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 2uuu_1_B DATA FIRST_RESID 12 DATA SEQUENCE HIDLYQQIKW NGWGDTRKFL HQLKPSGTIA MTTPEVSSVP LPSLRGFIKK DATA SEQUENCE ELTXXXXXXX PFVLDETPAL QIENIHVDPP KQYPEFVREL KAFFLPDQLK DATA SEQUENCE DDKLARITHT FGKSLRDLIR VRIGQVKNAP DLIVLPHSHE EVERLVQLAH DATA SEQUENCE KYNVVIIPMG GGSNIVGAIE PVSNERFTVS IDMRRMNKVL WVDRREMTAC DATA SEQUENCE IQVGIMGPEL EKQLHKQGVS LGHDPDSFEF STLGGWLATC SSGHQSDKYG DATA SEQUENCE DIEDMAVSFR TVTPTGTLEL RNXXXXGAGI NYKHIILGSE GTLGIITEAV DATA SEQUENCE MKVHAVPQAV EYYGFLFPTF AHAVSALQQI RSSEVIPTMI RVYDPEETQL DATA SEQUENCE SFAWKPXXXX XSEFTSAMVK KYLHYIRSFD FKNVCLSIIG FEGPKKVVDF DATA SEQUENCE HRTSVFDILS KNAAFGLGSA PGKTWAEKRY DLPYIRDFLL DHNMWVDVAE DATA SEQUENCE TTVSYANLQT LWKDAKQTFV KHFKDQGIPA WICAHISHTY TNGVCLYFIF DATA SEQUENCE ASKQNEXXDM AQYIEAKKLM TDIIFKYGGS LSXXXXXXXX XXXXXXXXXT DATA SEQUENCE RGWINVYRSL KETIDPKDIC NPRKL 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 12 H HA 0.000 nan 4.556 nan 0.000 0.296 12 H C 0.000 175.312 175.328 -0.027 0.000 0.993 12 H CA 0.000 56.038 56.048 -0.016 0.000 1.023 12 H CB 0.000 29.756 29.762 -0.010 0.000 1.292 13 I N 3.943 124.215 120.570 -0.497 0.000 2.404 13 I HA 0.183 4.350 4.170 -0.006 0.000 0.293 13 I C 0.235 175.973 176.117 -0.632 0.000 0.992 13 I CA -0.766 60.281 61.300 -0.422 0.000 1.149 13 I CB 1.525 39.377 38.000 -0.247 0.000 1.315 13 I HN 0.397 nan 8.210 nan 0.000 0.446 14 D N 4.397 124.530 120.400 -0.445 0.000 2.339 14 D HA 0.186 4.823 4.640 -0.006 0.000 0.245 14 D C 1.091 177.231 176.300 -0.268 0.000 1.115 14 D CA -0.097 53.725 54.000 -0.296 0.000 0.917 14 D CB 1.827 42.517 40.800 -0.184 0.000 1.192 14 D HN 0.426 nan 8.370 nan 0.000 0.428 15 L N 1.643 122.814 121.223 -0.086 0.000 2.131 15 L HA -0.225 4.112 4.340 -0.006 0.000 0.210 15 L C 2.255 179.113 176.870 -0.021 0.000 1.092 15 L CA 1.070 55.885 54.840 -0.043 0.000 0.759 15 L CB -0.535 41.532 42.059 0.014 0.000 0.903 15 L HN 0.583 nan 8.230 nan 0.000 0.435 16 Y N -0.795 119.516 120.300 0.018 0.000 2.403 16 Y HA -0.206 4.341 4.550 -0.006 0.000 0.291 16 Y C 2.141 178.058 175.900 0.029 0.000 1.143 16 Y CA 0.883 58.992 58.100 0.014 0.000 1.257 16 Y CB -0.745 37.773 38.460 0.096 0.000 0.984 16 Y HN 0.199 nan 8.280 nan 0.000 0.550 17 Q N 0.077 119.603 119.800 -0.458 0.000 2.398 17 Q HA -0.010 4.327 4.340 -0.006 0.000 0.204 17 Q C 1.723 177.646 176.000 -0.129 0.000 0.932 17 Q CA 0.690 56.307 55.803 -0.310 0.000 0.916 17 Q CB 0.138 28.604 28.738 -0.453 0.000 1.024 17 Q HN 0.691 nan 8.270 nan 0.000 0.504 18 Q N -0.318 119.415 119.800 -0.113 0.000 2.384 18 Q HA 0.188 4.524 4.340 -0.006 0.000 0.207 18 Q C 0.029 176.001 176.000 -0.047 0.000 0.904 18 Q CA 0.275 56.044 55.803 -0.057 0.000 0.933 18 Q CB 0.945 29.654 28.738 -0.049 0.000 1.077 18 Q HN 0.265 nan 8.270 nan 0.000 0.522 19 I N 1.396 121.923 120.570 -0.072 0.000 2.441 19 I HA 0.181 4.348 4.170 -0.006 0.000 0.295 19 I C -0.315 175.739 176.117 -0.105 0.000 0.994 19 I CA -0.811 60.377 61.300 -0.187 0.000 1.144 19 I CB 1.706 39.551 38.000 -0.259 0.000 1.314 19 I HN -0.154 nan 8.210 nan 0.000 0.445 20 K N 6.122 126.423 120.400 -0.165 0.000 2.484 20 K HA -0.060 4.256 4.320 -0.006 0.000 0.280 20 K C 0.780 177.345 176.600 -0.058 0.000 1.013 20 K CA 0.106 56.330 56.287 -0.105 0.000 1.029 20 K CB 0.688 33.080 32.500 -0.179 0.000 0.902 20 K HN 0.734 nan 8.250 nan 0.000 0.481 21 W N 3.513 124.789 121.300 -0.040 0.000 3.047 21 W HA 0.000 4.657 4.660 -0.006 0.000 0.250 21 W C 0.170 176.674 176.519 -0.025 0.000 1.314 21 W CA 0.256 57.596 57.345 -0.008 0.000 1.540 21 W CB -0.384 29.096 29.460 0.033 0.000 1.127 21 W HN 0.580 nan 8.180 nan 0.000 0.679 22 N N 0.241 118.529 118.700 -0.686 0.000 2.387 22 N HA 0.345 5.082 4.740 -0.006 0.000 0.259 22 N C 0.018 175.289 175.510 -0.398 0.000 1.369 22 N CA 0.322 52.998 53.050 -0.622 0.000 0.867 22 N CB 0.316 38.165 38.487 -1.063 0.000 1.341 22 N HN 0.071 nan 8.380 nan 0.000 0.495 23 G N -1.182 107.459 108.800 -0.265 0.000 2.664 23 G HA2 0.302 4.259 3.960 -0.006 0.000 0.303 23 G HA3 0.302 4.259 3.960 -0.006 0.000 0.303 23 G C -2.086 172.783 174.900 -0.051 0.000 1.243 23 G CA -0.876 44.150 45.100 -0.124 0.000 0.826 23 G HN 0.125 nan 8.290 nan 0.000 0.498 24 W N 1.396 122.549 121.300 -0.245 0.000 2.469 24 W HA 0.480 5.136 4.660 -0.006 0.000 0.320 24 W C 0.665 176.857 176.519 -0.545 0.000 1.086 24 W CA 0.771 57.886 57.345 -0.383 0.000 1.211 24 W CB 1.008 30.199 29.460 -0.448 0.000 1.298 24 W HN 1.702 nan 8.180 nan 0.000 0.525 25 G N 3.990 111.809 108.800 -1.635 0.000 2.593 25 G HA2 -0.307 3.649 3.960 -0.006 0.000 0.237 25 G HA3 -0.307 3.649 3.960 -0.006 0.000 0.237 25 G C -0.452 173.883 174.900 -0.942 0.000 1.312 25 G CA -0.019 43.825 45.100 -2.093 0.000 0.896 25 G HN 0.632 nan 8.290 nan 0.000 0.574 26 D N 1.015 121.207 120.400 -0.346 0.000 2.425 26 D HA 0.333 4.969 4.640 -0.006 0.000 0.247 26 D C 2.203 178.561 176.300 0.097 0.000 1.147 26 D CA 0.871 54.887 54.000 0.026 0.000 0.879 26 D CB 0.877 41.841 40.800 0.274 0.000 1.179 26 D HN 0.782 nan 8.370 nan 0.000 0.456 27 T N 1.988 116.577 114.554 0.058 0.000 2.881 27 T HA -0.158 4.188 4.350 -0.006 0.000 0.270 27 T C 1.542 176.369 174.700 0.212 0.000 1.068 27 T CA 0.900 63.062 62.100 0.104 0.000 1.131 27 T CB -0.043 68.869 68.868 0.072 0.000 0.871 27 T HN 0.438 nan 8.240 nan 0.000 0.479 28 R N 0.762 121.380 120.500 0.197 0.000 2.310 28 R HA 0.307 4.644 4.340 -0.006 0.000 0.202 28 R C 0.724 177.123 176.300 0.164 0.000 0.933 28 R CA 0.176 56.403 56.100 0.211 0.000 1.054 28 R CB 0.130 30.496 30.300 0.110 0.000 0.985 28 R HN 0.380 nan 8.270 nan 0.000 0.489 29 K N 1.253 121.779 120.400 0.210 0.000 2.345 29 K HA 0.361 4.677 4.320 -0.006 0.000 0.255 29 K C -1.504 175.224 176.600 0.214 0.000 0.934 29 K CA -0.709 55.577 56.287 -0.003 0.000 0.801 29 K CB 1.045 33.490 32.500 -0.093 0.000 1.137 29 K HN -0.073 nan 8.250 nan 0.000 0.424 30 F N 1.250 121.240 119.950 0.068 0.000 2.746 30 F HA 0.336 4.859 4.527 -0.005 0.000 0.311 30 F C -1.844 174.104 175.800 0.246 0.000 1.135 30 F CA -1.360 56.763 58.000 0.206 0.000 0.954 30 F CB 0.604 39.734 39.000 0.217 0.000 1.276 30 F HN 0.190 nan 8.300 nan 0.000 0.440 31 L N 2.402 123.911 121.223 0.476 0.000 2.439 31 L HA 0.673 5.009 4.340 -0.006 0.000 0.261 31 L C -0.483 176.780 176.870 0.653 0.000 1.153 31 L CA -0.497 54.537 54.840 0.324 0.000 0.808 31 L CB 1.308 43.421 42.059 0.089 0.000 1.126 31 L HN 1.034 nan 8.230 nan 0.000 0.460 32 H N -0.951 118.302 119.070 0.305 0.000 3.037 32 H HA 0.286 4.838 4.556 -0.006 0.000 0.336 32 H C -1.371 174.138 175.328 0.302 0.000 1.323 32 H CA -0.964 55.360 56.048 0.460 0.000 1.159 32 H CB 1.140 31.183 29.762 0.467 0.000 1.882 32 H HN 0.443 nan 8.280 nan 0.000 0.535 33 Q N 2.150 122.207 119.800 0.428 0.000 2.331 33 Q HA 0.323 4.660 4.340 -0.006 0.000 0.257 33 Q C -0.914 175.202 176.000 0.193 0.000 0.957 33 Q CA -0.812 55.132 55.803 0.235 0.000 0.923 33 Q CB 0.819 29.695 28.738 0.230 0.000 1.212 33 Q HN 0.607 nan 8.270 nan 0.000 0.443 34 L N 4.444 125.721 121.223 0.091 0.000 2.360 34 L HA 0.265 4.601 4.340 -0.006 0.000 0.276 34 L C -0.056 176.863 176.870 0.081 0.000 1.121 34 L CA 0.170 55.067 54.840 0.095 0.000 0.845 34 L CB 0.365 42.444 42.059 0.033 0.000 1.143 34 L HN 0.431 nan 8.230 nan 0.000 0.452 35 K N 3.917 124.370 120.400 0.087 0.000 2.203 35 K HA 0.432 4.749 4.320 -0.006 0.000 0.251 35 K C -1.587 175.043 176.600 0.049 0.000 0.944 35 K CA -1.422 54.904 56.287 0.065 0.000 0.829 35 K CB 1.351 33.892 32.500 0.069 0.000 1.125 35 K HN 0.416 nan 8.250 nan 0.000 0.430 36 P HA -0.025 nan 4.420 nan 0.000 0.261 36 P C 0.773 178.093 177.300 0.033 0.000 1.268 36 P CA 0.247 63.368 63.100 0.035 0.000 0.833 36 P CB 0.416 32.132 31.700 0.027 0.000 1.231 37 S N -0.016 115.702 115.700 0.031 0.000 2.423 37 S HA 0.067 4.534 4.470 -0.006 0.000 0.231 37 S C 1.817 176.439 174.600 0.037 0.000 1.014 37 S CA 1.189 59.405 58.200 0.027 0.000 0.965 37 S CB -1.315 61.894 63.200 0.016 0.000 0.785 37 S HN 0.347 nan 8.310 nan 0.000 0.495 38 G N 0.290 109.117 108.800 0.045 0.000 2.157 38 G HA2 -0.225 3.731 3.960 -0.006 0.000 0.248 38 G HA3 -0.225 3.731 3.960 -0.006 0.000 0.248 38 G C 0.142 175.072 174.900 0.051 0.000 0.979 38 G CA 0.264 45.401 45.100 0.062 0.000 0.650 38 G HN 0.685 nan 8.290 nan 0.000 0.529 39 T N 1.393 115.958 114.554 0.018 0.000 2.870 39 T HA 0.475 4.821 4.350 -0.006 0.000 0.300 39 T C 0.966 175.629 174.700 -0.062 0.000 0.989 39 T CA 0.184 62.271 62.100 -0.022 0.000 1.139 39 T CB 1.117 69.962 68.868 -0.039 0.000 0.920 39 T HN 0.327 nan 8.240 nan 0.000 0.537 40 I N 2.924 123.429 120.570 -0.108 0.000 2.441 40 I HA 0.493 4.660 4.170 -0.006 0.000 0.287 40 I C 0.600 176.547 176.117 -0.283 0.000 1.049 40 I CA -0.324 60.845 61.300 -0.218 0.000 1.381 40 I CB 0.752 38.552 38.000 -0.333 0.000 1.409 40 I HN 0.651 nan 8.210 nan 0.000 0.523 41 A N 6.629 129.208 122.820 -0.401 0.000 2.386 41 A HA 0.886 5.203 4.320 -0.006 0.000 0.308 41 A C -0.850 176.445 177.584 -0.481 0.000 1.128 41 A CA -0.695 51.075 52.037 -0.446 0.000 0.789 41 A CB 1.691 20.417 19.000 -0.456 0.000 1.325 41 A HN 0.647 nan 8.150 nan 0.000 0.437 42 M N 1.082 120.470 119.600 -0.353 0.000 2.243 42 M HA 0.554 5.030 4.480 -0.006 0.000 0.324 42 M C -0.818 175.345 176.300 -0.227 0.000 1.031 42 M CA 0.200 55.340 55.300 -0.267 0.000 0.949 42 M CB 1.442 33.860 32.600 -0.304 0.000 1.615 42 M HN 0.531 nan 8.290 nan 0.000 0.430 43 T N 3.831 118.229 114.554 -0.261 0.000 2.824 43 T HA 0.762 5.108 4.350 -0.006 0.000 0.280 43 T C -0.439 174.025 174.700 -0.394 0.000 0.995 43 T CA -0.497 61.396 62.100 -0.345 0.000 1.009 43 T CB 0.982 69.506 68.868 -0.573 0.000 0.955 43 T HN 0.800 nan 8.240 nan 0.000 0.452 44 T N 0.564 114.969 114.554 -0.249 0.000 2.916 44 T HA 0.525 4.872 4.350 -0.006 0.000 0.292 44 T C -1.993 172.640 174.700 -0.111 0.000 1.064 44 T CA -2.157 59.838 62.100 -0.174 0.000 1.011 44 T CB 1.791 70.583 68.868 -0.127 0.000 1.152 44 T HN 0.157 nan 8.240 nan 0.000 0.510 45 P HA -0.174 nan 4.420 nan 0.000 0.217 45 P C 1.177 178.460 177.300 -0.028 0.000 1.148 45 P CA 1.369 64.456 63.100 -0.022 0.000 0.828 45 P CB 0.143 31.847 31.700 0.007 0.000 0.783 46 E N -0.463 119.714 120.200 -0.037 0.000 2.318 46 E HA 0.059 4.405 4.350 -0.006 0.000 0.193 46 E C 0.478 177.049 176.600 -0.048 0.000 0.998 46 E CA 0.529 56.907 56.400 -0.036 0.000 0.859 46 E CB -0.104 29.577 29.700 -0.032 0.000 0.812 46 E HN 0.114 nan 8.360 nan 0.000 0.492 47 V N 0.991 120.864 119.914 -0.067 0.000 2.777 47 V HA 0.266 4.383 4.120 -0.006 0.000 0.306 47 V C -0.779 175.263 176.094 -0.087 0.000 1.112 47 V CA -0.994 61.262 62.300 -0.073 0.000 0.917 47 V CB 1.951 33.722 31.823 -0.086 0.000 1.018 47 V HN 0.092 nan 8.190 nan 0.000 0.426 48 S N 2.429 118.090 115.700 -0.065 0.000 2.457 48 S HA 0.535 5.002 4.470 -0.006 0.000 0.289 48 S C 0.451 175.031 174.600 -0.034 0.000 1.163 48 S CA 0.297 58.465 58.200 -0.054 0.000 1.078 48 S CB 0.728 63.913 63.200 -0.026 0.000 0.987 48 S HN 1.407 nan 8.310 nan 0.000 0.482 49 S N 1.696 117.391 115.700 -0.008 0.000 3.797 49 S HA -0.121 4.346 4.470 -0.006 0.000 0.374 49 S C -0.064 174.480 174.600 -0.094 0.000 0.970 49 S CA 0.307 58.509 58.200 0.003 0.000 1.177 49 S CB -2.022 61.235 63.200 0.094 0.000 0.891 49 S HN 0.729 nan 8.310 nan 0.000 0.491 50 V N 3.587 123.414 119.914 -0.145 0.000 2.446 50 V HA 0.216 4.332 4.120 -0.006 0.000 0.276 50 V C -1.182 174.784 176.094 -0.214 0.000 1.030 50 V CA -1.320 60.877 62.300 -0.173 0.000 1.033 50 V CB 0.271 31.974 31.823 -0.200 0.000 0.993 50 V HN 0.298 nan 8.190 nan 0.000 0.477 51 P HA 0.144 nan 4.420 nan 0.000 0.271 51 P C -0.790 176.381 177.300 -0.215 0.000 1.220 51 P CA 0.018 63.009 63.100 -0.181 0.000 0.768 51 P CB 0.680 32.304 31.700 -0.127 0.000 0.848 52 L N 6.206 127.289 121.223 -0.234 0.000 2.371 52 L HA 0.292 4.629 4.340 -0.006 0.000 0.262 52 L C -1.307 175.467 176.870 -0.160 0.000 1.054 52 L CA -1.751 52.942 54.840 -0.245 0.000 0.924 52 L CB 1.539 43.403 42.059 -0.325 0.000 1.295 52 L HN 0.203 nan 8.230 nan 0.000 0.441 53 P HA -0.017 nan 4.420 nan 0.000 0.225 53 P C 1.165 178.433 177.300 -0.053 0.000 1.156 53 P CA 0.700 63.752 63.100 -0.080 0.000 0.787 53 P CB 0.578 32.235 31.700 -0.071 0.000 0.802 54 S N -0.478 115.189 115.700 -0.054 0.000 2.496 54 S HA 0.012 4.479 4.470 -0.006 0.000 0.224 54 S C 1.683 176.294 174.600 0.018 0.000 0.996 54 S CA 0.076 58.267 58.200 -0.015 0.000 0.927 54 S CB -0.759 62.431 63.200 -0.016 0.000 0.774 54 S HN 0.035 nan 8.310 nan 0.000 0.524 55 L N 2.404 123.619 121.223 -0.012 0.000 2.027 55 L HA 0.094 4.430 4.340 -0.006 0.000 0.206 55 L C 2.320 179.223 176.870 0.054 0.000 1.074 55 L CA 1.660 56.515 54.840 0.024 0.000 0.745 55 L CB -0.491 41.552 42.059 -0.027 0.000 0.898 55 L HN 0.126 nan 8.230 nan 0.000 0.433 56 R N -0.680 119.826 120.500 0.009 0.000 2.083 56 R HA -0.158 4.178 4.340 -0.006 0.000 0.237 56 R C 2.139 178.415 176.300 -0.039 0.000 1.137 56 R CA 1.525 57.639 56.100 0.024 0.000 0.951 56 R CB -0.827 29.500 30.300 0.045 0.000 0.851 56 R HN 0.551 nan 8.270 nan 0.000 0.434 57 G N 0.144 108.932 108.800 -0.020 0.000 2.440 57 G HA2 -0.318 3.639 3.960 -0.006 0.000 0.218 57 G HA3 -0.318 3.639 3.960 -0.006 0.000 0.218 57 G C 1.308 176.180 174.900 -0.046 0.000 1.154 57 G CA 0.683 45.754 45.100 -0.049 0.000 0.767 57 G HN 0.408 nan 8.290 nan 0.000 0.552 58 F N 1.267 121.150 119.950 -0.111 0.000 2.075 58 F HA -0.032 4.491 4.527 -0.005 0.000 0.297 58 F C 2.569 178.254 175.800 -0.193 0.000 1.113 58 F CA 1.443 59.373 58.000 -0.117 0.000 1.218 58 F CB -0.080 38.866 39.000 -0.091 0.000 0.984 58 F HN 0.078 nan 8.300 nan 0.000 0.472 59 I N 0.342 120.842 120.570 -0.117 0.000 2.286 59 I HA -0.310 3.857 4.170 -0.006 0.000 0.248 59 I C 2.490 178.353 176.117 -0.423 0.000 1.115 59 I CA 1.545 62.711 61.300 -0.223 0.000 1.392 59 I CB -0.655 37.358 38.000 0.021 0.000 1.065 59 I HN 0.202 nan 8.210 nan 0.000 0.418 60 K N 1.849 121.868 120.400 -0.636 0.000 2.001 60 K HA -0.237 4.079 4.320 -0.006 0.000 0.208 60 K C 2.260 178.543 176.600 -0.529 0.000 1.048 60 K CA 1.508 57.170 56.287 -1.042 0.000 0.932 60 K CB -0.091 31.791 32.500 -1.031 0.000 0.715 60 K HN 0.119 nan 8.250 nan 0.000 0.437 61 K N 0.357 120.537 120.400 -0.367 0.000 2.020 61 K HA -0.190 4.127 4.320 -0.006 0.000 0.212 61 K C 1.896 178.354 176.600 -0.236 0.000 1.050 61 K CA 1.838 57.981 56.287 -0.239 0.000 0.929 61 K CB 0.026 32.417 32.500 -0.180 0.000 0.714 61 K HN 0.147 nan 8.250 nan 0.000 0.443 62 E N 0.398 120.372 120.200 -0.376 0.000 2.046 62 E HA -0.062 4.285 4.350 -0.006 0.000 0.190 62 E C 1.103 177.605 176.600 -0.164 0.000 0.982 62 E CA 0.875 57.084 56.400 -0.317 0.000 0.800 62 E CB 0.091 29.362 29.700 -0.715 0.000 0.756 62 E HN 0.326 nan 8.360 nan 0.000 0.449 63 L N 1.378 122.487 121.223 -0.190 0.000 3.047 63 L HA 0.218 4.554 4.340 -0.006 0.000 0.242 63 L C 0.082 176.950 176.870 -0.004 0.000 1.315 63 L CA -0.111 54.685 54.840 -0.072 0.000 1.042 63 L CB 0.678 42.700 42.059 -0.061 0.000 1.420 63 L HN -0.082 nan 8.230 nan 0.000 0.517 73 F N 3.282 123.237 119.950 0.008 0.000 2.502 73 F HA 0.378 4.902 4.527 -0.005 0.000 0.371 73 F C -0.239 175.568 175.800 0.012 0.000 1.083 73 F CA 0.040 58.045 58.000 0.008 0.000 1.174 73 F CB 0.663 39.665 39.000 0.005 0.000 1.096 73 F HN 0.072 nan 8.300 nan 0.000 0.545 74 V N 7.253 126.803 119.914 -0.608 0.000 2.513 74 V HA 0.281 4.397 4.120 -0.006 0.000 0.299 74 V C -0.369 175.249 176.094 -0.793 0.000 1.035 74 V CA -1.114 60.877 62.300 -0.515 0.000 0.889 74 V CB 1.599 33.280 31.823 -0.236 0.000 0.988 74 V HN 0.413 nan 8.190 nan 0.000 0.440 75 L N 4.122 125.029 121.223 -0.526 0.000 2.278 75 L HA 0.380 4.716 4.340 -0.006 0.000 0.287 75 L C 0.121 176.924 176.870 -0.113 0.000 1.072 75 L CA 0.156 54.803 54.840 -0.323 0.000 0.819 75 L CB 0.561 42.480 42.059 -0.233 0.000 1.176 75 L HN 0.634 nan 8.230 nan 0.000 0.435 76 D N 4.520 124.870 120.400 -0.083 0.000 2.325 76 D HA 0.087 4.724 4.640 -0.006 0.000 0.251 76 D C 0.299 176.601 176.300 0.004 0.000 1.196 76 D CA -0.093 53.888 54.000 -0.032 0.000 0.866 76 D CB 1.014 41.791 40.800 -0.039 0.000 1.101 76 D HN 0.434 nan 8.370 nan 0.000 0.476 77 E N 0.886 121.080 120.200 -0.010 0.000 2.324 77 E HA 0.137 4.484 4.350 -0.006 0.000 0.271 77 E C 0.102 176.625 176.600 -0.129 0.000 1.028 77 E CA 0.112 56.446 56.400 -0.111 0.000 0.890 77 E CB 0.549 30.203 29.700 -0.077 0.000 1.004 77 E HN 0.328 nan 8.360 nan 0.000 0.431 78 T N 1.072 115.507 114.554 -0.197 0.000 3.327 78 T HA 0.300 4.647 4.350 -0.006 0.000 0.373 78 T C -2.349 172.256 174.700 -0.158 0.000 1.589 78 T CA -2.033 59.989 62.100 -0.128 0.000 1.497 78 T CB 0.557 69.379 68.868 -0.076 0.000 1.032 78 T HN 0.162 nan 8.240 nan 0.000 0.640 79 P HA 0.442 nan 4.420 nan 0.000 0.274 79 P C 0.069 177.305 177.300 -0.108 0.000 1.237 79 P CA -0.375 62.641 63.100 -0.140 0.000 0.793 79 P CB 0.630 32.268 31.700 -0.102 0.000 0.977 80 A N 2.790 125.536 122.820 -0.125 0.000 2.386 80 A HA 0.272 4.589 4.320 -0.006 0.000 0.248 80 A C 0.496 178.051 177.584 -0.048 0.000 1.082 80 A CA -0.550 51.418 52.037 -0.114 0.000 0.789 80 A CB -0.328 18.550 19.000 -0.202 0.000 1.025 80 A HN 0.589 nan 8.150 nan 0.000 0.490 81 L N 1.980 123.202 121.223 -0.002 0.000 2.453 81 L HA 0.052 4.388 4.340 -0.006 0.000 0.272 81 L C 0.650 177.615 176.870 0.158 0.000 1.182 81 L CA -0.284 54.596 54.840 0.068 0.000 0.858 81 L CB 0.477 42.590 42.059 0.089 0.000 1.120 81 L HN 0.717 nan 8.230 nan 0.000 0.474 82 Q N 2.334 122.222 119.800 0.146 0.000 2.421 82 Q HA -0.007 4.330 4.340 -0.006 0.000 0.255 82 Q C 1.069 177.204 176.000 0.225 0.000 1.013 82 Q CA 0.204 56.131 55.803 0.206 0.000 0.895 82 Q CB 1.314 30.118 28.738 0.110 0.000 1.271 82 Q HN 0.636 nan 8.270 nan 0.000 0.460 83 I N 1.961 122.645 120.570 0.190 0.000 2.264 83 I HA -0.323 3.843 4.170 -0.006 0.000 0.248 83 I C 2.213 178.284 176.117 -0.076 0.000 1.111 83 I CA 1.480 62.700 61.300 -0.135 0.000 1.382 83 I CB 0.046 37.669 38.000 -0.630 0.000 1.060 83 I HN 0.693 nan 8.210 nan 0.000 0.418 84 E N 0.315 120.496 120.200 -0.030 0.000 2.160 84 E HA -0.284 4.062 4.350 -0.006 0.000 0.195 84 E C 1.225 177.833 176.600 0.014 0.000 0.991 84 E CA 1.713 58.103 56.400 -0.016 0.000 0.810 84 E CB -0.895 28.803 29.700 -0.005 0.000 0.742 84 E HN 0.535 nan 8.360 nan 0.000 0.466 85 N N 0.438 119.162 118.700 0.040 0.000 2.461 85 N HA 0.172 4.908 4.740 -0.006 0.000 0.188 85 N C -0.006 175.549 175.510 0.076 0.000 1.134 85 N CA 0.233 53.316 53.050 0.056 0.000 0.878 85 N CB 0.147 38.669 38.487 0.059 0.000 0.972 85 N HN 0.234 nan 8.380 nan 0.000 0.456 86 I N 0.279 120.893 120.570 0.073 0.000 2.342 86 I HA 0.095 4.261 4.170 -0.006 0.000 0.291 86 I C 0.146 176.318 176.117 0.092 0.000 1.010 86 I CA -0.733 60.625 61.300 0.097 0.000 1.308 86 I CB 0.736 38.803 38.000 0.111 0.000 1.400 86 I HN 0.108 nan 8.210 nan 0.000 0.488 87 H N 6.046 125.138 119.070 0.038 0.000 2.502 87 H HA 0.638 5.190 4.556 -0.006 0.000 0.327 87 H C -1.301 174.045 175.328 0.031 0.000 1.099 87 H CA -0.363 55.700 56.048 0.025 0.000 1.323 87 H CB 1.075 30.850 29.762 0.022 0.000 1.450 87 H HN 0.290 nan 8.280 nan 0.000 0.502 88 V N 4.983 124.491 119.914 -0.678 0.000 2.686 88 V HA 0.146 4.263 4.120 -0.006 0.000 0.306 88 V C -0.512 175.167 176.094 -0.691 0.000 1.065 88 V CA -1.167 60.853 62.300 -0.465 0.000 0.894 88 V CB 1.870 33.561 31.823 -0.221 0.000 1.004 88 V HN 0.874 nan 8.190 nan 0.000 0.424 89 D N 4.098 124.297 120.400 -0.336 0.000 2.400 89 D HA 0.232 4.869 4.640 -0.006 0.000 0.238 89 D C -2.256 173.967 176.300 -0.129 0.000 1.157 89 D CA -0.779 53.144 54.000 -0.129 0.000 0.889 89 D CB 0.549 41.355 40.800 0.010 0.000 1.199 89 D HN 0.307 nan 8.370 nan 0.000 0.436 90 P HA 0.096 nan 4.420 nan 0.000 0.266 90 P C -2.366 174.899 177.300 -0.058 0.000 1.193 90 P CA -0.617 62.449 63.100 -0.056 0.000 0.770 90 P CB -0.285 31.405 31.700 -0.016 0.000 0.836 91 P HA 0.125 nan 4.420 nan 0.000 0.269 91 P C -0.152 177.135 177.300 -0.022 0.000 1.215 91 P CA -0.030 63.020 63.100 -0.082 0.000 0.780 91 P CB 0.517 32.172 31.700 -0.075 0.000 0.898 92 K N 1.174 121.548 120.400 -0.045 0.000 2.230 92 K HA 0.107 4.424 4.320 -0.006 0.000 0.253 92 K C 0.309 177.073 176.600 0.272 0.000 1.008 92 K CA 0.039 56.372 56.287 0.077 0.000 0.910 92 K CB 0.193 32.735 32.500 0.070 0.000 0.994 92 K HN 0.460 nan 8.250 nan 0.000 0.495 93 Q N 1.082 121.038 119.800 0.261 0.000 2.312 93 Q HA 0.262 4.599 4.340 -0.006 0.000 0.263 93 Q C -1.386 174.758 176.000 0.240 0.000 0.995 93 Q CA -0.428 55.534 55.803 0.266 0.000 0.853 93 Q CB 1.672 30.488 28.738 0.131 0.000 1.300 93 Q HN 0.584 nan 8.270 nan 0.000 0.448 94 Y N 3.733 124.005 120.300 -0.047 0.000 2.520 94 Y HA 0.178 4.724 4.550 -0.006 0.000 0.339 94 Y C -1.975 173.808 175.900 -0.196 0.000 1.113 94 Y CA -2.226 55.741 58.100 -0.221 0.000 1.255 94 Y CB 1.233 39.315 38.460 -0.629 0.000 1.099 94 Y HN 0.605 nan 8.280 nan 0.000 0.628 95 P HA -0.269 nan 4.420 nan 0.000 0.215 95 P C 1.202 178.457 177.300 -0.074 0.000 1.157 95 P CA 1.783 64.892 63.100 0.015 0.000 0.874 95 P CB 0.272 31.994 31.700 0.037 0.000 0.790 96 E N -0.505 119.680 120.200 -0.024 0.000 2.150 96 E HA -0.177 4.169 4.350 -0.006 0.000 0.193 96 E C 2.149 178.431 176.600 -0.529 0.000 0.985 96 E CA 0.850 57.172 56.400 -0.131 0.000 0.814 96 E CB -1.371 28.384 29.700 0.092 0.000 0.752 96 E HN 0.314 nan 8.360 nan 0.000 0.466 97 F N 2.170 121.451 119.950 -1.115 0.000 2.128 97 F HA -0.100 4.424 4.527 -0.006 0.000 0.295 97 F C 2.202 177.556 175.800 -0.744 0.000 1.100 97 F CA 0.936 58.079 58.000 -1.427 0.000 1.260 97 F CB 0.035 37.899 39.000 -1.893 0.000 1.009 97 F HN -0.197 nan 8.300 nan 0.000 0.476 98 V N 1.089 120.617 119.914 -0.643 0.000 2.407 98 V HA -0.276 3.841 4.120 -0.006 0.000 0.248 98 V C 2.508 178.374 176.094 -0.381 0.000 1.055 98 V CA 2.131 64.130 62.300 -0.500 0.000 1.049 98 V CB -0.848 30.836 31.823 -0.231 0.000 0.662 98 V HN 0.309 nan 8.190 nan 0.000 0.455 99 R N -0.076 120.238 120.500 -0.311 0.000 2.096 99 R HA -0.189 4.147 4.340 -0.006 0.000 0.240 99 R C 2.429 178.586 176.300 -0.239 0.000 1.139 99 R CA 1.792 57.759 56.100 -0.222 0.000 0.952 99 R CB -0.170 30.032 30.300 -0.164 0.000 0.854 99 R HN 0.475 nan 8.270 nan 0.000 0.436 100 E N 0.328 120.349 120.200 -0.298 0.000 2.077 100 E HA -0.186 4.161 4.350 -0.006 0.000 0.193 100 E C 2.024 178.572 176.600 -0.086 0.000 0.989 100 E CA 0.810 57.107 56.400 -0.172 0.000 0.800 100 E CB -0.252 29.357 29.700 -0.152 0.000 0.746 100 E HN 0.191 nan 8.360 nan 0.000 0.452 101 L N 1.591 122.655 121.223 -0.266 0.000 1.971 101 L HA -0.225 4.112 4.340 -0.006 0.000 0.215 101 L C 2.149 179.056 176.870 0.061 0.000 1.072 101 L CA 1.857 56.659 54.840 -0.064 0.000 0.758 101 L CB -0.695 41.156 42.059 -0.347 0.000 0.889 101 L HN 0.063 nan 8.230 nan 0.000 0.433 102 K N -1.111 119.234 120.400 -0.092 0.000 2.360 102 K HA -0.081 4.236 4.320 -0.006 0.000 0.201 102 K C 1.923 178.429 176.600 -0.156 0.000 1.046 102 K CA 0.933 57.170 56.287 -0.083 0.000 0.945 102 K CB -0.241 32.195 32.500 -0.107 0.000 0.750 102 K HN 0.359 nan 8.250 nan 0.000 0.464 103 A N 0.178 122.825 122.820 -0.290 0.000 2.066 103 A HA -0.042 4.275 4.320 -0.006 0.000 0.218 103 A C 1.432 178.525 177.584 -0.818 0.000 1.157 103 A CA 1.040 52.729 52.037 -0.580 0.000 0.670 103 A CB -0.184 18.339 19.000 -0.794 0.000 0.804 103 A HN 0.198 nan 8.150 nan 0.000 0.453 104 F N -2.592 117.279 119.950 -0.132 0.000 2.592 104 F HA 0.387 4.910 4.527 -0.006 0.000 0.280 104 F C 0.326 175.913 175.800 -0.354 0.000 1.083 104 F CA -0.591 57.247 58.000 -0.270 0.000 1.365 104 F CB -0.060 38.708 39.000 -0.385 0.000 1.100 104 F HN -0.013 nan 8.300 nan 0.000 0.633 105 F N 1.446 121.408 119.950 0.019 0.000 2.385 105 F HA 0.439 4.962 4.527 -0.006 0.000 0.336 105 F C 0.308 176.061 175.800 -0.079 0.000 1.100 105 F CA -1.068 56.898 58.000 -0.056 0.000 1.116 105 F CB 0.613 39.562 39.000 -0.085 0.000 1.166 105 F HN -0.343 nan 8.300 nan 0.000 0.511 106 L N 4.420 125.708 121.223 0.109 0.000 2.461 106 L HA 0.091 4.428 4.340 -0.006 0.000 0.272 106 L C -1.413 175.486 176.870 0.049 0.000 1.197 106 L CA -1.425 53.446 54.840 0.051 0.000 0.836 106 L CB 0.250 42.337 42.059 0.047 0.000 1.105 106 L HN 0.455 nan 8.230 nan 0.000 0.477 107 P HA -0.190 nan 4.420 nan 0.000 0.216 107 P C 0.926 178.238 177.300 0.019 0.000 1.150 107 P CA 1.236 64.342 63.100 0.011 0.000 0.837 107 P CB -0.062 31.640 31.700 0.004 0.000 0.786 108 D N -0.364 120.060 120.400 0.039 0.000 2.351 108 D HA -0.197 4.440 4.640 -0.006 0.000 0.216 108 D C 1.373 177.712 176.300 0.066 0.000 0.968 108 D CA 0.804 54.842 54.000 0.063 0.000 0.899 108 D CB -0.408 40.444 40.800 0.086 0.000 0.907 108 D HN 0.303 nan 8.370 nan 0.000 0.514 109 Q N -0.185 119.631 119.800 0.026 0.000 2.425 109 Q HA 0.220 4.556 4.340 -0.006 0.000 0.204 109 Q C 0.218 176.150 176.000 -0.113 0.000 0.933 109 Q CA 0.204 55.988 55.803 -0.032 0.000 0.939 109 Q CB 0.672 29.377 28.738 -0.055 0.000 1.044 109 Q HN 0.361 nan 8.270 nan 0.000 0.513 110 L N 1.495 122.667 121.223 -0.085 0.000 2.333 110 L HA 0.483 4.820 4.340 -0.006 0.000 0.280 110 L C -0.532 176.291 176.870 -0.079 0.000 1.004 110 L CA -0.788 53.979 54.840 -0.122 0.000 0.820 110 L CB 1.202 43.192 42.059 -0.116 0.000 1.247 110 L HN -0.205 nan 8.230 nan 0.000 0.416 111 K N 2.411 122.742 120.400 -0.116 0.000 2.378 111 K HA 0.418 4.735 4.320 -0.006 0.000 0.252 111 K C -0.681 175.838 176.600 -0.135 0.000 0.931 111 K CA -0.586 55.639 56.287 -0.104 0.000 0.794 111 K CB 2.849 35.274 32.500 -0.126 0.000 1.181 111 K HN 0.668 nan 8.250 nan 0.000 0.425 112 D N -0.556 119.787 120.400 -0.094 0.000 2.602 112 D HA -0.051 4.586 4.640 -0.006 0.000 0.265 112 D C -0.283 175.966 176.300 -0.084 0.000 1.454 112 D CA -0.259 53.682 54.000 -0.098 0.000 0.795 112 D CB 0.082 40.846 40.800 -0.060 0.000 1.140 112 D HN 0.515 nan 8.370 nan 0.000 0.486 113 D N 0.616 120.974 120.400 -0.070 0.000 2.361 113 D HA -0.045 4.592 4.640 -0.006 0.000 0.239 113 D C 1.043 177.294 176.300 -0.082 0.000 1.200 113 D CA -0.499 53.466 54.000 -0.058 0.000 0.915 113 D CB 2.209 42.994 40.800 -0.026 0.000 1.170 113 D HN -0.055 nan 8.370 nan 0.000 0.444 114 K N -0.281 120.066 120.400 -0.087 0.000 2.020 114 K HA -0.232 4.085 4.320 -0.006 0.000 0.212 114 K C 2.180 178.709 176.600 -0.119 0.000 1.050 114 K CA 1.176 57.397 56.287 -0.111 0.000 0.929 114 K CB -0.296 32.128 32.500 -0.126 0.000 0.714 114 K HN 0.433 nan 8.250 nan 0.000 0.443 115 L N 0.835 121.985 121.223 -0.120 0.000 2.017 115 L HA -0.121 4.216 4.340 -0.006 0.000 0.208 115 L C 2.226 179.090 176.870 -0.010 0.000 1.073 115 L CA 2.167 56.941 54.840 -0.110 0.000 0.745 115 L CB -0.680 41.336 42.059 -0.071 0.000 0.894 115 L HN 0.235 nan 8.230 nan 0.000 0.432 116 A N -0.436 122.349 122.820 -0.058 0.000 1.933 116 A HA -0.211 4.106 4.320 -0.006 0.000 0.218 116 A C 2.420 179.919 177.584 -0.141 0.000 1.175 116 A CA 1.819 53.670 52.037 -0.310 0.000 0.628 116 A CB -0.539 18.196 19.000 -0.441 0.000 0.814 116 A HN 0.528 nan 8.150 nan 0.000 0.444 117 R N -0.656 119.772 120.500 -0.120 0.000 2.066 117 R HA -0.009 4.328 4.340 -0.006 0.000 0.232 117 R C 2.044 178.324 176.300 -0.034 0.000 1.131 117 R CA 1.567 57.607 56.100 -0.100 0.000 0.955 117 R CB -0.488 29.739 30.300 -0.122 0.000 0.851 117 R HN 0.555 nan 8.270 nan 0.000 0.432 118 I N 0.689 121.263 120.570 0.008 0.000 2.163 118 I HA -0.282 3.884 4.170 -0.006 0.000 0.243 118 I C 2.433 178.669 176.117 0.198 0.000 1.085 118 I CA 1.836 63.215 61.300 0.132 0.000 1.347 118 I CB -0.569 37.543 38.000 0.187 0.000 1.044 118 I HN 0.349 nan 8.210 nan 0.000 0.408 119 T N -2.931 111.717 114.554 0.156 0.000 3.051 119 T HA -0.152 4.194 4.350 -0.006 0.000 0.269 119 T C 1.064 175.660 174.700 -0.173 0.000 1.127 119 T CA 1.115 63.266 62.100 0.085 0.000 1.107 119 T CB -0.497 68.426 68.868 0.091 0.000 0.898 119 T HN 0.412 nan 8.240 nan 0.000 0.517 120 H N -0.283 118.747 119.070 -0.068 0.000 2.528 120 H HA 0.400 4.953 4.556 -0.006 0.000 0.282 120 H C 1.509 176.756 175.328 -0.136 0.000 1.097 120 H CA 0.023 56.011 56.048 -0.101 0.000 1.121 120 H CB 0.539 30.207 29.762 -0.158 0.000 1.590 120 H HN 0.287 nan 8.280 nan 0.000 0.553 121 T N -0.790 113.690 114.554 -0.124 0.000 3.046 121 T HA 0.175 4.521 4.350 -0.006 0.000 0.242 121 T C 0.085 174.547 174.700 -0.397 0.000 1.018 121 T CA 0.466 62.335 62.100 -0.385 0.000 1.131 121 T CB 0.308 68.729 68.868 -0.744 0.000 0.904 121 T HN 0.031 nan 8.240 nan 0.000 0.459 122 F N 0.672 120.632 119.950 0.018 0.000 2.508 122 F HA 0.660 5.184 4.527 -0.006 0.000 0.325 122 F C 1.076 176.887 175.800 0.017 0.000 1.090 122 F CA -1.262 56.753 58.000 0.024 0.000 0.945 122 F CB 1.490 40.512 39.000 0.038 0.000 1.156 122 F HN 0.080 nan 8.300 nan 0.000 0.463 123 G N 1.061 110.001 108.800 0.234 0.000 2.630 123 G HA2 0.301 4.257 3.960 -0.006 0.000 0.223 123 G HA3 0.301 4.257 3.960 -0.006 0.000 0.223 123 G C 0.129 175.129 174.900 0.168 0.000 1.434 123 G CA -0.453 44.746 45.100 0.165 0.000 1.057 123 G HN 0.430 nan 8.290 nan 0.000 0.570 124 K N 0.289 120.791 120.400 0.170 0.000 2.564 124 K HA 0.213 4.530 4.320 -0.006 0.000 0.205 124 K C 0.916 177.592 176.600 0.125 0.000 1.053 124 K CA -0.224 56.173 56.287 0.184 0.000 1.072 124 K CB 0.489 33.200 32.500 0.352 0.000 0.822 124 K HN 0.472 nan 8.250 nan 0.000 0.497 125 S N 0.088 115.845 115.700 0.095 0.000 2.600 125 S HA 0.086 4.552 4.470 -0.006 0.000 0.265 125 S C 1.449 176.048 174.600 -0.002 0.000 1.325 125 S CA -0.576 57.655 58.200 0.052 0.000 1.002 125 S CB 0.919 64.154 63.200 0.058 0.000 0.921 125 S HN 0.150 nan 8.310 nan 0.000 0.554 126 L N 1.305 122.505 121.223 -0.038 0.000 2.013 126 L HA -0.078 4.258 4.340 -0.006 0.000 0.212 126 L C 2.783 179.554 176.870 -0.165 0.000 1.073 126 L CA 2.199 56.970 54.840 -0.114 0.000 0.753 126 L CB -0.940 41.030 42.059 -0.148 0.000 0.890 126 L HN 0.941 nan 8.230 nan 0.000 0.432 127 R N -0.819 119.614 120.500 -0.112 0.000 2.096 127 R HA -0.161 4.176 4.340 -0.006 0.000 0.235 127 R C 1.908 178.173 176.300 -0.058 0.000 1.127 127 R CA 1.626 57.673 56.100 -0.089 0.000 0.968 127 R CB -0.313 29.980 30.300 -0.012 0.000 0.861 127 R HN 0.460 nan 8.270 nan 0.000 0.440 128 D N 0.765 121.155 120.400 -0.017 0.000 2.092 128 D HA -0.181 4.456 4.640 -0.006 0.000 0.193 128 D C 2.017 178.169 176.300 -0.247 0.000 0.994 128 D CA 1.328 55.318 54.000 -0.018 0.000 0.828 128 D CB -0.223 40.633 40.800 0.093 0.000 0.963 128 D HN 0.276 nan 8.370 nan 0.000 0.450 129 L N 0.608 121.722 121.223 -0.182 0.000 2.046 129 L HA -0.153 4.184 4.340 -0.006 0.000 0.208 129 L C 2.468 179.193 176.870 -0.241 0.000 1.077 129 L CA 0.493 55.200 54.840 -0.223 0.000 0.747 129 L CB -0.364 41.609 42.059 -0.143 0.000 0.896 129 L HN 0.045 nan 8.230 nan 0.000 0.432 130 I N 0.204 120.646 120.570 -0.213 0.000 2.151 130 I HA -0.299 3.867 4.170 -0.006 0.000 0.243 130 I C 2.747 178.771 176.117 -0.155 0.000 1.080 130 I CA 1.631 62.821 61.300 -0.182 0.000 1.339 130 I CB -1.162 36.709 38.000 -0.214 0.000 1.039 130 I HN 0.289 nan 8.210 nan 0.000 0.409 131 R N -0.005 120.391 120.500 -0.173 0.000 2.070 131 R HA -0.140 4.197 4.340 -0.006 0.000 0.233 131 R C 2.386 178.533 176.300 -0.254 0.000 1.137 131 R CA 1.438 57.453 56.100 -0.142 0.000 0.945 131 R CB -0.771 29.511 30.300 -0.029 0.000 0.845 131 R HN 0.248 nan 8.270 nan 0.000 0.430 132 V N 1.315 120.864 119.914 -0.608 0.000 2.490 132 V HA -0.246 3.871 4.120 -0.006 0.000 0.250 132 V C 1.984 177.968 176.094 -0.184 0.000 1.061 132 V CA 1.725 63.719 62.300 -0.509 0.000 1.064 132 V CB -0.292 31.076 31.823 -0.758 0.000 0.670 132 V HN 0.282 nan 8.190 nan 0.000 0.461 133 R N 0.092 120.463 120.500 -0.215 0.000 2.189 133 R HA 0.056 4.393 4.340 -0.006 0.000 0.218 133 R C 1.873 178.133 176.300 -0.068 0.000 1.074 133 R CA 1.711 57.716 56.100 -0.158 0.000 0.991 133 R CB -0.269 29.927 30.300 -0.174 0.000 0.883 133 R HN 0.790 nan 8.270 nan 0.000 0.457 134 I N -3.846 116.698 120.570 -0.044 0.000 3.904 134 I HA 0.414 4.581 4.170 -0.006 0.000 0.333 134 I C 0.624 176.767 176.117 0.043 0.000 1.361 134 I CA 0.171 61.473 61.300 0.005 0.000 1.116 134 I CB 0.697 38.702 38.000 0.010 0.000 1.028 134 I HN 0.103 nan 8.210 nan 0.000 0.398 135 G N 2.174 111.011 108.800 0.061 0.000 2.176 135 G HA2 -0.339 3.618 3.960 -0.006 0.000 0.252 135 G HA3 -0.339 3.618 3.960 -0.006 0.000 0.252 135 G C 0.144 175.128 174.900 0.140 0.000 1.024 135 G CA 0.497 45.669 45.100 0.120 0.000 0.755 135 G HN 0.730 nan 8.290 nan 0.000 0.507 136 Q N 0.238 120.116 119.800 0.130 0.000 2.441 136 Q HA 0.497 4.834 4.340 -0.006 0.000 0.234 136 Q C -0.478 175.690 176.000 0.281 0.000 1.078 136 Q CA -0.487 55.413 55.803 0.162 0.000 0.907 136 Q CB 0.737 29.544 28.738 0.115 0.000 1.269 136 Q HN 0.275 nan 8.270 nan 0.000 0.502 137 V N 5.677 125.741 119.914 0.250 0.000 2.266 137 V HA 0.133 4.250 4.120 -0.006 0.000 0.271 137 V C 0.901 177.054 176.094 0.097 0.000 1.032 137 V CA -0.542 61.902 62.300 0.240 0.000 0.806 137 V CB 0.943 32.887 31.823 0.201 0.000 1.052 137 V HN 0.760 nan 8.190 nan 0.000 0.449 138 K N 2.735 123.173 120.400 0.064 0.000 1.991 138 K HA 0.054 4.370 4.320 -0.006 0.000 0.207 138 K C 0.339 176.928 176.600 -0.019 0.000 1.045 138 K CA 1.018 57.322 56.287 0.029 0.000 0.937 138 K CB 0.246 32.763 32.500 0.029 0.000 0.720 138 K HN 0.558 nan 8.250 nan 0.000 0.438 139 N N 0.041 118.697 118.700 -0.073 0.000 2.480 139 N HA 0.245 4.982 4.740 -0.006 0.000 0.289 139 N C -1.522 173.893 175.510 -0.158 0.000 1.073 139 N CA -0.207 52.785 53.050 -0.096 0.000 0.885 139 N CB 2.034 40.473 38.487 -0.081 0.000 1.421 139 N HN 0.172 nan 8.380 nan 0.000 0.503 140 A N 2.915 125.642 122.820 -0.156 0.000 2.269 140 A HA 0.769 5.085 4.320 -0.006 0.000 0.319 140 A C -2.288 175.189 177.584 -0.178 0.000 1.110 140 A CA -1.316 50.611 52.037 -0.182 0.000 0.847 140 A CB 0.322 19.227 19.000 -0.159 0.000 1.161 140 A HN 0.347 nan 8.150 nan 0.000 0.497 141 P HA 0.150 nan 4.420 nan 0.000 0.272 141 P C -0.447 176.693 177.300 -0.267 0.000 1.223 141 P CA -0.142 62.834 63.100 -0.207 0.000 0.784 141 P CB 0.703 32.303 31.700 -0.167 0.000 0.923 142 D N 0.150 120.304 120.400 -0.411 0.000 2.277 142 D HA 0.041 4.677 4.640 -0.006 0.000 0.208 142 D C 0.511 176.595 176.300 -0.362 0.000 0.962 142 D CA 1.254 54.936 54.000 -0.529 0.000 0.865 142 D CB 0.240 40.330 40.800 -1.184 0.000 0.939 142 D HN 0.163 nan 8.370 nan 0.000 0.510 143 L N 0.097 121.152 121.223 -0.280 0.000 2.506 143 L HA 0.342 4.679 4.340 -0.006 0.000 0.257 143 L C -1.924 174.843 176.870 -0.172 0.000 0.964 143 L CA -0.704 54.063 54.840 -0.122 0.000 0.836 143 L CB 2.267 44.390 42.059 0.106 0.000 1.384 143 L HN -0.341 nan 8.230 nan 0.000 0.410 144 I N 4.225 124.651 120.570 -0.240 0.000 2.339 144 I HA 0.540 4.706 4.170 -0.006 0.000 0.290 144 I C -0.531 175.424 176.117 -0.269 0.000 0.994 144 I CA -0.418 60.673 61.300 -0.349 0.000 1.191 144 I CB 1.769 39.375 38.000 -0.656 0.000 1.343 144 I HN 0.223 nan 8.210 nan 0.000 0.458 145 V N 7.436 127.200 119.914 -0.249 0.000 2.435 145 V HA 0.431 4.548 4.120 -0.006 0.000 0.290 145 V C -0.148 175.813 176.094 -0.221 0.000 1.030 145 V CA -0.635 61.479 62.300 -0.309 0.000 0.881 145 V CB 1.625 33.179 31.823 -0.447 0.000 0.983 145 V HN 0.401 nan 8.190 nan 0.000 0.445 146 L N 7.754 128.868 121.223 -0.183 0.000 2.371 146 L HA 0.411 4.748 4.340 -0.006 0.000 0.262 146 L C -2.201 174.665 176.870 -0.007 0.000 1.054 146 L CA -1.334 53.489 54.840 -0.027 0.000 0.924 146 L CB 1.219 43.328 42.059 0.084 0.000 1.295 146 L HN 0.448 nan 8.230 nan 0.000 0.441 147 P HA 0.041 nan 4.420 nan 0.000 0.272 147 P C -0.131 177.307 177.300 0.231 0.000 1.230 147 P CA 0.084 63.284 63.100 0.167 0.000 0.788 147 P CB 0.872 32.686 31.700 0.189 0.000 0.949 148 H N -1.477 117.679 119.070 0.142 0.000 2.827 148 H HA 0.186 4.739 4.556 -0.006 0.000 0.269 148 H C 0.599 175.964 175.328 0.061 0.000 1.031 148 H CA -0.244 55.849 56.048 0.076 0.000 1.202 148 H CB 0.694 30.488 29.762 0.053 0.000 1.511 148 H HN 0.524 nan 8.280 nan 0.000 0.517 149 S N -1.721 114.090 115.700 0.185 0.000 2.615 149 S HA 0.014 4.481 4.470 -0.006 0.000 0.269 149 S C 0.278 174.954 174.600 0.126 0.000 1.161 149 S CA -0.847 57.437 58.200 0.139 0.000 0.817 149 S CB 1.954 65.224 63.200 0.117 0.000 1.131 149 S HN 0.283 nan 8.310 nan 0.000 0.467 150 H N 1.042 120.141 119.070 0.050 0.000 2.319 150 H HA -0.076 4.476 4.556 -0.006 0.000 0.297 150 H C 1.461 176.805 175.328 0.028 0.000 1.097 150 H CA 2.846 58.919 56.048 0.041 0.000 1.285 150 H CB -0.182 29.602 29.762 0.037 0.000 1.368 150 H HN 0.731 nan 8.280 nan 0.000 0.495 151 E N 0.484 120.699 120.200 0.025 0.000 2.118 151 E HA -0.154 4.193 4.350 -0.006 0.000 0.195 151 E C 2.244 178.768 176.600 -0.126 0.000 0.992 151 E CA 1.529 57.893 56.400 -0.061 0.000 0.804 151 E CB -0.090 29.615 29.700 0.009 0.000 0.741 151 E HN 0.681 nan 8.360 nan 0.000 0.458 152 E N -0.011 120.141 120.200 -0.080 0.000 2.072 152 E HA -0.130 4.216 4.350 -0.006 0.000 0.191 152 E C 2.133 178.754 176.600 0.035 0.000 0.985 152 E CA 1.138 57.482 56.400 -0.094 0.000 0.801 152 E CB -0.030 29.657 29.700 -0.023 0.000 0.750 152 E HN 0.076 nan 8.360 nan 0.000 0.452 153 V N 1.839 121.765 119.914 0.019 0.000 2.282 153 V HA -0.300 3.816 4.120 -0.006 0.000 0.249 153 V C 2.135 178.192 176.094 -0.060 0.000 1.057 153 V CA 1.985 64.288 62.300 0.005 0.000 1.032 153 V CB -0.547 31.256 31.823 -0.034 0.000 0.645 153 V HN 0.261 nan 8.190 nan 0.000 0.447 154 E N -0.243 119.842 120.200 -0.191 0.000 2.097 154 E HA -0.322 4.024 4.350 -0.006 0.000 0.196 154 E C 2.386 178.923 176.600 -0.104 0.000 1.000 154 E CA 1.739 58.034 56.400 -0.174 0.000 0.804 154 E CB -0.210 29.352 29.700 -0.230 0.000 0.740 154 E HN 0.422 nan 8.360 nan 0.000 0.454 155 R N 0.927 121.351 120.500 -0.126 0.000 2.081 155 R HA -0.149 4.187 4.340 -0.006 0.000 0.235 155 R C 2.254 178.546 176.300 -0.014 0.000 1.131 155 R CA 1.000 56.999 56.100 -0.168 0.000 0.960 155 R CB -0.480 29.610 30.300 -0.349 0.000 0.856 155 R HN 0.173 nan 8.270 nan 0.000 0.436 156 L N -0.217 121.077 121.223 0.118 0.000 2.056 156 L HA -0.022 4.315 4.340 -0.006 0.000 0.207 156 L C 1.883 178.854 176.870 0.169 0.000 1.078 156 L CA 1.524 56.496 54.840 0.220 0.000 0.749 156 L CB -0.384 41.822 42.059 0.245 0.000 0.901 156 L HN 0.084 nan 8.230 nan 0.000 0.433 157 V N -0.360 119.614 119.914 0.101 0.000 2.358 157 V HA -0.272 3.844 4.120 -0.006 0.000 0.246 157 V C 2.570 178.734 176.094 0.116 0.000 1.047 157 V CA 1.844 64.201 62.300 0.095 0.000 1.035 157 V CB -0.635 31.213 31.823 0.042 0.000 0.658 157 V HN 0.534 nan 8.190 nan 0.000 0.452 158 Q N -0.319 119.526 119.800 0.074 0.000 2.061 158 Q HA -0.213 4.124 4.340 -0.006 0.000 0.204 158 Q C 2.312 178.414 176.000 0.169 0.000 0.984 158 Q CA 1.827 57.681 55.803 0.085 0.000 0.846 158 Q CB -0.306 28.437 28.738 0.008 0.000 0.902 158 Q HN 0.527 nan 8.270 nan 0.000 0.421 159 L N -0.033 121.308 121.223 0.198 0.000 2.046 159 L HA -0.205 4.131 4.340 -0.006 0.000 0.208 159 L C 2.506 179.664 176.870 0.480 0.000 1.077 159 L CA 0.976 56.033 54.840 0.361 0.000 0.747 159 L CB -0.585 41.664 42.059 0.318 0.000 0.896 159 L HN 0.245 nan 8.230 nan 0.000 0.432 160 A N -0.585 122.463 122.820 0.379 0.000 1.908 160 A HA -0.322 3.995 4.320 -0.006 0.000 0.218 160 A C 2.106 179.770 177.584 0.133 0.000 1.181 160 A CA 2.121 54.273 52.037 0.193 0.000 0.627 160 A CB -0.887 18.209 19.000 0.159 0.000 0.818 160 A HN 0.546 nan 8.150 nan 0.000 0.445 161 H N -0.223 118.897 119.070 0.082 0.000 2.321 161 H HA -0.109 4.444 4.556 -0.006 0.000 0.300 161 H C 2.072 177.413 175.328 0.021 0.000 1.087 161 H CA 2.227 58.299 56.048 0.041 0.000 1.319 161 H CB -0.118 29.660 29.762 0.026 0.000 1.379 161 H HN 0.471 nan 8.280 nan 0.000 0.501 162 K N -0.641 119.768 120.400 0.016 0.000 2.032 162 K HA -0.203 4.114 4.320 -0.006 0.000 0.209 162 K C 1.219 177.654 176.600 -0.274 0.000 1.048 162 K CA 1.876 58.071 56.287 -0.154 0.000 0.927 162 K CB -0.206 32.217 32.500 -0.128 0.000 0.712 162 K HN 0.393 nan 8.250 nan 0.000 0.441 163 Y N 0.354 120.633 120.300 -0.036 0.000 2.466 163 Y HA 0.086 4.633 4.550 -0.006 0.000 0.272 163 Y C 0.250 176.148 175.900 -0.003 0.000 1.169 163 Y CA 0.050 58.128 58.100 -0.035 0.000 1.285 163 Y CB 0.190 38.523 38.460 -0.213 0.000 1.078 163 Y HN 0.230 nan 8.280 nan 0.000 0.523 164 N N 0.567 119.275 118.700 0.014 0.000 2.708 164 N HA -0.173 4.564 4.740 -0.006 0.000 0.255 164 N C -1.613 173.908 175.510 0.019 0.000 1.046 164 N CA 0.360 53.405 53.050 -0.007 0.000 0.715 164 N CB -1.269 37.212 38.487 -0.010 0.000 0.895 164 N HN 0.015 nan 8.380 nan 0.000 0.545 165 V N 1.358 121.236 119.914 -0.059 0.000 2.398 165 V HA 0.388 4.504 4.120 -0.006 0.000 0.286 165 V C 0.804 176.889 176.094 -0.016 0.000 1.026 165 V CA -0.937 61.302 62.300 -0.102 0.000 0.868 165 V CB 1.872 33.373 31.823 -0.537 0.000 0.982 165 V HN 0.124 nan 8.190 nan 0.000 0.443 166 V N 6.906 126.832 119.914 0.021 0.000 2.655 166 V HA 0.203 4.319 4.120 -0.006 0.000 0.300 166 V C 0.131 176.243 176.094 0.030 0.000 1.044 166 V CA 0.306 62.619 62.300 0.023 0.000 1.095 166 V CB 0.794 32.622 31.823 0.009 0.000 0.952 166 V HN 0.767 nan 8.190 nan 0.000 0.485 167 I N 3.278 123.870 120.570 0.038 0.000 2.498 167 I HA 0.698 4.864 4.170 -0.006 0.000 0.290 167 I C -0.852 175.285 176.117 0.032 0.000 1.032 167 I CA -0.686 60.640 61.300 0.043 0.000 1.073 167 I CB 1.980 40.017 38.000 0.063 0.000 1.251 167 I HN 0.347 nan 8.210 nan 0.000 0.426 168 I N 6.881 127.464 120.570 0.022 0.000 2.439 168 I HA 0.419 4.586 4.170 -0.006 0.000 0.283 168 I C -2.420 173.713 176.117 0.026 0.000 1.023 168 I CA -1.929 59.384 61.300 0.022 0.000 1.100 168 I CB 2.094 40.100 38.000 0.010 0.000 1.238 168 I HN 0.398 nan 8.210 nan 0.000 0.445 169 P HA 0.272 nan 4.420 nan 0.000 0.278 169 P C -1.044 176.275 177.300 0.032 0.000 1.238 169 P CA -0.517 62.600 63.100 0.030 0.000 0.794 169 P CB 1.434 33.149 31.700 0.025 0.000 0.955 170 M N 1.682 121.306 119.600 0.039 0.000 2.326 170 M HA 0.651 5.127 4.480 -0.006 0.000 0.292 170 M C -0.275 176.037 176.300 0.019 0.000 1.081 170 M CA -0.239 55.083 55.300 0.037 0.000 0.919 170 M CB 2.155 34.796 32.600 0.069 0.000 1.634 170 M HN 0.387 nan 8.290 nan 0.000 0.451 171 G N 1.810 110.606 108.800 -0.006 0.000 3.223 171 G HA2 0.394 4.351 3.960 -0.006 0.000 0.198 171 G HA3 0.394 4.351 3.960 -0.006 0.000 0.198 171 G C 0.649 175.530 174.900 -0.032 0.000 1.980 171 G CA 0.132 45.208 45.100 -0.039 0.000 0.828 171 G HN 0.924 nan 8.290 nan 0.000 0.680 172 G N -0.402 108.379 108.800 -0.033 0.000 2.712 172 G HA2 0.347 4.304 3.960 -0.006 0.000 0.212 172 G HA3 0.347 4.304 3.960 -0.006 0.000 0.212 172 G C 1.326 176.218 174.900 -0.013 0.000 1.142 172 G CA 0.904 45.992 45.100 -0.020 0.000 0.789 172 G HN 1.815 nan 8.290 nan 0.000 0.535 173 G N 0.403 109.210 108.800 0.011 0.000 2.258 173 G HA2 -0.293 3.663 3.960 -0.006 0.000 0.274 173 G HA3 -0.293 3.663 3.960 -0.006 0.000 0.274 173 G C 1.337 176.291 174.900 0.089 0.000 1.021 173 G CA 1.333 46.452 45.100 0.031 0.000 0.798 173 G HN 1.335 nan 8.290 nan 0.000 0.507 174 S N -0.714 115.071 115.700 0.142 0.000 2.562 174 S HA 0.066 4.532 4.470 -0.006 0.000 0.221 174 S C 1.013 175.772 174.600 0.265 0.000 0.975 174 S CA 0.540 58.904 58.200 0.273 0.000 0.918 174 S CB -0.128 63.309 63.200 0.395 0.000 0.772 174 S HN 1.262 nan 8.310 nan 0.000 0.531 175 N N 1.870 120.686 118.700 0.193 0.000 2.374 175 N HA 0.102 4.839 4.740 -0.006 0.000 0.241 175 N C 0.545 176.148 175.510 0.155 0.000 1.262 175 N CA 0.120 53.272 53.050 0.170 0.000 0.880 175 N CB 0.098 38.665 38.487 0.133 0.000 1.105 175 N HN 0.522 nan 8.380 nan 0.000 0.438 176 I N -1.571 119.082 120.570 0.138 0.000 3.856 176 I HA 0.218 4.385 4.170 -0.006 0.000 0.330 176 I C 0.181 176.354 176.117 0.094 0.000 1.546 176 I CA -0.598 60.771 61.300 0.115 0.000 1.132 176 I CB 0.340 38.404 38.000 0.106 0.000 1.157 176 I HN 0.477 nan 8.210 nan 0.000 0.440 177 V N -2.034 117.935 119.914 0.092 0.000 3.276 177 V HA 0.644 4.761 4.120 -0.006 0.000 0.319 177 V C 1.202 177.337 176.094 0.069 0.000 1.427 177 V CA 0.261 62.606 62.300 0.076 0.000 1.102 177 V CB -0.464 31.402 31.823 0.071 0.000 1.020 177 V HN 0.554 nan 8.190 nan 0.000 0.456 178 G N 0.585 109.431 108.800 0.077 0.000 2.176 178 G HA2 -0.213 3.744 3.960 -0.006 0.000 0.252 178 G HA3 -0.213 3.744 3.960 -0.006 0.000 0.252 178 G C 0.960 175.892 174.900 0.053 0.000 1.024 178 G CA 0.512 45.653 45.100 0.068 0.000 0.755 178 G HN 1.500 nan 8.290 nan 0.000 0.507 179 A N -0.136 122.720 122.820 0.059 0.000 2.014 179 A HA 0.306 4.623 4.320 -0.006 0.000 0.218 179 A C 2.229 179.837 177.584 0.040 0.000 1.163 179 A CA 1.780 53.848 52.037 0.051 0.000 0.652 179 A CB -0.260 18.776 19.000 0.061 0.000 0.808 179 A HN 1.574 nan 8.150 nan 0.000 0.449 180 I N -2.872 117.720 120.570 0.036 0.000 3.883 180 I HA 0.256 4.423 4.170 -0.006 0.000 0.326 180 I C 0.532 176.642 176.117 -0.012 0.000 1.283 180 I CA -0.162 61.149 61.300 0.018 0.000 1.161 180 I CB -0.070 37.942 38.000 0.021 0.000 1.012 180 I HN 0.180 nan 8.210 nan 0.000 0.421 181 E N 3.580 123.771 120.200 -0.015 0.000 2.366 181 E HA 0.205 4.552 4.350 -0.006 0.000 0.266 181 E C -2.176 174.390 176.600 -0.056 0.000 1.015 181 E CA -1.897 54.468 56.400 -0.058 0.000 0.906 181 E CB 0.489 30.170 29.700 -0.032 0.000 0.979 181 E HN 0.188 nan 8.360 nan 0.000 0.443 182 P HA -0.028 nan 4.420 nan 0.000 0.268 182 P C -0.509 176.756 177.300 -0.058 0.000 1.204 182 P CA 0.009 63.063 63.100 -0.075 0.000 0.768 182 P CB 0.982 32.616 31.700 -0.110 0.000 0.842 183 V N 1.931 121.823 119.914 -0.037 0.000 3.329 183 V HA 0.088 4.204 4.120 -0.006 0.000 0.317 183 V C 0.173 176.257 176.094 -0.017 0.000 1.495 183 V CA 0.367 62.655 62.300 -0.021 0.000 1.105 183 V CB 0.443 32.262 31.823 -0.006 0.000 0.985 183 V HN 0.428 nan 8.190 nan 0.000 0.475 184 S N 2.265 117.949 115.700 -0.026 0.000 2.139 184 S HA 0.145 4.612 4.470 -0.006 0.000 0.183 184 S C 1.222 175.804 174.600 -0.031 0.000 1.473 184 S CA -0.382 57.806 58.200 -0.020 0.000 1.263 184 S CB -0.082 63.109 63.200 -0.014 0.000 1.170 184 S HN 0.687 nan 8.310 nan 0.000 0.430 185 N N 1.301 119.983 118.700 -0.031 0.000 2.609 185 N HA -0.130 4.606 4.740 -0.006 0.000 0.190 185 N C 0.429 175.922 175.510 -0.028 0.000 1.157 185 N CA 0.653 53.682 53.050 -0.036 0.000 0.918 185 N CB 0.192 38.661 38.487 -0.030 0.000 0.978 185 N HN 0.435 nan 8.380 nan 0.000 0.448 186 E N 0.056 120.244 120.200 -0.021 0.000 2.250 186 E HA 0.157 4.503 4.350 -0.006 0.000 0.192 186 E C 0.328 176.917 176.600 -0.018 0.000 0.986 186 E CA 0.414 56.803 56.400 -0.019 0.000 0.849 186 E CB 0.241 29.932 29.700 -0.015 0.000 0.797 186 E HN 0.282 nan 8.360 nan 0.000 0.482 187 R N 0.024 120.518 120.500 -0.009 0.000 2.778 187 R HA 0.352 4.689 4.340 -0.006 0.000 0.277 187 R C -0.827 175.503 176.300 0.050 0.000 0.977 187 R CA -1.057 55.053 56.100 0.016 0.000 0.950 187 R CB 1.117 31.429 30.300 0.020 0.000 1.165 187 R HN 0.012 nan 8.270 nan 0.000 0.474 188 F N 1.851 121.769 119.950 -0.053 0.000 2.602 188 F HA -0.038 4.485 4.527 -0.006 0.000 0.385 188 F C 0.533 176.308 175.800 -0.042 0.000 1.063 188 F CA 1.038 59.029 58.000 -0.016 0.000 1.233 188 F CB 0.615 39.664 39.000 0.082 0.000 1.067 188 F HN 0.378 nan 8.300 nan 0.000 0.564 189 T N 4.566 118.947 114.554 -0.288 0.000 2.861 189 T HA 0.690 5.037 4.350 -0.006 0.000 0.287 189 T C -1.240 173.340 174.700 -0.199 0.000 1.003 189 T CA -0.814 61.197 62.100 -0.149 0.000 0.977 189 T CB 1.386 70.185 68.868 -0.116 0.000 0.996 189 T HN 0.373 nan 8.240 nan 0.000 0.448 190 V N 3.408 123.303 119.914 -0.031 0.000 2.448 190 V HA 0.609 4.726 4.120 -0.006 0.000 0.295 190 V C 0.371 176.447 176.094 -0.031 0.000 1.025 190 V CA -0.851 61.452 62.300 0.005 0.000 0.859 190 V CB 1.800 33.713 31.823 0.150 0.000 0.988 190 V HN 1.077 nan 8.190 nan 0.000 0.431 191 S N 5.923 121.577 115.700 -0.077 0.000 2.439 191 S HA 0.518 4.984 4.470 -0.006 0.000 0.282 191 S C -0.277 174.285 174.600 -0.064 0.000 1.170 191 S CA -0.553 57.615 58.200 -0.054 0.000 1.054 191 S CB -0.047 63.122 63.200 -0.053 0.000 0.956 191 S HN 0.523 nan 8.310 nan 0.000 0.490 192 I N 4.760 125.321 120.570 -0.015 0.000 2.281 192 I HA 0.190 4.356 4.170 -0.006 0.000 0.293 192 I C 0.215 176.347 176.117 0.026 0.000 1.085 192 I CA -0.479 60.812 61.300 -0.015 0.000 1.257 192 I CB 0.511 38.513 38.000 0.003 0.000 1.430 192 I HN 0.528 nan 8.210 nan 0.000 0.489 193 D N 7.562 127.981 120.400 0.032 0.000 2.336 193 D HA 0.129 4.765 4.640 -0.006 0.000 0.249 193 D C 0.759 177.109 176.300 0.084 0.000 1.213 193 D CA -0.258 53.809 54.000 0.112 0.000 0.870 193 D CB 1.125 42.044 40.800 0.198 0.000 1.076 193 D HN 0.365 nan 8.370 nan 0.000 0.483 194 M N 3.272 122.910 119.600 0.063 0.000 2.618 194 M HA 0.053 4.529 4.480 -0.006 0.000 0.240 194 M C 1.487 177.817 176.300 0.051 0.000 1.123 194 M CA 0.321 55.649 55.300 0.047 0.000 1.060 194 M CB -0.326 32.281 32.600 0.011 0.000 1.535 194 M HN 0.328 nan 8.290 nan 0.000 0.507 195 R N -0.071 120.472 120.500 0.071 0.000 2.280 195 R HA 0.018 4.354 4.340 -0.006 0.000 0.207 195 R C 1.806 178.155 176.300 0.082 0.000 1.043 195 R CA 0.494 56.628 56.100 0.057 0.000 1.006 195 R CB 0.023 30.362 30.300 0.064 0.000 0.885 195 R HN 0.391 nan 8.270 nan 0.000 0.467 196 R N -0.051 120.525 120.500 0.127 0.000 2.276 196 R HA 0.088 4.425 4.340 -0.006 0.000 0.203 196 R C 0.443 176.784 176.300 0.069 0.000 1.017 196 R CA 0.522 56.696 56.100 0.122 0.000 1.010 196 R CB 0.116 30.535 30.300 0.199 0.000 0.900 196 R HN 0.107 nan 8.270 nan 0.000 0.469 197 M N 2.021 121.662 119.600 0.068 0.000 2.923 197 M HA 0.093 4.569 4.480 -0.006 0.000 0.311 197 M C -0.096 176.203 176.300 -0.001 0.000 1.376 197 M CA 0.237 55.562 55.300 0.041 0.000 1.468 197 M CB 0.175 32.809 32.600 0.058 0.000 1.151 197 M HN 0.188 nan 8.290 nan 0.000 0.517 198 N N 0.494 119.186 118.700 -0.012 0.000 2.377 198 N HA 0.202 4.939 4.740 -0.006 0.000 0.259 198 N C -0.996 174.490 175.510 -0.039 0.000 1.332 198 N CA -0.692 52.336 53.050 -0.036 0.000 0.877 198 N CB 0.799 39.269 38.487 -0.028 0.000 1.299 198 N HN 0.313 nan 8.380 nan 0.000 0.501 199 K N 0.717 121.096 120.400 -0.035 0.000 2.207 199 K HA 0.376 4.693 4.320 -0.006 0.000 0.255 199 K C -0.611 175.958 176.600 -0.053 0.000 0.941 199 K CA -0.886 55.382 56.287 -0.033 0.000 0.825 199 K CB 3.110 35.599 32.500 -0.018 0.000 1.119 199 K HN -0.126 nan 8.250 nan 0.000 0.430 200 V N 5.054 124.938 119.914 -0.051 0.000 2.439 200 V HA 0.001 4.117 4.120 -0.006 0.000 0.271 200 V C 1.373 177.429 176.094 -0.064 0.000 1.040 200 V CA 0.141 62.394 62.300 -0.079 0.000 1.002 200 V CB 0.218 32.010 31.823 -0.052 0.000 1.000 200 V HN 0.734 nan 8.190 nan 0.000 0.477 201 L N 5.165 126.310 121.223 -0.129 0.000 2.095 201 L HA 0.166 4.503 4.340 -0.006 0.000 0.204 201 L C 0.697 177.625 176.870 0.097 0.000 1.080 201 L CA 1.024 55.835 54.840 -0.047 0.000 0.759 201 L CB 0.015 42.020 42.059 -0.089 0.000 0.914 201 L HN 0.745 nan 8.230 nan 0.000 0.439 202 W N -2.646 118.657 121.300 0.006 0.000 3.059 202 W HA 0.605 5.261 4.660 -0.007 0.000 0.329 202 W C -2.012 174.510 176.519 0.005 0.000 1.246 202 W CA -0.905 56.442 57.345 0.004 0.000 1.190 202 W CB 1.131 30.592 29.460 0.002 0.000 1.423 202 W HN -0.543 nan 8.180 nan 0.000 0.571 203 V N 1.922 122.086 119.914 0.416 0.000 2.487 203 V HA 0.202 4.319 4.120 -0.006 0.000 0.298 203 V C -0.756 175.561 176.094 0.371 0.000 1.028 203 V CA -0.214 62.281 62.300 0.325 0.000 0.860 203 V CB 1.629 33.533 31.823 0.136 0.000 0.991 203 V HN 0.491 nan 8.190 nan 0.000 0.427 204 D N 3.795 124.439 120.400 0.406 0.000 2.427 204 D HA 0.317 4.954 4.640 -0.006 0.000 0.226 204 D C 0.883 177.266 176.300 0.139 0.000 1.076 204 D CA -0.380 53.750 54.000 0.217 0.000 0.849 204 D CB 1.279 42.202 40.800 0.205 0.000 1.052 204 D HN 0.415 nan 8.370 nan 0.000 0.515 205 R N 2.322 122.873 120.500 0.085 0.000 2.240 205 R HA 0.109 4.446 4.340 -0.006 0.000 0.203 205 R C 1.853 178.183 176.300 0.050 0.000 1.011 205 R CA 0.373 56.511 56.100 0.062 0.000 1.007 205 R CB 0.599 30.925 30.300 0.043 0.000 0.911 205 R HN 0.349 nan 8.270 nan 0.000 0.468 206 R N 0.264 120.789 120.500 0.041 0.000 2.062 206 R HA -0.039 4.298 4.340 -0.006 0.000 0.229 206 R C 1.605 177.934 176.300 0.047 0.000 1.128 206 R CA 0.856 56.977 56.100 0.034 0.000 0.960 206 R CB 0.030 30.340 30.300 0.016 0.000 0.855 206 R HN 0.112 nan 8.270 nan 0.000 0.432 207 E N 0.190 120.427 120.200 0.062 0.000 2.358 207 E HA 0.014 4.361 4.350 -0.006 0.000 0.195 207 E C 0.322 176.978 176.600 0.095 0.000 1.010 207 E CA 0.146 56.593 56.400 0.078 0.000 0.856 207 E CB 0.232 29.989 29.700 0.096 0.000 0.795 207 E HN 0.177 nan 8.360 nan 0.000 0.504 208 M N 1.124 120.783 119.600 0.098 0.000 2.399 208 M HA -0.147 4.330 4.480 -0.006 0.000 0.191 208 M C -0.304 176.059 176.300 0.105 0.000 0.732 208 M CA 0.925 56.281 55.300 0.094 0.000 0.512 208 M CB -2.864 29.788 32.600 0.087 0.000 1.191 208 M HN 0.135 nan 8.290 nan 0.000 0.894 209 T N -1.851 112.790 114.554 0.145 0.000 2.896 209 T HA 0.955 5.302 4.350 -0.006 0.000 0.297 209 T C -0.465 174.313 174.700 0.131 0.000 1.108 209 T CA -0.284 61.903 62.100 0.144 0.000 1.004 209 T CB 2.866 71.863 68.868 0.215 0.000 1.159 209 T HN 0.942 nan 8.240 nan 0.000 0.499 210 A N 0.356 123.129 122.820 -0.078 0.000 2.488 210 A HA 0.696 5.013 4.320 -0.006 0.000 0.298 210 A C -0.498 176.698 177.584 -0.646 0.000 1.044 210 A CA -0.868 50.983 52.037 -0.310 0.000 0.693 210 A CB 1.307 20.220 19.000 -0.145 0.000 1.272 210 A HN 1.251 nan 8.150 nan 0.000 0.402 211 C N 3.610 122.143 119.300 -1.277 0.000 2.285 211 C HA 0.786 5.243 4.460 -0.006 0.000 0.335 211 C C -0.461 174.182 174.990 -0.580 0.000 1.267 211 C CA -0.309 58.060 59.018 -1.083 0.000 1.762 211 C CB -1.904 24.800 27.740 -1.728 0.000 2.365 211 C HN 0.550 nan 8.230 nan 0.000 0.527 212 I N 5.893 126.268 120.570 -0.325 0.000 2.533 212 I HA 0.296 4.462 4.170 -0.006 0.000 0.290 212 I C -0.263 175.774 176.117 -0.134 0.000 1.056 212 I CA -0.408 60.774 61.300 -0.197 0.000 1.057 212 I CB 1.788 39.702 38.000 -0.145 0.000 1.240 212 I HN 0.560 nan 8.210 nan 0.000 0.423 213 Q N 3.516 123.256 119.800 -0.099 0.000 2.289 213 Q HA 0.069 4.406 4.340 -0.006 0.000 0.273 213 Q C 1.145 177.097 176.000 -0.080 0.000 1.029 213 Q CA -0.194 55.573 55.803 -0.059 0.000 0.896 213 Q CB 1.746 30.467 28.738 -0.029 0.000 1.182 213 Q HN 0.745 nan 8.270 nan 0.000 0.385 214 V N 0.517 120.386 119.914 -0.076 0.000 3.461 214 V HA 0.082 4.198 4.120 -0.006 0.000 0.267 214 V C 1.339 177.342 176.094 -0.153 0.000 1.186 214 V CA 1.424 63.648 62.300 -0.128 0.000 1.154 214 V CB -0.302 31.446 31.823 -0.125 0.000 0.802 214 V HN 0.854 nan 8.190 nan 0.000 0.474 215 G N 0.312 109.053 108.800 -0.098 0.000 2.776 215 G HA2 0.046 4.003 3.960 -0.006 0.000 0.209 215 G HA3 0.046 4.003 3.960 -0.006 0.000 0.209 215 G C 0.675 175.498 174.900 -0.129 0.000 1.145 215 G CA 0.101 45.145 45.100 -0.094 0.000 0.791 215 G HN 0.578 nan 8.290 nan 0.000 0.530 216 I N 1.887 122.364 120.570 -0.156 0.000 2.710 216 I HA 0.059 4.226 4.170 -0.006 0.000 0.286 216 I C 0.528 176.485 176.117 -0.267 0.000 1.181 216 I CA -0.420 60.777 61.300 -0.172 0.000 1.430 216 I CB 0.604 38.513 38.000 -0.152 0.000 1.367 216 I HN -0.033 nan 8.210 nan 0.000 0.577 217 M N 6.212 125.671 119.600 -0.235 0.000 2.255 217 M HA 0.169 4.645 4.480 -0.006 0.000 0.336 217 M C 1.458 177.534 176.300 -0.373 0.000 1.135 217 M CA 0.078 55.191 55.300 -0.311 0.000 1.145 217 M CB 0.575 33.023 32.600 -0.253 0.000 1.473 217 M HN 0.816 nan 8.290 nan 0.000 0.462 218 G N 2.836 111.335 108.800 -0.501 0.000 2.599 218 G HA2 -0.207 3.750 3.960 -0.006 0.000 0.219 218 G HA3 -0.207 3.750 3.960 -0.006 0.000 0.219 218 G C -1.173 173.349 174.900 -0.630 0.000 1.193 218 G CA 0.936 45.641 45.100 -0.658 0.000 0.778 218 G HN 0.541 nan 8.290 nan 0.000 0.589 219 P HA -0.026 nan 4.420 nan 0.000 0.216 219 P C 1.560 178.825 177.300 -0.058 0.000 1.153 219 P CA 1.536 64.533 63.100 -0.172 0.000 0.848 219 P CB 0.040 31.618 31.700 -0.204 0.000 0.787 220 E N -0.047 120.078 120.200 -0.124 0.000 2.085 220 E HA -0.187 4.159 4.350 -0.006 0.000 0.194 220 E C 1.881 178.465 176.600 -0.027 0.000 0.994 220 E CA 1.000 57.360 56.400 -0.068 0.000 0.801 220 E CB -1.230 28.416 29.700 -0.090 0.000 0.743 220 E HN 0.112 nan 8.360 nan 0.000 0.453 221 L N 0.263 121.466 121.223 -0.033 0.000 2.017 221 L HA -0.183 4.154 4.340 -0.006 0.000 0.208 221 L C 1.993 178.918 176.870 0.093 0.000 1.073 221 L CA 1.745 56.599 54.840 0.022 0.000 0.745 221 L CB -0.214 41.869 42.059 0.041 0.000 0.894 221 L HN 0.117 nan 8.230 nan 0.000 0.432 222 E N -0.012 120.290 120.200 0.171 0.000 2.208 222 E HA -0.231 4.115 4.350 -0.006 0.000 0.193 222 E C 1.974 178.655 176.600 0.135 0.000 0.988 222 E CA 0.841 57.356 56.400 0.192 0.000 0.828 222 E CB -0.035 29.846 29.700 0.302 0.000 0.763 222 E HN 0.527 nan 8.360 nan 0.000 0.478 223 K N 1.039 121.495 120.400 0.094 0.000 2.025 223 K HA -0.143 4.173 4.320 -0.006 0.000 0.207 223 K C 2.126 178.777 176.600 0.084 0.000 1.049 223 K CA 1.191 57.517 56.287 0.065 0.000 0.933 223 K CB 0.109 32.625 32.500 0.027 0.000 0.714 223 K HN 0.041 nan 8.250 nan 0.000 0.438 224 Q N 0.471 120.304 119.800 0.056 0.000 2.084 224 Q HA -0.140 4.197 4.340 -0.006 0.000 0.202 224 Q C 2.284 178.316 176.000 0.052 0.000 0.978 224 Q CA 1.477 57.307 55.803 0.044 0.000 0.844 224 Q CB -0.106 28.641 28.738 0.016 0.000 0.898 224 Q HN 0.339 nan 8.270 nan 0.000 0.426 225 L N 0.015 121.270 121.223 0.053 0.000 2.042 225 L HA -0.234 4.102 4.340 -0.006 0.000 0.210 225 L C 2.665 179.566 176.870 0.051 0.000 1.076 225 L CA 1.228 56.089 54.840 0.035 0.000 0.749 225 L CB -0.786 41.281 42.059 0.013 0.000 0.893 225 L HN 0.421 nan 8.230 nan 0.000 0.432 226 H N 1.296 120.367 119.070 0.001 0.000 2.387 226 H HA -0.168 4.384 4.556 -0.006 0.000 0.299 226 H C 2.076 177.411 175.328 0.010 0.000 1.099 226 H CA 1.549 57.599 56.048 0.005 0.000 1.315 226 H CB 0.240 30.012 29.762 0.017 0.000 1.380 226 H HN 0.312 nan 8.280 nan 0.000 0.513 227 K N 0.182 120.655 120.400 0.122 0.000 2.211 227 K HA -0.149 4.168 4.320 -0.006 0.000 0.204 227 K C 1.556 178.160 176.600 0.006 0.000 1.047 227 K CA 1.241 57.569 56.287 0.069 0.000 0.935 227 K CB 0.022 32.562 32.500 0.065 0.000 0.728 227 K HN 0.509 nan 8.250 nan 0.000 0.452 228 Q N -0.604 119.191 119.800 -0.007 0.000 2.188 228 Q HA 0.123 4.460 4.340 -0.006 0.000 0.212 228 Q C 0.268 176.238 176.000 -0.050 0.000 0.846 228 Q CA 0.123 55.919 55.803 -0.013 0.000 0.989 228 Q CB 1.231 29.979 28.738 0.016 0.000 1.114 228 Q HN 0.460 nan 8.270 nan 0.000 0.488 229 G N 0.967 109.693 108.800 -0.122 0.000 2.160 229 G HA2 -0.268 3.688 3.960 -0.006 0.000 0.251 229 G HA3 -0.268 3.688 3.960 -0.006 0.000 0.251 229 G C 0.181 174.999 174.900 -0.136 0.000 1.008 229 G CA 0.520 45.517 45.100 -0.172 0.000 0.724 229 G HN 0.416 nan 8.290 nan 0.000 0.514 230 V N -4.194 115.646 119.914 -0.123 0.000 3.156 230 V HA 0.998 5.115 4.120 -0.006 0.000 0.311 230 V C -0.072 175.916 176.094 -0.176 0.000 1.208 230 V CA -0.069 62.148 62.300 -0.139 0.000 1.063 230 V CB 1.887 33.646 31.823 -0.106 0.000 1.098 230 V HN 1.410 nan 8.190 nan 0.000 0.452 231 S N -0.680 114.791 115.700 -0.382 0.000 2.550 231 S HA 0.629 5.095 4.470 -0.006 0.000 0.270 231 S C -0.250 174.014 174.600 -0.561 0.000 1.145 231 S CA 0.005 57.965 58.200 -0.402 0.000 0.852 231 S CB 1.832 64.819 63.200 -0.355 0.000 1.119 231 S HN 1.278 nan 8.310 nan 0.000 0.465 232 L N 4.089 125.185 121.223 -0.212 0.000 2.189 232 L HA 0.547 4.883 4.340 -0.006 0.000 0.199 232 L C 1.677 178.534 176.870 -0.022 0.000 1.074 232 L CA 2.343 57.141 54.840 -0.070 0.000 0.783 232 L CB -0.742 41.389 42.059 0.121 0.000 0.955 232 L HN 1.342 nan 8.230 nan 0.000 0.460 233 G N -1.308 107.494 108.800 0.004 0.000 2.141 233 G HA2 -0.333 3.624 3.960 -0.006 0.000 0.242 233 G HA3 -0.333 3.624 3.960 -0.006 0.000 0.242 233 G C 0.010 174.976 174.900 0.110 0.000 0.982 233 G CA 0.394 45.486 45.100 -0.014 0.000 0.662 233 G HN 0.648 nan 8.290 nan 0.000 0.527 234 H N 0.666 119.724 119.070 -0.018 0.000 2.604 234 H HA 0.590 5.142 4.556 -0.006 0.000 0.306 234 H C -0.758 174.405 175.328 -0.275 0.000 1.075 234 H CA -0.224 55.727 56.048 -0.162 0.000 1.357 234 H CB 1.378 30.974 29.762 -0.276 0.000 1.426 234 H HN 0.056 nan 8.280 nan 0.000 0.470 235 D N 7.296 127.339 120.400 -0.595 0.000 2.552 235 D HA 0.210 4.847 4.640 -0.006 0.000 0.285 235 D C -2.830 173.348 176.300 -0.203 0.000 1.206 235 D CA -2.033 51.761 54.000 -0.343 0.000 0.826 235 D CB 0.749 41.431 40.800 -0.195 0.000 1.179 235 D HN 0.352 nan 8.370 nan 0.000 0.508 236 P HA 0.152 nan 4.420 nan 0.000 0.273 236 P C 0.454 177.934 177.300 0.300 0.000 1.250 236 P CA -0.206 62.886 63.100 -0.012 0.000 0.793 236 P CB 1.075 32.721 31.700 -0.091 0.000 1.011 237 D N -0.572 120.026 120.400 0.330 0.000 2.264 237 D HA -0.093 4.544 4.640 -0.006 0.000 0.208 237 D C 1.410 177.929 176.300 0.364 0.000 0.966 237 D CA 1.275 55.450 54.000 0.291 0.000 0.864 237 D CB -0.380 40.458 40.800 0.064 0.000 0.933 237 D HN 0.355 nan 8.370 nan 0.000 0.499 238 S N -0.539 115.369 115.700 0.348 0.000 2.671 238 S HA 0.003 4.469 4.470 -0.006 0.000 0.220 238 S C 1.579 176.446 174.600 0.444 0.000 0.951 238 S CA -0.597 57.889 58.200 0.476 0.000 0.932 238 S CB -0.719 62.790 63.200 0.515 0.000 0.777 238 S HN 0.182 nan 8.310 nan 0.000 0.508 239 F N 3.015 123.055 119.950 0.150 0.000 2.111 239 F HA -0.209 4.315 4.527 -0.004 0.000 0.300 239 F C 2.021 177.807 175.800 -0.024 0.000 1.088 239 F CA 2.050 60.097 58.000 0.079 0.000 1.243 239 F CB -0.375 38.561 39.000 -0.106 0.000 0.996 239 F HN 0.296 nan 8.300 nan 0.000 0.483 240 E N -1.335 118.663 120.200 -0.336 0.000 2.150 240 E HA -0.154 4.192 4.350 -0.006 0.000 0.193 240 E C 0.619 176.592 176.600 -1.045 0.000 0.985 240 E CA 0.979 56.916 56.400 -0.770 0.000 0.814 240 E CB -0.182 29.103 29.700 -0.692 0.000 0.752 240 E HN 0.452 nan 8.360 nan 0.000 0.466 241 F N -0.035 119.857 119.950 -0.097 0.000 2.790 241 F HA 0.192 4.716 4.527 -0.005 0.000 0.371 241 F C 0.006 175.735 175.800 -0.119 0.000 1.293 241 F CA -0.543 57.317 58.000 -0.233 0.000 1.205 241 F CB 0.781 39.412 39.000 -0.615 0.000 1.047 241 F HN -0.189 nan 8.300 nan 0.000 0.510 242 S N -1.240 114.490 115.700 0.049 0.000 2.667 242 S HA 0.868 5.335 4.470 -0.006 0.000 0.292 242 S C -0.291 174.165 174.600 -0.240 0.000 1.126 242 S CA -0.620 57.625 58.200 0.074 0.000 0.881 242 S CB 2.232 65.686 63.200 0.423 0.000 1.132 242 S HN 0.088 nan 8.310 nan 0.000 0.492 243 T N -1.145 113.120 114.554 -0.482 0.000 2.932 243 T HA 0.550 4.896 4.350 -0.006 0.000 0.289 243 T C 0.882 174.747 174.700 -1.392 0.000 1.039 243 T CA -0.789 60.860 62.100 -0.753 0.000 1.024 243 T CB 1.225 69.858 68.868 -0.392 0.000 1.090 243 T HN 0.616 nan 8.240 nan 0.000 0.496 244 L N 2.448 122.936 121.223 -1.225 0.000 2.021 244 L HA 0.100 4.437 4.340 -0.006 0.000 0.215 244 L C 2.460 179.079 176.870 -0.417 0.000 1.074 244 L CA 2.796 57.121 54.840 -0.859 0.000 0.760 244 L CB -1.305 40.511 42.059 -0.405 0.000 0.889 244 L HN 0.982 nan 8.230 nan 0.000 0.433 245 G N -1.406 107.194 108.800 -0.334 0.000 2.422 245 G HA2 -0.182 3.774 3.960 -0.006 0.000 0.218 245 G HA3 -0.182 3.774 3.960 -0.006 0.000 0.218 245 G C 1.504 176.316 174.900 -0.147 0.000 1.146 245 G CA 0.579 45.559 45.100 -0.201 0.000 0.769 245 G HN 0.629 nan 8.290 nan 0.000 0.547 246 G N 0.187 108.885 108.800 -0.171 0.000 2.421 246 G HA2 -0.184 3.773 3.960 -0.006 0.000 0.216 246 G HA3 -0.184 3.773 3.960 -0.006 0.000 0.216 246 G C 1.571 176.546 174.900 0.125 0.000 1.171 246 G CA 0.973 46.053 45.100 -0.033 0.000 0.775 246 G HN 0.390 nan 8.290 nan 0.000 0.543 247 W N 0.875 122.194 121.300 0.032 0.000 2.338 247 W HA 0.065 4.722 4.660 -0.005 0.000 0.304 247 W C 2.487 178.980 176.519 -0.044 0.000 1.212 247 W CA 0.270 57.642 57.345 0.046 0.000 1.264 247 W CB -1.315 28.186 29.460 0.069 0.000 1.142 247 W HN 0.175 nan 8.180 nan 0.000 0.512 248 L N 0.115 121.402 121.223 0.106 0.000 2.056 248 L HA -0.110 4.226 4.340 -0.006 0.000 0.207 248 L C 2.627 179.456 176.870 -0.067 0.000 1.078 248 L CA 1.503 56.302 54.840 -0.068 0.000 0.749 248 L CB -1.264 40.631 42.059 -0.272 0.000 0.901 248 L HN -0.119 nan 8.230 nan 0.000 0.433 249 A N -0.408 122.386 122.820 -0.043 0.000 2.066 249 A HA -0.119 4.197 4.320 -0.006 0.000 0.218 249 A C 2.163 179.772 177.584 0.041 0.000 1.157 249 A CA 1.749 53.776 52.037 -0.016 0.000 0.670 249 A CB -0.611 18.382 19.000 -0.011 0.000 0.804 249 A HN 0.513 nan 8.150 nan 0.000 0.453 250 T N -6.104 108.499 114.554 0.083 0.000 3.054 250 T HA 0.145 4.492 4.350 -0.006 0.000 0.255 250 T C 0.537 175.297 174.700 0.099 0.000 1.035 250 T CA 0.356 62.518 62.100 0.104 0.000 0.941 250 T CB -1.190 67.767 68.868 0.148 0.000 1.026 250 T HN 0.565 nan 8.240 nan 0.000 0.533 251 C N 4.010 123.363 119.300 0.088 0.000 3.409 251 C HA -0.110 4.346 4.460 -0.006 0.000 0.273 251 C C 1.146 176.198 174.990 0.103 0.000 1.375 251 C CA 0.330 59.395 59.018 0.077 0.000 2.175 251 C CB -3.273 24.502 27.740 0.058 0.000 1.410 251 C HN 0.934 nan 8.230 nan 0.000 0.550 252 S N 0.823 116.626 115.700 0.171 0.000 2.576 252 S HA 0.491 4.957 4.470 -0.006 0.000 0.276 252 S C 0.430 175.132 174.600 0.171 0.000 1.339 252 S CA 0.096 58.410 58.200 0.190 0.000 1.039 252 S CB 1.114 64.472 63.200 0.263 0.000 0.902 252 S HN 1.411 nan 8.310 nan 0.000 0.516 253 S N 1.564 117.299 115.700 0.058 0.000 2.576 253 S HA 0.624 5.090 4.470 -0.006 0.000 0.276 253 S C 0.337 174.785 174.600 -0.254 0.000 1.339 253 S CA -0.376 57.785 58.200 -0.066 0.000 1.039 253 S CB 0.444 63.566 63.200 -0.131 0.000 0.902 253 S HN 1.269 nan 8.310 nan 0.000 0.516 254 G N 0.133 108.742 108.800 -0.318 0.000 2.519 254 G HA2 0.535 4.492 3.960 -0.006 0.000 0.307 254 G HA3 0.535 4.492 3.960 -0.006 0.000 0.307 254 G C -0.147 174.535 174.900 -0.363 0.000 1.266 254 G CA -0.773 43.993 45.100 -0.557 0.000 0.970 254 G HN 0.858 nan 8.290 nan 0.000 0.481 255 H N 0.289 119.355 119.070 -0.007 0.000 2.517 255 H HA 0.134 4.687 4.556 -0.006 0.000 0.282 255 H C 0.574 175.899 175.328 -0.005 0.000 1.023 255 H CA 0.357 56.403 56.048 -0.004 0.000 1.169 255 H CB 1.125 30.813 29.762 -0.124 0.000 1.454 255 H HN 0.531 nan 8.280 nan 0.000 0.556 256 Q N 0.155 120.009 119.800 0.089 0.000 2.157 256 Q HA 0.065 4.402 4.340 -0.006 0.000 0.229 256 Q C 1.566 177.617 176.000 0.084 0.000 0.827 256 Q CA -0.115 55.745 55.803 0.095 0.000 1.055 256 Q CB 0.900 29.773 28.738 0.226 0.000 1.157 256 Q HN 0.258 nan 8.270 nan 0.000 0.482 257 S N -0.296 115.465 115.700 0.101 0.000 2.447 257 S HA -0.145 4.322 4.470 -0.006 0.000 0.233 257 S C 1.177 175.795 174.600 0.030 0.000 1.006 257 S CA 0.947 59.199 58.200 0.087 0.000 0.957 257 S CB 0.002 63.233 63.200 0.052 0.000 0.773 257 S HN 0.239 nan 8.310 nan 0.000 0.507 258 D N 1.498 121.908 120.400 0.016 0.000 2.350 258 D HA 0.025 4.662 4.640 -0.006 0.000 0.216 258 D C 1.714 177.950 176.300 -0.107 0.000 0.968 258 D CA 1.052 55.039 54.000 -0.022 0.000 0.894 258 D CB 0.020 40.811 40.800 -0.015 0.000 0.909 258 D HN 0.536 nan 8.370 nan 0.000 0.520 259 K N -0.893 119.370 120.400 -0.227 0.000 2.325 259 K HA 0.033 4.350 4.320 -0.006 0.000 0.203 259 K C 1.101 177.436 176.600 -0.442 0.000 1.128 259 K CA 0.481 56.491 56.287 -0.462 0.000 0.931 259 K CB -0.134 31.858 32.500 -0.846 0.000 1.125 259 K HN -0.061 nan 8.250 nan 0.000 0.487 260 Y N 0.315 120.604 120.300 -0.018 0.000 2.462 260 Y HA 0.437 4.984 4.550 -0.005 0.000 0.261 260 Y C 0.803 176.732 175.900 0.049 0.000 1.146 260 Y CA 0.086 58.189 58.100 0.005 0.000 1.283 260 Y CB 0.669 39.149 38.460 0.033 0.000 1.090 260 Y HN 0.273 nan 8.280 nan 0.000 0.526 261 G N 0.280 109.166 108.800 0.143 0.000 2.663 261 G HA2 -0.164 3.793 3.960 -0.006 0.000 0.686 261 G HA3 -0.164 3.793 3.960 -0.006 0.000 0.686 261 G C -1.245 173.722 174.900 0.112 0.000 1.288 261 G CA -0.942 44.223 45.100 0.108 0.000 0.836 261 G HN -0.007 nan 8.290 nan 0.000 0.584 262 D N -0.746 119.698 120.400 0.072 0.000 2.358 262 D HA 0.309 4.945 4.640 -0.006 0.000 0.244 262 D C 1.773 178.092 176.300 0.032 0.000 1.163 262 D CA -0.219 53.815 54.000 0.057 0.000 0.945 262 D CB 1.230 42.047 40.800 0.028 0.000 1.152 262 D HN 0.388 nan 8.370 nan 0.000 0.451 263 I N 1.080 121.615 120.570 -0.058 0.000 2.264 263 I HA -0.281 3.886 4.170 -0.006 0.000 0.248 263 I C 2.163 178.262 176.117 -0.030 0.000 1.111 263 I CA 1.545 62.735 61.300 -0.183 0.000 1.382 263 I CB -0.227 37.516 38.000 -0.429 0.000 1.060 263 I HN 0.382 nan 8.210 nan 0.000 0.418 264 E N -0.360 119.857 120.200 0.028 0.000 2.150 264 E HA -0.222 4.124 4.350 -0.006 0.000 0.193 264 E C 1.365 178.020 176.600 0.092 0.000 0.985 264 E CA 1.384 57.832 56.400 0.080 0.000 0.814 264 E CB -0.708 29.090 29.700 0.163 0.000 0.752 264 E HN 0.521 nan 8.360 nan 0.000 0.466 265 D N 1.075 121.529 120.400 0.089 0.000 2.149 265 D HA -0.044 4.592 4.640 -0.006 0.000 0.201 265 D C 2.137 178.490 176.300 0.087 0.000 0.972 265 D CA 1.016 55.072 54.000 0.092 0.000 0.835 265 D CB -0.241 40.611 40.800 0.087 0.000 0.966 265 D HN 0.249 nan 8.370 nan 0.000 0.476 266 M N 0.750 120.398 119.600 0.080 0.000 2.229 266 M HA -0.023 4.454 4.480 -0.006 0.000 0.264 266 M C 0.949 177.299 176.300 0.082 0.000 1.063 266 M CA 0.445 55.797 55.300 0.086 0.000 1.114 266 M CB 0.013 32.659 32.600 0.077 0.000 1.387 266 M HN -0.169 nan 8.290 nan 0.000 0.420 267 A N 0.675 123.546 122.820 0.084 0.000 2.438 267 A HA 0.290 4.606 4.320 -0.006 0.000 0.280 267 A C 1.114 178.763 177.584 0.107 0.000 1.160 267 A CA -0.313 51.800 52.037 0.125 0.000 0.821 267 A CB 0.102 19.216 19.000 0.190 0.000 1.101 267 A HN 0.151 nan 8.150 nan 0.000 0.515 268 V N 2.585 122.556 119.914 0.095 0.000 2.379 268 V HA 0.048 4.164 4.120 -0.006 0.000 0.243 268 V C 1.259 177.362 176.094 0.016 0.000 1.035 268 V CA 1.980 64.316 62.300 0.059 0.000 1.035 268 V CB -0.583 31.281 31.823 0.070 0.000 0.673 268 V HN 1.114 nan 8.190 nan 0.000 0.457 269 S N -0.348 115.369 115.700 0.029 0.000 2.611 269 S HA 0.758 5.224 4.470 -0.006 0.000 0.268 269 S C -1.186 173.420 174.600 0.011 0.000 1.156 269 S CA -0.733 57.402 58.200 -0.108 0.000 0.817 269 S CB 2.326 65.483 63.200 -0.073 0.000 1.122 269 S HN 0.536 nan 8.310 nan 0.000 0.466 270 F N -1.944 118.006 119.950 -0.000 0.000 2.807 270 F HA 0.760 5.284 4.527 -0.006 0.000 0.316 270 F C -1.296 174.508 175.800 0.006 0.000 1.162 270 F CA -1.313 56.684 58.000 -0.006 0.000 0.910 270 F CB 0.940 39.936 39.000 -0.008 0.000 1.314 270 F HN 0.723 nan 8.300 nan 0.000 0.454 271 R N 0.519 121.183 120.500 0.274 0.000 2.393 271 R HA 0.723 5.060 4.340 -0.006 0.000 0.310 271 R C -1.330 175.150 176.300 0.299 0.000 0.968 271 R CA -0.892 55.322 56.100 0.191 0.000 0.867 271 R CB 1.965 32.313 30.300 0.079 0.000 1.124 271 R HN 0.758 nan 8.270 nan 0.000 0.450 272 T N 2.106 116.808 114.554 0.247 0.000 2.815 272 T HA 0.230 4.576 4.350 -0.006 0.000 0.289 272 T C -0.230 174.554 174.700 0.140 0.000 1.000 272 T CA -0.635 61.594 62.100 0.214 0.000 0.958 272 T CB 1.661 70.670 68.868 0.236 0.000 0.944 272 T HN 0.164 nan 8.240 nan 0.000 0.442 273 V N 4.720 124.696 119.914 0.104 0.000 2.406 273 V HA 0.569 4.685 4.120 -0.006 0.000 0.272 273 V C 0.856 176.967 176.094 0.028 0.000 1.043 273 V CA -0.454 61.870 62.300 0.039 0.000 0.915 273 V CB 0.909 32.712 31.823 -0.033 0.000 0.988 273 V HN 1.082 nan 8.190 nan 0.000 0.466 274 T N 2.798 117.357 114.554 0.008 0.000 2.930 274 T HA 0.515 4.862 4.350 -0.006 0.000 0.290 274 T C -2.178 172.495 174.700 -0.046 0.000 1.052 274 T CA -2.216 59.881 62.100 -0.006 0.000 1.017 274 T CB 2.316 71.179 68.868 -0.009 0.000 1.137 274 T HN 0.326 nan 8.240 nan 0.000 0.511 275 P HA 0.022 nan 4.420 nan 0.000 0.225 275 P C 1.085 178.169 177.300 -0.360 0.000 1.148 275 P CA 0.969 63.968 63.100 -0.169 0.000 0.779 275 P CB -0.121 31.525 31.700 -0.090 0.000 0.780 276 T N -4.724 109.697 114.554 -0.222 0.000 3.176 276 T HA 0.571 4.917 4.350 -0.006 0.000 0.263 276 T C 0.680 175.308 174.700 -0.121 0.000 1.021 276 T CA -0.048 61.929 62.100 -0.205 0.000 0.905 276 T CB -0.135 68.644 68.868 -0.148 0.000 1.057 276 T HN 0.235 nan 8.240 nan 0.000 0.558 277 G N 0.448 109.190 108.800 -0.096 0.000 2.355 277 G HA2 0.195 4.152 3.960 -0.006 0.000 0.619 277 G HA3 0.195 4.152 3.960 -0.006 0.000 0.619 277 G C -0.826 174.058 174.900 -0.027 0.000 1.337 277 G CA -0.882 44.184 45.100 -0.056 0.000 0.993 277 G HN 0.254 nan 8.290 nan 0.000 0.599 278 T N 1.108 115.662 114.554 -0.001 0.000 2.780 278 T HA 0.552 4.899 4.350 -0.006 0.000 0.294 278 T C 0.622 175.338 174.700 0.027 0.000 0.949 278 T CA -0.064 62.062 62.100 0.043 0.000 1.074 278 T CB 0.672 69.606 68.868 0.110 0.000 0.910 278 T HN 0.513 nan 8.240 nan 0.000 0.501 279 L N 4.219 125.461 121.223 0.031 0.000 2.264 279 L HA 0.404 4.740 4.340 -0.006 0.000 0.289 279 L C 0.548 177.414 176.870 -0.007 0.000 1.044 279 L CA -0.749 54.085 54.840 -0.009 0.000 0.807 279 L CB 0.743 42.791 42.059 -0.018 0.000 1.192 279 L HN 0.484 nan 8.230 nan 0.000 0.425 280 E N 4.619 124.796 120.200 -0.037 0.000 2.214 280 E HA 0.627 4.973 4.350 -0.006 0.000 0.274 280 E C -0.713 175.833 176.600 -0.091 0.000 0.977 280 E CA -0.640 55.731 56.400 -0.049 0.000 0.827 280 E CB 2.837 32.518 29.700 -0.032 0.000 1.130 280 E HN 0.421 nan 8.360 nan 0.000 0.394 281 L N 1.394 122.545 121.223 -0.120 0.000 2.341 281 L HA 0.507 4.843 4.340 -0.006 0.000 0.267 281 L C 0.233 177.058 176.870 -0.075 0.000 1.009 281 L CA -0.937 53.820 54.840 -0.139 0.000 0.819 281 L CB 1.840 43.713 42.059 -0.309 0.000 1.323 281 L HN 0.212 nan 8.230 nan 0.000 0.425 282 R N 0.898 121.372 120.500 -0.044 0.000 2.404 282 R HA 0.341 4.677 4.340 -0.006 0.000 0.291 282 R C -0.429 175.870 176.300 -0.002 0.000 1.025 282 R CA -0.522 55.572 56.100 -0.011 0.000 0.991 282 R CB 0.781 31.085 30.300 0.005 0.000 1.053 282 R HN 0.575 nan 8.270 nan 0.000 0.479 289 A N -1.024 121.796 122.820 0.000 0.000 2.280 289 A HA 0.988 5.304 4.320 -0.006 0.000 0.268 289 A C 1.214 178.789 177.584 -0.016 0.000 1.111 289 A CA 1.118 53.152 52.037 -0.005 0.000 0.814 289 A CB 0.086 19.088 19.000 0.003 0.000 1.093 289 A HN 2.876 nan 8.150 nan 0.000 0.498 290 G N -1.610 107.174 108.800 -0.026 0.000 2.730 290 G HA2 0.153 4.110 3.960 -0.006 0.000 0.686 290 G HA3 0.153 4.110 3.960 -0.006 0.000 0.686 290 G C -0.582 174.228 174.900 -0.151 0.000 1.343 290 G CA -0.353 44.712 45.100 -0.058 0.000 0.826 290 G HN 0.988 nan 8.290 nan 0.000 0.582 291 I N 1.114 121.488 120.570 -0.328 0.000 2.588 291 I HA 0.168 4.335 4.170 -0.006 0.000 0.283 291 I C 0.895 176.656 176.117 -0.594 0.000 1.119 291 I CA -1.507 59.485 61.300 -0.515 0.000 1.419 291 I CB 0.992 38.541 38.000 -0.751 0.000 1.394 291 I HN 0.539 nan 8.210 nan 0.000 0.562 292 N N 5.727 124.267 118.700 -0.268 0.000 2.508 292 N HA 0.024 4.761 4.740 -0.006 0.000 0.253 292 N C 0.702 176.169 175.510 -0.072 0.000 1.145 292 N CA 0.158 53.145 53.050 -0.105 0.000 0.973 292 N CB -0.080 38.469 38.487 0.102 0.000 1.305 292 N HN 0.386 nan 8.380 nan 0.000 0.506 293 Y N 2.097 122.409 120.300 0.021 0.000 2.403 293 Y HA -0.240 4.307 4.550 -0.006 0.000 0.291 293 Y C 2.166 178.046 175.900 -0.033 0.000 1.143 293 Y CA 1.004 59.106 58.100 0.004 0.000 1.257 293 Y CB 0.162 38.607 38.460 -0.026 0.000 0.984 293 Y HN 0.565 nan 8.280 nan 0.000 0.550 294 K N -0.320 120.068 120.400 -0.020 0.000 2.152 294 K HA -0.227 4.090 4.320 -0.006 0.000 0.206 294 K C 1.267 177.895 176.600 0.047 0.000 1.048 294 K CA 1.990 58.197 56.287 -0.133 0.000 0.933 294 K CB -0.551 31.768 32.500 -0.301 0.000 0.721 294 K HN 0.377 nan 8.250 nan 0.000 0.447 295 H N 0.608 119.758 119.070 0.134 0.000 2.545 295 H HA 0.045 4.597 4.556 -0.006 0.000 0.282 295 H C 1.977 177.379 175.328 0.125 0.000 1.020 295 H CA 1.119 57.234 56.048 0.112 0.000 1.243 295 H CB -0.084 29.701 29.762 0.038 0.000 1.377 295 H HN 0.291 nan 8.280 nan 0.000 0.581 296 I N 0.183 120.901 120.570 0.246 0.000 2.353 296 I HA -0.206 3.960 4.170 -0.006 0.000 0.248 296 I C 1.910 178.160 176.117 0.220 0.000 1.119 296 I CA 0.773 62.208 61.300 0.225 0.000 1.417 296 I CB 0.085 38.227 38.000 0.237 0.000 1.078 296 I HN 0.139 nan 8.210 nan 0.000 0.421 297 I N 0.280 121.008 120.570 0.263 0.000 2.731 297 I HA 0.035 4.202 4.170 -0.006 0.000 0.260 297 I C 1.165 177.390 176.117 0.180 0.000 1.138 297 I CA 0.481 61.939 61.300 0.263 0.000 1.461 297 I CB -0.583 37.675 38.000 0.430 0.000 1.128 297 I HN 0.035 nan 8.210 nan 0.000 0.438 298 L N 1.643 122.992 121.223 0.210 0.000 2.513 298 L HA 0.205 4.542 4.340 -0.006 0.000 0.272 298 L C 1.392 178.316 176.870 0.091 0.000 1.187 298 L CA 0.848 55.744 54.840 0.093 0.000 0.895 298 L CB -0.059 42.075 42.059 0.125 0.000 1.147 298 L HN 0.545 nan 8.230 nan 0.000 0.483 299 G N 1.545 110.376 108.800 0.052 0.000 2.179 299 G HA2 -0.335 3.622 3.960 -0.006 0.000 0.260 299 G HA3 -0.335 3.622 3.960 -0.006 0.000 0.260 299 G C 0.913 175.850 174.900 0.062 0.000 0.977 299 G CA 0.562 45.697 45.100 0.057 0.000 0.641 299 G HN 0.751 nan 8.290 nan 0.000 0.533 300 S N 0.097 115.844 115.700 0.078 0.000 2.562 300 S HA 0.257 4.724 4.470 -0.006 0.000 0.221 300 S C 0.943 175.598 174.600 0.091 0.000 0.975 300 S CA 1.097 59.362 58.200 0.108 0.000 0.918 300 S CB -0.223 63.065 63.200 0.146 0.000 0.772 300 S HN 0.948 nan 8.310 nan 0.000 0.531 301 E N 0.450 120.688 120.200 0.063 0.000 2.440 301 E HA -0.217 4.129 4.350 -0.006 0.000 0.246 301 E C 0.820 177.457 176.600 0.062 0.000 1.165 301 E CA 0.237 56.672 56.400 0.058 0.000 0.726 301 E CB -2.164 27.569 29.700 0.055 0.000 1.271 301 E HN 0.971 nan 8.360 nan 0.000 0.397 302 G N -0.427 108.409 108.800 0.059 0.000 2.168 302 G HA2 -0.441 3.516 3.960 -0.006 0.000 0.263 302 G HA3 -0.441 3.516 3.960 -0.006 0.000 0.263 302 G C 0.840 175.785 174.900 0.075 0.000 0.977 302 G CA 1.410 46.544 45.100 0.057 0.000 0.659 302 G HN 0.753 nan 8.290 nan 0.000 0.533 303 T N -1.834 112.782 114.554 0.103 0.000 3.113 303 T HA 0.431 4.778 4.350 -0.006 0.000 0.256 303 T C 1.668 176.437 174.700 0.115 0.000 1.131 303 T CA 1.175 63.353 62.100 0.131 0.000 1.074 303 T CB 0.025 69.020 68.868 0.212 0.000 0.944 303 T HN 0.492 nan 8.240 nan 0.000 0.516 304 L N 0.408 121.693 121.223 0.103 0.000 3.229 304 L HA 0.567 4.904 4.340 -0.006 0.000 0.286 304 L C 1.021 177.933 176.870 0.070 0.000 1.239 304 L CA -0.305 54.583 54.840 0.079 0.000 1.035 304 L CB 0.306 42.425 42.059 0.100 0.000 1.408 304 L HN 0.585 nan 8.230 nan 0.000 0.593 305 G N 0.807 109.646 108.800 0.065 0.000 2.384 305 G HA2 -0.022 3.935 3.960 -0.006 0.000 0.668 305 G HA3 -0.022 3.935 3.960 -0.006 0.000 0.668 305 G C -1.342 173.593 174.900 0.058 0.000 1.280 305 G CA -1.001 44.134 45.100 0.059 0.000 0.992 305 G HN -0.126 nan 8.290 nan 0.000 0.512 306 I N 0.838 121.442 120.570 0.055 0.000 2.362 306 I HA 0.437 4.603 4.170 -0.006 0.000 0.289 306 I C 0.806 176.960 176.117 0.062 0.000 0.994 306 I CA -1.011 60.316 61.300 0.045 0.000 1.158 306 I CB 0.984 39.006 38.000 0.038 0.000 1.315 306 I HN 0.497 nan 8.210 nan 0.000 0.451 307 I N 5.632 126.220 120.570 0.030 0.000 2.496 307 I HA 0.143 4.309 4.170 -0.006 0.000 0.285 307 I C 1.443 177.588 176.117 0.047 0.000 1.080 307 I CA 0.089 61.409 61.300 0.033 0.000 1.404 307 I CB 1.095 39.011 38.000 -0.140 0.000 1.403 307 I HN 0.737 nan 8.210 nan 0.000 0.539 308 T N 1.198 115.821 114.554 0.116 0.000 3.085 308 T HA 0.276 4.623 4.350 -0.006 0.000 0.241 308 T C 0.457 175.205 174.700 0.080 0.000 0.988 308 T CA -0.135 62.042 62.100 0.128 0.000 1.117 308 T CB 0.260 69.302 68.868 0.291 0.000 0.978 308 T HN 0.578 nan 8.240 nan 0.000 0.454 309 E N 0.405 120.654 120.200 0.081 0.000 2.292 309 E HA 0.709 5.055 4.350 -0.006 0.000 0.272 309 E C -1.588 175.042 176.600 0.050 0.000 0.881 309 E CA -1.084 55.327 56.400 0.018 0.000 0.754 309 E CB 2.489 32.179 29.700 -0.016 0.000 1.201 309 E HN 0.516 nan 8.360 nan 0.000 0.425 310 A N 1.843 124.665 122.820 0.003 0.000 2.435 310 A HA 0.631 4.948 4.320 -0.006 0.000 0.304 310 A C -0.953 176.605 177.584 -0.044 0.000 1.064 310 A CA -0.651 51.427 52.037 0.069 0.000 0.727 310 A CB 1.445 20.481 19.000 0.060 0.000 1.284 310 A HN 0.334 nan 8.150 nan 0.000 0.415 311 V N 3.836 123.747 119.914 -0.005 0.000 2.383 311 V HA 0.430 4.547 4.120 -0.006 0.000 0.275 311 V C -0.329 175.766 176.094 0.001 0.000 1.036 311 V CA -0.230 62.025 62.300 -0.075 0.000 0.889 311 V CB 0.978 32.803 31.823 0.004 0.000 0.985 311 V HN 0.845 nan 8.190 nan 0.000 0.459 312 M N 4.196 123.777 119.600 -0.032 0.000 2.456 312 M HA 0.507 4.984 4.480 -0.006 0.000 0.324 312 M C -0.276 176.044 176.300 0.033 0.000 1.124 312 M CA -1.032 54.281 55.300 0.021 0.000 0.959 312 M CB 1.787 34.399 32.600 0.020 0.000 1.692 312 M HN 0.433 nan 8.290 nan 0.000 0.444 313 K N 1.672 122.111 120.400 0.066 0.000 2.368 313 K HA 0.443 4.759 4.320 -0.006 0.000 0.282 313 K C -0.220 176.423 176.600 0.072 0.000 1.035 313 K CA -0.297 56.039 56.287 0.083 0.000 0.973 313 K CB 0.615 33.179 32.500 0.105 0.000 0.957 313 K HN 0.576 nan 8.250 nan 0.000 0.474 314 V N -0.001 119.944 119.914 0.052 0.000 3.113 314 V HA 0.621 4.738 4.120 -0.006 0.000 0.316 314 V C -0.819 175.286 176.094 0.019 0.000 1.125 314 V CA -1.013 61.269 62.300 -0.030 0.000 1.026 314 V CB 1.595 33.370 31.823 -0.079 0.000 1.080 314 V HN 0.976 nan 8.190 nan 0.000 0.444 315 H N 0.383 119.441 119.070 -0.020 0.000 2.797 315 H HA 0.908 5.462 4.556 -0.005 0.000 0.372 315 H C -0.083 175.247 175.328 0.003 0.000 1.168 315 H CA -0.403 55.652 56.048 0.011 0.000 1.163 315 H CB 1.370 31.153 29.762 0.035 0.000 1.778 315 H HN 1.131 nan 8.280 nan 0.000 0.551 316 A N 1.557 124.458 122.820 0.135 0.000 2.498 316 A HA 0.287 4.604 4.320 -0.006 0.000 0.239 316 A C 0.151 177.809 177.584 0.124 0.000 1.068 316 A CA -0.500 51.582 52.037 0.074 0.000 0.766 316 A CB -0.163 18.885 19.000 0.080 0.000 1.003 316 A HN 0.611 nan 8.150 nan 0.000 0.497 317 V N 5.429 125.361 119.914 0.031 0.000 2.583 317 V HA 0.035 4.152 4.120 -0.006 0.000 0.302 317 V C -1.371 174.799 176.094 0.127 0.000 1.033 317 V CA -0.406 61.936 62.300 0.071 0.000 1.194 317 V CB -0.410 31.397 31.823 -0.027 0.000 0.879 317 V HN 0.884 nan 8.190 nan 0.000 0.482 318 P HA 0.065 nan 4.420 nan 0.000 0.269 318 P C 0.464 177.833 177.300 0.116 0.000 1.209 318 P CA -0.323 62.873 63.100 0.160 0.000 0.776 318 P CB 0.634 32.448 31.700 0.189 0.000 0.876 319 Q N 1.690 121.545 119.800 0.092 0.000 2.230 319 Q HA 0.078 4.415 4.340 -0.006 0.000 0.202 319 Q C 0.227 176.272 176.000 0.075 0.000 0.963 319 Q CA 0.635 56.482 55.803 0.073 0.000 0.866 319 Q CB 0.016 28.788 28.738 0.056 0.000 0.931 319 Q HN 0.449 nan 8.270 nan 0.000 0.452 320 A N 0.720 123.591 122.820 0.085 0.000 2.356 320 A HA 0.635 4.951 4.320 -0.006 0.000 0.310 320 A C -1.252 176.406 177.584 0.124 0.000 1.075 320 A CA -0.701 51.390 52.037 0.090 0.000 0.746 320 A CB 2.282 21.324 19.000 0.071 0.000 1.221 320 A HN 0.105 nan 8.150 nan 0.000 0.443 321 V N 2.873 122.871 119.914 0.140 0.000 2.447 321 V HA 0.419 4.535 4.120 -0.006 0.000 0.292 321 V C -0.717 175.502 176.094 0.208 0.000 1.021 321 V CA -0.364 62.059 62.300 0.205 0.000 0.850 321 V CB 1.305 33.252 31.823 0.206 0.000 1.005 321 V HN 0.962 nan 8.190 nan 0.000 0.426 322 E N 4.337 124.677 120.200 0.235 0.000 2.218 322 E HA 0.576 4.922 4.350 -0.006 0.000 0.263 322 E C -1.849 174.796 176.600 0.075 0.000 0.879 322 E CA -0.708 55.779 56.400 0.144 0.000 0.762 322 E CB 2.534 32.355 29.700 0.201 0.000 1.166 322 E HN 0.568 nan 8.360 nan 0.000 0.415 323 Y N 1.427 121.569 120.300 -0.263 0.000 2.393 323 Y HA 0.436 4.984 4.550 -0.004 0.000 0.341 323 Y C -0.840 174.631 175.900 -0.715 0.000 0.988 323 Y CA -0.672 57.243 58.100 -0.308 0.000 1.078 323 Y CB 1.255 39.628 38.460 -0.145 0.000 1.203 323 Y HN 0.452 nan 8.280 nan 0.000 0.453 324 Y N 0.239 120.357 120.300 -0.304 0.000 2.512 324 Y HA 0.687 5.233 4.550 -0.006 0.000 0.348 324 Y C 0.420 175.825 175.900 -0.825 0.000 0.990 324 Y CA -1.458 56.403 58.100 -0.398 0.000 1.033 324 Y CB 2.232 40.736 38.460 0.073 0.000 1.259 324 Y HN 0.697 nan 8.280 nan 0.000 0.461 325 G N 1.410 109.713 108.800 -0.828 0.000 2.400 325 G HA2 0.689 4.645 3.960 -0.006 0.000 0.333 325 G HA3 0.689 4.645 3.960 -0.006 0.000 0.333 325 G C -1.787 172.729 174.900 -0.641 0.000 1.143 325 G CA -0.442 44.260 45.100 -0.663 0.000 0.914 325 G HN 0.370 nan 8.290 nan 0.000 0.480 326 F N -0.360 119.494 119.950 -0.160 0.000 2.601 326 F HA 0.511 5.034 4.527 -0.008 0.000 0.309 326 F C -0.042 175.650 175.800 -0.179 0.000 1.089 326 F CA -0.723 57.126 58.000 -0.253 0.000 0.940 326 F CB 2.362 41.116 39.000 -0.410 0.000 1.273 326 F HN 0.150 nan 8.300 nan 0.000 0.450 327 L N 2.606 123.744 121.223 -0.141 0.000 2.331 327 L HA 0.594 4.930 4.340 -0.006 0.000 0.275 327 L C -1.147 175.454 176.870 -0.448 0.000 1.022 327 L CA -0.680 54.056 54.840 -0.173 0.000 0.812 327 L CB 1.559 43.377 42.059 -0.402 0.000 1.257 327 L HN 0.464 nan 8.230 nan 0.000 0.435 328 F N 1.258 121.221 119.950 0.020 0.000 2.538 328 F HA 0.437 4.960 4.527 -0.007 0.000 0.325 328 F C -1.635 174.233 175.800 0.114 0.000 1.066 328 F CA -1.648 56.365 58.000 0.022 0.000 0.946 328 F CB 1.182 40.221 39.000 0.065 0.000 1.199 328 F HN 0.279 nan 8.300 nan 0.000 0.473 329 P HA 0.000 nan 4.420 nan 0.000 0.219 329 P C -0.122 177.366 177.300 0.313 0.000 1.150 329 P CA 1.209 64.439 63.100 0.217 0.000 0.814 329 P CB 0.130 31.881 31.700 0.086 0.000 0.787 330 T N -6.489 108.287 114.554 0.371 0.000 2.843 330 T HA 0.337 4.683 4.350 -0.006 0.000 0.302 330 T C 0.261 175.138 174.700 0.295 0.000 1.232 330 T CA -0.698 61.630 62.100 0.381 0.000 1.009 330 T CB 0.547 69.660 68.868 0.408 0.000 1.254 330 T HN -0.223 nan 8.240 nan 0.000 0.504 331 F N 1.914 121.872 119.950 0.013 0.000 2.126 331 F HA 0.047 4.572 4.527 -0.004 0.000 0.299 331 F C 2.660 178.300 175.800 -0.267 0.000 1.096 331 F CA 2.138 59.980 58.000 -0.262 0.000 1.255 331 F CB -0.944 37.613 39.000 -0.739 0.000 0.997 331 F HN 0.854 nan 8.300 nan 0.000 0.479 332 A N -0.376 122.384 122.820 -0.100 0.000 1.903 332 A HA -0.317 4.000 4.320 -0.006 0.000 0.219 332 A C 1.969 179.375 177.584 -0.296 0.000 1.191 332 A CA 2.383 54.298 52.037 -0.203 0.000 0.638 332 A CB -1.442 17.500 19.000 -0.096 0.000 0.823 332 A HN 0.612 nan 8.150 nan 0.000 0.451 333 H N -0.618 118.345 119.070 -0.178 0.000 2.321 333 H HA 0.059 4.611 4.556 -0.006 0.000 0.300 333 H C 2.484 177.461 175.328 -0.585 0.000 1.087 333 H CA 1.769 57.704 56.048 -0.188 0.000 1.319 333 H CB -0.232 29.581 29.762 0.085 0.000 1.379 333 H HN 0.536 nan 8.280 nan 0.000 0.501 334 A N 0.315 122.631 122.820 -0.840 0.000 1.908 334 A HA -0.162 4.154 4.320 -0.006 0.000 0.218 334 A C 2.572 179.630 177.584 -0.877 0.000 1.181 334 A CA 1.810 52.963 52.037 -1.473 0.000 0.627 334 A CB -0.876 17.491 19.000 -1.055 0.000 0.818 334 A HN 0.254 nan 8.150 nan 0.000 0.445 335 V N -0.247 119.221 119.914 -0.743 0.000 2.343 335 V HA -0.211 3.906 4.120 -0.006 0.000 0.247 335 V C 2.767 178.587 176.094 -0.457 0.000 1.051 335 V CA 2.282 64.236 62.300 -0.578 0.000 1.036 335 V CB -0.796 30.680 31.823 -0.578 0.000 0.654 335 V HN 0.555 nan 8.190 nan 0.000 0.451 336 S N 0.157 115.603 115.700 -0.423 0.000 2.368 336 S HA -0.153 4.314 4.470 -0.006 0.000 0.225 336 S C 2.234 176.655 174.600 -0.298 0.000 1.030 336 S CA 1.376 59.367 58.200 -0.348 0.000 0.999 336 S CB -0.461 62.576 63.200 -0.272 0.000 0.844 336 S HN 0.652 nan 8.310 nan 0.000 0.459 337 A N 1.447 124.087 122.820 -0.299 0.000 1.902 337 A HA -0.054 4.263 4.320 -0.006 0.000 0.217 337 A C 2.027 179.484 177.584 -0.212 0.000 1.181 337 A CA 1.195 53.108 52.037 -0.206 0.000 0.623 337 A CB -0.712 18.198 19.000 -0.150 0.000 0.818 337 A HN 0.365 nan 8.150 nan 0.000 0.443 338 L N -0.116 120.945 121.223 -0.269 0.000 1.990 338 L HA -0.246 4.090 4.340 -0.006 0.000 0.213 338 L C 2.696 179.463 176.870 -0.173 0.000 1.072 338 L CA 2.154 56.877 54.840 -0.196 0.000 0.755 338 L CB -1.186 40.760 42.059 -0.188 0.000 0.889 338 L HN 0.493 nan 8.230 nan 0.000 0.432 339 Q N -1.159 118.460 119.800 -0.302 0.000 2.061 339 Q HA -0.274 4.063 4.340 -0.006 0.000 0.204 339 Q C 2.200 178.058 176.000 -0.237 0.000 0.984 339 Q CA 2.007 57.576 55.803 -0.390 0.000 0.846 339 Q CB -0.124 28.213 28.738 -0.669 0.000 0.902 339 Q HN 0.629 nan 8.270 nan 0.000 0.421 340 Q N -0.109 119.565 119.800 -0.209 0.000 2.172 340 Q HA -0.069 4.268 4.340 -0.006 0.000 0.200 340 Q C 2.068 178.001 176.000 -0.112 0.000 0.964 340 Q CA 0.708 56.422 55.803 -0.148 0.000 0.855 340 Q CB 0.041 28.699 28.738 -0.133 0.000 0.918 340 Q HN 0.397 nan 8.270 nan 0.000 0.444 341 I N 0.583 121.088 120.570 -0.109 0.000 2.127 341 I HA -0.328 3.839 4.170 -0.006 0.000 0.241 341 I C 2.639 178.717 176.117 -0.065 0.000 1.075 341 I CA 1.335 62.585 61.300 -0.083 0.000 1.334 341 I CB -0.226 37.728 38.000 -0.076 0.000 1.040 341 I HN 0.139 nan 8.210 nan 0.000 0.405 342 R N 0.638 121.102 120.500 -0.060 0.000 2.081 342 R HA -0.144 4.193 4.340 -0.006 0.000 0.235 342 R C 2.408 178.688 176.300 -0.033 0.000 1.131 342 R CA 1.793 57.874 56.100 -0.030 0.000 0.960 342 R CB -0.110 30.188 30.300 -0.004 0.000 0.856 342 R HN 0.203 nan 8.270 nan 0.000 0.436 343 S N 0.184 115.850 115.700 -0.056 0.000 2.400 343 S HA -0.166 4.300 4.470 -0.006 0.000 0.232 343 S C 1.862 176.434 174.600 -0.046 0.000 1.025 343 S CA 1.493 59.661 58.200 -0.053 0.000 0.993 343 S CB -0.210 62.944 63.200 -0.076 0.000 0.808 343 S HN 0.626 nan 8.310 nan 0.000 0.478 344 S N 0.941 116.608 115.700 -0.056 0.000 2.474 344 S HA -0.087 4.380 4.470 -0.006 0.000 0.235 344 S C 0.624 175.198 174.600 -0.043 0.000 0.997 344 S CA 1.069 59.235 58.200 -0.058 0.000 0.949 344 S CB -0.503 62.646 63.200 -0.085 0.000 0.766 344 S HN 0.593 nan 8.310 nan 0.000 0.517 345 E N -1.209 118.973 120.200 -0.029 0.000 3.496 345 E HA -0.144 4.203 4.350 -0.006 0.000 0.300 345 E C -0.976 175.616 176.600 -0.013 0.000 0.877 345 E CA 0.718 57.113 56.400 -0.008 0.000 1.050 345 E CB -2.085 27.617 29.700 0.004 0.000 1.532 345 E HN 0.482 nan 8.360 nan 0.000 0.447 346 V N 2.324 122.199 119.914 -0.065 0.000 2.284 346 V HA 0.405 4.521 4.120 -0.006 0.000 0.274 346 V C 0.262 176.331 176.094 -0.042 0.000 1.023 346 V CA -0.471 61.729 62.300 -0.168 0.000 0.808 346 V CB 0.469 32.078 31.823 -0.356 0.000 1.035 346 V HN 0.256 nan 8.190 nan 0.000 0.445 347 I N 3.323 123.976 120.570 0.138 0.000 2.493 347 I HA 0.775 4.941 4.170 -0.006 0.000 0.298 347 I C -2.359 173.857 176.117 0.165 0.000 0.998 347 I CA -2.531 58.839 61.300 0.116 0.000 1.137 347 I CB 2.378 40.404 38.000 0.043 0.000 1.310 347 I HN 0.292 nan 8.210 nan 0.000 0.445 348 P HA 0.135 nan 4.420 nan 0.000 0.272 348 P C 0.442 177.583 177.300 -0.265 0.000 1.240 348 P CA -0.191 62.757 63.100 -0.253 0.000 0.791 348 P CB 0.653 31.997 31.700 -0.593 0.000 0.978 349 T N -0.768 113.564 114.554 -0.370 0.000 2.788 349 T HA -0.035 4.312 4.350 -0.006 0.000 0.268 349 T C 1.009 175.566 174.700 -0.239 0.000 1.044 349 T CA 1.351 63.269 62.100 -0.303 0.000 1.139 349 T CB -0.231 68.470 68.868 -0.278 0.000 0.867 349 T HN 0.448 nan 8.240 nan 0.000 0.454 350 M N 0.020 119.428 119.600 -0.319 0.000 2.421 350 M HA 0.619 5.096 4.480 -0.006 0.000 0.287 350 M C -2.336 173.793 176.300 -0.284 0.000 1.183 350 M CA -0.847 54.324 55.300 -0.216 0.000 0.916 350 M CB 2.517 35.070 32.600 -0.079 0.000 1.701 350 M HN 0.095 nan 8.290 nan 0.000 0.470 351 I N 2.781 123.221 120.570 -0.217 0.000 2.722 351 I HA 0.633 4.800 4.170 -0.006 0.000 0.295 351 I C -1.695 174.291 176.117 -0.220 0.000 1.161 351 I CA -0.475 60.700 61.300 -0.208 0.000 1.032 351 I CB 2.207 40.095 38.000 -0.188 0.000 1.244 351 I HN 0.893 nan 8.210 nan 0.000 0.421 352 R N 5.622 125.983 120.500 -0.232 0.000 2.604 352 R HA 0.729 5.065 4.340 -0.006 0.000 0.281 352 R C -2.197 173.878 176.300 -0.375 0.000 1.020 352 R CA -0.542 55.336 56.100 -0.370 0.000 0.899 352 R CB 2.160 32.135 30.300 -0.540 0.000 1.205 352 R HN 0.427 nan 8.270 nan 0.000 0.450 353 V N 4.955 124.653 119.914 -0.361 0.000 2.417 353 V HA 0.434 4.550 4.120 -0.006 0.000 0.291 353 V C -1.078 174.877 176.094 -0.231 0.000 1.024 353 V CA -0.613 61.559 62.300 -0.213 0.000 0.861 353 V CB 1.367 33.082 31.823 -0.180 0.000 0.985 353 V HN 0.637 nan 8.190 nan 0.000 0.436 354 Y N 2.945 123.348 120.300 0.172 0.000 2.342 354 Y HA 0.437 4.984 4.550 -0.006 0.000 0.334 354 Y C 0.605 176.666 175.900 0.267 0.000 1.067 354 Y CA -1.214 57.010 58.100 0.207 0.000 1.128 354 Y CB 0.975 39.528 38.460 0.156 0.000 1.200 354 Y HN 0.811 nan 8.280 nan 0.000 0.464 355 D N 3.255 123.861 120.400 0.344 0.000 2.369 355 D HA 0.051 4.687 4.640 -0.006 0.000 0.241 355 D C -2.140 174.373 176.300 0.355 0.000 1.271 355 D CA -2.015 52.126 54.000 0.235 0.000 0.942 355 D CB 0.505 41.309 40.800 0.008 0.000 1.129 355 D HN 0.210 nan 8.370 nan 0.000 0.476 356 P HA -0.116 nan 4.420 nan 0.000 0.216 356 P C 0.951 178.492 177.300 0.403 0.000 1.150 356 P CA 1.458 64.790 63.100 0.386 0.000 0.837 356 P CB 0.178 32.074 31.700 0.326 0.000 0.786 357 E N -0.411 119.996 120.200 0.345 0.000 2.047 357 E HA -0.186 4.160 4.350 -0.006 0.000 0.191 357 E C 2.029 178.960 176.600 0.551 0.000 0.987 357 E CA 1.134 57.793 56.400 0.432 0.000 0.799 357 E CB -0.747 29.020 29.700 0.111 0.000 0.752 357 E HN 0.351 nan 8.360 nan 0.000 0.449 358 E N -0.473 119.967 120.200 0.399 0.000 2.204 358 E HA -0.129 4.217 4.350 -0.006 0.000 0.194 358 E C 1.512 178.233 176.600 0.203 0.000 0.989 358 E CA 1.311 57.931 56.400 0.366 0.000 0.824 358 E CB 0.120 30.064 29.700 0.407 0.000 0.756 358 E HN 0.182 nan 8.360 nan 0.000 0.477 359 T N 0.699 115.425 114.554 0.287 0.000 2.708 359 T HA -0.178 4.169 4.350 -0.006 0.000 0.266 359 T C 1.734 176.598 174.700 0.273 0.000 1.037 359 T CA 1.382 63.633 62.100 0.253 0.000 1.146 359 T CB -0.161 68.976 68.868 0.448 0.000 0.865 359 T HN 0.252 nan 8.240 nan 0.000 0.435 360 Q N 0.282 120.307 119.800 0.374 0.000 2.050 360 Q HA -0.069 4.267 4.340 -0.006 0.000 0.202 360 Q C 2.344 178.305 176.000 -0.065 0.000 0.980 360 Q CA 1.165 57.172 55.803 0.340 0.000 0.840 360 Q CB -0.419 28.690 28.738 0.617 0.000 0.898 360 Q HN 0.304 nan 8.270 nan 0.000 0.424 361 L N 0.592 121.685 121.223 -0.217 0.000 1.990 361 L HA -0.232 4.104 4.340 -0.006 0.000 0.213 361 L C 2.122 178.768 176.870 -0.373 0.000 1.072 361 L CA 1.983 56.449 54.840 -0.624 0.000 0.755 361 L CB -0.764 41.154 42.059 -0.235 0.000 0.889 361 L HN 0.044 nan 8.230 nan 0.000 0.432 362 S N -0.824 114.700 115.700 -0.294 0.000 2.387 362 S HA -0.183 4.283 4.470 -0.006 0.000 0.230 362 S C 1.676 176.046 174.600 -0.384 0.000 1.035 362 S CA 1.859 59.823 58.200 -0.392 0.000 1.014 362 S CB -0.559 62.269 63.200 -0.620 0.000 0.836 362 S HN 0.482 nan 8.310 nan 0.000 0.466 363 F N 0.702 120.509 119.950 -0.238 0.000 2.664 363 F HA 0.313 4.836 4.527 -0.006 0.000 0.296 363 F C 2.061 177.751 175.800 -0.183 0.000 1.125 363 F CA 0.290 58.135 58.000 -0.259 0.000 1.444 363 F CB -0.169 38.545 39.000 -0.476 0.000 1.114 363 F HN 0.150 nan 8.300 nan 0.000 0.576 364 A N -1.411 121.370 122.820 -0.065 0.000 2.307 364 A HA -0.045 4.271 4.320 -0.006 0.000 0.218 364 A C 1.497 179.062 177.584 -0.033 0.000 1.228 364 A CA -0.306 51.675 52.037 -0.094 0.000 0.857 364 A CB -1.062 17.805 19.000 -0.222 0.000 0.897 364 A HN 0.671 nan 8.150 nan 0.000 0.495 365 W N 0.995 122.131 121.300 -0.273 0.000 3.388 365 W HA 0.180 4.836 4.660 -0.006 0.000 0.324 365 W C 0.278 176.669 176.519 -0.214 0.000 1.250 365 W CA -0.211 56.983 57.345 -0.252 0.000 1.809 365 W CB 0.072 29.365 29.460 -0.279 0.000 1.083 365 W HN 0.103 nan 8.180 nan 0.000 0.685 366 K N 3.026 123.289 120.400 -0.229 0.000 2.284 366 K HA 0.179 4.496 4.320 -0.006 0.000 0.287 366 K C -2.022 174.396 176.600 -0.302 0.000 1.081 366 K CA -1.460 54.668 56.287 -0.265 0.000 0.910 366 K CB 0.688 33.109 32.500 -0.132 0.000 1.088 366 K HN -0.159 nan 8.250 nan 0.000 0.478 374 E N 0.569 120.722 120.200 -0.077 0.000 2.106 374 E HA -0.064 4.282 4.350 -0.006 0.000 0.192 374 E C 1.349 177.799 176.600 -0.249 0.000 0.984 374 E CA 1.198 57.480 56.400 -0.197 0.000 0.806 374 E CB -0.493 29.022 29.700 -0.309 0.000 0.750 374 E HN 0.631 nan 8.360 nan 0.000 0.458 375 F N 1.568 121.473 119.950 -0.075 0.000 2.416 375 F HA -0.029 4.494 4.527 -0.005 0.000 0.296 375 F C 2.826 178.571 175.800 -0.092 0.000 1.099 375 F CA 1.321 59.281 58.000 -0.067 0.000 1.427 375 F CB -0.212 38.743 39.000 -0.074 0.000 1.079 375 F HN 0.080 nan 8.300 nan 0.000 0.536 376 T N -0.901 113.664 114.554 0.019 0.000 2.770 376 T HA -0.157 4.190 4.350 -0.006 0.000 0.263 376 T C 2.392 177.080 174.700 -0.019 0.000 1.039 376 T CA 1.745 63.796 62.100 -0.081 0.000 1.142 376 T CB -0.539 68.220 68.868 -0.182 0.000 0.868 376 T HN 0.321 nan 8.240 nan 0.000 0.435 377 S N 1.067 116.750 115.700 -0.028 0.000 2.419 377 S HA 0.095 4.561 4.470 -0.006 0.000 0.233 377 S C 2.378 176.991 174.600 0.022 0.000 1.016 377 S CA 1.148 59.343 58.200 -0.008 0.000 0.974 377 S CB -0.747 62.430 63.200 -0.038 0.000 0.786 377 S HN 0.639 nan 8.310 nan 0.000 0.492 378 A N 1.937 124.766 122.820 0.016 0.000 1.898 378 A HA 0.153 4.469 4.320 -0.006 0.000 0.216 378 A C 2.351 179.996 177.584 0.103 0.000 1.181 378 A CA 1.462 53.520 52.037 0.036 0.000 0.620 378 A CB -0.724 18.281 19.000 0.008 0.000 0.819 378 A HN 0.575 nan 8.150 nan 0.000 0.442 379 M N -0.634 119.051 119.600 0.141 0.000 2.117 379 M HA -0.140 4.337 4.480 -0.006 0.000 0.262 379 M C 2.038 178.509 176.300 0.286 0.000 1.065 379 M CA 1.379 56.817 55.300 0.230 0.000 1.114 379 M CB -0.376 32.374 32.600 0.250 0.000 1.361 379 M HN 0.257 nan 8.290 nan 0.000 0.408 380 V N 0.345 120.400 119.914 0.235 0.000 2.515 380 V HA -0.242 3.875 4.120 -0.006 0.000 0.250 380 V C 2.204 178.395 176.094 0.160 0.000 1.058 380 V CA 1.560 63.993 62.300 0.222 0.000 1.064 380 V CB -0.709 31.213 31.823 0.165 0.000 0.675 380 V HN 0.432 nan 8.190 nan 0.000 0.461 381 K N 0.146 120.623 120.400 0.129 0.000 2.057 381 K HA -0.153 4.164 4.320 -0.006 0.000 0.207 381 K C 2.235 178.931 176.600 0.159 0.000 1.049 381 K CA 1.186 57.536 56.287 0.106 0.000 0.931 381 K CB -0.192 32.346 32.500 0.064 0.000 0.714 381 K HN 0.435 nan 8.250 nan 0.000 0.440 382 K N -0.009 120.520 120.400 0.214 0.000 2.097 382 K HA -0.188 4.128 4.320 -0.006 0.000 0.206 382 K C 2.099 178.894 176.600 0.325 0.000 1.049 382 K CA 1.310 57.799 56.287 0.337 0.000 0.933 382 K CB -0.235 32.483 32.500 0.362 0.000 0.717 382 K HN 0.219 nan 8.250 nan 0.000 0.442 383 Y N 1.878 122.214 120.300 0.060 0.000 2.242 383 Y HA -0.183 4.363 4.550 -0.006 0.000 0.291 383 Y C 1.887 177.738 175.900 -0.081 0.000 1.137 383 Y CA 1.131 59.152 58.100 -0.133 0.000 1.181 383 Y CB -0.051 38.032 38.460 -0.629 0.000 0.989 383 Y HN -0.075 nan 8.280 nan 0.000 0.527 384 L N -0.709 120.509 121.223 -0.008 0.000 1.994 384 L HA -0.291 4.046 4.340 -0.006 0.000 0.208 384 L C 2.659 179.505 176.870 -0.040 0.000 1.071 384 L CA 1.894 56.692 54.840 -0.069 0.000 0.745 384 L CB -1.149 40.922 42.059 0.020 0.000 0.892 384 L HN 0.392 nan 8.230 nan 0.000 0.431 385 H N -0.705 118.336 119.070 -0.049 0.000 2.289 385 H HA -0.310 4.242 4.556 -0.006 0.000 0.296 385 H C 2.370 177.633 175.328 -0.107 0.000 1.091 385 H CA 2.502 58.526 56.048 -0.040 0.000 1.274 385 H CB -0.177 29.610 29.762 0.042 0.000 1.364 385 H HN 0.317 nan 8.280 nan 0.000 0.490 386 Y N 1.692 121.739 120.300 -0.422 0.000 2.165 386 Y HA -0.216 4.331 4.550 -0.005 0.000 0.286 386 Y C 2.711 178.436 175.900 -0.291 0.000 1.155 386 Y CA 1.974 59.718 58.100 -0.594 0.000 1.164 386 Y CB -0.143 37.851 38.460 -0.775 0.000 0.978 386 Y HN 0.341 nan 8.280 nan 0.000 0.513 387 I N -1.437 118.962 120.570 -0.285 0.000 3.564 387 I HA -0.008 4.159 4.170 -0.006 0.000 0.294 387 I C 2.198 178.211 176.117 -0.173 0.000 1.289 387 I CA 0.697 61.848 61.300 -0.248 0.000 1.325 387 I CB -0.409 37.383 38.000 -0.348 0.000 1.039 387 I HN 0.162 nan 8.210 nan 0.000 0.474 388 R N 1.248 121.631 120.500 -0.195 0.000 2.073 388 R HA -0.052 4.285 4.340 -0.006 0.000 0.229 388 R C 2.087 178.271 176.300 -0.195 0.000 1.120 388 R CA 1.803 57.810 56.100 -0.155 0.000 0.967 388 R CB 0.051 30.268 30.300 -0.138 0.000 0.862 388 R HN 0.409 nan 8.270 nan 0.000 0.436 389 S N -0.489 115.040 115.700 -0.285 0.000 2.421 389 S HA 0.094 4.561 4.470 -0.006 0.000 0.224 389 S C -0.027 174.192 174.600 -0.635 0.000 1.035 389 S CA 0.427 58.358 58.200 -0.448 0.000 0.953 389 S CB 0.189 63.075 63.200 -0.523 0.000 0.810 389 S HN 0.086 nan 8.310 nan 0.000 0.497 390 F N 2.759 122.415 119.950 -0.490 0.000 2.361 390 F HA 0.345 4.869 4.527 -0.005 0.000 0.364 390 F C 0.209 175.868 175.800 -0.235 0.000 1.120 390 F CA -1.845 55.894 58.000 -0.436 0.000 1.102 390 F CB 0.394 38.902 39.000 -0.820 0.000 1.183 390 F HN -0.087 nan 8.300 nan 0.000 0.476 391 D N 3.429 123.820 120.400 -0.014 0.000 2.586 391 D HA -0.182 4.455 4.640 -0.006 0.000 0.234 391 D C 1.026 177.376 176.300 0.083 0.000 1.132 391 D CA 0.346 54.363 54.000 0.027 0.000 0.860 391 D CB 0.356 41.144 40.800 -0.020 0.000 1.159 391 D HN 0.489 nan 8.370 nan 0.000 0.490 392 F N 3.103 123.069 119.950 0.026 0.000 2.502 392 F HA 0.076 4.599 4.527 -0.006 0.000 0.298 392 F C 1.788 177.695 175.800 0.178 0.000 1.111 392 F CA 0.344 58.393 58.000 0.081 0.000 1.445 392 F CB -0.152 38.872 39.000 0.039 0.000 1.081 392 F HN 0.218 nan 8.300 nan 0.000 0.558 393 K N 0.668 120.691 120.400 -0.628 0.000 2.360 393 K HA -0.107 4.209 4.320 -0.006 0.000 0.201 393 K C 0.697 177.283 176.600 -0.023 0.000 1.046 393 K CA 1.669 57.713 56.287 -0.406 0.000 0.945 393 K CB -0.359 31.918 32.500 -0.372 0.000 0.750 393 K HN 0.539 nan 8.250 nan 0.000 0.464 394 N N -0.886 117.862 118.700 0.080 0.000 2.193 394 N HA 0.045 4.782 4.740 -0.006 0.000 0.210 394 N C -0.765 174.924 175.510 0.298 0.000 1.215 394 N CA -0.305 52.870 53.050 0.209 0.000 0.901 394 N CB 1.230 39.832 38.487 0.193 0.000 1.060 394 N HN -0.188 nan 8.380 nan 0.000 0.508 395 V N 1.863 121.967 119.914 0.317 0.000 2.585 395 V HA 0.058 4.174 4.120 -0.006 0.000 0.296 395 V C 0.090 176.459 176.094 0.458 0.000 1.035 395 V CA -0.090 62.453 62.300 0.405 0.000 1.084 395 V CB 0.413 32.489 31.823 0.422 0.000 0.953 395 V HN 0.267 nan 8.190 nan 0.000 0.483 396 C N 6.111 125.691 119.300 0.465 0.000 2.417 396 C HA 0.637 5.094 4.460 -0.006 0.000 0.324 396 C C -0.017 175.277 174.990 0.507 0.000 1.240 396 C CA -0.849 58.458 59.018 0.481 0.000 1.632 396 C CB 1.057 29.062 27.740 0.442 0.000 2.241 396 C HN 0.817 nan 8.230 nan 0.000 0.499 397 L N 2.823 124.352 121.223 0.510 0.000 2.325 397 L HA 0.740 5.077 4.340 -0.006 0.000 0.279 397 L C 0.063 177.231 176.870 0.497 0.000 1.054 397 L CA 0.733 55.861 54.840 0.480 0.000 0.804 397 L CB 1.417 43.714 42.059 0.398 0.000 1.200 397 L HN 0.710 nan 8.230 nan 0.000 0.436 398 S N 4.010 119.953 115.700 0.406 0.000 2.521 398 S HA 0.808 5.275 4.470 -0.006 0.000 0.295 398 S C -1.045 173.665 174.600 0.184 0.000 1.098 398 S CA -0.548 57.837 58.200 0.308 0.000 0.999 398 S CB 1.029 64.457 63.200 0.381 0.000 1.034 398 S HN 0.495 nan 8.310 nan 0.000 0.483 399 I N 5.222 125.847 120.570 0.093 0.000 2.433 399 I HA 0.611 4.778 4.170 -0.006 0.000 0.292 399 I C -0.419 175.639 176.117 -0.098 0.000 1.001 399 I CA -0.678 60.580 61.300 -0.070 0.000 1.119 399 I CB 0.927 38.932 38.000 0.008 0.000 1.289 399 I HN 0.710 nan 8.210 nan 0.000 0.438 400 I N 4.091 124.571 120.570 -0.151 0.000 2.512 400 I HA 0.699 4.865 4.170 -0.006 0.000 0.287 400 I C 0.394 176.189 176.117 -0.537 0.000 1.069 400 I CA -0.427 60.713 61.300 -0.266 0.000 1.056 400 I CB 2.092 40.047 38.000 -0.076 0.000 1.229 400 I HN 0.733 nan 8.210 nan 0.000 0.429 401 G N 5.171 113.377 108.800 -0.990 0.000 2.481 401 G HA2 0.828 4.785 3.960 -0.006 0.000 0.315 401 G HA3 0.828 4.785 3.960 -0.006 0.000 0.315 401 G C -1.510 172.605 174.900 -1.308 0.000 1.231 401 G CA -0.399 43.722 45.100 -1.631 0.000 0.968 401 G HN 0.360 nan 8.290 nan 0.000 0.482 402 F N -0.156 119.514 119.950 -0.467 0.000 2.561 402 F HA 0.534 5.064 4.527 0.005 0.000 0.313 402 F C 0.142 175.873 175.800 -0.115 0.000 1.126 402 F CA -0.725 57.144 58.000 -0.218 0.000 0.918 402 F CB 2.757 41.689 39.000 -0.114 0.000 1.199 402 F HN 0.329 nan 8.300 nan 0.000 0.444 403 E N 1.150 121.386 120.200 0.060 0.000 2.317 403 E HA 0.800 5.146 4.350 -0.006 0.000 0.270 403 E C -0.228 176.396 176.600 0.039 0.000 0.885 403 E CA -1.051 55.410 56.400 0.100 0.000 0.760 403 E CB 2.899 32.700 29.700 0.168 0.000 1.227 403 E HN 0.905 nan 8.360 nan 0.000 0.434 404 G N 1.709 110.554 108.800 0.074 0.000 2.340 404 G HA2 0.025 3.982 3.960 -0.006 0.000 0.282 404 G HA3 0.025 3.982 3.960 -0.006 0.000 0.282 404 G C -3.085 171.846 174.900 0.053 0.000 1.312 404 G CA -1.136 43.990 45.100 0.045 0.000 0.942 404 G HN 0.319 nan 8.290 nan 0.000 0.495 405 P HA 0.194 nan 4.420 nan 0.000 0.265 405 P C 0.863 178.182 177.300 0.033 0.000 1.193 405 P CA 0.065 63.188 63.100 0.038 0.000 0.765 405 P CB 1.064 32.783 31.700 0.031 0.000 0.823 406 K N 3.845 124.265 120.400 0.033 0.000 2.077 406 K HA -0.279 4.038 4.320 -0.006 0.000 0.213 406 K C 1.442 178.055 176.600 0.022 0.000 1.051 406 K CA 1.995 58.297 56.287 0.025 0.000 0.929 406 K CB -0.146 32.368 32.500 0.024 0.000 0.715 406 K HN 0.264 nan 8.250 nan 0.000 0.451 407 K N -0.028 120.387 120.400 0.025 0.000 2.063 407 K HA -0.140 4.177 4.320 -0.006 0.000 0.208 407 K C 2.048 178.690 176.600 0.071 0.000 1.048 407 K CA 1.692 57.999 56.287 0.032 0.000 0.928 407 K CB -0.067 32.443 32.500 0.016 0.000 0.713 407 K HN 0.034 nan 8.250 nan 0.000 0.442 408 V N 0.727 120.684 119.914 0.071 0.000 2.270 408 V HA -0.206 3.910 4.120 -0.006 0.000 0.245 408 V C 2.262 178.435 176.094 0.133 0.000 1.043 408 V CA 1.409 63.786 62.300 0.129 0.000 1.014 408 V CB -0.320 31.524 31.823 0.034 0.000 0.645 408 V HN 0.072 nan 8.190 nan 0.000 0.447 409 V N 0.460 120.388 119.914 0.023 0.000 2.287 409 V HA -0.299 3.818 4.120 -0.006 0.000 0.248 409 V C 2.323 178.332 176.094 -0.142 0.000 1.053 409 V CA 2.345 64.620 62.300 -0.042 0.000 1.027 409 V CB -0.762 31.056 31.823 -0.009 0.000 0.646 409 V HN 0.559 nan 8.190 nan 0.000 0.447 410 D N -0.650 119.704 120.400 -0.077 0.000 2.104 410 D HA -0.186 4.451 4.640 -0.006 0.000 0.194 410 D C 1.856 178.077 176.300 -0.132 0.000 0.994 410 D CA 1.395 55.318 54.000 -0.129 0.000 0.830 410 D CB -0.352 40.418 40.800 -0.049 0.000 0.959 410 D HN 0.472 nan 8.370 nan 0.000 0.452 411 F N 1.163 121.047 119.950 -0.111 0.000 2.113 411 F HA -0.163 4.351 4.527 -0.022 0.000 0.297 411 F C 2.414 178.116 175.800 -0.163 0.000 1.103 411 F CA 1.607 59.541 58.000 -0.110 0.000 1.248 411 F CB -0.273 38.699 39.000 -0.046 0.000 0.999 411 F HN 0.083 nan 8.300 nan 0.000 0.475 412 H N -0.349 118.552 119.070 -0.280 0.000 2.321 412 H HA -0.131 4.419 4.556 -0.010 0.000 0.300 412 H C 2.514 177.479 175.328 -0.605 0.000 1.087 412 H CA 1.516 57.364 56.048 -0.333 0.000 1.319 412 H CB -0.291 29.463 29.762 -0.015 0.000 1.379 412 H HN 0.218 nan 8.280 nan 0.000 0.501 413 R N 0.813 120.765 120.500 -0.912 0.000 2.083 413 R HA -0.150 4.186 4.340 -0.006 0.000 0.237 413 R C 2.625 178.263 176.300 -1.102 0.000 1.137 413 R CA 2.104 57.293 56.100 -1.518 0.000 0.951 413 R CB -0.462 28.932 30.300 -1.509 0.000 0.851 413 R HN 0.395 nan 8.270 nan 0.000 0.434 414 T N -1.514 112.603 114.554 -0.728 0.000 2.777 414 T HA -0.114 4.232 4.350 -0.006 0.000 0.266 414 T C 2.071 176.530 174.700 -0.401 0.000 1.040 414 T CA 1.893 63.694 62.100 -0.498 0.000 1.141 414 T CB -0.320 68.351 68.868 -0.327 0.000 0.868 414 T HN 0.266 nan 8.240 nan 0.000 0.444 415 S N 0.028 115.416 115.700 -0.520 0.000 2.353 415 S HA -0.101 4.366 4.470 -0.006 0.000 0.222 415 S C 2.084 176.536 174.600 -0.248 0.000 1.035 415 S CA 1.710 59.648 58.200 -0.438 0.000 1.025 415 S CB -0.781 62.032 63.200 -0.645 0.000 0.902 415 S HN 0.458 nan 8.310 nan 0.000 0.440 416 V N 1.430 121.222 119.914 -0.202 0.000 2.358 416 V HA -0.078 4.039 4.120 -0.006 0.000 0.246 416 V C 2.222 178.354 176.094 0.064 0.000 1.047 416 V CA 1.602 63.890 62.300 -0.020 0.000 1.035 416 V CB -0.888 31.052 31.823 0.194 0.000 0.658 416 V HN 0.463 nan 8.190 nan 0.000 0.452 417 F N 0.973 120.774 119.950 -0.248 0.000 2.171 417 F HA -0.141 4.388 4.527 0.004 0.000 0.300 417 F C 2.286 177.962 175.800 -0.206 0.000 1.090 417 F CA 1.445 59.288 58.000 -0.261 0.000 1.293 417 F CB -1.139 37.724 39.000 -0.227 0.000 1.013 417 F HN 0.344 nan 8.300 nan 0.000 0.486 418 D N 0.395 120.801 120.400 0.010 0.000 2.092 418 D HA -0.196 4.441 4.640 -0.006 0.000 0.193 418 D C 2.211 178.480 176.300 -0.052 0.000 0.994 418 D CA 1.488 55.464 54.000 -0.039 0.000 0.828 418 D CB -0.225 40.531 40.800 -0.073 0.000 0.963 418 D HN 0.261 nan 8.370 nan 0.000 0.450 419 I N 0.006 120.536 120.570 -0.066 0.000 2.226 419 I HA -0.237 3.930 4.170 -0.006 0.000 0.245 419 I C 2.399 178.481 176.117 -0.059 0.000 1.100 419 I CA 0.667 61.928 61.300 -0.064 0.000 1.374 419 I CB -0.269 37.685 38.000 -0.076 0.000 1.057 419 I HN 0.156 nan 8.210 nan 0.000 0.413 420 L N 0.480 121.639 121.223 -0.108 0.000 2.042 420 L HA -0.241 4.095 4.340 -0.006 0.000 0.210 420 L C 2.866 179.660 176.870 -0.127 0.000 1.076 420 L CA 1.853 56.591 54.840 -0.171 0.000 0.749 420 L CB -0.810 40.927 42.059 -0.536 0.000 0.893 420 L HN 0.395 nan 8.230 nan 0.000 0.432 421 S N -0.097 115.533 115.700 -0.116 0.000 2.383 421 S HA -0.234 4.233 4.470 -0.006 0.000 0.229 421 S C 1.874 176.468 174.600 -0.009 0.000 1.030 421 S CA 1.129 59.292 58.200 -0.062 0.000 1.002 421 S CB -0.398 62.775 63.200 -0.045 0.000 0.829 421 S HN 0.385 nan 8.310 nan 0.000 0.467 422 K N 1.309 121.706 120.400 -0.005 0.000 2.515 422 K HA 0.151 4.468 4.320 -0.006 0.000 0.196 422 K C 0.612 177.246 176.600 0.058 0.000 1.038 422 K CA 0.631 56.928 56.287 0.017 0.000 0.967 422 K CB -0.134 32.363 32.500 -0.005 0.000 0.780 422 K HN 0.414 nan 8.250 nan 0.000 0.483 423 N N 0.024 118.780 118.700 0.094 0.000 2.351 423 N HA 0.133 4.869 4.740 -0.006 0.000 0.254 423 N C -0.571 175.117 175.510 0.297 0.000 1.241 423 N CA 0.451 53.627 53.050 0.209 0.000 0.883 423 N CB 1.576 40.188 38.487 0.207 0.000 1.202 423 N HN 0.052 nan 8.380 nan 0.000 0.512 424 A N -0.033 122.874 122.820 0.144 0.000 2.860 424 A HA -0.207 4.109 4.320 -0.006 0.000 0.267 424 A C 0.693 178.235 177.584 -0.071 0.000 1.421 424 A CA 0.887 52.961 52.037 0.061 0.000 0.831 424 A CB -2.043 16.977 19.000 0.032 0.000 1.041 424 A HN 0.449 nan 8.150 nan 0.000 0.623 425 A N -0.959 121.743 122.820 -0.196 0.000 2.407 425 A HA 0.624 4.940 4.320 -0.006 0.000 0.248 425 A C -0.266 177.169 177.584 -0.249 0.000 1.082 425 A CA 0.524 52.215 52.037 -0.576 0.000 0.785 425 A CB 0.154 18.699 19.000 -0.758 0.000 1.020 425 A HN 1.637 nan 8.150 nan 0.000 0.489 426 F N 2.180 121.849 119.950 -0.468 0.000 2.445 426 F HA 0.556 5.081 4.527 -0.003 0.000 0.348 426 F C 0.739 176.331 175.800 -0.346 0.000 1.125 426 F CA -0.474 57.285 58.000 -0.403 0.000 0.983 426 F CB 1.047 39.585 39.000 -0.771 0.000 1.198 426 F HN 0.710 nan 8.300 nan 0.000 0.436 427 G N 6.300 114.673 108.800 -0.712 0.000 2.313 427 G HA2 0.179 4.135 3.960 -0.006 0.000 0.250 427 G HA3 0.179 4.135 3.960 -0.006 0.000 0.250 427 G C 0.401 174.827 174.900 -0.791 0.000 1.281 427 G CA -0.387 44.146 45.100 -0.946 0.000 0.917 427 G HN 0.870 nan 8.290 nan 0.000 0.501 428 L N 2.454 123.310 121.223 -0.612 0.000 2.592 428 L HA 0.266 4.603 4.340 -0.006 0.000 0.227 428 L C 1.781 178.600 176.870 -0.085 0.000 1.127 428 L CA 0.631 55.361 54.840 -0.182 0.000 0.884 428 L CB -0.671 41.428 42.059 0.067 0.000 1.065 428 L HN 0.998 nan 8.230 nan 0.000 0.457 429 G N 0.146 108.813 108.800 -0.221 0.000 2.642 429 G HA2 -0.258 3.699 3.960 -0.006 0.000 0.231 429 G HA3 -0.258 3.699 3.960 -0.006 0.000 0.231 429 G C -0.346 174.662 174.900 0.181 0.000 1.338 429 G CA -0.138 44.976 45.100 0.022 0.000 0.883 429 G HN 0.251 nan 8.290 nan 0.000 0.570 430 S N -1.384 114.450 115.700 0.224 0.000 2.667 430 S HA 0.971 5.438 4.470 -0.006 0.000 0.292 430 S C 0.069 174.746 174.600 0.128 0.000 1.126 430 S CA 0.805 59.094 58.200 0.149 0.000 0.881 430 S CB 1.492 64.555 63.200 -0.228 0.000 1.132 430 S HN 2.438 nan 8.310 nan 0.000 0.492 431 A N 2.215 125.072 122.820 0.062 0.000 2.479 431 A HA 0.919 5.235 4.320 -0.006 0.000 0.296 431 A C -2.892 174.444 177.584 -0.413 0.000 1.121 431 A CA -1.734 50.022 52.037 -0.468 0.000 0.743 431 A CB 0.948 19.728 19.000 -0.366 0.000 1.323 431 A HN 0.645 nan 8.150 nan 0.000 0.415 432 P HA 0.456 nan 4.420 nan 0.000 0.272 432 P C 0.751 177.946 177.300 -0.176 0.000 1.223 432 P CA 1.441 64.361 63.100 -0.300 0.000 0.784 432 P CB 0.899 32.434 31.700 -0.275 0.000 0.923 433 G N 1.855 110.597 108.800 -0.096 0.000 2.545 433 G HA2 -0.231 3.726 3.960 -0.006 0.000 0.240 433 G HA3 -0.231 3.726 3.960 -0.006 0.000 0.240 433 G C 0.126 174.955 174.900 -0.119 0.000 1.172 433 G CA 0.517 45.563 45.100 -0.090 0.000 0.949 433 G HN 0.723 nan 8.290 nan 0.000 0.574 434 K N -1.482 118.800 120.400 -0.197 0.000 2.582 434 K HA 0.239 4.555 4.320 -0.006 0.000 0.191 434 K C 1.745 178.179 176.600 -0.276 0.000 1.593 434 K CA 1.049 57.091 56.287 -0.409 0.000 1.040 434 K CB -0.163 32.088 32.500 -0.415 0.000 1.374 434 K HN 0.404 nan 8.250 nan 0.000 0.608 435 T N 0.221 114.659 114.554 -0.194 0.000 2.946 435 T HA -0.159 4.188 4.350 -0.006 0.000 0.271 435 T C 1.043 175.635 174.700 -0.179 0.000 1.104 435 T CA 1.270 63.260 62.100 -0.182 0.000 1.114 435 T CB -0.203 68.546 68.868 -0.197 0.000 0.867 435 T HN 0.331 nan 8.240 nan 0.000 0.513 436 W N 1.658 122.834 121.300 -0.207 0.000 2.292 436 W HA -0.184 4.474 4.660 -0.004 0.000 0.330 436 W C 2.834 179.235 176.519 -0.196 0.000 1.264 436 W CA 0.999 58.248 57.345 -0.161 0.000 1.235 436 W CB -0.559 28.852 29.460 -0.082 0.000 1.164 436 W HN 0.155 nan 8.180 nan 0.000 0.461 437 A N -0.242 122.580 122.820 0.003 0.000 2.172 437 A HA -0.124 4.192 4.320 -0.006 0.000 0.216 437 A C 1.459 178.822 177.584 -0.369 0.000 1.154 437 A CA 1.283 53.229 52.037 -0.152 0.000 0.701 437 A CB -0.589 18.282 19.000 -0.214 0.000 0.789 437 A HN 0.458 nan 8.150 nan 0.000 0.465 438 E N -0.550 119.435 120.200 -0.358 0.000 2.465 438 E HA 0.002 4.348 4.350 -0.006 0.000 0.191 438 E C 1.433 177.819 176.600 -0.356 0.000 1.053 438 E CA -0.238 55.836 56.400 -0.544 0.000 0.869 438 E CB 0.178 29.780 29.700 -0.163 0.000 0.977 438 E HN 0.394 nan 8.360 nan 0.000 0.483 439 K N 2.098 122.354 120.400 -0.240 0.000 2.167 439 K HA -0.093 4.223 4.320 -0.006 0.000 0.203 439 K C 1.890 178.376 176.600 -0.190 0.000 1.052 439 K CA 0.638 56.856 56.287 -0.115 0.000 0.956 439 K CB 0.141 32.580 32.500 -0.102 0.000 0.735 439 K HN 0.152 nan 8.250 nan 0.000 0.451 440 R N -0.706 119.631 120.500 -0.272 0.000 2.159 440 R HA -0.142 4.194 4.340 -0.006 0.000 0.237 440 R C 1.978 178.245 176.300 -0.055 0.000 1.131 440 R CA 1.240 57.196 56.100 -0.240 0.000 0.982 440 R CB -0.940 29.172 30.300 -0.313 0.000 0.868 440 R HN 0.303 nan 8.270 nan 0.000 0.453 441 Y N 1.474 121.793 120.300 0.032 0.000 2.293 441 Y HA -0.133 4.414 4.550 -0.006 0.000 0.291 441 Y C 1.548 177.596 175.900 0.247 0.000 1.137 441 Y CA 0.269 58.470 58.100 0.169 0.000 1.202 441 Y CB 0.016 38.635 38.460 0.265 0.000 0.990 441 Y HN 0.089 nan 8.280 nan 0.000 0.537 442 D N 0.078 120.679 120.400 0.335 0.000 2.317 442 D HA -0.069 4.568 4.640 -0.006 0.000 0.211 442 D C 2.034 178.394 176.300 0.100 0.000 0.966 442 D CA 0.520 54.748 54.000 0.379 0.000 0.876 442 D CB -0.149 40.861 40.800 0.350 0.000 0.927 442 D HN 0.311 nan 8.370 nan 0.000 0.519 443 L N 1.234 122.377 121.223 -0.133 0.000 2.013 443 L HA -0.154 4.183 4.340 -0.006 0.000 0.212 443 L C -0.459 176.305 176.870 -0.176 0.000 1.073 443 L CA 1.379 56.083 54.840 -0.227 0.000 0.753 443 L CB -1.701 40.238 42.059 -0.201 0.000 0.890 443 L HN 0.113 nan 8.230 nan 0.000 0.432 444 P HA -0.205 nan 4.420 nan 0.000 0.219 444 P C 1.208 178.373 177.300 -0.224 0.000 1.146 444 P CA 1.564 64.370 63.100 -0.490 0.000 0.808 444 P CB -0.092 30.784 31.700 -1.374 0.000 0.779 445 Y N -0.042 120.269 120.300 0.018 0.000 2.242 445 Y HA -0.102 4.445 4.550 -0.006 0.000 0.291 445 Y C 2.542 178.540 175.900 0.163 0.000 1.137 445 Y CA 0.796 59.008 58.100 0.188 0.000 1.181 445 Y CB -1.080 37.540 38.460 0.266 0.000 0.989 445 Y HN -0.154 nan 8.280 nan 0.000 0.527 446 I N -0.208 120.485 120.570 0.205 0.000 2.394 446 I HA -0.279 3.888 4.170 -0.006 0.000 0.251 446 I C 2.566 178.801 176.117 0.197 0.000 1.136 446 I CA 1.234 62.635 61.300 0.168 0.000 1.425 446 I CB -0.438 37.549 38.000 -0.021 0.000 1.079 446 I HN 0.109 nan 8.210 nan 0.000 0.425 447 R N 1.407 121.969 120.500 0.103 0.000 2.091 447 R HA -0.215 4.121 4.340 -0.006 0.000 0.238 447 R C 1.794 178.168 176.300 0.123 0.000 1.136 447 R CA 2.151 58.302 56.100 0.086 0.000 0.959 447 R CB -0.223 30.082 30.300 0.009 0.000 0.856 447 R HN 0.302 nan 8.270 nan 0.000 0.437 448 D N -0.144 120.345 120.400 0.148 0.000 2.144 448 D HA -0.192 4.444 4.640 -0.006 0.000 0.199 448 D C 1.586 178.002 176.300 0.193 0.000 0.984 448 D CA 1.104 55.187 54.000 0.139 0.000 0.834 448 D CB -0.342 40.554 40.800 0.161 0.000 0.955 448 D HN 0.254 nan 8.370 nan 0.000 0.465 449 F N 1.278 121.333 119.950 0.174 0.000 2.171 449 F HA -0.105 4.419 4.527 -0.005 0.000 0.300 449 F C 2.119 178.080 175.800 0.268 0.000 1.090 449 F CA 0.957 59.104 58.000 0.246 0.000 1.293 449 F CB -0.061 39.087 39.000 0.247 0.000 1.013 449 F HN -0.124 nan 8.300 nan 0.000 0.486 450 L N -0.307 121.070 121.223 0.256 0.000 2.027 450 L HA -0.230 4.106 4.340 -0.006 0.000 0.206 450 L C 2.447 179.346 176.870 0.048 0.000 1.074 450 L CA 1.144 56.069 54.840 0.142 0.000 0.745 450 L CB -0.879 41.267 42.059 0.145 0.000 0.898 450 L HN 0.196 nan 8.230 nan 0.000 0.433 451 L N -0.326 120.922 121.223 0.042 0.000 2.131 451 L HA -0.230 4.107 4.340 -0.006 0.000 0.210 451 L C 1.967 178.777 176.870 -0.100 0.000 1.092 451 L CA 0.980 55.821 54.840 0.002 0.000 0.759 451 L CB -0.543 41.508 42.059 -0.013 0.000 0.903 451 L HN 0.290 nan 8.230 nan 0.000 0.435 452 D N -1.218 119.062 120.400 -0.201 0.000 2.312 452 D HA -0.084 4.552 4.640 -0.006 0.000 0.211 452 D C 0.578 176.413 176.300 -0.775 0.000 0.964 452 D CA 1.082 54.811 54.000 -0.452 0.000 0.877 452 D CB 0.002 40.485 40.800 -0.528 0.000 0.924 452 D HN 0.438 nan 8.370 nan 0.000 0.515 453 H N -0.578 118.339 119.070 -0.255 0.000 2.591 453 H HA 0.229 4.781 4.556 -0.006 0.000 0.241 453 H C -0.170 175.098 175.328 -0.100 0.000 1.292 453 H CA -0.411 55.504 56.048 -0.223 0.000 1.022 453 H CB 0.034 29.574 29.762 -0.370 0.000 1.875 453 H HN -0.202 nan 8.280 nan 0.000 0.570 454 N N 0.582 119.280 118.700 -0.003 0.000 2.776 454 N HA -0.182 4.555 4.740 -0.006 0.000 0.250 454 N C -0.994 174.579 175.510 0.105 0.000 1.112 454 N CA 0.858 53.940 53.050 0.054 0.000 0.733 454 N CB -0.773 37.736 38.487 0.037 0.000 1.097 454 N HN 0.528 nan 8.380 nan 0.000 0.558 455 M N -0.259 119.409 119.600 0.113 0.000 2.658 455 M HA 0.656 5.132 4.480 -0.006 0.000 0.295 455 M C -0.821 175.607 176.300 0.213 0.000 1.248 455 M CA -0.726 54.633 55.300 0.098 0.000 0.843 455 M CB 2.275 34.898 32.600 0.037 0.000 1.749 455 M HN 0.250 nan 8.290 nan 0.000 0.464 456 W N 0.318 121.686 121.300 0.114 0.000 3.062 456 W HA 0.848 5.504 4.660 -0.006 0.000 0.336 456 W C -2.560 174.012 176.519 0.088 0.000 1.224 456 W CA -1.083 56.317 57.345 0.092 0.000 1.159 456 W CB 0.760 30.329 29.460 0.182 0.000 1.454 456 W HN 0.567 nan 8.180 nan 0.000 0.569 457 V N 1.926 122.058 119.914 0.364 0.000 2.817 457 V HA 0.446 4.562 4.120 -0.006 0.000 0.303 457 V C -1.758 174.416 176.094 0.133 0.000 1.151 457 V CA -0.014 62.371 62.300 0.141 0.000 0.929 457 V CB 1.897 33.745 31.823 0.041 0.000 1.030 457 V HN 0.744 nan 8.190 nan 0.000 0.427 458 D N 2.472 122.787 120.400 -0.142 0.000 2.614 458 D HA 0.806 5.443 4.640 -0.006 0.000 0.264 458 D C -1.089 174.702 176.300 -0.848 0.000 1.092 458 D CA 0.228 54.007 54.000 -0.369 0.000 1.071 458 D CB 2.579 43.270 40.800 -0.181 0.000 1.443 458 D HN 0.851 nan 8.370 nan 0.000 0.528 459 V N -2.322 117.293 119.914 -0.499 0.000 3.078 459 V HA 1.033 5.150 4.120 -0.006 0.000 0.311 459 V C -1.235 174.865 176.094 0.010 0.000 1.138 459 V CA -0.845 61.275 62.300 -0.299 0.000 1.007 459 V CB 1.239 32.900 31.823 -0.271 0.000 1.045 459 V HN 0.776 nan 8.190 nan 0.000 0.432 460 A N 1.964 124.826 122.820 0.071 0.000 2.520 460 A HA 0.866 5.183 4.320 -0.006 0.000 0.298 460 A C -0.926 176.624 177.584 -0.057 0.000 1.051 460 A CA -0.450 51.636 52.037 0.080 0.000 0.690 460 A CB 1.926 21.058 19.000 0.220 0.000 1.281 460 A HN 1.195 nan 8.150 nan 0.000 0.402 461 E N 0.769 120.941 120.200 -0.047 0.000 2.248 461 E HA 0.691 5.038 4.350 -0.006 0.000 0.267 461 E C -1.144 175.512 176.600 0.094 0.000 0.877 461 E CA -0.329 56.062 56.400 -0.016 0.000 0.759 461 E CB 2.058 31.765 29.700 0.011 0.000 1.182 461 E HN 0.639 nan 8.360 nan 0.000 0.418 462 T N 1.733 116.358 114.554 0.118 0.000 2.900 462 T HA 0.390 4.737 4.350 -0.006 0.000 0.303 462 T C -1.166 173.595 174.700 0.101 0.000 1.142 462 T CA -0.412 61.763 62.100 0.124 0.000 1.007 462 T CB 1.770 70.746 68.868 0.179 0.000 1.156 462 T HN 0.391 nan 8.240 nan 0.000 0.490 463 T N 2.481 117.085 114.554 0.084 0.000 2.799 463 T HA 0.676 5.023 4.350 -0.006 0.000 0.286 463 T C -0.852 173.915 174.700 0.113 0.000 0.973 463 T CA -0.461 61.691 62.100 0.086 0.000 1.035 463 T CB 1.194 70.060 68.868 -0.004 0.000 0.932 463 T HN 0.537 nan 8.240 nan 0.000 0.469 464 V N 3.239 123.233 119.914 0.133 0.000 2.932 464 V HA 0.665 4.782 4.120 -0.006 0.000 0.307 464 V C -0.118 175.994 176.094 0.030 0.000 1.147 464 V CA -0.784 61.574 62.300 0.098 0.000 0.951 464 V CB 2.484 34.358 31.823 0.085 0.000 1.031 464 V HN 1.062 nan 8.190 nan 0.000 0.426 465 S N 4.727 120.442 115.700 0.026 0.000 2.593 465 S HA 0.268 4.734 4.470 -0.006 0.000 0.269 465 S C 0.779 175.286 174.600 -0.157 0.000 1.334 465 S CA 0.167 58.305 58.200 -0.103 0.000 1.015 465 S CB 0.397 63.603 63.200 0.009 0.000 0.912 465 S HN 0.714 nan 8.310 nan 0.000 0.541 466 Y N 1.061 121.291 120.300 -0.116 0.000 2.207 466 Y HA -0.173 4.374 4.550 -0.006 0.000 0.287 466 Y C 2.846 178.714 175.900 -0.055 0.000 1.156 466 Y CA 1.399 59.432 58.100 -0.112 0.000 1.182 466 Y CB -0.771 37.598 38.460 -0.153 0.000 0.979 466 Y HN 0.860 nan 8.280 nan 0.000 0.521 467 A N 0.180 123.068 122.820 0.112 0.000 1.978 467 A HA -0.197 4.120 4.320 -0.006 0.000 0.220 467 A C 1.781 179.419 177.584 0.091 0.000 1.170 467 A CA 2.006 54.094 52.037 0.084 0.000 0.636 467 A CB -0.397 18.643 19.000 0.066 0.000 0.810 467 A HN 0.443 nan 8.150 nan 0.000 0.448 468 N N -1.126 117.629 118.700 0.092 0.000 2.250 468 N HA 0.056 4.793 4.740 -0.006 0.000 0.190 468 N C 1.348 176.899 175.510 0.069 0.000 1.116 468 N CA 0.335 53.458 53.050 0.121 0.000 0.881 468 N CB 0.145 38.730 38.487 0.163 0.000 1.006 468 N HN 0.381 nan 8.380 nan 0.000 0.491 469 L N 1.845 123.108 121.223 0.067 0.000 1.971 469 L HA -0.186 4.150 4.340 -0.006 0.000 0.215 469 L C 1.934 178.898 176.870 0.156 0.000 1.072 469 L CA 2.022 56.912 54.840 0.082 0.000 0.758 469 L CB -0.662 41.431 42.059 0.057 0.000 0.889 469 L HN 0.077 nan 8.230 nan 0.000 0.433 470 Q N -1.320 118.583 119.800 0.172 0.000 2.172 470 Q HA -0.135 4.201 4.340 -0.006 0.000 0.200 470 Q C 2.024 178.179 176.000 0.258 0.000 0.964 470 Q CA 1.959 57.944 55.803 0.304 0.000 0.855 470 Q CB -0.182 28.701 28.738 0.243 0.000 0.918 470 Q HN 0.813 nan 8.270 nan 0.000 0.444 471 T N -0.445 114.160 114.554 0.084 0.000 2.777 471 T HA -0.139 4.207 4.350 -0.006 0.000 0.266 471 T C 1.782 176.256 174.700 -0.376 0.000 1.040 471 T CA 0.938 63.010 62.100 -0.047 0.000 1.141 471 T CB -0.349 68.554 68.868 0.057 0.000 0.868 471 T HN 0.172 nan 8.240 nan 0.000 0.444 472 L N 0.045 120.907 121.223 -0.602 0.000 2.017 472 L HA 0.107 4.443 4.340 -0.006 0.000 0.208 472 L C 2.341 179.158 176.870 -0.088 0.000 1.073 472 L CA 1.664 56.076 54.840 -0.712 0.000 0.745 472 L CB -1.188 40.641 42.059 -0.383 0.000 0.894 472 L HN 0.516 nan 8.230 nan 0.000 0.432 473 W N 1.017 122.284 121.300 -0.056 0.000 2.333 473 W HA -0.269 4.388 4.660 -0.004 0.000 0.316 473 W C 2.698 179.214 176.519 -0.005 0.000 1.215 473 W CA 2.675 60.047 57.345 0.045 0.000 1.278 473 W CB -0.354 29.081 29.460 -0.043 0.000 1.154 473 W HN 0.158 nan 8.180 nan 0.000 0.486 474 K N -0.149 120.136 120.400 -0.191 0.000 2.026 474 K HA -0.239 4.077 4.320 -0.006 0.000 0.208 474 K C 1.906 178.338 176.600 -0.279 0.000 1.048 474 K CA 1.983 58.010 56.287 -0.433 0.000 0.929 474 K CB -0.682 31.716 32.500 -0.170 0.000 0.713 474 K HN 0.073 nan 8.250 nan 0.000 0.439 475 D N 0.192 120.491 120.400 -0.167 0.000 2.097 475 D HA -0.106 4.530 4.640 -0.006 0.000 0.195 475 D C 1.692 177.925 176.300 -0.111 0.000 0.989 475 D CA 1.501 55.447 54.000 -0.090 0.000 0.827 475 D CB -0.115 40.686 40.800 0.001 0.000 0.966 475 D HN 0.283 nan 8.370 nan 0.000 0.456 476 A N 0.730 123.452 122.820 -0.163 0.000 1.865 476 A HA -0.231 4.085 4.320 -0.006 0.000 0.217 476 A C 2.198 179.645 177.584 -0.228 0.000 1.191 476 A CA 2.037 53.922 52.037 -0.253 0.000 0.623 476 A CB -0.573 18.127 19.000 -0.500 0.000 0.826 476 A HN 0.257 nan 8.150 nan 0.000 0.444 477 K N -0.615 119.642 120.400 -0.238 0.000 2.009 477 K HA -0.207 4.110 4.320 -0.006 0.000 0.210 477 K C 2.407 178.944 176.600 -0.105 0.000 1.049 477 K CA 1.875 58.039 56.287 -0.204 0.000 0.929 477 K CB -0.261 32.007 32.500 -0.387 0.000 0.714 477 K HN 0.624 nan 8.250 nan 0.000 0.440 478 Q N -0.121 119.595 119.800 -0.140 0.000 2.084 478 Q HA -0.129 4.208 4.340 -0.006 0.000 0.202 478 Q C 2.152 178.139 176.000 -0.022 0.000 0.978 478 Q CA 1.767 57.523 55.803 -0.078 0.000 0.844 478 Q CB -0.120 28.563 28.738 -0.092 0.000 0.898 478 Q HN 0.316 nan 8.270 nan 0.000 0.426 479 T N 0.808 115.348 114.554 -0.024 0.000 2.737 479 T HA -0.153 4.193 4.350 -0.006 0.000 0.265 479 T C 1.369 176.090 174.700 0.036 0.000 1.038 479 T CA 1.131 63.227 62.100 -0.007 0.000 1.144 479 T CB -0.397 68.453 68.868 -0.029 0.000 0.866 479 T HN 0.256 nan 8.240 nan 0.000 0.434 480 F N 1.826 121.725 119.950 -0.085 0.000 2.095 480 F HA -0.154 4.370 4.527 -0.005 0.000 0.298 480 F C 2.227 178.131 175.800 0.174 0.000 1.104 480 F CA 1.011 59.012 58.000 0.003 0.000 1.232 480 F CB -0.602 38.351 39.000 -0.078 0.000 0.987 480 F HN -0.091 nan 8.300 nan 0.000 0.475 481 V N 0.395 120.396 119.914 0.145 0.000 2.307 481 V HA -0.293 3.824 4.120 -0.006 0.000 0.245 481 V C 2.391 178.504 176.094 0.033 0.000 1.045 481 V CA 2.248 64.600 62.300 0.088 0.000 1.024 481 V CB -0.751 31.136 31.823 0.108 0.000 0.651 481 V HN 0.252 nan 8.190 nan 0.000 0.449 482 K N 0.103 120.512 120.400 0.016 0.000 2.063 482 K HA -0.262 4.055 4.320 -0.006 0.000 0.208 482 K C 2.133 178.709 176.600 -0.039 0.000 1.048 482 K CA 2.001 58.285 56.287 -0.006 0.000 0.928 482 K CB -0.594 31.902 32.500 -0.007 0.000 0.713 482 K HN 0.644 nan 8.250 nan 0.000 0.442 483 H N -0.872 118.085 119.070 -0.187 0.000 2.321 483 H HA -0.174 4.379 4.556 -0.006 0.000 0.295 483 H C 1.478 176.565 175.328 -0.402 0.000 1.102 483 H CA 2.651 58.497 56.048 -0.337 0.000 1.266 483 H CB -0.416 29.048 29.762 -0.497 0.000 1.363 483 H HN 0.299 nan 8.280 nan 0.000 0.492 484 F N 0.391 120.162 119.950 -0.300 0.000 2.187 484 F HA 0.008 4.531 4.527 -0.006 0.000 0.295 484 F C 2.766 178.460 175.800 -0.177 0.000 1.091 484 F CA 0.963 58.791 58.000 -0.287 0.000 1.308 484 F CB -0.250 38.604 39.000 -0.242 0.000 1.030 484 F HN 0.078 nan 8.300 nan 0.000 0.487 485 K N 0.698 121.128 120.400 0.051 0.000 2.089 485 K HA -0.250 4.066 4.320 -0.006 0.000 0.210 485 K C 1.401 177.989 176.600 -0.020 0.000 1.048 485 K CA 2.170 58.468 56.287 0.018 0.000 0.926 485 K CB -0.429 32.078 32.500 0.012 0.000 0.714 485 K HN 0.184 nan 8.250 nan 0.000 0.448 486 D N 0.632 120.994 120.400 -0.064 0.000 2.221 486 D HA -0.144 4.492 4.640 -0.006 0.000 0.204 486 D C 1.449 177.700 176.300 -0.081 0.000 0.982 486 D CA 1.102 55.056 54.000 -0.075 0.000 0.857 486 D CB 0.007 40.748 40.800 -0.098 0.000 0.934 486 D HN 0.450 nan 8.370 nan 0.000 0.475 487 Q N -0.686 119.053 119.800 -0.101 0.000 2.360 487 Q HA 0.263 4.600 4.340 -0.006 0.000 0.202 487 Q C 0.912 176.905 176.000 -0.012 0.000 0.915 487 Q CA 0.305 56.064 55.803 -0.074 0.000 0.943 487 Q CB 0.852 29.518 28.738 -0.119 0.000 1.064 487 Q HN 0.219 nan 8.270 nan 0.000 0.511 488 G N 1.747 110.548 108.800 0.001 0.000 2.176 488 G HA2 -0.267 3.690 3.960 -0.006 0.000 0.252 488 G HA3 -0.267 3.690 3.960 -0.006 0.000 0.252 488 G C -0.068 174.855 174.900 0.039 0.000 1.024 488 G CA 0.067 45.178 45.100 0.018 0.000 0.755 488 G HN 0.334 nan 8.290 nan 0.000 0.507 489 I N 1.575 122.184 120.570 0.065 0.000 2.436 489 I HA 0.376 4.542 4.170 -0.006 0.000 0.289 489 I C -1.922 174.219 176.117 0.040 0.000 1.010 489 I CA -2.657 58.686 61.300 0.073 0.000 1.098 489 I CB 2.507 40.604 38.000 0.162 0.000 1.266 489 I HN -0.102 nan 8.210 nan 0.000 0.434 490 P HA 0.393 nan 4.420 nan 0.000 0.274 490 P C -1.099 176.138 177.300 -0.106 0.000 1.231 490 P CA -0.174 62.915 63.100 -0.018 0.000 0.790 490 P CB 1.669 33.365 31.700 -0.007 0.000 0.951 491 A N 1.782 124.584 122.820 -0.031 0.000 2.612 491 A HA 0.664 4.981 4.320 -0.006 0.000 0.293 491 A C -2.341 175.403 177.584 0.267 0.000 1.075 491 A CA -0.557 51.476 52.037 -0.006 0.000 0.680 491 A CB 1.244 20.108 19.000 -0.227 0.000 1.279 491 A HN 0.629 nan 8.150 nan 0.000 0.411 492 W N 1.278 122.682 121.300 0.175 0.000 3.129 492 W HA 0.750 5.406 4.660 -0.006 0.000 0.333 492 W C -1.920 174.730 176.519 0.218 0.000 1.141 492 W CA -0.469 56.966 57.345 0.150 0.000 1.224 492 W CB 1.370 30.851 29.460 0.034 0.000 1.393 492 W HN 0.832 nan 8.180 nan 0.000 0.499 493 I N 7.285 127.544 120.570 -0.518 0.000 2.656 493 I HA 0.627 4.794 4.170 -0.006 0.000 0.292 493 I C -0.744 174.853 176.117 -0.867 0.000 1.144 493 I CA -0.416 60.541 61.300 -0.571 0.000 1.038 493 I CB 0.964 38.802 38.000 -0.271 0.000 1.244 493 I HN 0.771 nan 8.210 nan 0.000 0.420 494 C N 4.955 123.846 119.300 -0.682 0.000 3.161 494 C HA 1.071 5.527 4.460 -0.006 0.000 0.330 494 C C -0.362 174.630 174.990 0.003 0.000 1.396 494 C CA -0.003 58.814 59.018 -0.334 0.000 1.536 494 C CB 0.975 28.526 27.740 -0.314 0.000 1.978 494 C HN 1.148 nan 8.230 nan 0.000 0.454 495 A N 0.422 123.288 122.820 0.077 0.000 2.612 495 A HA 0.925 5.242 4.320 -0.006 0.000 0.293 495 A C -1.040 176.592 177.584 0.080 0.000 1.075 495 A CA -0.329 51.696 52.037 -0.019 0.000 0.680 495 A CB 1.226 20.098 19.000 -0.214 0.000 1.279 495 A HN 1.731 nan 8.150 nan 0.000 0.411 496 H N -0.460 118.611 119.070 0.001 0.000 2.985 496 H HA 0.762 5.315 4.556 -0.006 0.000 0.360 496 H C -1.797 173.476 175.328 -0.091 0.000 1.221 496 H CA -1.021 54.988 56.048 -0.065 0.000 1.121 496 H CB 1.410 31.053 29.762 -0.199 0.000 1.854 496 H HN 0.506 nan 8.280 nan 0.000 0.551 497 I N 2.051 122.626 120.570 0.009 0.000 2.378 497 I HA 0.085 4.252 4.170 -0.006 0.000 0.291 497 I C 0.929 177.009 176.117 -0.063 0.000 0.992 497 I CA -0.448 60.827 61.300 -0.042 0.000 1.154 497 I CB 2.128 40.073 38.000 -0.093 0.000 1.315 497 I HN 0.778 nan 8.210 nan 0.000 0.448 498 S N 3.911 119.598 115.700 -0.022 0.000 2.514 498 S HA 0.282 4.749 4.470 -0.006 0.000 0.223 498 S C 0.495 174.864 174.600 -0.385 0.000 1.046 498 S CA 0.102 58.209 58.200 -0.155 0.000 0.914 498 S CB 0.261 63.463 63.200 0.004 0.000 0.807 498 S HN 0.606 nan 8.310 nan 0.000 0.497 499 H N 1.052 120.151 119.070 0.048 0.000 3.046 499 H HA 0.527 5.079 4.556 -0.006 0.000 0.361 499 H C -1.054 174.287 175.328 0.021 0.000 1.235 499 H CA -0.141 55.929 56.048 0.037 0.000 1.146 499 H CB 1.844 31.638 29.762 0.053 0.000 1.859 499 H HN 0.397 nan 8.280 nan 0.000 0.548 500 T N -0.638 114.010 114.554 0.156 0.000 2.893 500 T HA 0.612 4.958 4.350 -0.006 0.000 0.291 500 T C -0.621 174.166 174.700 0.145 0.000 1.028 500 T CA -0.853 61.295 62.100 0.082 0.000 0.995 500 T CB 1.978 70.874 68.868 0.046 0.000 1.051 500 T HN 0.555 nan 8.240 nan 0.000 0.470 501 Y N -0.879 119.402 120.300 -0.031 0.000 2.730 501 Y HA 0.658 5.204 4.550 -0.006 0.000 0.325 501 Y C 1.605 177.514 175.900 0.015 0.000 1.132 501 Y CA -1.019 57.070 58.100 -0.019 0.000 1.206 501 Y CB 0.180 38.614 38.460 -0.043 0.000 1.390 501 Y HN 0.525 nan 8.280 nan 0.000 0.555 502 T N 0.356 114.977 114.554 0.111 0.000 2.653 502 T HA -0.220 4.127 4.350 -0.006 0.000 0.268 502 T C 0.956 175.593 174.700 -0.105 0.000 1.035 502 T CA 2.441 64.560 62.100 0.031 0.000 1.154 502 T CB -0.396 68.537 68.868 0.109 0.000 0.862 502 T HN 0.704 nan 8.240 nan 0.000 0.441 503 N N 0.664 119.084 118.700 -0.467 0.000 2.365 503 N HA 0.339 5.076 4.740 -0.006 0.000 0.257 503 N C -0.094 174.809 175.510 -1.012 0.000 1.287 503 N CA 0.159 52.979 53.050 -0.383 0.000 0.882 503 N CB 0.608 39.036 38.487 -0.098 0.000 1.250 503 N HN 0.456 nan 8.380 nan 0.000 0.507 504 G N -1.117 106.572 108.800 -1.852 0.000 2.348 504 G HA2 0.415 4.371 3.960 -0.006 0.000 0.296 504 G HA3 0.415 4.371 3.960 -0.006 0.000 0.296 504 G C -1.755 172.450 174.900 -1.157 0.000 1.258 504 G CA 0.000 44.039 45.100 -1.768 0.000 0.868 504 G HN 0.489 nan 8.290 nan 0.000 0.488 505 V N -3.240 116.385 119.914 -0.481 0.000 3.130 505 V HA 0.775 4.891 4.120 -0.006 0.000 0.310 505 V C -0.287 175.848 176.094 0.068 0.000 1.158 505 V CA -1.045 61.168 62.300 -0.145 0.000 1.029 505 V CB 1.270 32.978 31.823 -0.191 0.000 1.057 505 V HN 1.490 nan 8.190 nan 0.000 0.436 506 C N 3.864 123.228 119.300 0.106 0.000 2.303 506 C HA 0.778 5.235 4.460 -0.006 0.000 0.341 506 C C -0.254 174.771 174.990 0.059 0.000 1.244 506 C CA -0.237 58.854 59.018 0.121 0.000 1.765 506 C CB -0.765 27.100 27.740 0.209 0.000 2.379 506 C HN 0.957 nan 8.230 nan 0.000 0.530 507 L N 7.245 128.479 121.223 0.018 0.000 2.341 507 L HA 0.583 4.920 4.340 -0.006 0.000 0.278 507 L C -1.214 175.567 176.870 -0.148 0.000 1.005 507 L CA -0.276 54.499 54.840 -0.108 0.000 0.818 507 L CB 1.284 43.254 42.059 -0.148 0.000 1.259 507 L HN 0.727 nan 8.230 nan 0.000 0.418 508 Y N 4.872 124.896 120.300 -0.460 0.000 2.331 508 Y HA 0.605 5.152 4.550 -0.005 0.000 0.334 508 Y C -1.439 174.192 175.900 -0.449 0.000 0.960 508 Y CA -0.755 57.106 58.100 -0.398 0.000 1.130 508 Y CB 1.179 39.267 38.460 -0.621 0.000 1.164 508 Y HN 0.540 nan 8.280 nan 0.000 0.458 509 F N 6.426 126.313 119.950 -0.105 0.000 2.422 509 F HA 0.600 5.124 4.527 -0.005 0.000 0.333 509 F C -0.381 175.456 175.800 0.061 0.000 1.095 509 F CA -0.652 57.362 58.000 0.023 0.000 1.038 509 F CB 1.243 40.268 39.000 0.041 0.000 1.156 509 F HN 0.245 nan 8.300 nan 0.000 0.483 510 I N 4.196 124.944 120.570 0.297 0.000 2.436 510 I HA 0.407 4.573 4.170 -0.006 0.000 0.289 510 I C -1.201 174.982 176.117 0.111 0.000 1.010 510 I CA -0.739 60.659 61.300 0.163 0.000 1.098 510 I CB 1.417 39.577 38.000 0.267 0.000 1.266 510 I HN 0.392 nan 8.210 nan 0.000 0.434 511 F N 4.502 124.420 119.950 -0.053 0.000 2.578 511 F HA 0.971 5.495 4.527 -0.006 0.000 0.311 511 F C -0.635 175.108 175.800 -0.095 0.000 1.094 511 F CA -1.057 56.783 58.000 -0.267 0.000 0.923 511 F CB 1.459 39.894 39.000 -0.942 0.000 1.230 511 F HN 0.412 nan 8.300 nan 0.000 0.450 512 A N 1.440 124.296 122.820 0.061 0.000 2.572 512 A HA 0.889 5.205 4.320 -0.006 0.000 0.295 512 A C -1.036 176.265 177.584 -0.471 0.000 1.072 512 A CA -0.328 51.520 52.037 -0.315 0.000 0.691 512 A CB 1.805 20.809 19.000 0.008 0.000 1.291 512 A HN 1.210 nan 8.150 nan 0.000 0.404 513 S N -0.242 114.788 115.700 -1.117 0.000 2.703 513 S HA 0.523 4.990 4.470 -0.006 0.000 0.273 513 S C -1.338 172.884 174.600 -0.631 0.000 1.178 513 S CA -0.604 57.099 58.200 -0.827 0.000 0.838 513 S CB 1.006 63.605 63.200 -1.000 0.000 1.178 513 S HN 0.707 nan 8.310 nan 0.000 0.494 514 K N 1.312 121.565 120.400 -0.246 0.000 2.185 514 K HA 0.343 4.659 4.320 -0.006 0.000 0.271 514 K C -0.148 176.620 176.600 0.281 0.000 1.013 514 K CA -0.348 55.944 56.287 0.008 0.000 0.943 514 K CB 0.574 33.089 32.500 0.025 0.000 0.998 514 K HN 0.486 nan 8.250 nan 0.000 0.468 515 Q N 1.618 121.626 119.800 0.347 0.000 2.417 515 Q HA -0.018 4.319 4.340 -0.006 0.000 0.241 515 Q C 0.288 176.401 176.000 0.188 0.000 1.008 515 Q CA -0.297 55.728 55.803 0.371 0.000 0.901 515 Q CB 0.560 29.480 28.738 0.304 0.000 1.259 515 Q HN 0.581 nan 8.270 nan 0.000 0.489 516 N N 0.131 118.900 118.700 0.116 0.000 2.514 516 N HA 0.210 4.947 4.740 -0.006 0.000 0.299 516 N C -0.606 174.933 175.510 0.048 0.000 1.292 516 N CA -0.350 52.738 53.050 0.065 0.000 0.963 516 N CB 0.709 39.210 38.487 0.024 0.000 1.124 516 N HN 0.519 nan 8.380 nan 0.000 0.580 521 M N 0.923 120.544 119.600 0.035 0.000 2.557 521 M HA 0.282 4.759 4.480 -0.006 0.000 0.259 521 M C 1.487 177.772 176.300 -0.026 0.000 1.086 521 M CA 1.461 56.831 55.300 0.116 0.000 1.096 521 M CB -0.100 32.576 32.600 0.127 0.000 1.424 521 M HN 0.449 nan 8.290 nan 0.000 0.488 522 A N 0.291 123.056 122.820 -0.091 0.000 1.978 522 A HA -0.256 4.061 4.320 -0.006 0.000 0.220 522 A C 1.999 179.490 177.584 -0.154 0.000 1.170 522 A CA 1.893 53.877 52.037 -0.090 0.000 0.636 522 A CB -0.769 18.195 19.000 -0.059 0.000 0.810 522 A HN 0.761 nan 8.150 nan 0.000 0.448 523 Q N -1.587 118.007 119.800 -0.344 0.000 2.123 523 Q HA -0.174 4.162 4.340 -0.006 0.000 0.199 523 Q C 1.792 177.559 176.000 -0.388 0.000 0.966 523 Q CA 1.681 57.274 55.803 -0.350 0.000 0.845 523 Q CB -0.682 27.785 28.738 -0.450 0.000 0.907 523 Q HN 0.779 nan 8.270 nan 0.000 0.439 524 Y N 0.102 120.234 120.300 -0.281 0.000 2.337 524 Y HA -0.006 4.541 4.550 -0.006 0.000 0.293 524 Y C 1.928 177.764 175.900 -0.106 0.000 1.123 524 Y CA -0.001 57.861 58.100 -0.396 0.000 1.201 524 Y CB 0.015 38.201 38.460 -0.457 0.000 1.011 524 Y HN 0.035 nan 8.280 nan 0.000 0.545 525 I N 0.518 121.119 120.570 0.052 0.000 2.439 525 I HA -0.207 3.960 4.170 -0.006 0.000 0.251 525 I C 2.476 178.620 176.117 0.045 0.000 1.139 525 I CA 1.332 62.666 61.300 0.056 0.000 1.438 525 I CB -0.328 37.693 38.000 0.035 0.000 1.085 525 I HN 0.263 nan 8.210 nan 0.000 0.427 526 E N 0.589 120.808 120.200 0.030 0.000 2.107 526 E HA -0.174 4.173 4.350 -0.006 0.000 0.191 526 E C 2.270 178.899 176.600 0.048 0.000 0.982 526 E CA 1.081 57.495 56.400 0.024 0.000 0.809 526 E CB -0.057 29.662 29.700 0.031 0.000 0.756 526 E HN 0.440 nan 8.360 nan 0.000 0.459 527 A N 1.406 124.347 122.820 0.201 0.000 1.897 527 A HA -0.114 4.202 4.320 -0.006 0.000 0.215 527 A C 2.140 179.867 177.584 0.239 0.000 1.181 527 A CA 1.070 53.342 52.037 0.391 0.000 0.620 527 A CB -0.306 19.246 19.000 0.921 0.000 0.821 527 A HN 0.039 nan 8.150 nan 0.000 0.443 528 K N -0.047 120.502 120.400 0.248 0.000 2.063 528 K HA -0.172 4.145 4.320 -0.006 0.000 0.208 528 K C 2.051 178.674 176.600 0.039 0.000 1.048 528 K CA 1.761 58.150 56.287 0.171 0.000 0.928 528 K CB -0.213 32.406 32.500 0.198 0.000 0.713 528 K HN 0.378 nan 8.250 nan 0.000 0.442 529 K N 1.597 122.009 120.400 0.019 0.000 2.026 529 K HA -0.064 4.253 4.320 -0.006 0.000 0.208 529 K C 2.092 178.649 176.600 -0.070 0.000 1.048 529 K CA 1.009 57.280 56.287 -0.027 0.000 0.929 529 K CB -0.554 31.925 32.500 -0.035 0.000 0.713 529 K HN 0.057 nan 8.250 nan 0.000 0.439 530 L N -0.160 120.996 121.223 -0.112 0.000 1.989 530 L HA -0.233 4.103 4.340 -0.006 0.000 0.211 530 L C 2.293 179.072 176.870 -0.151 0.000 1.071 530 L CA 1.619 56.357 54.840 -0.170 0.000 0.749 530 L CB -0.305 41.599 42.059 -0.258 0.000 0.890 530 L HN 0.359 nan 8.230 nan 0.000 0.431 531 M N -1.113 118.367 119.600 -0.199 0.000 2.086 531 M HA -0.180 4.297 4.480 -0.006 0.000 0.261 531 M C 2.294 178.491 176.300 -0.172 0.000 1.067 531 M CA 1.905 57.014 55.300 -0.318 0.000 1.116 531 M CB -1.575 30.675 32.600 -0.582 0.000 1.348 531 M HN 0.225 nan 8.290 nan 0.000 0.407 532 T N 0.991 115.497 114.554 -0.081 0.000 2.665 532 T HA -0.175 4.172 4.350 -0.006 0.000 0.268 532 T C 1.384 176.108 174.700 0.039 0.000 1.035 532 T CA 1.782 63.880 62.100 -0.004 0.000 1.151 532 T CB -0.335 68.536 68.868 0.005 0.000 0.862 532 T HN 0.287 nan 8.240 nan 0.000 0.438 533 D N 0.821 121.228 120.400 0.010 0.000 2.097 533 D HA -0.048 4.589 4.640 -0.006 0.000 0.195 533 D C 2.136 178.500 176.300 0.107 0.000 0.989 533 D CA 0.738 54.772 54.000 0.055 0.000 0.827 533 D CB -0.296 40.503 40.800 -0.003 0.000 0.966 533 D HN 0.274 nan 8.370 nan 0.000 0.456 534 I N 0.747 121.342 120.570 0.041 0.000 2.252 534 I HA -0.173 3.994 4.170 -0.006 0.000 0.245 534 I C 2.502 178.727 176.117 0.180 0.000 1.102 534 I CA 0.662 62.013 61.300 0.085 0.000 1.385 534 I CB -0.704 37.293 38.000 -0.004 0.000 1.064 534 I HN 0.034 nan 8.210 nan 0.000 0.414 535 I N 0.425 121.060 120.570 0.108 0.000 2.127 535 I HA -0.363 3.804 4.170 -0.006 0.000 0.241 535 I C 2.645 178.888 176.117 0.210 0.000 1.075 535 I CA 1.595 62.994 61.300 0.164 0.000 1.334 535 I CB -0.479 37.592 38.000 0.118 0.000 1.040 535 I HN 0.074 nan 8.210 nan 0.000 0.405 536 F N 1.989 121.979 119.950 0.067 0.000 2.120 536 F HA -0.324 4.200 4.527 -0.006 0.000 0.300 536 F C 2.581 178.397 175.800 0.027 0.000 1.095 536 F CA 2.007 60.033 58.000 0.044 0.000 1.249 536 F CB -0.250 38.757 39.000 0.012 0.000 0.995 536 F HN -0.125 nan 8.300 nan 0.000 0.480 537 K N -0.596 119.779 120.400 -0.041 0.000 2.173 537 K HA -0.252 4.065 4.320 -0.006 0.000 0.207 537 K C 0.817 177.113 176.600 -0.507 0.000 1.046 537 K CA 1.847 57.969 56.287 -0.276 0.000 0.929 537 K CB -0.424 31.968 32.500 -0.180 0.000 0.720 537 K HN 0.462 nan 8.250 nan 0.000 0.453 538 Y N -0.332 119.891 120.300 -0.129 0.000 2.625 538 Y HA 0.263 4.810 4.550 -0.005 0.000 0.285 538 Y C 1.109 176.943 175.900 -0.110 0.000 1.168 538 Y CA 0.047 58.094 58.100 -0.089 0.000 1.250 538 Y CB 0.700 39.158 38.460 -0.003 0.000 1.130 538 Y HN 0.238 nan 8.280 nan 0.000 0.526 539 G N 0.343 109.054 108.800 -0.148 0.000 2.203 539 G HA2 -0.289 3.667 3.960 -0.006 0.000 0.263 539 G HA3 -0.289 3.667 3.960 -0.006 0.000 0.263 539 G C 0.824 175.734 174.900 0.017 0.000 1.012 539 G CA 0.107 45.129 45.100 -0.131 0.000 0.749 539 G HN 0.755 nan 8.290 nan 0.000 0.512 540 G N 0.043 108.893 108.800 0.083 0.000 2.491 540 G HA2 0.541 4.498 3.960 -0.006 0.000 0.238 540 G HA3 0.541 4.498 3.960 -0.006 0.000 0.238 540 G C 0.647 175.617 174.900 0.116 0.000 1.277 540 G CA 0.857 46.030 45.100 0.121 0.000 0.851 540 G HN 1.655 nan 8.290 nan 0.000 0.573 541 S N 1.004 116.764 115.700 0.099 0.000 2.545 541 S HA 0.576 5.043 4.470 -0.006 0.000 0.275 541 S C -0.198 174.462 174.600 0.099 0.000 1.299 541 S CA -0.739 57.513 58.200 0.087 0.000 1.048 541 S CB 0.999 64.223 63.200 0.041 0.000 0.938 541 S HN 0.472 nan 8.310 nan 0.000 0.496 542 L N 2.797 124.081 121.223 0.103 0.000 2.341 542 L HA 0.867 5.203 4.340 -0.006 0.000 0.278 542 L C 0.236 177.142 176.870 0.059 0.000 1.005 542 L CA -0.334 54.559 54.840 0.087 0.000 0.818 542 L CB 1.555 43.672 42.059 0.096 0.000 1.259 542 L HN 0.924 nan 8.230 nan 0.000 0.418 562 R N 1.508 122.045 120.500 0.062 0.000 2.711 562 R HA -0.138 4.199 4.340 -0.006 0.000 0.253 562 R C 1.069 177.397 176.300 0.047 0.000 0.879 562 R CA 0.680 56.842 56.100 0.103 0.000 0.686 562 R CB -1.648 28.723 30.300 0.119 0.000 1.618 562 R HN 0.656 nan 8.270 nan 0.000 0.525 563 G N -0.298 108.462 108.800 -0.067 0.000 2.598 563 G HA2 -0.183 3.774 3.960 -0.006 0.000 0.215 563 G HA3 -0.183 3.774 3.960 -0.006 0.000 0.215 563 G C 1.136 175.926 174.900 -0.184 0.000 1.131 563 G CA 0.239 45.233 45.100 -0.176 0.000 0.785 563 G HN 0.673 nan 8.290 nan 0.000 0.539 564 W N 0.292 121.619 121.300 0.046 0.000 2.595 564 W HA 0.214 4.871 4.660 -0.005 0.000 0.257 564 W C 2.154 178.730 176.519 0.095 0.000 1.267 564 W CA -0.566 56.818 57.345 0.065 0.000 1.300 564 W CB -0.063 29.429 29.460 0.053 0.000 1.120 564 W HN 0.134 nan 8.180 nan 0.000 0.618 565 I N 0.588 121.309 120.570 0.252 0.000 2.179 565 I HA -0.340 3.826 4.170 -0.006 0.000 0.242 565 I C 2.079 178.316 176.117 0.199 0.000 1.088 565 I CA 1.218 62.644 61.300 0.210 0.000 1.357 565 I CB -0.536 37.544 38.000 0.133 0.000 1.051 565 I HN -0.051 nan 8.210 nan 0.000 0.409 566 N N 0.464 119.238 118.700 0.123 0.000 2.166 566 N HA -0.133 4.604 4.740 -0.006 0.000 0.186 566 N C 1.865 177.441 175.510 0.109 0.000 1.019 566 N CA 1.047 54.148 53.050 0.086 0.000 0.856 566 N CB -0.488 38.016 38.487 0.028 0.000 0.993 566 N HN 0.147 nan 8.380 nan 0.000 0.426 567 V N 0.348 120.357 119.914 0.158 0.000 2.295 567 V HA -0.252 3.865 4.120 -0.006 0.000 0.246 567 V C 1.977 178.215 176.094 0.239 0.000 1.049 567 V CA 1.526 63.957 62.300 0.218 0.000 1.024 567 V CB -0.707 31.343 31.823 0.379 0.000 0.648 567 V HN 0.316 nan 8.190 nan 0.000 0.447 568 Y N 0.782 121.189 120.300 0.178 0.000 2.181 568 Y HA -0.197 4.349 4.550 -0.006 0.000 0.288 568 Y C 2.771 178.731 175.900 0.099 0.000 1.146 568 Y CA 1.612 59.793 58.100 0.135 0.000 1.164 568 Y CB -0.100 38.434 38.460 0.124 0.000 0.982 568 Y HN 0.019 nan 8.280 nan 0.000 0.515 569 R N -0.194 120.356 120.500 0.083 0.000 2.081 569 R HA -0.178 4.159 4.340 -0.006 0.000 0.235 569 R C 2.663 178.927 176.300 -0.061 0.000 1.131 569 R CA 1.283 57.380 56.100 -0.006 0.000 0.960 569 R CB -1.136 29.209 30.300 0.075 0.000 0.856 569 R HN 0.393 nan 8.270 nan 0.000 0.436 570 S N 0.953 116.644 115.700 -0.015 0.000 2.359 570 S HA -0.129 4.338 4.470 -0.006 0.000 0.223 570 S C 2.150 176.721 174.600 -0.048 0.000 1.039 570 S CA 1.198 59.390 58.200 -0.013 0.000 1.042 570 S CB -0.221 62.994 63.200 0.026 0.000 0.915 570 S HN 0.239 nan 8.310 nan 0.000 0.439 571 L N 0.843 122.023 121.223 -0.073 0.000 1.989 571 L HA -0.142 4.195 4.340 -0.006 0.000 0.211 571 L C 2.765 179.533 176.870 -0.170 0.000 1.071 571 L CA 1.982 56.765 54.840 -0.094 0.000 0.749 571 L CB -0.584 41.425 42.059 -0.083 0.000 0.890 571 L HN 0.324 nan 8.230 nan 0.000 0.431 572 K N 0.594 120.793 120.400 -0.336 0.000 2.026 572 K HA -0.193 4.123 4.320 -0.006 0.000 0.208 572 K C 1.932 178.456 176.600 -0.126 0.000 1.048 572 K CA 1.577 57.687 56.287 -0.295 0.000 0.929 572 K CB -0.099 32.127 32.500 -0.456 0.000 0.713 572 K HN 0.248 nan 8.250 nan 0.000 0.439 573 E N -0.836 119.307 120.200 -0.095 0.000 2.204 573 E HA -0.122 4.225 4.350 -0.006 0.000 0.194 573 E C 1.665 178.250 176.600 -0.024 0.000 0.989 573 E CA 1.542 57.919 56.400 -0.038 0.000 0.824 573 E CB 0.068 29.755 29.700 -0.022 0.000 0.756 573 E HN 0.397 nan 8.360 nan 0.000 0.477 574 T N 0.736 115.268 114.554 -0.036 0.000 2.809 574 T HA -0.006 4.341 4.350 -0.006 0.000 0.260 574 T C 1.943 176.623 174.700 -0.034 0.000 1.039 574 T CA 0.633 62.717 62.100 -0.027 0.000 1.141 574 T CB 0.006 68.860 68.868 -0.024 0.000 0.869 574 T HN 0.092 nan 8.240 nan 0.000 0.437 575 I N 0.580 121.125 120.570 -0.042 0.000 2.406 575 I HA 0.017 4.183 4.170 -0.006 0.000 0.249 575 I C 0.785 176.881 176.117 -0.036 0.000 1.122 575 I CA 0.909 62.184 61.300 -0.041 0.000 1.431 575 I CB 0.177 38.158 38.000 -0.032 0.000 1.087 575 I HN 0.133 nan 8.210 nan 0.000 0.424 576 D N 0.407 120.796 120.400 -0.018 0.000 2.552 576 D HA 0.144 4.781 4.640 -0.006 0.000 0.285 576 D C -1.818 174.509 176.300 0.045 0.000 1.206 576 D CA -1.941 52.072 54.000 0.021 0.000 0.826 576 D CB 0.747 41.561 40.800 0.024 0.000 1.179 576 D HN -0.056 nan 8.370 nan 0.000 0.508 577 P HA -0.089 nan 4.420 nan 0.000 0.222 577 P C 0.720 178.061 177.300 0.068 0.000 1.147 577 P CA 0.708 63.849 63.100 0.067 0.000 0.790 577 P CB 0.362 32.113 31.700 0.084 0.000 0.780 578 K N -0.618 119.839 120.400 0.095 0.000 2.374 578 K HA 0.024 4.340 4.320 -0.006 0.000 0.196 578 K C 0.098 176.722 176.600 0.040 0.000 1.023 578 K CA -0.030 56.281 56.287 0.041 0.000 1.103 578 K CB -0.283 32.209 32.500 -0.014 0.000 0.848 578 K HN -0.102 nan 8.250 nan 0.000 0.528 579 D N 1.394 121.825 120.400 0.052 0.000 2.689 579 D HA -0.176 4.461 4.640 -0.006 0.000 0.237 579 D C 0.471 176.800 176.300 0.049 0.000 1.148 579 D CA 0.453 54.481 54.000 0.047 0.000 0.656 579 D CB -1.136 39.687 40.800 0.038 0.000 1.050 579 D HN 0.532 nan 8.370 nan 0.000 0.426 580 I N -3.460 117.148 120.570 0.063 0.000 3.226 580 I HA 0.147 4.314 4.170 -0.006 0.000 0.277 580 I C 0.762 176.914 176.117 0.057 0.000 1.243 580 I CA -0.266 61.069 61.300 0.058 0.000 1.459 580 I CB 0.051 38.093 38.000 0.070 0.000 1.093 580 I HN 0.107 nan 8.210 nan 0.000 0.453 581 C N 3.648 122.985 119.300 0.062 0.000 2.322 581 C HA 0.258 4.714 4.460 -0.006 0.000 0.343 581 C C 0.916 175.944 174.990 0.063 0.000 1.190 581 C CA -0.476 58.578 59.018 0.061 0.000 1.704 581 C CB -1.559 26.219 27.740 0.062 0.000 2.293 581 C HN 0.642 nan 8.230 nan 0.000 0.523 582 N N 3.491 122.223 118.700 0.053 0.000 2.696 582 N HA -0.141 4.596 4.740 -0.006 0.000 0.271 582 N C -2.191 173.354 175.510 0.059 0.000 0.997 582 N CA 0.276 53.356 53.050 0.050 0.000 0.801 582 N CB -0.279 38.241 38.487 0.054 0.000 0.913 582 N HN 0.470 nan 8.380 nan 0.000 0.557 583 P HA 0.055 nan 4.420 nan 0.000 0.270 583 P C -0.057 177.276 177.300 0.054 0.000 1.223 583 P CA 0.264 63.398 63.100 0.057 0.000 0.785 583 P CB 0.350 32.075 31.700 0.042 0.000 0.923 584 R N -2.013 118.525 120.500 0.065 0.000 3.656 584 R HA -0.109 4.228 4.340 -0.006 0.000 0.297 584 R C -0.158 176.169 176.300 0.045 0.000 1.166 584 R CA 0.708 56.839 56.100 0.052 0.000 0.799 584 R CB -1.551 28.770 30.300 0.035 0.000 1.285 584 R HN 0.484 nan 8.270 nan 0.000 0.477 585 K N 1.109 121.541 120.400 0.054 0.000 2.221 585 K HA 0.442 4.758 4.320 -0.006 0.000 0.258 585 K C 0.677 177.289 176.600 0.020 0.000 0.944 585 K CA -0.664 55.647 56.287 0.040 0.000 0.823 585 K CB 1.368 33.895 32.500 0.046 0.000 1.113 585 K HN 0.015 nan 8.250 nan 0.000 0.431 586 L N 0.000 121.226 121.223 0.004 0.000 2.949 586 L HA 0.000 4.337 4.340 -0.006 0.000 0.249 586 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 586 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 586 L HN 0.000 nan 8.230 nan 0.000 0.502