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 2apr_1_A DATA FIRST_RESID 1 DATA SEQUENCE AGVGTVPMTD YGNDIEYYGQ VTIGTPGKKF NLDFDTGSSD LWIASTLCTN DATA SEQUENCE CGSGQTKYDP NQSSTYQADG RTWSISYGDG SSASGILAKD NVNLGGLLIK DATA SEQUENCE GQTIELAKRE AASFASGPND GLLGLGFDTI TTVRGVKTPM DNLISQGLIS DATA SEQUENCE RPIFGVYLGK AKNGGGGEYI FGGYDSTKFK GSLTTVPIDN SRGWWGITVD DATA SEQUENCE RATVGTSTVA SSFDGILDTG TTLLILPNNI AASVARAYGA SDNGDGTYTI DATA SEQUENCE ScDTSAFKPL VFSINGASFQ VSPDSLVFEE FQGQcIAGFG YGNWGFAIIG DATA SEQUENCE DTFLKNNYVV FNQGVPEVQI APVAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.621 177.584 0.062 0.000 1.274 1 A CA 0.000 52.072 52.037 0.059 0.000 0.836 1 A CB 0.000 19.046 19.000 0.076 0.000 0.831 2 G N -0.541 108.298 108.800 0.064 0.000 2.716 2 G HA2 0.498 4.458 3.960 -0.000 0.000 0.251 2 G HA3 0.498 4.458 3.960 -0.000 0.000 0.251 2 G C 0.152 175.102 174.900 0.083 0.000 1.224 2 G CA 0.109 45.247 45.100 0.063 0.000 0.891 2 G HN 1.446 nan 8.290 nan 0.000 0.561 3 V N 0.932 120.892 119.914 0.078 0.000 2.585 3 V HA 0.396 4.516 4.120 -0.000 0.000 0.296 3 V C 1.656 177.831 176.094 0.133 0.000 1.035 3 V CA 1.469 63.824 62.300 0.091 0.000 1.084 3 V CB 0.345 32.211 31.823 0.073 0.000 0.953 3 V HN 1.823 nan 8.190 nan 0.000 0.483 4 G N 3.780 112.676 108.800 0.160 0.000 2.168 4 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.263 4 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.263 4 G C 0.304 175.405 174.900 0.334 0.000 0.977 4 G CA 0.301 45.557 45.100 0.261 0.000 0.659 4 G HN 0.760 nan 8.290 nan 0.000 0.533 5 T N 0.495 115.190 114.554 0.236 0.000 2.771 5 T HA 0.538 4.888 4.350 -0.000 0.000 0.291 5 T C 0.030 174.869 174.700 0.231 0.000 0.954 5 T CA -0.230 62.006 62.100 0.226 0.000 1.045 5 T CB 2.326 71.286 68.868 0.153 0.000 0.917 5 T HN 0.455 nan 8.240 nan 0.000 0.484 6 V N 7.142 127.218 119.914 0.270 0.000 2.380 6 V HA 0.327 4.447 4.120 -0.000 0.000 0.286 6 V C -2.364 173.806 176.094 0.127 0.000 1.015 6 V CA -2.209 60.218 62.300 0.212 0.000 0.834 6 V CB 1.378 33.389 31.823 0.313 0.000 1.009 6 V HN 0.675 nan 8.190 nan 0.000 0.428 7 P HA 0.296 nan 4.420 nan 0.000 0.271 7 P C -0.506 176.783 177.300 -0.019 0.000 1.216 7 P CA -0.071 63.064 63.100 0.058 0.000 0.771 7 P CB 0.475 32.206 31.700 0.053 0.000 0.864 8 M N 1.321 120.907 119.600 -0.025 0.000 2.644 8 M HA 0.399 4.879 4.480 -0.000 0.000 0.316 8 M C 0.114 176.329 176.300 -0.140 0.000 1.200 8 M CA -0.298 54.929 55.300 -0.121 0.000 0.944 8 M CB 1.208 33.784 32.600 -0.041 0.000 1.691 8 M HN 0.124 nan 8.290 nan 0.000 0.471 9 T N 0.895 115.237 114.554 -0.353 0.000 2.797 9 T HA 0.258 4.608 4.350 -0.000 0.000 0.279 9 T C -0.687 173.755 174.700 -0.429 0.000 0.991 9 T CA -0.509 61.313 62.100 -0.463 0.000 0.979 9 T CB 1.127 69.485 68.868 -0.850 0.000 0.943 9 T HN 0.433 nan 8.240 nan 0.000 0.444 10 D N 2.192 122.439 120.400 -0.256 0.000 2.316 10 D HA 0.102 4.742 4.640 -0.000 0.000 0.245 10 D C -0.890 175.262 176.300 -0.247 0.000 1.171 10 D CA -0.409 53.352 54.000 -0.398 0.000 0.856 10 D CB 0.368 41.033 40.800 -0.224 0.000 1.090 10 D HN 0.517 nan 8.370 nan 0.000 0.476 11 Y N 4.461 124.555 120.300 -0.343 0.000 2.336 11 Y HA 0.411 4.961 4.550 -0.000 0.000 0.335 11 Y C 1.186 177.025 175.900 -0.102 0.000 1.046 11 Y CA 0.800 58.838 58.100 -0.103 0.000 1.198 11 Y CB 0.611 39.106 38.460 0.059 0.000 1.182 11 Y HN 0.691 nan 8.280 nan 0.000 0.502 12 G N 4.848 113.255 108.800 -0.656 0.000 2.582 12 G HA2 -0.403 3.557 3.960 -0.000 0.000 0.288 12 G HA3 -0.403 3.557 3.960 -0.000 0.000 0.288 12 G C -0.288 174.451 174.900 -0.267 0.000 1.247 12 G CA 0.412 45.196 45.100 -0.526 0.000 0.972 12 G HN 0.881 nan 8.290 nan 0.000 0.557 13 N N 2.422 120.997 118.700 -0.209 0.000 3.303 13 N HA 0.393 5.133 4.740 -0.000 0.000 0.304 13 N C -0.547 174.976 175.510 0.021 0.000 1.302 13 N CA 0.350 53.325 53.050 -0.125 0.000 1.213 13 N CB 0.114 38.466 38.487 -0.226 0.000 1.481 13 N HN 0.525 nan 8.380 nan 0.000 0.546 14 D N -0.181 120.195 120.400 -0.040 0.000 2.746 14 D HA -0.197 4.443 4.640 -0.000 0.000 0.236 14 D C 0.809 177.159 176.300 0.083 0.000 1.129 14 D CA 0.536 54.527 54.000 -0.014 0.000 0.691 14 D CB -1.320 39.585 40.800 0.175 0.000 1.077 14 D HN 0.513 nan 8.370 nan 0.000 0.432 15 I N 0.091 120.689 120.570 0.047 0.000 2.277 15 I HA -0.121 4.049 4.170 -0.000 0.000 0.243 15 I C 1.309 177.493 176.117 0.112 0.000 1.094 15 I CA 1.247 62.651 61.300 0.174 0.000 1.393 15 I CB 0.078 38.230 38.000 0.253 0.000 1.078 15 I HN 0.242 nan 8.210 nan 0.000 0.417 16 E N -1.194 119.011 120.200 0.007 0.000 2.429 16 E HA 0.376 4.726 4.350 -0.000 0.000 0.280 16 E C -1.702 174.785 176.600 -0.190 0.000 1.068 16 E CA -0.842 55.602 56.400 0.073 0.000 0.837 16 E CB 1.122 30.920 29.700 0.164 0.000 1.357 16 E HN -0.050 nan 8.360 nan 0.000 0.455 17 Y N 0.330 120.695 120.300 0.110 0.000 2.373 17 Y HA 0.471 5.021 4.550 0.000 0.000 0.336 17 Y C -1.001 174.891 175.900 -0.014 0.000 0.979 17 Y CA -0.834 57.261 58.100 -0.007 0.000 1.080 17 Y CB 1.618 40.069 38.460 -0.014 0.000 1.190 17 Y HN 0.584 nan 8.280 nan 0.000 0.446 18 Y N 0.017 120.320 120.300 0.005 0.000 2.570 18 Y HA 1.033 5.583 4.550 0.000 0.000 0.345 18 Y C -0.243 175.515 175.900 -0.236 0.000 1.014 18 Y CA -1.930 56.102 58.100 -0.114 0.000 1.063 18 Y CB 1.661 40.088 38.460 -0.054 0.000 1.272 18 Y HN 0.683 nan 8.280 nan 0.000 0.477 19 G N 0.846 109.536 108.800 -0.183 0.000 2.605 19 G HA2 0.469 4.429 3.960 -0.000 0.000 0.296 19 G HA3 0.469 4.429 3.960 -0.000 0.000 0.296 19 G C -1.832 173.131 174.900 0.104 0.000 1.304 19 G CA -1.302 43.663 45.100 -0.224 0.000 0.941 19 G HN 0.645 nan 8.290 nan 0.000 0.475 20 Q N -0.366 119.502 119.800 0.113 0.000 2.261 20 Q HA 0.516 4.856 4.340 -0.000 0.000 0.252 20 Q C -0.775 175.329 176.000 0.174 0.000 0.915 20 Q CA -0.328 55.565 55.803 0.150 0.000 0.915 20 Q CB 2.340 31.141 28.738 0.105 0.000 1.204 20 Q HN 0.234 nan 8.270 nan 0.000 0.421 21 V N 1.799 121.823 119.914 0.184 0.000 2.709 21 V HA 0.321 4.441 4.120 -0.000 0.000 0.308 21 V C -0.369 175.837 176.094 0.186 0.000 1.062 21 V CA -0.764 61.625 62.300 0.147 0.000 0.901 21 V CB 2.354 34.231 31.823 0.089 0.000 1.003 21 V HN 0.750 nan 8.190 nan 0.000 0.425 22 T N 5.933 120.568 114.554 0.135 0.000 2.767 22 T HA 0.697 5.047 4.350 -0.000 0.000 0.284 22 T C -0.333 174.469 174.700 0.169 0.000 0.973 22 T CA -0.046 62.156 62.100 0.169 0.000 0.996 22 T CB 0.538 69.465 68.868 0.098 0.000 0.927 22 T HN 0.401 nan 8.240 nan 0.000 0.456 23 I N 2.413 123.161 120.570 0.297 0.000 2.509 23 I HA 0.671 4.841 4.170 -0.000 0.000 0.293 23 I C 0.711 177.012 176.117 0.307 0.000 1.020 23 I CA -0.500 60.922 61.300 0.203 0.000 1.088 23 I CB 1.792 39.790 38.000 -0.003 0.000 1.267 23 I HN 0.898 nan 8.210 nan 0.000 0.430 24 G N 3.889 112.823 108.800 0.223 0.000 2.710 24 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.668 24 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.668 24 G C -0.732 174.255 174.900 0.145 0.000 1.320 24 G CA -0.897 44.350 45.100 0.245 0.000 0.860 24 G HN 0.600 nan 8.290 nan 0.000 0.538 25 T N 2.267 116.893 114.554 0.120 0.000 2.890 25 T HA 0.629 4.979 4.350 -0.000 0.000 0.295 25 T C -1.171 173.562 174.700 0.055 0.000 0.993 25 T CA -0.432 61.713 62.100 0.075 0.000 0.979 25 T CB 2.727 71.633 68.868 0.064 0.000 0.967 25 T HN 0.538 nan 8.240 nan 0.000 0.441 26 P HA 0.110 nan 4.420 nan 0.000 0.226 26 P C 0.684 178.017 177.300 0.054 0.000 1.153 26 P CA 0.662 63.785 63.100 0.039 0.000 0.777 26 P CB 0.024 31.738 31.700 0.022 0.000 0.794 27 G N -0.205 108.639 108.800 0.073 0.000 2.784 27 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.686 27 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.686 27 G C -1.201 173.743 174.900 0.074 0.000 1.156 27 G CA -0.841 44.325 45.100 0.110 0.000 0.757 27 G HN 0.136 nan 8.290 nan 0.000 0.642 28 K N 0.670 121.137 120.400 0.112 0.000 2.328 28 K HA 0.456 4.776 4.320 -0.000 0.000 0.246 28 K C -0.062 176.461 176.600 -0.128 0.000 0.955 28 K CA -0.927 55.316 56.287 -0.075 0.000 0.817 28 K CB 2.313 34.670 32.500 -0.238 0.000 1.208 28 K HN 0.473 nan 8.250 nan 0.000 0.432 29 K N 1.939 122.175 120.400 -0.273 0.000 2.201 29 K HA 0.363 4.683 4.320 -0.000 0.000 0.278 29 K C -0.904 175.442 176.600 -0.422 0.000 1.027 29 K CA -0.274 55.911 56.287 -0.169 0.000 0.909 29 K CB 0.591 33.042 32.500 -0.082 0.000 1.062 29 K HN 0.273 nan 8.250 nan 0.000 0.465 30 F N 0.997 120.956 119.950 0.016 0.000 2.551 30 F HA 0.305 4.832 4.527 -0.000 0.000 0.316 30 F C 0.309 176.105 175.800 -0.006 0.000 1.089 30 F CA -1.153 56.840 58.000 -0.011 0.000 0.915 30 F CB 1.455 40.436 39.000 -0.030 0.000 1.186 30 F HN 0.331 nan 8.300 nan 0.000 0.456 31 N N 3.700 122.467 118.700 0.111 0.000 2.439 31 N HA 0.474 5.214 4.740 -0.000 0.000 0.249 31 N C -1.101 174.419 175.510 0.017 0.000 1.003 31 N CA -0.154 52.927 53.050 0.051 0.000 0.942 31 N CB 1.117 39.477 38.487 -0.211 0.000 1.115 31 N HN 0.470 nan 8.380 nan 0.000 0.505 32 L N 0.662 121.969 121.223 0.139 0.000 2.342 32 L HA 0.381 4.721 4.340 -0.000 0.000 0.271 32 L C 0.249 177.255 176.870 0.227 0.000 1.008 32 L CA -1.137 53.749 54.840 0.076 0.000 0.818 32 L CB 1.763 43.840 42.059 0.029 0.000 1.296 32 L HN 0.273 nan 8.230 nan 0.000 0.427 33 D N 1.643 122.101 120.400 0.096 0.000 2.348 33 D HA 0.149 4.789 4.640 -0.000 0.000 0.253 33 D C -0.928 175.527 176.300 0.259 0.000 1.161 33 D CA 0.028 54.128 54.000 0.168 0.000 0.876 33 D CB 0.544 41.383 40.800 0.065 0.000 1.160 33 D HN 0.022 nan 8.370 nan 0.000 0.459 34 F N 2.887 122.776 119.950 -0.102 0.000 2.375 34 F HA 0.210 4.737 4.527 -0.000 0.000 0.362 34 F C 0.609 176.366 175.800 -0.072 0.000 1.129 34 F CA -0.977 56.889 58.000 -0.223 0.000 1.154 34 F CB 0.589 39.217 39.000 -0.620 0.000 1.205 34 F HN 0.205 nan 8.300 nan 0.000 0.513 35 D N 1.961 122.395 120.400 0.058 0.000 2.453 35 D HA 0.133 4.773 4.640 -0.000 0.000 0.238 35 D C 1.000 177.358 176.300 0.098 0.000 1.088 35 D CA -0.241 53.816 54.000 0.095 0.000 0.854 35 D CB 1.161 42.016 40.800 0.093 0.000 1.076 35 D HN 0.525 nan 8.370 nan 0.000 0.533 36 T N -0.070 114.548 114.554 0.107 0.000 3.160 36 T HA 0.100 4.450 4.350 -0.000 0.000 0.257 36 T C 1.533 176.449 174.700 0.359 0.000 1.147 36 T CA 0.393 62.589 62.100 0.160 0.000 1.064 36 T CB 0.116 68.919 68.868 -0.107 0.000 0.949 36 T HN 0.299 nan 8.240 nan 0.000 0.526 37 G N 0.851 109.828 108.800 0.295 0.000 3.042 37 G HA2 0.406 4.366 3.960 -0.000 0.000 0.212 37 G HA3 0.406 4.366 3.960 -0.000 0.000 0.212 37 G C 0.363 175.567 174.900 0.507 0.000 1.166 37 G CA 0.152 45.469 45.100 0.362 0.000 0.767 37 G HN 0.786 nan 8.290 nan 0.000 0.546 38 S N -1.902 114.032 115.700 0.389 0.000 2.638 38 S HA 0.649 5.119 4.470 -0.000 0.000 0.274 38 S C -0.235 174.490 174.600 0.209 0.000 1.157 38 S CA -0.389 58.024 58.200 0.355 0.000 0.826 38 S CB 1.908 65.389 63.200 0.468 0.000 1.139 38 S HN -0.065 nan 8.310 nan 0.000 0.474 39 S N 0.204 115.989 115.700 0.143 0.000 2.952 39 S HA 0.391 4.861 4.470 -0.000 0.000 0.251 39 S C -1.406 173.189 174.600 -0.008 0.000 1.021 39 S CA -0.448 57.779 58.200 0.046 0.000 1.067 39 S CB -0.097 63.120 63.200 0.030 0.000 1.002 39 S HN 0.699 nan 8.310 nan 0.000 0.574 40 D N 1.543 121.954 120.400 0.018 0.000 2.248 40 D HA 0.383 5.023 4.640 -0.000 0.000 0.246 40 D C -0.863 175.375 176.300 -0.102 0.000 1.027 40 D CA -0.347 53.621 54.000 -0.054 0.000 0.853 40 D CB 1.387 42.170 40.800 -0.029 0.000 1.243 40 D HN 0.103 nan 8.370 nan 0.000 0.462 41 L N 4.521 125.617 121.223 -0.210 0.000 2.264 41 L HA 0.462 4.802 4.340 -0.000 0.000 0.287 41 L C -1.161 175.530 176.870 -0.298 0.000 1.039 41 L CA -0.596 54.073 54.840 -0.286 0.000 0.829 41 L CB 0.120 41.995 42.059 -0.306 0.000 1.211 41 L HN 0.484 nan 8.230 nan 0.000 0.427 42 W N 7.189 128.241 121.300 -0.413 0.000 2.864 42 W HA 0.709 5.369 4.660 -0.000 0.000 0.343 42 W C -1.544 174.789 176.519 -0.309 0.000 1.109 42 W CA -1.132 55.925 57.345 -0.479 0.000 1.192 42 W CB 1.283 30.335 29.460 -0.681 0.000 1.426 42 W HN 0.365 nan 8.180 nan 0.000 0.529 43 I N 0.508 121.096 120.570 0.030 0.000 2.894 43 I HA 0.754 4.924 4.170 -0.000 0.000 0.302 43 I C -0.157 176.101 176.117 0.234 0.000 1.188 43 I CA -1.248 59.992 61.300 -0.100 0.000 1.014 43 I CB 1.647 39.391 38.000 -0.427 0.000 1.242 43 I HN 0.584 nan 8.210 nan 0.000 0.430 44 A N 3.333 126.284 122.820 0.218 0.000 2.498 44 A HA 0.563 4.883 4.320 -0.000 0.000 0.239 44 A C 0.346 178.081 177.584 0.252 0.000 1.068 44 A CA 0.544 52.750 52.037 0.281 0.000 0.766 44 A CB -0.081 19.056 19.000 0.230 0.000 1.003 44 A HN 1.106 nan 8.150 nan 0.000 0.497 45 S N -0.416 115.423 115.700 0.231 0.000 2.685 45 S HA 0.559 5.029 4.470 -0.000 0.000 0.282 45 S C 0.569 175.256 174.600 0.146 0.000 1.159 45 S CA 0.167 58.504 58.200 0.228 0.000 0.833 45 S CB 0.961 64.311 63.200 0.250 0.000 1.151 45 S HN 1.432 nan 8.310 nan 0.000 0.485 46 T N -0.646 113.967 114.554 0.098 0.000 3.160 46 T HA 0.181 4.531 4.350 -0.000 0.000 0.257 46 T C 1.237 175.961 174.700 0.040 0.000 1.147 46 T CA 0.473 62.601 62.100 0.046 0.000 1.064 46 T CB -0.826 68.040 68.868 -0.002 0.000 0.949 46 T HN 0.519 nan 8.240 nan 0.000 0.526 47 L N 0.193 121.452 121.223 0.061 0.000 2.529 47 L HA 0.328 4.668 4.340 -0.000 0.000 0.223 47 L C 1.562 178.457 176.870 0.043 0.000 1.113 47 L CA -0.509 54.359 54.840 0.047 0.000 0.861 47 L CB -0.097 41.999 42.059 0.062 0.000 1.012 47 L HN 0.369 nan 8.230 nan 0.000 0.461 48 C N 1.140 120.477 119.300 0.061 0.000 2.632 48 C HA 0.177 4.637 4.460 -0.000 0.000 0.415 48 C C 1.988 177.001 174.990 0.037 0.000 1.332 48 C CA 0.218 59.269 59.018 0.053 0.000 1.874 48 C CB 0.251 28.046 27.740 0.091 0.000 2.596 48 C HN 0.551 nan 8.230 nan 0.000 0.590 49 T N 0.722 115.288 114.554 0.021 0.000 3.054 49 T HA 0.118 4.468 4.350 -0.000 0.000 0.255 49 T C 0.531 175.244 174.700 0.021 0.000 1.035 49 T CA 0.254 62.364 62.100 0.016 0.000 0.941 49 T CB -0.327 68.543 68.868 0.003 0.000 1.026 49 T HN 0.850 nan 8.240 nan 0.000 0.533 50 N N -0.331 118.388 118.700 0.031 0.000 2.390 50 N HA 0.186 4.926 4.740 -0.000 0.000 0.259 50 N C -0.582 174.967 175.510 0.065 0.000 1.395 50 N CA -0.516 52.558 53.050 0.039 0.000 0.852 50 N CB -0.776 37.728 38.487 0.029 0.000 1.371 50 N HN 0.241 nan 8.380 nan 0.000 0.491 51 C N 0.447 119.792 119.300 0.075 0.000 2.500 51 C HA 0.817 5.277 4.460 -0.000 0.000 0.367 51 C C 1.535 176.577 174.990 0.086 0.000 1.283 51 C CA -0.265 58.816 59.018 0.105 0.000 2.456 51 C CB 0.511 28.324 27.740 0.122 0.000 2.457 51 C HN 0.513 nan 8.230 nan 0.000 0.632 52 G N 1.089 109.946 108.800 0.095 0.000 2.442 52 G HA2 0.336 4.296 3.960 -0.000 0.000 0.249 52 G HA3 0.336 4.296 3.960 -0.000 0.000 0.249 52 G C 0.891 175.822 174.900 0.051 0.000 1.263 52 G CA 0.315 45.456 45.100 0.067 0.000 0.846 52 G HN 0.995 nan 8.290 nan 0.000 0.555 53 S N 1.321 117.044 115.700 0.037 0.000 2.447 53 S HA -0.059 4.411 4.470 -0.000 0.000 0.233 53 S C 2.173 176.785 174.600 0.020 0.000 1.006 53 S CA 0.999 59.216 58.200 0.027 0.000 0.957 53 S CB 0.038 63.250 63.200 0.021 0.000 0.773 53 S HN 0.778 nan 8.310 nan 0.000 0.507 54 G N 0.510 109.321 108.800 0.018 0.000 2.683 54 G HA2 0.119 4.080 3.960 -0.000 0.000 0.213 54 G HA3 0.119 4.080 3.960 -0.000 0.000 0.213 54 G C 0.547 175.445 174.900 -0.003 0.000 1.142 54 G CA -0.373 44.730 45.100 0.004 0.000 0.793 54 G HN 0.516 nan 8.290 nan 0.000 0.534 55 Q N 0.679 120.489 119.800 0.016 0.000 2.373 55 Q HA 0.287 4.627 4.340 -0.000 0.000 0.255 55 Q C -0.373 175.646 176.000 0.032 0.000 0.980 55 Q CA 0.086 55.903 55.803 0.022 0.000 0.882 55 Q CB 0.759 29.536 28.738 0.065 0.000 1.249 55 Q HN 0.024 nan 8.270 nan 0.000 0.438 56 T N 2.972 117.542 114.554 0.025 0.000 2.832 56 T HA 0.220 4.570 4.350 -0.000 0.000 0.296 56 T C -0.305 174.505 174.700 0.183 0.000 0.968 56 T CA -0.331 61.765 62.100 -0.007 0.000 1.107 56 T CB 0.423 69.161 68.868 -0.216 0.000 0.916 56 T HN 0.275 nan 8.240 nan 0.000 0.517 57 K N 2.364 122.873 120.400 0.183 0.000 2.244 57 K HA 0.293 4.613 4.320 -0.000 0.000 0.260 57 K C -0.777 176.066 176.600 0.406 0.000 0.951 57 K CA -0.805 55.663 56.287 0.300 0.000 0.826 57 K CB 1.545 34.141 32.500 0.161 0.000 1.108 57 K HN 0.619 nan 8.250 nan 0.000 0.433 58 Y N 2.324 122.853 120.300 0.381 0.000 2.511 58 Y HA -0.008 4.542 4.550 0.000 0.000 0.332 58 Y C -0.230 175.740 175.900 0.118 0.000 1.177 58 Y CA 0.256 58.533 58.100 0.296 0.000 1.422 58 Y CB 0.656 39.119 38.460 0.004 0.000 1.271 58 Y HN 0.516 nan 8.280 nan 0.000 0.550 59 D N 8.489 128.578 120.400 -0.520 0.000 2.453 59 D HA 0.299 4.939 4.640 -0.000 0.000 0.238 59 D C -2.135 173.690 176.300 -0.791 0.000 1.088 59 D CA -2.618 51.102 54.000 -0.466 0.000 0.854 59 D CB 1.873 42.528 40.800 -0.242 0.000 1.076 59 D HN 0.306 nan 8.370 nan 0.000 0.533 60 P HA -0.139 nan 4.420 nan 0.000 0.216 60 P C 0.869 177.845 177.300 -0.540 0.000 1.150 60 P CA 0.923 63.489 63.100 -0.890 0.000 0.843 60 P CB 0.339 31.305 31.700 -1.223 0.000 0.787 61 N N -0.600 117.880 118.700 -0.366 0.000 2.364 61 N HA -0.137 4.603 4.740 -0.000 0.000 0.183 61 N C 1.359 176.781 175.510 -0.145 0.000 1.022 61 N CA 0.979 53.912 53.050 -0.195 0.000 0.883 61 N CB -0.583 37.822 38.487 -0.137 0.000 0.965 61 N HN 0.430 nan 8.380 nan 0.000 0.438 62 Q N -0.591 119.095 119.800 -0.191 0.000 2.246 62 Q HA 0.178 4.518 4.340 -0.000 0.000 0.202 62 Q C -0.221 175.728 176.000 -0.085 0.000 0.883 62 Q CA -0.066 55.664 55.803 -0.121 0.000 0.952 62 Q CB 0.575 29.242 28.738 -0.119 0.000 1.078 62 Q HN -0.004 nan 8.270 nan 0.000 0.493 63 S N 0.457 116.108 115.700 -0.080 0.000 2.530 63 S HA 0.191 4.661 4.470 -0.000 0.000 0.322 63 S C 0.824 175.475 174.600 0.085 0.000 1.085 63 S CA -0.589 57.631 58.200 0.033 0.000 1.096 63 S CB 1.130 64.400 63.200 0.117 0.000 0.988 63 S HN 0.292 nan 8.310 nan 0.000 0.466 64 S N 2.715 118.459 115.700 0.073 0.000 2.607 64 S HA -0.041 4.429 4.470 -0.000 0.000 0.224 64 S C 1.201 175.859 174.600 0.096 0.000 0.969 64 S CA 0.789 59.034 58.200 0.075 0.000 0.927 64 S CB -0.584 62.645 63.200 0.048 0.000 0.772 64 S HN 0.832 nan 8.310 nan 0.000 0.533 65 T N -2.112 112.515 114.554 0.121 0.000 3.134 65 T HA 0.262 4.612 4.350 -0.000 0.000 0.260 65 T C 0.047 174.834 174.700 0.145 0.000 1.027 65 T CA -0.728 61.434 62.100 0.104 0.000 0.913 65 T CB -0.749 68.164 68.868 0.076 0.000 1.046 65 T HN 0.468 nan 8.240 nan 0.000 0.553 66 Y N 2.722 123.071 120.300 0.083 0.000 2.425 66 Y HA 0.429 4.979 4.550 -0.000 0.000 0.331 66 Y C 0.066 176.006 175.900 0.066 0.000 1.157 66 Y CA -0.540 57.629 58.100 0.114 0.000 1.372 66 Y CB 0.674 39.218 38.460 0.139 0.000 1.253 66 Y HN 0.138 nan 8.280 nan 0.000 0.536 67 Q N 5.409 124.812 119.800 -0.661 0.000 2.292 67 Q HA 0.606 4.946 4.340 -0.000 0.000 0.270 67 Q C -1.356 174.145 176.000 -0.831 0.000 1.024 67 Q CA -0.606 54.857 55.803 -0.567 0.000 0.768 67 Q CB 1.533 30.121 28.738 -0.251 0.000 1.250 67 Q HN 0.902 nan 8.270 nan 0.000 0.447 68 A N 3.297 125.709 122.820 -0.680 0.000 2.406 68 A HA 0.482 4.802 4.320 -0.000 0.000 0.243 68 A C -0.393 177.089 177.584 -0.171 0.000 1.082 68 A CA 0.172 52.001 52.037 -0.346 0.000 0.786 68 A CB 0.336 19.299 19.000 -0.062 0.000 1.029 68 A HN 0.797 nan 8.150 nan 0.000 0.495 69 D N 0.140 120.499 120.400 -0.068 0.000 2.857 69 D HA 0.418 5.058 4.640 -0.000 0.000 0.227 69 D C 0.677 176.984 176.300 0.012 0.000 1.192 69 D CA 0.194 54.175 54.000 -0.033 0.000 0.857 69 D CB 1.858 42.636 40.800 -0.037 0.000 1.645 69 D HN 0.485 nan 8.370 nan 0.000 0.482 70 G N 2.291 111.096 108.800 0.009 0.000 2.920 70 G HA2 0.020 3.980 3.960 -0.000 0.000 0.208 70 G HA3 0.020 3.980 3.960 -0.000 0.000 0.208 70 G C 0.688 175.605 174.900 0.028 0.000 1.159 70 G CA -0.017 45.095 45.100 0.020 0.000 0.784 70 G HN 0.293 nan 8.290 nan 0.000 0.535 71 R N 0.239 120.761 120.500 0.037 0.000 2.500 71 R HA 0.523 4.863 4.340 -0.000 0.000 0.277 71 R C 0.240 176.593 176.300 0.089 0.000 1.026 71 R CA -0.175 55.955 56.100 0.050 0.000 1.058 71 R CB 0.974 31.301 30.300 0.044 0.000 1.078 71 R HN 0.196 nan 8.270 nan 0.000 0.509 72 T N -1.699 112.902 114.554 0.077 0.000 2.949 72 T HA 0.670 5.020 4.350 -0.000 0.000 0.287 72 T C -0.642 174.148 174.700 0.151 0.000 1.034 72 T CA -0.925 61.219 62.100 0.074 0.000 1.018 72 T CB 1.486 70.333 68.868 -0.035 0.000 1.135 72 T HN 0.750 nan 8.240 nan 0.000 0.532 73 W N -0.452 120.811 121.300 -0.061 0.000 3.118 73 W HA 0.748 5.408 4.660 0.000 0.000 0.328 73 W C -1.771 174.682 176.519 -0.110 0.000 1.239 73 W CA -1.183 56.114 57.345 -0.080 0.000 1.176 73 W CB 1.039 30.451 29.460 -0.080 0.000 1.433 73 W HN 0.904 nan 8.180 nan 0.000 0.562 74 S N 2.057 117.733 115.700 -0.041 0.000 2.543 74 S HA 0.700 5.170 4.470 -0.000 0.000 0.271 74 S C -1.849 172.738 174.600 -0.023 0.000 1.148 74 S CA -0.572 57.482 58.200 -0.244 0.000 0.914 74 S CB 1.506 64.577 63.200 -0.215 0.000 1.096 74 S HN 0.572 nan 8.310 nan 0.000 0.471 75 I N 2.836 123.358 120.570 -0.080 0.000 2.769 75 I HA 0.721 4.891 4.170 -0.000 0.000 0.298 75 I C -1.071 174.937 176.117 -0.182 0.000 1.128 75 I CA -0.249 60.979 61.300 -0.120 0.000 1.031 75 I CB 2.236 40.158 38.000 -0.129 0.000 1.235 75 I HN 0.615 nan 8.210 nan 0.000 0.423 76 S N 5.208 120.779 115.700 -0.214 0.000 2.776 76 S HA 0.532 5.002 4.470 -0.000 0.000 0.284 76 S C -1.297 173.258 174.600 -0.076 0.000 1.160 76 S CA -0.364 57.793 58.200 -0.071 0.000 1.051 76 S CB 0.440 63.643 63.200 0.005 0.000 1.037 76 S HN 0.450 nan 8.310 nan 0.000 0.485 77 Y N 2.247 122.682 120.300 0.225 0.000 2.300 77 Y HA 0.393 4.943 4.550 -0.000 0.000 0.328 77 Y C 1.905 177.934 175.900 0.216 0.000 1.270 77 Y CA 0.300 58.550 58.100 0.251 0.000 1.352 77 Y CB 0.605 39.246 38.460 0.302 0.000 1.286 77 Y HN 0.742 nan 8.280 nan 0.000 0.536 78 G N 0.581 109.629 108.800 0.414 0.000 2.469 78 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.220 78 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.220 78 G C 0.991 176.060 174.900 0.280 0.000 1.136 78 G CA 1.246 46.558 45.100 0.353 0.000 0.759 78 G HN 0.828 nan 8.290 nan 0.000 0.562 79 D N -0.348 120.202 120.400 0.250 0.000 2.371 79 D HA 0.224 4.864 4.640 -0.000 0.000 0.234 79 D C 1.717 178.086 176.300 0.115 0.000 1.049 79 D CA 0.846 54.937 54.000 0.151 0.000 0.907 79 D CB -0.615 40.241 40.800 0.093 0.000 0.891 79 D HN 0.580 nan 8.370 nan 0.000 0.531 80 G N -0.213 108.679 108.800 0.154 0.000 2.199 80 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.254 80 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.254 80 G C 0.441 175.416 174.900 0.124 0.000 0.982 80 G CA 0.437 45.605 45.100 0.112 0.000 0.632 80 G HN 0.866 nan 8.290 nan 0.000 0.529 81 S N -0.127 115.674 115.700 0.168 0.000 2.632 81 S HA 0.836 5.306 4.470 -0.000 0.000 0.267 81 S C 0.235 175.102 174.600 0.444 0.000 1.276 81 S CA 0.867 59.180 58.200 0.188 0.000 0.998 81 S CB 2.121 65.240 63.200 -0.136 0.000 0.953 81 S HN 2.111 nan 8.310 nan 0.000 0.547 82 S N -0.349 115.646 115.700 0.493 0.000 2.643 82 S HA 0.887 5.357 4.470 -0.000 0.000 0.270 82 S C -0.935 173.778 174.600 0.188 0.000 1.166 82 S CA -0.509 57.884 58.200 0.322 0.000 0.815 82 S CB 0.897 64.160 63.200 0.106 0.000 1.139 82 S HN 2.172 nan 8.310 nan 0.000 0.472 83 A N 0.358 123.092 122.820 -0.143 0.000 2.597 83 A HA 0.928 5.248 4.320 -0.000 0.000 0.292 83 A C -0.581 176.523 177.584 -0.801 0.000 1.057 83 A CA -0.138 51.604 52.037 -0.493 0.000 0.674 83 A CB 0.793 19.186 19.000 -1.011 0.000 1.278 83 A HN 2.412 nan 8.150 nan 0.000 0.416 84 S N -0.594 114.465 115.700 -1.069 0.000 2.588 84 S HA 0.984 5.454 4.470 -0.000 0.000 0.269 84 S C -0.087 173.662 174.600 -1.419 0.000 1.157 84 S CA 0.340 57.655 58.200 -1.475 0.000 0.824 84 S CB 1.161 63.914 63.200 -0.744 0.000 1.126 84 S HN 2.780 nan 8.310 nan 0.000 0.464 85 G N 0.402 108.275 108.800 -1.544 0.000 2.452 85 G HA2 0.440 4.400 3.960 -0.000 0.000 0.224 85 G HA3 0.440 4.400 3.960 -0.000 0.000 0.224 85 G C -1.503 173.224 174.900 -0.287 0.000 1.208 85 G CA -0.222 44.510 45.100 -0.613 0.000 0.946 85 G HN 1.684 nan 8.290 nan 0.000 0.481 86 I N -1.595 119.116 120.570 0.235 0.000 2.846 86 I HA 0.870 5.040 4.170 -0.000 0.000 0.307 86 I C -0.659 175.709 176.117 0.419 0.000 1.053 86 I CA -1.200 60.280 61.300 0.300 0.000 1.050 86 I CB 1.851 39.956 38.000 0.175 0.000 1.239 86 I HN 0.407 nan 8.210 nan 0.000 0.439 87 L N 3.103 124.482 121.223 0.260 0.000 2.439 87 L HA 0.874 5.214 4.340 -0.000 0.000 0.259 87 L C 0.266 177.178 176.870 0.070 0.000 1.129 87 L CA 0.290 55.191 54.840 0.102 0.000 0.803 87 L CB 1.401 43.488 42.059 0.048 0.000 1.161 87 L HN 0.997 nan 8.230 nan 0.000 0.462 88 A N 1.500 124.315 122.820 -0.008 0.000 2.536 88 A HA 0.726 5.046 4.320 -0.000 0.000 0.293 88 A C -1.494 176.023 177.584 -0.113 0.000 1.119 88 A CA -0.664 51.350 52.037 -0.039 0.000 0.654 88 A CB 1.350 20.445 19.000 0.159 0.000 1.291 88 A HN 0.506 nan 8.150 nan 0.000 0.439 89 K N 0.507 120.812 120.400 -0.159 0.000 2.427 89 K HA 0.622 4.942 4.320 -0.000 0.000 0.252 89 K C -1.976 174.573 176.600 -0.085 0.000 0.931 89 K CA -0.412 55.796 56.287 -0.131 0.000 0.793 89 K CB 1.904 34.324 32.500 -0.132 0.000 1.211 89 K HN 0.780 nan 8.250 nan 0.000 0.426 90 D N 0.954 121.313 120.400 -0.069 0.000 2.738 90 D HA 0.270 4.910 4.640 -0.000 0.000 0.308 90 D C -1.497 174.783 176.300 -0.033 0.000 1.311 90 D CA -0.473 53.526 54.000 -0.002 0.000 0.799 90 D CB 1.493 42.344 40.800 0.085 0.000 1.332 90 D HN 0.548 nan 8.370 nan 0.000 0.441 91 N N -0.278 118.424 118.700 0.003 0.000 2.498 91 N HA 0.487 5.227 4.740 -0.000 0.000 0.287 91 N C -0.749 174.744 175.510 -0.029 0.000 1.097 91 N CA -0.199 52.841 53.050 -0.017 0.000 0.973 91 N CB 1.740 40.231 38.487 0.007 0.000 1.153 91 N HN 0.097 nan 8.380 nan 0.000 0.472 92 V N 1.947 121.823 119.914 -0.063 0.000 2.531 92 V HA 0.308 4.428 4.120 -0.000 0.000 0.301 92 V C -0.151 175.899 176.094 -0.073 0.000 1.034 92 V CA -0.978 61.272 62.300 -0.083 0.000 0.865 92 V CB 1.744 33.475 31.823 -0.155 0.000 0.995 92 V HN 0.592 nan 8.190 nan 0.000 0.424 93 N N 4.256 122.933 118.700 -0.038 0.000 2.457 93 N HA 0.356 5.096 4.740 -0.000 0.000 0.250 93 N C -1.354 174.131 175.510 -0.041 0.000 0.982 93 N CA -0.392 52.642 53.050 -0.028 0.000 0.941 93 N CB 1.627 40.121 38.487 0.013 0.000 1.120 93 N HN 0.573 nan 8.380 nan 0.000 0.505 94 L N 3.774 124.943 121.223 -0.090 0.000 2.301 94 L HA 0.451 4.791 4.340 -0.000 0.000 0.278 94 L C 1.024 177.882 176.870 -0.020 0.000 1.022 94 L CA 0.100 54.867 54.840 -0.121 0.000 0.854 94 L CB 0.676 42.518 42.059 -0.362 0.000 1.226 94 L HN 0.749 nan 8.230 nan 0.000 0.429 95 G N 3.350 112.195 108.800 0.075 0.000 2.283 95 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.280 95 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.280 95 G C 1.010 175.961 174.900 0.086 0.000 1.029 95 G CA 0.656 45.829 45.100 0.122 0.000 0.840 95 G HN 1.908 nan 8.290 nan 0.000 0.505 96 G N -2.041 106.791 108.800 0.053 0.000 2.213 96 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.236 96 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.236 96 G C 0.397 175.313 174.900 0.028 0.000 0.991 96 G CA 0.294 45.420 45.100 0.043 0.000 0.629 96 G HN 1.358 nan 8.290 nan 0.000 0.517 97 L N 1.155 122.385 121.223 0.012 0.000 2.260 97 L HA 0.617 4.957 4.340 -0.000 0.000 0.289 97 L C 0.312 177.162 176.870 -0.033 0.000 1.057 97 L CA -0.932 53.904 54.840 -0.008 0.000 0.811 97 L CB 1.381 43.429 42.059 -0.018 0.000 1.184 97 L HN 0.141 nan 8.230 nan 0.000 0.429 98 L N 6.033 127.244 121.223 -0.020 0.000 2.268 98 L HA 0.400 4.740 4.340 -0.000 0.000 0.289 98 L C -0.103 176.742 176.870 -0.041 0.000 1.064 98 L CA 0.144 54.968 54.840 -0.026 0.000 0.824 98 L CB 0.410 42.465 42.059 -0.008 0.000 1.202 98 L HN 0.374 nan 8.230 nan 0.000 0.433 99 I N 5.682 126.212 120.570 -0.067 0.000 2.396 99 I HA 0.164 4.334 4.170 -0.000 0.000 0.289 99 I C 0.323 176.404 176.117 -0.059 0.000 1.056 99 I CA -0.167 61.087 61.300 -0.076 0.000 1.365 99 I CB 0.178 38.108 38.000 -0.117 0.000 1.407 99 I HN 0.487 nan 8.210 nan 0.000 0.509 100 K N 4.808 125.180 120.400 -0.046 0.000 2.172 100 K HA 0.387 4.707 4.320 -0.000 0.000 0.276 100 K C 0.763 177.334 176.600 -0.047 0.000 1.013 100 K CA -0.292 55.972 56.287 -0.037 0.000 0.913 100 K CB 1.412 33.897 32.500 -0.024 0.000 1.055 100 K HN 0.915 nan 8.250 nan 0.000 0.461 101 G N 2.177 110.948 108.800 -0.048 0.000 2.295 101 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.287 101 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.287 101 G C -0.016 174.837 174.900 -0.079 0.000 1.055 101 G CA 0.340 45.404 45.100 -0.059 0.000 0.922 101 G HN 0.570 nan 8.290 nan 0.000 0.503 102 Q N 0.442 120.185 119.800 -0.096 0.000 2.352 102 Q HA 0.535 4.875 4.340 -0.000 0.000 0.260 102 Q C 0.622 176.540 176.000 -0.137 0.000 0.976 102 Q CA 0.359 56.088 55.803 -0.123 0.000 0.881 102 Q CB 0.515 29.162 28.738 -0.151 0.000 1.235 102 Q HN 0.231 nan 8.270 nan 0.000 0.419 103 T N 5.776 120.247 114.554 -0.139 0.000 2.779 103 T HA 0.427 4.777 4.350 -0.000 0.000 0.296 103 T C 0.047 174.628 174.700 -0.199 0.000 0.938 103 T CA -0.198 61.812 62.100 -0.149 0.000 1.119 103 T CB -0.402 68.388 68.868 -0.129 0.000 0.891 103 T HN 0.567 nan 8.240 nan 0.000 0.526 104 I N 0.257 120.694 120.570 -0.221 0.000 2.693 104 I HA 0.700 4.870 4.170 -0.000 0.000 0.303 104 I C -0.501 175.441 176.117 -0.293 0.000 1.025 104 I CA -1.144 59.981 61.300 -0.292 0.000 1.086 104 I CB 2.196 39.976 38.000 -0.368 0.000 1.268 104 I HN 0.392 nan 8.210 nan 0.000 0.440 105 E N 5.649 125.616 120.200 -0.388 0.000 2.155 105 E HA 0.484 4.834 4.350 -0.000 0.000 0.264 105 E C -1.284 175.238 176.600 -0.129 0.000 0.886 105 E CA -0.607 55.466 56.400 -0.545 0.000 0.752 105 E CB 2.197 31.023 29.700 -1.456 0.000 1.133 105 E HN 0.498 nan 8.360 nan 0.000 0.414 106 L N 2.497 123.850 121.223 0.216 0.000 2.265 106 L HA 0.473 4.813 4.340 -0.000 0.000 0.288 106 L C 0.414 177.603 176.870 0.532 0.000 1.058 106 L CA -0.828 54.200 54.840 0.313 0.000 0.809 106 L CB 0.928 43.138 42.059 0.251 0.000 1.179 106 L HN 0.530 nan 8.230 nan 0.000 0.429 107 A N 3.639 126.751 122.820 0.487 0.000 2.401 107 A HA 0.283 4.603 4.320 -0.000 0.000 0.259 107 A C 0.741 178.396 177.584 0.117 0.000 1.103 107 A CA -0.177 52.043 52.037 0.305 0.000 0.789 107 A CB 0.470 19.631 19.000 0.268 0.000 1.035 107 A HN 0.909 nan 8.150 nan 0.000 0.491 108 K N 0.463 120.839 120.400 -0.041 0.000 2.365 108 K HA 0.150 4.470 4.320 -0.000 0.000 0.195 108 K C -0.001 176.559 176.600 -0.067 0.000 1.079 108 K CA 0.456 56.717 56.287 -0.044 0.000 0.979 108 K CB 0.364 32.815 32.500 -0.082 0.000 0.929 108 K HN 0.624 nan 8.250 nan 0.000 0.523 109 R N 1.127 121.547 120.500 -0.134 0.000 2.626 109 R HA 0.256 4.596 4.340 -0.000 0.000 0.274 109 R C -1.162 175.056 176.300 -0.137 0.000 1.031 109 R CA -0.534 55.499 56.100 -0.112 0.000 0.898 109 R CB 1.841 32.059 30.300 -0.137 0.000 1.222 109 R HN 0.201 nan 8.270 nan 0.000 0.455 110 E N 0.614 120.798 120.200 -0.026 0.000 2.413 110 E HA 0.703 5.053 4.350 -0.000 0.000 0.277 110 E C -1.173 175.524 176.600 0.163 0.000 0.958 110 E CA -1.050 55.377 56.400 0.046 0.000 0.779 110 E CB 1.904 31.688 29.700 0.140 0.000 1.278 110 E HN 0.522 nan 8.360 nan 0.000 0.456 111 A N 1.128 124.125 122.820 0.295 0.000 2.425 111 A HA 0.497 4.817 4.320 -0.000 0.000 0.242 111 A C 1.245 178.936 177.584 0.177 0.000 1.077 111 A CA 0.372 52.528 52.037 0.199 0.000 0.781 111 A CB 0.423 19.529 19.000 0.177 0.000 1.020 111 A HN 0.905 nan 8.150 nan 0.000 0.494 112 A N 1.203 124.074 122.820 0.085 0.000 1.978 112 A HA -0.122 4.198 4.320 -0.000 0.000 0.220 112 A C 2.365 179.973 177.584 0.040 0.000 1.170 112 A CA 2.502 54.577 52.037 0.063 0.000 0.636 112 A CB -1.170 17.849 19.000 0.032 0.000 0.810 112 A HN 1.690 nan 8.150 nan 0.000 0.448 113 S N -1.120 114.560 115.700 -0.032 0.000 2.419 113 S HA -0.117 4.353 4.470 -0.000 0.000 0.233 113 S C 1.683 176.215 174.600 -0.114 0.000 1.016 113 S CA 1.345 59.472 58.200 -0.121 0.000 0.974 113 S CB -0.781 62.274 63.200 -0.243 0.000 0.786 113 S HN 0.504 nan 8.310 nan 0.000 0.492 114 F N 1.960 121.968 119.950 0.097 0.000 2.270 114 F HA 0.268 4.795 4.527 -0.000 0.000 0.295 114 F C 2.865 178.719 175.800 0.089 0.000 1.087 114 F CA 0.423 58.501 58.000 0.130 0.000 1.365 114 F CB -0.476 38.699 39.000 0.293 0.000 1.056 114 F HN 0.282 nan 8.300 nan 0.000 0.506 115 A N -1.078 121.899 122.820 0.262 0.000 2.019 115 A HA -0.148 4.172 4.320 -0.000 0.000 0.219 115 A C 2.124 179.763 177.584 0.092 0.000 1.164 115 A CA 1.996 54.130 52.037 0.162 0.000 0.644 115 A CB -0.705 18.370 19.000 0.125 0.000 0.805 115 A HN 0.274 nan 8.150 nan 0.000 0.449 116 S N -0.981 114.758 115.700 0.066 0.000 2.540 116 S HA 0.325 4.795 4.470 -0.000 0.000 0.218 116 S C 1.060 175.659 174.600 -0.001 0.000 0.977 116 S CA 0.156 58.374 58.200 0.030 0.000 0.918 116 S CB 0.141 63.357 63.200 0.025 0.000 0.806 116 S HN 0.740 nan 8.310 nan 0.000 0.496 117 G N 2.300 111.090 108.800 -0.016 0.000 2.588 117 G HA2 0.366 4.326 3.960 -0.000 0.000 0.281 117 G HA3 0.366 4.326 3.960 -0.000 0.000 0.281 117 G C -1.666 173.101 174.900 -0.222 0.000 1.236 117 G CA -0.901 44.125 45.100 -0.124 0.000 0.969 117 G HN 0.122 nan 8.290 nan 0.000 0.504 118 P HA 0.059 nan 4.420 nan 0.000 0.251 118 P C -0.092 176.862 177.300 -0.576 0.000 1.223 118 P CA 0.071 62.849 63.100 -0.536 0.000 0.796 118 P CB 0.113 31.288 31.700 -0.875 0.000 1.068 119 N N -0.652 117.795 118.700 -0.420 0.000 2.459 119 N HA 0.165 4.905 4.740 -0.000 0.000 0.288 119 N C 0.185 175.570 175.510 -0.208 0.000 1.186 119 N CA -0.626 52.190 53.050 -0.389 0.000 0.917 119 N CB 0.483 38.784 38.487 -0.310 0.000 1.219 119 N HN -0.352 nan 8.380 nan 0.000 0.525 120 D N -1.444 118.853 120.400 -0.172 0.000 2.360 120 D HA 0.248 4.888 4.640 -0.000 0.000 0.210 120 D C 0.501 176.658 176.300 -0.240 0.000 1.047 120 D CA 0.568 54.528 54.000 -0.066 0.000 0.854 120 D CB 0.349 41.230 40.800 0.135 0.000 0.936 120 D HN 0.719 nan 8.370 nan 0.000 0.514 121 G N -0.227 108.287 108.800 -0.478 0.000 2.344 121 G HA2 0.345 4.305 3.960 -0.000 0.000 0.282 121 G HA3 0.345 4.305 3.960 -0.000 0.000 0.282 121 G C -2.177 172.181 174.900 -0.904 0.000 1.281 121 G CA -0.837 43.607 45.100 -1.094 0.000 0.877 121 G HN 0.011 nan 8.290 nan 0.000 0.494 122 L N -0.023 120.537 121.223 -1.104 0.000 2.388 122 L HA 0.761 5.101 4.340 -0.000 0.000 0.264 122 L C -0.798 175.794 176.870 -0.463 0.000 0.998 122 L CA -0.856 53.617 54.840 -0.613 0.000 0.817 122 L CB 2.044 43.783 42.059 -0.534 0.000 1.338 122 L HN 0.591 nan 8.230 nan 0.000 0.414 123 L N 2.469 123.490 121.223 -0.336 0.000 2.294 123 L HA 0.660 5.000 4.340 -0.000 0.000 0.283 123 L C -0.027 176.660 176.870 -0.306 0.000 1.015 123 L CA -0.182 54.410 54.840 -0.414 0.000 0.831 123 L CB 0.701 42.340 42.059 -0.701 0.000 1.217 123 L HN 0.644 nan 8.230 nan 0.000 0.420 124 G N 5.424 114.098 108.800 -0.211 0.000 2.355 124 G HA2 0.466 4.426 3.960 -0.000 0.000 0.276 124 G HA3 0.466 4.426 3.960 -0.000 0.000 0.276 124 G C 0.229 175.052 174.900 -0.128 0.000 1.198 124 G CA -0.377 44.669 45.100 -0.090 0.000 0.876 124 G HN 0.730 nan 8.290 nan 0.000 0.478 125 L N 3.018 124.203 121.223 -0.065 0.000 3.014 125 L HA 0.278 4.618 4.340 -0.000 0.000 0.263 125 L C 1.591 178.576 176.870 0.191 0.000 1.207 125 L CA -0.390 54.413 54.840 -0.060 0.000 1.017 125 L CB 0.348 42.252 42.059 -0.258 0.000 1.360 125 L HN 0.632 nan 8.230 nan 0.000 0.560 126 G N -0.465 108.440 108.800 0.176 0.000 2.535 126 G HA2 0.342 4.302 3.960 -0.000 0.000 0.282 126 G HA3 0.342 4.302 3.960 -0.000 0.000 0.282 126 G C -0.535 174.300 174.900 -0.107 0.000 1.350 126 G CA -0.423 44.798 45.100 0.202 0.000 1.039 126 G HN -0.103 nan 8.290 nan 0.000 0.509 127 F N -0.261 119.644 119.950 -0.075 0.000 2.380 127 F HA 0.193 4.720 4.527 -0.000 0.000 0.325 127 F C 1.719 177.464 175.800 -0.093 0.000 1.136 127 F CA -0.208 57.712 58.000 -0.133 0.000 1.171 127 F CB 1.169 40.016 39.000 -0.255 0.000 1.230 127 F HN 0.527 nan 8.300 nan 0.000 0.554 128 D N -1.792 118.669 120.400 0.101 0.000 2.378 128 D HA -0.125 4.515 4.640 -0.000 0.000 0.227 128 D C 1.570 177.869 176.300 -0.002 0.000 1.012 128 D CA 1.003 55.018 54.000 0.024 0.000 0.905 128 D CB -1.191 39.615 40.800 0.010 0.000 0.895 128 D HN 0.577 nan 8.370 nan 0.000 0.532 129 T N -1.210 113.340 114.554 -0.007 0.000 3.113 129 T HA -0.042 4.308 4.350 -0.000 0.000 0.263 129 T C 1.689 176.333 174.700 -0.092 0.000 1.143 129 T CA 0.533 62.594 62.100 -0.066 0.000 1.090 129 T CB -0.727 68.076 68.868 -0.110 0.000 0.922 129 T HN 0.550 nan 8.240 nan 0.000 0.521 130 I N 0.059 120.579 120.570 -0.083 0.000 3.936 130 I HA 0.344 4.514 4.170 -0.000 0.000 0.330 130 I C 0.289 176.379 176.117 -0.045 0.000 1.509 130 I CA -0.963 60.277 61.300 -0.100 0.000 1.126 130 I CB -0.305 37.583 38.000 -0.186 0.000 1.115 130 I HN -0.004 nan 8.210 nan 0.000 0.424 131 T N -1.019 113.514 114.554 -0.034 0.000 2.932 131 T HA 0.074 4.424 4.350 -0.000 0.000 0.312 131 T C 1.510 176.196 174.700 -0.022 0.000 1.071 131 T CA 0.368 62.451 62.100 -0.028 0.000 1.128 131 T CB 1.165 70.009 68.868 -0.040 0.000 0.984 131 T HN 0.448 nan 8.240 nan 0.000 0.549 132 T N -0.629 113.919 114.554 -0.009 0.000 2.995 132 T HA 0.075 4.425 4.350 -0.000 0.000 0.269 132 T C 0.632 175.343 174.700 0.017 0.000 1.091 132 T CA 0.126 62.233 62.100 0.013 0.000 1.128 132 T CB -0.143 68.757 68.868 0.052 0.000 0.891 132 T HN 0.474 nan 8.240 nan 0.000 0.492 133 V N 1.811 121.729 119.914 0.006 0.000 2.417 133 V HA 0.450 4.570 4.120 -0.000 0.000 0.291 133 V C 0.339 176.425 176.094 -0.013 0.000 1.024 133 V CA -1.315 60.989 62.300 0.008 0.000 0.861 133 V CB 1.449 33.283 31.823 0.019 0.000 0.985 133 V HN 0.331 nan 8.190 nan 0.000 0.436 134 R N 2.591 123.083 120.500 -0.013 0.000 2.590 134 R HA 0.432 4.772 4.340 -0.000 0.000 0.274 134 R C 1.279 177.565 176.300 -0.023 0.000 1.061 134 R CA 1.274 57.361 56.100 -0.021 0.000 1.081 134 R CB 0.433 30.721 30.300 -0.019 0.000 0.984 134 R HN 1.128 nan 8.270 nan 0.000 0.448 135 G N 1.871 110.655 108.800 -0.027 0.000 2.175 135 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 135 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 135 G C -0.138 174.740 174.900 -0.036 0.000 0.982 135 G CA 0.009 45.092 45.100 -0.029 0.000 0.641 135 G HN 0.511 nan 8.290 nan 0.000 0.527 136 V N 2.561 122.449 119.914 -0.042 0.000 2.470 136 V HA 0.388 4.508 4.120 -0.000 0.000 0.276 136 V C 0.449 176.509 176.094 -0.057 0.000 1.040 136 V CA -0.396 61.869 62.300 -0.058 0.000 1.008 136 V CB 1.416 33.195 31.823 -0.072 0.000 0.990 136 V HN 0.199 nan 8.190 nan 0.000 0.477 137 K N 3.584 123.947 120.400 -0.061 0.000 2.234 137 K HA 0.363 4.683 4.320 -0.000 0.000 0.282 137 K C 0.534 177.088 176.600 -0.077 0.000 1.039 137 K CA -0.201 56.052 56.287 -0.055 0.000 0.928 137 K CB 1.428 33.899 32.500 -0.048 0.000 1.039 137 K HN 0.889 nan 8.250 nan 0.000 0.470 138 T N -0.340 114.171 114.554 -0.071 0.000 2.788 138 T HA 0.175 4.525 4.350 -0.000 0.000 0.287 138 T C -1.676 172.952 174.700 -0.120 0.000 1.007 138 T CA -1.463 60.577 62.100 -0.101 0.000 1.005 138 T CB 0.604 69.423 68.868 -0.082 0.000 1.012 138 T HN 0.159 nan 8.240 nan 0.000 0.530 139 P HA -0.088 nan 4.420 nan 0.000 0.215 139 P C 1.918 179.121 177.300 -0.162 0.000 1.153 139 P CA 1.108 64.081 63.100 -0.212 0.000 0.853 139 P CB -0.062 31.442 31.700 -0.326 0.000 0.788 140 M N -0.734 118.797 119.600 -0.114 0.000 2.117 140 M HA -0.141 4.339 4.480 -0.000 0.000 0.262 140 M C 1.451 177.761 176.300 0.017 0.000 1.065 140 M CA 1.774 57.071 55.300 -0.005 0.000 1.114 140 M CB -1.577 31.078 32.600 0.091 0.000 1.361 140 M HN -0.059 nan 8.290 nan 0.000 0.408 141 D N 0.455 120.852 120.400 -0.005 0.000 2.123 141 D HA -0.152 4.488 4.640 -0.000 0.000 0.196 141 D C 1.704 178.000 176.300 -0.007 0.000 0.992 141 D CA 1.115 55.119 54.000 0.006 0.000 0.833 141 D CB -0.451 40.344 40.800 -0.009 0.000 0.954 141 D HN 0.321 nan 8.370 nan 0.000 0.455 142 N N 0.215 118.893 118.700 -0.037 0.000 2.216 142 N HA -0.036 4.704 4.740 -0.000 0.000 0.183 142 N C 2.108 177.598 175.510 -0.032 0.000 1.017 142 N CA 0.243 53.267 53.050 -0.043 0.000 0.861 142 N CB -0.233 38.211 38.487 -0.071 0.000 0.986 142 N HN 0.250 nan 8.380 nan 0.000 0.428 143 L N 0.649 121.850 121.223 -0.036 0.000 2.083 143 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 143 L C 2.098 178.986 176.870 0.030 0.000 1.083 143 L CA 0.904 55.737 54.840 -0.012 0.000 0.752 143 L CB -0.348 41.708 42.059 -0.006 0.000 0.899 143 L HN 0.086 nan 8.230 nan 0.000 0.433 144 I N -0.540 120.057 120.570 0.045 0.000 2.163 144 I HA -0.268 3.902 4.170 -0.000 0.000 0.240 144 I C 2.807 178.947 176.117 0.038 0.000 1.081 144 I CA 1.586 62.922 61.300 0.059 0.000 1.353 144 I CB -0.410 37.635 38.000 0.076 0.000 1.054 144 I HN 0.300 nan 8.210 nan 0.000 0.407 145 S N 0.353 116.067 115.700 0.023 0.000 2.423 145 S HA -0.199 4.271 4.470 -0.000 0.000 0.231 145 S C 1.787 176.392 174.600 0.009 0.000 1.014 145 S CA 0.930 59.138 58.200 0.014 0.000 0.965 145 S CB -0.425 62.779 63.200 0.006 0.000 0.785 145 S HN 0.517 nan 8.310 nan 0.000 0.495 146 Q N 0.418 120.221 119.800 0.005 0.000 2.403 146 Q HA 0.301 4.641 4.340 -0.000 0.000 0.203 146 Q C 1.218 177.224 176.000 0.011 0.000 0.932 146 Q CA 0.210 56.014 55.803 0.002 0.000 0.945 146 Q CB 0.056 28.788 28.738 -0.010 0.000 1.045 146 Q HN 0.789 nan 8.270 nan 0.000 0.511 147 G N 1.076 109.888 108.800 0.021 0.000 2.153 147 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.252 147 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.252 147 G C 0.611 175.532 174.900 0.035 0.000 0.994 147 G CA 0.292 45.410 45.100 0.030 0.000 0.698 147 G HN 0.383 nan 8.290 nan 0.000 0.521 148 L N -0.190 121.052 121.223 0.032 0.000 2.291 148 L HA 0.267 4.607 4.340 -0.000 0.000 0.214 148 L C 1.699 178.609 176.870 0.067 0.000 1.120 148 L CA 1.163 56.026 54.840 0.037 0.000 0.799 148 L CB -0.247 41.820 42.059 0.014 0.000 0.925 148 L HN 0.647 nan 8.230 nan 0.000 0.446 149 I N -4.910 115.710 120.570 0.083 0.000 2.689 149 I HA 0.342 4.512 4.170 -0.000 0.000 0.299 149 I C 0.785 176.961 176.117 0.097 0.000 1.059 149 I CA -0.567 60.803 61.300 0.116 0.000 1.055 149 I CB 2.066 40.169 38.000 0.173 0.000 1.243 149 I HN -0.152 nan 8.210 nan 0.000 0.425 150 S N 3.251 119.008 115.700 0.095 0.000 2.511 150 S HA 0.358 4.828 4.470 -0.000 0.000 0.214 150 S C 0.636 175.290 174.600 0.089 0.000 0.997 150 S CA -0.413 57.834 58.200 0.079 0.000 0.908 150 S CB -0.037 63.200 63.200 0.062 0.000 0.803 150 S HN 0.778 nan 8.310 nan 0.000 0.504 151 R N 1.928 122.496 120.500 0.112 0.000 2.561 151 R HA 0.424 4.764 4.340 -0.000 0.000 0.297 151 R C -2.972 173.423 176.300 0.158 0.000 0.969 151 R CA -2.057 54.118 56.100 0.124 0.000 0.879 151 R CB 1.610 31.985 30.300 0.124 0.000 1.178 151 R HN 0.031 nan 8.270 nan 0.000 0.445 152 P HA 0.054 nan 4.420 nan 0.000 0.228 152 P C -0.664 176.780 177.300 0.240 0.000 1.748 152 P CA 0.301 63.522 63.100 0.201 0.000 0.909 152 P CB -0.359 31.447 31.700 0.178 0.000 1.882 153 I N -1.743 118.972 120.570 0.242 0.000 3.042 153 I HA 0.805 4.975 4.170 -0.000 0.000 0.310 153 I C -1.315 174.971 176.117 0.282 0.000 1.117 153 I CA -1.935 59.480 61.300 0.191 0.000 1.003 153 I CB 2.387 40.473 38.000 0.143 0.000 1.228 153 I HN -0.156 nan 8.210 nan 0.000 0.443 154 F N 0.694 120.685 119.950 0.068 0.000 2.588 154 F HA 0.863 5.390 4.527 0.000 0.000 0.314 154 F C -0.347 175.401 175.800 -0.086 0.000 1.134 154 F CA -0.929 57.006 58.000 -0.108 0.000 0.961 154 F CB 1.066 39.838 39.000 -0.380 0.000 1.239 154 F HN 0.662 nan 8.300 nan 0.000 0.448 155 G N 2.003 110.827 108.800 0.040 0.000 2.348 155 G HA2 0.590 4.550 3.960 -0.000 0.000 0.312 155 G HA3 0.590 4.550 3.960 -0.000 0.000 0.312 155 G C -1.661 173.057 174.900 -0.303 0.000 1.126 155 G CA -0.999 44.067 45.100 -0.058 0.000 0.865 155 G HN 0.694 nan 8.290 nan 0.000 0.474 156 V N 2.571 122.052 119.914 -0.721 0.000 2.444 156 V HA 0.378 4.498 4.120 -0.000 0.000 0.294 156 V C -1.165 174.446 176.094 -0.805 0.000 1.022 156 V CA -0.842 60.972 62.300 -0.810 0.000 0.850 156 V CB 1.258 32.664 31.823 -0.694 0.000 0.992 156 V HN 0.749 nan 8.190 nan 0.000 0.426 157 Y N 5.942 125.939 120.300 -0.505 0.000 2.328 157 Y HA 0.752 5.302 4.550 0.000 0.000 0.336 157 Y C -1.065 174.694 175.900 -0.236 0.000 0.960 157 Y CA -0.858 57.136 58.100 -0.176 0.000 1.134 157 Y CB 1.418 39.983 38.460 0.176 0.000 1.166 157 Y HN 0.536 nan 8.280 nan 0.000 0.464 158 L N 7.109 127.800 121.223 -0.886 0.000 2.325 158 L HA 0.623 4.963 4.340 -0.000 0.000 0.281 158 L C 0.591 176.899 176.870 -0.936 0.000 1.004 158 L CA -0.911 53.336 54.840 -0.989 0.000 0.823 158 L CB 1.611 43.061 42.059 -1.015 0.000 1.236 158 L HN 0.881 nan 8.230 nan 0.000 0.415 159 G N 2.461 110.873 108.800 -0.647 0.000 2.547 159 G HA2 0.436 4.396 3.960 -0.000 0.000 0.291 159 G HA3 0.436 4.396 3.960 -0.000 0.000 0.291 159 G C -0.675 174.243 174.900 0.031 0.000 1.211 159 G CA -0.566 44.362 45.100 -0.287 0.000 0.950 159 G HN 0.519 nan 8.290 nan 0.000 0.504 160 K N 0.112 120.548 120.400 0.061 0.000 2.206 160 K HA 0.463 4.783 4.320 -0.000 0.000 0.264 160 K C 0.983 177.621 176.600 0.062 0.000 0.967 160 K CA -0.395 55.942 56.287 0.083 0.000 0.844 160 K CB 2.070 34.611 32.500 0.068 0.000 1.099 160 K HN 0.397 nan 8.250 nan 0.000 0.441 161 A N 3.795 126.640 122.820 0.041 0.000 1.940 161 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 161 A C 1.953 179.543 177.584 0.009 0.000 1.176 161 A CA 1.800 53.839 52.037 0.003 0.000 0.631 161 A CB -0.479 18.499 19.000 -0.036 0.000 0.814 161 A HN 0.902 nan 8.150 nan 0.000 0.446 162 K N -0.269 120.142 120.400 0.018 0.000 2.211 162 K HA -0.137 4.183 4.320 -0.000 0.000 0.204 162 K C 0.673 177.287 176.600 0.023 0.000 1.047 162 K CA 1.843 58.139 56.287 0.016 0.000 0.935 162 K CB -0.470 32.042 32.500 0.019 0.000 0.728 162 K HN 0.582 nan 8.250 nan 0.000 0.452 163 N N -0.113 118.610 118.700 0.038 0.000 2.279 163 N HA 0.156 4.896 4.740 -0.000 0.000 0.226 163 N C 0.079 175.618 175.510 0.049 0.000 1.126 163 N CA 0.082 53.160 53.050 0.047 0.000 0.846 163 N CB 1.274 39.801 38.487 0.067 0.000 1.050 163 N HN 0.492 nan 8.380 nan 0.000 0.502 164 G N -0.024 108.798 108.800 0.036 0.000 2.201 164 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.212 164 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.212 164 G C 0.647 175.570 174.900 0.038 0.000 0.994 164 G CA -0.228 44.893 45.100 0.035 0.000 0.644 164 G HN 0.713 nan 8.290 nan 0.000 0.508 165 G N -0.378 108.450 108.800 0.046 0.000 2.528 165 G HA2 0.410 4.370 3.960 -0.000 0.000 0.262 165 G HA3 0.410 4.370 3.960 -0.000 0.000 0.262 165 G C 1.305 176.250 174.900 0.077 0.000 1.200 165 G CA 1.712 46.840 45.100 0.046 0.000 0.951 165 G HN 2.763 nan 8.290 nan 0.000 0.566 166 G N -1.901 106.936 108.800 0.062 0.000 2.693 166 G HA2 0.506 4.466 3.960 -0.000 0.000 0.226 166 G HA3 0.506 4.466 3.960 -0.000 0.000 0.226 166 G C 1.099 176.039 174.900 0.067 0.000 1.354 166 G CA 0.847 45.993 45.100 0.077 0.000 0.873 166 G HN 3.229 nan 8.290 nan 0.000 0.562 167 G N -1.569 107.268 108.800 0.061 0.000 2.352 167 G HA2 0.655 4.615 3.960 -0.000 0.000 0.302 167 G HA3 0.655 4.615 3.960 -0.000 0.000 0.302 167 G C -1.202 173.785 174.900 0.146 0.000 1.370 167 G CA 0.710 45.765 45.100 -0.075 0.000 0.918 167 G HN 1.581 nan 8.290 nan 0.000 0.610 168 E N -0.848 119.461 120.200 0.181 0.000 2.347 168 E HA 0.562 4.912 4.350 -0.000 0.000 0.285 168 E C -1.906 174.798 176.600 0.173 0.000 0.925 168 E CA -0.699 55.835 56.400 0.223 0.000 0.779 168 E CB 1.682 31.545 29.700 0.271 0.000 1.233 168 E HN 0.479 nan 8.360 nan 0.000 0.414 169 Y N 2.960 123.279 120.300 0.031 0.000 2.377 169 Y HA 0.547 5.097 4.550 0.000 0.000 0.339 169 Y C -0.115 175.781 175.900 -0.008 0.000 1.011 169 Y CA -0.664 57.420 58.100 -0.026 0.000 1.093 169 Y CB 1.454 39.892 38.460 -0.038 0.000 1.201 169 Y HN 0.401 nan 8.280 nan 0.000 0.455 170 I N 4.434 125.032 120.570 0.048 0.000 2.411 170 I HA 0.257 4.427 4.170 -0.000 0.000 0.284 170 I C -1.257 174.851 176.117 -0.016 0.000 1.012 170 I CA -0.580 60.782 61.300 0.103 0.000 1.119 170 I CB 0.959 39.062 38.000 0.171 0.000 1.261 170 I HN 0.389 nan 8.210 nan 0.000 0.448 171 F N 4.566 124.672 119.950 0.260 0.000 2.421 171 F HA 0.462 4.989 4.527 0.000 0.000 0.358 171 F C 1.352 177.270 175.800 0.197 0.000 1.115 171 F CA 0.164 58.308 58.000 0.240 0.000 1.160 171 F CB 1.155 40.244 39.000 0.148 0.000 1.123 171 F HN 0.741 nan 8.300 nan 0.000 0.508 172 G N 1.796 110.791 108.800 0.325 0.000 2.159 172 G HA2 0.086 4.046 3.960 -0.000 0.000 0.227 172 G HA3 0.086 4.046 3.960 -0.000 0.000 0.227 172 G C 0.127 175.134 174.900 0.177 0.000 0.986 172 G CA -0.337 44.904 45.100 0.236 0.000 0.651 172 G HN 1.317 nan 8.290 nan 0.000 0.523 173 G N -1.220 107.693 108.800 0.188 0.000 2.554 173 G HA2 0.871 4.831 3.960 -0.000 0.000 0.306 173 G HA3 0.871 4.831 3.960 -0.000 0.000 0.306 173 G C -1.036 174.016 174.900 0.252 0.000 1.320 173 G CA 0.047 45.224 45.100 0.129 0.000 0.800 173 G HN 1.633 nan 8.290 nan 0.000 0.481 174 Y N -1.507 118.881 120.300 0.146 0.000 2.655 174 Y HA 0.791 5.341 4.550 -0.000 0.000 0.336 174 Y C -1.789 174.200 175.900 0.149 0.000 1.154 174 Y CA -1.486 56.750 58.100 0.227 0.000 1.055 174 Y CB 2.158 40.805 38.460 0.312 0.000 1.295 174 Y HN 0.529 nan 8.280 nan 0.000 0.465 175 D N 0.561 121.170 120.400 0.349 0.000 2.471 175 D HA 0.245 4.885 4.640 -0.000 0.000 0.245 175 D C 0.251 176.442 176.300 -0.182 0.000 1.116 175 D CA -0.305 53.715 54.000 0.034 0.000 0.853 175 D CB 1.742 42.562 40.800 0.033 0.000 1.123 175 D HN 0.699 nan 8.370 nan 0.000 0.540 176 S N 1.364 116.892 115.700 -0.286 0.000 2.603 176 S HA -0.133 4.337 4.470 -0.000 0.000 0.229 176 S C 1.669 175.776 174.600 -0.820 0.000 0.972 176 S CA 0.967 58.633 58.200 -0.891 0.000 0.935 176 S CB -0.592 62.242 63.200 -0.609 0.000 0.769 176 S HN 0.551 nan 8.310 nan 0.000 0.536 177 T N -0.514 113.752 114.554 -0.480 0.000 3.023 177 T HA 0.139 4.489 4.350 -0.000 0.000 0.266 177 T C 1.498 175.949 174.700 -0.415 0.000 1.093 177 T CA 0.322 62.196 62.100 -0.377 0.000 1.129 177 T CB -0.239 68.482 68.868 -0.244 0.000 0.899 177 T HN 0.197 nan 8.240 nan 0.000 0.491 178 K N 1.135 121.239 120.400 -0.494 0.000 2.487 178 K HA 0.264 4.584 4.320 -0.000 0.000 0.192 178 K C 0.211 176.673 176.600 -0.231 0.000 1.027 178 K CA 0.031 56.057 56.287 -0.435 0.000 1.054 178 K CB -0.293 31.955 32.500 -0.420 0.000 0.824 178 K HN 0.741 nan 8.250 nan 0.000 0.510 179 F N -0.310 119.451 119.950 -0.314 0.000 2.664 179 F HA 0.528 5.055 4.527 -0.000 0.000 0.317 179 F C -0.898 174.831 175.800 -0.119 0.000 1.108 179 F CA -1.597 56.294 58.000 -0.181 0.000 0.957 179 F CB 1.143 40.016 39.000 -0.213 0.000 1.365 179 F HN -0.290 nan 8.300 nan 0.000 0.475 180 K N 1.288 121.817 120.400 0.215 0.000 2.259 180 K HA 0.805 5.125 4.320 -0.000 0.000 0.249 180 K C 0.069 176.786 176.600 0.195 0.000 0.942 180 K CA -0.481 55.867 56.287 0.102 0.000 0.816 180 K CB 1.647 34.170 32.500 0.039 0.000 1.155 180 K HN 1.556 nan 8.250 nan 0.000 0.428 181 G N 1.436 110.305 108.800 0.116 0.000 2.593 181 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.237 181 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.237 181 G C -0.829 174.190 174.900 0.197 0.000 1.312 181 G CA -0.327 44.841 45.100 0.114 0.000 0.896 181 G HN 0.659 nan 8.290 nan 0.000 0.574 182 S N -0.294 115.485 115.700 0.131 0.000 2.585 182 S HA 0.633 5.103 4.470 -0.000 0.000 0.277 182 S C 0.695 175.328 174.600 0.054 0.000 1.241 182 S CA -0.553 57.719 58.200 0.120 0.000 1.041 182 S CB 1.228 64.467 63.200 0.064 0.000 0.987 182 S HN 0.628 nan 8.310 nan 0.000 0.512 183 L N 2.101 123.307 121.223 -0.028 0.000 2.417 183 L HA 0.294 4.634 4.340 -0.000 0.000 0.268 183 L C 0.392 177.227 176.870 -0.057 0.000 1.158 183 L CA -0.091 54.641 54.840 -0.180 0.000 0.819 183 L CB 0.601 42.454 42.059 -0.343 0.000 1.112 183 L HN 0.539 nan 8.230 nan 0.000 0.458 184 T N 0.895 115.441 114.554 -0.013 0.000 2.771 184 T HA 0.256 4.606 4.350 -0.000 0.000 0.281 184 T C -0.022 174.659 174.700 -0.032 0.000 0.982 184 T CA -0.513 61.617 62.100 0.050 0.000 0.978 184 T CB 1.173 70.193 68.868 0.254 0.000 0.930 184 T HN 0.498 nan 8.240 nan 0.000 0.447 185 T N 3.268 117.803 114.554 -0.031 0.000 2.832 185 T HA 0.478 4.828 4.350 -0.000 0.000 0.296 185 T C -0.114 174.560 174.700 -0.043 0.000 0.968 185 T CA -0.432 61.634 62.100 -0.056 0.000 1.107 185 T CB 0.588 69.436 68.868 -0.033 0.000 0.916 185 T HN 0.333 nan 8.240 nan 0.000 0.517 186 V N 6.549 126.421 119.914 -0.069 0.000 2.577 186 V HA 0.396 4.516 4.120 -0.000 0.000 0.303 186 V C -2.232 173.840 176.094 -0.036 0.000 1.042 186 V CA -2.177 60.088 62.300 -0.058 0.000 0.872 186 V CB 1.898 33.660 31.823 -0.101 0.000 0.998 186 V HN 0.714 nan 8.190 nan 0.000 0.423 187 P HA 0.293 nan 4.420 nan 0.000 0.271 187 P C -0.949 176.354 177.300 0.005 0.000 1.218 187 P CA -0.068 63.028 63.100 -0.006 0.000 0.780 187 P CB 1.165 32.855 31.700 -0.017 0.000 0.901 188 I N 2.295 122.883 120.570 0.029 0.000 2.493 188 I HA 0.224 4.394 4.170 -0.000 0.000 0.298 188 I C 0.272 176.357 176.117 -0.052 0.000 0.998 188 I CA -0.428 60.900 61.300 0.047 0.000 1.137 188 I CB 1.595 39.703 38.000 0.179 0.000 1.310 188 I HN 0.330 nan 8.210 nan 0.000 0.445 189 D N 5.140 125.500 120.400 -0.067 0.000 2.412 189 D HA 0.135 4.775 4.640 -0.000 0.000 0.224 189 D C 0.410 176.575 176.300 -0.224 0.000 1.093 189 D CA -0.305 53.617 54.000 -0.130 0.000 0.850 189 D CB 0.532 41.281 40.800 -0.085 0.000 1.046 189 D HN 0.450 nan 8.370 nan 0.000 0.507 190 N N 1.815 120.266 118.700 -0.415 0.000 2.251 190 N HA -0.078 4.662 4.740 -0.000 0.000 0.217 190 N C 0.979 176.191 175.510 -0.497 0.000 1.124 190 N CA -0.056 52.572 53.050 -0.705 0.000 0.843 190 N CB -0.028 37.480 38.487 -1.631 0.000 1.024 190 N HN 0.226 nan 8.380 nan 0.000 0.501 191 S N 0.749 116.261 115.700 -0.314 0.000 2.419 191 S HA -0.093 4.377 4.470 -0.000 0.000 0.235 191 S C 1.533 175.978 174.600 -0.259 0.000 1.019 191 S CA 0.467 58.519 58.200 -0.247 0.000 0.982 191 S CB -0.253 62.845 63.200 -0.170 0.000 0.789 191 S HN 0.338 nan 8.310 nan 0.000 0.490 192 R N 0.379 120.707 120.500 -0.286 0.000 2.393 192 R HA 0.298 4.638 4.340 -0.000 0.000 0.244 192 R C 1.363 177.276 176.300 -0.645 0.000 0.920 192 R CA 0.401 56.248 56.100 -0.423 0.000 1.076 192 R CB 0.246 30.306 30.300 -0.399 0.000 1.119 192 R HN 0.595 nan 8.270 nan 0.000 0.524 193 G N 0.306 108.836 108.800 -0.449 0.000 2.176 193 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.253 193 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.253 193 G C -0.189 174.633 174.900 -0.129 0.000 0.979 193 G CA -0.166 44.725 45.100 -0.348 0.000 0.641 193 G HN 0.149 nan 8.290 nan 0.000 0.530 194 W N -0.936 120.366 121.300 0.004 0.000 2.703 194 W HA 0.718 5.378 4.660 -0.000 0.000 0.359 194 W C -0.372 176.212 176.519 0.107 0.000 1.168 194 W CA -2.132 55.279 57.345 0.111 0.000 1.177 194 W CB 0.357 29.843 29.460 0.042 0.000 1.434 194 W HN 0.064 nan 8.180 nan 0.000 0.618 195 W N 1.712 123.344 121.300 0.554 0.000 2.072 195 W HA 0.450 5.110 4.660 -0.000 0.000 0.413 195 W C 0.813 177.464 176.519 0.221 0.000 0.865 195 W CA -0.280 57.328 57.345 0.438 0.000 1.579 195 W CB -0.096 29.661 29.460 0.495 0.000 1.720 195 W HN 0.178 nan 8.180 nan 0.000 0.301 196 G N 3.040 111.993 108.800 0.255 0.000 2.372 196 G HA2 0.618 4.578 3.960 -0.000 0.000 0.283 196 G HA3 0.618 4.578 3.960 -0.000 0.000 0.283 196 G C -0.568 174.367 174.900 0.059 0.000 1.177 196 G CA -0.554 44.613 45.100 0.112 0.000 0.842 196 G HN 0.474 nan 8.290 nan 0.000 0.503 197 I N -1.566 119.005 120.570 0.001 0.000 3.174 197 I HA 0.754 4.924 4.170 -0.000 0.000 0.313 197 I C -0.498 175.542 176.117 -0.127 0.000 1.155 197 I CA -1.036 60.228 61.300 -0.061 0.000 0.977 197 I CB 2.455 40.398 38.000 -0.094 0.000 1.248 197 I HN 0.270 nan 8.210 nan 0.000 0.453 198 T N 2.466 116.924 114.554 -0.160 0.000 2.779 198 T HA 0.549 4.899 4.350 -0.000 0.000 0.280 198 T C -0.456 174.042 174.700 -0.336 0.000 0.987 198 T CA -0.438 61.524 62.100 -0.230 0.000 0.966 198 T CB 1.669 70.448 68.868 -0.148 0.000 0.933 198 T HN 0.403 nan 8.240 nan 0.000 0.442 199 V N 3.850 123.397 119.914 -0.613 0.000 2.407 199 V HA 0.185 4.305 4.120 -0.000 0.000 0.278 199 V C 0.792 176.584 176.094 -0.503 0.000 1.037 199 V CA -0.466 61.401 62.300 -0.722 0.000 0.900 199 V CB 1.480 32.438 31.823 -1.442 0.000 0.983 199 V HN 0.871 nan 8.190 nan 0.000 0.459 200 D N 3.811 124.061 120.400 -0.249 0.000 2.144 200 D HA -0.016 4.624 4.640 -0.000 0.000 0.200 200 D C 0.958 177.208 176.300 -0.084 0.000 0.978 200 D CA 1.124 55.046 54.000 -0.129 0.000 0.833 200 D CB 0.351 41.119 40.800 -0.053 0.000 0.961 200 D HN 0.740 nan 8.370 nan 0.000 0.470 201 R N -1.410 119.050 120.500 -0.067 0.000 2.774 201 R HA 0.626 4.966 4.340 -0.000 0.000 0.279 201 R C -2.060 174.301 176.300 0.102 0.000 1.022 201 R CA -0.940 55.182 56.100 0.037 0.000 0.855 201 R CB 0.881 31.207 30.300 0.044 0.000 1.279 201 R HN -0.115 nan 8.270 nan 0.000 0.485 202 A N 0.768 123.690 122.820 0.170 0.000 2.374 202 A HA 0.729 5.049 4.320 -0.000 0.000 0.305 202 A C -0.751 176.930 177.584 0.163 0.000 1.053 202 A CA -0.358 51.843 52.037 0.273 0.000 0.726 202 A CB 1.911 21.129 19.000 0.363 0.000 1.229 202 A HN 0.890 nan 8.150 nan 0.000 0.431 203 T N -1.366 113.283 114.554 0.159 0.000 2.906 203 T HA 0.720 5.070 4.350 -0.000 0.000 0.295 203 T C -1.038 173.692 174.700 0.051 0.000 1.061 203 T CA -0.712 61.432 62.100 0.074 0.000 1.000 203 T CB 1.560 70.465 68.868 0.060 0.000 1.103 203 T HN 0.853 nan 8.240 nan 0.000 0.486 204 V N 2.665 122.566 119.914 -0.020 0.000 2.380 204 V HA 0.697 4.817 4.120 -0.000 0.000 0.286 204 V C 1.196 177.258 176.094 -0.054 0.000 1.015 204 V CA 0.386 62.643 62.300 -0.071 0.000 0.834 204 V CB 0.290 31.948 31.823 -0.276 0.000 1.009 204 V HN 1.604 nan 8.190 nan 0.000 0.428 205 G N 5.204 114.002 108.800 -0.004 0.000 2.583 205 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.292 205 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.292 205 G C 0.987 175.886 174.900 -0.001 0.000 1.203 205 G CA 0.902 46.003 45.100 0.002 0.000 0.987 205 G HN 1.303 nan 8.290 nan 0.000 0.554 206 T N -1.739 112.810 114.554 -0.008 0.000 3.100 206 T HA 0.487 4.837 4.350 -0.000 0.000 0.253 206 T C 1.111 175.803 174.700 -0.012 0.000 1.118 206 T CA 1.275 63.372 62.100 -0.006 0.000 1.058 206 T CB 0.131 68.996 68.868 -0.004 0.000 0.953 206 T HN 0.764 nan 8.240 nan 0.000 0.515 207 S N 2.256 117.940 115.700 -0.027 0.000 2.513 207 S HA 0.381 4.851 4.470 -0.000 0.000 0.276 207 S C 0.119 174.703 174.600 -0.025 0.000 1.254 207 S CA -0.538 57.641 58.200 -0.035 0.000 1.053 207 S CB 0.954 64.114 63.200 -0.066 0.000 0.958 207 S HN 0.375 nan 8.310 nan 0.000 0.491 208 T N 3.154 117.700 114.554 -0.014 0.000 2.782 208 T HA 0.152 4.502 4.350 -0.000 0.000 0.298 208 T C 1.580 176.273 174.700 -0.012 0.000 0.944 208 T CA -0.492 61.609 62.100 0.002 0.000 1.001 208 T CB 0.238 69.111 68.868 0.010 0.000 0.932 208 T HN 0.560 nan 8.240 nan 0.000 0.524 209 V N 0.797 120.701 119.914 -0.017 0.000 3.129 209 V HA 0.583 4.703 4.120 -0.000 0.000 0.259 209 V C 0.762 176.835 176.094 -0.035 0.000 1.116 209 V CA 0.484 62.755 62.300 -0.048 0.000 1.127 209 V CB -0.824 30.946 31.823 -0.088 0.000 0.742 209 V HN 0.850 nan 8.190 nan 0.000 0.474 210 A N 0.125 122.950 122.820 0.010 0.000 2.589 210 A HA 0.765 5.085 4.320 -0.000 0.000 0.296 210 A C -0.127 177.510 177.584 0.089 0.000 1.062 210 A CA 0.103 52.154 52.037 0.023 0.000 0.686 210 A CB 1.385 20.360 19.000 -0.041 0.000 1.282 210 A HN 0.558 nan 8.150 nan 0.000 0.404 211 S N 0.534 116.290 115.700 0.094 0.000 2.623 211 S HA 0.716 5.186 4.470 -0.000 0.000 0.278 211 S C 0.665 175.359 174.600 0.157 0.000 1.148 211 S CA 0.118 58.372 58.200 0.090 0.000 1.028 211 S CB 0.347 63.580 63.200 0.054 0.000 1.145 211 S HN 2.019 nan 8.310 nan 0.000 0.523 212 S N 0.464 116.207 115.700 0.070 0.000 2.560 212 S HA 0.462 4.932 4.470 -0.000 0.000 0.284 212 S C -0.442 174.227 174.600 0.116 0.000 1.327 212 S CA -0.661 57.537 58.200 -0.003 0.000 1.055 212 S CB -0.874 62.291 63.200 -0.059 0.000 0.868 212 S HN 1.001 nan 8.310 nan 0.000 0.506 213 F N -1.517 118.385 119.950 -0.080 0.000 2.668 213 F HA 0.718 5.245 4.527 0.000 0.000 0.309 213 F C -1.179 174.589 175.800 -0.054 0.000 1.117 213 F CA -1.363 56.604 58.000 -0.054 0.000 0.951 213 F CB 0.779 39.739 39.000 -0.066 0.000 1.323 213 F HN 0.343 nan 8.300 nan 0.000 0.451 214 D N 0.437 120.919 120.400 0.138 0.000 2.229 214 D HA 0.676 5.316 4.640 -0.000 0.000 0.249 214 D C -0.096 176.323 176.300 0.197 0.000 1.027 214 D CA -0.056 53.975 54.000 0.051 0.000 0.923 214 D CB 1.883 42.735 40.800 0.086 0.000 1.174 214 D HN 1.047 nan 8.370 nan 0.000 0.443 215 G N -0.567 108.277 108.800 0.074 0.000 2.660 215 G HA2 0.609 4.569 3.960 -0.000 0.000 0.290 215 G HA3 0.609 4.569 3.960 -0.000 0.000 0.290 215 G C -1.227 173.709 174.900 0.060 0.000 1.432 215 G CA -0.829 44.362 45.100 0.152 0.000 0.807 215 G HN 0.499 nan 8.290 nan 0.000 0.485 216 I N -1.712 118.891 120.570 0.054 0.000 2.569 216 I HA 0.668 4.838 4.170 -0.000 0.000 0.296 216 I C -0.720 175.440 176.117 0.073 0.000 1.028 216 I CA -1.243 60.077 61.300 0.032 0.000 1.082 216 I CB 2.154 40.059 38.000 -0.158 0.000 1.264 216 I HN 0.268 nan 8.210 nan 0.000 0.429 217 L N 4.788 126.128 121.223 0.195 0.000 2.325 217 L HA 0.325 4.665 4.340 -0.000 0.000 0.284 217 L C -0.653 176.354 176.870 0.227 0.000 1.089 217 L CA 0.248 55.213 54.840 0.207 0.000 0.836 217 L CB 0.082 42.297 42.059 0.259 0.000 1.184 217 L HN 0.633 nan 8.230 nan 0.000 0.444 218 D N 1.672 122.157 120.400 0.141 0.000 2.440 218 D HA 0.109 4.749 4.640 -0.000 0.000 0.252 218 D C 1.157 177.531 176.300 0.123 0.000 1.180 218 D CA -0.418 53.651 54.000 0.115 0.000 0.894 218 D CB 1.487 42.298 40.800 0.018 0.000 1.111 218 D HN 0.557 nan 8.370 nan 0.000 0.544 219 T N -0.065 114.569 114.554 0.134 0.000 2.962 219 T HA -0.015 4.335 4.350 -0.000 0.000 0.270 219 T C 1.703 176.503 174.700 0.165 0.000 1.088 219 T CA 0.825 63.012 62.100 0.145 0.000 1.127 219 T CB -0.053 68.920 68.868 0.175 0.000 0.883 219 T HN 0.318 nan 8.240 nan 0.000 0.493 220 G N 0.428 109.313 108.800 0.142 0.000 3.026 220 G HA2 0.281 4.241 3.960 -0.000 0.000 0.208 220 G HA3 0.281 4.241 3.960 -0.000 0.000 0.208 220 G C 0.189 175.146 174.900 0.095 0.000 1.169 220 G CA -0.113 45.063 45.100 0.127 0.000 0.788 220 G HN 0.511 nan 8.290 nan 0.000 0.533 221 T N -0.055 114.549 114.554 0.082 0.000 2.824 221 T HA 0.358 4.708 4.350 -0.000 0.000 0.282 221 T C 1.286 176.009 174.700 0.038 0.000 0.993 221 T CA -0.403 61.721 62.100 0.041 0.000 0.967 221 T CB 1.969 70.843 68.868 0.009 0.000 0.960 221 T HN -0.024 nan 8.240 nan 0.000 0.441 222 T N 3.107 117.650 114.554 -0.018 0.000 2.701 222 T HA 0.085 4.435 4.350 -0.000 0.000 0.263 222 T C 1.018 175.644 174.700 -0.124 0.000 1.040 222 T CA 1.022 63.073 62.100 -0.082 0.000 1.147 222 T CB -0.127 68.586 68.868 -0.259 0.000 0.865 222 T HN 0.339 nan 8.240 nan 0.000 0.426 223 L N 0.623 121.752 121.223 -0.157 0.000 2.448 223 L HA 0.515 4.855 4.340 -0.000 0.000 0.258 223 L C -0.228 176.664 176.870 0.037 0.000 1.104 223 L CA -1.188 53.593 54.840 -0.098 0.000 0.800 223 L CB 0.442 42.411 42.059 -0.150 0.000 1.241 223 L HN 0.115 nan 8.230 nan 0.000 0.472 224 L N 2.117 123.407 121.223 0.111 0.000 2.282 224 L HA 0.397 4.737 4.340 -0.000 0.000 0.287 224 L C -0.500 176.483 176.870 0.188 0.000 1.075 224 L CA 0.426 55.378 54.840 0.186 0.000 0.839 224 L CB -0.118 42.097 42.059 0.260 0.000 1.219 224 L HN 0.253 nan 8.230 nan 0.000 0.434 225 I N 6.355 127.006 120.570 0.135 0.000 2.315 225 I HA 0.307 4.477 4.170 -0.000 0.000 0.291 225 I C -0.398 175.808 176.117 0.147 0.000 1.006 225 I CA -0.325 61.065 61.300 0.150 0.000 1.265 225 I CB 0.945 39.023 38.000 0.130 0.000 1.387 225 I HN 0.512 nan 8.210 nan 0.000 0.475 226 L N 7.758 129.091 121.223 0.182 0.000 2.330 226 L HA 0.574 4.914 4.340 -0.000 0.000 0.271 226 L C -2.395 174.541 176.870 0.109 0.000 1.013 226 L CA -2.136 52.751 54.840 0.078 0.000 0.816 226 L CB 1.426 43.503 42.059 0.030 0.000 1.287 226 L HN 0.261 nan 8.230 nan 0.000 0.435 227 P HA 0.064 nan 4.420 nan 0.000 0.267 227 P C -0.137 177.189 177.300 0.044 0.000 1.200 227 P CA 0.168 63.291 63.100 0.039 0.000 0.772 227 P CB 0.458 32.153 31.700 -0.009 0.000 0.855 228 N N 1.822 120.549 118.700 0.045 0.000 2.064 228 N HA -0.287 4.453 4.740 -0.000 0.000 0.200 228 N C 1.357 176.851 175.510 -0.027 0.000 1.028 228 N CA 1.740 54.787 53.050 -0.006 0.000 0.880 228 N CB -0.488 37.964 38.487 -0.058 0.000 1.062 228 N HN 0.492 nan 8.380 nan 0.000 0.454 229 N N 0.755 119.434 118.700 -0.035 0.000 2.104 229 N HA -0.095 4.645 4.740 -0.000 0.000 0.190 229 N C 1.796 177.272 175.510 -0.056 0.000 1.024 229 N CA 0.946 53.970 53.050 -0.042 0.000 0.853 229 N CB -0.379 38.086 38.487 -0.036 0.000 1.008 229 N HN 0.348 nan 8.380 nan 0.000 0.424 230 I N 0.995 121.514 120.570 -0.085 0.000 2.226 230 I HA -0.210 3.960 4.170 -0.000 0.000 0.245 230 I C 2.332 178.389 176.117 -0.101 0.000 1.100 230 I CA 0.992 62.204 61.300 -0.147 0.000 1.374 230 I CB -0.350 37.459 38.000 -0.319 0.000 1.057 230 I HN 0.056 nan 8.210 nan 0.000 0.413 231 A N 0.890 123.709 122.820 -0.002 0.000 1.902 231 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 231 A C 2.559 180.182 177.584 0.064 0.000 1.181 231 A CA 1.899 54.015 52.037 0.131 0.000 0.623 231 A CB -0.855 18.393 19.000 0.414 0.000 0.818 231 A HN 0.430 nan 8.150 nan 0.000 0.443 232 A N -0.956 121.894 122.820 0.050 0.000 1.933 232 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 232 A C 2.465 180.013 177.584 -0.061 0.000 1.175 232 A CA 2.137 54.181 52.037 0.013 0.000 0.628 232 A CB -0.910 18.088 19.000 -0.004 0.000 0.814 232 A HN 0.535 nan 8.150 nan 0.000 0.444 233 S N -0.750 114.902 115.700 -0.080 0.000 2.368 233 S HA -0.120 4.350 4.470 -0.000 0.000 0.225 233 S C 1.914 176.417 174.600 -0.162 0.000 1.030 233 S CA 1.592 59.729 58.200 -0.104 0.000 0.999 233 S CB -0.431 62.714 63.200 -0.093 0.000 0.844 233 S HN 0.303 nan 8.310 nan 0.000 0.459 234 V N 2.053 121.838 119.914 -0.216 0.000 2.307 234 V HA -0.109 4.011 4.120 -0.000 0.000 0.245 234 V C 2.844 178.740 176.094 -0.331 0.000 1.045 234 V CA 1.736 63.830 62.300 -0.345 0.000 1.024 234 V CB -1.358 30.156 31.823 -0.514 0.000 0.651 234 V HN 0.593 nan 8.190 nan 0.000 0.449 235 A N -0.080 122.572 122.820 -0.280 0.000 1.908 235 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 235 A C 2.365 179.900 177.584 -0.081 0.000 1.181 235 A CA 2.000 53.937 52.037 -0.166 0.000 0.627 235 A CB -0.557 18.145 19.000 -0.496 0.000 0.818 235 A HN 0.505 nan 8.150 nan 0.000 0.445 236 R N -0.746 119.692 120.500 -0.103 0.000 2.120 236 R HA -0.086 4.254 4.340 -0.000 0.000 0.234 236 R C 2.389 178.619 176.300 -0.116 0.000 1.123 236 R CA 1.099 57.156 56.100 -0.073 0.000 0.975 236 R CB -0.422 29.839 30.300 -0.065 0.000 0.866 236 R HN 0.536 nan 8.270 nan 0.000 0.446 237 A N -0.071 122.610 122.820 -0.232 0.000 2.015 237 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 237 A C 1.066 178.373 177.584 -0.461 0.000 1.163 237 A CA 1.089 52.893 52.037 -0.388 0.000 0.646 237 A CB -0.197 18.455 19.000 -0.580 0.000 0.806 237 A HN 0.324 nan 8.150 nan 0.000 0.448 238 Y N -1.212 119.007 120.300 -0.135 0.000 2.467 238 Y HA 0.389 4.939 4.550 0.000 0.000 0.250 238 Y C 1.673 177.555 175.900 -0.031 0.000 1.155 238 Y CA -0.300 57.683 58.100 -0.196 0.000 1.249 238 Y CB 0.008 38.205 38.460 -0.439 0.000 1.146 238 Y HN 0.384 nan 8.280 nan 0.000 0.524 239 G N 0.738 109.608 108.800 0.118 0.000 2.198 239 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.260 239 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.260 239 G C 0.344 175.334 174.900 0.150 0.000 1.025 239 G CA 0.121 45.301 45.100 0.133 0.000 0.769 239 G HN 0.626 nan 8.290 nan 0.000 0.507 240 A N -0.261 122.642 122.820 0.139 0.000 2.351 240 A HA 0.821 5.141 4.320 -0.000 0.000 0.257 240 A C 0.796 178.498 177.584 0.196 0.000 1.087 240 A CA 0.767 52.892 52.037 0.146 0.000 0.798 240 A CB 0.815 19.868 19.000 0.090 0.000 1.033 240 A HN 2.000 nan 8.150 nan 0.000 0.488 241 S N 1.145 117.003 115.700 0.265 0.000 2.482 241 S HA 0.435 4.905 4.470 -0.000 0.000 0.303 241 S C -0.719 174.109 174.600 0.380 0.000 1.091 241 S CA -0.715 57.652 58.200 0.277 0.000 1.057 241 S CB 1.426 64.726 63.200 0.166 0.000 1.031 241 S HN 0.690 nan 8.310 nan 0.000 0.485 242 D N 1.740 122.345 120.400 0.341 0.000 2.401 242 D HA 0.133 4.773 4.640 -0.000 0.000 0.254 242 D C 0.516 176.842 176.300 0.043 0.000 1.192 242 D CA 0.225 54.291 54.000 0.110 0.000 0.885 242 D CB 0.172 41.024 40.800 0.087 0.000 1.147 242 D HN 0.744 nan 8.370 nan 0.000 0.478 243 N N 1.955 120.642 118.700 -0.022 0.000 2.398 243 N HA 0.125 4.865 4.740 -0.000 0.000 0.188 243 N C 1.240 176.750 175.510 -0.000 0.000 1.122 243 N CA 0.255 53.303 53.050 -0.004 0.000 0.866 243 N CB 0.369 38.841 38.487 -0.025 0.000 0.970 243 N HN 0.635 nan 8.380 nan 0.000 0.462 244 G N 2.018 110.835 108.800 0.028 0.000 2.168 244 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.263 244 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.263 244 G C 0.216 175.137 174.900 0.037 0.000 0.977 244 G CA 0.857 45.993 45.100 0.061 0.000 0.659 244 G HN 0.610 nan 8.290 nan 0.000 0.533 245 D N -1.462 118.910 120.400 -0.047 0.000 2.571 245 D HA 0.437 5.077 4.640 -0.000 0.000 0.239 245 D C 1.520 177.628 176.300 -0.320 0.000 1.267 245 D CA 0.318 54.244 54.000 -0.124 0.000 0.823 245 D CB -0.319 40.425 40.800 -0.093 0.000 1.056 245 D HN 1.446 nan 8.370 nan 0.000 0.494 246 G N 0.101 108.488 108.800 -0.688 0.000 2.176 246 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.232 246 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.232 246 G C 0.402 174.700 174.900 -1.004 0.000 0.986 246 G CA 0.402 44.680 45.100 -1.370 0.000 0.643 246 G HN 0.912 nan 8.290 nan 0.000 0.522 247 T N -2.031 112.162 114.554 -0.602 0.000 2.930 247 T HA 0.782 5.132 4.350 -0.000 0.000 0.290 247 T C -0.639 173.827 174.700 -0.390 0.000 1.052 247 T CA -0.895 60.987 62.100 -0.364 0.000 1.017 247 T CB 2.583 71.351 68.868 -0.168 0.000 1.137 247 T HN 0.482 nan 8.240 nan 0.000 0.511 248 Y N -0.615 119.652 120.300 -0.054 0.000 2.536 248 Y HA 0.588 5.138 4.550 0.000 0.000 0.347 248 Y C 0.547 176.415 175.900 -0.054 0.000 1.000 248 Y CA -0.975 57.108 58.100 -0.029 0.000 1.051 248 Y CB 2.566 40.979 38.460 -0.078 0.000 1.259 248 Y HN 0.683 nan 8.280 nan 0.000 0.468 249 T N 3.865 118.533 114.554 0.190 0.000 2.767 249 T HA 0.577 4.927 4.350 -0.000 0.000 0.284 249 T C -0.874 173.903 174.700 0.128 0.000 0.973 249 T CA -0.373 61.800 62.100 0.121 0.000 0.996 249 T CB 0.409 69.341 68.868 0.106 0.000 0.927 249 T HN 0.471 nan 8.240 nan 0.000 0.456 250 I N 1.527 122.157 120.570 0.100 0.000 3.002 250 I HA 0.519 4.689 4.170 -0.000 0.000 0.310 250 I C 0.226 176.451 176.117 0.181 0.000 1.087 250 I CA -0.842 60.539 61.300 0.134 0.000 1.017 250 I CB 2.147 40.178 38.000 0.052 0.000 1.226 250 I HN 0.571 nan 8.210 nan 0.000 0.443 251 S N 3.031 118.905 115.700 0.290 0.000 2.549 251 S HA 0.003 4.473 4.470 -0.000 0.000 0.286 251 S C 0.978 175.681 174.600 0.172 0.000 1.314 251 S CA -0.386 57.947 58.200 0.220 0.000 1.062 251 S CB 0.481 63.820 63.200 0.231 0.000 0.865 251 S HN 0.753 nan 8.310 nan 0.000 0.498 252 c N 3.109 121.756 118.600 0.078 0.000 2.456 252 c HA 0.087 4.657 4.570 -0.000 0.000 0.279 252 c C 1.017 175.110 174.090 0.004 0.000 1.427 252 c CA 0.119 56.477 56.329 0.047 0.000 1.778 252 c CB -1.450 41.070 42.510 0.018 0.000 1.842 252 c HN 0.913 nan 8.230 nan 0.000 0.531 253 D N 0.556 120.923 120.400 -0.055 0.000 2.428 253 D HA 0.129 4.769 4.640 -0.000 0.000 0.221 253 D C 1.161 177.241 176.300 -0.366 0.000 1.123 253 D CA 0.139 54.050 54.000 -0.148 0.000 0.869 253 D CB 0.818 41.537 40.800 -0.134 0.000 1.032 253 D HN 0.376 nan 8.370 nan 0.000 0.506 254 T N -0.500 113.903 114.554 -0.252 0.000 3.107 254 T HA -0.051 4.299 4.350 -0.000 0.000 0.249 254 T C 1.769 176.330 174.700 -0.233 0.000 1.096 254 T CA 0.431 62.354 62.100 -0.296 0.000 1.012 254 T CB -0.229 68.709 68.868 0.117 0.000 0.977 254 T HN 0.238 nan 8.240 nan 0.000 0.527 255 S N 1.716 117.297 115.700 -0.199 0.000 2.419 255 S HA 0.054 4.524 4.470 -0.000 0.000 0.235 255 S C 2.154 176.690 174.600 -0.107 0.000 1.019 255 S CA 0.622 58.757 58.200 -0.108 0.000 0.982 255 S CB -0.634 62.515 63.200 -0.086 0.000 0.789 255 S HN 0.694 nan 8.310 nan 0.000 0.490 256 A N 0.124 122.810 122.820 -0.224 0.000 2.238 256 A HA 0.468 4.788 4.320 -0.000 0.000 0.210 256 A C 0.490 178.091 177.584 0.029 0.000 1.179 256 A CA -0.515 51.444 52.037 -0.130 0.000 0.827 256 A CB -0.328 18.563 19.000 -0.181 0.000 0.856 256 A HN 0.528 nan 8.150 nan 0.000 0.488 257 F N 0.913 120.930 119.950 0.111 0.000 2.389 257 F HA 0.318 4.845 4.527 -0.000 0.000 0.337 257 F C 0.776 176.681 175.800 0.175 0.000 1.112 257 F CA -0.621 57.495 58.000 0.194 0.000 1.192 257 F CB 0.952 40.064 39.000 0.186 0.000 1.185 257 F HN -0.079 nan 8.300 nan 0.000 0.552 258 K N 3.029 123.704 120.400 0.459 0.000 2.098 258 K HA 0.347 4.667 4.320 -0.000 0.000 0.261 258 K C -2.435 174.347 176.600 0.304 0.000 0.987 258 K CA -1.779 54.670 56.287 0.270 0.000 0.916 258 K CB 0.835 33.434 32.500 0.166 0.000 1.039 258 K HN 0.208 nan 8.250 nan 0.000 0.455 259 P HA -0.004 nan 4.420 nan 0.000 0.272 259 P C -0.907 176.497 177.300 0.173 0.000 1.223 259 P CA -0.506 62.688 63.100 0.156 0.000 0.784 259 P CB 0.433 32.188 31.700 0.092 0.000 0.923 260 L N 3.357 124.666 121.223 0.144 0.000 2.261 260 L HA 0.275 4.615 4.340 -0.000 0.000 0.289 260 L C -0.879 176.028 176.870 0.062 0.000 1.059 260 L CA -0.249 54.666 54.840 0.125 0.000 0.816 260 L CB 0.244 42.356 42.059 0.087 0.000 1.191 260 L HN 0.023 nan 8.230 nan 0.000 0.431 261 V N 5.976 125.972 119.914 0.135 0.000 2.435 261 V HA 0.452 4.572 4.120 -0.000 0.000 0.290 261 V C -0.284 176.048 176.094 0.397 0.000 1.030 261 V CA -0.518 61.887 62.300 0.175 0.000 0.881 261 V CB 1.227 33.124 31.823 0.124 0.000 0.983 261 V HN 0.446 nan 8.190 nan 0.000 0.445 262 F N 2.128 122.215 119.950 0.229 0.000 2.443 262 F HA 0.501 5.028 4.527 -0.000 0.000 0.335 262 F C 0.643 176.560 175.800 0.196 0.000 1.104 262 F CA -1.169 56.964 58.000 0.221 0.000 1.013 262 F CB 1.919 41.078 39.000 0.264 0.000 1.136 262 F HN 0.429 nan 8.300 nan 0.000 0.470 263 S N 4.922 120.788 115.700 0.276 0.000 2.420 263 S HA 0.713 5.183 4.470 -0.000 0.000 0.313 263 S C -0.652 174.040 174.600 0.154 0.000 1.079 263 S CA -0.401 57.898 58.200 0.165 0.000 1.104 263 S CB -0.390 62.859 63.200 0.082 0.000 0.969 263 S HN 0.435 nan 8.310 nan 0.000 0.471 264 I N 4.675 125.409 120.570 0.273 0.000 2.447 264 I HA 0.349 4.519 4.170 -0.000 0.000 0.287 264 I C 0.233 176.469 176.117 0.199 0.000 1.023 264 I CA -0.821 60.605 61.300 0.209 0.000 1.083 264 I CB 1.549 39.677 38.000 0.214 0.000 1.245 264 I HN 0.672 nan 8.210 nan 0.000 0.434 265 N N 4.857 123.600 118.700 0.072 0.000 2.716 265 N HA -0.216 4.524 4.740 -0.000 0.000 0.250 265 N C 0.883 176.433 175.510 0.066 0.000 1.033 265 N CA 1.429 54.511 53.050 0.053 0.000 0.727 265 N CB -0.602 37.912 38.487 0.045 0.000 0.950 265 N HN 1.146 nan 8.380 nan 0.000 0.541 266 G N -2.998 105.832 108.800 0.051 0.000 2.159 266 G HA2 0.002 3.962 3.960 -0.000 0.000 0.256 266 G HA3 0.002 3.962 3.960 -0.000 0.000 0.256 266 G C 0.199 175.099 174.900 -0.001 0.000 0.977 266 G CA 0.726 45.840 45.100 0.024 0.000 0.652 266 G HN 1.287 nan 8.290 nan 0.000 0.531 267 A N -0.683 122.138 122.820 0.002 0.000 2.430 267 A HA 0.907 5.227 4.320 -0.000 0.000 0.300 267 A C 0.112 177.487 177.584 -0.349 0.000 1.124 267 A CA 0.373 52.293 52.037 -0.196 0.000 0.766 267 A CB 1.513 20.365 19.000 -0.246 0.000 1.328 267 A HN 0.937 nan 8.150 nan 0.000 0.424 268 S N -0.000 115.389 115.700 -0.518 0.000 2.508 268 S HA 0.750 5.220 4.470 -0.000 0.000 0.284 268 S C -1.221 172.926 174.600 -0.754 0.000 1.192 268 S CA 0.022 57.985 58.200 -0.394 0.000 1.070 268 S CB 0.085 63.173 63.200 -0.188 0.000 1.004 268 S HN 0.403 nan 8.310 nan 0.000 0.493 269 F N 1.740 121.771 119.950 0.135 0.000 2.569 269 F HA 0.480 5.007 4.527 0.000 0.000 0.312 269 F C 0.139 175.989 175.800 0.084 0.000 1.109 269 F CA -0.903 57.165 58.000 0.113 0.000 0.919 269 F CB 1.790 40.944 39.000 0.256 0.000 1.211 269 F HN 0.515 nan 8.300 nan 0.000 0.446 270 Q N 0.435 120.296 119.800 0.101 0.000 2.528 270 Q HA 0.854 5.194 4.340 -0.000 0.000 0.289 270 Q C -2.000 173.943 176.000 -0.095 0.000 1.091 270 Q CA -1.231 54.576 55.803 0.007 0.000 0.797 270 Q CB 2.669 31.418 28.738 0.018 0.000 1.466 270 Q HN 0.399 nan 8.270 nan 0.000 0.436 271 V N 2.540 122.408 119.914 -0.078 0.000 2.311 271 V HA 0.290 4.410 4.120 -0.000 0.000 0.275 271 V C -0.024 176.067 176.094 -0.005 0.000 1.022 271 V CA -0.434 61.832 62.300 -0.056 0.000 0.830 271 V CB 0.862 32.663 31.823 -0.037 0.000 1.012 271 V HN 0.871 nan 8.190 nan 0.000 0.452 272 S N 5.674 121.376 115.700 0.002 0.000 2.584 272 S HA 0.259 4.729 4.470 -0.000 0.000 0.270 272 S C -1.585 173.049 174.600 0.056 0.000 1.346 272 S CA -0.787 57.432 58.200 0.033 0.000 1.018 272 S CB 0.925 64.141 63.200 0.026 0.000 0.899 272 S HN 0.487 nan 8.310 nan 0.000 0.542 273 P HA -0.208 nan 4.420 nan 0.000 0.216 273 P C 1.284 178.654 177.300 0.117 0.000 1.157 273 P CA 1.757 64.936 63.100 0.132 0.000 0.880 273 P CB -0.187 31.607 31.700 0.157 0.000 0.791 274 D N -1.023 119.427 120.400 0.082 0.000 2.182 274 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 274 D C 1.253 177.598 176.300 0.075 0.000 0.986 274 D CA 1.212 55.254 54.000 0.071 0.000 0.847 274 D CB -0.838 39.992 40.800 0.051 0.000 0.942 274 D HN 0.142 nan 8.370 nan 0.000 0.467 275 S N 0.131 115.873 115.700 0.070 0.000 2.561 275 S HA 0.112 4.582 4.470 -0.000 0.000 0.225 275 S C 2.037 176.691 174.600 0.090 0.000 0.977 275 S CA -0.154 58.094 58.200 0.081 0.000 0.926 275 S CB -0.082 63.155 63.200 0.062 0.000 0.769 275 S HN 0.278 nan 8.310 nan 0.000 0.533 276 L N 0.956 122.218 121.223 0.065 0.000 2.376 276 L HA 0.071 4.411 4.340 -0.000 0.000 0.219 276 L C 0.181 177.075 176.870 0.040 0.000 1.133 276 L CA 0.498 55.354 54.840 0.026 0.000 0.816 276 L CB -0.104 41.869 42.059 -0.143 0.000 0.933 276 L HN 0.119 nan 8.230 nan 0.000 0.449 277 V N -0.136 119.830 119.914 0.086 0.000 2.370 277 V HA 0.057 4.177 4.120 -0.000 0.000 0.283 277 V C 0.579 176.754 176.094 0.135 0.000 1.023 277 V CA -0.380 61.975 62.300 0.091 0.000 0.857 277 V CB 1.490 33.362 31.823 0.082 0.000 0.985 277 V HN 0.088 nan 8.190 nan 0.000 0.443 278 F N 4.192 124.136 119.950 -0.011 0.000 2.164 278 F HA 0.338 4.865 4.527 -0.000 0.000 0.287 278 F C 0.884 176.683 175.800 -0.002 0.000 1.086 278 F CA 0.885 58.882 58.000 -0.004 0.000 1.249 278 F CB 0.343 39.333 39.000 -0.016 0.000 1.059 278 F HN 0.505 nan 8.300 nan 0.000 0.490 279 E N -0.013 119.930 120.200 -0.428 0.000 2.383 279 E HA 0.216 4.566 4.350 -0.000 0.000 0.275 279 E C -1.630 174.870 176.600 -0.168 0.000 0.918 279 E CA -0.728 55.369 56.400 -0.504 0.000 0.764 279 E CB 1.970 31.172 29.700 -0.830 0.000 1.252 279 E HN 0.227 nan 8.360 nan 0.000 0.449 280 E N 3.447 123.583 120.200 -0.107 0.000 2.165 280 E HA 0.350 4.700 4.350 -0.000 0.000 0.266 280 E C -1.825 174.822 176.600 0.078 0.000 0.889 280 E CA -0.593 55.800 56.400 -0.011 0.000 0.756 280 E CB 0.914 30.599 29.700 -0.026 0.000 1.131 280 E HN 0.297 nan 8.360 nan 0.000 0.411 281 F N 4.430 124.337 119.950 -0.072 0.000 2.553 281 F HA 0.230 4.757 4.527 -0.000 0.000 0.335 281 F C -0.428 175.351 175.800 -0.036 0.000 1.148 281 F CA -0.448 57.517 58.000 -0.059 0.000 0.963 281 F CB 1.141 40.108 39.000 -0.056 0.000 1.217 281 F HN 0.653 nan 8.300 nan 0.000 0.441 282 Q N 4.412 123.831 119.800 -0.636 0.000 2.439 282 Q HA -0.219 4.121 4.340 -0.000 0.000 0.325 282 Q C 1.112 176.975 176.000 -0.229 0.000 1.372 282 Q CA 1.056 56.551 55.803 -0.513 0.000 0.909 282 Q CB -1.490 26.817 28.738 -0.718 0.000 1.167 282 Q HN 1.394 nan 8.270 nan 0.000 0.418 283 G N -0.774 107.940 108.800 -0.143 0.000 2.155 283 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.257 283 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.257 283 G C -0.076 174.808 174.900 -0.028 0.000 0.983 283 G CA 0.514 45.571 45.100 -0.071 0.000 0.676 283 G HN 0.347 nan 8.290 nan 0.000 0.528 284 Q N -0.558 119.237 119.800 -0.007 0.000 2.316 284 Q HA 0.544 4.884 4.340 -0.000 0.000 0.264 284 Q C -0.371 175.661 176.000 0.053 0.000 0.987 284 Q CA -0.316 55.509 55.803 0.036 0.000 0.852 284 Q CB 1.956 30.730 28.738 0.060 0.000 1.287 284 Q HN 0.302 nan 8.270 nan 0.000 0.448 285 c N 3.307 121.940 118.600 0.055 0.000 2.355 285 c HA 0.546 5.116 4.570 -0.000 0.000 0.332 285 c C 0.194 174.320 174.090 0.061 0.000 1.255 285 c CA -0.748 55.612 56.329 0.052 0.000 1.792 285 c CB 0.360 42.903 42.510 0.055 0.000 2.300 285 c HN 0.604 nan 8.230 nan 0.000 0.515 286 I N 3.358 123.964 120.570 0.060 0.000 2.365 286 I HA 0.355 4.525 4.170 -0.000 0.000 0.291 286 I C 0.919 177.075 176.117 0.065 0.000 1.004 286 I CA -0.115 61.234 61.300 0.082 0.000 1.311 286 I CB 0.495 38.582 38.000 0.145 0.000 1.401 286 I HN 0.803 nan 8.210 nan 0.000 0.491 287 A N 4.459 127.244 122.820 -0.058 0.000 2.366 287 A HA 0.488 4.808 4.320 -0.000 0.000 0.249 287 A C 1.328 178.817 177.584 -0.158 0.000 1.084 287 A CA 0.191 52.075 52.037 -0.255 0.000 0.794 287 A CB 0.073 18.582 19.000 -0.818 0.000 1.034 287 A HN 0.933 nan 8.150 nan 0.000 0.491 288 G N -0.451 108.284 108.800 -0.108 0.000 2.744 288 G HA2 0.302 4.262 3.960 -0.000 0.000 0.211 288 G HA3 0.302 4.262 3.960 -0.000 0.000 0.211 288 G C 0.184 175.135 174.900 0.084 0.000 1.143 288 G CA 0.613 45.742 45.100 0.048 0.000 0.788 288 G HN 0.735 nan 8.290 nan 0.000 0.534 289 F N -1.321 118.679 119.950 0.083 0.000 2.522 289 F HA 0.859 5.386 4.527 0.000 0.000 0.324 289 F C 0.277 176.208 175.800 0.217 0.000 1.077 289 F CA -1.458 56.614 58.000 0.122 0.000 0.944 289 F CB 1.581 40.651 39.000 0.116 0.000 1.175 289 F HN 0.057 nan 8.300 nan 0.000 0.468 290 G N 0.694 109.704 108.800 0.350 0.000 2.921 290 G HA2 0.624 4.584 3.960 -0.000 0.000 0.291 290 G HA3 0.624 4.584 3.960 -0.000 0.000 0.291 290 G C -2.313 172.783 174.900 0.327 0.000 1.370 290 G CA -0.983 44.248 45.100 0.219 0.000 0.847 290 G HN 0.949 nan 8.290 nan 0.000 0.532 291 Y N -2.138 118.250 120.300 0.147 0.000 2.576 291 Y HA 0.866 5.416 4.550 -0.000 0.000 0.346 291 Y C 0.137 176.068 175.900 0.051 0.000 1.018 291 Y CA -1.192 56.981 58.100 0.122 0.000 1.050 291 Y CB 1.789 40.314 38.460 0.108 0.000 1.280 291 Y HN 0.927 nan 8.280 nan 0.000 0.474 292 G N 0.198 109.121 108.800 0.204 0.000 2.695 292 G HA2 0.277 4.237 3.960 -0.000 0.000 0.290 292 G HA3 0.277 4.237 3.960 -0.000 0.000 0.290 292 G C -1.696 173.092 174.900 -0.188 0.000 1.410 292 G CA -1.441 43.598 45.100 -0.103 0.000 0.844 292 G HN 0.807 nan 8.290 nan 0.000 0.478 293 N N 0.563 118.924 118.700 -0.565 0.000 2.994 293 N HA 0.205 4.945 4.740 -0.000 0.000 0.306 293 N C -0.506 174.744 175.510 -0.433 0.000 1.348 293 N CA -0.450 52.375 53.050 -0.375 0.000 1.109 293 N CB 0.186 38.501 38.487 -0.287 0.000 1.415 293 N HN 0.365 nan 8.380 nan 0.000 0.529 294 W N -1.441 119.766 121.300 -0.155 0.000 2.719 294 W HA 0.381 5.041 4.660 -0.000 0.000 0.352 294 W C 1.007 177.403 176.519 -0.205 0.000 1.085 294 W CA -1.078 56.105 57.345 -0.269 0.000 1.187 294 W CB 1.268 30.267 29.460 -0.769 0.000 1.417 294 W HN 0.063 nan 8.180 nan 0.000 0.557 295 G N 0.562 109.478 108.800 0.194 0.000 2.813 295 G HA2 0.073 4.033 3.960 -0.000 0.000 0.209 295 G HA3 0.073 4.033 3.960 -0.000 0.000 0.209 295 G C -0.215 174.834 174.900 0.248 0.000 1.150 295 G CA 0.262 45.483 45.100 0.201 0.000 0.785 295 G HN 0.296 nan 8.290 nan 0.000 0.535 296 F N -1.174 118.901 119.950 0.208 0.000 2.579 296 F HA 0.869 5.396 4.527 -0.000 0.000 0.324 296 F C -0.004 175.854 175.800 0.097 0.000 1.058 296 F CA -2.447 55.635 58.000 0.135 0.000 0.944 296 F CB 1.170 40.210 39.000 0.067 0.000 1.245 296 F HN 0.026 nan 8.300 nan 0.000 0.477 297 A N 2.022 124.992 122.820 0.251 0.000 2.302 297 A HA 0.709 5.029 4.320 -0.000 0.000 0.285 297 A C -0.589 177.048 177.584 0.087 0.000 1.105 297 A CA -0.767 51.340 52.037 0.117 0.000 0.816 297 A CB 0.275 19.427 19.000 0.254 0.000 1.067 297 A HN 0.773 nan 8.150 nan 0.000 0.489 298 I N 2.435 122.981 120.570 -0.040 0.000 2.337 298 I HA 0.205 4.375 4.170 -0.000 0.000 0.285 298 I C -0.632 175.499 176.117 0.024 0.000 1.041 298 I CA 0.043 61.292 61.300 -0.085 0.000 1.199 298 I CB 0.831 38.682 38.000 -0.249 0.000 1.370 298 I HN 0.460 nan 8.210 nan 0.000 0.470 299 I N 6.420 127.018 120.570 0.045 0.000 2.243 299 I HA 0.194 4.364 4.170 -0.000 0.000 0.297 299 I C 1.210 177.391 176.117 0.107 0.000 1.161 299 I CA 0.011 61.353 61.300 0.071 0.000 1.298 299 I CB 0.036 38.007 38.000 -0.048 0.000 1.475 299 I HN 0.616 nan 8.210 nan 0.000 0.561 300 G N 3.113 111.985 108.800 0.120 0.000 2.510 300 G HA2 0.074 4.034 3.960 -0.000 0.000 0.280 300 G HA3 0.074 4.034 3.960 -0.000 0.000 0.280 300 G C 0.609 175.604 174.900 0.158 0.000 1.386 300 G CA -0.257 44.913 45.100 0.118 0.000 1.047 300 G HN 0.475 nan 8.290 nan 0.000 0.527 301 D N -0.493 119.986 120.400 0.132 0.000 2.158 301 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 301 D C 2.578 178.958 176.300 0.133 0.000 0.995 301 D CA 1.725 55.812 54.000 0.144 0.000 0.846 301 D CB -0.523 40.422 40.800 0.241 0.000 0.941 301 D HN 0.299 nan 8.370 nan 0.000 0.456 302 T N 0.233 114.864 114.554 0.128 0.000 2.699 302 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 302 T C 1.658 176.434 174.700 0.127 0.000 1.036 302 T CA 1.042 63.218 62.100 0.127 0.000 1.147 302 T CB -0.369 68.579 68.868 0.132 0.000 0.862 302 T HN 0.207 nan 8.240 nan 0.000 0.446 303 F N 0.954 120.914 119.950 0.016 0.000 2.179 303 F HA 0.208 4.735 4.527 -0.000 0.000 0.292 303 F C 1.864 177.649 175.800 -0.026 0.000 1.089 303 F CA 0.724 58.712 58.000 -0.020 0.000 1.295 303 F CB -0.251 38.748 39.000 -0.001 0.000 1.041 303 F HN -0.005 nan 8.300 nan 0.000 0.487 304 L N 1.253 122.549 121.223 0.121 0.000 2.191 304 L HA -0.213 4.127 4.340 -0.000 0.000 0.212 304 L C 2.334 179.098 176.870 -0.177 0.000 1.103 304 L CA 1.597 56.407 54.840 -0.049 0.000 0.769 304 L CB -0.879 41.195 42.059 0.025 0.000 0.908 304 L HN 0.217 nan 8.230 nan 0.000 0.438 305 K N -0.877 119.446 120.400 -0.129 0.000 2.555 305 K HA -0.066 4.254 4.320 -0.000 0.000 0.193 305 K C 0.971 177.508 176.600 -0.105 0.000 1.032 305 K CA 0.885 57.090 56.287 -0.135 0.000 1.004 305 K CB -0.118 32.367 32.500 -0.025 0.000 0.804 305 K HN 0.349 nan 8.250 nan 0.000 0.496 306 N N 0.559 119.154 118.700 -0.176 0.000 2.220 306 N HA 0.078 4.818 4.740 -0.000 0.000 0.195 306 N C -0.670 174.721 175.510 -0.198 0.000 1.123 306 N CA 0.054 53.004 53.050 -0.167 0.000 0.874 306 N CB 0.501 38.855 38.487 -0.221 0.000 0.995 306 N HN 0.240 nan 8.380 nan 0.000 0.498 307 N N 0.289 118.823 118.700 -0.278 0.000 2.397 307 N HA 0.065 4.805 4.740 -0.000 0.000 0.291 307 N C -1.574 173.864 175.510 -0.120 0.000 1.065 307 N CA -0.401 52.515 53.050 -0.223 0.000 0.884 307 N CB 1.941 40.118 38.487 -0.517 0.000 1.551 307 N HN 0.053 nan 8.380 nan 0.000 0.487 308 Y N 1.845 122.073 120.300 -0.120 0.000 2.359 308 Y HA 0.275 4.825 4.550 0.000 0.000 0.330 308 Y C -0.363 175.358 175.900 -0.298 0.000 1.143 308 Y CA 0.230 58.258 58.100 -0.121 0.000 1.318 308 Y CB 0.699 39.160 38.460 0.001 0.000 1.234 308 Y HN 0.197 nan 8.280 nan 0.000 0.522 309 V N 6.490 125.985 119.914 -0.698 0.000 2.709 309 V HA 0.357 4.477 4.120 -0.000 0.000 0.308 309 V C -1.024 174.600 176.094 -0.783 0.000 1.062 309 V CA -1.090 60.784 62.300 -0.710 0.000 0.901 309 V CB 1.744 33.065 31.823 -0.837 0.000 1.003 309 V HN 0.532 nan 8.190 nan 0.000 0.425 310 V N 4.829 124.339 119.914 -0.674 0.000 2.347 310 V HA 0.457 4.577 4.120 -0.000 0.000 0.280 310 V C -0.552 175.133 176.094 -0.682 0.000 1.021 310 V CA -0.351 61.632 62.300 -0.527 0.000 0.847 310 V CB 1.004 32.562 31.823 -0.443 0.000 0.990 310 V HN 0.648 nan 8.190 nan 0.000 0.444 311 F N 3.913 123.345 119.950 -0.862 0.000 2.411 311 F HA 0.421 4.948 4.527 0.000 0.000 0.350 311 F C 0.677 176.134 175.800 -0.571 0.000 1.114 311 F CA -0.150 57.187 58.000 -1.105 0.000 1.135 311 F CB 0.964 38.618 39.000 -2.242 0.000 1.120 311 F HN 0.441 nan 8.300 nan 0.000 0.495 312 N N 3.624 122.361 118.700 0.061 0.000 2.518 312 N HA 0.087 4.827 4.740 -0.000 0.000 0.254 312 N C 0.385 176.197 175.510 0.502 0.000 0.979 312 N CA -0.229 52.954 53.050 0.220 0.000 0.930 312 N CB 1.342 39.906 38.487 0.128 0.000 1.152 312 N HN 0.800 nan 8.380 nan 0.000 0.505 313 Q N 2.520 122.624 119.800 0.507 0.000 2.230 313 Q HA 0.022 4.362 4.340 -0.000 0.000 0.202 313 Q C 1.360 177.550 176.000 0.317 0.000 0.963 313 Q CA 1.550 57.623 55.803 0.449 0.000 0.866 313 Q CB 0.010 28.949 28.738 0.335 0.000 0.931 313 Q HN 0.804 nan 8.270 nan 0.000 0.452 314 G N -0.056 108.888 108.800 0.241 0.000 2.402 314 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.216 314 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.216 314 G C 1.353 176.331 174.900 0.130 0.000 1.162 314 G CA 0.924 46.123 45.100 0.165 0.000 0.777 314 G HN 0.261 nan 8.290 nan 0.000 0.539 315 V N 1.838 121.832 119.914 0.132 0.000 2.244 315 V HA 0.020 4.140 4.120 -0.000 0.000 0.244 315 V C -0.496 175.629 176.094 0.052 0.000 1.042 315 V CA 1.396 63.747 62.300 0.085 0.000 1.006 315 V CB -1.419 30.452 31.823 0.080 0.000 0.641 315 V HN 0.395 nan 8.190 nan 0.000 0.446 316 P HA 0.480 nan 4.420 nan 0.000 0.285 316 P C -0.916 176.479 177.300 0.158 0.000 1.269 316 P CA -0.196 63.000 63.100 0.160 0.000 0.844 316 P CB 1.775 33.553 31.700 0.130 0.000 1.094 317 E N -0.598 119.749 120.200 0.244 0.000 2.439 317 E HA 0.552 4.902 4.350 -0.000 0.000 0.279 317 E C -1.451 175.219 176.600 0.117 0.000 1.077 317 E CA -1.096 55.391 56.400 0.145 0.000 0.849 317 E CB 1.444 31.177 29.700 0.055 0.000 1.408 317 E HN 0.235 nan 8.360 nan 0.000 0.457 318 V N -2.154 117.731 119.914 -0.047 0.000 3.040 318 V HA 0.649 4.769 4.120 -0.000 0.000 0.312 318 V C -1.171 174.757 176.094 -0.276 0.000 1.115 318 V CA -0.844 61.292 62.300 -0.273 0.000 0.998 318 V CB 1.701 33.234 31.823 -0.484 0.000 1.042 318 V HN 0.769 nan 8.190 nan 0.000 0.433 319 Q N 2.167 121.739 119.800 -0.380 0.000 2.330 319 Q HA 0.775 5.115 4.340 -0.000 0.000 0.269 319 Q C -1.328 174.415 176.000 -0.428 0.000 1.022 319 Q CA -0.463 55.133 55.803 -0.346 0.000 0.796 319 Q CB 2.716 31.239 28.738 -0.359 0.000 1.271 319 Q HN 0.796 nan 8.270 nan 0.000 0.450 320 I N 0.979 121.330 120.570 -0.365 0.000 2.689 320 I HA 0.909 5.079 4.170 -0.000 0.000 0.299 320 I C -0.753 175.260 176.117 -0.174 0.000 1.059 320 I CA -1.030 60.035 61.300 -0.393 0.000 1.055 320 I CB 2.180 39.777 38.000 -0.671 0.000 1.243 320 I HN 0.631 nan 8.210 nan 0.000 0.425 321 A N 4.881 127.633 122.820 -0.113 0.000 2.604 321 A HA 0.819 5.139 4.320 -0.000 0.000 0.295 321 A C -3.002 174.677 177.584 0.157 0.000 1.067 321 A CA -1.498 50.586 52.037 0.077 0.000 0.683 321 A CB 1.649 20.512 19.000 -0.227 0.000 1.281 321 A HN 0.363 nan 8.150 nan 0.000 0.407 322 P HA 0.285 nan 4.420 nan 0.000 0.268 322 P C 0.252 177.644 177.300 0.152 0.000 1.205 322 P CA -0.025 63.161 63.100 0.143 0.000 0.771 322 P CB 0.415 32.169 31.700 0.089 0.000 0.858 323 V N 0.214 120.204 119.914 0.127 0.000 2.843 323 V HA 0.408 4.528 4.120 -0.000 0.000 0.305 323 V C 0.475 176.631 176.094 0.103 0.000 1.065 323 V CA -0.935 61.466 62.300 0.168 0.000 1.116 323 V CB -0.398 31.548 31.823 0.206 0.000 0.968 323 V HN 0.629 nan 8.190 nan 0.000 0.487 324 A N 4.497 127.354 122.820 0.063 0.000 2.354 324 A HA 0.626 4.946 4.320 -0.000 0.000 0.281 324 A C 0.289 177.879 177.584 0.010 0.000 1.174 324 A CA 0.094 52.128 52.037 -0.005 0.000 0.828 324 A CB -0.239 18.705 19.000 -0.093 0.000 1.099 324 A HN 1.290 nan 8.150 nan 0.000 0.516 325 E N 0.000 120.209 120.200 0.016 0.000 2.725 325 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 325 E CA 0.000 56.416 56.400 0.027 0.000 0.976 325 E CB 0.000 29.734 29.700 0.057 0.000 0.812 325 E HN 0.000 nan 8.360 nan 0.000 0.440