000 2.359 367 S HA -0.167 4.303 4.470 0.000 0.000 0.224 367 S C 2.358 176.971 174.600 0.021 0.000 1.035 367 S CA 1.044 59.255 58.200 0.019 0.000 1.018 367 S CB -0.875 62.338 63.200 0.022 0.000 0.876 367 S HN 0.419 nan 8.310 nan 0.000 0.448 368 L N 0.777 122.024 121.223 0.039 0.000 2.056 368 L HA -0.043 4.297 4.340 0.000 0.000 0.207 368 L C 2.589 179.481 176.870 0.038 0.000 1.078 368 L CA 1.655 56.526 54.840 0.053 0.000 0.749 368 L CB -0.497 41.621 42.059 0.098 0.000 0.901 368 L HN 0.316 nan 8.230 nan 0.000 0.433 369 K N -0.144 120.281 120.400 0.041 0.000 2.015 369 K HA -0.265 4.055 4.320 0.000 0.000 0.216 369 K C 2.245 178.832 176.600 -0.022 0.000 1.052 369 K CA 2.138 58.436 56.287 0.020 0.000 0.937 369 K CB -0.387 32.122 32.500 0.014 0.000 0.719 369 K HN 0.215 nan 8.250 nan 0.000 0.446 370 R N 1.440 121.927 120.500 -0.021 0.000 2.096 370 R HA -0.221 4.119 4.340 0.000 0.000 0.240 370 R C 1.794 178.069 176.300 -0.042 0.000 1.139 370 R CA 1.910 57.989 56.100 -0.035 0.000 0.952 370 R CB -0.537 29.749 30.300 -0.022 0.000 0.854 370 R HN 0.309 nan 8.270 nan 0.000 0.436 371 E N 0.941 121.122 120.200 -0.032 0.000 2.033 371 E HA -0.205 4.145 4.350 0.000 0.000 0.199 371 E C 2.107 178.663 176.600 -0.075 0.000 1.011 371 E CA 2.074 58.450 56.400 -0.040 0.000 0.815 371 E CB -0.306 29.381 29.700 -0.022 0.000 0.755 371 E HN 0.662 nan 8.360 nan 0.000 0.451 372 I N -1.329 119.177 120.570 -0.107 0.000 2.830 372 I HA -0.143 4.027 4.170 0.000 0.000 0.263 372 I C 1.971 178.030 176.117 -0.096 0.000 1.230 372 I CA 0.491 61.678 61.300 -0.188 0.000 1.480 372 I CB -0.135 37.639 38.000 -0.378 0.000 1.095 372 I HN -0.019 nan 8.210 nan 0.000 0.455 373 I N 2.210 122.732 120.570 -0.079 0.000 2.163 373 I HA -0.204 3.966 4.170 0.000 0.000 0.240 373 I C 2.574 178.657 176.117 -0.057 0.000 1.081 373 I CA 1.709 62.955 61.300 -0.090 0.000 1.353 373 I CB -1.086 36.833 38.000 -0.135 0.000 1.054 373 I HN 0.394 nan 8.210 nan 0.000 0.407 374 E N 1.232 121.398 120.200 -0.057 0.000 2.047 374 E HA -0.203 4.147 4.350 0.000 0.000 0.191 374 E C 1.431 178.006 176.600 -0.041 0.000 0.987 374 E CA 1.296 57.669 56.400 -0.043 0.000 0.799 374 E CB -0.368 29.309 29.700 -0.038 0.000 0.752 374 E HN 0.530 nan 8.360 nan 0.000 0.449 375 N N 0.396 119.063 118.700 -0.055 0.000 2.567 375 N HA -0.033 4.707 4.740 0.000 0.000 0.195 375 N C 1.130 176.600 175.510 -0.066 0.000 1.242 375 N CA 1.028 54.044 53.050 -0.057 0.000 0.884 375 N CB 0.208 38.657 38.487 -0.063 0.000 1.007 375 N HN 0.275 nan 8.380 nan 0.000 0.450 376 G N 0.533 109.300 108.800 -0.055 0.000 2.245 376 G HA2 -0.415 3.545 3.960 0.000 0.000 0.264 376 G HA3 -0.415 3.545 3.960 0.000 0.000 0.264 376 G C 1.056 175.899 174.900 -0.096 0.000 0.985 376 G CA 0.684 45.759 45.100 -0.041 0.000 0.625 376 G HN 0.492 nan 8.290 nan 0.000 0.536 377 K N -0.690 119.585 120.400 -0.209 0.000 2.209 377 K HA -0.002 4.318 4.320 0.000 0.000 0.204 377 K C 2.074 178.332 176.600 -0.570 0.000 1.048 377 K CA 1.381 57.394 56.287 -0.458 0.000 0.940 377 K CB -0.203 31.893 32.500 -0.673 0.000 0.729 377 K HN 0.511 nan 8.250 nan 0.000 0.451 378 F N 2.962 122.665 119.950 -0.411 0.000 2.046 378 F HA -0.232 4.296 4.527 0.000 0.000 0.297 378 F C 1.769 177.580 175.800 0.018 0.000 1.123 378 F CA 1.678 59.565 58.000 -0.188 0.000 1.199 378 F CB -0.321 38.623 39.000 -0.093 0.000 0.972 378 F HN 0.000 nan 8.300 nan 0.000 0.474 379 D N -0.162 120.167 120.400 -0.119 0.000 2.265 379 D HA -0.223 4.417 4.640 0.000 0.000 0.208 379 D C 2.090 178.346 176.300 -0.073 0.000 0.977 379 D CA 1.316 55.217 54.000 -0.166 0.000 0.871 379 D CB -0.261 40.547 40.800 0.013 0.000 0.925 379 D HN 0.564 nan 8.370 nan 0.000 0.485 380 Q N -0.498 119.273 119.800 -0.048 0.000 2.033 380 Q HA -0.121 4.219 4.340 0.000 0.000 0.196 380 Q C 2.011 178.120 176.000 0.181 0.000 0.970 380 Q CA 0.753 56.587 55.803 0.052 0.000 0.828 380 Q CB 0.041 28.792 28.738 0.022 0.000 0.895 380 Q HN 0.196 nan 8.270 nan 0.000 0.440 381 W N 0.167 121.448 121.300 -0.032 0.000 2.358 381 W HA -0.156 4.504 4.660 0.000 0.000 0.303 381 W C 2.069 178.538 176.519 -0.083 0.000 1.208 381 W CA 0.565 57.888 57.345 -0.037 0.000 1.274 381 W CB -1.147 28.298 29.460 -0.025 0.000 1.138 381 W HN 0.262 nan 8.180 nan 0.000 0.515 382 F N 1.649 121.550 119.950 -0.081 0.000 2.075 382 F HA -0.258 4.269 4.527 0.000 0.000 0.297 382 F C 2.104 177.887 175.800 -0.028 0.000 1.113 382 F CA 2.270 60.168 58.000 -0.170 0.000 1.218 382 F CB -0.394 38.311 39.000 -0.492 0.000 0.984 382 F HN -0.304 nan 8.300 nan 0.000 0.472 383 D N 0.504 121.126 120.400 0.371 0.000 2.103 383 D HA -0.208 4.433 4.640 0.000 0.000 0.190 383 D C 2.213 178.574 176.300 0.101 0.000 0.997 383 D CA 1.452 55.609 54.000 0.262 0.000 0.833 383 D CB -0.625 40.290 40.800 0.192 0.000 0.961 383 D HN 0.314 nan 8.370 nan 0.000 0.447 384 E N 0.209 120.465 120.200 0.095 0.000 2.086 384 E HA -0.215 4.136 4.350 0.000 0.000 0.205 384 E C 2.201 178.789 176.600 -0.019 0.000 1.027 384 E CA 0.842 57.285 56.400 0.071 0.000 0.830 384 E CB -0.474 29.303 29.700 0.128 0.000 0.751 384 E HN 0.238 nan 8.360 nan 0.000 0.456 385 L N -0.712 120.397 121.223 -0.190 0.000 2.049 385 L HA -0.052 4.288 4.340 0.000 0.000 0.203 385 L C 2.158 178.823 176.870 -0.342 0.000 1.074 385 L CA 1.673 56.213 54.840 -0.500 0.000 0.749 385 L CB -0.505 40.981 42.059 -0.955 0.000 0.907 385 L HN -0.028 nan 8.230 nan 0.000 0.439 386 F N 0.110 119.889 119.950 -0.285 0.000 2.530 386 F HA 0.334 4.861 4.527 0.000 0.000 0.292 386 F C 2.235 177.969 175.800 -0.110 0.000 1.109 386 F CA 0.284 58.114 58.000 -0.283 0.000 1.450 386 F CB -1.100 37.449 39.000 -0.751 0.000 1.114 386 F HN 0.165 nan 8.300 nan 0.000 0.560 387 G N -0.098 108.775 108.800 0.121 0.000 3.318 387 G HA2 -0.120 3.841 3.960 0.000 0.000 0.230 387 G HA3 -0.120 3.841 3.960 0.000 0.000 0.230 387 G C 0.760 175.718 174.900 0.097 0.000 1.317 387 G CA 0.041 45.220 45.100 0.132 0.000 1.197 387 G HN 0.329 nan 8.290 nan 0.000 0.514 388 N N 0.459 119.214 118.700 0.092 0.000 2.365 388 N HA 0.036 4.776 4.740 0.000 0.000 0.257 388 N C -0.223 175.321 175.510 0.056 0.000 1.287 388 N CA -0.301 52.787 53.050 0.064 0.000 0.882 388 N CB 0.466 38.981 38.487 0.047 0.000 1.250 388 N HN 0.112 nan 8.380 nan 0.000 0.507 389 D N 0.729 121.166 120.400 0.062 0.000 2.730 389 D HA -0.199 4.441 4.640 0.000 0.000 0.227 389 D C 0.927 177.278 176.300 0.086 0.000 1.196 389 D CA 1.063 55.093 54.000 0.050 0.000 0.620 389 D CB -0.625 40.245 40.800 0.117 0.000 1.012 389 D HN 0.334 nan 8.370 nan 0.000 0.411 390 T N -1.789 112.750 114.554 -0.025 0.000 2.978 390 T HA 0.216 4.566 4.350 0.000 0.000 0.248 390 T C 0.467 174.982 174.700 -0.308 0.000 1.018 390 T CA -0.147 61.879 62.100 -0.124 0.000 1.026 390 T CB 0.016 68.748 68.868 -0.227 0.000 1.032 390 T HN 0.104 nan 8.240 nan 0.000 0.485 391 F N 2.801 122.687 119.950 -0.106 0.000 2.404 391 F HA 0.581 5.108 4.527 0.000 0.000 0.339 391 F C 0.549 176.028 175.800 -0.535 0.000 1.105 391 F CA -0.792 57.145 58.000 -0.105 0.000 1.087 391 F CB 1.011 40.042 39.000 0.052 0.000 1.143 391 F HN 0.174 nan 8.300 nan 0.000 0.491 392 H N 3.806 122.975 119.070 0.164 0.000 2.954 392 H HA 0.522 5.078 4.556 0.000 0.000 0.361 392 H C -1.464 173.937 175.328 0.122 0.000 1.122 392 H CA -0.882 55.224 56.048 0.097 0.000 1.217 392 H CB 2.152 31.959 29.762 0.076 0.000 1.776 392 H HN 0.398 nan 8.280 nan 0.000 0.533 393 L N 2.266 123.607 121.223 0.196 0.000 2.365 393 L HA 0.226 4.566 4.340 0.000 0.000 0.273 393 L C -0.374 176.622 176.870 0.210 0.000 1.000 393 L CA -0.990 53.964 54.840 0.189 0.000 0.819 393 L CB 1.076 43.211 42.059 0.127 0.000 1.284 393 L HN 0.476 nan 8.230 nan 0.000 0.418 394 Y N 2.318 122.679 120.300 0.102 0.000 2.465 394 Y HA 0.344 4.894 4.550 0.000 0.000 0.331 394 Y C -0.234 175.705 175.900 0.065 0.000 1.102 394 Y CA -0.604 57.544 58.100 0.079 0.000 1.358 394 Y CB 0.524 39.026 38.460 0.069 0.000 1.213 394 Y HN 0.738 nan 8.280 nan 0.000 0.525 395 D N 3.961 124.336 120.400 -0.042 0.000 2.391 395 D HA 0.315 4.955 4.640 0.000 0.000 0.245 395 D C -0.425 175.847 176.300 -0.048 0.000 1.069 395 D CA -0.482 53.556 54.000 0.063 0.000 0.831 395 D CB 2.002 42.815 40.800 0.022 0.000 1.204 395 D HN 0.506 nan 8.370 nan 0.000 0.503 396 S N 3.290 119.124 115.700 0.224 0.000 3.320 396 S HA 0.585 5.055 4.470 0.000 0.000 0.185 396 S C -0.145 174.608 174.600 0.254 0.000 1.028 396 S CA -0.214 58.163 58.200 0.296 0.000 1.641 396 S CB -0.413 63.073 63.200 0.476 0.000 0.630 396 S HN 0.585 nan 8.310 nan 0.000 0.555 402 T N -0.360 114.191 114.554 -0.006 0.000 2.732 402 T HA -0.092 4.258 4.350 0.000 0.000 0.261 402 T C 1.033 175.721 174.700 -0.020 0.000 1.040 402 T CA 2.213 64.303 62.100 -0.017 0.000 1.145 402 T CB -0.367 68.493 68.868 -0.014 0.000 0.866 402 T HN 0.409 nan 8.240 nan 0.000 0.427 403 D N 0.926 121.318 120.400 -0.014 0.000 2.087 403 D HA -0.130 4.510 4.640 0.000 0.000 0.192 403 D C 2.323 178.612 176.300 -0.018 0.000 0.993 403 D CA 1.216 55.206 54.000 -0.018 0.000 0.828 403 D CB -0.504 40.289 40.800 -0.012 0.000 0.968 403 D HN 0.443 nan 8.370 nan 0.000 0.448 404 R N 0.580 121.078 120.500 -0.002 0.000 2.119 404 R HA -0.202 4.139 4.340 0.000 0.000 0.246 404 R C 2.398 178.723 176.300 0.041 0.000 1.146 404 R CA 1.259 57.367 56.100 0.014 0.000 0.962 404 R CB -0.575 29.740 30.300 0.025 0.000 0.863 404 R HN 0.203 nan 8.270 nan 0.000 0.442 405 L N 0.676 121.921 121.223 0.036 0.000 1.988 405 L HA -0.147 4.193 4.340 0.000 0.000 0.207 405 L C 2.261 179.118 176.870 -0.022 0.000 1.071 405 L CA 1.445 56.309 54.840 0.041 0.000 0.744 405 L CB -0.677 41.347 42.059 -0.058 0.000 0.893 405 L HN 0.218 nan 8.230 nan 0.000 0.433 406 L N 0.156 121.330 121.223 -0.082 0.000 2.051 406 L HA -0.252 4.088 4.340 0.000 0.000 0.214 406 L C 2.710 179.445 176.870 -0.226 0.000 1.076 406 L CA 2.198 56.929 54.840 -0.182 0.000 0.758 406 L CB -1.832 40.144 42.059 -0.139 0.000 0.890 406 L HN 0.506 nan 8.230 nan 0.000 0.433 407 A N -0.732 122.022 122.820 -0.109 0.000 1.877 407 A HA -0.210 4.110 4.320 0.000 0.000 0.216 407 A C 2.221 179.787 177.584 -0.030 0.000 1.186 407 A CA 1.523 53.516 52.037 -0.073 0.000 0.620 407 A CB -0.313 18.666 19.000 -0.034 0.000 0.822 407 A HN 0.309 nan 8.150 nan 0.000 0.443 408 K N -0.227 120.188 120.400 0.024 0.000 2.026 408 K HA -0.084 4.236 4.320 0.000 0.000 0.208 408 K C 1.884 178.558 176.600 0.122 0.000 1.048 408 K CA 1.256 57.606 56.287 0.104 0.000 0.929 408 K CB -0.993 31.646 32.500 0.232 0.000 0.713 408 K HN 0.467 nan 8.250 nan 0.000 0.439 409 L N 0.985 122.220 121.223 0.019 0.000 2.079 409 L HA -0.210 4.130 4.340 0.000 0.000 0.210 409 L C 2.504 179.305 176.870 -0.116 0.000 1.081 409 L CA 1.612 56.423 54.840 -0.047 0.000 0.752 409 L CB -0.543 41.382 42.059 -0.224 0.000 0.896 409 L HN 0.172 nan 8.230 nan 0.000 0.433 410 A N -1.082 121.538 122.820 -0.333 0.000 1.898 410 A HA -0.290 4.031 4.320 0.000 0.000 0.216 410 A C 2.214 179.874 177.584 0.126 0.000 1.181 410 A CA 1.658 53.595 52.037 -0.167 0.000 0.620 410 A CB -0.985 17.901 19.000 -0.191 0.000 0.819 410 A HN 0.539 nan 8.150 nan 0.000 0.442 411 Y N 0.464 120.761 120.300 -0.005 0.000 2.352 411 Y HA -0.168 4.382 4.550 0.000 0.000 0.292 411 Y C 2.143 178.056 175.900 0.021 0.000 1.136 411 Y CA 1.707 59.813 58.100 0.011 0.000 1.227 411 Y CB -0.331 38.124 38.460 -0.008 0.000 0.991 411 Y HN 0.288 nan 8.280 nan 0.000 0.545 412 M N -0.322 119.324 119.600 0.076 0.000 2.059 412 M HA -0.206 4.274 4.480 0.000 0.000 0.259 412 M C 2.320 178.562 176.300 -0.096 0.000 1.072 412 M CA 1.948 57.230 55.300 -0.029 0.000 1.117 412 M CB -0.558 32.114 32.600 0.120 0.000 1.320 412 M HN 0.121 nan 8.290 nan 0.000 0.408 413 R N 0.768 121.313 120.500 0.074 0.000 2.094 413 R HA -0.089 4.252 4.340 0.000 0.000 0.239 413 R C 2.042 178.310 176.300 -0.053 0.000 1.137 413 R CA 2.515 58.650 56.100 0.058 0.000 0.943 413 R CB -1.049 29.398 30.300 0.246 0.000 0.850 413 R HN 0.265 nan 8.270 nan 0.000 0.433 414 S N -1.198 114.472 115.700 -0.051 0.000 2.439 414 S HA 0.178 4.648 4.470 0.000 0.000 0.224 414 S C 1.503 175.987 174.600 -0.194 0.000 1.029 414 S CA 0.694 58.848 58.200 -0.077 0.000 0.946 414 S CB 0.156 63.361 63.200 0.009 0.000 0.797 414 S HN 0.646 nan 8.310 nan 0.000 0.504 415 G N 1.790 110.327 108.800 -0.438 0.000 2.557 415 G HA2 0.063 4.023 3.960 0.000 0.000 0.213 415 G HA3 0.063 4.023 3.960 0.000 0.000 0.213 415 G C 1.003 175.592 174.900 -0.519 0.000 1.221 415 G CA 0.168 44.890 45.100 -0.631 0.000 0.832 415 G HN 0.417 nan 8.290 nan 0.000 0.556 416 L N 1.334 122.169 121.223 -0.648 0.000 2.552 416 L HA 0.364 4.704 4.340 0.000 0.000 0.227 416 L C 1.707 178.388 176.870 -0.314 0.000 1.146 416 L CA 0.515 55.096 54.840 -0.432 0.000 0.858 416 L CB -0.899 40.837 42.059 -0.538 0.000 0.969 416 L HN 0.294 nan 8.230 nan 0.000 0.451 417 G N 0.542 109.186 108.800 -0.260 0.000 2.372 417 G HA2 -0.277 3.684 3.960 0.000 0.000 0.297 417 G HA3 -0.277 3.684 3.960 0.000 0.000 0.297 417 G C 0.236 175.045 174.900 -0.152 0.000 1.005 417 G CA 0.173 45.169 45.100 -0.173 0.000 1.173 417 G HN 0.517 nan 8.290 nan 0.000 0.511 418 C N -0.569 118.647 119.300 -0.140 0.000 2.443 418 C HA 0.729 5.189 4.460 0.000 0.000 0.369 418 C C 1.137 176.073 174.990 -0.090 0.000 1.241 418 C CA -0.194 58.767 59.018 -0.096 0.000 2.413 418 C CB 1.572 29.286 27.740 -0.044 0.000 2.451 418 C HN 0.569 nan 8.230 nan 0.000 0.595 419 D N -0.368 119.971 120.400 -0.102 0.000 2.417 419 D HA 0.194 4.834 4.640 0.000 0.000 0.207 419 D C 0.100 176.314 176.300 -0.145 0.000 1.075 419 D CA 0.111 54.027 54.000 -0.140 0.000 0.851 419 D CB -0.072 40.625 40.800 -0.171 0.000 0.976 419 D HN 0.368 nan 8.370 nan 0.000 0.505 420 V N 1.554 121.420 119.914 -0.081 0.000 2.555 420 V HA 0.376 4.496 4.120 0.000 0.000 0.302 420 V C -0.722 175.419 176.094 0.078 0.000 1.038 420 V CA -0.833 61.458 62.300 -0.016 0.000 0.887 420 V CB 2.543 34.397 31.823 0.052 0.000 0.991 420 V HN 0.048 nan 8.190 nan 0.000 0.434 421 I N 5.158 125.793 120.570 0.107 0.000 2.436 421 I HA 0.490 4.660 4.170 0.000 0.000 0.289 421 I C -0.391 175.830 176.117 0.174 0.000 1.010 421 I CA -0.359 61.037 61.300 0.160 0.000 1.098 421 I CB 1.973 40.098 38.000 0.208 0.000 1.266 421 I HN 0.452 nan 8.210 nan 0.000 0.434 422 I N 6.719 127.395 120.570 0.176 0.000 2.339 422 I HA 0.236 4.406 4.170 0.000 0.000 0.290 422 I C -0.551 175.637 176.117 0.119 0.000 0.994 422 I CA -0.790 60.606 61.300 0.160 0.000 1.191 422 I CB 1.897 39.990 38.000 0.154 0.000 1.343 422 I HN 0.268 nan 8.210 nan 0.000 0.458 423 L N 7.158 128.442 121.223 0.102 0.000 2.313 423 L HA 0.380 4.721 4.340 0.000 0.000 0.273 423 L C -0.288 176.613 176.870 0.051 0.000 1.028 423 L CA -0.090 54.785 54.840 0.057 0.000 0.871 423 L CB 0.719 42.807 42.059 0.050 0.000 1.242 423 L HN 0.416 nan 8.230 nan 0.000 0.434 424 D N 4.566 124.993 120.400 0.045 0.000 2.402 424 D HA 0.188 4.828 4.640 0.000 0.000 0.235 424 D C -0.742 175.616 176.300 0.096 0.000 1.226 424 D CA 0.346 54.384 54.000 0.064 0.000 0.918 424 D CB -0.116 40.722 40.800 0.064 0.000 1.043 424 D HN 0.623 nan 8.370 nan 0.000 0.506 425 H N 3.932 122.939 119.070 -0.104 0.000 3.768 425 H HA -0.149 4.407 4.556 0.000 0.000 0.398 425 H C 0.474 175.709 175.328 -0.154 0.000 1.237 425 H CA -0.384 55.545 56.048 -0.198 0.000 1.411 425 H CB -1.247 28.342 29.762 -0.288 0.000 1.400 425 H HN 0.432 nan 8.280 nan 0.000 0.436 426 I N 2.081 122.710 120.570 0.099 0.000 2.264 426 I HA -0.249 3.921 4.170 0.000 0.000 0.248 426 I C 1.751 177.834 176.117 -0.058 0.000 1.111 426 I CA 1.998 63.304 61.300 0.011 0.000 1.382 426 I CB -0.483 37.540 38.000 0.038 0.000 1.060 426 I HN 0.590 nan 8.210 nan 0.000 0.418 427 S N 1.211 116.873 115.700 -0.064 0.000 2.389 427 S HA -0.189 4.281 4.470 0.000 0.000 0.231 427 S C 1.026 175.499 174.600 -0.211 0.000 1.052 427 S CA 0.878 58.997 58.200 -0.136 0.000 1.053 427 S CB -0.653 62.474 63.200 -0.122 0.000 0.886 427 S HN 0.373 nan 8.310 nan 0.000 0.456 428 I N 3.215 123.586 120.570 -0.332 0.000 2.471 428 I HA 0.015 4.185 4.170 0.000 0.000 0.294 428 I C 1.260 177.297 176.117 -0.133 0.000 1.123 428 I CA -0.300 60.866 61.300 -0.223 0.000 1.336 428 I CB 0.021 37.875 38.000 -0.243 0.000 1.430 428 I HN 0.012 nan 8.210 nan 0.000 0.533 429 V N 4.743 124.603 119.914 -0.090 0.000 2.265 429 V HA 0.058 4.178 4.120 0.000 0.000 0.224 429 V C 0.969 177.032 176.094 -0.051 0.000 1.023 429 V CA 0.049 62.314 62.300 -0.057 0.000 1.011 429 V CB -0.706 31.093 31.823 -0.038 0.000 0.651 429 V HN 0.478 nan 8.190 nan 0.000 0.466 430 V N 0.347 120.242 119.914 -0.033 0.000 3.478 430 V HA 0.002 4.122 4.120 0.000 0.000 0.490 430 V C -0.015 176.085 176.094 0.010 0.000 0.682 430 V CA 0.886 63.179 62.300 -0.011 0.000 2.029 430 V CB -1.517 30.298 31.823 -0.012 0.000 2.466 430 V HN 1.705 nan 8.190 nan 0.000 0.504 431 S N 2.520 118.228 115.700 0.014 0.000 2.972 431 S HA 0.393 4.864 4.470 0.000 0.000 0.824 431 S C 0.031 174.638 174.600 0.012 0.000 0.724 431 S CA 0.252 58.465 58.200 0.020 0.000 1.535 431 S CB -0.784 62.439 63.200 0.038 0.000 1.078 431 S HN 2.706 nan 8.310 nan 0.000 0.653 432 A N 3.052 125.877 122.820 0.009 0.000 2.029 432 A HA 0.397 4.717 4.320 0.000 0.000 0.230 432 A C -0.084 177.502 177.584 0.004 0.000 2.841 432 A CA 0.132 52.172 52.037 0.005 0.000 2.008 432 A CB -0.639 18.362 19.000 0.002 0.000 0.283 432 A HN 1.288 nan 8.150 nan 0.000 0.875 433 S N 0.800 116.503 115.700 0.006 0.000 2.503 433 S HA 0.483 4.953 4.470 0.000 0.000 0.317 433 S C 1.067 175.669 174.600 0.003 0.000 1.162 433 S CA 0.575 58.778 58.200 0.004 0.000 1.124 433 S CB 0.534 63.737 63.200 0.006 0.000 1.207 433 S HN 1.644 nan 8.310 nan 0.000 0.538 434 G N 2.305 111.106 108.800 0.002 0.000 4.417 434 G HA2 0.255 4.215 3.960 0.000 0.000 0.221 434 G HA3 0.255 4.215 3.960 0.000 0.000 0.221 434 G C -0.612 174.289 174.900 0.001 0.000 1.003 434 G CA -0.700 44.401 45.100 0.002 0.000 0.832 434 G HN 0.579 nan 8.290 nan 0.000 0.356 435 E N 0.635 120.835 120.200 0.001 0.000 2.238 435 E HA 0.776 5.126 4.350 0.000 0.000 0.267 435 E C 0.165 176.765 176.600 0.000 0.000 0.887 435 E CA -0.718 55.682 56.400 0.001 0.000 0.769 435 E CB 1.678 31.379 29.700 0.000 0.000 1.187 435 E HN -0.064 nan 8.360 nan 0.000 0.416 436 S N 1.139 116.839 115.700 0.001 0.000 2.484 436 S HA 0.042 4.513 4.470 0.000 0.000 0.256 436 S C 0.030 174.630 174.600 0.001 0.000 1.223 436 S CA -0.599 57.602 58.200 0.001 0.000 1.002 436 S CB -0.047 63.154 63.200 0.002 0.000 1.043 436 S HN 0.692 nan 8.310 nan 0.000 0.517 437 D N 1.786 122.187 120.400 0.002 0.000 3.450 437 D HA -0.107 4.533 4.640 0.000 0.000 0.202 437 D C 1.062 177.363 176.300 0.001 0.000 1.070 437 D CA 0.517 54.519 54.000 0.002 0.000 0.743 437 D CB 0.299 41.102 40.800 0.004 0.000 1.157 437 D HN 0.419 nan 8.370 nan 0.000 0.557 438 E N 3.269 123.468 120.200 -0.001 0.000 2.209 438 E HA -0.222 4.128 4.350 0.000 0.000 0.196 438 E C 1.874 178.476 176.600 0.003 0.000 0.993 438 E CA 0.555 56.953 56.400 -0.002 0.000 0.819 438 E CB 0.164 29.860 29.700 -0.006 0.000 0.745 438 E HN 0.459 nan 8.360 nan 0.000 0.477 439 R N 0.849 121.353 120.500 0.005 0.000 2.115 439 R HA -0.199 4.141 4.340 0.000 0.000 0.239 439 R C 2.497 178.802 176.300 0.008 0.000 1.133 439 R CA 1.805 57.910 56.100 0.008 0.000 0.935 439 R CB -0.133 30.172 30.300 0.008 0.000 0.853 439 R HN -0.035 nan 8.270 nan 0.000 0.433 440 K N 0.389 120.793 120.400 0.007 0.000 1.991 440 K HA -0.127 4.193 4.320 0.000 0.000 0.207 440 K C 2.024 178.628 176.600 0.007 0.000 1.045 440 K CA 1.300 57.591 56.287 0.007 0.000 0.937 440 K CB -0.288 32.216 32.500 0.006 0.000 0.720 440 K HN 0.134 nan 8.250 nan 0.000 0.438 441 M N 1.824 121.426 119.600 0.004 0.000 2.108 441 M HA -0.170 4.311 4.480 0.000 0.000 0.261 441 M C 2.194 178.495 176.300 0.003 0.000 1.066 441 M CA 1.059 56.360 55.300 0.002 0.000 1.107 441 M CB -0.673 31.925 32.600 -0.002 0.000 1.356 441 M HN 0.272 nan 8.290 nan 0.000 0.406 442 I N 0.614 121.185 120.570 0.003 0.000 2.185 442 I HA -0.383 3.787 4.170 0.000 0.000 0.246 442 I C 1.336 177.460 176.117 0.012 0.000 1.088 442 I CA 2.199 63.502 61.300 0.006 0.000 1.347 442 I CB -0.613 37.392 38.000 0.009 0.000 1.041 442 I HN 0.256 nan 8.210 nan 0.000 0.415 443 D N 0.814 121.222 120.400 0.013 0.000 2.078 443 D HA -0.212 4.428 4.640 0.000 0.000 0.193 443 D C 2.034 178.344 176.300 0.017 0.000 0.990 443 D CA 1.255 55.265 54.000 0.017 0.000 0.827 443 D CB -0.650 40.160 40.800 0.015 0.000 0.975 443 D HN 0.375 nan 8.370 nan 0.000 0.451 444 N N 0.675 119.383 118.700 0.013 0.000 2.049 444 N HA -0.189 4.551 4.740 0.000 0.000 0.198 444 N C 1.926 177.445 175.510 0.015 0.000 1.030 444 N CA 1.148 54.206 53.050 0.013 0.000 0.870 444 N CB -0.425 38.067 38.487 0.008 0.000 1.045 444 N HN 0.186 nan 8.380 nan 0.000 0.434 445 L N 0.769 121.999 121.223 0.011 0.000 1.989 445 L HA -0.116 4.225 4.340 0.000 0.000 0.211 445 L C 2.410 179.295 176.870 0.026 0.000 1.071 445 L CA 1.756 56.603 54.840 0.012 0.000 0.749 445 L CB -1.184 40.876 42.059 0.002 0.000 0.890 445 L HN 0.133 nan 8.230 nan 0.000 0.431 446 M N 0.177 119.793 119.600 0.027 0.000 2.124 446 M HA -0.270 4.210 4.480 0.000 0.000 0.253 446 M C 2.396 178.723 176.300 0.045 0.000 1.077 446 M CA 2.690 58.013 55.300 0.037 0.000 1.085 446 M CB -1.492 31.128 32.600 0.032 0.000 1.320 446 M HN 0.740 nan 8.290 nan 0.000 0.404 447 T N -2.185 112.392 114.554 0.038 0.000 2.701 447 T HA -0.148 4.202 4.350 0.000 0.000 0.263 447 T C 1.826 176.558 174.700 0.055 0.000 1.040 447 T CA 1.482 63.607 62.100 0.042 0.000 1.147 447 T CB -0.515 68.372 68.868 0.032 0.000 0.865 447 T HN 0.431 nan 8.240 nan 0.000 0.426 448 K N 1.232 121.661 120.400 0.049 0.000 2.127 448 K HA -0.073 4.247 4.320 0.000 0.000 0.208 448 K C 2.380 179.045 176.600 0.108 0.000 1.047 448 K CA 1.376 57.698 56.287 0.060 0.000 0.927 448 K CB -0.677 31.842 32.500 0.031 0.000 0.716 448 K HN 0.402 nan 8.250 nan 0.000 0.450 449 L N 0.904 122.190 121.223 0.106 0.000 1.988 449 L HA -0.182 4.158 4.340 0.000 0.000 0.207 449 L C 2.588 179.557 176.870 0.165 0.000 1.071 449 L CA 1.255 56.195 54.840 0.166 0.000 0.744 449 L CB -0.551 41.580 42.059 0.120 0.000 0.893 449 L HN 0.100 nan 8.230 nan 0.000 0.433 450 K N 0.719 121.178 120.400 0.097 0.000 2.160 450 K HA -0.134 4.186 4.320 0.000 0.000 0.206 450 K C 1.762 178.395 176.600 0.056 0.000 1.047 450 K CA 1.478 57.803 56.287 0.063 0.000 0.930 450 K CB -0.897 31.632 32.500 0.048 0.000 0.720 450 K HN 0.326 nan 8.250 nan 0.000 0.450 451 G N 0.212 109.062 108.800 0.082 0.000 2.575 451 G HA2 -0.274 3.686 3.960 0.000 0.000 0.215 451 G HA3 -0.274 3.686 3.960 0.000 0.000 0.215 451 G C 1.357 176.325 174.900 0.113 0.000 1.262 451 G CA 0.734 45.884 45.100 0.083 0.000 0.807 451 G HN 0.339 nan 8.290 nan 0.000 0.567 452 F N 2.714 122.668 119.950 0.006 0.000 2.064 452 F HA -0.331 4.196 4.527 0.000 0.000 0.293 452 F C 2.750 178.548 175.800 -0.003 0.000 1.086 452 F CA 1.804 59.806 58.000 0.005 0.000 1.242 452 F CB -0.947 38.060 39.000 0.011 0.000 0.970 452 F HN 0.270 nan 8.300 nan 0.000 0.494 453 A N -0.335 122.374 122.820 -0.186 0.000 1.829 453 A HA -0.265 4.055 4.320 0.000 0.000 0.216 453 A C 2.256 179.715 177.584 -0.209 0.000 1.207 453 A CA 2.313 54.185 52.037 -0.275 0.000 0.622 453 A CB -1.071 17.866 19.000 -0.105 0.000 0.846 453 A HN 0.390 nan 8.150 nan 0.000 0.447 454 K N 0.058 120.398 120.400 -0.100 0.000 2.057 454 K HA -0.112 4.209 4.320 0.000 0.000 0.207 454 K C 2.421 178.978 176.600 -0.070 0.000 1.049 454 K CA 1.586 57.830 56.287 -0.071 0.000 0.931 454 K CB -0.350 32.134 32.500 -0.026 0.000 0.714 454 K HN 0.594 nan 8.250 nan 0.000 0.440 455 S N -0.768 114.902 115.700 -0.049 0.000 2.419 455 S HA -0.156 4.315 4.470 0.000 0.000 0.235 455 S C 1.706 176.270 174.600 -0.061 0.000 1.019 455 S CA 1.912 60.095 58.200 -0.029 0.000 0.982 455 S CB -0.408 62.806 63.200 0.023 0.000 0.789 455 S HN 0.488 nan 8.310 nan 0.000 0.490 456 T N -4.886 109.585 114.554 -0.138 0.000 3.058 456 T HA 0.512 4.862 4.350 0.000 0.000 0.278 456 T C 1.451 176.033 174.700 -0.197 0.000 0.974 456 T CA 0.812 62.816 62.100 -0.159 0.000 0.893 456 T CB 0.054 68.810 68.868 -0.187 0.000 1.138 456 T HN 1.238 nan 8.240 nan 0.000 0.529 457 G N 1.214 109.888 108.800 -0.210 0.000 2.184 457 G HA2 -0.251 3.710 3.960 0.000 0.000 0.264 457 G HA3 -0.251 3.710 3.960 0.000 0.000 0.264 457 G C 0.287 175.053 174.900 -0.225 0.000 0.975 457 G CA 0.211 45.195 45.100 -0.192 0.000 0.642 457 G HN 1.075 nan 8.290 nan 0.000 0.536 458 V N 0.710 120.448 119.914 -0.292 0.000 2.872 458 V HA 0.422 4.542 4.120 0.000 0.000 0.307 458 V C 1.091 177.035 176.094 -0.250 0.000 1.072 458 V CA 0.066 62.194 62.300 -0.286 0.000 1.148 458 V CB 1.427 33.018 31.823 -0.386 0.000 0.954 458 V HN 0.533 nan 8.190 nan 0.000 0.490 459 V N 7.813 127.603 119.914 -0.207 0.000 2.427 459 V HA 0.230 4.350 4.120 0.000 0.000 0.268 459 V C 0.103 176.150 176.094 -0.077 0.000 1.046 459 V CA -0.168 62.030 62.300 -0.170 0.000 0.970 459 V CB 0.927 32.598 31.823 -0.252 0.000 1.001 459 V HN 0.666 nan 8.190 nan 0.000 0.476 460 L N 7.367 128.570 121.223 -0.033 0.000 2.301 460 L HA 0.468 4.809 4.340 0.000 0.000 0.278 460 L C -0.154 176.783 176.870 0.110 0.000 1.022 460 L CA 0.078 54.949 54.840 0.052 0.000 0.854 460 L CB 1.371 43.462 42.059 0.054 0.000 1.226 460 L HN 0.516 nan 8.230 nan 0.000 0.429 461 V N 4.563 124.579 119.914 0.170 0.000 2.530 461 V HA 0.437 4.557 4.120 0.000 0.000 0.282 461 V C 0.066 176.257 176.094 0.161 0.000 1.048 461 V CA -0.604 61.824 62.300 0.213 0.000 0.997 461 V CB 1.254 33.255 31.823 0.296 0.000 0.987 461 V HN 0.398 nan 8.190 nan 0.000 0.477 462 V N 5.673 125.671 119.914 0.139 0.000 2.525 462 V HA 0.421 4.541 4.120 0.000 0.000 0.299 462 V C -0.159 175.989 176.094 0.090 0.000 1.034 462 V CA -0.438 61.925 62.300 0.104 0.000 0.863 462 V CB 1.901 33.778 31.823 0.089 0.000 0.999 462 V HN 0.671 nan 8.190 nan 0.000 0.423 463 I N 3.714 124.328 120.570 0.072 0.000 2.532 463 I HA 0.472 4.642 4.170 0.000 0.000 0.292 463 I C 0.018 176.141 176.117 0.010 0.000 1.014 463 I CA 0.188 61.512 61.300 0.040 0.000 1.340 463 I CB 1.472 39.481 38.000 0.014 0.000 1.422 463 I HN 0.819 nan 8.210 nan 0.000 0.528 464 C N 6.523 125.820 119.300 -0.005 0.000 3.046 464 C HA 0.428 4.888 4.460 0.000 0.000 0.388 464 C C -0.608 174.427 174.990 0.076 0.000 1.041 464 C CA -0.529 58.493 59.018 0.007 0.000 1.241 464 C CB 0.745 28.512 27.740 0.045 0.000 1.638 464 C HN 0.902 nan 8.230 nan 0.000 0.539 465 H N 3.204 122.208 119.070 -0.110 0.000 2.496 465 H HA 0.542 5.098 4.556 0.000 0.000 0.342 465 H C -0.326 174.953 175.328 -0.081 0.000 1.170 465 H CA -0.723 55.236 56.048 -0.148 0.000 1.274 465 H CB 1.261 30.927 29.762 -0.161 0.000 1.538 465 H HN 0.541 nan 8.280 nan 0.000 0.542 466 L N 2.765 123.964 121.223 -0.039 0.000 2.289 466 L HA 0.202 4.542 4.340 0.000 0.000 0.285 466 L C 0.043 176.869 176.870 -0.072 0.000 1.049 466 L CA -0.959 53.836 54.840 -0.075 0.000 0.804 466 L CB 1.233 43.189 42.059 -0.171 0.000 1.195 466 L HN 0.585 nan 8.230 nan 0.000 0.428 467 K N 2.289 122.693 120.400 0.007 0.000 2.402 467 K HA 0.050 4.371 4.320 0.000 0.000 0.265 467 K C -0.306 176.327 176.600 0.055 0.000 0.978 467 K CA 0.019 56.321 56.287 0.024 0.000 0.913 467 K CB 0.287 32.811 32.500 0.039 0.000 0.954 467 K HN 0.438 nan 8.250 nan 0.000 0.511 468 N N 1.630 120.367 118.700 0.063 0.000 2.446 468 N HA 0.125 4.865 4.740 0.000 0.000 0.265 468 N C -1.826 173.741 175.510 0.095 0.000 0.975 468 N CA -1.512 51.610 53.050 0.120 0.000 0.928 468 N CB 1.377 39.911 38.487 0.079 0.000 1.160 468 N HN 0.483 nan 8.380 nan 0.000 0.495 469 P HA -0.236 nan 4.420 nan 0.000 0.221 469 P C -0.034 177.278 177.300 0.021 0.000 1.107 469 P CA 1.642 64.763 63.100 0.035 0.000 0.986 469 P CB 0.264 31.956 31.700 -0.014 0.000 0.774 470 D N -5.055 115.355 120.400 0.016 0.000 2.603 470 D HA -0.133 4.507 4.640 0.000 0.000 0.180 470 D C 0.077 176.376 176.300 -0.001 0.000 0.972 470 D CA 1.537 55.542 54.000 0.008 0.000 1.022 470 D CB -1.078 39.728 40.800 0.009 0.000 1.079 470 D HN 0.164 nan 8.370 nan 0.000 0.455 471 K N 0.408 120.803 120.400 -0.009 0.000 2.334 471 K HA 0.576 4.896 4.320 0.000 0.000 0.265 471 K C 1.229 177.812 176.600 -0.027 0.000 1.039 471 K CA 0.331 56.607 56.287 -0.018 0.000 0.920 471 K CB 0.517 33.003 32.500 -0.022 0.000 1.160 471 K HN 0.141 nan 8.250 nan 0.000 0.451 472 G N 4.975 113.762 108.800 -0.021 0.000 3.089 472 G HA2 -0.438 3.522 3.960 0.000 0.000 0.369 472 G HA3 -0.438 3.522 3.960 0.000 0.000 0.369 472 G C -0.197 174.686 174.900 -0.028 0.000 1.391 472 G CA 1.498 46.585 45.100 -0.022 0.000 1.324 472 G HN 0.699 nan 8.290 nan 0.000 0.748 473 K N 1.293 121.667 120.400 -0.043 0.000 2.234 473 K HA 0.765 5.085 4.320 0.000 0.000 0.282 473 K C 0.542 177.094 176.600 -0.081 0.000 1.039 473 K CA 0.023 56.278 56.287 -0.053 0.000 0.928 473 K CB 1.665 34.132 32.500 -0.056 0.000 1.039 473 K HN 0.790 nan 8.250 nan 0.000 0.470 474 A N 2.924 125.708 122.820 -0.060 0.000 2.645 474 A HA 0.160 4.480 4.320 0.000 0.000 0.245 474 A C 0.565 178.072 177.584 -0.129 0.000 1.758 474 A CA -0.012 51.994 52.037 -0.051 0.000 0.850 474 A CB -0.382 18.627 19.000 0.014 0.000 1.656 474 A HN 0.981 nan 8.150 nan 0.000 0.641 475 H N -0.777 118.265 119.070 -0.047 0.000 2.486 475 H HA 0.044 4.600 4.556 0.000 0.000 0.287 475 H C 1.614 176.903 175.328 -0.066 0.000 1.010 475 H CA 1.157 57.168 56.048 -0.062 0.000 1.324 475 H CB 0.336 30.053 29.762 -0.075 0.000 1.446 475 H HN 0.663 nan 8.280 nan 0.000 0.537 476 E N 0.580 120.811 120.200 0.051 0.000 2.481 476 E HA -0.102 4.248 4.350 0.000 0.000 0.195 476 E C 0.821 177.413 176.600 -0.014 0.000 1.047 476 E CA 0.452 56.854 56.400 0.004 0.000 0.867 476 E CB 0.067 29.766 29.700 -0.002 0.000 0.858 476 E HN 0.510 nan 8.360 nan 0.000 0.513 477 E N 0.247 120.432 120.200 -0.024 0.000 2.403 477 E HA 0.149 4.499 4.350 0.000 0.000 0.187 477 E C 0.805 177.374 176.600 -0.051 0.000 1.073 477 E CA 0.396 56.775 56.400 -0.035 0.000 0.888 477 E CB -0.301 29.377 29.700 -0.038 0.000 1.035 477 E HN 0.397 nan 8.360 nan 0.000 0.471 478 G N 1.895 110.661 108.800 -0.057 0.000 2.458 478 G HA2 -0.441 3.519 3.960 0.000 0.000 0.237 478 G HA3 -0.441 3.519 3.960 0.000 0.000 0.237 478 G C 0.514 175.352 174.900 -0.103 0.000 1.113 478 G CA 0.187 45.245 45.100 -0.069 0.000 0.655 478 G HN 0.428 nan 8.290 nan 0.000 0.513 479 R N 2.060 122.485 120.500 -0.125 0.000 3.568 479 R HA -0.053 4.287 4.340 0.000 0.000 0.179 479 R C -2.035 174.165 176.300 -0.166 0.000 0.664 479 R CA 0.697 56.702 56.100 -0.158 0.000 0.918 479 R CB -0.303 29.861 30.300 -0.227 0.000 1.034 479 R HN 0.319 nan 8.270 nan 0.000 0.320 480 P HA -0.020 nan 4.420 nan 0.000 0.271 480 P C -0.674 176.567 177.300 -0.098 0.000 1.233 480 P CA -0.309 62.731 63.100 -0.101 0.000 0.789 480 P CB 0.670 32.325 31.700 -0.076 0.000 0.951 481 V N -0.649 119.222 119.914 -0.072 0.000 2.680 481 V HA 0.781 4.901 4.120 0.000 0.000 0.309 481 V C -0.486 175.587 176.094 -0.036 0.000 1.052 481 V CA -0.437 61.837 62.300 -0.044 0.000 0.908 481 V CB 1.825 33.641 31.823 -0.012 0.000 1.001 481 V HN 0.710 nan 8.190 nan 0.000 0.431 482 S N 4.501 120.188 115.700 -0.022 0.000 2.726 482 S HA 0.656 5.126 4.470 0.000 0.000 0.308 482 S C 0.585 175.181 174.600 -0.006 0.000 1.115 482 S CA -0.576 57.614 58.200 -0.017 0.000 0.965 482 S CB 1.453 64.644 63.200 -0.015 0.000 1.145 482 S HN 0.735 nan 8.310 nan 0.000 0.532 483 I N 1.225 121.793 120.570 -0.003 0.000 2.394 483 I HA -0.063 4.108 4.170 0.000 0.000 0.251 483 I C 2.907 179.029 176.117 0.008 0.000 1.136 483 I CA 1.636 62.938 61.300 0.004 0.000 1.425 483 I CB -1.565 36.437 38.000 0.005 0.000 1.079 483 I HN 0.986 nan 8.210 nan 0.000 0.425 484 T N -0.034 114.523 114.554 0.005 0.000 2.652 484 T HA -0.298 4.053 4.350 0.000 0.000 0.267 484 T C 1.786 176.492 174.700 0.011 0.000 1.039 484 T CA 2.091 64.195 62.100 0.007 0.000 1.153 484 T CB -0.605 68.264 68.868 0.002 0.000 0.863 484 T HN 0.269 nan 8.240 nan 0.000 0.428 485 D N 0.563 120.968 120.400 0.009 0.000 2.362 485 D HA -0.014 4.626 4.640 0.000 0.000 0.215 485 D C 0.729 177.048 176.300 0.032 0.000 0.978 485 D CA 0.197 54.208 54.000 0.019 0.000 0.921 485 D CB -0.500 40.307 40.800 0.012 0.000 0.895 485 D HN 0.377 nan 8.370 nan 0.000 0.494 486 L N 1.006 122.243 121.223 0.023 0.000 2.485 486 L HA 0.029 4.369 4.340 0.000 0.000 0.275 486 L C 1.217 178.104 176.870 0.029 0.000 1.207 486 L CA 0.348 55.203 54.840 0.026 0.000 0.855 486 L CB 0.587 42.658 42.059 0.020 0.000 1.114 486 L HN 0.052 nan 8.230 nan 0.000 0.485 487 R N 1.485 122.004 120.500 0.032 0.000 2.896 487 R HA 0.299 4.639 4.340 0.000 0.000 0.258 487 R C 0.572 176.889 176.300 0.028 0.000 1.240 487 R CA 0.605 56.724 56.100 0.032 0.000 1.109 487 R CB 0.061 30.385 30.300 0.040 0.000 1.081 487 R HN 0.944 nan 8.270 nan 0.000 0.562 488 G N -0.413 108.403 108.800 0.027 0.000 2.641 488 G HA2 -0.278 3.682 3.960 0.000 0.000 0.254 488 G HA3 -0.278 3.682 3.960 0.000 0.000 0.254 488 G C -0.060 174.851 174.900 0.019 0.000 1.315 488 G CA 0.080 45.193 45.100 0.022 0.000 0.907 488 G HN 0.499 nan 8.290 nan 0.000 0.572 489 S N -0.151 115.560 115.700 0.017 0.000 3.009 489 S HA 0.525 4.996 4.470 0.000 0.000 0.254 489 S C 1.187 175.796 174.600 0.015 0.000 1.004 489 S CA 1.207 59.416 58.200 0.015 0.000 1.119 489 S CB 0.286 63.494 63.200 0.013 0.000 1.075 489 S HN 2.411 nan 8.310 nan 0.000 0.618 490 G N 0.835 109.645 108.800 0.017 0.000 2.901 490 G HA2 -0.108 3.852 3.960 0.000 0.000 0.194 490 G HA3 -0.108 3.852 3.960 0.000 0.000 0.194 490 G C 1.075 175.988 174.900 0.020 0.000 1.020 490 G CA 0.262 45.372 45.100 0.018 0.000 0.787 490 G HN 0.462 nan 8.290 nan 0.000 0.477 491 A N 0.808 123.641 122.820 0.021 0.000 1.858 491 A HA 0.264 4.584 4.320 0.000 0.000 0.216 491 A C 2.373 179.974 177.584 0.028 0.000 1.190 491 A CA 2.472 54.523 52.037 0.024 0.000 0.617 491 A CB -0.471 18.544 19.000 0.024 0.000 0.827 491 A HN 0.924 nan 8.150 nan 0.000 0.443 492 L N 0.150 121.390 121.223 0.029 0.000 2.044 492 L HA -0.078 4.262 4.340 0.000 0.000 0.205 492 L C 2.325 179.214 176.870 0.031 0.000 1.075 492 L CA 1.710 56.570 54.840 0.033 0.000 0.747 492 L CB -1.215 40.865 42.059 0.034 0.000 0.903 492 L HN 0.312 nan 8.230 nan 0.000 0.435 493 R N 0.107 120.623 120.500 0.026 0.000 2.276 493 R HA -0.222 4.118 4.340 0.000 0.000 0.243 493 R C 1.865 178.179 176.300 0.025 0.000 1.161 493 R CA 1.497 57.611 56.100 0.023 0.000 1.007 493 R CB -0.522 29.790 30.300 0.020 0.000 0.867 493 R HN 0.611 nan 8.270 nan 0.000 0.472 494 Q N -0.151 119.665 119.800 0.027 0.000 2.558 494 Q HA 0.083 4.423 4.340 0.000 0.000 0.186 494 Q C 1.681 177.701 176.000 0.033 0.000 0.894 494 Q CA -0.379 55.440 55.803 0.028 0.000 0.830 494 Q CB 0.212 28.965 28.738 0.025 0.000 1.107 494 Q HN 0.006 nan 8.270 nan 0.000 0.620 495 L N 1.416 122.659 121.223 0.033 0.000 2.211 495 L HA -0.148 4.192 4.340 0.000 0.000 0.216 495 L C 0.747 177.643 176.870 0.042 0.000 1.092 495 L CA 1.295 56.158 54.840 0.037 0.000 0.767 495 L CB -0.942 41.140 42.059 0.038 0.000 0.894 495 L HN 0.058 nan 8.230 nan 0.000 0.437 496 S N -0.010 115.717 115.700 0.045 0.000 2.564 496 S HA 0.066 4.536 4.470 0.000 0.000 0.278 496 S C 0.846 175.480 174.600 0.057 0.000 1.333 496 S CA -0.662 57.570 58.200 0.053 0.000 1.048 496 S CB 1.107 64.339 63.200 0.054 0.000 0.900 496 S HN 0.202 nan 8.310 nan 0.000 0.505 497 D N 1.640 122.079 120.400 0.065 0.000 2.202 497 D HA 0.044 4.684 4.640 0.000 0.000 0.214 497 D C 0.348 176.703 176.300 0.092 0.000 0.967 497 D CA 1.128 55.174 54.000 0.076 0.000 0.871 497 D CB -0.103 40.740 40.800 0.072 0.000 1.020 497 D HN 0.453 nan 8.370 nan 0.000 0.474 498 T N 1.334 115.952 114.554 0.106 0.000 2.823 498 T HA 0.445 4.795 4.350 0.000 0.000 0.279 498 T C -0.245 174.500 174.700 0.076 0.000 0.998 498 T CA -0.526 61.639 62.100 0.107 0.000 0.994 498 T CB 1.939 70.906 68.868 0.164 0.000 0.960 498 T HN -0.194 nan 8.240 nan 0.000 0.448 499 I N 3.834 124.426 120.570 0.038 0.000 2.359 499 I HA 0.407 4.578 4.170 0.000 0.000 0.284 499 I C -0.184 175.907 176.117 -0.043 0.000 1.018 499 I CA -1.553 59.751 61.300 0.008 0.000 1.173 499 I CB 0.490 38.493 38.000 0.006 0.000 1.326 499 I HN 0.585 nan 8.210 nan 0.000 0.462 500 I N 5.564 126.084 120.570 -0.083 0.000 2.331 500 I HA 0.614 4.784 4.170 0.000 0.000 0.292 500 I C 0.418 176.426 176.117 -0.183 0.000 0.998 500 I CA -0.373 60.819 61.300 -0.180 0.000 1.267 500 I CB 1.402 39.219 38.000 -0.305 0.000 1.386 500 I HN 0.603 nan 8.210 nan 0.000 0.476 501 A N 7.237 129.943 122.820 -0.190 0.000 2.340 501 A HA 0.943 5.263 4.320 0.000 0.000 0.331 501 A C -1.062 176.375 177.584 -0.246 0.000 1.140 501 A CA -0.522 51.408 52.037 -0.178 0.000 0.801 501 A CB 1.082 20.012 19.000 -0.117 0.000 1.234 501 A HN 0.565 nan 8.150 nan 0.000 0.469 502 L N 1.283 122.364 121.223 -0.237 0.000 2.381 502 L HA 0.526 4.866 4.340 0.000 0.000 0.274 502 L C -0.180 176.579 176.870 -0.185 0.000 0.988 502 L CA -0.214 54.469 54.840 -0.262 0.000 0.824 502 L CB 1.687 43.553 42.059 -0.321 0.000 1.263 502 L HN 0.737 nan 8.230 nan 0.000 0.410 503 E N 2.996 123.084 120.200 -0.186 0.000 2.212 503 E HA 0.730 5.080 4.350 0.000 0.000 0.270 503 E C -0.827 175.692 176.600 -0.135 0.000 0.956 503 E CA -1.039 55.278 56.400 -0.138 0.000 0.825 503 E CB 2.921 32.535 29.700 -0.143 0.000 1.167 503 E HN 0.472 nan 8.360 nan 0.000 0.400 504 R N 2.474 122.917 120.500 -0.095 0.000 2.585 504 R HA 0.080 4.420 4.340 0.000 0.000 0.288 504 R C -1.307 174.959 176.300 -0.057 0.000 1.194 504 R CA -0.263 55.787 56.100 -0.082 0.000 1.006 504 R CB 0.895 31.141 30.300 -0.089 0.000 1.229 504 R HN 0.720 nan 8.270 nan 0.000 0.412 505 N N 4.612 123.282 118.700 -0.049 0.000 3.050 505 N HA -0.008 4.732 4.740 0.000 0.000 0.289 505 N C -0.126 175.372 175.510 -0.020 0.000 1.209 505 N CA -0.172 52.858 53.050 -0.033 0.000 1.154 505 N CB 0.733 39.203 38.487 -0.029 0.000 1.444 505 N HN 0.671 nan 8.380 nan 0.000 0.529 506 Q N 0.814 120.600 119.800 -0.023 0.000 2.561 506 Q HA -0.164 4.176 4.340 0.000 0.000 0.217 506 Q C -0.202 175.795 176.000 -0.005 0.000 0.980 506 Q CA 0.718 56.511 55.803 -0.017 0.000 0.927 506 Q CB -0.189 28.532 28.738 -0.029 0.000 0.980 506 Q HN 0.663 nan 8.270 nan 0.000 0.525 507 Q N -0.472 119.325 119.800 -0.005 0.000 2.798 507 Q HA 0.631 4.971 4.340 0.000 0.000 0.250 507 Q C -0.182 175.820 176.000 0.004 0.000 1.006 507 Q CA -0.400 55.404 55.803 0.001 0.000 0.759 507 Q CB 1.357 30.095 28.738 -0.000 0.000 1.201 507 Q HN 0.114 nan 8.270 nan 0.000 0.486 508 G N 0.483 109.289 108.800 0.010 0.000 2.791 508 G HA2 0.110 4.070 3.960 0.000 0.000 0.158 508 G HA3 0.110 4.070 3.960 0.000 0.000 0.158 508 G C -0.589 174.325 174.900 0.024 0.000 1.193 508 G CA -0.303 44.806 45.100 0.015 0.000 1.032 508 G HN 0.196 nan 8.290 nan 0.000 0.557 509 D N 0.039 120.458 120.400 0.032 0.000 2.110 509 D HA 0.089 4.730 4.640 0.000 0.000 0.202 509 D C 0.766 177.097 176.300 0.052 0.000 0.975 509 D CA 1.235 55.262 54.000 0.045 0.000 0.839 509 D CB 0.053 40.889 40.800 0.060 0.000 0.996 509 D HN 0.100 nan 8.370 nan 0.000 0.464 510 M N 0.361 119.992 119.600 0.051 0.000 2.065 510 M HA 0.266 4.746 4.480 0.000 0.000 0.308 510 M C -2.175 174.147 176.300 0.037 0.000 0.939 510 M CA -1.553 53.779 55.300 0.053 0.000 0.890 510 M CB 2.373 35.012 32.600 0.066 0.000 1.383 510 M HN -0.270 nan 8.290 nan 0.000 0.381 511 P HA -0.016 nan 4.420 nan 0.000 0.225 511 P C 0.502 177.826 177.300 0.040 0.000 1.148 511 P CA 1.067 64.184 63.100 0.028 0.000 0.779 511 P CB 0.273 31.991 31.700 0.031 0.000 0.780 512 N N -1.238 117.502 118.700 0.067 0.000 2.236 512 N HA 0.061 4.801 4.740 0.000 0.000 0.196 512 N C 0.231 175.798 175.510 0.094 0.000 1.114 512 N CA -0.084 53.031 53.050 0.108 0.000 0.859 512 N CB 0.028 38.603 38.487 0.148 0.000 0.982 512 N HN 0.150 nan 8.380 nan 0.000 0.493 513 L N 1.572 122.828 121.223 0.055 0.000 2.331 513 L HA 0.325 4.665 4.340 0.000 0.000 0.278 513 L C -0.290 176.575 176.870 -0.008 0.000 1.106 513 L CA -0.376 54.486 54.840 0.038 0.000 0.824 513 L CB 1.070 43.132 42.059 0.005 0.000 1.142 513 L HN -0.164 nan 8.230 nan 0.000 0.443 514 V N 6.761 126.665 119.914 -0.017 0.000 2.709 514 V HA 0.556 4.676 4.120 0.000 0.000 0.308 514 V C -1.124 174.831 176.094 -0.231 0.000 1.062 514 V CA -0.776 61.461 62.300 -0.105 0.000 0.901 514 V CB 1.906 33.680 31.823 -0.083 0.000 1.003 514 V HN 0.868 nan 8.190 nan 0.000 0.425 515 L N 6.231 127.235 121.223 -0.365 0.000 2.360 515 L HA 0.830 5.170 4.340 0.000 0.000 0.271 515 L C -0.891 175.716 176.870 -0.440 0.000 1.057 515 L CA -0.403 54.056 54.840 -0.635 0.000 0.803 515 L CB 1.969 43.666 42.059 -0.604 0.000 1.207 515 L HN 0.662 nan 8.230 nan 0.000 0.445 516 V N 3.675 123.321 119.914 -0.446 0.000 2.409 516 V HA 0.506 4.626 4.120 0.000 0.000 0.290 516 V C -0.140 175.801 176.094 -0.254 0.000 1.017 516 V CA -0.658 61.446 62.300 -0.327 0.000 0.841 516 V CB 1.104 32.751 31.823 -0.294 0.000 1.003 516 V HN 0.703 nan 8.190 nan 0.000 0.426 517 R N 3.914 124.286 120.500 -0.214 0.000 2.297 517 R HA 0.538 4.878 4.340 0.000 0.000 0.308 517 R C -0.605 175.616 176.300 -0.131 0.000 1.029 517 R CA -0.636 55.376 56.100 -0.146 0.000 0.929 517 R CB 1.101 31.329 30.300 -0.121 0.000 1.046 517 R HN 0.528 nan 8.270 nan 0.000 0.461 518 I N 5.260 125.777 120.570 -0.088 0.000 2.322 518 I HA -0.005 4.165 4.170 0.000 0.000 0.292 518 I C 0.796 176.888 176.117 -0.041 0.000 1.060 518 I CA 0.001 61.263 61.300 -0.064 0.000 1.309 518 I CB 1.301 39.283 38.000 -0.030 0.000 1.415 518 I HN 0.650 nan 8.210 nan 0.000 0.492 519 L N 6.334 127.533 121.223 -0.040 0.000 2.509 519 L HA 0.124 4.465 4.340 0.000 0.000 0.222 519 L C 0.610 177.477 176.870 -0.004 0.000 1.123 519 L CA 0.682 55.507 54.840 -0.025 0.000 0.856 519 L CB -0.373 41.669 42.059 -0.028 0.000 0.985 519 L HN 0.712 nan 8.230 nan 0.000 0.456 520 K N -1.718 118.686 120.400 0.006 0.000 2.842 520 K HA 0.316 4.637 4.320 0.000 0.000 0.291 520 K C -1.798 174.830 176.600 0.047 0.000 1.089 520 K CA -0.637 55.665 56.287 0.025 0.000 0.883 520 K CB 0.492 33.007 32.500 0.026 0.000 1.423 520 K HN -0.249 nan 8.250 nan 0.000 0.368 521 C N 5.098 124.436 119.300 0.063 0.000 3.199 521 C HA 0.399 4.860 4.460 0.000 0.000 0.376 521 C C 1.250 176.306 174.990 0.109 0.000 1.023 521 C CA -0.580 58.499 59.018 0.101 0.000 1.304 521 C CB 0.428 28.235 27.740 0.112 0.000 1.676 521 C HN 1.016 nan 8.230 nan 0.000 0.553 522 R N 1.454 122.026 120.500 0.120 0.000 2.113 522 R HA -0.160 4.180 4.340 0.000 0.000 0.231 522 R C 1.796 178.179 176.300 0.138 0.000 1.129 522 R CA 2.451 58.619 56.100 0.113 0.000 0.915 522 R CB -0.604 29.768 30.300 0.120 0.000 0.837 522 R HN 0.825 nan 8.270 nan 0.000 0.430 523 F N 0.637 120.609 119.950 0.037 0.000 2.214 523 F HA -0.344 4.183 4.527 0.000 0.000 0.302 523 F C 2.292 178.114 175.800 0.035 0.000 1.063 523 F CA 2.196 60.218 58.000 0.038 0.000 1.319 523 F CB 0.089 39.115 39.000 0.044 0.000 1.046 523 F HN 0.293 nan 8.300 nan 0.000 0.505 524 T N -4.666 109.890 114.554 0.003 0.000 3.105 524 T HA 0.297 4.647 4.350 0.000 0.000 0.257 524 T C 1.649 176.332 174.700 -0.029 0.000 0.949 524 T CA 0.780 62.831 62.100 -0.081 0.000 0.959 524 T CB 0.072 68.943 68.868 0.004 0.000 1.205 524 T HN 0.521 nan 8.240 nan 0.000 0.496 525 G N 1.823 110.635 108.800 0.019 0.000 2.186 525 G HA2 -0.258 3.703 3.960 0.000 0.000 0.266 525 G HA3 -0.258 3.703 3.960 0.000 0.000 0.266 525 G C -0.159 174.748 174.900 0.012 0.000 0.982 525 G CA 0.574 45.682 45.100 0.014 0.000 0.670 525 G HN 0.865 nan 8.290 nan 0.000 0.533 526 D N 1.261 121.671 120.400 0.017 0.000 2.339 526 D HA 0.534 5.175 4.640 0.000 0.000 0.256 526 D C 0.963 177.281 176.300 0.029 0.000 1.214 526 D CA 0.853 54.866 54.000 0.021 0.000 0.877 526 D CB 0.436 41.252 40.800 0.027 0.000 1.111 526 D HN 0.495 nan 8.370 nan 0.000 0.478 527 T N 0.347 114.913 114.554 0.020 0.000 2.742 527 T HA 0.879 5.230 4.350 0.000 0.000 0.282 527 T C 0.458 175.162 174.700 0.007 0.000 1.025 527 T CA -0.149 61.959 62.100 0.013 0.000 1.020 527 T CB 1.414 70.288 68.868 0.009 0.000 1.317 527 T HN 0.752 nan 8.240 nan 0.000 0.538 528 G N 0.137 108.933 108.800 -0.007 0.000 2.409 528 G HA2 0.161 4.121 3.960 0.000 0.000 0.421 528 G HA3 0.161 4.121 3.960 0.000 0.000 0.421 528 G C -0.933 173.951 174.900 -0.026 0.000 1.259 528 G CA -0.611 44.482 45.100 -0.012 0.000 1.011 528 G HN 0.914 nan 8.290 nan 0.000 0.497 529 I N 1.389 121.946 120.570 -0.021 0.000 2.826 529 I HA 0.312 4.482 4.170 0.000 0.000 0.295 529 I C 1.575 177.692 176.117 0.000 0.000 1.213 529 I CA 1.373 62.654 61.300 -0.032 0.000 1.436 529 I CB 0.624 38.636 38.000 0.021 0.000 1.348 529 I HN 1.464 nan 8.210 nan 0.000 0.570 530 A N 4.428 127.232 122.820 -0.027 0.000 2.628 530 A HA 0.646 4.966 4.320 0.000 0.000 0.267 530 A C 0.605 178.223 177.584 0.057 0.000 1.159 530 A CA 0.448 52.495 52.037 0.016 0.000 0.972 530 A CB 0.180 19.174 19.000 -0.011 0.000 1.211 530 A HN 1.096 nan 8.150 nan 0.000 0.576 531 G N -1.352 107.493 108.800 0.076 0.000 2.361 531 G HA2 0.358 4.318 3.960 0.000 0.000 0.331 531 G HA3 0.358 4.318 3.960 0.000 0.000 0.331 531 G C -1.610 173.382 174.900 0.153 0.000 1.324 531 G CA -0.756 44.483 45.100 0.232 0.000 0.984 531 G HN 0.374 nan 8.290 nan 0.000 0.586 532 Y N -0.547 119.765 120.300 0.021 0.000 2.576 532 Y HA 0.856 5.406 4.550 0.000 0.000 0.346 532 Y C 0.799 176.715 175.900 0.027 0.000 1.018 532 Y CA -1.004 57.086 58.100 -0.017 0.000 1.050 532 Y CB 2.151 40.577 38.460 -0.058 0.000 1.280 532 Y HN 0.716 nan 8.280 nan 0.000 0.474 533 M N 0.734 120.424 119.600 0.150 0.000 2.719 533 M HA 0.608 5.088 4.480 0.000 0.000 0.291 533 M C -1.417 174.968 176.300 0.142 0.000 1.264 533 M CA -1.013 54.379 55.300 0.153 0.000 0.811 533 M CB 2.978 35.671 32.600 0.155 0.000 1.756 533 M HN 0.647 nan 8.290 nan 0.000 0.464 534 E N 0.454 120.746 120.200 0.154 0.000 2.256 534 E HA 0.342 4.693 4.350 0.000 0.000 0.268 534 E C -2.108 174.614 176.600 0.203 0.000 0.877 534 E CA -0.617 55.875 56.400 0.153 0.000 0.757 534 E CB 2.038 31.810 29.700 0.121 0.000 1.183 534 E HN 0.607 nan 8.360 nan 0.000 0.418 535 Y N 4.085 124.423 120.300 0.063 0.000 2.465 535 Y HA 0.124 4.674 4.550 0.000 0.000 0.331 535 Y C -0.114 175.829 175.900 0.072 0.000 1.102 535 Y CA -0.005 58.135 58.100 0.067 0.000 1.358 535 Y CB 0.612 39.097 38.460 0.042 0.000 1.213 535 Y HN 0.633 nan 8.280 nan 0.000 0.525 536 N N 6.024 124.456 118.700 -0.446 0.000 2.521 536 N HA 0.069 4.809 4.740 0.000 0.000 0.236 536 N C 0.456 175.564 175.510 -0.669 0.000 1.067 536 N CA -0.380 52.451 53.050 -0.366 0.000 0.939 536 N CB 0.462 38.844 38.487 -0.175 0.000 1.201 536 N HN 0.697 nan 8.380 nan 0.000 0.511 537 K N 1.180 121.317 120.400 -0.438 0.000 2.360 537 K HA -0.173 4.147 4.320 0.000 0.000 0.201 537 K C 1.128 177.648 176.600 -0.134 0.000 1.046 537 K CA 0.842 56.991 56.287 -0.230 0.000 0.940 537 K CB 0.227 32.759 32.500 0.054 0.000 0.748 537 K HN 0.645 nan 8.250 nan 0.000 0.465 538 E N 0.138 120.257 120.200 -0.134 0.000 2.075 538 E HA -0.087 4.263 4.350 0.000 0.000 0.190 538 E C 2.030 178.604 176.600 -0.043 0.000 0.969 538 E CA 1.518 57.882 56.400 -0.060 0.000 0.815 538 E CB 0.291 29.962 29.700 -0.049 0.000 0.776 538 E HN 0.368 nan 8.360 nan 0.000 0.457 539 T N -3.473 111.048 114.554 -0.056 0.000 3.031 539 T HA 0.184 4.534 4.350 0.000 0.000 0.254 539 T C 1.464 176.231 174.700 0.112 0.000 1.060 539 T CA 1.228 63.346 62.100 0.030 0.000 1.135 539 T CB 0.539 69.417 68.868 0.017 0.000 0.896 539 T HN 0.271 nan 8.240 nan 0.000 0.472 540 G N -0.069 108.710 108.800 -0.036 0.000 2.179 540 G HA2 -0.158 3.802 3.960 0.000 0.000 0.220 540 G HA3 -0.158 3.802 3.960 0.000 0.000 0.220 540 G C -0.245 174.651 174.900 -0.007 0.000 0.990 540 G CA -0.336 44.723 45.100 -0.068 0.000 0.646 540 G HN 0.497 nan 8.290 nan 0.000 0.517 541 W N -0.177 121.024 121.300 -0.165 0.000 2.375 541 W HA 0.739 5.400 4.660 0.000 0.000 0.336 541 W C 0.258 176.796 176.519 0.031 0.000 1.160 541 W CA -1.012 56.307 57.345 -0.044 0.000 1.266 541 W CB 0.727 30.149 29.460 -0.063 0.000 1.195 541 W HN -0.021 nan 8.180 nan 0.000 0.599 542 L N 3.354 124.766 121.223 0.315 0.000 2.356 542 L HA 0.166 4.506 4.340 0.000 0.000 0.282 542 L C 0.175 177.237 176.870 0.321 0.000 1.132 542 L CA -0.617 54.413 54.840 0.316 0.000 0.923 542 L CB -1.017 41.211 42.059 0.282 0.000 1.278 542 L HN 0.365 nan 8.230 nan 0.000 0.436 543 E N 5.753 126.104 120.200 0.251 0.000 2.383 543 E HA 0.165 4.515 4.350 0.000 0.000 0.264 543 E C -2.068 174.629 176.600 0.161 0.000 1.050 543 E CA -1.306 55.198 56.400 0.173 0.000 0.896 543 E CB 0.534 30.287 29.700 0.089 0.000 0.982 543 E HN 0.371 nan 8.360 nan 0.000 0.424 544 P HA 0.026 nan 4.420 nan 0.000 0.274 544 P C -0.941 176.432 177.300 0.122 0.000 1.231 544 P CA -0.240 62.943 63.100 0.139 0.000 0.790 544 P CB 1.357 33.129 31.700 0.120 0.000 0.951 545 S N 0.662 116.448 115.700 0.143 0.000 2.549 545 S HA 0.432 4.902 4.470 0.000 0.000 0.280 545 S C -0.520 174.157 174.600 0.129 0.000 1.109 545 S CA -0.590 57.690 58.200 0.133 0.000 0.905 545 S CB 0.733 64.029 63.200 0.158 0.000 1.081 545 S HN 0.469 nan 8.310 nan 0.000 0.477 546 S N 3.255 119.008 115.700 0.088 0.000 2.515 546 S HA 0.482 4.952 4.470 0.000 0.000 0.285 546 S C -0.739 173.899 174.600 0.063 0.000 1.265 546 S CA -0.055 58.174 58.200 0.049 0.000 1.079 546 S CB -0.252 62.953 63.200 0.008 0.000 0.877 546 S HN 0.736 nan 8.310 nan 0.000 0.493 547 Y N 0.845 121.033 120.300 -0.185 0.000 2.452 547 Y HA 0.420 4.970 4.550 0.000 0.000 0.323 547 Y C -0.188 175.461 175.900 -0.418 0.000 1.244 547 Y CA -0.352 57.510 58.100 -0.397 0.000 1.158 547 Y CB 1.088 39.078 38.460 -0.784 0.000 1.332 547 Y HN 0.874 nan 8.280 nan 0.000 0.456 548 S N 1.015 116.472 115.700 -0.404 0.000 4.078 548 S HA 0.586 5.056 4.470 0.000 0.000 0.290 548 S C -0.013 174.497 174.600 -0.149 0.000 1.069 548 S CA -0.212 57.908 58.200 -0.133 0.000 1.246 548 S CB 0.193 63.354 63.200 -0.065 0.000 1.659 548 S HN 1.092 nan 8.310 nan 0.000 0.624 549 G N 0.000 108.761 108.800 -0.065 0.000 5.446 549 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 549 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 549 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 549 G HN 0.000 nan 8.290 nan 0.000 0.925