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 4apr_1_E 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 0.061 0.000 1.274 1 A CA 0.000 52.072 52.037 0.058 0.000 0.836 1 A CB 0.000 19.045 19.000 0.075 0.000 0.831 2 G N -0.536 108.301 108.800 0.063 0.000 2.647 2 G HA2 0.496 4.456 3.960 0.000 0.000 0.271 2 G HA3 0.496 4.456 3.960 0.000 0.000 0.271 2 G C 0.131 175.080 174.900 0.082 0.000 1.300 2 G CA 0.133 45.271 45.100 0.062 0.000 0.997 2 G HN 1.516 nan 8.290 nan 0.000 0.533 3 V N 0.789 120.751 119.914 0.079 0.000 2.529 3 V HA 0.432 4.552 4.120 0.000 0.000 0.292 3 V C 1.557 177.734 176.094 0.139 0.000 1.028 3 V CA 1.149 63.505 62.300 0.093 0.000 1.074 3 V CB 0.103 31.970 31.823 0.074 0.000 0.958 3 V HN 1.822 nan 8.190 nan 0.000 0.481 4 G N 3.685 112.585 108.800 0.166 0.000 2.148 4 G HA2 -0.239 3.721 3.960 0.000 0.000 0.254 4 G HA3 -0.239 3.721 3.960 0.000 0.000 0.254 4 G C 0.268 175.376 174.900 0.346 0.000 0.981 4 G CA 0.191 45.454 45.100 0.272 0.000 0.670 4 G HN 0.749 nan 8.290 nan 0.000 0.528 5 T N 0.596 115.295 114.554 0.242 0.000 2.771 5 T HA 0.526 4.876 4.350 0.000 0.000 0.291 5 T C 0.101 174.940 174.700 0.231 0.000 0.954 5 T CA -0.141 62.094 62.100 0.226 0.000 1.045 5 T CB 2.214 71.174 68.868 0.153 0.000 0.917 5 T HN 0.526 nan 8.240 nan 0.000 0.484 6 V N 7.144 127.220 119.914 0.270 0.000 2.380 6 V HA 0.318 4.438 4.120 0.000 0.000 0.286 6 V C -2.435 173.738 176.094 0.132 0.000 1.015 6 V CA -2.231 60.199 62.300 0.216 0.000 0.834 6 V CB 1.278 33.291 31.823 0.318 0.000 1.009 6 V HN 0.662 nan 8.190 nan 0.000 0.428 7 P HA 0.292 nan 4.420 nan 0.000 0.271 7 P C -0.397 176.895 177.300 -0.013 0.000 1.220 7 P CA -0.067 63.069 63.100 0.060 0.000 0.768 7 P CB 0.455 32.188 31.700 0.054 0.000 0.848 8 M N 1.765 121.353 119.600 -0.019 0.000 2.573 8 M HA 0.409 4.889 4.480 0.000 0.000 0.309 8 M C 0.255 176.486 176.300 -0.116 0.000 1.202 8 M CA -0.166 55.074 55.300 -0.100 0.000 0.975 8 M CB 0.721 33.311 32.600 -0.016 0.000 1.600 8 M HN 0.129 nan 8.290 nan 0.000 0.479 9 T N 0.731 115.103 114.554 -0.303 0.000 2.792 9 T HA 0.246 4.596 4.350 0.000 0.000 0.280 9 T C -0.775 173.668 174.700 -0.427 0.000 0.990 9 T CA -0.596 61.247 62.100 -0.430 0.000 0.960 9 T CB 1.249 69.644 68.868 -0.788 0.000 0.939 9 T HN 0.437 nan 8.240 nan 0.000 0.439 10 D N 2.293 122.532 120.400 -0.268 0.000 2.316 10 D HA 0.095 4.735 4.640 0.000 0.000 0.245 10 D C -0.867 175.285 176.300 -0.245 0.000 1.171 10 D CA -0.325 53.422 54.000 -0.421 0.000 0.856 10 D CB 0.329 40.982 40.800 -0.246 0.000 1.090 10 D HN 0.514 nan 8.370 nan 0.000 0.476 11 Y N 4.484 124.583 120.300 -0.336 0.000 2.327 11 Y HA 0.421 4.971 4.550 0.000 0.000 0.336 11 Y C 1.119 176.969 175.900 -0.084 0.000 1.035 11 Y CA 0.738 58.786 58.100 -0.086 0.000 1.165 11 Y CB 0.616 39.137 38.460 0.102 0.000 1.181 11 Y HN 0.681 nan 8.280 nan 0.000 0.494 12 G N 4.972 113.382 108.800 -0.651 0.000 2.582 12 G HA2 -0.393 3.567 3.960 0.000 0.000 0.288 12 G HA3 -0.393 3.567 3.960 0.000 0.000 0.288 12 G C -0.592 174.167 174.900 -0.235 0.000 1.247 12 G CA 0.329 45.131 45.100 -0.497 0.000 0.972 12 G HN 0.904 nan 8.290 nan 0.000 0.557 13 N N 2.345 120.956 118.700 -0.148 0.000 2.968 13 N HA 0.434 5.174 4.740 0.000 0.000 0.271 13 N C -0.608 174.957 175.510 0.092 0.000 1.174 13 N CA 0.247 53.269 53.050 -0.046 0.000 1.096 13 N CB 0.466 38.912 38.487 -0.068 0.000 1.403 13 N HN 0.545 nan 8.380 nan 0.000 0.522 14 D N 0.285 120.668 120.400 -0.027 0.000 2.689 14 D HA -0.204 4.436 4.640 0.000 0.000 0.237 14 D C 0.677 177.012 176.300 0.058 0.000 1.148 14 D CA 0.610 54.589 54.000 -0.035 0.000 0.656 14 D CB -1.135 39.762 40.800 0.163 0.000 1.050 14 D HN 0.583 nan 8.370 nan 0.000 0.426 15 I N -0.243 120.348 120.570 0.035 0.000 2.480 15 I HA -0.084 4.086 4.170 0.000 0.000 0.251 15 I C 1.198 177.380 176.117 0.108 0.000 1.124 15 I CA 0.935 62.324 61.300 0.148 0.000 1.444 15 I CB 0.056 38.210 38.000 0.257 0.000 1.098 15 I HN 0.216 nan 8.210 nan 0.000 0.428 16 E N -0.897 119.307 120.200 0.005 0.000 2.409 16 E HA 0.394 4.744 4.350 0.000 0.000 0.280 16 E C -1.708 174.791 176.600 -0.167 0.000 1.079 16 E CA -0.859 55.589 56.400 0.080 0.000 0.840 16 E CB 0.972 30.780 29.700 0.180 0.000 1.309 16 E HN -0.052 nan 8.360 nan 0.000 0.447 17 Y N 0.254 120.624 120.300 0.116 0.000 2.406 17 Y HA 0.551 5.101 4.550 0.000 0.000 0.340 17 Y C -0.998 174.916 175.900 0.022 0.000 0.975 17 Y CA -0.889 57.213 58.100 0.004 0.000 1.056 17 Y CB 1.724 40.169 38.460 -0.025 0.000 1.210 17 Y HN 0.624 nan 8.280 nan 0.000 0.448 18 Y N -0.276 120.027 120.300 0.004 0.000 2.545 18 Y HA 1.012 5.562 4.550 0.000 0.000 0.348 18 Y C -0.414 175.354 175.900 -0.219 0.000 1.002 18 Y CA -1.926 56.105 58.100 -0.115 0.000 1.039 18 Y CB 1.666 40.095 38.460 -0.052 0.000 1.271 18 Y HN 0.725 nan 8.280 nan 0.000 0.467 19 G N 1.303 110.007 108.800 -0.160 0.000 2.569 19 G HA2 0.481 4.441 3.960 0.000 0.000 0.300 19 G HA3 0.481 4.441 3.960 0.000 0.000 0.300 19 G C -1.798 173.186 174.900 0.139 0.000 1.269 19 G CA -1.296 43.701 45.100 -0.172 0.000 0.959 19 G HN 0.652 nan 8.290 nan 0.000 0.478 20 Q N -0.181 119.697 119.800 0.131 0.000 2.279 20 Q HA 0.487 4.827 4.340 0.000 0.000 0.256 20 Q C -0.801 175.300 176.000 0.169 0.000 0.937 20 Q CA -0.305 55.587 55.803 0.149 0.000 0.933 20 Q CB 2.261 31.058 28.738 0.099 0.000 1.189 20 Q HN 0.227 nan 8.270 nan 0.000 0.417 21 V N 2.131 122.151 119.914 0.176 0.000 2.656 21 V HA 0.328 4.448 4.120 0.000 0.000 0.307 21 V C -0.251 175.957 176.094 0.190 0.000 1.051 21 V CA -0.739 61.646 62.300 0.141 0.000 0.893 21 V CB 2.273 34.140 31.823 0.073 0.000 0.999 21 V HN 0.723 nan 8.190 nan 0.000 0.426 22 T N 6.157 120.792 114.554 0.135 0.000 2.749 22 T HA 0.686 5.036 4.350 0.000 0.000 0.287 22 T C -0.312 174.492 174.700 0.173 0.000 0.970 22 T CA 0.006 62.205 62.100 0.165 0.000 0.980 22 T CB 0.370 69.291 68.868 0.090 0.000 0.924 22 T HN 0.401 nan 8.240 nan 0.000 0.456 23 I N 2.466 123.221 120.570 0.308 0.000 2.509 23 I HA 0.686 4.856 4.170 0.000 0.000 0.293 23 I C 0.763 177.060 176.117 0.301 0.000 1.020 23 I CA -0.511 60.911 61.300 0.203 0.000 1.088 23 I CB 1.804 39.795 38.000 -0.015 0.000 1.267 23 I HN 0.877 nan 8.210 nan 0.000 0.430 24 G N 3.886 112.816 108.800 0.217 0.000 2.685 24 G HA2 -0.104 3.856 3.960 0.000 0.000 0.387 24 G HA3 -0.104 3.856 3.960 0.000 0.000 0.387 24 G C -0.701 174.283 174.900 0.139 0.000 1.324 24 G CA -0.844 44.396 45.100 0.232 0.000 0.878 24 G HN 0.621 nan 8.290 nan 0.000 0.527 25 T N 2.149 116.772 114.554 0.114 0.000 2.881 25 T HA 0.631 4.981 4.350 0.000 0.000 0.291 25 T C -1.147 173.585 174.700 0.052 0.000 0.990 25 T CA -0.471 61.672 62.100 0.071 0.000 0.976 25 T CB 2.688 71.592 68.868 0.060 0.000 0.970 25 T HN 0.532 nan 8.240 nan 0.000 0.438 26 P HA 0.073 nan 4.420 nan 0.000 0.222 26 P C 0.703 178.032 177.300 0.049 0.000 1.147 26 P CA 0.806 63.927 63.100 0.035 0.000 0.790 26 P CB -0.026 31.686 31.700 0.019 0.000 0.780 27 G N -0.274 108.566 108.800 0.068 0.000 2.911 27 G HA2 -0.061 3.899 3.960 0.000 0.000 0.686 27 G HA3 -0.061 3.899 3.960 0.000 0.000 0.686 27 G C -1.214 173.727 174.900 0.069 0.000 1.136 27 G CA -0.845 44.315 45.100 0.100 0.000 0.764 27 G HN 0.163 nan 8.290 nan 0.000 0.626 28 K N 0.666 121.129 120.400 0.106 0.000 2.375 28 K HA 0.479 4.799 4.320 0.000 0.000 0.249 28 K C -0.136 176.382 176.600 -0.137 0.000 0.942 28 K CA -0.984 55.256 56.287 -0.078 0.000 0.806 28 K CB 2.562 34.892 32.500 -0.282 0.000 1.227 28 K HN 0.430 nan 8.250 nan 0.000 0.430 29 K N 1.818 122.059 120.400 -0.265 0.000 2.258 29 K HA 0.313 4.633 4.320 0.000 0.000 0.284 29 K C -1.094 175.251 176.600 -0.426 0.000 1.051 29 K CA -0.087 56.094 56.287 -0.177 0.000 0.923 29 K CB 0.431 32.875 32.500 -0.094 0.000 1.046 29 K HN 0.260 nan 8.250 nan 0.000 0.474 30 F N 1.430 121.387 119.950 0.011 0.000 2.546 30 F HA 0.344 4.871 4.527 0.000 0.000 0.320 30 F C 0.277 176.071 175.800 -0.009 0.000 1.076 30 F CA -1.114 56.877 58.000 -0.015 0.000 0.928 30 F CB 1.463 40.438 39.000 -0.042 0.000 1.189 30 F HN 0.343 nan 8.300 nan 0.000 0.465 31 N N 3.883 122.651 118.700 0.113 0.000 2.485 31 N HA 0.439 5.179 4.740 0.000 0.000 0.243 31 N C -1.098 174.405 175.510 -0.012 0.000 0.987 31 N CA -0.174 52.906 53.050 0.050 0.000 0.940 31 N CB 1.026 39.426 38.487 -0.145 0.000 1.122 31 N HN 0.455 nan 8.380 nan 0.000 0.509 32 L N 0.520 121.809 121.223 0.109 0.000 2.334 32 L HA 0.417 4.757 4.340 0.000 0.000 0.273 32 L C 0.298 177.287 176.870 0.198 0.000 1.013 32 L CA -1.124 53.738 54.840 0.037 0.000 0.816 32 L CB 1.553 43.605 42.059 -0.013 0.000 1.278 32 L HN 0.262 nan 8.230 nan 0.000 0.431 33 D N 1.494 121.936 120.400 0.071 0.000 2.295 33 D HA 0.205 4.845 4.640 0.000 0.000 0.248 33 D C -0.834 175.604 176.300 0.230 0.000 1.154 33 D CA -0.165 53.930 54.000 0.157 0.000 0.857 33 D CB 0.568 41.406 40.800 0.063 0.000 1.117 33 D HN 0.020 nan 8.370 nan 0.000 0.468 34 F N 2.863 122.744 119.950 -0.115 0.000 2.438 34 F HA 0.207 4.734 4.527 -0.000 0.000 0.360 34 F C 0.676 176.427 175.800 -0.081 0.000 1.118 34 F CA -0.816 57.051 58.000 -0.223 0.000 1.164 34 F CB 0.397 39.043 39.000 -0.590 0.000 1.131 34 F HN 0.254 nan 8.300 nan 0.000 0.527 35 D N 1.845 122.275 120.400 0.050 0.000 2.440 35 D HA 0.155 4.795 4.640 0.000 0.000 0.239 35 D C 0.936 177.292 176.300 0.094 0.000 1.084 35 D CA -0.326 53.728 54.000 0.090 0.000 0.843 35 D CB 1.115 41.968 40.800 0.088 0.000 1.097 35 D HN 0.517 nan 8.370 nan 0.000 0.531 36 T N 0.021 114.633 114.554 0.095 0.000 3.160 36 T HA 0.109 4.459 4.350 0.000 0.000 0.257 36 T C 1.522 176.436 174.700 0.356 0.000 1.147 36 T CA 0.326 62.511 62.100 0.143 0.000 1.064 36 T CB 0.109 68.885 68.868 -0.154 0.000 0.949 36 T HN 0.317 nan 8.240 nan 0.000 0.526 37 G N 0.825 109.806 108.800 0.303 0.000 3.088 37 G HA2 0.414 4.374 3.960 0.000 0.000 0.217 37 G HA3 0.414 4.374 3.960 0.000 0.000 0.217 37 G C 0.290 175.490 174.900 0.500 0.000 1.159 37 G CA 0.128 45.452 45.100 0.374 0.000 0.760 37 G HN 0.797 nan 8.290 nan 0.000 0.550 38 S N -1.628 114.304 115.700 0.386 0.000 2.596 38 S HA 0.601 5.071 4.470 0.000 0.000 0.270 38 S C -0.304 174.413 174.600 0.195 0.000 1.155 38 S CA -0.310 58.089 58.200 0.331 0.000 0.827 38 S CB 1.831 65.289 63.200 0.430 0.000 1.130 38 S HN 0.028 nan 8.310 nan 0.000 0.467 39 S N 0.333 116.109 115.700 0.127 0.000 2.941 39 S HA 0.398 4.868 4.470 0.000 0.000 0.251 39 S C -1.450 173.142 174.600 -0.012 0.000 1.029 39 S CA -0.540 57.681 58.200 0.035 0.000 1.062 39 S CB -0.183 63.028 63.200 0.018 0.000 0.977 39 S HN 0.703 nan 8.310 nan 0.000 0.552 40 D N 1.657 122.065 120.400 0.014 0.000 2.375 40 D HA 0.357 4.997 4.640 0.000 0.000 0.247 40 D C -0.894 175.352 176.300 -0.091 0.000 1.061 40 D CA -0.309 53.660 54.000 -0.052 0.000 0.834 40 D CB 1.439 42.225 40.800 -0.023 0.000 1.247 40 D HN 0.131 nan 8.370 nan 0.000 0.489 41 L N 4.653 125.749 121.223 -0.212 0.000 2.259 41 L HA 0.443 4.783 4.340 0.000 0.000 0.288 41 L C -0.924 175.766 176.870 -0.301 0.000 1.051 41 L CA -0.580 54.083 54.840 -0.296 0.000 0.824 41 L CB 0.096 41.962 42.059 -0.323 0.000 1.206 41 L HN 0.468 nan 8.230 nan 0.000 0.429 42 W N 7.225 128.287 121.300 -0.397 0.000 2.864 42 W HA 0.732 5.392 4.660 0.000 0.000 0.343 42 W C -1.560 174.779 176.519 -0.301 0.000 1.109 42 W CA -1.150 55.931 57.345 -0.440 0.000 1.192 42 W CB 1.307 30.441 29.460 -0.543 0.000 1.426 42 W HN 0.336 nan 8.180 nan 0.000 0.529 43 I N 0.299 120.901 120.570 0.053 0.000 2.827 43 I HA 0.707 4.877 4.170 0.000 0.000 0.298 43 I C -0.230 176.028 176.117 0.235 0.000 1.235 43 I CA -1.304 59.942 61.300 -0.089 0.000 1.021 43 I CB 1.604 39.343 38.000 -0.435 0.000 1.259 43 I HN 0.582 nan 8.210 nan 0.000 0.427 44 A N 3.415 126.370 122.820 0.227 0.000 2.520 44 A HA 0.548 4.868 4.320 0.000 0.000 0.245 44 A C 0.401 178.125 177.584 0.234 0.000 1.072 44 A CA 0.519 52.718 52.037 0.269 0.000 0.761 44 A CB -0.220 18.912 19.000 0.222 0.000 1.004 44 A HN 1.031 nan 8.150 nan 0.000 0.499 45 S N 0.244 116.073 115.700 0.215 0.000 2.740 45 S HA 0.604 5.074 4.470 0.000 0.000 0.300 45 S C 0.589 175.270 174.600 0.134 0.000 1.147 45 S CA 0.142 58.467 58.200 0.208 0.000 0.871 45 S CB 1.066 64.404 63.200 0.231 0.000 1.173 45 S HN 1.314 nan 8.310 nan 0.000 0.510 46 T N -1.009 113.597 114.554 0.087 0.000 3.252 46 T HA 0.269 4.619 4.350 0.000 0.000 0.250 46 T C 0.997 175.717 174.700 0.033 0.000 1.123 46 T CA 0.191 62.315 62.100 0.040 0.000 1.006 46 T CB -0.840 68.024 68.868 -0.006 0.000 0.992 46 T HN 0.510 nan 8.240 nan 0.000 0.547 47 L N 0.007 121.263 121.223 0.054 0.000 2.616 47 L HA 0.379 4.719 4.340 0.000 0.000 0.229 47 L C 1.309 178.204 176.870 0.041 0.000 1.110 47 L CA -0.559 54.307 54.840 0.043 0.000 0.884 47 L CB 0.167 42.261 42.059 0.058 0.000 1.115 47 L HN 0.356 nan 8.230 nan 0.000 0.481 48 C N 1.332 120.665 119.300 0.056 0.000 2.576 48 C HA 0.180 4.640 4.460 0.000 0.000 0.401 48 C C 1.972 176.983 174.990 0.036 0.000 1.314 48 C CA 0.201 59.249 59.018 0.050 0.000 1.855 48 C CB 0.219 28.009 27.740 0.084 0.000 2.537 48 C HN 0.542 nan 8.230 nan 0.000 0.578 49 T N 0.703 115.269 114.554 0.020 0.000 3.054 49 T HA 0.118 4.468 4.350 0.000 0.000 0.255 49 T C 0.500 175.211 174.700 0.019 0.000 1.035 49 T CA 0.197 62.306 62.100 0.015 0.000 0.941 49 T CB -0.335 68.535 68.868 0.003 0.000 1.026 49 T HN 0.843 nan 8.240 nan 0.000 0.533 50 N N -0.397 118.320 118.700 0.029 0.000 2.381 50 N HA 0.188 4.928 4.740 0.000 0.000 0.257 50 N C -0.692 174.854 175.510 0.061 0.000 1.409 50 N CA -0.541 52.531 53.050 0.036 0.000 0.836 50 N CB -0.792 37.711 38.487 0.027 0.000 1.384 50 N HN 0.228 nan 8.380 nan 0.000 0.490 51 C N 0.561 119.903 119.300 0.070 0.000 2.443 51 C HA 0.828 5.288 4.460 0.000 0.000 0.369 51 C C 1.537 176.576 174.990 0.082 0.000 1.241 51 C CA -0.273 58.804 59.018 0.097 0.000 2.413 51 C CB 0.503 28.309 27.740 0.110 0.000 2.451 51 C HN 0.522 nan 8.230 nan 0.000 0.595 52 G N 1.207 110.062 108.800 0.091 0.000 2.483 52 G HA2 0.335 4.295 3.960 0.000 0.000 0.248 52 G HA3 0.335 4.295 3.960 0.000 0.000 0.248 52 G C 0.851 175.782 174.900 0.053 0.000 1.248 52 G CA 0.277 45.417 45.100 0.067 0.000 0.838 52 G HN 0.983 nan 8.290 nan 0.000 0.566 53 S N 0.893 116.616 115.700 0.039 0.000 2.496 53 S HA 0.025 4.495 4.470 0.000 0.000 0.224 53 S C 2.130 176.743 174.600 0.022 0.000 0.996 53 S CA 0.753 58.970 58.200 0.029 0.000 0.927 53 S CB 0.310 63.523 63.200 0.023 0.000 0.774 53 S HN 0.759 nan 8.310 nan 0.000 0.524 54 G N 0.694 109.506 108.800 0.021 0.000 2.551 54 G HA2 0.088 4.048 3.960 0.000 0.000 0.216 54 G HA3 0.088 4.048 3.960 0.000 0.000 0.216 54 G C 0.598 175.500 174.900 0.003 0.000 1.137 54 G CA -0.282 44.824 45.100 0.009 0.000 0.798 54 G HN 0.514 nan 8.290 nan 0.000 0.536 55 Q N 0.597 120.410 119.800 0.020 0.000 2.421 55 Q HA 0.283 4.623 4.340 0.000 0.000 0.255 55 Q C -0.417 175.605 176.000 0.036 0.000 1.013 55 Q CA 0.158 55.978 55.803 0.029 0.000 0.895 55 Q CB 0.710 29.489 28.738 0.069 0.000 1.271 55 Q HN 0.042 nan 8.270 nan 0.000 0.460 56 T N 3.009 117.586 114.554 0.038 0.000 2.806 56 T HA 0.266 4.616 4.350 0.000 0.000 0.290 56 T C -0.347 174.471 174.700 0.197 0.000 0.966 56 T CA -0.506 61.601 62.100 0.012 0.000 1.060 56 T CB 0.517 69.275 68.868 -0.183 0.000 0.927 56 T HN 0.272 nan 8.240 nan 0.000 0.485 57 K N 2.415 122.929 120.400 0.190 0.000 2.274 57 K HA 0.261 4.581 4.320 0.000 0.000 0.262 57 K C -0.864 175.966 176.600 0.383 0.000 0.961 57 K CA -0.842 55.618 56.287 0.289 0.000 0.833 57 K CB 1.741 34.332 32.500 0.152 0.000 1.102 57 K HN 0.632 nan 8.250 nan 0.000 0.436 58 Y N 2.615 123.115 120.300 0.335 0.000 2.544 58 Y HA -0.036 4.514 4.550 0.000 0.000 0.330 58 Y C -0.220 175.733 175.900 0.090 0.000 1.136 58 Y CA 0.233 58.474 58.100 0.235 0.000 1.417 58 Y CB 0.516 38.938 38.460 -0.065 0.000 1.229 58 Y HN 0.505 nan 8.280 nan 0.000 0.532 59 D N 8.947 129.039 120.400 -0.512 0.000 2.441 59 D HA 0.289 4.929 4.640 0.000 0.000 0.231 59 D C -2.073 173.741 176.300 -0.810 0.000 1.073 59 D CA -2.636 51.079 54.000 -0.475 0.000 0.850 59 D CB 1.858 42.512 40.800 -0.244 0.000 1.062 59 D HN 0.320 nan 8.370 nan 0.000 0.524 60 P HA -0.138 nan 4.420 nan 0.000 0.216 60 P C 0.860 177.834 177.300 -0.542 0.000 1.150 60 P CA 0.886 63.453 63.100 -0.888 0.000 0.843 60 P CB 0.325 31.326 31.700 -1.165 0.000 0.787 61 N N -0.616 117.870 118.700 -0.357 0.000 2.364 61 N HA -0.134 4.606 4.740 0.000 0.000 0.183 61 N C 1.318 176.748 175.510 -0.133 0.000 1.022 61 N CA 0.957 53.895 53.050 -0.188 0.000 0.883 61 N CB -0.485 37.921 38.487 -0.134 0.000 0.965 61 N HN 0.431 nan 8.380 nan 0.000 0.438 62 Q N -0.851 118.846 119.800 -0.172 0.000 2.219 62 Q HA 0.195 4.535 4.340 0.000 0.000 0.209 62 Q C -0.240 175.713 176.000 -0.078 0.000 0.854 62 Q CA -0.055 55.680 55.803 -0.112 0.000 0.960 62 Q CB 0.772 29.438 28.738 -0.120 0.000 1.116 62 Q HN -0.017 nan 8.270 nan 0.000 0.500 63 S N 0.834 116.489 115.700 -0.076 0.000 2.530 63 S HA 0.202 4.672 4.470 0.000 0.000 0.322 63 S C 0.860 175.510 174.600 0.084 0.000 1.085 63 S CA -0.465 57.755 58.200 0.033 0.000 1.096 63 S CB 1.138 64.410 63.200 0.120 0.000 0.988 63 S HN 0.302 nan 8.310 nan 0.000 0.466 64 S N 2.718 118.462 115.700 0.073 0.000 2.522 64 S HA -0.046 4.424 4.470 0.000 0.000 0.227 64 S C 1.225 175.880 174.600 0.092 0.000 0.986 64 S CA 0.860 59.103 58.200 0.072 0.000 0.929 64 S CB -0.514 62.713 63.200 0.045 0.000 0.769 64 S HN 0.800 nan 8.310 nan 0.000 0.529 65 T N -1.747 112.877 114.554 0.116 0.000 3.145 65 T HA 0.261 4.611 4.350 0.000 0.000 0.255 65 T C 0.042 174.832 174.700 0.149 0.000 1.039 65 T CA -0.685 61.478 62.100 0.104 0.000 0.928 65 T CB -0.757 68.156 68.868 0.075 0.000 1.029 65 T HN 0.477 nan 8.240 nan 0.000 0.554 66 Y N 2.597 122.944 120.300 0.078 0.000 2.359 66 Y HA 0.471 5.021 4.550 0.000 0.000 0.330 66 Y C -0.006 175.929 175.900 0.059 0.000 1.143 66 Y CA -0.681 57.481 58.100 0.104 0.000 1.318 66 Y CB 0.745 39.292 38.460 0.146 0.000 1.234 66 Y HN 0.087 nan 8.280 nan 0.000 0.522 67 Q N 5.211 124.645 119.800 -0.609 0.000 2.292 67 Q HA 0.609 4.949 4.340 0.000 0.000 0.270 67 Q C -1.343 174.158 176.000 -0.831 0.000 1.024 67 Q CA -0.621 54.860 55.803 -0.535 0.000 0.768 67 Q CB 1.554 30.147 28.738 -0.243 0.000 1.250 67 Q HN 0.905 nan 8.270 nan 0.000 0.447 68 A N 3.376 125.765 122.820 -0.719 0.000 2.425 68 A HA 0.477 4.797 4.320 0.000 0.000 0.242 68 A C -0.383 177.092 177.584 -0.183 0.000 1.077 68 A CA 0.148 51.945 52.037 -0.400 0.000 0.781 68 A CB 0.319 19.247 19.000 -0.119 0.000 1.020 68 A HN 0.773 nan 8.150 nan 0.000 0.494 69 D N 0.542 120.900 120.400 -0.069 0.000 2.819 69 D HA 0.432 5.072 4.640 0.000 0.000 0.232 69 D C 0.898 177.206 176.300 0.013 0.000 1.160 69 D CA 0.190 54.169 54.000 -0.035 0.000 0.858 69 D CB 1.856 42.630 40.800 -0.042 0.000 1.610 69 D HN 0.447 nan 8.370 nan 0.000 0.481 70 G N 2.160 110.964 108.800 0.007 0.000 2.650 70 G HA2 -0.037 3.923 3.960 0.000 0.000 0.214 70 G HA3 -0.037 3.923 3.960 0.000 0.000 0.214 70 G C 0.734 175.650 174.900 0.028 0.000 1.136 70 G CA 0.142 45.252 45.100 0.018 0.000 0.789 70 G HN 0.330 nan 8.290 nan 0.000 0.536 71 R N 0.191 120.713 120.500 0.037 0.000 2.500 71 R HA 0.518 4.858 4.340 0.000 0.000 0.277 71 R C 0.143 176.503 176.300 0.100 0.000 1.026 71 R CA -0.153 55.979 56.100 0.054 0.000 1.058 71 R CB 1.084 31.411 30.300 0.046 0.000 1.078 71 R HN 0.193 nan 8.270 nan 0.000 0.509 72 T N -1.532 113.078 114.554 0.093 0.000 2.950 72 T HA 0.678 5.028 4.350 0.000 0.000 0.288 72 T C -0.659 174.141 174.700 0.167 0.000 1.035 72 T CA -0.898 61.257 62.100 0.093 0.000 1.028 72 T CB 1.532 70.385 68.868 -0.024 0.000 1.109 72 T HN 0.754 nan 8.240 nan 0.000 0.514 73 W N -0.114 121.154 121.300 -0.052 0.000 3.118 73 W HA 0.735 5.395 4.660 0.000 0.000 0.328 73 W C -1.791 174.671 176.519 -0.095 0.000 1.239 73 W CA -1.140 56.163 57.345 -0.068 0.000 1.176 73 W CB 0.957 30.378 29.460 -0.065 0.000 1.433 73 W HN 0.985 nan 8.180 nan 0.000 0.562 74 S N 2.041 117.664 115.700 -0.128 0.000 2.543 74 S HA 0.735 5.205 4.470 0.000 0.000 0.273 74 S C -1.984 172.584 174.600 -0.054 0.000 1.152 74 S CA -0.567 57.443 58.200 -0.316 0.000 0.910 74 S CB 1.702 64.746 63.200 -0.260 0.000 1.105 74 S HN 0.615 nan 8.310 nan 0.000 0.465 75 I N 2.578 123.084 120.570 -0.107 0.000 2.894 75 I HA 0.725 4.895 4.170 0.000 0.000 0.302 75 I C -1.167 174.827 176.117 -0.206 0.000 1.188 75 I CA -0.223 61.006 61.300 -0.118 0.000 1.014 75 I CB 2.271 40.222 38.000 -0.081 0.000 1.242 75 I HN 0.670 nan 8.210 nan 0.000 0.430 76 S N 4.848 120.392 115.700 -0.259 0.000 2.736 76 S HA 0.553 5.023 4.470 0.000 0.000 0.285 76 S C -1.371 173.125 174.600 -0.172 0.000 1.163 76 S CA -0.366 57.750 58.200 -0.140 0.000 1.025 76 S CB 0.580 63.763 63.200 -0.029 0.000 1.030 76 S HN 0.446 nan 8.310 nan 0.000 0.486 77 Y N 2.135 122.561 120.300 0.211 0.000 2.326 77 Y HA 0.425 4.975 4.550 0.000 0.000 0.324 77 Y C 1.886 177.897 175.900 0.185 0.000 1.291 77 Y CA 0.116 58.350 58.100 0.225 0.000 1.348 77 Y CB 0.667 39.288 38.460 0.267 0.000 1.294 77 Y HN 0.762 nan 8.280 nan 0.000 0.525 78 G N 0.199 109.219 108.800 0.367 0.000 2.450 78 G HA2 -0.272 3.688 3.960 0.000 0.000 0.220 78 G HA3 -0.272 3.688 3.960 0.000 0.000 0.220 78 G C 0.833 175.884 174.900 0.251 0.000 1.130 78 G CA 1.130 46.407 45.100 0.295 0.000 0.760 78 G HN 0.794 nan 8.290 nan 0.000 0.557 79 D N -0.974 119.554 120.400 0.213 0.000 2.328 79 D HA 0.257 4.897 4.640 0.000 0.000 0.226 79 D C 1.659 178.020 176.300 0.101 0.000 1.066 79 D CA 0.541 54.617 54.000 0.127 0.000 0.861 79 D CB -0.450 40.387 40.800 0.061 0.000 0.912 79 D HN 0.463 nan 8.370 nan 0.000 0.521 80 G N -0.069 108.820 108.800 0.147 0.000 2.175 80 G HA2 -0.288 3.672 3.960 0.000 0.000 0.244 80 G HA3 -0.288 3.672 3.960 0.000 0.000 0.244 80 G C 0.476 175.441 174.900 0.109 0.000 0.982 80 G CA 0.356 45.522 45.100 0.110 0.000 0.641 80 G HN 0.755 nan 8.290 nan 0.000 0.527 81 S N -0.194 115.588 115.700 0.138 0.000 2.624 81 S HA 0.841 5.311 4.470 0.000 0.000 0.263 81 S C 0.355 175.190 174.600 0.391 0.000 1.287 81 S CA 0.755 59.026 58.200 0.117 0.000 0.990 81 S CB 2.019 65.022 63.200 -0.328 0.000 0.950 81 S HN 2.078 nan 8.310 nan 0.000 0.561 82 S N -1.027 114.949 115.700 0.459 0.000 2.661 82 S HA 0.888 5.358 4.470 0.000 0.000 0.268 82 S C -0.996 173.719 174.600 0.192 0.000 1.162 82 S CA -0.534 57.848 58.200 0.303 0.000 0.817 82 S CB 0.889 64.140 63.200 0.085 0.000 1.141 82 S HN 2.157 nan 8.310 nan 0.000 0.477 83 A N 0.239 122.966 122.820 -0.156 0.000 2.583 83 A HA 0.905 5.225 4.320 0.000 0.000 0.292 83 A C -0.612 176.512 177.584 -0.767 0.000 1.045 83 A CA -0.121 51.626 52.037 -0.484 0.000 0.672 83 A CB 0.680 19.081 19.000 -0.999 0.000 1.283 83 A HN 2.405 nan 8.150 nan 0.000 0.419 84 S N -0.556 114.564 115.700 -0.968 0.000 2.588 84 S HA 0.994 5.464 4.470 0.000 0.000 0.269 84 S C -0.061 173.746 174.600 -1.322 0.000 1.157 84 S CA 0.328 57.704 58.200 -1.374 0.000 0.824 84 S CB 1.177 63.951 63.200 -0.710 0.000 1.126 84 S HN 2.781 nan 8.310 nan 0.000 0.464 85 G N 0.283 108.228 108.800 -1.424 0.000 2.441 85 G HA2 0.452 4.412 3.960 0.000 0.000 0.225 85 G HA3 0.452 4.412 3.960 0.000 0.000 0.225 85 G C -1.559 173.206 174.900 -0.225 0.000 1.200 85 G CA -0.222 44.572 45.100 -0.511 0.000 0.947 85 G HN 1.668 nan 8.290 nan 0.000 0.484 86 I N -1.523 119.217 120.570 0.284 0.000 2.846 86 I HA 0.862 5.032 4.170 0.000 0.000 0.307 86 I C -0.626 175.746 176.117 0.425 0.000 1.053 86 I CA -1.195 60.305 61.300 0.334 0.000 1.050 86 I CB 1.849 39.963 38.000 0.189 0.000 1.239 86 I HN 0.394 nan 8.210 nan 0.000 0.439 87 L N 3.386 124.762 121.223 0.256 0.000 2.439 87 L HA 0.879 5.219 4.340 0.000 0.000 0.259 87 L C 0.328 177.232 176.870 0.056 0.000 1.129 87 L CA 0.333 55.222 54.840 0.082 0.000 0.803 87 L CB 1.378 43.456 42.059 0.032 0.000 1.161 87 L HN 1.009 nan 8.230 nan 0.000 0.462 88 A N 1.364 124.170 122.820 -0.024 0.000 2.493 88 A HA 0.750 5.070 4.320 0.000 0.000 0.300 88 A C -1.478 176.036 177.584 -0.116 0.000 1.152 88 A CA -0.630 51.380 52.037 -0.045 0.000 0.643 88 A CB 1.338 20.431 19.000 0.155 0.000 1.316 88 A HN 0.487 nan 8.150 nan 0.000 0.469 89 K N 0.306 120.616 120.400 -0.150 0.000 2.501 89 K HA 0.598 4.918 4.320 0.000 0.000 0.252 89 K C -2.100 174.453 176.600 -0.078 0.000 0.934 89 K CA -0.424 55.786 56.287 -0.128 0.000 0.797 89 K CB 1.970 34.391 32.500 -0.131 0.000 1.270 89 K HN 0.803 nan 8.250 nan 0.000 0.431 90 D N 0.790 121.150 120.400 -0.066 0.000 2.738 90 D HA 0.255 4.895 4.640 0.000 0.000 0.308 90 D C -1.530 174.748 176.300 -0.036 0.000 1.311 90 D CA -0.464 53.535 54.000 -0.002 0.000 0.799 90 D CB 1.470 42.318 40.800 0.080 0.000 1.332 90 D HN 0.525 nan 8.370 nan 0.000 0.441 91 N N -0.221 118.478 118.700 -0.002 0.000 2.498 91 N HA 0.483 5.223 4.740 0.000 0.000 0.287 91 N C -0.731 174.759 175.510 -0.033 0.000 1.097 91 N CA -0.189 52.849 53.050 -0.019 0.000 0.973 91 N CB 1.755 40.246 38.487 0.006 0.000 1.153 91 N HN 0.099 nan 8.380 nan 0.000 0.472 92 V N 1.942 121.816 119.914 -0.066 0.000 2.531 92 V HA 0.324 4.444 4.120 0.000 0.000 0.301 92 V C -0.063 175.987 176.094 -0.073 0.000 1.034 92 V CA -1.005 61.244 62.300 -0.085 0.000 0.865 92 V CB 1.832 33.560 31.823 -0.157 0.000 0.995 92 V HN 0.601 nan 8.190 nan 0.000 0.424 93 N N 4.121 122.797 118.700 -0.040 0.000 2.457 93 N HA 0.325 5.065 4.740 0.000 0.000 0.250 93 N C -1.387 174.094 175.510 -0.048 0.000 0.982 93 N CA -0.429 52.602 53.050 -0.031 0.000 0.941 93 N CB 1.636 40.128 38.487 0.009 0.000 1.120 93 N HN 0.541 nan 8.380 nan 0.000 0.505 94 L N 3.993 125.158 121.223 -0.096 0.000 2.335 94 L HA 0.411 4.751 4.340 0.000 0.000 0.268 94 L C 0.945 177.794 176.870 -0.035 0.000 1.037 94 L CA 0.028 54.783 54.840 -0.142 0.000 0.895 94 L CB 0.354 42.186 42.059 -0.378 0.000 1.266 94 L HN 0.763 nan 8.230 nan 0.000 0.439 95 G N 3.045 111.881 108.800 0.060 0.000 2.273 95 G HA2 -0.047 3.913 3.960 0.000 0.000 0.280 95 G HA3 -0.047 3.913 3.960 0.000 0.000 0.280 95 G C 0.989 175.938 174.900 0.082 0.000 1.047 95 G CA 0.509 45.677 45.100 0.113 0.000 0.869 95 G HN 1.817 nan 8.290 nan 0.000 0.502 96 G N -2.017 106.813 108.800 0.050 0.000 2.195 96 G HA2 -0.181 3.779 3.960 0.000 0.000 0.246 96 G HA3 -0.181 3.779 3.960 0.000 0.000 0.246 96 G C 0.355 175.271 174.900 0.027 0.000 0.984 96 G CA 0.329 45.453 45.100 0.041 0.000 0.633 96 G HN 1.419 nan 8.290 nan 0.000 0.525 97 L N 1.093 122.323 121.223 0.012 0.000 2.255 97 L HA 0.615 4.955 4.340 0.000 0.000 0.289 97 L C 0.226 177.074 176.870 -0.036 0.000 1.046 97 L CA -0.970 53.865 54.840 -0.008 0.000 0.816 97 L CB 1.421 43.474 42.059 -0.011 0.000 1.197 97 L HN 0.114 nan 8.230 nan 0.000 0.427 98 L N 5.954 127.163 121.223 -0.022 0.000 2.282 98 L HA 0.384 4.724 4.340 0.000 0.000 0.287 98 L C -0.095 176.751 176.870 -0.040 0.000 1.075 98 L CA 0.159 54.983 54.840 -0.028 0.000 0.839 98 L CB 0.348 42.402 42.059 -0.009 0.000 1.219 98 L HN 0.389 nan 8.230 nan 0.000 0.434 99 I N 5.681 126.211 120.570 -0.066 0.000 2.322 99 I HA 0.163 4.333 4.170 0.000 0.000 0.292 99 I C 0.338 176.418 176.117 -0.062 0.000 1.060 99 I CA -0.244 61.011 61.300 -0.076 0.000 1.309 99 I CB 0.062 37.991 38.000 -0.118 0.000 1.415 99 I HN 0.473 nan 8.210 nan 0.000 0.492 100 K N 4.918 125.290 120.400 -0.046 0.000 2.276 100 K HA 0.327 4.647 4.320 0.000 0.000 0.283 100 K C 0.876 177.447 176.600 -0.048 0.000 1.044 100 K CA -0.184 56.081 56.287 -0.038 0.000 0.944 100 K CB 1.128 33.614 32.500 -0.025 0.000 1.012 100 K HN 0.898 nan 8.250 nan 0.000 0.472 101 G N 2.504 111.275 108.800 -0.049 0.000 2.366 101 G HA2 -0.295 3.665 3.960 0.000 0.000 0.299 101 G HA3 -0.295 3.665 3.960 0.000 0.000 0.299 101 G C -0.053 174.799 174.900 -0.081 0.000 1.020 101 G CA 0.362 45.426 45.100 -0.060 0.000 1.026 101 G HN 0.586 nan 8.290 nan 0.000 0.512 102 Q N 0.294 120.035 119.800 -0.098 0.000 2.327 102 Q HA 0.537 4.877 4.340 0.000 0.000 0.254 102 Q C 0.630 176.544 176.000 -0.143 0.000 0.952 102 Q CA 0.217 55.944 55.803 -0.126 0.000 0.884 102 Q CB 0.563 29.210 28.738 -0.153 0.000 1.224 102 Q HN 0.252 nan 8.270 nan 0.000 0.422 103 T N 5.774 120.239 114.554 -0.147 0.000 2.752 103 T HA 0.408 4.758 4.350 0.000 0.000 0.295 103 T C 0.094 174.665 174.700 -0.216 0.000 0.923 103 T CA -0.227 61.776 62.100 -0.161 0.000 1.112 103 T CB -0.620 68.165 68.868 -0.138 0.000 0.884 103 T HN 0.568 nan 8.240 nan 0.000 0.525 104 I N 0.122 120.546 120.570 -0.242 0.000 2.562 104 I HA 0.682 4.852 4.170 0.000 0.000 0.301 104 I C -0.425 175.497 176.117 -0.325 0.000 1.003 104 I CA -1.098 60.011 61.300 -0.318 0.000 1.127 104 I CB 1.979 39.743 38.000 -0.393 0.000 1.304 104 I HN 0.379 nan 8.210 nan 0.000 0.446 105 E N 6.237 126.187 120.200 -0.417 0.000 2.155 105 E HA 0.477 4.827 4.350 0.000 0.000 0.264 105 E C -1.290 175.197 176.600 -0.190 0.000 0.886 105 E CA -0.624 55.427 56.400 -0.583 0.000 0.752 105 E CB 2.158 30.992 29.700 -1.442 0.000 1.133 105 E HN 0.522 nan 8.360 nan 0.000 0.414 106 L N 2.413 123.720 121.223 0.139 0.000 2.260 106 L HA 0.470 4.810 4.340 0.000 0.000 0.289 106 L C 0.439 177.605 176.870 0.493 0.000 1.057 106 L CA -0.904 54.103 54.840 0.278 0.000 0.811 106 L CB 0.896 43.087 42.059 0.220 0.000 1.184 106 L HN 0.532 nan 8.230 nan 0.000 0.429 107 A N 3.676 126.775 122.820 0.466 0.000 2.488 107 A HA 0.198 4.518 4.320 0.000 0.000 0.249 107 A C 0.858 178.516 177.584 0.123 0.000 1.083 107 A CA -0.025 52.186 52.037 0.290 0.000 0.768 107 A CB 0.331 19.477 19.000 0.244 0.000 1.017 107 A HN 0.912 nan 8.150 nan 0.000 0.496 108 K N 0.615 121.007 120.400 -0.014 0.000 2.313 108 K HA 0.132 4.452 4.320 0.000 0.000 0.197 108 K C 0.037 176.603 176.600 -0.057 0.000 1.061 108 K CA 0.509 56.777 56.287 -0.032 0.000 0.980 108 K CB 0.303 32.763 32.500 -0.067 0.000 0.888 108 K HN 0.627 nan 8.250 nan 0.000 0.502 109 R N 1.082 121.511 120.500 -0.118 0.000 2.651 109 R HA 0.254 4.594 4.340 0.000 0.000 0.278 109 R C -1.135 175.095 176.300 -0.117 0.000 1.010 109 R CA -0.536 55.504 56.100 -0.101 0.000 0.896 109 R CB 1.720 31.942 30.300 -0.129 0.000 1.211 109 R HN 0.209 nan 8.270 nan 0.000 0.456 110 E N 0.696 120.883 120.200 -0.022 0.000 2.390 110 E HA 0.704 5.054 4.350 0.000 0.000 0.277 110 E C -1.134 175.555 176.600 0.148 0.000 0.939 110 E CA -1.049 55.381 56.400 0.051 0.000 0.769 110 E CB 2.008 31.797 29.700 0.148 0.000 1.251 110 E HN 0.508 nan 8.360 nan 0.000 0.450 111 A N 1.233 124.213 122.820 0.266 0.000 2.445 111 A HA 0.467 4.787 4.320 0.000 0.000 0.242 111 A C 1.248 178.926 177.584 0.156 0.000 1.075 111 A CA 0.426 52.563 52.037 0.166 0.000 0.777 111 A CB 0.424 19.495 19.000 0.118 0.000 1.013 111 A HN 0.896 nan 8.150 nan 0.000 0.493 112 A N 1.489 124.353 122.820 0.073 0.000 1.940 112 A HA -0.126 4.194 4.320 0.000 0.000 0.219 112 A C 2.359 179.968 177.584 0.042 0.000 1.176 112 A CA 2.496 54.567 52.037 0.057 0.000 0.631 112 A CB -1.131 17.884 19.000 0.026 0.000 0.814 112 A HN 1.641 nan 8.150 nan 0.000 0.446 113 S N -1.155 114.528 115.700 -0.028 0.000 2.419 113 S HA -0.095 4.375 4.470 0.000 0.000 0.233 113 S C 1.723 176.288 174.600 -0.059 0.000 1.016 113 S CA 1.249 59.392 58.200 -0.095 0.000 0.974 113 S CB -0.767 62.307 63.200 -0.211 0.000 0.786 113 S HN 0.523 nan 8.310 nan 0.000 0.492 114 F N 2.094 122.098 119.950 0.090 0.000 2.149 114 F HA 0.174 4.701 4.527 0.000 0.000 0.294 114 F C 2.962 178.816 175.800 0.090 0.000 1.095 114 F CA 0.485 58.564 58.000 0.132 0.000 1.276 114 F CB -0.547 38.620 39.000 0.278 0.000 1.023 114 F HN 0.274 nan 8.300 nan 0.000 0.480 115 A N -0.116 122.866 122.820 0.270 0.000 1.978 115 A HA -0.220 4.100 4.320 0.000 0.000 0.220 115 A C 2.094 179.736 177.584 0.097 0.000 1.170 115 A CA 2.163 54.298 52.037 0.163 0.000 0.636 115 A CB -0.965 18.111 19.000 0.126 0.000 0.810 115 A HN 0.417 nan 8.150 nan 0.000 0.448 116 S N -1.357 114.387 115.700 0.074 0.000 2.535 116 S HA 0.396 4.866 4.470 0.000 0.000 0.214 116 S C 1.087 175.695 174.600 0.013 0.000 0.980 116 S CA 0.208 58.432 58.200 0.040 0.000 0.907 116 S CB -0.273 62.947 63.200 0.033 0.000 0.790 116 S HN 0.670 nan 8.310 nan 0.000 0.510 117 G N 2.384 111.181 108.800 -0.005 0.000 2.563 117 G HA2 0.477 4.437 3.960 0.000 0.000 0.283 117 G HA3 0.477 4.437 3.960 0.000 0.000 0.283 117 G C -1.486 173.284 174.900 -0.216 0.000 1.309 117 G CA -1.280 43.749 45.100 -0.118 0.000 1.022 117 G HN 0.225 nan 8.290 nan 0.000 0.501 118 P HA 0.045 nan 4.420 nan 0.000 0.245 118 P C -0.141 176.799 177.300 -0.599 0.000 1.206 118 P CA 0.098 62.866 63.100 -0.553 0.000 0.781 118 P CB 0.297 31.465 31.700 -0.887 0.000 0.994 119 N N 1.087 119.519 118.700 -0.447 0.000 2.524 119 N HA 0.064 4.804 4.740 0.000 0.000 0.283 119 N C 0.465 175.850 175.510 -0.208 0.000 1.142 119 N CA -0.123 52.713 53.050 -0.356 0.000 0.984 119 N CB 0.996 39.345 38.487 -0.229 0.000 1.155 119 N HN -0.044 nan 8.380 nan 0.000 0.467 120 D N -0.023 120.261 120.400 -0.194 0.000 2.367 120 D HA 0.201 4.841 4.640 0.000 0.000 0.207 120 D C 1.073 177.199 176.300 -0.291 0.000 1.034 120 D CA 0.451 54.400 54.000 -0.086 0.000 0.861 120 D CB 0.756 41.629 40.800 0.121 0.000 0.943 120 D HN 0.692 nan 8.370 nan 0.000 0.515 121 G N -0.230 108.216 108.800 -0.590 0.000 2.333 121 G HA2 0.355 4.315 3.960 0.000 0.000 0.288 121 G HA3 0.355 4.315 3.960 0.000 0.000 0.288 121 G C -2.152 172.105 174.900 -1.072 0.000 1.286 121 G CA -0.841 43.456 45.100 -1.339 0.000 0.865 121 G HN 0.009 nan 8.290 nan 0.000 0.506 122 L N -0.119 120.365 121.223 -1.232 0.000 2.354 122 L HA 0.743 5.083 4.340 0.000 0.000 0.264 122 L C -0.547 176.025 176.870 -0.497 0.000 1.008 122 L CA -0.862 53.585 54.840 -0.655 0.000 0.819 122 L CB 2.085 43.836 42.059 -0.513 0.000 1.339 122 L HN 0.558 nan 8.230 nan 0.000 0.420 123 L N 2.134 123.138 121.223 -0.366 0.000 2.295 123 L HA 0.599 4.939 4.340 0.000 0.000 0.281 123 L C -0.073 176.612 176.870 -0.308 0.000 1.018 123 L CA -0.170 54.405 54.840 -0.442 0.000 0.841 123 L CB 0.766 42.364 42.059 -0.768 0.000 1.218 123 L HN 0.692 nan 8.230 nan 0.000 0.424 124 G N 5.321 113.994 108.800 -0.211 0.000 2.355 124 G HA2 0.460 4.420 3.960 0.000 0.000 0.276 124 G HA3 0.460 4.420 3.960 0.000 0.000 0.276 124 G C 0.160 174.986 174.900 -0.125 0.000 1.198 124 G CA -0.350 44.697 45.100 -0.088 0.000 0.876 124 G HN 0.735 nan 8.290 nan 0.000 0.478 125 L N 3.050 124.238 121.223 -0.058 0.000 3.168 125 L HA 0.302 4.642 4.340 0.000 0.000 0.277 125 L C 1.454 178.449 176.870 0.209 0.000 1.245 125 L CA -0.396 54.414 54.840 -0.050 0.000 1.035 125 L CB 0.444 42.358 42.059 -0.242 0.000 1.399 125 L HN 0.627 nan 8.230 nan 0.000 0.580 126 G N -0.674 108.242 108.800 0.192 0.000 2.532 126 G HA2 0.439 4.399 3.960 0.000 0.000 0.291 126 G HA3 0.439 4.399 3.960 0.000 0.000 0.291 126 G C -0.564 174.295 174.900 -0.069 0.000 1.349 126 G CA -0.460 44.782 45.100 0.237 0.000 1.038 126 G HN -0.117 nan 8.290 nan 0.000 0.518 127 F N -0.198 119.700 119.950 -0.086 0.000 2.406 127 F HA 0.176 4.704 4.527 0.000 0.000 0.327 127 F C 1.737 177.478 175.800 -0.097 0.000 1.153 127 F CA -0.156 57.763 58.000 -0.135 0.000 1.218 127 F CB 0.990 39.841 39.000 -0.249 0.000 1.215 127 F HN 0.519 nan 8.300 nan 0.000 0.570 128 D N -1.971 118.485 120.400 0.094 0.000 2.378 128 D HA -0.108 4.532 4.640 0.000 0.000 0.227 128 D C 1.499 177.793 176.300 -0.010 0.000 1.012 128 D CA 0.897 54.908 54.000 0.018 0.000 0.905 128 D CB -1.230 39.573 40.800 0.005 0.000 0.895 128 D HN 0.573 nan 8.370 nan 0.000 0.532 129 T N -1.005 113.539 114.554 -0.017 0.000 3.085 129 T HA -0.037 4.313 4.350 0.000 0.000 0.263 129 T C 1.766 176.404 174.700 -0.103 0.000 1.127 129 T CA 0.551 62.606 62.100 -0.076 0.000 1.103 129 T CB -0.645 68.153 68.868 -0.118 0.000 0.921 129 T HN 0.545 nan 8.240 nan 0.000 0.510 130 I N 0.516 121.027 120.570 -0.099 0.000 3.927 130 I HA 0.316 4.486 4.170 0.000 0.000 0.332 130 I C 0.416 176.503 176.117 -0.049 0.000 1.485 130 I CA -0.895 60.337 61.300 -0.114 0.000 1.131 130 I CB -0.482 37.391 38.000 -0.212 0.000 1.092 130 I HN -0.004 nan 8.210 nan 0.000 0.410 131 T N -0.839 113.693 114.554 -0.037 0.000 2.940 131 T HA 0.060 4.410 4.350 0.000 0.000 0.309 131 T C 1.527 176.217 174.700 -0.017 0.000 1.056 131 T CA 0.347 62.431 62.100 -0.026 0.000 1.137 131 T CB 1.134 69.979 68.868 -0.039 0.000 0.976 131 T HN 0.461 nan 8.240 nan 0.000 0.547 132 T N 0.114 114.670 114.554 0.004 0.000 2.962 132 T HA 0.032 4.382 4.350 0.000 0.000 0.270 132 T C 0.643 175.360 174.700 0.028 0.000 1.088 132 T CA 0.303 62.419 62.100 0.027 0.000 1.127 132 T CB -0.193 68.719 68.868 0.074 0.000 0.883 132 T HN 0.496 nan 8.240 nan 0.000 0.493 133 V N 1.884 121.808 119.914 0.018 0.000 2.417 133 V HA 0.445 4.565 4.120 0.000 0.000 0.291 133 V C 0.267 176.356 176.094 -0.010 0.000 1.024 133 V CA -1.350 60.959 62.300 0.016 0.000 0.861 133 V CB 1.447 33.288 31.823 0.030 0.000 0.985 133 V HN 0.362 nan 8.190 nan 0.000 0.436 134 R N 2.992 123.486 120.500 -0.011 0.000 2.537 134 R HA 0.440 4.780 4.340 0.000 0.000 0.280 134 R C 1.177 177.464 176.300 -0.022 0.000 1.058 134 R CA 1.199 57.287 56.100 -0.020 0.000 1.057 134 R CB 0.386 30.675 30.300 -0.019 0.000 0.973 134 R HN 1.141 nan 8.270 nan 0.000 0.438 135 G N 2.247 111.031 108.800 -0.027 0.000 2.157 135 G HA2 -0.236 3.724 3.960 0.000 0.000 0.239 135 G HA3 -0.236 3.724 3.960 0.000 0.000 0.239 135 G C -0.248 174.630 174.900 -0.037 0.000 0.982 135 G CA 0.009 45.092 45.100 -0.029 0.000 0.650 135 G HN 0.511 nan 8.290 nan 0.000 0.527 136 V N 2.066 121.954 119.914 -0.043 0.000 2.461 136 V HA 0.440 4.560 4.120 0.000 0.000 0.275 136 V C 0.282 176.341 176.094 -0.058 0.000 1.047 136 V CA -0.702 61.563 62.300 -0.059 0.000 0.955 136 V CB 1.575 33.355 31.823 -0.072 0.000 0.988 136 V HN 0.185 nan 8.190 nan 0.000 0.471 137 K N 3.726 124.088 120.400 -0.063 0.000 2.248 137 K HA 0.345 4.665 4.320 0.000 0.000 0.281 137 K C 0.492 177.043 176.600 -0.081 0.000 1.054 137 K CA -0.198 56.054 56.287 -0.058 0.000 0.903 137 K CB 1.318 33.786 32.500 -0.053 0.000 1.077 137 K HN 0.891 nan 8.250 nan 0.000 0.474 138 T N 0.146 114.655 114.554 -0.075 0.000 2.813 138 T HA 0.151 4.501 4.350 0.000 0.000 0.297 138 T C -1.653 172.973 174.700 -0.123 0.000 1.036 138 T CA -1.465 60.572 62.100 -0.105 0.000 1.044 138 T CB 0.686 69.501 68.868 -0.087 0.000 0.993 138 T HN 0.145 nan 8.240 nan 0.000 0.535 139 P HA -0.139 nan 4.420 nan 0.000 0.216 139 P C 1.912 179.116 177.300 -0.161 0.000 1.157 139 P CA 1.278 64.251 63.100 -0.212 0.000 0.880 139 P CB -0.049 31.456 31.700 -0.325 0.000 0.791 140 M N -1.096 118.432 119.600 -0.120 0.000 2.213 140 M HA -0.143 4.337 4.480 0.000 0.000 0.263 140 M C 1.345 177.652 176.300 0.011 0.000 1.062 140 M CA 1.705 56.996 55.300 -0.015 0.000 1.105 140 M CB -1.376 31.267 32.600 0.070 0.000 1.385 140 M HN -0.045 nan 8.290 nan 0.000 0.417 141 D N 0.382 120.773 120.400 -0.015 0.000 2.097 141 D HA -0.126 4.514 4.640 0.000 0.000 0.195 141 D C 1.680 177.974 176.300 -0.010 0.000 0.989 141 D CA 1.075 55.075 54.000 -0.000 0.000 0.827 141 D CB -0.425 40.367 40.800 -0.014 0.000 0.966 141 D HN 0.291 nan 8.370 nan 0.000 0.456 142 N N 0.376 119.052 118.700 -0.040 0.000 2.244 142 N HA -0.054 4.686 4.740 0.000 0.000 0.183 142 N C 2.070 177.560 175.510 -0.032 0.000 1.016 142 N CA 0.249 53.273 53.050 -0.044 0.000 0.866 142 N CB -0.248 38.197 38.487 -0.071 0.000 0.980 142 N HN 0.250 nan 8.380 nan 0.000 0.430 143 L N 0.543 121.748 121.223 -0.030 0.000 2.046 143 L HA -0.100 4.241 4.340 0.000 0.000 0.208 143 L C 2.092 178.982 176.870 0.033 0.000 1.077 143 L CA 0.910 55.747 54.840 -0.005 0.000 0.747 143 L CB -0.313 41.749 42.059 0.006 0.000 0.896 143 L HN 0.101 nan 8.230 nan 0.000 0.432 144 I N -0.601 119.996 120.570 0.046 0.000 2.133 144 I HA -0.278 3.892 4.170 0.000 0.000 0.238 144 I C 2.791 178.931 176.117 0.039 0.000 1.074 144 I CA 1.624 62.960 61.300 0.059 0.000 1.342 144 I CB -0.415 37.629 38.000 0.074 0.000 1.053 144 I HN 0.282 nan 8.210 nan 0.000 0.404 145 S N 0.265 115.979 115.700 0.024 0.000 2.474 145 S HA -0.180 4.290 4.470 0.000 0.000 0.235 145 S C 1.731 176.337 174.600 0.009 0.000 0.997 145 S CA 1.029 59.238 58.200 0.015 0.000 0.949 145 S CB -0.296 62.908 63.200 0.006 0.000 0.766 145 S HN 0.516 nan 8.310 nan 0.000 0.517 146 Q N -0.028 119.776 119.800 0.006 0.000 2.282 146 Q HA 0.314 4.654 4.340 0.000 0.000 0.206 146 Q C 1.090 177.097 176.000 0.012 0.000 0.878 146 Q CA 0.186 55.991 55.803 0.003 0.000 0.944 146 Q CB 0.414 29.146 28.738 -0.009 0.000 1.100 146 Q HN 0.732 nan 8.270 nan 0.000 0.509 147 G N 1.419 110.232 108.800 0.022 0.000 2.198 147 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 147 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 147 G C 0.551 175.472 174.900 0.035 0.000 1.025 147 G CA 0.249 45.367 45.100 0.031 0.000 0.769 147 G HN 0.368 nan 8.290 nan 0.000 0.507 148 L N -0.473 120.770 121.223 0.034 0.000 2.313 148 L HA 0.293 4.633 4.340 0.000 0.000 0.214 148 L C 1.699 178.609 176.870 0.067 0.000 1.119 148 L CA 1.061 55.925 54.840 0.039 0.000 0.809 148 L CB -0.220 41.849 42.059 0.017 0.000 0.933 148 L HN 0.655 nan 8.230 nan 0.000 0.449 149 I N -4.902 115.717 120.570 0.083 0.000 2.647 149 I HA 0.342 4.512 4.170 0.000 0.000 0.295 149 I C 0.713 176.887 176.117 0.096 0.000 1.078 149 I CA -0.580 60.789 61.300 0.114 0.000 1.048 149 I CB 2.122 40.224 38.000 0.171 0.000 1.239 149 I HN -0.154 nan 8.210 nan 0.000 0.421 150 S N 3.680 119.436 115.700 0.093 0.000 2.456 150 S HA 0.295 4.765 4.470 0.000 0.000 0.224 150 S C 0.841 175.495 174.600 0.090 0.000 1.035 150 S CA -0.157 58.090 58.200 0.078 0.000 0.940 150 S CB -0.074 63.163 63.200 0.062 0.000 0.799 150 S HN 0.674 nan 8.310 nan 0.000 0.508 151 R N 2.191 122.758 120.500 0.111 0.000 2.514 151 R HA 0.352 4.692 4.340 0.000 0.000 0.301 151 R C -2.885 173.512 176.300 0.161 0.000 0.962 151 R CA -2.115 54.060 56.100 0.126 0.000 0.882 151 R CB 1.191 31.566 30.300 0.125 0.000 1.143 151 R HN 0.104 nan 8.270 nan 0.000 0.452 152 P HA 0.087 nan 4.420 nan 0.000 0.228 152 P C -0.442 177.011 177.300 0.255 0.000 1.748 152 P CA 0.311 63.534 63.100 0.206 0.000 0.909 152 P CB -0.465 31.343 31.700 0.179 0.000 1.882 153 I N -1.825 118.901 120.570 0.260 0.000 3.042 153 I HA 0.797 4.967 4.170 0.000 0.000 0.310 153 I C -1.445 174.863 176.117 0.318 0.000 1.117 153 I CA -1.927 59.510 61.300 0.228 0.000 1.003 153 I CB 2.419 40.516 38.000 0.161 0.000 1.228 153 I HN -0.186 nan 8.210 nan 0.000 0.443 154 F N 0.981 120.972 119.950 0.069 0.000 2.588 154 F HA 0.849 5.376 4.527 0.000 0.000 0.318 154 F C -0.295 175.454 175.800 -0.084 0.000 1.155 154 F CA -1.130 56.798 58.000 -0.120 0.000 0.967 154 F CB 0.956 39.721 39.000 -0.391 0.000 1.236 154 F HN 0.652 nan 8.300 nan 0.000 0.455 155 G N 1.999 110.812 108.800 0.021 0.000 2.332 155 G HA2 0.571 4.531 3.960 0.000 0.000 0.310 155 G HA3 0.571 4.531 3.960 0.000 0.000 0.310 155 G C -1.564 173.150 174.900 -0.311 0.000 1.123 155 G CA -0.921 44.149 45.100 -0.050 0.000 0.873 155 G HN 0.683 nan 8.290 nan 0.000 0.460 156 V N 2.958 122.446 119.914 -0.709 0.000 2.407 156 V HA 0.342 4.462 4.120 0.000 0.000 0.291 156 V C -1.134 174.448 176.094 -0.854 0.000 1.018 156 V CA -0.852 60.956 62.300 -0.821 0.000 0.842 156 V CB 1.116 32.561 31.823 -0.630 0.000 0.996 156 V HN 0.737 nan 8.190 nan 0.000 0.426 157 Y N 6.051 126.001 120.300 -0.584 0.000 2.328 157 Y HA 0.722 5.272 4.550 0.000 0.000 0.333 157 Y C -0.971 174.760 175.900 -0.282 0.000 0.958 157 Y CA -0.822 57.131 58.100 -0.244 0.000 1.167 157 Y CB 1.287 39.811 38.460 0.108 0.000 1.151 157 Y HN 0.524 nan 8.280 nan 0.000 0.470 158 L N 7.156 127.801 121.223 -0.964 0.000 2.325 158 L HA 0.623 4.963 4.340 0.000 0.000 0.281 158 L C 0.569 176.824 176.870 -1.026 0.000 1.004 158 L CA -0.836 53.358 54.840 -1.077 0.000 0.823 158 L CB 1.535 42.969 42.059 -1.041 0.000 1.236 158 L HN 0.862 nan 8.230 nan 0.000 0.415 159 G N 2.515 110.896 108.800 -0.699 0.000 2.535 159 G HA2 0.472 4.432 3.960 0.000 0.000 0.303 159 G HA3 0.472 4.432 3.960 0.000 0.000 0.303 159 G C -0.762 174.163 174.900 0.043 0.000 1.237 159 G CA -0.558 44.361 45.100 -0.300 0.000 0.986 159 G HN 0.498 nan 8.290 nan 0.000 0.494 160 K N -0.045 120.401 120.400 0.077 0.000 2.274 160 K HA 0.472 4.792 4.320 0.000 0.000 0.262 160 K C 1.025 177.668 176.600 0.073 0.000 0.961 160 K CA -0.346 55.998 56.287 0.094 0.000 0.833 160 K CB 1.986 34.531 32.500 0.075 0.000 1.102 160 K HN 0.409 nan 8.250 nan 0.000 0.436 161 A N 3.955 126.806 122.820 0.052 0.000 1.917 161 A HA -0.278 4.042 4.320 0.000 0.000 0.219 161 A C 1.941 179.535 177.584 0.018 0.000 1.182 161 A CA 2.147 54.192 52.037 0.012 0.000 0.633 161 A CB -0.493 18.494 19.000 -0.023 0.000 0.819 161 A HN 0.896 nan 8.150 nan 0.000 0.448 162 K N -0.041 120.375 120.400 0.026 0.000 2.152 162 K HA -0.145 4.175 4.320 0.000 0.000 0.206 162 K C 0.709 177.327 176.600 0.029 0.000 1.048 162 K CA 1.959 58.260 56.287 0.022 0.000 0.933 162 K CB -0.535 31.980 32.500 0.025 0.000 0.721 162 K HN 0.613 nan 8.250 nan 0.000 0.447 163 N N -0.121 118.605 118.700 0.043 0.000 2.320 163 N HA 0.182 4.922 4.740 0.000 0.000 0.237 163 N C -0.038 175.504 175.510 0.053 0.000 1.129 163 N CA 0.020 53.099 53.050 0.049 0.000 0.854 163 N CB 1.226 39.754 38.487 0.068 0.000 1.083 163 N HN 0.487 nan 8.380 nan 0.000 0.504 164 G N 0.105 108.929 108.800 0.040 0.000 2.176 164 G HA2 -0.171 3.789 3.960 0.000 0.000 0.232 164 G HA3 -0.171 3.789 3.960 0.000 0.000 0.232 164 G C 0.685 175.611 174.900 0.044 0.000 0.986 164 G CA -0.166 44.957 45.100 0.038 0.000 0.643 164 G HN 0.722 nan 8.290 nan 0.000 0.522 165 G N -0.383 108.449 108.800 0.053 0.000 2.547 165 G HA2 0.388 4.348 3.960 0.000 0.000 0.271 165 G HA3 0.388 4.348 3.960 0.000 0.000 0.271 165 G C 1.323 176.278 174.900 0.090 0.000 1.209 165 G CA 1.804 46.939 45.100 0.058 0.000 0.959 165 G HN 2.804 nan 8.290 nan 0.000 0.563 166 G N -2.193 106.653 108.800 0.078 0.000 2.660 166 G HA2 0.529 4.489 3.960 0.000 0.000 0.215 166 G HA3 0.529 4.489 3.960 0.000 0.000 0.215 166 G C 0.995 175.942 174.900 0.079 0.000 1.345 166 G CA 0.770 45.925 45.100 0.092 0.000 0.877 166 G HN 3.235 nan 8.290 nan 0.000 0.549 167 G N -1.488 107.350 108.800 0.062 0.000 2.350 167 G HA2 0.659 4.619 3.960 0.000 0.000 0.304 167 G HA3 0.659 4.619 3.960 0.000 0.000 0.304 167 G C -1.175 173.810 174.900 0.142 0.000 1.421 167 G CA 0.727 45.779 45.100 -0.081 0.000 0.934 167 G HN 1.636 nan 8.290 nan 0.000 0.632 168 E N -0.911 119.386 120.200 0.163 0.000 2.381 168 E HA 0.570 4.920 4.350 0.000 0.000 0.286 168 E C -1.961 174.714 176.600 0.125 0.000 0.960 168 E CA -0.714 55.808 56.400 0.204 0.000 0.793 168 E CB 1.727 31.580 29.700 0.256 0.000 1.225 168 E HN 0.501 nan 8.360 nan 0.000 0.420 169 Y N 3.053 123.369 120.300 0.027 0.000 2.377 169 Y HA 0.551 5.101 4.550 0.000 0.000 0.339 169 Y C -0.219 175.670 175.900 -0.017 0.000 1.011 169 Y CA -0.595 57.486 58.100 -0.031 0.000 1.093 169 Y CB 1.461 39.922 38.460 0.001 0.000 1.201 169 Y HN 0.385 nan 8.280 nan 0.000 0.455 170 I N 4.577 125.154 120.570 0.010 0.000 2.439 170 I HA 0.268 4.438 4.170 0.000 0.000 0.285 170 I C -1.276 174.815 176.117 -0.043 0.000 1.021 170 I CA -0.626 60.724 61.300 0.084 0.000 1.091 170 I CB 1.095 39.190 38.000 0.159 0.000 1.242 170 I HN 0.386 nan 8.210 nan 0.000 0.439 171 F N 4.259 124.361 119.950 0.253 0.000 2.421 171 F HA 0.448 4.975 4.527 0.000 0.000 0.358 171 F C 1.372 177.288 175.800 0.194 0.000 1.115 171 F CA -0.003 58.137 58.000 0.233 0.000 1.160 171 F CB 1.133 40.222 39.000 0.148 0.000 1.123 171 F HN 0.753 nan 8.300 nan 0.000 0.508 172 G N 1.998 110.986 108.800 0.314 0.000 2.137 172 G HA2 0.102 4.062 3.960 0.000 0.000 0.237 172 G HA3 0.102 4.062 3.960 0.000 0.000 0.237 172 G C 0.104 175.106 174.900 0.170 0.000 1.002 172 G CA -0.208 45.031 45.100 0.231 0.000 0.702 172 G HN 1.333 nan 8.290 nan 0.000 0.515 173 G N -1.393 107.512 108.800 0.174 0.000 2.495 173 G HA2 0.890 4.850 3.960 0.000 0.000 0.294 173 G HA3 0.890 4.850 3.960 0.000 0.000 0.294 173 G C -0.923 174.113 174.900 0.227 0.000 1.397 173 G CA -0.011 45.156 45.100 0.112 0.000 0.790 173 G HN 1.617 nan 8.290 nan 0.000 0.486 174 Y N -1.596 118.787 120.300 0.138 0.000 2.689 174 Y HA 0.827 5.377 4.550 -0.000 0.000 0.333 174 Y C -1.737 174.250 175.900 0.145 0.000 1.190 174 Y CA -1.394 56.835 58.100 0.215 0.000 1.063 174 Y CB 2.247 40.879 38.460 0.286 0.000 1.294 174 Y HN 0.544 nan 8.280 nan 0.000 0.466 175 D N 0.242 120.867 120.400 0.376 0.000 2.575 175 D HA 0.231 4.871 4.640 0.000 0.000 0.250 175 D C -0.015 176.140 176.300 -0.241 0.000 1.279 175 D CA -0.253 53.770 54.000 0.039 0.000 0.925 175 D CB 1.792 42.620 40.800 0.046 0.000 1.261 175 D HN 0.704 nan 8.370 nan 0.000 0.567 176 S N 1.312 116.795 115.700 -0.362 0.000 2.607 176 S HA -0.104 4.366 4.470 0.000 0.000 0.224 176 S C 1.613 175.681 174.600 -0.888 0.000 0.969 176 S CA 0.936 58.509 58.200 -1.045 0.000 0.927 176 S CB -0.486 62.324 63.200 -0.649 0.000 0.772 176 S HN 0.524 nan 8.310 nan 0.000 0.533 177 T N -1.001 113.239 114.554 -0.523 0.000 3.023 177 T HA 0.191 4.541 4.350 0.000 0.000 0.266 177 T C 1.540 176.004 174.700 -0.394 0.000 1.093 177 T CA 0.246 62.120 62.100 -0.378 0.000 1.129 177 T CB -0.189 68.532 68.868 -0.245 0.000 0.899 177 T HN 0.136 nan 8.240 nan 0.000 0.491 178 K N 1.079 121.198 120.400 -0.468 0.000 2.400 178 K HA 0.296 4.616 4.320 0.000 0.000 0.194 178 K C 0.246 176.736 176.600 -0.183 0.000 1.033 178 K CA 0.002 56.054 56.287 -0.390 0.000 1.021 178 K CB -0.236 32.058 32.500 -0.343 0.000 0.808 178 K HN 0.740 nan 8.250 nan 0.000 0.505 179 F N -0.451 119.325 119.950 -0.290 0.000 2.664 179 F HA 0.552 5.079 4.527 -0.000 0.000 0.317 179 F C -0.864 174.864 175.800 -0.120 0.000 1.108 179 F CA -1.692 56.201 58.000 -0.178 0.000 0.957 179 F CB 1.153 40.021 39.000 -0.219 0.000 1.365 179 F HN -0.258 nan 8.300 nan 0.000 0.475 180 K N 1.051 121.592 120.400 0.236 0.000 2.316 180 K HA 0.830 5.150 4.320 0.000 0.000 0.251 180 K C 0.020 176.732 176.600 0.186 0.000 0.934 180 K CA -0.452 55.902 56.287 0.112 0.000 0.802 180 K CB 1.780 34.304 32.500 0.040 0.000 1.171 180 K HN 1.697 nan 8.250 nan 0.000 0.426 181 G N 1.343 110.214 108.800 0.119 0.000 2.593 181 G HA2 -0.234 3.726 3.960 0.000 0.000 0.237 181 G HA3 -0.234 3.726 3.960 0.000 0.000 0.237 181 G C -0.789 174.220 174.900 0.182 0.000 1.312 181 G CA -0.276 44.887 45.100 0.105 0.000 0.896 181 G HN 0.688 nan 8.290 nan 0.000 0.574 182 S N -0.366 115.406 115.700 0.120 0.000 2.585 182 S HA 0.639 5.109 4.470 0.000 0.000 0.277 182 S C 0.682 175.297 174.600 0.025 0.000 1.241 182 S CA -0.501 57.758 58.200 0.097 0.000 1.041 182 S CB 1.075 64.307 63.200 0.052 0.000 0.987 182 S HN 0.621 nan 8.310 nan 0.000 0.512 183 L N 2.037 123.225 121.223 -0.058 0.000 2.395 183 L HA 0.367 4.707 4.340 0.000 0.000 0.269 183 L C 0.325 177.158 176.870 -0.062 0.000 1.133 183 L CA -0.228 54.502 54.840 -0.183 0.000 0.812 183 L CB 0.813 42.653 42.059 -0.365 0.000 1.125 183 L HN 0.517 nan 8.230 nan 0.000 0.452 184 T N 0.538 115.075 114.554 -0.028 0.000 2.779 184 T HA 0.267 4.617 4.350 0.000 0.000 0.280 184 T C -0.067 174.609 174.700 -0.040 0.000 0.987 184 T CA -0.527 61.594 62.100 0.034 0.000 0.966 184 T CB 1.238 70.235 68.868 0.216 0.000 0.933 184 T HN 0.486 nan 8.240 nan 0.000 0.442 185 T N 3.298 117.831 114.554 -0.034 0.000 2.832 185 T HA 0.464 4.814 4.350 0.000 0.000 0.296 185 T C -0.081 174.596 174.700 -0.039 0.000 0.968 185 T CA -0.396 61.673 62.100 -0.052 0.000 1.107 185 T CB 0.510 69.360 68.868 -0.030 0.000 0.916 185 T HN 0.332 nan 8.240 nan 0.000 0.517 186 V N 6.743 126.619 119.914 -0.063 0.000 2.531 186 V HA 0.394 4.514 4.120 0.000 0.000 0.301 186 V C -2.309 173.770 176.094 -0.027 0.000 1.034 186 V CA -2.270 60.000 62.300 -0.050 0.000 0.865 186 V CB 1.816 33.587 31.823 -0.087 0.000 0.995 186 V HN 0.682 nan 8.190 nan 0.000 0.424 187 P HA 0.321 nan 4.420 nan 0.000 0.275 187 P C -0.851 176.459 177.300 0.017 0.000 1.228 187 P CA -0.166 62.936 63.100 0.003 0.000 0.786 187 P CB 0.729 32.424 31.700 -0.008 0.000 0.927 188 I N 2.160 122.755 120.570 0.043 0.000 2.460 188 I HA 0.245 4.415 4.170 0.000 0.000 0.298 188 I C 0.221 176.318 176.117 -0.034 0.000 0.989 188 I CA -0.378 60.960 61.300 0.063 0.000 1.173 188 I CB 1.433 39.542 38.000 0.183 0.000 1.338 188 I HN 0.342 nan 8.210 nan 0.000 0.456 189 D N 5.033 125.405 120.400 -0.046 0.000 2.460 189 D HA 0.159 4.799 4.640 0.000 0.000 0.232 189 D C 0.285 176.480 176.300 -0.175 0.000 1.079 189 D CA -0.389 53.548 54.000 -0.105 0.000 0.864 189 D CB 0.518 41.280 40.800 -0.064 0.000 1.048 189 D HN 0.449 nan 8.370 nan 0.000 0.523 190 N N 1.804 120.288 118.700 -0.360 0.000 2.279 190 N HA -0.066 4.674 4.740 0.000 0.000 0.226 190 N C 0.783 176.019 175.510 -0.455 0.000 1.126 190 N CA -0.152 52.538 53.050 -0.599 0.000 0.846 190 N CB -0.012 37.579 38.487 -1.494 0.000 1.050 190 N HN 0.216 nan 8.380 nan 0.000 0.502 191 S N 0.506 116.034 115.700 -0.287 0.000 2.500 191 S HA -0.045 4.425 4.470 0.000 0.000 0.239 191 S C 1.291 175.752 174.600 -0.233 0.000 0.989 191 S CA 0.228 58.291 58.200 -0.228 0.000 0.951 191 S CB -0.245 62.862 63.200 -0.154 0.000 0.759 191 S HN 0.410 nan 8.310 nan 0.000 0.523 192 R N 0.145 120.488 120.500 -0.261 0.000 2.508 192 R HA 0.395 4.735 4.340 0.000 0.000 0.300 192 R C 1.232 177.153 176.300 -0.632 0.000 0.970 192 R CA 0.242 56.112 56.100 -0.384 0.000 1.102 192 R CB 0.382 30.484 30.300 -0.330 0.000 1.246 192 R HN 0.441 nan 8.270 nan 0.000 0.539 193 G N 0.499 109.033 108.800 -0.443 0.000 2.143 193 G HA2 -0.206 3.754 3.960 0.000 0.000 0.249 193 G HA3 -0.206 3.754 3.960 0.000 0.000 0.249 193 G C -0.311 174.482 174.900 -0.179 0.000 0.981 193 G CA -0.134 44.752 45.100 -0.356 0.000 0.665 193 G HN 0.159 nan 8.290 nan 0.000 0.528 194 W N -1.220 120.089 121.300 0.016 0.000 2.762 194 W HA 0.706 5.366 4.660 -0.000 0.000 0.355 194 W C -0.510 176.073 176.519 0.107 0.000 1.124 194 W CA -2.211 55.202 57.345 0.113 0.000 1.141 194 W CB 0.551 30.043 29.460 0.054 0.000 1.432 194 W HN 0.076 nan 8.180 nan 0.000 0.586 195 W N 1.712 123.336 121.300 0.539 0.000 2.085 195 W HA 0.470 5.130 4.660 -0.000 0.000 0.392 195 W C 0.772 177.427 176.519 0.226 0.000 0.862 195 W CA -0.329 57.266 57.345 0.416 0.000 1.542 195 W CB 0.070 29.812 29.460 0.471 0.000 1.672 195 W HN 0.208 nan 8.180 nan 0.000 0.309 196 G N 3.004 111.980 108.800 0.295 0.000 2.338 196 G HA2 0.636 4.596 3.960 0.000 0.000 0.298 196 G HA3 0.636 4.596 3.960 0.000 0.000 0.298 196 G C -0.678 174.273 174.900 0.085 0.000 1.140 196 G CA -0.576 44.608 45.100 0.140 0.000 0.860 196 G HN 0.473 nan 8.290 nan 0.000 0.470 197 I N -1.242 119.345 120.570 0.027 0.000 3.174 197 I HA 0.813 4.983 4.170 0.000 0.000 0.313 197 I C -0.561 175.492 176.117 -0.107 0.000 1.155 197 I CA -1.006 60.270 61.300 -0.040 0.000 0.977 197 I CB 2.578 40.539 38.000 -0.065 0.000 1.248 197 I HN 0.290 nan 8.210 nan 0.000 0.453 198 T N 2.569 117.034 114.554 -0.148 0.000 2.792 198 T HA 0.579 4.929 4.350 0.000 0.000 0.280 198 T C -0.516 173.998 174.700 -0.308 0.000 0.990 198 T CA -0.490 61.477 62.100 -0.222 0.000 0.960 198 T CB 1.654 70.439 68.868 -0.138 0.000 0.939 198 T HN 0.429 nan 8.240 nan 0.000 0.439 199 V N 3.409 122.983 119.914 -0.568 0.000 2.394 199 V HA 0.215 4.335 4.120 0.000 0.000 0.282 199 V C 0.638 176.441 176.094 -0.487 0.000 1.031 199 V CA -0.514 61.386 62.300 -0.666 0.000 0.881 199 V CB 1.558 32.600 31.823 -1.302 0.000 0.982 199 V HN 0.858 nan 8.190 nan 0.000 0.451 200 D N 3.679 123.930 120.400 -0.249 0.000 2.149 200 D HA 0.016 4.656 4.640 0.000 0.000 0.201 200 D C 0.903 177.148 176.300 -0.092 0.000 0.972 200 D CA 1.022 54.944 54.000 -0.130 0.000 0.835 200 D CB 0.360 41.127 40.800 -0.056 0.000 0.966 200 D HN 0.764 nan 8.370 nan 0.000 0.476 201 R N -1.593 118.852 120.500 -0.091 0.000 2.829 201 R HA 0.659 4.999 4.340 0.000 0.000 0.283 201 R C -1.956 174.363 176.300 0.032 0.000 1.013 201 R CA -0.993 55.110 56.100 0.004 0.000 0.848 201 R CB 0.829 31.144 30.300 0.025 0.000 1.291 201 R HN -0.110 nan 8.270 nan 0.000 0.496 202 A N 0.523 123.402 122.820 0.098 0.000 2.422 202 A HA 0.787 5.107 4.320 0.000 0.000 0.302 202 A C -0.820 176.836 177.584 0.120 0.000 1.041 202 A CA -0.272 51.875 52.037 0.183 0.000 0.708 202 A CB 2.005 21.130 19.000 0.208 0.000 1.257 202 A HN 0.945 nan 8.150 nan 0.000 0.414 203 T N -1.492 113.146 114.554 0.139 0.000 2.903 203 T HA 0.691 5.041 4.350 0.000 0.000 0.299 203 T C -1.210 173.523 174.700 0.054 0.000 1.093 203 T CA -0.664 61.475 62.100 0.065 0.000 1.002 203 T CB 1.495 70.396 68.868 0.055 0.000 1.127 203 T HN 0.906 nan 8.240 nan 0.000 0.488 204 V N 3.017 122.921 119.914 -0.017 0.000 2.380 204 V HA 0.696 4.816 4.120 0.000 0.000 0.286 204 V C 1.279 177.349 176.094 -0.041 0.000 1.015 204 V CA 0.511 62.773 62.300 -0.062 0.000 0.834 204 V CB 0.245 31.902 31.823 -0.276 0.000 1.009 204 V HN 1.614 nan 8.190 nan 0.000 0.428 205 G N 5.301 114.107 108.800 0.010 0.000 2.591 205 G HA2 -0.355 3.605 3.960 0.000 0.000 0.298 205 G HA3 -0.355 3.605 3.960 0.000 0.000 0.298 205 G C 1.017 175.920 174.900 0.006 0.000 1.195 205 G CA 0.944 46.052 45.100 0.012 0.000 0.989 205 G HN 1.248 nan 8.290 nan 0.000 0.551 206 T N -1.686 112.866 114.554 -0.004 0.000 3.100 206 T HA 0.490 4.840 4.350 0.000 0.000 0.253 206 T C 1.130 175.823 174.700 -0.012 0.000 1.118 206 T CA 1.300 63.398 62.100 -0.004 0.000 1.058 206 T CB 0.114 68.980 68.868 -0.003 0.000 0.953 206 T HN 0.786 nan 8.240 nan 0.000 0.515 207 S N 2.129 117.812 115.700 -0.028 0.000 2.537 207 S HA 0.411 4.881 4.470 0.000 0.000 0.275 207 S C 0.068 174.649 174.600 -0.031 0.000 1.272 207 S CA -0.591 57.586 58.200 -0.037 0.000 1.050 207 S CB 1.117 64.277 63.200 -0.067 0.000 0.961 207 S HN 0.356 nan 8.310 nan 0.000 0.496 208 T N 2.910 117.451 114.554 -0.022 0.000 2.863 208 T HA 0.164 4.514 4.350 0.000 0.000 0.299 208 T C 1.584 176.267 174.700 -0.028 0.000 0.973 208 T CA -0.503 61.591 62.100 -0.010 0.000 0.994 208 T CB 0.170 69.038 68.868 -0.001 0.000 0.961 208 T HN 0.558 nan 8.240 nan 0.000 0.552 209 V N 0.808 120.700 119.914 -0.037 0.000 2.871 209 V HA 0.531 4.651 4.120 0.000 0.000 0.256 209 V C 0.811 176.868 176.094 -0.062 0.000 1.082 209 V CA 0.643 62.901 62.300 -0.070 0.000 1.105 209 V CB -0.735 31.021 31.823 -0.111 0.000 0.713 209 V HN 0.818 nan 8.190 nan 0.000 0.473 210 A N -0.700 122.104 122.820 -0.027 0.000 2.572 210 A HA 0.791 5.111 4.320 0.000 0.000 0.295 210 A C -0.449 177.168 177.584 0.055 0.000 1.072 210 A CA 0.189 52.218 52.037 -0.014 0.000 0.691 210 A CB 1.708 20.665 19.000 -0.072 0.000 1.291 210 A HN 0.300 nan 8.150 nan 0.000 0.404 211 S N -0.269 115.479 115.700 0.080 0.000 2.748 211 S HA 0.722 5.192 4.470 0.000 0.000 0.299 211 S C 0.555 175.245 174.600 0.150 0.000 1.119 211 S CA 0.293 58.541 58.200 0.080 0.000 0.997 211 S CB 0.723 63.949 63.200 0.044 0.000 1.223 211 S HN 1.825 nan 8.310 nan 0.000 0.541 212 S N 1.155 116.893 115.700 0.064 0.000 2.558 212 S HA 0.403 4.873 4.470 0.000 0.000 0.288 212 S C -0.415 174.259 174.600 0.123 0.000 1.318 212 S CA -0.217 57.982 58.200 -0.003 0.000 1.056 212 S CB -0.690 62.474 63.200 -0.059 0.000 0.853 212 S HN 0.793 nan 8.310 nan 0.000 0.505 213 F N -1.803 118.099 119.950 -0.079 0.000 2.668 213 F HA 0.714 5.241 4.527 0.000 0.000 0.309 213 F C -1.347 174.430 175.800 -0.039 0.000 1.117 213 F CA -1.396 56.575 58.000 -0.047 0.000 0.951 213 F CB 0.878 39.842 39.000 -0.060 0.000 1.323 213 F HN 0.323 nan 8.300 nan 0.000 0.451 214 D N 0.572 121.049 120.400 0.127 0.000 2.181 214 D HA 0.642 5.282 4.640 0.000 0.000 0.248 214 D C -0.199 176.231 176.300 0.217 0.000 1.020 214 D CA -0.081 53.955 54.000 0.061 0.000 0.891 214 D CB 1.917 42.780 40.800 0.105 0.000 1.187 214 D HN 1.041 nan 8.370 nan 0.000 0.443 215 G N -0.190 108.669 108.800 0.098 0.000 2.690 215 G HA2 0.617 4.577 3.960 0.000 0.000 0.291 215 G HA3 0.617 4.577 3.960 0.000 0.000 0.291 215 G C -0.977 173.980 174.900 0.095 0.000 1.403 215 G CA -0.837 44.373 45.100 0.183 0.000 0.864 215 G HN 0.493 nan 8.290 nan 0.000 0.480 216 I N -1.445 119.179 120.570 0.089 0.000 2.493 216 I HA 0.662 4.832 4.170 0.000 0.000 0.298 216 I C -0.689 175.481 176.117 0.089 0.000 0.998 216 I CA -1.171 60.154 61.300 0.041 0.000 1.137 216 I CB 2.016 39.898 38.000 -0.196 0.000 1.310 216 I HN 0.232 nan 8.210 nan 0.000 0.445 217 L N 5.121 126.464 121.223 0.201 0.000 2.295 217 L HA 0.329 4.669 4.340 0.000 0.000 0.288 217 L C -0.599 176.401 176.870 0.217 0.000 1.079 217 L CA 0.159 55.129 54.840 0.217 0.000 0.830 217 L CB 0.112 42.335 42.059 0.273 0.000 1.200 217 L HN 0.639 nan 8.230 nan 0.000 0.438 218 D N 1.653 122.135 120.400 0.137 0.000 2.453 218 D HA 0.110 4.750 4.640 0.000 0.000 0.238 218 D C 1.204 177.571 176.300 0.112 0.000 1.088 218 D CA -0.380 53.685 54.000 0.108 0.000 0.854 218 D CB 1.564 42.384 40.800 0.033 0.000 1.076 218 D HN 0.546 nan 8.370 nan 0.000 0.533 219 T N -0.075 114.546 114.554 0.112 0.000 3.007 219 T HA 0.010 4.360 4.350 0.000 0.000 0.270 219 T C 1.607 176.398 174.700 0.152 0.000 1.107 219 T CA 0.690 62.866 62.100 0.126 0.000 1.118 219 T CB 0.040 69.001 68.868 0.156 0.000 0.889 219 T HN 0.312 nan 8.240 nan 0.000 0.506 220 G N 0.421 109.301 108.800 0.132 0.000 3.141 220 G HA2 0.311 4.271 3.960 0.000 0.000 0.218 220 G HA3 0.311 4.271 3.960 0.000 0.000 0.218 220 G C 0.108 175.060 174.900 0.087 0.000 1.170 220 G CA -0.227 44.945 45.100 0.120 0.000 0.769 220 G HN 0.501 nan 8.290 nan 0.000 0.546 221 T N 0.113 114.711 114.554 0.072 0.000 2.812 221 T HA 0.343 4.693 4.350 0.000 0.000 0.282 221 T C 1.311 176.025 174.700 0.023 0.000 0.990 221 T CA -0.396 61.723 62.100 0.031 0.000 0.960 221 T CB 1.956 70.827 68.868 0.004 0.000 0.948 221 T HN -0.019 nan 8.240 nan 0.000 0.438 222 T N 3.261 117.794 114.554 -0.035 0.000 2.674 222 T HA 0.036 4.386 4.350 0.000 0.000 0.265 222 T C 1.005 175.614 174.700 -0.151 0.000 1.039 222 T CA 1.182 63.208 62.100 -0.124 0.000 1.150 222 T CB -0.180 68.490 68.868 -0.330 0.000 0.864 222 T HN 0.359 nan 8.240 nan 0.000 0.427 223 L N 0.199 121.331 121.223 -0.151 0.000 2.440 223 L HA 0.580 4.920 4.340 0.000 0.000 0.262 223 L C -0.371 176.526 176.870 0.044 0.000 1.072 223 L CA -1.260 53.536 54.840 -0.073 0.000 0.798 223 L CB 0.463 42.463 42.059 -0.099 0.000 1.307 223 L HN 0.077 nan 8.230 nan 0.000 0.475 224 L N 1.727 123.021 121.223 0.118 0.000 2.259 224 L HA 0.455 4.795 4.340 0.000 0.000 0.288 224 L C -0.672 176.316 176.870 0.196 0.000 1.051 224 L CA 0.333 55.283 54.840 0.184 0.000 0.824 224 L CB 0.166 42.371 42.059 0.244 0.000 1.206 224 L HN 0.268 nan 8.230 nan 0.000 0.429 225 I N 6.169 126.829 120.570 0.149 0.000 2.339 225 I HA 0.389 4.559 4.170 0.000 0.000 0.290 225 I C -0.492 175.723 176.117 0.163 0.000 0.994 225 I CA -0.215 61.185 61.300 0.168 0.000 1.191 225 I CB 1.241 39.330 38.000 0.149 0.000 1.343 225 I HN 0.499 nan 8.210 nan 0.000 0.458 226 L N 7.420 128.758 121.223 0.191 0.000 2.319 226 L HA 0.617 4.957 4.340 0.000 0.000 0.267 226 L C -2.402 174.531 176.870 0.105 0.000 1.011 226 L CA -2.124 52.768 54.840 0.086 0.000 0.818 226 L CB 1.529 43.607 42.059 0.031 0.000 1.316 226 L HN 0.261 nan 8.230 nan 0.000 0.432 227 P HA 0.040 nan 4.420 nan 0.000 0.267 227 P C -0.112 177.207 177.300 0.031 0.000 1.201 227 P CA 0.262 63.374 63.100 0.021 0.000 0.775 227 P CB 0.454 32.137 31.700 -0.029 0.000 0.854 228 N N 1.406 120.120 118.700 0.023 0.000 2.036 228 N HA -0.263 4.477 4.740 0.000 0.000 0.199 228 N C 1.343 176.832 175.510 -0.035 0.000 1.036 228 N CA 1.585 54.624 53.050 -0.017 0.000 0.870 228 N CB -0.398 38.051 38.487 -0.063 0.000 1.055 228 N HN 0.480 nan 8.380 nan 0.000 0.436 229 N N 0.844 119.518 118.700 -0.043 0.000 2.120 229 N HA -0.079 4.661 4.740 0.000 0.000 0.188 229 N C 1.793 177.263 175.510 -0.066 0.000 1.024 229 N CA 0.915 53.935 53.050 -0.051 0.000 0.852 229 N CB -0.359 38.101 38.487 -0.045 0.000 1.003 229 N HN 0.348 nan 8.380 nan 0.000 0.424 230 I N 1.027 121.538 120.570 -0.098 0.000 2.226 230 I HA -0.203 3.967 4.170 0.000 0.000 0.245 230 I C 2.382 178.435 176.117 -0.107 0.000 1.100 230 I CA 0.987 62.189 61.300 -0.162 0.000 1.374 230 I CB -0.456 37.335 38.000 -0.348 0.000 1.057 230 I HN 0.036 nan 8.210 nan 0.000 0.413 231 A N 1.147 123.960 122.820 -0.012 0.000 1.865 231 A HA -0.216 4.104 4.320 0.000 0.000 0.217 231 A C 2.575 180.208 177.584 0.081 0.000 1.191 231 A CA 2.218 54.335 52.037 0.133 0.000 0.623 231 A CB -0.981 18.232 19.000 0.354 0.000 0.826 231 A HN 0.444 nan 8.150 nan 0.000 0.444 232 A N -1.249 121.600 122.820 0.048 0.000 1.933 232 A HA -0.073 4.247 4.320 0.000 0.000 0.218 232 A C 2.461 180.010 177.584 -0.057 0.000 1.175 232 A CA 2.111 54.155 52.037 0.011 0.000 0.628 232 A CB -0.848 18.144 19.000 -0.013 0.000 0.814 232 A HN 0.520 nan 8.150 nan 0.000 0.444 233 S N -0.800 114.853 115.700 -0.079 0.000 2.383 233 S HA -0.098 4.372 4.470 0.000 0.000 0.227 233 S C 1.899 176.402 174.600 -0.162 0.000 1.026 233 S CA 1.446 59.582 58.200 -0.106 0.000 0.981 233 S CB -0.379 62.761 63.200 -0.100 0.000 0.818 233 S HN 0.304 nan 8.310 nan 0.000 0.472 234 V N 2.054 121.845 119.914 -0.205 0.000 2.307 234 V HA -0.105 4.015 4.120 0.000 0.000 0.245 234 V C 2.807 178.721 176.094 -0.300 0.000 1.045 234 V CA 1.687 63.792 62.300 -0.325 0.000 1.024 234 V CB -1.351 30.188 31.823 -0.475 0.000 0.651 234 V HN 0.572 nan 8.190 nan 0.000 0.449 235 A N -0.011 122.675 122.820 -0.224 0.000 1.892 235 A HA -0.287 4.033 4.320 0.000 0.000 0.218 235 A C 2.372 179.902 177.584 -0.090 0.000 1.188 235 A CA 2.169 54.121 52.037 -0.142 0.000 0.631 235 A CB -0.620 18.112 19.000 -0.447 0.000 0.822 235 A HN 0.483 nan 8.150 nan 0.000 0.447 236 R N -0.829 119.607 120.500 -0.107 0.000 2.127 236 R HA -0.131 4.209 4.340 0.000 0.000 0.238 236 R C 2.352 178.575 176.300 -0.130 0.000 1.134 236 R CA 1.148 57.199 56.100 -0.082 0.000 0.975 236 R CB -0.409 29.847 30.300 -0.074 0.000 0.865 236 R HN 0.555 nan 8.270 nan 0.000 0.447 237 A N -0.357 122.312 122.820 -0.252 0.000 2.014 237 A HA -0.121 4.199 4.320 0.000 0.000 0.218 237 A C 1.124 178.413 177.584 -0.492 0.000 1.163 237 A CA 1.024 52.811 52.037 -0.415 0.000 0.652 237 A CB -0.150 18.478 19.000 -0.620 0.000 0.808 237 A HN 0.312 nan 8.150 nan 0.000 0.449 238 Y N -1.279 118.928 120.300 -0.156 0.000 2.444 238 Y HA 0.379 4.929 4.550 0.000 0.000 0.249 238 Y C 1.696 177.552 175.900 -0.074 0.000 1.134 238 Y CA -0.284 57.671 58.100 -0.241 0.000 1.261 238 Y CB 0.035 38.228 38.460 -0.444 0.000 1.143 238 Y HN 0.390 nan 8.280 nan 0.000 0.523 239 G N 0.801 109.659 108.800 0.096 0.000 2.198 239 G HA2 -0.150 3.810 3.960 0.000 0.000 0.257 239 G HA3 -0.150 3.810 3.960 0.000 0.000 0.257 239 G C 0.266 175.244 174.900 0.130 0.000 1.042 239 G CA 0.078 45.245 45.100 0.112 0.000 0.791 239 G HN 0.612 nan 8.290 nan 0.000 0.502 240 A N -0.244 122.644 122.820 0.113 0.000 2.322 240 A HA 0.849 5.169 4.320 0.000 0.000 0.269 240 A C 0.796 178.483 177.584 0.172 0.000 1.094 240 A CA 0.719 52.827 52.037 0.118 0.000 0.807 240 A CB 0.813 19.841 19.000 0.046 0.000 1.047 240 A HN 2.021 nan 8.150 nan 0.000 0.487 241 S N 0.939 116.790 115.700 0.251 0.000 2.503 241 S HA 0.478 4.948 4.470 0.000 0.000 0.301 241 S C -0.809 174.031 174.600 0.400 0.000 1.087 241 S CA -0.723 57.644 58.200 0.277 0.000 1.042 241 S CB 1.521 64.820 63.200 0.165 0.000 1.043 241 S HN 0.673 nan 8.310 nan 0.000 0.489 242 D N 1.230 121.843 120.400 0.355 0.000 2.343 242 D HA 0.181 4.821 4.640 0.000 0.000 0.255 242 D C 0.522 176.850 176.300 0.046 0.000 1.187 242 D CA 0.051 54.117 54.000 0.111 0.000 0.875 242 D CB 0.149 40.996 40.800 0.079 0.000 1.136 242 D HN 0.712 nan 8.370 nan 0.000 0.469 243 N N 2.146 120.837 118.700 -0.014 0.000 2.461 243 N HA 0.104 4.844 4.740 0.000 0.000 0.188 243 N C 1.246 176.759 175.510 0.004 0.000 1.134 243 N CA 0.266 53.316 53.050 0.001 0.000 0.878 243 N CB 0.325 38.800 38.487 -0.019 0.000 0.972 243 N HN 0.643 nan 8.380 nan 0.000 0.456 244 G N 1.944 110.763 108.800 0.032 0.000 2.184 244 G HA2 -0.276 3.684 3.960 0.000 0.000 0.264 244 G HA3 -0.276 3.684 3.960 0.000 0.000 0.264 244 G C 0.198 175.121 174.900 0.039 0.000 0.975 244 G CA 0.776 45.912 45.100 0.060 0.000 0.642 244 G HN 0.605 nan 8.290 nan 0.000 0.536 245 D N -1.298 119.076 120.400 -0.044 0.000 2.571 245 D HA 0.450 5.090 4.640 0.000 0.000 0.239 245 D C 1.502 177.612 176.300 -0.316 0.000 1.267 245 D CA 0.292 54.219 54.000 -0.122 0.000 0.823 245 D CB -0.299 40.449 40.800 -0.086 0.000 1.056 245 D HN 1.465 nan 8.370 nan 0.000 0.494 246 G N 0.066 108.434 108.800 -0.720 0.000 2.194 246 G HA2 -0.235 3.725 3.960 0.000 0.000 0.236 246 G HA3 -0.235 3.725 3.960 0.000 0.000 0.236 246 G C 0.427 174.739 174.900 -0.980 0.000 0.987 246 G CA 0.401 44.698 45.100 -1.338 0.000 0.635 246 G HN 0.903 nan 8.290 nan 0.000 0.520 247 T N -1.979 112.225 114.554 -0.583 0.000 2.940 247 T HA 0.793 5.143 4.350 0.000 0.000 0.288 247 T C -0.628 173.845 174.700 -0.379 0.000 1.045 247 T CA -0.836 61.064 62.100 -0.333 0.000 1.018 247 T CB 2.559 71.347 68.868 -0.133 0.000 1.151 247 T HN 0.540 nan 8.240 nan 0.000 0.529 248 Y N -0.798 119.490 120.300 -0.019 0.000 2.545 248 Y HA 0.557 5.107 4.550 0.000 0.000 0.348 248 Y C 0.324 176.199 175.900 -0.042 0.000 1.002 248 Y CA -1.025 57.072 58.100 -0.005 0.000 1.039 248 Y CB 2.620 41.054 38.460 -0.043 0.000 1.271 248 Y HN 0.695 nan 8.280 nan 0.000 0.467 249 T N 4.002 118.678 114.554 0.204 0.000 2.767 249 T HA 0.596 4.946 4.350 0.000 0.000 0.284 249 T C -0.832 173.944 174.700 0.128 0.000 0.973 249 T CA -0.361 61.814 62.100 0.125 0.000 0.996 249 T CB 0.516 69.447 68.868 0.106 0.000 0.927 249 T HN 0.482 nan 8.240 nan 0.000 0.456 250 I N 1.632 122.260 120.570 0.097 0.000 3.002 250 I HA 0.545 4.715 4.170 0.000 0.000 0.310 250 I C 0.183 176.403 176.117 0.172 0.000 1.087 250 I CA -0.852 60.525 61.300 0.128 0.000 1.017 250 I CB 2.146 40.179 38.000 0.055 0.000 1.226 250 I HN 0.612 nan 8.210 nan 0.000 0.443 251 S N 3.098 118.964 115.700 0.277 0.000 2.549 251 S HA 0.049 4.519 4.470 0.000 0.000 0.283 251 S C 0.931 175.632 174.600 0.168 0.000 1.320 251 S CA -0.444 57.882 58.200 0.209 0.000 1.058 251 S CB 0.836 64.177 63.200 0.234 0.000 0.882 251 S HN 0.768 nan 8.310 nan 0.000 0.498 252 c N 2.765 121.407 118.600 0.071 0.000 2.448 252 c HA 0.104 4.674 4.570 0.000 0.000 0.280 252 c C 1.044 175.126 174.090 -0.014 0.000 1.398 252 c CA 0.340 56.689 56.329 0.033 0.000 1.774 252 c CB -1.459 41.057 42.510 0.010 0.000 1.888 252 c HN 0.952 nan 8.230 nan 0.000 0.519 253 D N 0.451 120.807 120.400 -0.074 0.000 2.456 253 D HA 0.137 4.777 4.640 0.000 0.000 0.219 253 D C 1.142 177.218 176.300 -0.374 0.000 1.126 253 D CA 0.109 54.014 54.000 -0.158 0.000 0.890 253 D CB 0.781 41.502 40.800 -0.133 0.000 1.025 253 D HN 0.366 nan 8.370 nan 0.000 0.511 254 T N -0.451 113.935 114.554 -0.280 0.000 3.129 254 T HA -0.070 4.280 4.350 0.000 0.000 0.251 254 T C 1.824 176.372 174.700 -0.252 0.000 1.117 254 T CA 0.481 62.382 62.100 -0.332 0.000 1.034 254 T CB -0.245 68.682 68.868 0.098 0.000 0.968 254 T HN 0.253 nan 8.240 nan 0.000 0.526 255 S N 1.674 117.249 115.700 -0.207 0.000 2.440 255 S HA 0.046 4.516 4.470 0.000 0.000 0.238 255 S C 2.162 176.695 174.600 -0.112 0.000 1.010 255 S CA 0.638 58.770 58.200 -0.113 0.000 0.972 255 S CB -0.632 62.514 63.200 -0.091 0.000 0.774 255 S HN 0.698 nan 8.310 nan 0.000 0.501 256 A N 0.158 122.842 122.820 -0.226 0.000 2.147 256 A HA 0.459 4.779 4.320 0.000 0.000 0.211 256 A C 0.595 178.193 177.584 0.023 0.000 1.160 256 A CA -0.479 51.477 52.037 -0.136 0.000 0.781 256 A CB -0.333 18.543 19.000 -0.206 0.000 0.842 256 A HN 0.537 nan 8.150 nan 0.000 0.475 257 F N 0.870 120.880 119.950 0.100 0.000 2.406 257 F HA 0.316 4.843 4.527 -0.000 0.000 0.327 257 F C 0.745 176.642 175.800 0.161 0.000 1.153 257 F CA -0.481 57.622 58.000 0.173 0.000 1.218 257 F CB 0.828 39.910 39.000 0.137 0.000 1.215 257 F HN -0.075 nan 8.300 nan 0.000 0.570 258 K N 2.608 123.291 120.400 0.471 0.000 2.123 258 K HA 0.357 4.677 4.320 0.000 0.000 0.259 258 K C -2.490 174.290 176.600 0.300 0.000 0.960 258 K CA -1.863 54.596 56.287 0.285 0.000 0.872 258 K CB 1.072 33.687 32.500 0.192 0.000 1.079 258 K HN 0.213 nan 8.250 nan 0.000 0.440 259 P HA -0.018 nan 4.420 nan 0.000 0.272 259 P C -0.857 176.553 177.300 0.184 0.000 1.223 259 P CA -0.505 62.691 63.100 0.160 0.000 0.784 259 P CB 0.479 32.239 31.700 0.101 0.000 0.923 260 L N 3.718 125.040 121.223 0.165 0.000 2.283 260 L HA 0.248 4.588 4.340 0.000 0.000 0.287 260 L C -0.787 176.162 176.870 0.132 0.000 1.073 260 L CA -0.246 54.693 54.840 0.165 0.000 0.822 260 L CB 0.254 42.392 42.059 0.133 0.000 1.186 260 L HN 0.036 nan 8.230 nan 0.000 0.436 261 V N 5.967 126.000 119.914 0.198 0.000 2.435 261 V HA 0.453 4.573 4.120 0.000 0.000 0.290 261 V C -0.372 175.997 176.094 0.458 0.000 1.030 261 V CA -0.463 61.977 62.300 0.234 0.000 0.881 261 V CB 1.241 33.153 31.823 0.147 0.000 0.983 261 V HN 0.466 nan 8.190 nan 0.000 0.445 262 F N 2.158 122.237 119.950 0.214 0.000 2.444 262 F HA 0.476 5.003 4.527 -0.000 0.000 0.342 262 F C 0.574 176.493 175.800 0.198 0.000 1.121 262 F CA -1.153 56.975 58.000 0.213 0.000 0.997 262 F CB 1.955 41.104 39.000 0.249 0.000 1.130 262 F HN 0.412 nan 8.300 nan 0.000 0.454 263 S N 5.487 121.343 115.700 0.259 0.000 2.434 263 S HA 0.662 5.132 4.470 0.000 0.000 0.318 263 S C -0.595 174.084 174.600 0.132 0.000 1.062 263 S CA -0.381 57.910 58.200 0.153 0.000 1.116 263 S CB -0.655 62.588 63.200 0.072 0.000 0.977 263 S HN 0.429 nan 8.310 nan 0.000 0.480 264 I N 4.540 125.269 120.570 0.265 0.000 2.382 264 I HA 0.360 4.530 4.170 0.000 0.000 0.286 264 I C 0.419 176.658 176.117 0.204 0.000 1.002 264 I CA -0.814 60.604 61.300 0.197 0.000 1.135 264 I CB 1.302 39.411 38.000 0.181 0.000 1.288 264 I HN 0.631 nan 8.210 nan 0.000 0.448 265 N N 4.964 123.710 118.700 0.077 0.000 2.716 265 N HA -0.221 4.519 4.740 0.000 0.000 0.250 265 N C 0.839 176.391 175.510 0.070 0.000 1.033 265 N CA 1.403 54.488 53.050 0.058 0.000 0.727 265 N CB -0.569 37.946 38.487 0.048 0.000 0.950 265 N HN 1.147 nan 8.380 nan 0.000 0.541 266 G N -3.125 105.709 108.800 0.056 0.000 2.213 266 G HA2 0.010 3.970 3.960 0.000 0.000 0.236 266 G HA3 0.010 3.970 3.960 0.000 0.000 0.236 266 G C 0.202 175.106 174.900 0.006 0.000 0.991 266 G CA 0.506 45.624 45.100 0.030 0.000 0.629 266 G HN 1.234 nan 8.290 nan 0.000 0.517 267 A N -0.342 122.486 122.820 0.013 0.000 2.386 267 A HA 0.883 5.203 4.320 0.000 0.000 0.308 267 A C 0.080 177.485 177.584 -0.299 0.000 1.128 267 A CA 0.413 52.355 52.037 -0.158 0.000 0.789 267 A CB 1.508 20.398 19.000 -0.184 0.000 1.325 267 A HN 0.948 nan 8.150 nan 0.000 0.437 268 S N 0.306 115.711 115.700 -0.492 0.000 2.438 268 S HA 0.657 5.127 4.470 0.000 0.000 0.293 268 S C -1.192 172.938 174.600 -0.783 0.000 1.141 268 S CA 0.031 57.984 58.200 -0.412 0.000 1.080 268 S CB -0.161 62.917 63.200 -0.204 0.000 0.978 268 S HN 0.396 nan 8.310 nan 0.000 0.479 269 F N 2.438 122.482 119.950 0.156 0.000 2.507 269 F HA 0.500 5.027 4.527 0.000 0.000 0.325 269 F C 0.367 176.256 175.800 0.148 0.000 1.116 269 F CA -0.887 57.211 58.000 0.163 0.000 0.930 269 F CB 1.653 40.866 39.000 0.355 0.000 1.146 269 F HN 0.488 nan 8.300 nan 0.000 0.447 270 Q N 0.571 120.461 119.800 0.150 0.000 2.528 270 Q HA 0.837 5.177 4.340 0.000 0.000 0.289 270 Q C -1.963 174.003 176.000 -0.058 0.000 1.091 270 Q CA -1.204 54.631 55.803 0.053 0.000 0.797 270 Q CB 2.610 31.373 28.738 0.042 0.000 1.466 270 Q HN 0.390 nan 8.270 nan 0.000 0.436 271 V N 2.376 122.271 119.914 -0.031 0.000 2.293 271 V HA 0.289 4.409 4.120 0.000 0.000 0.275 271 V C -0.023 176.084 176.094 0.021 0.000 1.021 271 V CA -0.567 61.721 62.300 -0.020 0.000 0.815 271 V CB 0.558 32.375 31.823 -0.009 0.000 1.025 271 V HN 0.855 nan 8.190 nan 0.000 0.448 272 S N 5.461 121.173 115.700 0.019 0.000 2.573 272 S HA 0.233 4.703 4.470 0.000 0.000 0.277 272 S C -1.354 173.285 174.600 0.065 0.000 1.346 272 S CA -0.672 57.554 58.200 0.044 0.000 1.034 272 S CB 0.944 64.162 63.200 0.031 0.000 0.879 272 S HN 0.476 nan 8.310 nan 0.000 0.528 273 P HA -0.225 nan 4.420 nan 0.000 0.216 273 P C 1.275 178.647 177.300 0.119 0.000 1.154 273 P CA 1.850 65.030 63.100 0.132 0.000 0.865 273 P CB -0.239 31.557 31.700 0.160 0.000 0.789 274 D N -0.895 119.556 120.400 0.085 0.000 2.158 274 D HA -0.133 4.507 4.640 0.000 0.000 0.197 274 D C 1.413 177.762 176.300 0.081 0.000 0.995 274 D CA 1.250 55.293 54.000 0.072 0.000 0.846 274 D CB -0.924 39.907 40.800 0.052 0.000 0.941 274 D HN 0.135 nan 8.370 nan 0.000 0.456 275 S N 0.123 115.870 115.700 0.079 0.000 2.515 275 S HA 0.081 4.551 4.470 0.000 0.000 0.231 275 S C 2.070 176.734 174.600 0.106 0.000 0.987 275 S CA -0.069 58.184 58.200 0.089 0.000 0.936 275 S CB -0.119 63.122 63.200 0.068 0.000 0.766 275 S HN 0.280 nan 8.310 nan 0.000 0.528 276 L N 0.801 122.079 121.223 0.090 0.000 2.376 276 L HA 0.069 4.409 4.340 0.000 0.000 0.219 276 L C 0.214 177.120 176.870 0.060 0.000 1.133 276 L CA 0.467 55.350 54.840 0.073 0.000 0.816 276 L CB -0.127 41.884 42.059 -0.081 0.000 0.933 276 L HN 0.094 nan 8.230 nan 0.000 0.449 277 V N -0.110 119.861 119.914 0.095 0.000 2.370 277 V HA 0.068 4.188 4.120 0.000 0.000 0.283 277 V C 0.593 176.773 176.094 0.143 0.000 1.023 277 V CA -0.425 61.930 62.300 0.092 0.000 0.857 277 V CB 1.581 33.456 31.823 0.086 0.000 0.985 277 V HN 0.084 nan 8.190 nan 0.000 0.443 278 F N 4.433 124.378 119.950 -0.007 0.000 2.104 278 F HA 0.324 4.851 4.527 0.000 0.000 0.288 278 F C 0.862 176.664 175.800 0.003 0.000 1.107 278 F CA 0.908 58.908 58.000 0.001 0.000 1.208 278 F CB 0.276 39.271 39.000 -0.008 0.000 1.033 278 F HN 0.519 nan 8.300 nan 0.000 0.478 279 E N -0.399 119.579 120.200 -0.369 0.000 2.413 279 E HA 0.225 4.575 4.350 0.000 0.000 0.277 279 E C -1.659 174.835 176.600 -0.177 0.000 0.958 279 E CA -0.739 55.382 56.400 -0.465 0.000 0.779 279 E CB 1.996 31.183 29.700 -0.855 0.000 1.278 279 E HN 0.217 nan 8.360 nan 0.000 0.456 280 E N 3.228 123.361 120.200 -0.112 0.000 2.185 280 E HA 0.319 4.669 4.350 0.000 0.000 0.261 280 E C -1.831 174.795 176.600 0.043 0.000 0.879 280 E CA -0.563 55.822 56.400 -0.025 0.000 0.756 280 E CB 0.859 30.539 29.700 -0.034 0.000 1.152 280 E HN 0.339 nan 8.360 nan 0.000 0.416 281 F N 4.887 124.784 119.950 -0.088 0.000 2.496 281 F HA 0.254 4.781 4.527 0.000 0.000 0.341 281 F C -0.434 175.338 175.800 -0.047 0.000 1.134 281 F CA -0.365 57.590 58.000 -0.074 0.000 0.968 281 F CB 0.974 39.927 39.000 -0.078 0.000 1.205 281 F HN 0.652 nan 8.300 nan 0.000 0.436 282 Q N 4.751 124.173 119.800 -0.631 0.000 2.459 282 Q HA -0.201 4.139 4.340 0.000 0.000 0.322 282 Q C 1.092 176.944 176.000 -0.247 0.000 1.427 282 Q CA 0.964 56.441 55.803 -0.543 0.000 0.861 282 Q CB -1.487 26.775 28.738 -0.793 0.000 1.137 282 Q HN 1.450 nan 8.270 nan 0.000 0.394 283 G N -0.786 107.922 108.800 -0.153 0.000 2.189 283 G HA2 -0.342 3.618 3.960 0.000 0.000 0.267 283 G HA3 -0.342 3.618 3.960 0.000 0.000 0.267 283 G C 0.033 174.912 174.900 -0.036 0.000 0.975 283 G CA 0.691 45.744 45.100 -0.079 0.000 0.644 283 G HN 0.375 nan 8.290 nan 0.000 0.537 284 Q N -0.348 119.442 119.800 -0.016 0.000 2.293 284 Q HA 0.531 4.871 4.340 0.000 0.000 0.261 284 Q C -0.416 175.607 176.000 0.039 0.000 0.960 284 Q CA -0.290 55.529 55.803 0.027 0.000 0.882 284 Q CB 1.863 30.631 28.738 0.049 0.000 1.275 284 Q HN 0.313 nan 8.270 nan 0.000 0.445 285 c N 3.496 122.121 118.600 0.042 0.000 2.329 285 c HA 0.509 5.079 4.570 0.000 0.000 0.329 285 c C 0.284 174.401 174.090 0.046 0.000 1.275 285 c CA -0.780 55.571 56.329 0.037 0.000 1.726 285 c CB 0.209 42.745 42.510 0.043 0.000 2.291 285 c HN 0.613 nan 8.230 nan 0.000 0.514 286 I N 3.664 124.256 120.570 0.036 0.000 2.342 286 I HA 0.294 4.464 4.170 0.000 0.000 0.291 286 I C 1.001 177.144 176.117 0.043 0.000 1.010 286 I CA 0.118 61.451 61.300 0.055 0.000 1.308 286 I CB 0.510 38.562 38.000 0.088 0.000 1.400 286 I HN 0.820 nan 8.210 nan 0.000 0.488 287 A N 4.793 127.576 122.820 -0.063 0.000 2.386 287 A HA 0.422 4.742 4.320 0.000 0.000 0.246 287 A C 1.370 178.848 177.584 -0.176 0.000 1.089 287 A CA 0.258 52.135 52.037 -0.266 0.000 0.790 287 A CB 0.039 18.568 19.000 -0.785 0.000 1.042 287 A HN 0.927 nan 8.150 nan 0.000 0.497 288 G N -0.583 108.142 108.800 -0.125 0.000 2.848 288 G HA2 0.315 4.275 3.960 0.000 0.000 0.208 288 G HA3 0.315 4.275 3.960 0.000 0.000 0.208 288 G C 0.160 175.135 174.900 0.126 0.000 1.152 288 G CA 0.618 45.755 45.100 0.063 0.000 0.789 288 G HN 0.752 nan 8.290 nan 0.000 0.531 289 F N -1.418 118.595 119.950 0.106 0.000 2.546 289 F HA 0.854 5.381 4.527 0.000 0.000 0.320 289 F C 0.265 176.209 175.800 0.240 0.000 1.076 289 F CA -1.419 56.666 58.000 0.142 0.000 0.928 289 F CB 1.571 40.651 39.000 0.133 0.000 1.189 289 F HN 0.054 nan 8.300 nan 0.000 0.465 290 G N 0.894 109.912 108.800 0.365 0.000 2.921 290 G HA2 0.642 4.602 3.960 0.000 0.000 0.291 290 G HA3 0.642 4.602 3.960 0.000 0.000 0.291 290 G C -2.310 172.792 174.900 0.337 0.000 1.370 290 G CA -0.988 44.252 45.100 0.235 0.000 0.847 290 G HN 0.967 nan 8.290 nan 0.000 0.532 291 Y N -2.188 118.205 120.300 0.155 0.000 2.553 291 Y HA 0.841 5.391 4.550 0.000 0.000 0.347 291 Y C 0.025 175.959 175.900 0.056 0.000 1.019 291 Y CA -1.257 56.918 58.100 0.124 0.000 1.032 291 Y CB 1.724 40.247 38.460 0.106 0.000 1.284 291 Y HN 0.926 nan 8.280 nan 0.000 0.466 292 G N 0.488 109.409 108.800 0.202 0.000 2.672 292 G HA2 0.290 4.250 3.960 0.000 0.000 0.292 292 G HA3 0.290 4.250 3.960 0.000 0.000 0.292 292 G C -1.714 173.012 174.900 -0.290 0.000 1.375 292 G CA -1.469 43.542 45.100 -0.149 0.000 0.890 292 G HN 0.819 nan 8.290 nan 0.000 0.476 293 N N 0.686 118.956 118.700 -0.717 0.000 3.250 293 N HA 0.201 4.941 4.740 0.000 0.000 0.307 293 N C -0.608 174.535 175.510 -0.612 0.000 1.355 293 N CA -0.432 52.320 53.050 -0.496 0.000 1.192 293 N CB 0.181 38.443 38.487 -0.375 0.000 1.478 293 N HN 0.339 nan 8.380 nan 0.000 0.543 294 W N -1.250 119.963 121.300 -0.144 0.000 2.799 294 W HA 0.394 5.054 4.660 0.000 0.000 0.349 294 W C 0.953 177.343 176.519 -0.216 0.000 1.100 294 W CA -1.032 56.146 57.345 -0.279 0.000 1.174 294 W CB 1.340 30.342 29.460 -0.762 0.000 1.427 294 W HN 0.092 nan 8.180 nan 0.000 0.547 295 G N 0.551 109.433 108.800 0.138 0.000 2.777 295 G HA2 0.105 4.065 3.960 0.000 0.000 0.211 295 G HA3 0.105 4.065 3.960 0.000 0.000 0.211 295 G C -0.257 174.785 174.900 0.237 0.000 1.149 295 G CA 0.290 45.499 45.100 0.182 0.000 0.785 295 G HN 0.266 nan 8.290 nan 0.000 0.536 296 F N -1.154 118.928 119.950 0.219 0.000 2.579 296 F HA 0.881 5.408 4.527 -0.000 0.000 0.324 296 F C -0.007 175.879 175.800 0.143 0.000 1.058 296 F CA -2.416 55.681 58.000 0.162 0.000 0.944 296 F CB 1.144 40.198 39.000 0.089 0.000 1.245 296 F HN 0.037 nan 8.300 nan 0.000 0.477 297 A N 1.512 124.485 122.820 0.254 0.000 2.264 297 A HA 0.776 5.096 4.320 0.000 0.000 0.304 297 A C -0.814 176.857 177.584 0.145 0.000 1.100 297 A CA -0.759 51.365 52.037 0.146 0.000 0.839 297 A CB 0.471 19.641 19.000 0.283 0.000 1.121 297 A HN 0.744 nan 8.150 nan 0.000 0.496 298 I N 1.469 122.059 120.570 0.033 0.000 2.428 298 I HA 0.224 4.394 4.170 0.000 0.000 0.279 298 I C -0.638 175.514 176.117 0.059 0.000 1.040 298 I CA 0.225 61.515 61.300 -0.016 0.000 1.171 298 I CB 0.959 38.855 38.000 -0.174 0.000 1.312 298 I HN 0.429 nan 8.210 nan 0.000 0.470 299 I N 5.947 126.567 120.570 0.084 0.000 2.349 299 I HA 0.156 4.326 4.170 0.000 0.000 0.302 299 I C 1.315 177.508 176.117 0.127 0.000 1.180 299 I CA 0.107 61.466 61.300 0.097 0.000 1.405 299 I CB -0.398 37.599 38.000 -0.005 0.000 1.474 299 I HN 0.639 nan 8.210 nan 0.000 0.632 300 G N 3.192 112.067 108.800 0.126 0.000 2.535 300 G HA2 0.076 4.036 3.960 0.000 0.000 0.282 300 G HA3 0.076 4.036 3.960 0.000 0.000 0.282 300 G C 0.667 175.650 174.900 0.138 0.000 1.350 300 G CA -0.332 44.834 45.100 0.110 0.000 1.039 300 G HN 0.508 nan 8.290 nan 0.000 0.509 301 D N -0.453 120.013 120.400 0.110 0.000 2.190 301 D HA -0.137 4.503 4.640 0.000 0.000 0.200 301 D C 2.529 178.890 176.300 0.103 0.000 0.992 301 D CA 1.724 55.792 54.000 0.113 0.000 0.854 301 D CB -0.577 40.346 40.800 0.205 0.000 0.936 301 D HN 0.315 nan 8.370 nan 0.000 0.462 302 T N 0.417 115.033 114.554 0.103 0.000 2.685 302 T HA -0.209 4.141 4.350 0.000 0.000 0.268 302 T C 1.620 176.387 174.700 0.111 0.000 1.034 302 T CA 1.068 63.233 62.100 0.109 0.000 1.149 302 T CB -0.358 68.584 68.868 0.124 0.000 0.860 302 T HN 0.199 nan 8.240 nan 0.000 0.449 303 F N 0.871 120.816 119.950 -0.008 0.000 2.179 303 F HA 0.220 4.747 4.527 -0.000 0.000 0.292 303 F C 1.881 177.652 175.800 -0.048 0.000 1.089 303 F CA 0.660 58.629 58.000 -0.051 0.000 1.295 303 F CB -0.271 38.694 39.000 -0.058 0.000 1.041 303 F HN -0.003 nan 8.300 nan 0.000 0.487 304 L N 1.256 122.502 121.223 0.039 0.000 2.131 304 L HA -0.232 4.108 4.340 0.000 0.000 0.210 304 L C 2.382 179.128 176.870 -0.206 0.000 1.092 304 L CA 1.752 56.530 54.840 -0.104 0.000 0.759 304 L CB -0.955 41.105 42.059 0.002 0.000 0.903 304 L HN 0.202 nan 8.230 nan 0.000 0.435 305 K N -0.723 119.584 120.400 -0.155 0.000 2.574 305 K HA -0.097 4.223 4.320 0.000 0.000 0.193 305 K C 1.006 177.536 176.600 -0.116 0.000 1.035 305 K CA 1.012 57.208 56.287 -0.153 0.000 0.982 305 K CB -0.128 32.350 32.500 -0.038 0.000 0.795 305 K HN 0.366 nan 8.250 nan 0.000 0.491 306 N N 0.389 118.978 118.700 -0.185 0.000 2.332 306 N HA 0.068 4.809 4.740 0.000 0.000 0.190 306 N C -0.567 174.820 175.510 -0.206 0.000 1.117 306 N CA 0.094 53.034 53.050 -0.184 0.000 0.883 306 N CB 0.484 38.824 38.487 -0.244 0.000 1.089 306 N HN 0.256 nan 8.380 nan 0.000 0.480 307 N N 0.267 118.784 118.700 -0.306 0.000 2.295 307 N HA 0.073 4.813 4.740 0.000 0.000 0.293 307 N C -1.559 173.867 175.510 -0.141 0.000 1.040 307 N CA -0.405 52.507 53.050 -0.230 0.000 0.840 307 N CB 2.022 40.237 38.487 -0.453 0.000 1.468 307 N HN 0.036 nan 8.380 nan 0.000 0.478 308 Y N 1.973 122.187 120.300 -0.144 0.000 2.377 308 Y HA 0.248 4.798 4.550 0.000 0.000 0.330 308 Y C -0.468 175.236 175.900 -0.326 0.000 1.108 308 Y CA 0.034 58.046 58.100 -0.147 0.000 1.308 308 Y CB 0.612 39.065 38.460 -0.012 0.000 1.216 308 Y HN 0.193 nan 8.280 nan 0.000 0.518 309 V N 6.770 126.295 119.914 -0.648 0.000 2.604 309 V HA 0.413 4.533 4.120 0.000 0.000 0.305 309 V C -0.918 174.710 176.094 -0.777 0.000 1.043 309 V CA -1.078 60.789 62.300 -0.721 0.000 0.888 309 V CB 1.723 33.024 31.823 -0.870 0.000 0.995 309 V HN 0.520 nan 8.190 nan 0.000 0.429 310 V N 4.677 124.176 119.914 -0.692 0.000 2.313 310 V HA 0.439 4.559 4.120 0.000 0.000 0.278 310 V C -0.651 175.041 176.094 -0.669 0.000 1.017 310 V CA -0.355 61.635 62.300 -0.518 0.000 0.823 310 V CB 0.879 32.447 31.823 -0.424 0.000 1.010 310 V HN 0.665 nan 8.190 nan 0.000 0.443 311 F N 3.923 123.367 119.950 -0.844 0.000 2.421 311 F HA 0.401 4.928 4.527 0.000 0.000 0.358 311 F C 0.738 176.212 175.800 -0.542 0.000 1.115 311 F CA -0.072 57.255 58.000 -1.122 0.000 1.160 311 F CB 0.771 38.388 39.000 -2.305 0.000 1.123 311 F HN 0.439 nan 8.300 nan 0.000 0.508 312 N N 3.770 122.522 118.700 0.087 0.000 2.476 312 N HA 0.095 4.835 4.740 0.000 0.000 0.257 312 N C 0.433 176.254 175.510 0.519 0.000 0.970 312 N CA -0.179 53.019 53.050 0.246 0.000 0.938 312 N CB 1.339 39.910 38.487 0.140 0.000 1.144 312 N HN 0.762 nan 8.380 nan 0.000 0.500 313 Q N 2.451 122.551 119.800 0.501 0.000 2.245 313 Q HA 0.048 4.388 4.340 0.000 0.000 0.201 313 Q C 1.413 177.601 176.000 0.313 0.000 0.955 313 Q CA 1.289 57.342 55.803 0.415 0.000 0.870 313 Q CB 0.051 28.974 28.738 0.307 0.000 0.945 313 Q HN 0.827 nan 8.270 nan 0.000 0.461 314 G N -0.071 108.873 108.800 0.239 0.000 2.404 314 G HA2 -0.193 3.767 3.960 0.000 0.000 0.215 314 G HA3 -0.193 3.767 3.960 0.000 0.000 0.215 314 G C 1.362 176.340 174.900 0.129 0.000 1.174 314 G CA 0.956 46.156 45.100 0.166 0.000 0.780 314 G HN 0.253 nan 8.290 nan 0.000 0.537 315 V N 1.812 121.804 119.914 0.130 0.000 2.237 315 V HA 0.006 4.126 4.120 0.000 0.000 0.245 315 V C -0.589 175.536 176.094 0.052 0.000 1.046 315 V CA 1.411 63.762 62.300 0.084 0.000 1.007 315 V CB -1.517 30.355 31.823 0.081 0.000 0.638 315 V HN 0.382 nan 8.190 nan 0.000 0.445 316 P HA 0.511 nan 4.420 nan 0.000 0.283 316 P C -0.836 176.559 177.300 0.157 0.000 1.271 316 P CA -0.304 62.894 63.100 0.164 0.000 0.841 316 P CB 1.437 33.236 31.700 0.164 0.000 1.122 317 E N -1.036 119.310 120.200 0.243 0.000 2.435 317 E HA 0.574 4.924 4.350 0.000 0.000 0.277 317 E C -1.541 175.143 176.600 0.140 0.000 1.106 317 E CA -1.116 55.375 56.400 0.152 0.000 0.868 317 E CB 1.355 31.093 29.700 0.063 0.000 1.454 317 E HN 0.237 nan 8.360 nan 0.000 0.452 318 V N -2.112 117.784 119.914 -0.030 0.000 3.114 318 V HA 0.647 4.767 4.120 0.000 0.000 0.308 318 V C -1.531 174.409 176.094 -0.258 0.000 1.168 318 V CA -0.811 61.337 62.300 -0.253 0.000 1.015 318 V CB 1.705 33.253 31.823 -0.459 0.000 1.050 318 V HN 0.791 nan 8.190 nan 0.000 0.433 319 Q N 3.126 122.710 119.800 -0.361 0.000 2.321 319 Q HA 0.796 5.136 4.340 0.000 0.000 0.270 319 Q C -1.323 174.429 176.000 -0.414 0.000 1.032 319 Q CA -0.573 55.032 55.803 -0.329 0.000 0.784 319 Q CB 2.874 31.415 28.738 -0.327 0.000 1.264 319 Q HN 0.797 nan 8.270 nan 0.000 0.448 320 I N 0.893 121.250 120.570 -0.354 0.000 2.740 320 I HA 0.915 5.085 4.170 0.000 0.000 0.303 320 I C -0.695 175.318 176.117 -0.172 0.000 1.044 320 I CA -1.043 60.027 61.300 -0.383 0.000 1.064 320 I CB 2.213 39.818 38.000 -0.658 0.000 1.249 320 I HN 0.718 nan 8.210 nan 0.000 0.433 321 A N 4.141 126.904 122.820 -0.093 0.000 2.605 321 A HA 0.791 5.111 4.320 0.000 0.000 0.294 321 A C -3.016 174.658 177.584 0.149 0.000 1.062 321 A CA -1.422 50.657 52.037 0.070 0.000 0.682 321 A CB 1.531 20.395 19.000 -0.228 0.000 1.278 321 A HN 0.352 nan 8.150 nan 0.000 0.410 322 P HA 0.316 nan 4.420 nan 0.000 0.271 322 P C 0.337 177.723 177.300 0.143 0.000 1.216 322 P CA -0.021 63.157 63.100 0.130 0.000 0.771 322 P CB 0.473 32.219 31.700 0.077 0.000 0.864 323 V N 0.555 120.542 119.914 0.122 0.000 2.901 323 V HA 0.313 4.433 4.120 0.000 0.000 0.307 323 V C 0.537 176.692 176.094 0.100 0.000 1.084 323 V CA -0.805 61.593 62.300 0.163 0.000 1.184 323 V CB -0.738 31.197 31.823 0.188 0.000 0.941 323 V HN 0.645 nan 8.190 nan 0.000 0.493 324 A N 4.780 127.636 122.820 0.060 0.000 2.347 324 A HA 0.643 4.963 4.320 0.000 0.000 0.287 324 A C 0.292 177.879 177.584 0.006 0.000 1.199 324 A CA -0.036 51.998 52.037 -0.005 0.000 0.851 324 A CB -0.256 18.692 19.000 -0.087 0.000 1.118 324 A HN 1.246 nan 8.150 nan 0.000 0.525 325 E N 0.000 120.209 120.200 0.014 0.000 2.725 325 E HA 0.000 4.350 4.350 0.000 0.000 0.291 325 E CA 0.000 56.415 56.400 0.025 0.000 0.976 325 E CB 0.000 29.733 29.700 0.054 0.000 0.812 325 E HN 0.000 nan 8.360 nan 0.000 0.440