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 1ogo_1_X DATA FIRST_RESID 3 DATA SEQUENCE TTANTHcGAD FcTWWHDSGE INTQTPVQPG NVRQSHKYSV QVSLAGTNNF DATA SEQUENCE HDSFVYESIP RNGNGRIYAP TDPPNSNTLD SSVDDGISIE PSIGLNMAWS DATA SEQUENCE QFEYSHDVDV KILATDGSSL GSPSDVVIRP VSISYAISQS DDGGIVIRVP DATA SEQUENCE ADANGRKFSV EFKTDLYTFL SDGNEYVTSG GSVVGVEPTN ALVIFASPFL DATA SEQUENCE PSGMIPHMTP DNTQTMTPGP INNGDWGAKS ILYFPPGVYW MNQDQSGNSG DATA SEQUENCE KLGSNHIRLN SNTYWVYLAP GAYVKGAIEY FTKQNFYATG HGILSGENYV DATA SEQUENCE YQANAGDNYI AVKSDSTSLR MWWHNNLGGG QTWYCVGPTI NAPPFNTMDF DATA SEQUENCE NGNSGISSQI SDYKQVGAFF FQTDGPEIYP NSVVHDVFWH VNDDAIKIYY DATA SEQUENCE SGASVSRATI WKCHNDPIIQ MGWTSRDISG VTIDTLNVIH TRYIKSETVV DATA SEQUENCE PSAIIGASPF YASGMSPDSR KSISMTVSNV VcEGLcPSLF RITPLQNYKN DATA SEQUENCE FVVKNVAFPD GLQTNSIGTG ESIIPAASGL TMGLAISAWT IGGQKVTMEN DATA SEQUENCE FQANSLGQFN IDGSYWGEWQ IS 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.710 174.700 0.017 0.000 1.109 3 T CA 0.000 62.122 62.100 0.036 0.000 1.349 3 T CB 0.000 68.892 68.868 0.041 0.000 0.612 4 T N 3.118 117.648 114.554 -0.040 0.000 2.780 4 T HA 0.730 5.097 4.350 0.029 0.000 0.294 4 T C 0.150 174.710 174.700 -0.233 0.000 0.949 4 T CA -0.144 61.907 62.100 -0.082 0.000 1.074 4 T CB 1.287 70.127 68.868 -0.046 0.000 0.910 4 T HN 0.514 nan 8.240 nan 0.000 0.501 5 A N 3.786 126.344 122.820 -0.436 0.000 2.302 5 A HA 0.538 4.876 4.320 0.029 0.000 0.285 5 A C 0.330 177.712 177.584 -0.336 0.000 1.105 5 A CA -0.813 50.800 52.037 -0.707 0.000 0.816 5 A CB 0.280 18.277 19.000 -1.672 0.000 1.067 5 A HN 0.717 nan 8.150 nan 0.000 0.489 6 N N 1.690 120.231 118.700 -0.265 0.000 2.699 6 N HA 0.293 5.051 4.740 0.029 0.000 0.232 6 N C -0.166 175.392 175.510 0.080 0.000 1.027 6 N CA 0.008 53.013 53.050 -0.075 0.000 0.920 6 N CB 1.189 39.609 38.487 -0.111 0.000 1.148 6 N HN 0.806 nan 8.380 nan 0.000 0.509 7 T N -1.263 113.387 114.554 0.159 0.000 2.936 7 T HA 0.468 4.836 4.350 0.029 0.000 0.282 7 T C -0.350 174.540 174.700 0.316 0.000 1.003 7 T CA -0.464 61.798 62.100 0.271 0.000 1.005 7 T CB 1.998 71.008 68.868 0.238 0.000 1.097 7 T HN 0.483 nan 8.240 nan 0.000 0.532 8 H N -1.467 117.638 119.070 0.059 0.000 2.771 8 H HA 0.594 5.167 4.556 0.029 0.000 0.361 8 H C -1.752 173.470 175.328 -0.176 0.000 1.108 8 H CA -0.911 54.990 56.048 -0.245 0.000 1.201 8 H CB 1.705 30.946 29.762 -0.867 0.000 1.681 8 H HN 0.911 nan 8.280 nan 0.000 0.534 9 c N 5.466 123.631 118.600 -0.726 0.000 2.781 9 c HA 0.833 5.420 4.570 0.029 0.000 0.348 9 c C 0.213 174.005 174.090 -0.497 0.000 1.051 9 c CA 0.557 56.641 56.329 -0.409 0.000 1.347 9 c CB -0.768 41.733 42.510 -0.014 0.000 1.846 9 c HN 1.005 nan 8.230 nan 0.000 0.473 10 G N 2.129 110.626 108.800 -0.505 0.000 3.222 10 G HA2 0.641 4.618 3.960 0.029 0.000 0.263 10 G HA3 0.641 4.618 3.960 0.029 0.000 0.263 10 G C 0.643 175.504 174.900 -0.065 0.000 1.312 10 G CA 0.273 45.235 45.100 -0.230 0.000 0.934 10 G HN 1.025 nan 8.290 nan 0.000 0.577 11 A N -0.680 122.086 122.820 -0.089 0.000 2.167 11 A HA 0.141 4.478 4.320 0.029 0.000 0.214 11 A C 1.764 179.366 177.584 0.028 0.000 1.151 11 A CA 2.040 53.933 52.037 -0.240 0.000 0.735 11 A CB -0.376 18.524 19.000 -0.167 0.000 0.802 11 A HN 0.584 nan 8.150 nan 0.000 0.467 12 D N -0.405 120.167 120.400 0.286 0.000 2.149 12 D HA 0.177 4.834 4.640 0.029 0.000 0.206 12 D C 0.551 177.324 176.300 0.788 0.000 0.967 12 D CA 0.974 55.303 54.000 0.550 0.000 0.848 12 D CB -0.329 40.809 40.800 0.563 0.000 0.998 12 D HN 0.565 nan 8.370 nan 0.000 0.474 13 F N -1.867 118.442 119.950 0.597 0.000 2.713 13 F HA 0.586 5.130 4.527 0.029 0.000 0.311 13 F C -1.726 174.409 175.800 0.559 0.000 1.141 13 F CA -1.804 56.562 58.000 0.611 0.000 0.939 13 F CB 1.608 40.879 39.000 0.451 0.000 1.325 13 F HN 0.028 nan 8.300 nan 0.000 0.453 14 c N 2.548 121.512 118.600 0.607 0.000 2.516 14 c HA 0.848 5.435 4.570 0.029 0.000 0.338 14 c C -0.518 173.893 174.090 0.534 0.000 1.132 14 c CA 0.562 57.158 56.329 0.446 0.000 1.310 14 c CB 0.662 43.505 42.510 0.555 0.000 1.898 14 c HN 1.237 nan 8.230 nan 0.000 0.452 15 T N 2.051 116.856 114.554 0.418 0.000 2.926 15 T HA 0.947 5.315 4.350 0.029 0.000 0.289 15 T C -0.809 174.142 174.700 0.419 0.000 1.054 15 T CA -0.507 61.736 62.100 0.238 0.000 1.015 15 T CB 1.573 70.569 68.868 0.213 0.000 1.167 15 T HN 1.251 nan 8.240 nan 0.000 0.526 16 W N -0.912 120.587 121.300 0.332 0.000 3.018 16 W HA 0.822 5.499 4.660 0.028 0.000 0.352 16 W C -1.916 174.841 176.519 0.398 0.000 1.230 16 W CA -1.466 56.048 57.345 0.282 0.000 1.162 16 W CB 0.848 30.414 29.460 0.178 0.000 1.483 16 W HN 0.852 nan 8.180 nan 0.000 0.584 17 W N 0.685 122.130 121.300 0.241 0.000 3.040 17 W HA 0.506 5.184 4.660 0.030 0.000 0.344 17 W C -1.217 175.163 176.519 -0.231 0.000 1.201 17 W CA -0.831 56.594 57.345 0.133 0.000 1.119 17 W CB 2.145 31.703 29.460 0.164 0.000 1.478 17 W HN 0.394 nan 8.180 nan 0.000 0.586 18 H N 1.919 120.673 119.070 -0.526 0.000 2.679 18 H HA 0.094 4.667 4.556 0.029 0.000 0.360 18 H C 0.150 175.384 175.328 -0.158 0.000 1.105 18 H CA -0.250 55.558 56.048 -0.400 0.000 1.196 18 H CB 2.171 31.434 29.762 -0.833 0.000 1.636 18 H HN 0.363 nan 8.280 nan 0.000 0.531 19 D N 0.467 120.958 120.400 0.151 0.000 2.363 19 D HA -0.103 4.554 4.640 0.029 0.000 0.226 19 D C 0.870 177.233 176.300 0.104 0.000 1.020 19 D CA 0.142 54.256 54.000 0.190 0.000 0.892 19 D CB 0.152 41.051 40.800 0.165 0.000 0.900 19 D HN 0.299 nan 8.370 nan 0.000 0.531 20 S N -1.282 114.437 115.700 0.032 0.000 2.843 20 S HA 0.446 4.934 4.470 0.029 0.000 0.249 20 S C 0.962 175.524 174.600 -0.064 0.000 1.047 20 S CA -0.551 57.639 58.200 -0.016 0.000 1.042 20 S CB 0.043 63.222 63.200 -0.036 0.000 0.936 20 S HN 0.269 nan 8.310 nan 0.000 0.531 21 G N 1.174 109.962 108.800 -0.020 0.000 2.414 21 G HA2 0.352 4.329 3.960 0.029 0.000 0.236 21 G HA3 0.352 4.329 3.960 0.029 0.000 0.236 21 G C -0.494 174.401 174.900 -0.009 0.000 1.293 21 G CA -0.145 44.981 45.100 0.044 0.000 0.869 21 G HN 0.550 nan 8.290 nan 0.000 0.556 22 E N 1.646 121.821 120.200 -0.041 0.000 2.260 22 E HA 0.262 4.629 4.350 0.029 0.000 0.266 22 E C -0.500 176.061 176.600 -0.064 0.000 0.887 22 E CA -0.933 55.434 56.400 -0.056 0.000 0.777 22 E CB 1.099 30.754 29.700 -0.074 0.000 1.205 22 E HN 0.210 nan 8.360 nan 0.000 0.414 23 I N 4.237 124.774 120.570 -0.057 0.000 2.396 23 I HA 0.262 4.449 4.170 0.029 0.000 0.289 23 I C -0.067 176.016 176.117 -0.056 0.000 1.056 23 I CA -0.036 61.232 61.300 -0.052 0.000 1.365 23 I CB 0.164 38.143 38.000 -0.036 0.000 1.407 23 I HN 0.495 nan 8.210 nan 0.000 0.509 24 N N 4.401 123.059 118.700 -0.070 0.000 2.648 24 N HA 0.088 4.845 4.740 0.029 0.000 0.272 24 N C 0.084 175.523 175.510 -0.118 0.000 1.118 24 N CA -0.211 52.788 53.050 -0.084 0.000 0.973 24 N CB 1.505 39.949 38.487 -0.072 0.000 1.565 24 N HN 0.594 nan 8.380 nan 0.000 0.542 25 T N -0.348 114.112 114.554 -0.157 0.000 3.092 25 T HA 0.222 4.590 4.350 0.029 0.000 0.258 25 T C 0.474 175.075 174.700 -0.164 0.000 1.031 25 T CA 0.235 62.203 62.100 -0.219 0.000 0.925 25 T CB 0.335 68.994 68.868 -0.347 0.000 1.036 25 T HN 0.357 nan 8.240 nan 0.000 0.544 26 Q N 1.181 120.911 119.800 -0.118 0.000 2.384 26 Q HA 0.244 4.601 4.340 0.029 0.000 0.264 26 Q C 0.862 176.820 176.000 -0.070 0.000 0.825 26 Q CA 0.934 56.680 55.803 -0.095 0.000 0.984 26 Q CB 1.369 30.058 28.738 -0.082 0.000 1.183 26 Q HN 0.716 nan 8.270 nan 0.000 0.537 27 T N -1.452 113.065 114.554 -0.062 0.000 2.864 27 T HA 0.631 4.998 4.350 0.029 0.000 0.289 27 T C -2.924 171.750 174.700 -0.043 0.000 1.082 27 T CA -2.229 59.844 62.100 -0.045 0.000 1.009 27 T CB 1.958 70.800 68.868 -0.043 0.000 1.234 27 T HN -0.287 nan 8.240 nan 0.000 0.526 28 P HA 0.266 nan 4.420 nan 0.000 0.268 28 P C 0.275 177.537 177.300 -0.063 0.000 1.205 28 P CA -0.567 62.510 63.100 -0.040 0.000 0.771 28 P CB 0.228 31.904 31.700 -0.039 0.000 0.858 29 V N 0.664 120.535 119.914 -0.072 0.000 3.185 29 V HA 0.161 4.299 4.120 0.029 0.000 0.305 29 V C 0.434 176.441 176.094 -0.146 0.000 1.090 29 V CA -0.639 61.600 62.300 -0.102 0.000 1.107 29 V CB -0.079 31.680 31.823 -0.107 0.000 1.061 29 V HN 0.343 nan 8.190 nan 0.000 0.480 30 Q N 2.160 121.859 119.800 -0.169 0.000 2.432 30 Q HA 0.177 4.534 4.340 0.029 0.000 0.264 30 Q C -1.571 174.204 176.000 -0.375 0.000 1.035 30 Q CA -1.400 54.263 55.803 -0.232 0.000 0.908 30 Q CB 0.301 28.918 28.738 -0.201 0.000 1.280 30 Q HN 0.587 nan 8.270 nan 0.000 0.455 31 P HA -0.156 nan 4.420 nan 0.000 0.216 31 P C 0.836 177.384 177.300 -1.254 0.000 1.153 31 P CA 1.848 64.288 63.100 -1.099 0.000 0.858 31 P CB 0.156 30.882 31.700 -1.623 0.000 0.789 32 G N -2.595 105.580 108.800 -1.041 0.000 3.042 32 G HA2 -0.004 3.974 3.960 0.029 0.000 0.212 32 G HA3 -0.004 3.974 3.960 0.029 0.000 0.212 32 G C 0.475 175.252 174.900 -0.205 0.000 1.166 32 G CA -0.025 44.784 45.100 -0.484 0.000 0.767 32 G HN 0.230 nan 8.290 nan 0.000 0.546 33 N N -0.272 118.276 118.700 -0.253 0.000 2.482 33 N HA 0.556 5.313 4.740 0.029 0.000 0.279 33 N C -0.706 174.650 175.510 -0.257 0.000 1.182 33 N CA -0.406 52.524 53.050 -0.200 0.000 0.969 33 N CB 2.151 40.539 38.487 -0.166 0.000 1.201 33 N HN -0.164 nan 8.380 nan 0.000 0.523 34 V N 0.834 120.561 119.914 -0.313 0.000 2.444 34 V HA 0.385 4.522 4.120 0.029 0.000 0.294 34 V C 0.501 176.461 176.094 -0.222 0.000 1.022 34 V CA -0.923 61.092 62.300 -0.475 0.000 0.850 34 V CB 1.474 32.789 31.823 -0.846 0.000 0.992 34 V HN 0.517 nan 8.190 nan 0.000 0.426 35 R N 3.415 123.822 120.500 -0.156 0.000 2.484 35 R HA 0.178 4.536 4.340 0.029 0.000 0.293 35 R C -0.186 176.086 176.300 -0.046 0.000 1.023 35 R CA 0.167 56.230 56.100 -0.061 0.000 1.037 35 R CB 0.486 30.783 30.300 -0.005 0.000 0.951 35 R HN 0.835 nan 8.270 nan 0.000 0.418 36 Q N 2.373 122.108 119.800 -0.109 0.000 2.345 36 Q HA 0.160 4.518 4.340 0.029 0.000 0.268 36 Q C -0.958 174.899 176.000 -0.238 0.000 1.054 36 Q CA -0.526 55.086 55.803 -0.320 0.000 0.835 36 Q CB 2.017 30.504 28.738 -0.419 0.000 1.339 36 Q HN 0.635 nan 8.270 nan 0.000 0.447 37 S N 1.594 117.117 115.700 -0.295 0.000 2.575 37 S HA -0.080 4.408 4.470 0.029 0.000 0.295 37 S C 0.939 175.475 174.600 -0.107 0.000 1.267 37 S CA -0.035 58.094 58.200 -0.118 0.000 1.074 37 S CB 0.204 63.340 63.200 -0.106 0.000 0.829 37 S HN 0.814 nan 8.310 nan 0.000 0.497 38 H N 4.029 123.000 119.070 -0.164 0.000 2.547 38 H HA 0.257 4.830 4.556 0.029 0.000 0.266 38 H C 1.221 176.418 175.328 -0.219 0.000 0.988 38 H CA 0.800 56.747 56.048 -0.167 0.000 1.147 38 H CB 0.102 29.781 29.762 -0.138 0.000 1.365 38 H HN 0.702 nan 8.280 nan 0.000 0.589 39 K N -0.679 119.251 120.400 -0.783 0.000 2.504 39 K HA 0.148 4.486 4.320 0.029 0.000 0.203 39 K C -0.725 175.414 176.600 -0.767 0.000 1.350 39 K CA -0.106 55.594 56.287 -0.978 0.000 0.953 39 K CB 0.986 32.624 32.500 -1.438 0.000 1.243 39 K HN 0.104 nan 8.250 nan 0.000 0.534 40 Y N 0.717 120.875 120.300 -0.238 0.000 2.446 40 Y HA 0.331 4.898 4.550 0.029 0.000 0.345 40 Y C -0.284 175.512 175.900 -0.172 0.000 0.984 40 Y CA -1.217 56.777 58.100 -0.177 0.000 1.058 40 Y CB 2.147 40.535 38.460 -0.120 0.000 1.220 40 Y HN -0.061 nan 8.280 nan 0.000 0.455 41 S N 1.116 116.835 115.700 0.031 0.000 2.532 41 S HA 0.868 5.356 4.470 0.029 0.000 0.301 41 S C -1.341 173.248 174.600 -0.020 0.000 1.083 41 S CA -0.681 57.510 58.200 -0.015 0.000 1.025 41 S CB 1.705 64.891 63.200 -0.025 0.000 1.056 41 S HN 0.387 nan 8.310 nan 0.000 0.494 42 V N 2.557 122.453 119.914 -0.029 0.000 2.604 42 V HA 0.560 4.697 4.120 0.029 0.000 0.305 42 V C -0.564 175.517 176.094 -0.022 0.000 1.043 42 V CA -0.549 61.724 62.300 -0.044 0.000 0.888 42 V CB 1.647 33.434 31.823 -0.060 0.000 0.995 42 V HN 1.010 nan 8.190 nan 0.000 0.429 43 Q N 2.348 122.125 119.800 -0.039 0.000 2.451 43 Q HA 0.822 5.180 4.340 0.029 0.000 0.281 43 Q C -1.681 174.365 176.000 0.075 0.000 1.099 43 Q CA -0.837 54.988 55.803 0.038 0.000 0.806 43 Q CB 3.203 31.967 28.738 0.043 0.000 1.419 43 Q HN 0.524 nan 8.270 nan 0.000 0.427 44 V N 0.697 120.641 119.914 0.049 0.000 2.656 44 V HA 0.661 4.799 4.120 0.029 0.000 0.307 44 V C -0.843 175.032 176.094 -0.364 0.000 1.051 44 V CA -0.585 61.542 62.300 -0.288 0.000 0.893 44 V CB 1.897 33.249 31.823 -0.786 0.000 0.999 44 V HN 0.740 nan 8.190 nan 0.000 0.426 45 S N 3.612 118.909 115.700 -0.671 0.000 2.548 45 S HA 0.684 5.171 4.470 0.029 0.000 0.286 45 S C -0.669 173.532 174.600 -0.665 0.000 1.098 45 S CA -0.627 57.109 58.200 -0.772 0.000 0.930 45 S CB 1.375 63.752 63.200 -1.371 0.000 1.070 45 S HN 0.655 nan 8.310 nan 0.000 0.480 46 L N 3.087 124.067 121.223 -0.405 0.000 2.543 46 L HA 0.118 4.475 4.340 0.029 0.000 0.285 46 L C 1.049 177.813 176.870 -0.177 0.000 1.236 46 L CA -0.163 54.575 54.840 -0.170 0.000 0.871 46 L CB 0.173 42.233 42.059 0.001 0.000 1.121 46 L HN 0.916 nan 8.230 nan 0.000 0.501 47 A N 3.031 125.806 122.820 -0.075 0.000 2.548 47 A HA 0.362 4.699 4.320 0.029 0.000 0.247 47 A C 1.259 178.812 177.584 -0.052 0.000 1.067 47 A CA 0.561 52.570 52.037 -0.046 0.000 0.757 47 A CB -0.179 18.840 19.000 0.031 0.000 0.996 47 A HN 1.199 nan 8.150 nan 0.000 0.504 48 G N 1.804 110.570 108.800 -0.057 0.000 2.184 48 G HA2 -0.313 3.664 3.960 0.029 0.000 0.264 48 G HA3 -0.313 3.664 3.960 0.029 0.000 0.264 48 G C 0.976 175.841 174.900 -0.058 0.000 0.975 48 G CA 1.490 46.569 45.100 -0.035 0.000 0.642 48 G HN 2.051 nan 8.290 nan 0.000 0.536 49 T N -2.439 112.046 114.554 -0.115 0.000 3.081 49 T HA 0.218 4.585 4.350 0.029 0.000 0.250 49 T C 0.972 175.596 174.700 -0.127 0.000 1.100 49 T CA 1.078 63.115 62.100 -0.104 0.000 1.038 49 T CB -0.197 68.614 68.868 -0.095 0.000 0.962 49 T HN 1.041 nan 8.240 nan 0.000 0.516 50 N N 1.489 120.068 118.700 -0.202 0.000 2.716 50 N HA -0.222 4.535 4.740 0.029 0.000 0.250 50 N C -0.585 174.847 175.510 -0.129 0.000 1.033 50 N CA 0.463 53.441 53.050 -0.120 0.000 0.727 50 N CB -1.258 37.259 38.487 0.050 0.000 0.950 50 N HN 0.765 nan 8.380 nan 0.000 0.541 51 N N 1.064 119.575 118.700 -0.315 0.000 2.841 51 N HA 0.183 4.940 4.740 0.029 0.000 0.257 51 N C -1.156 174.247 175.510 -0.179 0.000 1.396 51 N CA -0.443 52.522 53.050 -0.142 0.000 0.823 51 N CB 0.292 38.764 38.487 -0.026 0.000 1.162 51 N HN 0.058 nan 8.380 nan 0.000 0.503 52 F N 1.369 121.264 119.950 -0.093 0.000 2.384 52 F HA 0.317 4.862 4.527 0.029 0.000 0.338 52 F C 0.414 176.066 175.800 -0.246 0.000 1.103 52 F CA -0.070 57.881 58.000 -0.082 0.000 1.157 52 F CB 0.862 39.802 39.000 -0.101 0.000 1.167 52 F HN 0.384 nan 8.300 nan 0.000 0.529 53 H N 0.548 119.728 119.070 0.185 0.000 2.637 53 H HA 0.268 4.841 4.556 0.029 0.000 0.363 53 H C -0.874 174.516 175.328 0.104 0.000 1.131 53 H CA -1.025 55.115 56.048 0.154 0.000 1.183 53 H CB 1.025 30.954 29.762 0.279 0.000 1.637 53 H HN 0.434 nan 8.280 nan 0.000 0.531 54 D N 0.891 121.349 120.400 0.096 0.000 2.455 54 D HA 0.114 4.771 4.640 0.029 0.000 0.241 54 D C -0.121 176.292 176.300 0.188 0.000 1.138 54 D CA 0.440 54.458 54.000 0.029 0.000 0.877 54 D CB 1.229 41.832 40.800 -0.328 0.000 1.187 54 D HN 0.269 nan 8.370 nan 0.000 0.451 55 S N 2.102 117.934 115.700 0.220 0.000 2.647 55 S HA 0.288 4.775 4.470 0.029 0.000 0.300 55 S C -0.711 173.995 174.600 0.176 0.000 1.129 55 S CA -0.804 57.479 58.200 0.139 0.000 1.029 55 S CB 0.295 63.489 63.200 -0.010 0.000 1.007 55 S HN 0.293 nan 8.310 nan 0.000 0.484 56 F N 5.181 125.086 119.950 -0.074 0.000 2.572 56 F HA 0.334 4.878 4.527 0.028 0.000 0.370 56 F C -0.137 175.330 175.800 -0.555 0.000 1.103 56 F CA 0.414 58.123 58.000 -0.485 0.000 1.286 56 F CB 0.625 39.220 39.000 -0.675 0.000 1.105 56 F HN 0.315 nan 8.300 nan 0.000 0.583 57 V N 7.734 127.019 119.914 -1.049 0.000 2.334 57 V HA 0.193 4.330 4.120 0.029 0.000 0.281 57 V C -0.508 175.026 176.094 -0.933 0.000 1.016 57 V CA -0.816 61.041 62.300 -0.739 0.000 0.832 57 V CB 0.147 31.714 31.823 -0.427 0.000 0.999 57 V HN 0.567 nan 8.190 nan 0.000 0.439 58 Y N 2.433 122.347 120.300 -0.643 0.000 2.314 58 Y HA 0.488 5.055 4.550 0.029 0.000 0.334 58 Y C 0.652 176.235 175.900 -0.528 0.000 1.266 58 Y CA -0.135 57.546 58.100 -0.699 0.000 1.391 58 Y CB 0.772 38.302 38.460 -1.551 0.000 1.306 58 Y HN 0.622 nan 8.280 nan 0.000 0.558 59 E N 0.459 120.622 120.200 -0.061 0.000 2.292 59 E HA 0.483 4.850 4.350 0.029 0.000 0.272 59 E C -1.697 175.079 176.600 0.293 0.000 0.881 59 E CA -0.570 55.917 56.400 0.144 0.000 0.754 59 E CB 1.756 31.503 29.700 0.078 0.000 1.201 59 E HN 0.524 nan 8.360 nan 0.000 0.425 60 S N 3.863 119.801 115.700 0.396 0.000 2.521 60 S HA 0.679 5.167 4.470 0.029 0.000 0.295 60 S C -0.800 173.975 174.600 0.291 0.000 1.098 60 S CA -0.735 57.687 58.200 0.370 0.000 0.999 60 S CB 0.681 64.142 63.200 0.435 0.000 1.034 60 S HN 0.497 nan 8.310 nan 0.000 0.483 61 I N 0.961 121.623 120.570 0.152 0.000 2.785 61 I HA 0.704 4.891 4.170 0.029 0.000 0.302 61 I C -2.946 173.007 176.117 -0.274 0.000 1.069 61 I CA -3.156 58.082 61.300 -0.103 0.000 1.045 61 I CB 2.073 39.992 38.000 -0.134 0.000 1.236 61 I HN 0.312 nan 8.210 nan 0.000 0.429 62 P HA 0.152 nan 4.420 nan 0.000 0.264 62 P C -0.495 176.589 177.300 -0.361 0.000 1.193 62 P CA 0.290 62.974 63.100 -0.694 0.000 0.763 62 P CB 0.368 31.610 31.700 -0.763 0.000 0.810 63 R N 2.228 122.484 120.500 -0.406 0.000 3.994 63 R HA -0.287 4.070 4.340 0.029 0.000 0.403 63 R C 0.177 176.450 176.300 -0.045 0.000 1.126 63 R CA 0.996 56.974 56.100 -0.203 0.000 1.143 63 R CB -2.660 27.617 30.300 -0.037 0.000 1.695 63 R HN 0.635 nan 8.270 nan 0.000 0.555 64 N N -2.071 116.589 118.700 -0.067 0.000 2.800 64 N HA -0.257 4.501 4.740 0.029 0.000 0.250 64 N C 0.759 176.273 175.510 0.007 0.000 1.078 64 N CA 1.059 54.118 53.050 0.014 0.000 0.804 64 N CB -1.094 37.442 38.487 0.081 0.000 1.135 64 N HN 0.749 nan 8.380 nan 0.000 0.565 65 G N -0.922 107.864 108.800 -0.024 0.000 2.225 65 G HA2 -0.402 3.575 3.960 0.029 0.000 0.254 65 G HA3 -0.402 3.575 3.960 0.029 0.000 0.254 65 G C 0.642 175.543 174.900 0.000 0.000 0.988 65 G CA 0.734 45.819 45.100 -0.025 0.000 0.625 65 G HN 0.580 nan 8.290 nan 0.000 0.527 66 N N 0.909 119.630 118.700 0.035 0.000 2.409 66 N HA 0.370 5.127 4.740 0.029 0.000 0.179 66 N C 1.653 177.205 175.510 0.070 0.000 1.032 66 N CA 1.138 54.225 53.050 0.063 0.000 0.898 66 N CB 0.014 38.567 38.487 0.110 0.000 0.971 66 N HN 1.442 nan 8.380 nan 0.000 0.441 67 G N 1.160 109.998 108.800 0.064 0.000 2.598 67 G HA2 -0.338 3.640 3.960 0.029 0.000 0.244 67 G HA3 -0.338 3.640 3.960 0.029 0.000 0.244 67 G C -0.583 174.387 174.900 0.117 0.000 1.302 67 G CA -0.546 44.591 45.100 0.062 0.000 0.903 67 G HN 0.277 nan 8.290 nan 0.000 0.575 68 R N 0.740 121.300 120.500 0.099 0.000 2.893 68 R HA 0.394 4.751 4.340 0.029 0.000 0.243 68 R C 0.567 176.946 176.300 0.132 0.000 1.481 68 R CA 0.348 56.521 56.100 0.123 0.000 1.250 68 R CB -0.635 29.721 30.300 0.092 0.000 1.213 68 R HN 0.596 nan 8.270 nan 0.000 0.609 69 I N -2.447 118.218 120.570 0.158 0.000 2.646 69 I HA 0.270 4.458 4.170 0.029 0.000 0.299 69 I C 0.213 176.452 176.117 0.205 0.000 1.036 69 I CA -1.040 60.359 61.300 0.166 0.000 1.074 69 I CB 1.396 39.475 38.000 0.133 0.000 1.258 69 I HN 0.236 nan 8.210 nan 0.000 0.430 70 Y N 4.471 124.815 120.300 0.073 0.000 2.314 70 Y HA 0.503 5.070 4.550 0.028 0.000 0.294 70 Y C 0.828 176.766 175.900 0.064 0.000 1.119 70 Y CA 0.657 58.794 58.100 0.063 0.000 1.179 70 Y CB 0.393 38.883 38.460 0.050 0.000 1.025 70 Y HN 0.779 nan 8.280 nan 0.000 0.541 71 A N 0.234 123.121 122.820 0.111 0.000 2.435 71 A HA 0.490 4.827 4.320 0.029 0.000 0.304 71 A C -2.165 175.464 177.584 0.076 0.000 1.064 71 A CA -1.465 50.596 52.037 0.041 0.000 0.727 71 A CB 0.856 19.912 19.000 0.094 0.000 1.284 71 A HN 0.059 nan 8.150 nan 0.000 0.415 72 P HA -0.080 nan 4.420 nan 0.000 0.230 72 P C 1.040 178.372 177.300 0.054 0.000 1.158 72 P CA 1.693 64.835 63.100 0.070 0.000 0.769 72 P CB -0.058 31.686 31.700 0.074 0.000 0.807 73 T N -5.182 109.409 114.554 0.062 0.000 3.081 73 T HA 0.078 4.445 4.350 0.029 0.000 0.250 73 T C 0.548 175.282 174.700 0.057 0.000 1.100 73 T CA -0.261 61.871 62.100 0.054 0.000 1.038 73 T CB -0.523 68.380 68.868 0.058 0.000 0.962 73 T HN -0.089 nan 8.240 nan 0.000 0.516 74 D N 3.553 123.995 120.400 0.070 0.000 2.399 74 D HA 0.274 4.931 4.640 0.029 0.000 0.241 74 D C -2.395 173.936 176.300 0.052 0.000 1.133 74 D CA -1.592 52.450 54.000 0.071 0.000 0.890 74 D CB 0.575 41.432 40.800 0.095 0.000 1.201 74 D HN 0.178 nan 8.370 nan 0.000 0.432 75 P HA 0.140 nan 4.420 nan 0.000 0.268 75 P C -2.448 174.871 177.300 0.032 0.000 1.205 75 P CA -0.943 62.175 63.100 0.029 0.000 0.771 75 P CB -0.161 31.553 31.700 0.024 0.000 0.858 76 P HA -0.050 nan 4.420 nan 0.000 0.266 76 P C -0.309 177.003 177.300 0.020 0.000 1.195 76 P CA 0.367 63.480 63.100 0.022 0.000 0.768 76 P CB -0.078 31.625 31.700 0.005 0.000 0.838 77 N N -0.407 118.309 118.700 0.027 0.000 2.735 77 N HA -0.185 4.572 4.740 0.029 0.000 0.248 77 N C 0.333 175.858 175.510 0.025 0.000 1.083 77 N CA 0.914 53.977 53.050 0.022 0.000 0.703 77 N CB -1.854 36.635 38.487 0.003 0.000 1.005 77 N HN 0.523 nan 8.380 nan 0.000 0.550 78 S N -0.929 114.793 115.700 0.037 0.000 2.556 78 S HA 0.144 4.631 4.470 0.029 0.000 0.216 78 S C 0.735 175.360 174.600 0.042 0.000 0.970 78 S CA 0.249 58.470 58.200 0.036 0.000 0.912 78 S CB 0.376 63.599 63.200 0.039 0.000 0.790 78 S HN 0.465 nan 8.310 nan 0.000 0.504 79 N N 1.564 120.294 118.700 0.051 0.000 2.740 79 N HA -0.164 4.594 4.740 0.029 0.000 0.248 79 N C 0.641 176.184 175.510 0.054 0.000 1.062 79 N CA 1.126 54.207 53.050 0.052 0.000 0.704 79 N CB -1.848 36.660 38.487 0.035 0.000 0.968 79 N HN 0.727 nan 8.380 nan 0.000 0.547 80 T N -3.487 111.112 114.554 0.074 0.000 3.081 80 T HA 0.131 4.498 4.350 0.029 0.000 0.255 80 T C 0.865 175.617 174.700 0.086 0.000 1.113 80 T CA -0.081 62.061 62.100 0.070 0.000 1.082 80 T CB 0.187 69.114 68.868 0.098 0.000 0.939 80 T HN 0.270 nan 8.240 nan 0.000 0.506 81 L N 2.801 124.104 121.223 0.134 0.000 2.426 81 L HA 0.352 4.709 4.340 0.029 0.000 0.271 81 L C 0.028 176.955 176.870 0.095 0.000 1.169 81 L CA -0.313 54.629 54.840 0.170 0.000 0.836 81 L CB 0.379 42.553 42.059 0.191 0.000 1.112 81 L HN 0.151 nan 8.230 nan 0.000 0.465 82 D N 1.180 121.629 120.400 0.081 0.000 2.493 82 D HA -0.020 4.638 4.640 0.029 0.000 0.240 82 D C 1.211 177.551 176.300 0.067 0.000 1.142 82 D CA 0.998 55.024 54.000 0.044 0.000 0.872 82 D CB 0.954 41.776 40.800 0.036 0.000 1.173 82 D HN 0.699 nan 8.370 nan 0.000 0.467 83 S N 1.443 117.172 115.700 0.048 0.000 2.465 83 S HA -0.223 4.264 4.470 0.029 0.000 0.241 83 S C 1.801 176.438 174.600 0.062 0.000 1.000 83 S CA 1.076 59.307 58.200 0.051 0.000 0.964 83 S CB -0.360 62.862 63.200 0.037 0.000 0.763 83 S HN 0.471 nan 8.310 nan 0.000 0.512 84 S N 0.271 116.011 115.700 0.066 0.000 2.527 84 S HA 0.210 4.697 4.470 0.029 0.000 0.222 84 S C 0.463 175.127 174.600 0.106 0.000 0.985 84 S CA -0.265 57.980 58.200 0.076 0.000 0.921 84 S CB -0.436 62.804 63.200 0.066 0.000 0.772 84 S HN 0.289 nan 8.310 nan 0.000 0.529 85 V N 3.343 123.331 119.914 0.123 0.000 2.455 85 V HA 0.274 4.412 4.120 0.029 0.000 0.273 85 V C -0.110 176.080 176.094 0.160 0.000 1.045 85 V CA -0.511 61.892 62.300 0.171 0.000 0.976 85 V CB 0.898 32.846 31.823 0.208 0.000 0.993 85 V HN 0.355 nan 8.190 nan 0.000 0.475 86 D N 4.237 124.760 120.400 0.204 0.000 2.347 86 D HA 0.129 4.787 4.640 0.029 0.000 0.235 86 D C 0.574 176.954 176.300 0.133 0.000 1.149 86 D CA -0.551 53.556 54.000 0.178 0.000 0.850 86 D CB 1.411 42.393 40.800 0.303 0.000 1.061 86 D HN 0.694 nan 8.370 nan 0.000 0.487 87 D N 2.497 122.808 120.400 -0.149 0.000 2.328 87 D HA 0.144 4.802 4.640 0.029 0.000 0.221 87 D C 1.356 177.269 176.300 -0.646 0.000 1.072 87 D CA 0.236 53.868 54.000 -0.612 0.000 0.850 87 D CB -0.037 40.367 40.800 -0.660 0.000 0.922 87 D HN 0.575 nan 8.370 nan 0.000 0.516 88 G N 0.066 108.321 108.800 -0.909 0.000 2.175 88 G HA2 -0.223 3.754 3.960 0.029 0.000 0.244 88 G HA3 -0.223 3.754 3.960 0.029 0.000 0.244 88 G C 0.002 174.719 174.900 -0.305 0.000 0.982 88 G CA 0.115 44.434 45.100 -1.301 0.000 0.641 88 G HN 0.416 nan 8.290 nan 0.000 0.527 89 I N 1.193 121.654 120.570 -0.183 0.000 2.465 89 I HA 0.598 4.786 4.170 0.029 0.000 0.291 89 I C 0.906 177.010 176.117 -0.022 0.000 1.014 89 I CA -0.033 61.239 61.300 -0.046 0.000 1.093 89 I CB 2.167 40.118 38.000 -0.081 0.000 1.267 89 I HN 0.253 nan 8.210 nan 0.000 0.431 90 S N 5.440 121.162 115.700 0.037 0.000 4.238 90 S HA 0.273 4.760 4.470 0.029 0.000 0.167 90 S C 1.170 175.806 174.600 0.060 0.000 0.921 90 S CA -0.287 57.947 58.200 0.056 0.000 1.128 90 S CB -0.064 63.188 63.200 0.087 0.000 1.636 90 S HN 0.577 nan 8.310 nan 0.000 0.753 91 I N 2.225 122.868 120.570 0.123 0.000 3.251 91 I HA 0.092 4.280 4.170 0.029 0.000 0.277 91 I C 1.826 177.908 176.117 -0.058 0.000 1.268 91 I CA 0.736 62.064 61.300 0.047 0.000 1.449 91 I CB -0.109 37.949 38.000 0.098 0.000 1.083 91 I HN 0.387 nan 8.210 nan 0.000 0.464 92 E N 1.222 121.397 120.200 -0.041 0.000 2.085 92 E HA -0.201 4.167 4.350 0.029 0.000 0.194 92 E C -0.790 175.688 176.600 -0.203 0.000 0.994 92 E CA 1.635 57.964 56.400 -0.119 0.000 0.801 92 E CB -1.322 28.315 29.700 -0.105 0.000 0.743 92 E HN 0.470 nan 8.360 nan 0.000 0.453 93 P HA -0.154 nan 4.420 nan 0.000 0.217 93 P C 1.340 178.545 177.300 -0.159 0.000 1.150 93 P CA 1.844 64.835 63.100 -0.182 0.000 0.832 93 P CB -0.057 31.557 31.700 -0.143 0.000 0.787 94 S N 0.138 115.757 115.700 -0.135 0.000 2.419 94 S HA -0.144 4.343 4.470 0.029 0.000 0.233 94 S C 1.832 176.334 174.600 -0.164 0.000 1.016 94 S CA 1.250 59.378 58.200 -0.120 0.000 0.974 94 S CB -1.562 61.589 63.200 -0.081 0.000 0.786 94 S HN 0.335 nan 8.310 nan 0.000 0.492 95 I N -2.546 117.872 120.570 -0.254 0.000 3.728 95 I HA 0.506 4.694 4.170 0.029 0.000 0.307 95 I C 1.412 177.359 176.117 -0.282 0.000 1.276 95 I CA 0.277 61.362 61.300 -0.358 0.000 1.285 95 I CB -0.541 36.985 38.000 -0.790 0.000 1.038 95 I HN 0.379 nan 8.210 nan 0.000 0.445 96 G N 2.267 110.932 108.800 -0.225 0.000 2.137 96 G HA2 -0.272 3.706 3.960 0.029 0.000 0.237 96 G HA3 -0.272 3.706 3.960 0.029 0.000 0.237 96 G C -0.114 174.687 174.900 -0.166 0.000 1.002 96 G CA 0.170 45.161 45.100 -0.181 0.000 0.702 96 G HN 0.407 nan 8.290 nan 0.000 0.515 97 L N 1.336 122.437 121.223 -0.204 0.000 2.540 97 L HA 0.505 4.862 4.340 0.029 0.000 0.276 97 L C 0.464 177.230 176.870 -0.173 0.000 1.212 97 L CA 1.029 55.788 54.840 -0.136 0.000 0.893 97 L CB 0.205 42.203 42.059 -0.102 0.000 1.138 97 L HN 0.731 nan 8.230 nan 0.000 0.491 98 N N 3.469 122.165 118.700 -0.007 0.000 2.823 98 N HA 0.516 5.273 4.740 0.029 0.000 0.251 98 N C -1.328 174.306 175.510 0.206 0.000 1.392 98 N CA -0.940 52.152 53.050 0.070 0.000 0.864 98 N CB 1.035 39.540 38.487 0.030 0.000 1.481 98 N HN 0.546 nan 8.380 nan 0.000 0.508 99 M N 1.523 121.276 119.600 0.256 0.000 2.134 99 M HA 0.715 5.212 4.480 0.029 0.000 0.310 99 M C -1.531 174.934 176.300 0.275 0.000 0.966 99 M CA -0.427 54.945 55.300 0.119 0.000 0.922 99 M CB 1.330 33.824 32.600 -0.178 0.000 1.537 99 M HN 0.875 nan 8.290 nan 0.000 0.424 100 A N 4.760 127.732 122.820 0.253 0.000 2.312 100 A HA 0.883 5.221 4.320 0.029 0.000 0.328 100 A C -1.709 176.049 177.584 0.291 0.000 1.158 100 A CA -0.485 51.716 52.037 0.273 0.000 0.821 100 A CB 0.628 19.756 19.000 0.213 0.000 1.170 100 A HN 1.031 nan 8.150 nan 0.000 0.490 101 W N 0.378 121.655 121.300 -0.038 0.000 3.213 101 W HA 0.712 5.390 4.660 0.029 0.000 0.318 101 W C -0.994 175.505 176.519 -0.034 0.000 1.248 101 W CA -0.463 56.770 57.345 -0.187 0.000 1.187 101 W CB 1.050 30.310 29.460 -0.334 0.000 1.403 101 W HN 0.724 nan 8.180 nan 0.000 0.556 102 S N 1.536 117.176 115.700 -0.099 0.000 2.538 102 S HA 0.464 4.951 4.470 0.029 0.000 0.288 102 S C -1.429 173.195 174.600 0.039 0.000 1.108 102 S CA -0.557 57.608 58.200 -0.059 0.000 0.971 102 S CB 1.658 64.795 63.200 -0.105 0.000 1.041 102 S HN 0.629 nan 8.310 nan 0.000 0.483 103 Q N 3.408 123.307 119.800 0.166 0.000 2.353 103 Q HA 0.707 5.065 4.340 0.029 0.000 0.268 103 Q C -1.433 174.479 176.000 -0.147 0.000 1.045 103 Q CA -0.797 55.093 55.803 0.145 0.000 0.811 103 Q CB 1.092 30.133 28.738 0.505 0.000 1.305 103 Q HN 0.677 nan 8.270 nan 0.000 0.447 104 F N -0.308 119.538 119.950 -0.174 0.000 2.650 104 F HA 0.668 5.212 4.527 0.029 0.000 0.320 104 F C -0.982 174.824 175.800 0.010 0.000 1.091 104 F CA -1.121 56.770 58.000 -0.182 0.000 0.962 104 F CB 1.324 40.253 39.000 -0.118 0.000 1.363 104 F HN 0.386 nan 8.300 nan 0.000 0.482 105 E N 0.786 121.145 120.200 0.264 0.000 2.202 105 E HA 0.507 4.874 4.350 0.029 0.000 0.272 105 E C -1.734 174.971 176.600 0.175 0.000 0.951 105 E CA -0.931 55.413 56.400 -0.093 0.000 0.813 105 E CB 2.417 31.814 29.700 -0.505 0.000 1.151 105 E HN 0.745 nan 8.360 nan 0.000 0.398 106 Y N -1.690 118.510 120.300 -0.165 0.000 2.592 106 Y HA 0.459 5.027 4.550 0.029 0.000 0.334 106 Y C -0.192 175.892 175.900 0.306 0.000 1.136 106 Y CA -0.896 57.376 58.100 0.287 0.000 1.042 106 Y CB 1.335 40.085 38.460 0.484 0.000 1.325 106 Y HN 0.454 nan 8.280 nan 0.000 0.457 107 S N -0.705 115.151 115.700 0.259 0.000 2.787 107 S HA 0.401 4.889 4.470 0.029 0.000 0.255 107 S C -0.900 173.496 174.600 -0.339 0.000 1.051 107 S CA -0.143 57.996 58.200 -0.101 0.000 1.124 107 S CB -0.421 62.788 63.200 0.015 0.000 1.104 107 S HN 0.878 nan 8.310 nan 0.000 0.623 108 H N 0.795 119.970 119.070 0.175 0.000 2.928 108 H HA 0.513 5.087 4.556 0.029 0.000 0.371 108 H C -1.402 174.093 175.328 0.278 0.000 1.186 108 H CA -0.990 55.167 56.048 0.181 0.000 1.134 108 H CB 0.907 30.791 29.762 0.202 0.000 1.824 108 H HN 0.066 nan 8.280 nan 0.000 0.554 109 D N 1.841 122.457 120.400 0.360 0.000 2.583 109 D HA 0.130 4.787 4.640 0.029 0.000 0.232 109 D C -0.077 176.374 176.300 0.252 0.000 1.128 109 D CA 0.475 54.662 54.000 0.311 0.000 0.859 109 D CB 0.430 41.348 40.800 0.197 0.000 1.169 109 D HN 0.306 nan 8.370 nan 0.000 0.481 110 V N -0.663 119.383 119.914 0.222 0.000 3.046 110 V HA 0.595 4.733 4.120 0.029 0.000 0.316 110 V C -0.413 175.667 176.094 -0.023 0.000 1.104 110 V CA -1.037 61.256 62.300 -0.012 0.000 1.006 110 V CB 2.613 34.317 31.823 -0.198 0.000 1.058 110 V HN 0.184 nan 8.190 nan 0.000 0.440 111 D N 1.209 121.541 120.400 -0.113 0.000 2.193 111 D HA 0.604 5.261 4.640 0.029 0.000 0.244 111 D C -0.788 175.534 176.300 0.037 0.000 1.064 111 D CA -0.033 53.974 54.000 0.012 0.000 0.845 111 D CB 2.096 42.944 40.800 0.080 0.000 1.148 111 D HN 0.514 nan 8.370 nan 0.000 0.464 112 V N 3.029 122.984 119.914 0.069 0.000 2.357 112 V HA 0.250 4.388 4.120 0.029 0.000 0.284 112 V C 0.252 176.377 176.094 0.052 0.000 1.018 112 V CA -0.728 61.588 62.300 0.028 0.000 0.841 112 V CB 1.619 33.465 31.823 0.037 0.000 0.991 112 V HN 0.308 nan 8.190 nan 0.000 0.437 113 K N 5.523 125.912 120.400 -0.018 0.000 2.235 113 K HA 0.691 5.029 4.320 0.029 0.000 0.266 113 K C -1.218 175.296 176.600 -0.144 0.000 0.980 113 K CA -0.582 55.584 56.287 -0.202 0.000 0.849 113 K CB 1.244 33.314 32.500 -0.717 0.000 1.098 113 K HN 0.619 nan 8.250 nan 0.000 0.445 114 I N 5.621 126.142 120.570 -0.081 0.000 2.404 114 I HA 0.360 4.547 4.170 0.029 0.000 0.293 114 I C -0.653 175.435 176.117 -0.048 0.000 0.992 114 I CA -0.858 60.424 61.300 -0.029 0.000 1.149 114 I CB 1.481 39.522 38.000 0.068 0.000 1.315 114 I HN 0.440 nan 8.210 nan 0.000 0.446 115 L N 4.786 125.981 121.223 -0.047 0.000 2.354 115 L HA 0.730 5.087 4.340 0.029 0.000 0.264 115 L C -0.010 176.831 176.870 -0.048 0.000 1.008 115 L CA -0.893 53.902 54.840 -0.074 0.000 0.819 115 L CB 2.085 44.082 42.059 -0.103 0.000 1.339 115 L HN 0.647 nan 8.230 nan 0.000 0.420 116 A N 0.049 122.800 122.820 -0.114 0.000 2.409 116 A HA 0.396 4.733 4.320 0.029 0.000 0.262 116 A C 1.055 178.540 177.584 -0.166 0.000 1.113 116 A CA 0.063 51.992 52.037 -0.181 0.000 0.790 116 A CB 0.367 19.231 19.000 -0.227 0.000 1.046 116 A HN 0.885 nan 8.150 nan 0.000 0.496 117 T N -0.565 113.872 114.554 -0.196 0.000 2.995 117 T HA -0.115 4.252 4.350 0.029 0.000 0.269 117 T C 0.839 175.458 174.700 -0.136 0.000 1.091 117 T CA 1.265 63.274 62.100 -0.151 0.000 1.128 117 T CB -0.300 68.472 68.868 -0.159 0.000 0.891 117 T HN 0.744 nan 8.240 nan 0.000 0.492 118 D N 1.114 121.420 120.400 -0.158 0.000 2.349 118 D HA 0.200 4.858 4.640 0.029 0.000 0.224 118 D C 1.691 177.928 176.300 -0.105 0.000 1.029 118 D CA 0.578 54.504 54.000 -0.124 0.000 0.879 118 D CB -0.770 39.951 40.800 -0.130 0.000 0.906 118 D HN 0.561 nan 8.370 nan 0.000 0.528 119 G N 0.090 108.824 108.800 -0.110 0.000 2.225 119 G HA2 -0.312 3.665 3.960 0.029 0.000 0.254 119 G HA3 -0.312 3.665 3.960 0.029 0.000 0.254 119 G C 0.523 175.366 174.900 -0.095 0.000 0.988 119 G CA 0.578 45.622 45.100 -0.094 0.000 0.625 119 G HN 0.864 nan 8.290 nan 0.000 0.527 120 S N -0.364 115.271 115.700 -0.108 0.000 2.626 120 S HA 0.663 5.151 4.470 0.029 0.000 0.257 120 S C 0.570 175.102 174.600 -0.114 0.000 1.288 120 S CA 0.749 58.888 58.200 -0.103 0.000 0.980 120 S CB 1.630 64.764 63.200 -0.109 0.000 0.975 120 S HN 1.243 nan 8.310 nan 0.000 0.577 121 S N -0.303 115.337 115.700 -0.100 0.000 2.537 121 S HA 0.372 4.860 4.470 0.029 0.000 0.275 121 S C 0.819 175.332 174.600 -0.144 0.000 1.272 121 S CA -0.833 57.306 58.200 -0.102 0.000 1.050 121 S CB -0.209 62.953 63.200 -0.064 0.000 0.961 121 S HN 0.621 nan 8.310 nan 0.000 0.496 122 L N 4.235 125.340 121.223 -0.197 0.000 2.554 122 L HA 0.339 4.697 4.340 0.029 0.000 0.226 122 L C 1.283 178.076 176.870 -0.128 0.000 1.137 122 L CA 0.414 55.039 54.840 -0.357 0.000 0.863 122 L CB -0.857 40.781 42.059 -0.701 0.000 0.985 122 L HN 0.940 nan 8.230 nan 0.000 0.451 123 G N -0.393 108.391 108.800 -0.027 0.000 2.384 123 G HA2 -0.116 3.862 3.960 0.029 0.000 0.668 123 G HA3 -0.116 3.862 3.960 0.029 0.000 0.668 123 G C -0.483 174.455 174.900 0.063 0.000 1.280 123 G CA -0.358 44.773 45.100 0.051 0.000 0.992 123 G HN 0.185 nan 8.290 nan 0.000 0.512 124 S N -0.284 115.457 115.700 0.068 0.000 2.669 124 S HA 0.723 5.211 4.470 0.029 0.000 0.270 124 S C -1.185 173.465 174.600 0.083 0.000 1.225 124 S CA -0.384 57.852 58.200 0.059 0.000 0.991 124 S CB 2.109 65.333 63.200 0.040 0.000 0.987 124 S HN 0.435 nan 8.310 nan 0.000 0.552 125 P HA -0.087 nan 4.420 nan 0.000 0.218 125 P C 1.603 178.932 177.300 0.048 0.000 1.148 125 P CA 1.532 64.669 63.100 0.061 0.000 0.822 125 P CB -0.242 31.484 31.700 0.043 0.000 0.784 126 S N -1.502 114.223 115.700 0.043 0.000 2.474 126 S HA -0.110 4.377 4.470 0.029 0.000 0.235 126 S C 1.367 175.992 174.600 0.041 0.000 0.997 126 S CA 1.032 59.252 58.200 0.034 0.000 0.949 126 S CB -0.937 62.280 63.200 0.028 0.000 0.766 126 S HN 0.096 nan 8.310 nan 0.000 0.517 127 D N 1.172 121.611 120.400 0.065 0.000 2.340 127 D HA 0.204 4.861 4.640 0.029 0.000 0.220 127 D C -0.164 176.186 176.300 0.083 0.000 1.039 127 D CA 0.196 54.247 54.000 0.085 0.000 0.866 127 D CB 0.476 41.349 40.800 0.123 0.000 0.913 127 D HN 0.290 nan 8.370 nan 0.000 0.523 128 V N 1.376 121.313 119.914 0.039 0.000 2.398 128 V HA 0.305 4.442 4.120 0.029 0.000 0.286 128 V C 0.239 176.287 176.094 -0.077 0.000 1.026 128 V CA -0.713 61.545 62.300 -0.069 0.000 0.868 128 V CB 2.290 34.067 31.823 -0.076 0.000 0.982 128 V HN -0.254 nan 8.190 nan 0.000 0.443 129 V N 6.191 126.035 119.914 -0.116 0.000 2.495 129 V HA 0.533 4.670 4.120 0.029 0.000 0.298 129 V C -0.273 175.769 176.094 -0.087 0.000 1.031 129 V CA -0.474 61.783 62.300 -0.072 0.000 0.871 129 V CB 2.018 33.818 31.823 -0.039 0.000 0.988 129 V HN 0.679 nan 8.190 nan 0.000 0.432 130 I N 5.158 125.702 120.570 -0.044 0.000 2.362 130 I HA 0.538 4.725 4.170 0.029 0.000 0.289 130 I C 0.022 176.163 176.117 0.040 0.000 0.994 130 I CA -0.519 60.778 61.300 -0.006 0.000 1.158 130 I CB 1.433 39.391 38.000 -0.071 0.000 1.315 130 I HN 0.504 nan 8.210 nan 0.000 0.451 131 R N 7.083 127.626 120.500 0.072 0.000 2.589 131 R HA 0.495 4.853 4.340 0.029 0.000 0.293 131 R C -2.606 173.801 176.300 0.179 0.000 0.963 131 R CA -1.843 54.281 56.100 0.039 0.000 0.905 131 R CB 1.495 31.728 30.300 -0.111 0.000 1.144 131 R HN 0.288 nan 8.270 nan 0.000 0.459 132 P HA -0.023 nan 4.420 nan 0.000 0.275 132 P C 0.958 178.265 177.300 0.013 0.000 1.227 132 P CA -0.215 62.896 63.100 0.019 0.000 0.781 132 P CB 1.031 32.738 31.700 0.012 0.000 0.906 133 V N 0.491 120.381 119.914 -0.039 0.000 3.141 133 V HA -0.137 4.001 4.120 0.029 0.000 0.265 133 V C 2.001 178.068 176.094 -0.045 0.000 1.126 133 V CA 1.759 64.037 62.300 -0.037 0.000 1.141 133 V CB -1.877 29.914 31.823 -0.052 0.000 0.743 133 V HN 0.586 nan 8.190 nan 0.000 0.492 134 S N 0.934 116.605 115.700 -0.047 0.000 2.419 134 S HA 0.059 4.546 4.470 0.029 0.000 0.235 134 S C 0.799 175.359 174.600 -0.067 0.000 1.019 134 S CA 1.091 59.259 58.200 -0.054 0.000 0.982 134 S CB -0.811 62.358 63.200 -0.051 0.000 0.789 134 S HN 0.655 nan 8.310 nan 0.000 0.490 135 I N 1.776 122.304 120.570 -0.071 0.000 2.382 135 I HA 0.325 4.512 4.170 0.029 0.000 0.285 135 I C -0.419 175.544 176.117 -0.256 0.000 1.007 135 I CA -0.328 60.874 61.300 -0.164 0.000 1.142 135 I CB 1.887 39.807 38.000 -0.134 0.000 1.289 135 I HN 0.010 nan 8.210 nan 0.000 0.453 136 S N 4.745 120.266 115.700 -0.298 0.000 2.616 136 S HA 0.599 5.086 4.470 0.029 0.000 0.277 136 S C -0.931 173.378 174.600 -0.485 0.000 1.234 136 S CA -0.281 57.773 58.200 -0.244 0.000 1.028 136 S CB 0.857 63.976 63.200 -0.135 0.000 0.988 136 S HN 0.295 nan 8.310 nan 0.000 0.522 137 Y N 0.245 120.468 120.300 -0.129 0.000 2.485 137 Y HA 0.560 5.128 4.550 0.029 0.000 0.345 137 Y C 0.287 176.138 175.900 -0.081 0.000 0.998 137 Y CA -1.048 56.972 58.100 -0.133 0.000 1.059 137 Y CB 1.295 39.615 38.460 -0.233 0.000 1.234 137 Y HN 0.714 nan 8.280 nan 0.000 0.461 138 A N 4.200 127.078 122.820 0.096 0.000 2.451 138 A HA 0.552 4.889 4.320 0.029 0.000 0.266 138 A C -0.600 177.029 177.584 0.074 0.000 1.119 138 A CA 0.055 52.132 52.037 0.066 0.000 0.786 138 A CB -0.696 18.336 19.000 0.053 0.000 1.061 138 A HN 0.667 nan 8.150 nan 0.000 0.503 139 I N 2.772 123.372 120.570 0.050 0.000 2.465 139 I HA 0.445 4.633 4.170 0.029 0.000 0.291 139 I C 0.305 176.444 176.117 0.038 0.000 1.014 139 I CA -0.260 61.063 61.300 0.040 0.000 1.093 139 I CB 2.275 40.291 38.000 0.027 0.000 1.267 139 I HN 0.732 nan 8.210 nan 0.000 0.431 140 S N 4.089 119.813 115.700 0.039 0.000 2.667 140 S HA 0.646 5.133 4.470 0.029 0.000 0.292 140 S C -0.932 173.687 174.600 0.031 0.000 1.126 140 S CA -0.882 57.339 58.200 0.035 0.000 0.881 140 S CB 2.177 65.399 63.200 0.037 0.000 1.132 140 S HN 0.607 nan 8.310 nan 0.000 0.492 141 Q N 1.253 121.067 119.800 0.023 0.000 2.322 141 Q HA 0.595 4.953 4.340 0.029 0.000 0.265 141 Q C -0.478 175.521 176.000 -0.001 0.000 0.985 141 Q CA -0.471 55.339 55.803 0.012 0.000 0.849 141 Q CB 1.540 30.286 28.738 0.013 0.000 1.274 141 Q HN 0.888 nan 8.270 nan 0.000 0.449 142 S N 2.232 117.918 115.700 -0.022 0.000 2.617 142 S HA 0.207 4.695 4.470 0.029 0.000 0.269 142 S C 0.198 174.777 174.600 -0.034 0.000 1.292 142 S CA -0.582 57.597 58.200 -0.034 0.000 1.010 142 S CB 0.985 64.137 63.200 -0.080 0.000 0.944 142 S HN 0.733 nan 8.310 nan 0.000 0.536 143 D N 0.845 121.228 120.400 -0.029 0.000 2.312 143 D HA -0.087 4.570 4.640 0.029 0.000 0.211 143 D C 0.623 176.901 176.300 -0.037 0.000 0.964 143 D CA 1.077 55.062 54.000 -0.026 0.000 0.877 143 D CB -0.204 40.585 40.800 -0.017 0.000 0.924 143 D HN 0.815 nan 8.370 nan 0.000 0.515 144 D N -0.536 119.833 120.400 -0.052 0.000 2.319 144 D HA 0.086 4.743 4.640 0.029 0.000 0.230 144 D C 1.491 177.751 176.300 -0.067 0.000 1.094 144 D CA 0.425 54.388 54.000 -0.061 0.000 0.856 144 D CB 0.005 40.759 40.800 -0.076 0.000 0.915 144 D HN 0.184 nan 8.370 nan 0.000 0.517 145 G N -0.834 107.931 108.800 -0.058 0.000 2.175 145 G HA2 -0.167 3.810 3.960 0.029 0.000 0.244 145 G HA3 -0.167 3.810 3.960 0.029 0.000 0.244 145 G C 0.674 175.534 174.900 -0.065 0.000 0.982 145 G CA -0.055 45.011 45.100 -0.057 0.000 0.641 145 G HN 0.781 nan 8.290 nan 0.000 0.527 146 G N -0.572 108.181 108.800 -0.079 0.000 2.667 146 G HA2 0.510 4.488 3.960 0.029 0.000 0.250 146 G HA3 0.510 4.488 3.960 0.029 0.000 0.250 146 G C -0.036 174.838 174.900 -0.043 0.000 1.212 146 G CA -0.264 44.783 45.100 -0.088 0.000 0.874 146 G HN 0.430 nan 8.290 nan 0.000 0.561 147 I N 0.460 121.022 120.570 -0.013 0.000 2.433 147 I HA 0.313 4.500 4.170 0.029 0.000 0.292 147 I C -0.371 175.750 176.117 0.008 0.000 1.001 147 I CA -0.528 60.798 61.300 0.043 0.000 1.119 147 I CB 1.598 39.700 38.000 0.170 0.000 1.289 147 I HN 0.033 nan 8.210 nan 0.000 0.438 148 V N 7.498 127.421 119.914 0.015 0.000 2.448 148 V HA 0.511 4.648 4.120 0.029 0.000 0.295 148 V C -0.024 176.096 176.094 0.044 0.000 1.025 148 V CA -0.539 61.777 62.300 0.027 0.000 0.859 148 V CB 2.335 34.191 31.823 0.054 0.000 0.988 148 V HN 0.432 nan 8.190 nan 0.000 0.431 149 I N 4.412 125.008 120.570 0.042 0.000 2.389 149 I HA 0.508 4.695 4.170 0.029 0.000 0.288 149 I C 0.038 176.191 176.117 0.061 0.000 0.999 149 I CA -0.781 60.528 61.300 0.015 0.000 1.129 149 I CB 1.767 39.717 38.000 -0.084 0.000 1.288 149 I HN 0.492 nan 8.210 nan 0.000 0.444 150 R N 6.027 126.588 120.500 0.102 0.000 2.248 150 R HA 0.368 4.726 4.340 0.029 0.000 0.328 150 R C -1.375 175.060 176.300 0.225 0.000 1.067 150 R CA -0.151 56.029 56.100 0.135 0.000 0.924 150 R CB 0.458 30.827 30.300 0.115 0.000 1.013 150 R HN 0.448 nan 8.270 nan 0.000 0.454 151 V N 9.001 129.050 119.914 0.225 0.000 2.311 151 V HA 0.364 4.502 4.120 0.029 0.000 0.275 151 V C -2.060 174.261 176.094 0.378 0.000 1.022 151 V CA -2.104 60.400 62.300 0.339 0.000 0.830 151 V CB 1.255 33.243 31.823 0.275 0.000 1.012 151 V HN 0.796 nan 8.190 nan 0.000 0.452 152 P HA 0.206 nan 4.420 nan 0.000 0.271 152 P C 0.024 177.567 177.300 0.405 0.000 1.218 152 P CA -0.007 63.270 63.100 0.293 0.000 0.780 152 P CB 0.596 32.393 31.700 0.162 0.000 0.901 153 A N 2.368 125.346 122.820 0.264 0.000 2.561 153 A HA 0.207 4.544 4.320 0.029 0.000 0.234 153 A C 0.276 177.866 177.584 0.011 0.000 1.055 153 A CA 0.911 52.935 52.037 -0.021 0.000 0.756 153 A CB -0.466 18.507 19.000 -0.044 0.000 0.986 153 A HN 0.562 nan 8.150 nan 0.000 0.505 154 D N 0.791 121.141 120.400 -0.083 0.000 2.931 154 D HA 0.440 5.097 4.640 0.029 0.000 0.215 154 D C 0.571 176.869 176.300 -0.003 0.000 1.297 154 D CA 0.222 54.242 54.000 0.032 0.000 0.892 154 D CB 1.622 42.517 40.800 0.159 0.000 1.642 154 D HN 0.472 nan 8.370 nan 0.000 0.560 155 A N 3.666 126.495 122.820 0.014 0.000 2.024 155 A HA -0.160 4.178 4.320 0.029 0.000 0.220 155 A C 1.401 179.032 177.584 0.078 0.000 1.164 155 A CA 1.380 53.436 52.037 0.031 0.000 0.643 155 A CB -0.384 18.634 19.000 0.030 0.000 0.806 155 A HN 0.707 nan 8.150 nan 0.000 0.451 156 N N -1.146 117.612 118.700 0.097 0.000 2.336 156 N HA 0.363 5.120 4.740 0.029 0.000 0.189 156 N C 0.842 176.448 175.510 0.161 0.000 1.113 156 N CA 0.214 53.345 53.050 0.135 0.000 0.858 156 N CB 0.309 38.868 38.487 0.120 0.000 0.970 156 N HN 0.630 nan 8.380 nan 0.000 0.471 157 G N 1.162 110.075 108.800 0.188 0.000 2.752 157 G HA2 -0.251 3.726 3.960 0.029 0.000 0.234 157 G HA3 -0.251 3.726 3.960 0.029 0.000 0.234 157 G C -0.911 174.164 174.900 0.293 0.000 1.367 157 G CA -0.684 44.588 45.100 0.287 0.000 0.879 157 G HN 0.123 nan 8.290 nan 0.000 0.563 158 R N 0.052 120.734 120.500 0.305 0.000 2.673 158 R HA 0.628 4.985 4.340 0.029 0.000 0.281 158 R C -0.669 175.803 176.300 0.286 0.000 0.991 158 R CA -0.747 55.573 56.100 0.367 0.000 0.896 158 R CB 2.011 32.647 30.300 0.560 0.000 1.201 158 R HN 0.645 nan 8.270 nan 0.000 0.457 159 K N 2.828 123.438 120.400 0.351 0.000 2.640 159 K HA 0.423 4.760 4.320 0.029 0.000 0.245 159 K C -1.122 175.691 176.600 0.355 0.000 0.962 159 K CA -0.469 55.972 56.287 0.256 0.000 0.896 159 K CB 1.335 34.029 32.500 0.323 0.000 1.147 159 K HN 0.494 nan 8.250 nan 0.000 0.445 160 F N -1.401 118.577 119.950 0.047 0.000 2.626 160 F HA 0.593 5.138 4.527 0.029 0.000 0.311 160 F C -0.502 175.303 175.800 0.008 0.000 1.088 160 F CA -1.199 56.869 58.000 0.114 0.000 0.949 160 F CB 1.678 40.713 39.000 0.058 0.000 1.322 160 F HN 0.178 nan 8.300 nan 0.000 0.461 161 S N 1.513 117.431 115.700 0.364 0.000 2.442 161 S HA 0.703 5.190 4.470 0.029 0.000 0.297 161 S C -1.143 173.562 174.600 0.174 0.000 1.131 161 S CA -0.484 57.877 58.200 0.269 0.000 1.092 161 S CB 0.896 64.342 63.200 0.411 0.000 0.998 161 S HN 0.624 nan 8.310 nan 0.000 0.478 162 V N 6.029 125.963 119.914 0.033 0.000 2.370 162 V HA 0.484 4.621 4.120 0.029 0.000 0.279 162 V C -0.217 175.670 176.094 -0.346 0.000 1.029 162 V CA -0.482 61.717 62.300 -0.168 0.000 0.870 162 V CB 1.172 32.860 31.823 -0.225 0.000 0.984 162 V HN 0.878 nan 8.190 nan 0.000 0.451 163 E N 4.655 124.598 120.200 -0.428 0.000 2.218 163 E HA 0.508 4.875 4.350 0.029 0.000 0.263 163 E C -1.613 174.751 176.600 -0.393 0.000 0.879 163 E CA -0.481 55.760 56.400 -0.265 0.000 0.762 163 E CB 2.301 31.991 29.700 -0.017 0.000 1.166 163 E HN 0.514 nan 8.360 nan 0.000 0.415 164 F N 2.024 122.031 119.950 0.095 0.000 2.415 164 F HA 0.268 4.812 4.527 0.029 0.000 0.348 164 F C 1.704 177.551 175.800 0.078 0.000 1.119 164 F CA -0.747 57.302 58.000 0.081 0.000 1.069 164 F CB 1.512 40.571 39.000 0.097 0.000 1.124 164 F HN 0.432 nan 8.300 nan 0.000 0.472 165 K N 0.854 121.382 120.400 0.214 0.000 2.044 165 K HA -0.212 4.125 4.320 0.029 0.000 0.210 165 K C 1.844 178.523 176.600 0.131 0.000 1.049 165 K CA 2.254 58.623 56.287 0.137 0.000 0.927 165 K CB -0.173 32.387 32.500 0.100 0.000 0.713 165 K HN 0.843 nan 8.250 nan 0.000 0.443 166 T N -2.320 112.316 114.554 0.136 0.000 3.118 166 T HA -0.058 4.310 4.350 0.029 0.000 0.260 166 T C 1.254 176.017 174.700 0.105 0.000 1.139 166 T CA 1.240 63.396 62.100 0.093 0.000 1.085 166 T CB 0.016 68.920 68.868 0.060 0.000 0.934 166 T HN 0.281 nan 8.240 nan 0.000 0.518 167 D N 0.239 120.738 120.400 0.165 0.000 2.354 167 D HA 0.169 4.827 4.640 0.029 0.000 0.209 167 D C 0.357 176.762 176.300 0.176 0.000 1.015 167 D CA -0.180 53.926 54.000 0.177 0.000 0.867 167 D CB -0.197 40.768 40.800 0.276 0.000 0.933 167 D HN 0.400 nan 8.370 nan 0.000 0.520 168 L N 1.346 122.664 121.223 0.159 0.000 2.453 168 L HA 0.082 4.439 4.340 0.029 0.000 0.272 168 L C -0.308 176.637 176.870 0.125 0.000 1.182 168 L CA -0.212 54.715 54.840 0.146 0.000 0.858 168 L CB 0.221 42.347 42.059 0.112 0.000 1.120 168 L HN 0.097 nan 8.230 nan 0.000 0.474 169 Y N 2.135 122.429 120.300 -0.010 0.000 2.360 169 Y HA 0.306 4.873 4.550 0.028 0.000 0.337 169 Y C 0.013 175.831 175.900 -0.136 0.000 1.039 169 Y CA -0.657 57.365 58.100 -0.130 0.000 1.109 169 Y CB 1.650 39.946 38.460 -0.272 0.000 1.201 169 Y HN 0.455 nan 8.280 nan 0.000 0.458 170 T N 7.806 121.798 114.554 -0.937 0.000 2.781 170 T HA 0.308 4.675 4.350 0.029 0.000 0.305 170 T C -0.776 173.415 174.700 -0.847 0.000 1.001 170 T CA -0.223 61.517 62.100 -0.600 0.000 0.950 170 T CB -0.606 68.049 68.868 -0.354 0.000 0.955 170 T HN 0.383 nan 8.240 nan 0.000 0.471 171 F N 3.606 123.425 119.950 -0.219 0.000 2.504 171 F HA 0.350 4.894 4.527 0.028 0.000 0.369 171 F C 0.467 176.295 175.800 0.047 0.000 1.082 171 F CA -0.488 57.497 58.000 -0.026 0.000 1.216 171 F CB 0.355 39.388 39.000 0.055 0.000 1.108 171 F HN 0.261 nan 8.300 nan 0.000 0.554 172 L N 3.099 124.472 121.223 0.250 0.000 2.365 172 L HA 0.588 4.945 4.340 0.029 0.000 0.273 172 L C -0.215 176.866 176.870 0.352 0.000 1.000 172 L CA -0.631 54.343 54.840 0.223 0.000 0.819 172 L CB 2.065 44.184 42.059 0.098 0.000 1.284 172 L HN 0.515 nan 8.230 nan 0.000 0.418 173 S N -0.134 115.722 115.700 0.259 0.000 2.548 173 S HA 0.348 4.836 4.470 0.029 0.000 0.286 173 S C -0.342 174.330 174.600 0.121 0.000 1.098 173 S CA -0.684 57.638 58.200 0.204 0.000 0.930 173 S CB 1.499 64.796 63.200 0.162 0.000 1.070 173 S HN 0.758 nan 8.310 nan 0.000 0.480 174 D N 1.913 122.367 120.400 0.089 0.000 2.342 174 D HA 0.253 4.911 4.640 0.029 0.000 0.221 174 D C 1.280 177.609 176.300 0.047 0.000 1.101 174 D CA 0.590 54.628 54.000 0.063 0.000 0.837 174 D CB -0.308 40.526 40.800 0.056 0.000 0.938 174 D HN 1.016 nan 8.370 nan 0.000 0.508 175 G N 0.621 109.448 108.800 0.045 0.000 2.199 175 G HA2 -0.381 3.596 3.960 0.029 0.000 0.254 175 G HA3 -0.381 3.596 3.960 0.029 0.000 0.254 175 G C 0.839 175.750 174.900 0.018 0.000 0.982 175 G CA 0.428 45.547 45.100 0.033 0.000 0.632 175 G HN 0.542 nan 8.290 nan 0.000 0.529 176 N N 0.230 118.936 118.700 0.009 0.000 2.486 176 N HA 0.090 4.847 4.740 0.029 0.000 0.242 176 N C 0.406 175.898 175.510 -0.031 0.000 1.083 176 N CA 0.947 53.998 53.050 0.002 0.000 0.844 176 N CB 0.834 39.333 38.487 0.019 0.000 1.527 176 N HN 0.719 nan 8.380 nan 0.000 0.462 177 E N -0.647 119.535 120.200 -0.030 0.000 2.429 177 E HA 0.193 4.560 4.350 0.029 0.000 0.276 177 E C -1.411 175.188 176.600 -0.003 0.000 0.953 177 E CA -0.832 55.532 56.400 -0.060 0.000 0.787 177 E CB 0.842 30.549 29.700 0.011 0.000 1.307 177 E HN 0.047 nan 8.360 nan 0.000 0.458 178 Y N 0.451 120.791 120.300 0.066 0.000 2.497 178 Y HA 0.275 4.844 4.550 0.032 0.000 0.334 178 Y C 0.657 176.617 175.900 0.100 0.000 1.199 178 Y CA -0.415 57.757 58.100 0.120 0.000 1.425 178 Y CB 1.195 39.763 38.460 0.180 0.000 1.291 178 Y HN 0.393 nan 8.280 nan 0.000 0.562 179 V N -1.182 118.904 119.914 0.287 0.000 3.001 179 V HA 0.391 4.528 4.120 0.029 0.000 0.314 179 V C 0.392 176.572 176.094 0.144 0.000 1.099 179 V CA -0.371 62.031 62.300 0.170 0.000 0.989 179 V CB 1.493 33.389 31.823 0.121 0.000 1.040 179 V HN 0.858 nan 8.190 nan 0.000 0.434 180 T N -1.116 113.499 114.554 0.101 0.000 3.067 180 T HA 0.267 4.635 4.350 0.029 0.000 0.257 180 T C 0.722 175.450 174.700 0.046 0.000 1.105 180 T CA 0.739 62.888 62.100 0.081 0.000 1.104 180 T CB -0.390 68.516 68.868 0.063 0.000 0.925 180 T HN 1.598 nan 8.240 nan 0.000 0.498 181 S N -1.205 114.521 115.700 0.043 0.000 2.625 181 S HA 0.691 5.178 4.470 0.029 0.000 0.271 181 S C 0.321 174.942 174.600 0.035 0.000 1.161 181 S CA -0.313 57.902 58.200 0.025 0.000 0.820 181 S CB 1.298 64.509 63.200 0.017 0.000 1.137 181 S HN 1.399 nan 8.310 nan 0.000 0.470 182 G N 0.455 109.271 108.800 0.026 0.000 2.598 182 G HA2 0.312 4.290 3.960 0.029 0.000 0.244 182 G HA3 0.312 4.290 3.960 0.029 0.000 0.244 182 G C 1.097 176.023 174.900 0.044 0.000 1.302 182 G CA 0.712 45.831 45.100 0.031 0.000 0.903 182 G HN 2.773 nan 8.290 nan 0.000 0.575 183 G N -1.772 107.057 108.800 0.049 0.000 2.575 183 G HA2 0.235 4.212 3.960 0.029 0.000 0.267 183 G HA3 0.235 4.212 3.960 0.029 0.000 0.267 183 G C 0.278 175.214 174.900 0.061 0.000 1.264 183 G CA 0.978 46.115 45.100 0.062 0.000 0.935 183 G HN 2.302 nan 8.290 nan 0.000 0.568 184 S N -1.379 114.369 115.700 0.079 0.000 2.542 184 S HA 0.600 5.087 4.470 0.029 0.000 0.293 184 S C 0.020 174.683 174.600 0.105 0.000 1.089 184 S CA -0.338 57.909 58.200 0.079 0.000 0.961 184 S CB 2.153 65.398 63.200 0.076 0.000 1.062 184 S HN 1.111 nan 8.310 nan 0.000 0.483 185 V N 3.180 123.148 119.914 0.090 0.000 2.479 185 V HA 0.099 4.237 4.120 0.029 0.000 0.281 185 V C 1.091 177.275 176.094 0.150 0.000 1.031 185 V CA 0.158 62.522 62.300 0.107 0.000 1.038 185 V CB 0.698 32.565 31.823 0.074 0.000 0.981 185 V HN 0.859 nan 8.190 nan 0.000 0.478 186 V N 1.753 121.795 119.914 0.214 0.000 3.477 186 V HA 0.780 4.918 4.120 0.029 0.000 0.297 186 V C 0.594 176.842 176.094 0.256 0.000 1.433 186 V CA 0.618 63.064 62.300 0.243 0.000 1.052 186 V CB 0.229 32.228 31.823 0.292 0.000 0.895 186 V HN 1.016 nan 8.190 nan 0.000 0.438 187 G N -0.582 108.381 108.800 0.271 0.000 2.442 187 G HA2 0.529 4.507 3.960 0.029 0.000 0.296 187 G HA3 0.529 4.507 3.960 0.029 0.000 0.296 187 G C -1.881 173.201 174.900 0.303 0.000 1.564 187 G CA -0.129 45.139 45.100 0.282 0.000 0.828 187 G HN 0.464 nan 8.290 nan 0.000 0.571 188 V N 1.528 121.598 119.914 0.260 0.000 2.482 188 V HA 0.766 4.903 4.120 0.029 0.000 0.295 188 V C -0.253 175.979 176.094 0.230 0.000 1.026 188 V CA -0.504 61.919 62.300 0.206 0.000 0.856 188 V CB 1.255 33.152 31.823 0.124 0.000 1.001 188 V HN 1.124 nan 8.190 nan 0.000 0.424 189 E N 4.852 125.178 120.200 0.209 0.000 2.430 189 E HA 0.604 4.972 4.350 0.029 0.000 0.279 189 E C -3.233 173.481 176.600 0.189 0.000 1.003 189 E CA -2.494 53.937 56.400 0.051 0.000 0.801 189 E CB 2.422 31.933 29.700 -0.315 0.000 1.313 189 E HN 0.310 nan 8.360 nan 0.000 0.459 190 P HA -0.018 nan 4.420 nan 0.000 0.264 190 P C 0.297 177.756 177.300 0.265 0.000 1.183 190 P CA 0.236 63.494 63.100 0.263 0.000 0.763 190 P CB 0.589 32.480 31.700 0.319 0.000 0.807 191 T N 1.139 115.822 114.554 0.215 0.000 2.708 191 T HA -0.087 4.281 4.350 0.029 0.000 0.266 191 T C 0.707 175.506 174.700 0.166 0.000 1.037 191 T CA 1.423 63.604 62.100 0.135 0.000 1.146 191 T CB -0.395 68.526 68.868 0.088 0.000 0.865 191 T HN 0.464 nan 8.240 nan 0.000 0.435 192 N N 1.765 120.609 118.700 0.239 0.000 2.898 192 N HA 0.514 5.272 4.740 0.029 0.000 0.245 192 N C -0.795 174.958 175.510 0.405 0.000 1.185 192 N CA -0.163 53.071 53.050 0.306 0.000 0.879 192 N CB 1.296 39.931 38.487 0.248 0.000 1.157 192 N HN 0.277 nan 8.380 nan 0.000 0.503 193 A N 1.646 124.647 122.820 0.302 0.000 2.445 193 A HA 0.328 4.666 4.320 0.029 0.000 0.242 193 A C -0.057 177.639 177.584 0.186 0.000 1.075 193 A CA 0.045 52.246 52.037 0.272 0.000 0.777 193 A CB 0.293 19.381 19.000 0.146 0.000 1.013 193 A HN 0.563 nan 8.150 nan 0.000 0.493 194 L N 3.326 124.590 121.223 0.069 0.000 2.446 194 L HA 0.580 4.938 4.340 0.029 0.000 0.268 194 L C -1.030 175.762 176.870 -0.131 0.000 0.975 194 L CA -0.141 54.627 54.840 -0.120 0.000 0.848 194 L CB 1.832 43.606 42.059 -0.475 0.000 1.225 194 L HN 0.410 nan 8.230 nan 0.000 0.410 195 V N 5.901 125.689 119.914 -0.210 0.000 2.513 195 V HA 0.572 4.710 4.120 0.029 0.000 0.299 195 V C -0.230 175.426 176.094 -0.731 0.000 1.035 195 V CA -0.587 61.430 62.300 -0.471 0.000 0.889 195 V CB 1.883 33.333 31.823 -0.622 0.000 0.988 195 V HN 0.490 nan 8.190 nan 0.000 0.440 196 I N 4.652 124.644 120.570 -0.964 0.000 2.378 196 I HA 0.453 4.640 4.170 0.029 0.000 0.291 196 I C -0.612 174.924 176.117 -0.969 0.000 0.992 196 I CA -0.338 60.388 61.300 -0.956 0.000 1.154 196 I CB 1.341 38.671 38.000 -1.117 0.000 1.315 196 I HN 0.494 nan 8.210 nan 0.000 0.448 197 F N 4.810 124.480 119.950 -0.467 0.000 2.311 197 F HA 0.518 5.062 4.527 0.028 0.000 0.371 197 F C 0.687 176.100 175.800 -0.644 0.000 1.083 197 F CA -0.937 56.805 58.000 -0.431 0.000 1.113 197 F CB 1.378 40.238 39.000 -0.233 0.000 1.349 197 F HN 0.548 nan 8.300 nan 0.000 0.470 198 A N 2.918 125.419 122.820 -0.532 0.000 2.506 198 A HA 0.535 4.872 4.320 0.029 0.000 0.320 198 A C -0.098 177.294 177.584 -0.319 0.000 1.424 198 A CA -0.305 51.131 52.037 -1.002 0.000 1.044 198 A CB -0.017 18.471 19.000 -0.852 0.000 1.140 198 A HN 0.552 nan 8.150 nan 0.000 0.538 199 S N 4.333 119.851 115.700 -0.303 0.000 2.525 199 S HA 0.634 5.122 4.470 0.029 0.000 0.290 199 S C -2.541 172.117 174.600 0.096 0.000 1.152 199 S CA -1.092 57.065 58.200 -0.073 0.000 1.072 199 S CB 1.234 64.226 63.200 -0.347 0.000 1.027 199 S HN 0.652 nan 8.310 nan 0.000 0.500 200 P HA 0.187 nan 4.420 nan 0.000 0.272 200 P C -0.587 176.831 177.300 0.197 0.000 1.223 200 P CA -0.429 62.754 63.100 0.138 0.000 0.784 200 P CB 0.230 32.020 31.700 0.150 0.000 0.923 201 F N 0.650 120.761 119.950 0.268 0.000 2.595 201 F HA -0.026 4.518 4.527 0.029 0.000 0.359 201 F C 1.468 177.393 175.800 0.207 0.000 1.147 201 F CA 0.099 58.266 58.000 0.278 0.000 1.341 201 F CB -0.221 38.894 39.000 0.192 0.000 1.104 201 F HN 0.144 nan 8.300 nan 0.000 0.603 202 L N 4.352 125.773 121.223 0.329 0.000 2.506 202 L HA 0.122 4.479 4.340 0.029 0.000 0.281 202 L C -1.852 175.118 176.870 0.166 0.000 1.228 202 L CA -1.439 53.503 54.840 0.170 0.000 0.850 202 L CB -0.714 41.405 42.059 0.100 0.000 1.110 202 L HN 0.365 nan 8.230 nan 0.000 0.496 203 P HA 0.056 nan 4.420 nan 0.000 0.265 203 P C 0.642 177.985 177.300 0.070 0.000 1.193 203 P CA 0.048 63.207 63.100 0.098 0.000 0.765 203 P CB 0.445 32.199 31.700 0.091 0.000 0.823 204 S N 2.464 118.191 115.700 0.046 0.000 2.389 204 S HA -0.229 4.259 4.470 0.029 0.000 0.231 204 S C 2.141 176.718 174.600 -0.038 0.000 1.052 204 S CA 1.600 59.800 58.200 0.000 0.000 1.053 204 S CB -1.767 61.441 63.200 0.012 0.000 0.886 204 S HN 0.584 nan 8.310 nan 0.000 0.456 205 G N 0.851 109.656 108.800 0.009 0.000 2.470 205 G HA2 -0.020 3.958 3.960 0.029 0.000 0.220 205 G HA3 -0.020 3.958 3.960 0.029 0.000 0.220 205 G C 1.283 176.239 174.900 0.095 0.000 1.121 205 G CA 0.831 45.944 45.100 0.022 0.000 0.766 205 G HN 0.453 nan 8.290 nan 0.000 0.553 206 M N 0.220 119.893 119.600 0.122 0.000 2.561 206 M HA 0.349 4.846 4.480 0.029 0.000 0.238 206 M C 0.323 176.782 176.300 0.264 0.000 1.131 206 M CA 0.062 55.531 55.300 0.281 0.000 1.046 206 M CB -0.037 32.682 32.600 0.198 0.000 1.532 206 M HN 0.056 nan 8.290 nan 0.000 0.497 207 I N 3.106 123.641 120.570 -0.059 0.000 2.307 207 I HA 0.211 4.398 4.170 0.029 0.000 0.289 207 I C -1.958 173.716 176.117 -0.738 0.000 1.021 207 I CA -1.776 59.271 61.300 -0.421 0.000 1.224 207 I CB 1.207 38.985 38.000 -0.370 0.000 1.376 207 I HN -0.087 nan 8.210 nan 0.000 0.470 208 P HA 0.068 nan 4.420 nan 0.000 0.275 208 P C -0.800 175.967 177.300 -0.890 0.000 1.227 208 P CA -0.092 62.266 63.100 -1.235 0.000 0.781 208 P CB 0.560 31.104 31.700 -1.926 0.000 0.906 209 H N 2.886 121.664 119.070 -0.486 0.000 2.878 209 H HA 0.251 4.824 4.556 0.029 0.000 0.290 209 H C 0.502 175.625 175.328 -0.343 0.000 1.065 209 H CA 0.357 56.195 56.048 -0.349 0.000 1.477 209 H CB 0.176 29.802 29.762 -0.227 0.000 1.484 209 H HN 0.334 nan 8.280 nan 0.000 0.504 210 M N 2.305 121.769 119.600 -0.227 0.000 2.363 210 M HA 0.275 4.772 4.480 0.029 0.000 0.343 210 M C 0.544 176.766 176.300 -0.130 0.000 1.165 210 M CA -0.532 54.626 55.300 -0.236 0.000 1.046 210 M CB 1.951 34.355 32.600 -0.326 0.000 1.648 210 M HN 0.594 nan 8.290 nan 0.000 0.452 211 T N -1.397 113.096 114.554 -0.102 0.000 2.865 211 T HA 0.549 4.916 4.350 0.029 0.000 0.294 211 T C -2.556 172.116 174.700 -0.047 0.000 1.119 211 T CA -1.739 60.323 62.100 -0.063 0.000 1.007 211 T CB 1.711 70.549 68.868 -0.051 0.000 1.225 211 T HN 0.287 nan 8.240 nan 0.000 0.515 212 P HA -0.011 nan 4.420 nan 0.000 0.216 212 P C 0.897 178.186 177.300 -0.019 0.000 1.150 212 P CA 1.068 64.157 63.100 -0.018 0.000 0.837 212 P CB 0.048 31.740 31.700 -0.014 0.000 0.786 213 D N -1.774 118.614 120.400 -0.019 0.000 2.289 213 D HA -0.064 4.594 4.640 0.029 0.000 0.207 213 D C 1.567 177.859 176.300 -0.013 0.000 0.966 213 D CA 0.637 54.629 54.000 -0.013 0.000 0.868 213 D CB -0.292 40.503 40.800 -0.008 0.000 0.943 213 D HN 0.108 nan 8.370 nan 0.000 0.514 214 N N 0.149 118.832 118.700 -0.029 0.000 2.376 214 N HA -0.044 4.713 4.740 0.029 0.000 0.177 214 N C -0.496 174.973 175.510 -0.068 0.000 1.024 214 N CA 0.701 53.726 53.050 -0.043 0.000 0.893 214 N CB 0.552 38.998 38.487 -0.068 0.000 0.980 214 N HN -0.096 nan 8.380 nan 0.000 0.439 215 T N 0.313 114.832 114.554 -0.058 0.000 2.928 215 T HA 0.166 4.533 4.350 0.029 0.000 0.296 215 T C -1.025 173.667 174.700 -0.014 0.000 1.000 215 T CA -0.560 61.507 62.100 -0.055 0.000 0.989 215 T CB 2.145 70.963 68.868 -0.083 0.000 1.005 215 T HN -0.057 nan 8.240 nan 0.000 0.442 216 Q N 2.494 122.288 119.800 -0.009 0.000 2.369 216 Q HA 0.311 4.668 4.340 0.029 0.000 0.247 216 Q C -0.418 175.571 176.000 -0.019 0.000 1.083 216 Q CA 0.046 55.839 55.803 -0.017 0.000 0.905 216 Q CB 0.162 28.886 28.738 -0.023 0.000 1.305 216 Q HN 0.548 nan 8.270 nan 0.000 0.465 217 T N 6.360 120.919 114.554 0.008 0.000 2.737 217 T HA 0.248 4.615 4.350 0.029 0.000 0.296 217 T C 0.089 174.730 174.700 -0.099 0.000 0.922 217 T CA -0.430 61.669 62.100 -0.002 0.000 1.079 217 T CB 0.144 69.062 68.868 0.083 0.000 0.892 217 T HN 0.527 nan 8.240 nan 0.000 0.514 218 M N 2.689 122.152 119.600 -0.228 0.000 2.228 218 M HA 0.254 4.752 4.480 0.029 0.000 0.326 218 M C 0.654 177.006 176.300 0.086 0.000 1.122 218 M CA -0.086 55.128 55.300 -0.143 0.000 1.161 218 M CB 0.410 32.748 32.600 -0.437 0.000 1.437 218 M HN 0.380 nan 8.290 nan 0.000 0.465 219 T N 3.180 117.833 114.554 0.164 0.000 2.770 219 T HA 0.434 4.801 4.350 0.029 0.000 0.283 219 T C -2.354 172.383 174.700 0.061 0.000 0.988 219 T CA -1.202 60.965 62.100 0.110 0.000 0.957 219 T CB 1.069 69.952 68.868 0.026 0.000 0.930 219 T HN 0.339 nan 8.240 nan 0.000 0.443 220 P HA 0.372 nan 4.420 nan 0.000 0.261 220 P C 0.468 177.593 177.300 -0.292 0.000 1.173 220 P CA 0.868 63.606 63.100 -0.604 0.000 0.760 220 P CB 0.310 31.771 31.700 -0.398 0.000 0.783 221 G N 3.329 111.921 108.800 -0.345 0.000 2.325 221 G HA2 0.064 4.041 3.960 0.029 0.000 0.285 221 G HA3 0.064 4.041 3.960 0.029 0.000 0.285 221 G C -3.314 170.922 174.900 -1.107 0.000 1.303 221 G CA -0.933 43.906 45.100 -0.436 0.000 0.970 221 G HN 0.373 nan 8.290 nan 0.000 0.490 222 P HA 0.372 nan 4.420 nan 0.000 0.271 222 P C -0.181 176.769 177.300 -0.583 0.000 1.220 222 P CA 0.158 62.429 63.100 -1.382 0.000 0.768 222 P CB 0.603 31.944 31.700 -0.597 0.000 0.848 223 I N 3.822 124.139 120.570 -0.420 0.000 2.281 223 I HA 0.156 4.343 4.170 0.029 0.000 0.293 223 I C 0.838 176.959 176.117 0.008 0.000 1.085 223 I CA -0.330 60.948 61.300 -0.038 0.000 1.257 223 I CB -0.087 38.001 38.000 0.147 0.000 1.430 223 I HN 0.199 nan 8.210 nan 0.000 0.489 224 N N 5.090 123.787 118.700 -0.005 0.000 2.476 224 N HA 0.241 4.998 4.740 0.029 0.000 0.275 224 N C -0.237 175.265 175.510 -0.013 0.000 1.190 224 N CA -0.616 52.432 53.050 -0.002 0.000 0.977 224 N CB 0.586 39.045 38.487 -0.047 0.000 1.200 224 N HN 0.395 nan 8.380 nan 0.000 0.515 225 N N 0.296 118.969 118.700 -0.045 0.000 2.412 225 N HA 0.093 4.850 4.740 0.029 0.000 0.254 225 N C 1.419 176.608 175.510 -0.534 0.000 1.232 225 N CA 0.988 53.918 53.050 -0.200 0.000 0.880 225 N CB 0.111 38.551 38.487 -0.077 0.000 1.076 225 N HN 0.771 nan 8.380 nan 0.000 0.458 226 G N 1.834 109.913 108.800 -1.201 0.000 2.245 226 G HA2 -0.333 3.644 3.960 0.029 0.000 0.264 226 G HA3 -0.333 3.644 3.960 0.029 0.000 0.264 226 G C 0.755 175.092 174.900 -0.939 0.000 0.985 226 G CA 0.460 44.880 45.100 -1.134 0.000 0.625 226 G HN 0.573 nan 8.290 nan 0.000 0.536 227 D N 0.098 120.107 120.400 -0.651 0.000 2.265 227 D HA -0.082 4.575 4.640 0.029 0.000 0.208 227 D C 2.060 178.279 176.300 -0.135 0.000 0.977 227 D CA 1.507 55.356 54.000 -0.252 0.000 0.871 227 D CB -0.431 40.340 40.800 -0.048 0.000 0.925 227 D HN 0.940 nan 8.370 nan 0.000 0.485 228 W N 0.709 121.971 121.300 -0.063 0.000 3.047 228 W HA 0.360 5.038 4.660 0.029 0.000 0.250 228 W C 1.205 177.680 176.519 -0.073 0.000 1.314 228 W CA 0.231 57.525 57.345 -0.085 0.000 1.540 228 W CB -0.425 29.009 29.460 -0.042 0.000 1.127 228 W HN 0.052 nan 8.180 nan 0.000 0.679 229 G N 1.636 110.301 108.800 -0.225 0.000 2.601 229 G HA2 -0.003 3.975 3.960 0.029 0.000 0.252 229 G HA3 -0.003 3.975 3.960 0.029 0.000 0.252 229 G C 0.266 175.142 174.900 -0.040 0.000 1.294 229 G CA 0.983 46.001 45.100 -0.136 0.000 0.912 229 G HN 1.249 nan 8.290 nan 0.000 0.574 230 A N -0.904 121.910 122.820 -0.010 0.000 2.897 230 A HA 0.594 4.931 4.320 0.029 0.000 0.230 230 A C 0.476 178.085 177.584 0.040 0.000 0.896 230 A CA 0.376 52.429 52.037 0.027 0.000 1.114 230 A CB 0.321 19.319 19.000 -0.004 0.000 1.230 230 A HN 0.508 nan 8.150 nan 0.000 0.481 231 K N -0.443 119.981 120.400 0.040 0.000 2.148 231 K HA 0.466 4.803 4.320 0.029 0.000 0.239 231 K C 0.891 177.513 176.600 0.036 0.000 1.018 231 K CA -0.394 55.910 56.287 0.029 0.000 0.923 231 K CB 0.976 33.477 32.500 0.002 0.000 1.117 231 K HN 0.144 nan 8.250 nan 0.000 0.477 232 S N 0.200 115.903 115.700 0.005 0.000 2.382 232 S HA -0.040 4.448 4.470 0.029 0.000 0.228 232 S C 0.957 175.398 174.600 -0.265 0.000 1.027 232 S CA 0.991 59.134 58.200 -0.095 0.000 0.991 232 S CB -0.068 63.090 63.200 -0.069 0.000 0.823 232 S HN 0.377 nan 8.310 nan 0.000 0.469 233 I N 1.222 121.700 120.570 -0.153 0.000 2.509 233 I HA 0.396 4.583 4.170 0.029 0.000 0.293 233 I C -1.148 174.972 176.117 0.005 0.000 1.020 233 I CA -0.820 60.415 61.300 -0.108 0.000 1.088 233 I CB 1.998 39.843 38.000 -0.257 0.000 1.267 233 I HN 0.009 nan 8.210 nan 0.000 0.430 234 L N 7.533 128.814 121.223 0.096 0.000 2.280 234 L HA 0.448 4.806 4.340 0.029 0.000 0.287 234 L C -1.434 175.497 176.870 0.102 0.000 1.023 234 L CA -0.321 54.549 54.840 0.051 0.000 0.819 234 L CB 0.731 42.836 42.059 0.076 0.000 1.212 234 L HN 0.453 nan 8.230 nan 0.000 0.420 235 Y N 5.889 126.087 120.300 -0.170 0.000 2.328 235 Y HA 0.539 5.106 4.550 0.029 0.000 0.337 235 Y C -1.594 174.147 175.900 -0.265 0.000 0.966 235 Y CA -1.801 56.264 58.100 -0.059 0.000 1.136 235 Y CB 0.990 39.440 38.460 -0.016 0.000 1.170 235 Y HN 0.506 nan 8.280 nan 0.000 0.470 236 F N 8.948 128.801 119.950 -0.162 0.000 2.303 236 F HA 0.431 4.975 4.527 0.029 0.000 0.368 236 F C -1.976 173.544 175.800 -0.466 0.000 1.105 236 F CA -2.175 55.538 58.000 -0.478 0.000 1.153 236 F CB 0.626 39.297 39.000 -0.548 0.000 1.362 236 F HN 0.403 nan 8.300 nan 0.000 0.511 237 P HA 0.151 nan 4.420 nan 0.000 0.274 237 P C -2.659 174.707 177.300 0.110 0.000 1.260 237 P CA -1.716 61.195 63.100 -0.314 0.000 0.793 237 P CB -0.044 31.450 31.700 -0.344 0.000 1.048 238 P HA 0.246 nan 4.420 nan 0.000 0.264 238 P C 0.321 177.706 177.300 0.142 0.000 1.183 238 P CA 1.252 64.415 63.100 0.105 0.000 0.763 238 P CB -0.255 31.469 31.700 0.040 0.000 0.807 239 G N 0.523 109.432 108.800 0.182 0.000 2.368 239 G HA2 0.240 4.218 3.960 0.029 0.000 0.302 239 G HA3 0.240 4.218 3.960 0.029 0.000 0.302 239 G C -1.852 173.121 174.900 0.123 0.000 1.329 239 G CA -0.749 44.392 45.100 0.068 0.000 0.935 239 G HN 0.371 nan 8.290 nan 0.000 0.590 240 V N 0.552 120.430 119.914 -0.061 0.000 2.459 240 V HA 0.780 4.917 4.120 0.029 0.000 0.295 240 V C -0.925 175.149 176.094 -0.034 0.000 1.029 240 V CA -0.596 61.775 62.300 0.117 0.000 0.874 240 V CB 1.114 33.022 31.823 0.141 0.000 0.985 240 V HN 0.686 nan 8.190 nan 0.000 0.438 241 Y N 2.677 123.172 120.300 0.326 0.000 2.545 241 Y HA 0.769 5.336 4.550 0.029 0.000 0.348 241 Y C -0.537 175.559 175.900 0.327 0.000 1.002 241 Y CA -1.199 57.032 58.100 0.219 0.000 1.039 241 Y CB 1.964 40.513 38.460 0.148 0.000 1.271 241 Y HN 0.822 nan 8.280 nan 0.000 0.467 242 W N 1.566 122.990 121.300 0.206 0.000 3.425 242 W HA 0.689 5.366 4.660 0.028 0.000 0.318 242 W C -2.143 174.426 176.519 0.084 0.000 1.201 242 W CA -1.501 55.903 57.345 0.098 0.000 1.212 242 W CB 0.754 30.245 29.460 0.053 0.000 1.355 242 W HN 0.179 nan 8.180 nan 0.000 0.515 243 M N 3.784 123.479 119.600 0.158 0.000 2.269 243 M HA 0.014 4.511 4.480 0.029 0.000 0.350 243 M C 0.284 176.677 176.300 0.155 0.000 1.429 243 M CA 0.642 55.992 55.300 0.082 0.000 1.063 243 M CB 0.179 32.801 32.600 0.037 0.000 1.841 243 M HN 0.842 nan 8.290 nan 0.000 0.455 244 N N 1.659 120.402 118.700 0.071 0.000 2.181 244 N HA 0.104 4.862 4.740 0.029 0.000 0.207 244 N C -0.602 174.970 175.510 0.103 0.000 1.182 244 N CA 0.323 53.462 53.050 0.147 0.000 0.893 244 N CB 0.967 39.470 38.487 0.027 0.000 1.032 244 N HN 0.655 nan 8.380 nan 0.000 0.513 245 Q N 0.102 119.942 119.800 0.066 0.000 2.433 245 Q HA 0.248 4.606 4.340 0.029 0.000 0.279 245 Q C -1.207 174.813 176.000 0.034 0.000 1.105 245 Q CA -1.056 54.779 55.803 0.052 0.000 0.815 245 Q CB 1.768 30.533 28.738 0.046 0.000 1.403 245 Q HN 0.254 nan 8.270 nan 0.000 0.435 246 D N -0.350 120.070 120.400 0.035 0.000 2.414 246 D HA -0.042 4.616 4.640 0.029 0.000 0.259 246 D C 0.575 176.910 176.300 0.058 0.000 1.269 246 D CA -0.060 53.961 54.000 0.035 0.000 1.028 246 D CB 0.573 41.407 40.800 0.058 0.000 1.093 246 D HN 0.455 nan 8.370 nan 0.000 0.545 247 Q N -1.008 118.846 119.800 0.090 0.000 2.224 247 Q HA -0.076 4.282 4.340 0.029 0.000 0.203 247 Q C 1.740 177.780 176.000 0.065 0.000 0.970 247 Q CA 1.366 57.229 55.803 0.099 0.000 0.865 247 Q CB -0.119 28.704 28.738 0.143 0.000 0.922 247 Q HN 0.619 nan 8.270 nan 0.000 0.445 248 S N -1.297 114.437 115.700 0.057 0.000 2.562 248 S HA 0.198 4.685 4.470 0.029 0.000 0.221 248 S C 1.394 176.008 174.600 0.023 0.000 0.975 248 S CA 0.324 58.546 58.200 0.037 0.000 0.918 248 S CB 0.537 63.760 63.200 0.039 0.000 0.772 248 S HN 0.492 nan 8.310 nan 0.000 0.531 249 G N 1.456 110.272 108.800 0.026 0.000 2.159 249 G HA2 -0.205 3.772 3.960 0.029 0.000 0.227 249 G HA3 -0.205 3.772 3.960 0.029 0.000 0.227 249 G C -0.374 174.537 174.900 0.019 0.000 0.986 249 G CA -0.329 44.779 45.100 0.013 0.000 0.651 249 G HN 0.502 nan 8.290 nan 0.000 0.523 250 N N 1.553 120.270 118.700 0.029 0.000 2.442 250 N HA 0.392 5.149 4.740 0.029 0.000 0.265 250 N C 0.331 175.865 175.510 0.040 0.000 1.138 250 N CA 0.428 53.498 53.050 0.032 0.000 0.956 250 N CB 1.304 39.813 38.487 0.037 0.000 1.067 250 N HN 0.276 nan 8.380 nan 0.000 0.474 251 S N 0.296 116.021 115.700 0.041 0.000 2.617 251 S HA 0.492 4.980 4.470 0.029 0.000 0.269 251 S C 1.324 175.967 174.600 0.071 0.000 1.292 251 S CA 0.063 58.297 58.200 0.056 0.000 1.010 251 S CB 1.096 64.326 63.200 0.050 0.000 0.944 251 S HN 0.801 nan 8.310 nan 0.000 0.536 252 G N 1.257 110.120 108.800 0.105 0.000 2.147 252 G HA2 -0.221 3.756 3.960 0.029 0.000 0.244 252 G HA3 -0.221 3.756 3.960 0.029 0.000 0.244 252 G C -0.350 174.603 174.900 0.088 0.000 1.005 252 G CA -0.052 45.114 45.100 0.109 0.000 0.713 252 G HN 0.543 nan 8.290 nan 0.000 0.515 253 K N 0.319 120.772 120.400 0.088 0.000 2.394 253 K HA 0.581 4.919 4.320 0.029 0.000 0.260 253 K C 0.435 177.074 176.600 0.065 0.000 0.967 253 K CA -0.668 55.656 56.287 0.062 0.000 0.855 253 K CB 1.676 34.205 32.500 0.048 0.000 1.101 253 K HN 0.184 nan 8.250 nan 0.000 0.433 254 L N 0.613 121.861 121.223 0.041 0.000 2.379 254 L HA 0.310 4.668 4.340 0.029 0.000 0.269 254 L C 1.279 178.098 176.870 -0.083 0.000 1.084 254 L CA -0.120 54.725 54.840 0.009 0.000 0.802 254 L CB 1.008 43.057 42.059 -0.017 0.000 1.175 254 L HN 0.986 nan 8.230 nan 0.000 0.448 255 G N 1.459 110.118 108.800 -0.235 0.000 2.283 255 G HA2 -0.273 3.704 3.960 0.029 0.000 0.280 255 G HA3 -0.273 3.704 3.960 0.029 0.000 0.280 255 G C 0.528 175.361 174.900 -0.112 0.000 1.029 255 G CA 0.650 45.493 45.100 -0.429 0.000 0.840 255 G HN 0.609 nan 8.290 nan 0.000 0.505 256 S N -0.864 114.719 115.700 -0.194 0.000 2.730 256 S HA 0.327 4.815 4.470 0.029 0.000 0.244 256 S C 0.290 174.505 174.600 -0.642 0.000 1.022 256 S CA 0.162 58.195 58.200 -0.278 0.000 1.014 256 S CB 0.400 63.567 63.200 -0.055 0.000 0.963 256 S HN 0.784 nan 8.310 nan 0.000 0.540 257 N N 0.882 119.151 118.700 -0.718 0.000 3.046 257 N HA 0.196 4.954 4.740 0.029 0.000 0.243 257 N C -1.778 173.673 175.510 -0.098 0.000 1.452 257 N CA -0.560 52.192 53.050 -0.496 0.000 0.882 257 N CB 1.063 39.496 38.487 -0.089 0.000 1.425 257 N HN 0.319 nan 8.380 nan 0.000 0.517 258 H N -0.013 119.086 119.070 0.048 0.000 2.906 258 H HA 0.437 5.011 4.556 0.029 0.000 0.337 258 H C -0.836 174.409 175.328 -0.138 0.000 1.257 258 H CA -0.731 55.345 56.048 0.048 0.000 1.192 258 H CB 1.015 30.851 29.762 0.123 0.000 1.912 258 H HN 0.348 nan 8.280 nan 0.000 0.573 259 I N 2.544 122.941 120.570 -0.288 0.000 2.278 259 I HA 0.155 4.342 4.170 0.029 0.000 0.296 259 I C 0.345 176.193 176.117 -0.448 0.000 1.121 259 I CA -0.082 60.681 61.300 -0.895 0.000 1.267 259 I CB -0.047 37.410 38.000 -0.904 0.000 1.447 259 I HN 0.199 nan 8.210 nan 0.000 0.509 260 R N 6.649 126.955 120.500 -0.324 0.000 2.272 260 R HA 0.349 4.706 4.340 0.029 0.000 0.334 260 R C -0.410 175.939 176.300 0.082 0.000 1.117 260 R CA -0.436 55.691 56.100 0.046 0.000 0.966 260 R CB 0.306 30.619 30.300 0.022 0.000 1.049 260 R HN 0.542 nan 8.270 nan 0.000 0.477 261 L N 2.001 123.282 121.223 0.097 0.000 2.467 261 L HA 0.030 4.388 4.340 0.029 0.000 0.270 261 L C 1.247 178.150 176.870 0.055 0.000 1.205 261 L CA -0.030 54.895 54.840 0.143 0.000 0.828 261 L CB 0.165 42.290 42.059 0.111 0.000 1.101 261 L HN 0.564 nan 8.230 nan 0.000 0.479 262 N N 0.431 119.202 118.700 0.119 0.000 2.415 262 N HA -0.020 4.737 4.740 0.029 0.000 0.248 262 N C 0.741 176.309 175.510 0.097 0.000 1.271 262 N CA -0.019 53.043 53.050 0.020 0.000 0.913 262 N CB 1.258 39.773 38.487 0.047 0.000 1.129 262 N HN 0.575 nan 8.380 nan 0.000 0.444 263 S N 2.120 117.869 115.700 0.083 0.000 2.419 263 S HA -0.110 4.377 4.470 0.029 0.000 0.233 263 S C 1.444 176.160 174.600 0.194 0.000 1.016 263 S CA 0.977 59.273 58.200 0.160 0.000 0.974 263 S CB -0.296 62.980 63.200 0.126 0.000 0.786 263 S HN 0.647 nan 8.310 nan 0.000 0.492 264 N N 0.611 119.411 118.700 0.165 0.000 2.223 264 N HA -0.058 4.699 4.740 0.029 0.000 0.185 264 N C -0.128 175.550 175.510 0.280 0.000 1.016 264 N CA 0.786 53.958 53.050 0.202 0.000 0.863 264 N CB -0.049 38.520 38.487 0.137 0.000 0.983 264 N HN 0.207 nan 8.380 nan 0.000 0.429 265 T N 0.948 115.651 114.554 0.249 0.000 2.739 265 T HA 0.066 4.434 4.350 0.029 0.000 0.298 265 T C 0.285 175.221 174.700 0.393 0.000 0.929 265 T CA -0.280 61.965 62.100 0.241 0.000 1.014 265 T CB 0.068 69.062 68.868 0.209 0.000 0.914 265 T HN 0.310 nan 8.240 nan 0.000 0.509 266 Y N -0.226 120.320 120.300 0.409 0.000 2.467 266 Y HA 0.579 5.146 4.550 0.029 0.000 0.250 266 Y C -0.195 176.119 175.900 0.688 0.000 1.155 266 Y CA -1.289 57.123 58.100 0.519 0.000 1.249 266 Y CB 0.632 39.352 38.460 0.434 0.000 1.146 266 Y HN 0.499 nan 8.280 nan 0.000 0.524 267 W N 1.583 123.009 121.300 0.210 0.000 3.132 267 W HA 0.603 5.280 4.660 0.029 0.000 0.337 267 W C -2.160 174.531 176.519 0.287 0.000 1.082 267 W CA -1.630 55.870 57.345 0.259 0.000 1.242 267 W CB 2.237 31.614 29.460 -0.137 0.000 1.354 267 W HN -0.325 nan 8.180 nan 0.000 0.461 268 V N 7.193 127.611 119.914 0.841 0.000 2.384 268 V HA 0.240 4.378 4.120 0.029 0.000 0.287 268 V C -1.115 175.448 176.094 0.782 0.000 1.020 268 V CA -0.674 62.035 62.300 0.681 0.000 0.850 268 V CB 1.446 33.623 31.823 0.590 0.000 0.987 268 V HN 0.313 nan 8.190 nan 0.000 0.436 269 Y N 5.958 126.561 120.300 0.505 0.000 2.328 269 Y HA 0.655 5.222 4.550 0.029 0.000 0.333 269 Y C -0.624 175.545 175.900 0.449 0.000 0.958 269 Y CA -0.988 57.361 58.100 0.416 0.000 1.167 269 Y CB 1.472 40.028 38.460 0.161 0.000 1.151 269 Y HN 0.536 nan 8.280 nan 0.000 0.470 270 L N 6.850 127.971 121.223 -0.170 0.000 2.277 270 L HA 0.650 5.008 4.340 0.029 0.000 0.284 270 L C 0.387 177.019 176.870 -0.398 0.000 1.028 270 L CA -0.891 53.882 54.840 -0.110 0.000 0.835 270 L CB 0.979 43.041 42.059 0.006 0.000 1.215 270 L HN 0.795 nan 8.230 nan 0.000 0.425 271 A N 5.692 128.412 122.820 -0.167 0.000 2.466 271 A HA 0.409 4.747 4.320 0.029 0.000 0.238 271 A C -2.243 175.241 177.584 -0.167 0.000 1.074 271 A CA -0.931 51.066 52.037 -0.068 0.000 0.774 271 A CB -0.461 18.661 19.000 0.202 0.000 1.015 271 A HN 0.432 nan 8.150 nan 0.000 0.498 272 P HA 0.237 nan 4.420 nan 0.000 0.263 272 P C 0.876 177.595 177.300 -0.969 0.000 1.195 272 P CA 1.756 64.396 63.100 -0.767 0.000 0.762 272 P CB 0.494 31.757 31.700 -0.728 0.000 0.799 273 G N 1.902 109.981 108.800 -1.203 0.000 2.176 273 G HA2 -0.132 3.846 3.960 0.029 0.000 0.253 273 G HA3 -0.132 3.846 3.960 0.029 0.000 0.253 273 G C 0.322 175.208 174.900 -0.023 0.000 0.979 273 G CA -0.024 44.680 45.100 -0.660 0.000 0.641 273 G HN 0.853 nan 8.290 nan 0.000 0.530 274 A N -0.339 122.514 122.820 0.056 0.000 2.327 274 A HA 0.732 5.069 4.320 0.029 0.000 0.283 274 A C -0.652 177.123 177.584 0.319 0.000 1.127 274 A CA -0.227 51.965 52.037 0.259 0.000 0.810 274 A CB 0.836 19.940 19.000 0.172 0.000 1.066 274 A HN 1.363 nan 8.150 nan 0.000 0.492 275 Y N 2.196 122.655 120.300 0.265 0.000 2.333 275 Y HA 0.484 5.052 4.550 0.029 0.000 0.324 275 Y C -1.148 174.844 175.900 0.153 0.000 1.033 275 Y CA -0.496 57.694 58.100 0.149 0.000 1.224 275 Y CB 1.729 40.236 38.460 0.078 0.000 1.120 275 Y HN 0.441 nan 8.280 nan 0.000 0.457 276 V N 6.631 126.434 119.914 -0.185 0.000 2.350 276 V HA 0.332 4.470 4.120 0.029 0.000 0.285 276 V C -0.658 175.331 176.094 -0.175 0.000 1.014 276 V CA -1.072 61.114 62.300 -0.190 0.000 0.831 276 V CB 1.397 32.819 31.823 -0.670 0.000 1.000 276 V HN 0.610 nan 8.190 nan 0.000 0.433 277 K N 4.340 124.769 120.400 0.048 0.000 2.250 277 K HA 0.649 4.986 4.320 0.029 0.000 0.285 277 K C 0.520 177.120 176.600 0.001 0.000 1.097 277 K CA 0.065 56.377 56.287 0.043 0.000 0.913 277 K CB 1.014 33.608 32.500 0.157 0.000 1.179 277 K HN 0.957 nan 8.250 nan 0.000 0.462 278 G N 0.825 109.618 108.800 -0.011 0.000 2.335 278 G HA2 0.605 4.583 3.960 0.029 0.000 0.291 278 G HA3 0.605 4.583 3.960 0.029 0.000 0.291 278 G C -1.896 173.062 174.900 0.096 0.000 1.261 278 G CA -0.326 44.827 45.100 0.087 0.000 0.871 278 G HN 0.567 nan 8.290 nan 0.000 0.491 279 A N -0.999 121.837 122.820 0.027 0.000 2.604 279 A HA 0.721 5.059 4.320 0.029 0.000 0.295 279 A C -1.761 175.763 177.584 -0.101 0.000 1.067 279 A CA -0.501 51.450 52.037 -0.143 0.000 0.683 279 A CB 1.508 20.382 19.000 -0.211 0.000 1.281 279 A HN 0.995 nan 8.150 nan 0.000 0.407 280 I N 1.399 121.876 120.570 -0.155 0.000 2.389 280 I HA 0.446 4.633 4.170 0.029 0.000 0.288 280 I C -0.008 176.147 176.117 0.064 0.000 0.999 280 I CA -0.143 61.113 61.300 -0.073 0.000 1.129 280 I CB 1.400 39.358 38.000 -0.070 0.000 1.288 280 I HN 0.886 nan 8.210 nan 0.000 0.444 281 E N 6.532 126.807 120.200 0.126 0.000 2.155 281 E HA 0.372 4.740 4.350 0.029 0.000 0.264 281 E C -1.497 175.068 176.600 -0.057 0.000 0.886 281 E CA -0.493 55.990 56.400 0.139 0.000 0.752 281 E CB 1.094 30.982 29.700 0.313 0.000 1.133 281 E HN 0.357 nan 8.360 nan 0.000 0.414 282 Y N 2.941 123.077 120.300 -0.273 0.000 2.301 282 Y HA 0.189 4.756 4.550 0.029 0.000 0.328 282 Y C 0.438 175.710 175.900 -1.047 0.000 1.242 282 Y CA -0.012 57.789 58.100 -0.497 0.000 1.323 282 Y CB 0.633 38.616 38.460 -0.794 0.000 1.266 282 Y HN 0.599 nan 8.280 nan 0.000 0.527 283 F N -1.454 118.208 119.950 -0.480 0.000 2.831 283 F HA 0.093 4.638 4.527 0.029 0.000 0.334 283 F C 1.203 176.954 175.800 -0.082 0.000 1.071 283 F CA -0.222 57.557 58.000 -0.368 0.000 1.172 283 F CB 0.067 38.983 39.000 -0.140 0.000 1.054 283 F HN 0.396 nan 8.300 nan 0.000 0.572 284 T N 1.152 115.801 114.554 0.159 0.000 2.791 284 T HA 0.042 4.410 4.350 0.029 0.000 0.323 284 T C 1.063 175.882 174.700 0.199 0.000 1.082 284 T CA 0.217 62.446 62.100 0.215 0.000 1.084 284 T CB 0.587 69.631 68.868 0.293 0.000 0.992 284 T HN 0.247 nan 8.240 nan 0.000 0.547 285 K N 1.845 122.333 120.400 0.146 0.000 2.413 285 K HA 0.192 4.529 4.320 0.029 0.000 0.204 285 K C 0.601 177.247 176.600 0.078 0.000 1.041 285 K CA -0.147 56.188 56.287 0.081 0.000 1.082 285 K CB 0.746 33.277 32.500 0.051 0.000 0.871 285 K HN 0.618 nan 8.250 nan 0.000 0.535 286 Q N 1.135 121.005 119.800 0.116 0.000 2.171 286 Q HA 0.227 4.584 4.340 0.029 0.000 0.217 286 Q C -0.377 175.715 176.000 0.152 0.000 0.995 286 Q CA -0.680 55.166 55.803 0.072 0.000 0.979 286 Q CB 0.602 29.322 28.738 -0.030 0.000 1.152 286 Q HN 0.112 nan 8.270 nan 0.000 0.525 287 N N 0.575 119.322 118.700 0.078 0.000 2.458 287 N HA 0.167 4.925 4.740 0.029 0.000 0.258 287 N C -1.104 174.512 175.510 0.177 0.000 1.219 287 N CA 0.078 53.145 53.050 0.030 0.000 0.902 287 N CB 0.312 38.795 38.487 -0.006 0.000 1.076 287 N HN 0.281 nan 8.380 nan 0.000 0.455 288 F N 0.363 120.244 119.950 -0.115 0.000 2.593 288 F HA 0.657 5.201 4.527 0.029 0.000 0.320 288 F C -1.375 174.311 175.800 -0.191 0.000 1.060 288 F CA -1.196 56.806 58.000 0.003 0.000 0.940 288 F CB 0.918 39.787 39.000 -0.218 0.000 1.268 288 F HN 0.256 nan 8.300 nan 0.000 0.475 289 Y N 0.946 121.262 120.300 0.027 0.000 2.442 289 Y HA 0.722 5.289 4.550 0.029 0.000 0.344 289 Y C -0.511 175.436 175.900 0.078 0.000 0.976 289 Y CA -1.564 56.318 58.100 -0.363 0.000 1.040 289 Y CB 2.351 39.949 38.460 -1.437 0.000 1.228 289 Y HN 0.991 nan 8.280 nan 0.000 0.451 290 A N 2.222 125.079 122.820 0.061 0.000 2.363 290 A HA 0.744 5.081 4.320 0.029 0.000 0.296 290 A C -0.368 177.217 177.584 0.002 0.000 1.237 290 A CA -0.433 51.706 52.037 0.169 0.000 0.773 290 A CB 0.331 19.295 19.000 -0.061 0.000 1.153 290 A HN 0.733 nan 8.150 nan 0.000 0.473 291 T N -0.847 113.873 114.554 0.276 0.000 2.887 291 T HA 0.940 5.307 4.350 0.029 0.000 0.292 291 T C 0.125 174.927 174.700 0.171 0.000 1.087 291 T CA -0.232 62.022 62.100 0.257 0.000 1.009 291 T CB 1.513 70.654 68.868 0.455 0.000 1.203 291 T HN 2.532 nan 8.240 nan 0.000 0.518 292 G N 0.253 109.056 108.800 0.005 0.000 2.570 292 G HA2 -0.025 3.952 3.960 0.029 0.000 0.686 292 G HA3 -0.025 3.952 3.960 0.029 0.000 0.686 292 G C -0.487 174.333 174.900 -0.135 0.000 1.257 292 G CA -0.502 44.426 45.100 -0.286 0.000 0.846 292 G HN 1.116 nan 8.290 nan 0.000 0.627 293 H N 0.364 119.407 119.070 -0.045 0.000 2.537 293 H HA 0.404 4.978 4.556 0.029 0.000 0.295 293 H C 1.703 177.039 175.328 0.014 0.000 1.054 293 H CA 0.139 56.213 56.048 0.043 0.000 1.156 293 H CB 0.380 30.205 29.762 0.105 0.000 1.468 293 H HN 0.752 nan 8.280 nan 0.000 0.551 294 G N 0.272 109.113 108.800 0.067 0.000 2.525 294 G HA2 0.478 4.455 3.960 0.029 0.000 0.287 294 G HA3 0.478 4.455 3.960 0.029 0.000 0.287 294 G C -0.437 174.531 174.900 0.114 0.000 1.350 294 G CA -0.503 44.635 45.100 0.062 0.000 1.039 294 G HN 0.165 nan 8.290 nan 0.000 0.513 295 I N -0.535 120.050 120.570 0.024 0.000 2.509 295 I HA 0.331 4.518 4.170 0.029 0.000 0.293 295 I C -1.086 174.880 176.117 -0.252 0.000 1.020 295 I CA -0.655 60.594 61.300 -0.084 0.000 1.088 295 I CB 2.306 40.186 38.000 -0.200 0.000 1.267 295 I HN 0.210 nan 8.210 nan 0.000 0.430 296 L N 5.526 126.628 121.223 -0.202 0.000 2.298 296 L HA 0.569 4.927 4.340 0.029 0.000 0.284 296 L C -0.408 176.289 176.870 -0.287 0.000 1.013 296 L CA 0.257 54.918 54.840 -0.299 0.000 0.824 296 L CB 1.502 43.355 42.059 -0.342 0.000 1.221 296 L HN 0.567 nan 8.230 nan 0.000 0.418 297 S N 2.582 118.105 115.700 -0.295 0.000 2.473 297 S HA 0.675 5.162 4.470 0.029 0.000 0.307 297 S C 0.693 175.284 174.600 -0.015 0.000 1.094 297 S CA -0.153 57.952 58.200 -0.158 0.000 1.070 297 S CB 1.358 64.452 63.200 -0.176 0.000 1.019 297 S HN 0.847 nan 8.310 nan 0.000 0.480 298 G N 2.760 111.606 108.800 0.076 0.000 3.448 298 G HA2 0.113 4.090 3.960 0.029 0.000 0.261 298 G HA3 0.113 4.090 3.960 0.029 0.000 0.261 298 G C 0.950 175.984 174.900 0.224 0.000 1.173 298 G CA 0.032 45.294 45.100 0.270 0.000 0.835 298 G HN 0.886 nan 8.290 nan 0.000 0.534 299 E N 0.056 120.328 120.200 0.121 0.000 2.265 299 E HA -0.152 4.216 4.350 0.029 0.000 0.196 299 E C 1.391 178.028 176.600 0.063 0.000 0.996 299 E CA 0.951 57.425 56.400 0.125 0.000 0.832 299 E CB -0.347 29.437 29.700 0.139 0.000 0.756 299 E HN 0.508 nan 8.360 nan 0.000 0.491 300 N N -0.721 117.930 118.700 -0.082 0.000 2.422 300 N HA 0.023 4.780 4.740 0.029 0.000 0.181 300 N C -0.527 174.878 175.510 -0.175 0.000 1.080 300 N CA -0.079 52.871 53.050 -0.166 0.000 0.893 300 N CB 0.123 38.450 38.487 -0.267 0.000 0.973 300 N HN 0.151 nan 8.380 nan 0.000 0.456 301 Y N 1.049 121.412 120.300 0.105 0.000 2.304 301 Y HA 0.192 4.759 4.550 0.028 0.000 0.328 301 Y C 0.896 176.879 175.900 0.140 0.000 1.123 301 Y CA -1.350 56.812 58.100 0.104 0.000 1.218 301 Y CB 0.606 39.117 38.460 0.085 0.000 1.207 301 Y HN -0.222 nan 8.280 nan 0.000 0.495 302 V N 1.082 121.143 119.914 0.245 0.000 3.185 302 V HA 0.045 4.183 4.120 0.029 0.000 0.305 302 V C -0.231 175.877 176.094 0.024 0.000 1.090 302 V CA -1.225 61.168 62.300 0.155 0.000 1.107 302 V CB 0.234 32.103 31.823 0.075 0.000 1.061 302 V HN 0.669 nan 8.190 nan 0.000 0.480 303 Y N 3.337 123.424 120.300 -0.355 0.000 2.805 303 Y HA 0.129 4.693 4.550 0.023 0.000 0.331 303 Y C 1.235 176.927 175.900 -0.346 0.000 1.241 303 Y CA 0.686 58.339 58.100 -0.745 0.000 1.546 303 Y CB -0.464 37.477 38.460 -0.864 0.000 1.248 303 Y HN 0.994 nan 8.280 nan 0.000 0.559 304 Q N 1.885 121.286 119.800 -0.665 0.000 2.452 304 Q HA -0.256 4.102 4.340 0.029 0.000 0.248 304 Q C 0.254 175.908 176.000 -0.578 0.000 0.874 304 Q CA 0.473 55.852 55.803 -0.707 0.000 1.208 304 Q CB -1.956 26.256 28.738 -0.877 0.000 1.569 304 Q HN 0.908 nan 8.270 nan 0.000 0.579 305 A N 1.613 124.221 122.820 -0.353 0.000 2.581 305 A HA -0.024 4.313 4.320 0.029 0.000 0.257 305 A C 0.416 177.764 177.584 -0.393 0.000 1.022 305 A CA 0.539 52.432 52.037 -0.241 0.000 0.812 305 A CB 0.074 19.066 19.000 -0.013 0.000 0.918 305 A HN 0.326 nan 8.150 nan 0.000 0.516 306 N N 2.747 121.214 118.700 -0.388 0.000 2.437 306 N HA 0.357 5.115 4.740 0.029 0.000 0.243 306 N C 0.875 176.041 175.510 -0.574 0.000 1.041 306 N CA 0.415 53.203 53.050 -0.436 0.000 0.940 306 N CB 1.126 39.413 38.487 -0.334 0.000 1.133 306 N HN 0.604 nan 8.380 nan 0.000 0.506 307 A N 2.479 124.925 122.820 -0.623 0.000 2.209 307 A HA 0.080 4.417 4.320 0.029 0.000 0.212 307 A C 1.530 178.882 177.584 -0.387 0.000 1.158 307 A CA 1.124 52.652 52.037 -0.850 0.000 0.742 307 A CB -0.134 18.747 19.000 -0.198 0.000 0.790 307 A HN 0.630 nan 8.150 nan 0.000 0.472 308 G N -1.682 106.983 108.800 -0.225 0.000 3.233 308 G HA2 0.322 4.299 3.960 0.029 0.000 0.234 308 G HA3 0.322 4.299 3.960 0.029 0.000 0.234 308 G C -0.094 174.742 174.900 -0.106 0.000 1.137 308 G CA 0.598 45.634 45.100 -0.107 0.000 0.763 308 G HN 0.298 nan 8.290 nan 0.000 0.549 309 D N 0.333 120.634 120.400 -0.164 0.000 3.220 309 D HA 0.112 4.769 4.640 0.029 0.000 0.309 309 D C 0.473 176.727 176.300 -0.077 0.000 1.276 309 D CA -0.628 53.314 54.000 -0.097 0.000 0.736 309 D CB -0.707 40.036 40.800 -0.095 0.000 1.304 309 D HN -0.080 nan 8.370 nan 0.000 0.582 310 N N 1.225 119.924 118.700 -0.001 0.000 2.741 310 N HA -0.272 4.485 4.740 0.029 0.000 0.250 310 N C -0.392 175.275 175.510 0.262 0.000 1.115 310 N CA 0.914 54.069 53.050 0.175 0.000 0.724 310 N CB -1.707 36.847 38.487 0.112 0.000 1.090 310 N HN 0.507 nan 8.380 nan 0.000 0.558 311 Y N -2.847 117.449 120.300 -0.008 0.000 3.825 311 Y HA -0.289 4.279 4.550 0.030 0.000 0.221 311 Y C 1.243 177.089 175.900 -0.089 0.000 1.195 311 Y CA 1.027 59.116 58.100 -0.018 0.000 1.699 311 Y CB -2.260 36.264 38.460 0.107 0.000 1.531 311 Y HN 0.526 nan 8.280 nan 0.000 0.640 312 I N -2.442 118.054 120.570 -0.122 0.000 3.078 312 I HA 0.739 4.927 4.170 0.029 0.000 0.318 312 I C 1.103 176.971 176.117 -0.415 0.000 1.016 312 I CA -0.528 60.573 61.300 -0.333 0.000 1.130 312 I CB 1.515 39.203 38.000 -0.519 0.000 1.397 312 I HN 0.021 nan 8.210 nan 0.000 0.570 313 A N 3.368 125.836 122.820 -0.586 0.000 3.019 313 A HA 0.507 4.845 4.320 0.029 0.000 0.262 313 A C -0.101 177.318 177.584 -0.275 0.000 1.509 313 A CA -0.246 51.577 52.037 -0.357 0.000 1.159 313 A CB -1.247 17.663 19.000 -0.150 0.000 1.042 313 A HN 0.426 nan 8.150 nan 0.000 0.641 314 V N 1.102 120.838 119.914 -0.296 0.000 2.357 314 V HA 0.189 4.327 4.120 0.029 0.000 0.284 314 V C 0.411 176.344 176.094 -0.268 0.000 1.018 314 V CA -0.853 61.339 62.300 -0.180 0.000 0.841 314 V CB 1.532 33.292 31.823 -0.105 0.000 0.991 314 V HN 0.661 nan 8.190 nan 0.000 0.437 315 K N 3.180 123.436 120.400 -0.240 0.000 2.416 315 K HA 0.294 4.631 4.320 0.029 0.000 0.283 315 K C -0.053 176.401 176.600 -0.244 0.000 1.037 315 K CA 0.276 56.378 56.287 -0.308 0.000 0.995 315 K CB 0.506 32.921 32.500 -0.141 0.000 0.938 315 K HN 0.734 nan 8.250 nan 0.000 0.475 316 S N 3.470 118.961 115.700 -0.348 0.000 2.614 316 S HA 0.160 4.648 4.470 0.029 0.000 0.288 316 S C 0.107 174.614 174.600 -0.155 0.000 1.137 316 S CA -0.870 57.215 58.200 -0.192 0.000 0.992 316 S CB 1.330 64.432 63.200 -0.163 0.000 1.026 316 S HN 0.716 nan 8.310 nan 0.000 0.486 317 D N 2.787 123.196 120.400 0.016 0.000 2.178 317 D HA -0.092 4.566 4.640 0.029 0.000 0.201 317 D C 1.945 178.314 176.300 0.115 0.000 0.980 317 D CA 1.803 55.874 54.000 0.119 0.000 0.842 317 D CB 0.050 40.927 40.800 0.128 0.000 0.948 317 D HN 0.668 nan 8.370 nan 0.000 0.472 318 S N -0.606 115.141 115.700 0.078 0.000 2.439 318 S HA -0.058 4.429 4.470 0.029 0.000 0.224 318 S C 1.880 176.603 174.600 0.205 0.000 1.029 318 S CA 1.228 59.503 58.200 0.125 0.000 0.946 318 S CB -0.031 63.212 63.200 0.071 0.000 0.797 318 S HN 0.251 nan 8.310 nan 0.000 0.504 319 T N -1.551 113.060 114.554 0.095 0.000 3.040 319 T HA 0.369 4.737 4.350 0.029 0.000 0.266 319 T C 0.409 175.069 174.700 -0.066 0.000 1.005 319 T CA -0.334 61.861 62.100 0.159 0.000 0.906 319 T CB 0.036 68.925 68.868 0.034 0.000 1.082 319 T HN 0.145 nan 8.240 nan 0.000 0.531 320 S N 1.990 117.465 115.700 -0.374 0.000 2.572 320 S HA 0.458 4.946 4.470 0.029 0.000 0.279 320 S C -0.096 174.036 174.600 -0.781 0.000 1.341 320 S CA -0.665 57.078 58.200 -0.762 0.000 1.043 320 S CB 0.502 62.730 63.200 -1.620 0.000 0.887 320 S HN 0.489 nan 8.310 nan 0.000 0.516 321 L N 3.990 124.751 121.223 -0.769 0.000 2.361 321 L HA 0.374 4.731 4.340 0.029 0.000 0.278 321 L C 0.045 176.398 176.870 -0.862 0.000 1.113 321 L CA 0.172 54.442 54.840 -0.950 0.000 0.849 321 L CB 0.213 41.844 42.059 -0.713 0.000 1.155 321 L HN 0.441 nan 8.230 nan 0.000 0.452 322 R N 4.108 123.830 120.500 -1.297 0.000 2.500 322 R HA 0.340 4.697 4.340 0.029 0.000 0.275 322 R C 1.072 177.016 176.300 -0.594 0.000 1.051 322 R CA -0.450 55.145 56.100 -0.841 0.000 1.088 322 R CB 0.623 30.335 30.300 -0.979 0.000 1.063 322 R HN 0.614 nan 8.270 nan 0.000 0.511 323 M N 0.039 119.377 119.600 -0.438 0.000 2.200 323 M HA 0.006 4.503 4.480 0.029 0.000 0.265 323 M C -0.282 175.671 176.300 -0.577 0.000 1.066 323 M CA 1.192 56.170 55.300 -0.536 0.000 1.127 323 M CB -0.147 32.098 32.600 -0.591 0.000 1.379 323 M HN 0.447 nan 8.290 nan 0.000 0.420 324 W N -0.834 120.447 121.300 -0.032 0.000 2.619 324 W HA 0.398 5.075 4.660 0.029 0.000 0.327 324 W C -0.871 175.782 176.519 0.224 0.000 1.027 324 W CA -0.690 56.726 57.345 0.117 0.000 1.233 324 W CB 0.943 30.415 29.460 0.020 0.000 1.370 324 W HN -0.029 nan 8.180 nan 0.000 0.453 325 W N 3.757 125.293 121.300 0.394 0.000 3.107 325 W HA 0.487 5.165 4.660 0.029 0.000 0.331 325 W C -1.403 175.287 176.519 0.284 0.000 1.204 325 W CA -1.302 56.194 57.345 0.253 0.000 1.184 325 W CB 1.719 31.174 29.460 -0.008 0.000 1.421 325 W HN 0.260 nan 8.180 nan 0.000 0.544 326 H N 3.356 122.580 119.070 0.255 0.000 3.087 326 H HA 0.305 4.878 4.556 0.029 0.000 0.348 326 H C -0.673 174.446 175.328 -0.349 0.000 1.092 326 H CA -0.233 55.681 56.048 -0.224 0.000 1.285 326 H CB 1.641 31.194 29.762 -0.349 0.000 1.875 326 H HN 0.501 nan 8.280 nan 0.000 0.512 327 N N 2.959 121.492 118.700 -0.279 0.000 2.299 327 N HA 0.075 4.833 4.740 0.029 0.000 0.246 327 N C -0.535 174.879 175.510 -0.160 0.000 1.254 327 N CA -0.040 52.843 53.050 -0.279 0.000 0.879 327 N CB 0.770 38.963 38.487 -0.490 0.000 1.214 327 N HN 0.428 nan 8.380 nan 0.000 0.510 328 N N 1.355 120.055 118.700 0.001 0.000 2.646 328 N HA 0.174 4.931 4.740 0.029 0.000 0.303 328 N C -0.123 175.344 175.510 -0.071 0.000 1.921 328 N CA -0.075 52.966 53.050 -0.015 0.000 0.872 328 N CB 1.451 39.937 38.487 -0.001 0.000 1.327 328 N HN -0.023 nan 8.380 nan 0.000 0.492 329 L N -0.720 120.384 121.223 -0.199 0.000 7.521 329 L HA -0.315 4.042 4.340 0.029 0.000 0.053 329 L C 1.378 178.127 176.870 -0.202 0.000 1.498 329 L CA 1.833 56.573 54.840 -0.166 0.000 1.495 329 L CB -1.859 40.153 42.059 -0.079 0.000 2.876 329 L HN 0.502 nan 8.230 nan 0.000 1.163 330 G N -2.083 106.650 108.800 -0.112 0.000 2.516 330 G HA2 0.574 4.551 3.960 0.029 0.000 0.220 330 G HA3 0.574 4.551 3.960 0.029 0.000 0.220 330 G C 0.263 175.113 174.900 -0.083 0.000 1.165 330 G CA 0.324 45.371 45.100 -0.088 0.000 1.013 330 G HN 2.767 nan 8.290 nan 0.000 0.590 331 G N -2.144 106.605 108.800 -0.085 0.000 2.368 331 G HA2 0.629 4.606 3.960 0.029 0.000 0.301 331 G HA3 0.629 4.606 3.960 0.029 0.000 0.301 331 G C 1.091 175.951 174.900 -0.068 0.000 1.640 331 G CA 1.308 46.361 45.100 -0.078 0.000 0.941 331 G HN 2.794 nan 8.290 nan 0.000 0.695 332 G N -0.167 108.588 108.800 -0.075 0.000 2.371 332 G HA2 -0.125 3.853 3.960 0.029 0.000 0.299 332 G HA3 -0.125 3.853 3.960 0.029 0.000 0.299 332 G C 0.189 175.043 174.900 -0.076 0.000 1.014 332 G CA 1.211 46.269 45.100 -0.069 0.000 1.097 332 G HN 0.840 nan 8.290 nan 0.000 0.512 333 Q N -0.575 119.162 119.800 -0.106 0.000 2.306 333 Q HA 0.689 5.046 4.340 0.029 0.000 0.265 333 Q C -0.378 175.489 176.000 -0.222 0.000 1.022 333 Q CA -0.519 55.213 55.803 -0.119 0.000 0.853 333 Q CB 2.010 30.714 28.738 -0.057 0.000 1.327 333 Q HN 0.237 nan 8.270 nan 0.000 0.449 334 T N 1.110 115.465 114.554 -0.331 0.000 2.848 334 T HA 0.261 4.628 4.350 0.029 0.000 0.285 334 T C -1.679 172.517 174.700 -0.840 0.000 0.995 334 T CA -0.581 61.202 62.100 -0.529 0.000 0.970 334 T CB 0.662 69.188 68.868 -0.569 0.000 0.976 334 T HN 0.440 nan 8.240 nan 0.000 0.441 335 W N 4.594 125.222 121.300 -1.121 0.000 2.331 335 W HA 0.521 5.199 4.660 0.030 0.000 0.306 335 W C -1.591 174.328 176.519 -1.001 0.000 1.162 335 W CA -1.633 54.928 57.345 -1.305 0.000 1.232 335 W CB 0.141 29.035 29.460 -0.942 0.000 1.235 335 W HN 0.607 nan 8.180 nan 0.000 0.479 336 Y N 6.562 126.152 120.300 -1.183 0.000 2.434 336 Y HA 0.323 4.891 4.550 0.029 0.000 0.341 336 Y C 0.318 175.468 175.900 -1.250 0.000 0.965 336 Y CA -0.562 56.904 58.100 -1.057 0.000 1.205 336 Y CB 1.012 38.873 38.460 -0.998 0.000 1.121 336 Y HN 0.351 nan 8.280 nan 0.000 0.507 337 C N 5.572 124.114 119.300 -1.263 0.000 2.258 337 C HA 0.802 5.279 4.460 0.029 0.000 0.321 337 C C -0.844 173.766 174.990 -0.635 0.000 1.168 337 C CA -0.537 57.709 59.018 -1.288 0.000 1.531 337 C CB -1.343 25.075 27.740 -2.204 0.000 2.095 337 C HN 0.612 nan 8.230 nan 0.000 0.449 338 V N 6.964 126.677 119.914 -0.336 0.000 2.398 338 V HA 0.753 4.891 4.120 0.029 0.000 0.282 338 V C 0.860 176.928 176.094 -0.043 0.000 1.014 338 V CA 0.657 62.873 62.300 -0.140 0.000 0.838 338 V CB 0.723 32.512 31.823 -0.057 0.000 1.018 338 V HN 1.230 nan 8.190 nan 0.000 0.432 339 G N 6.310 115.134 108.800 0.040 0.000 2.491 339 G HA2 -0.106 3.871 3.960 0.029 0.000 0.203 339 G HA3 -0.106 3.871 3.960 0.029 0.000 0.203 339 G C -2.367 172.697 174.900 0.273 0.000 1.052 339 G CA -0.336 44.849 45.100 0.142 0.000 0.675 339 G HN 0.584 nan 8.290 nan 0.000 0.504 340 P HA 0.421 nan 4.420 nan 0.000 0.269 340 P C -0.207 177.299 177.300 0.343 0.000 1.217 340 P CA 0.805 64.119 63.100 0.356 0.000 0.783 340 P CB 0.786 32.784 31.700 0.497 0.000 0.898 341 T N 2.391 117.090 114.554 0.240 0.000 2.807 341 T HA 0.604 4.971 4.350 0.029 0.000 0.279 341 T C 0.160 174.913 174.700 0.088 0.000 0.993 341 T CA -0.454 61.683 62.100 0.062 0.000 0.970 341 T CB 0.170 69.068 68.868 0.050 0.000 0.950 341 T HN 0.243 nan 8.240 nan 0.000 0.441 342 I N 1.327 121.903 120.570 0.010 0.000 2.437 342 I HA 0.635 4.822 4.170 0.029 0.000 0.298 342 I C -0.179 175.841 176.117 -0.161 0.000 0.984 342 I CA -0.705 60.569 61.300 -0.043 0.000 1.214 342 I CB 1.475 39.483 38.000 0.014 0.000 1.365 342 I HN 0.495 nan 8.210 nan 0.000 0.469 343 N N 4.277 122.892 118.700 -0.140 0.000 2.238 343 N HA 0.484 5.241 4.740 0.029 0.000 0.302 343 N C -0.105 175.387 175.510 -0.030 0.000 1.072 343 N CA -0.045 52.933 53.050 -0.120 0.000 0.792 343 N CB 2.032 40.527 38.487 0.013 0.000 1.425 343 N HN 1.179 nan 8.380 nan 0.000 0.478 344 A N 1.688 124.504 122.820 -0.007 0.000 2.610 344 A HA -0.108 4.230 4.320 0.029 0.000 0.299 344 A C -2.461 175.195 177.584 0.121 0.000 1.487 344 A CA -0.016 52.065 52.037 0.074 0.000 0.743 344 A CB -1.692 17.389 19.000 0.134 0.000 1.070 344 A HN 0.595 nan 8.150 nan 0.000 0.439 345 P HA 0.205 nan 4.420 nan 0.000 0.271 345 P C -1.869 175.577 177.300 0.244 0.000 1.216 345 P CA -1.273 61.872 63.100 0.076 0.000 0.771 345 P CB 0.523 32.206 31.700 -0.030 0.000 0.864 346 P HA 0.059 nan 4.420 nan 0.000 0.231 346 P C 0.069 177.487 177.300 0.196 0.000 1.168 346 P CA 0.862 64.112 63.100 0.249 0.000 0.779 346 P CB 0.247 32.017 31.700 0.117 0.000 0.844 347 F N -0.435 119.453 119.950 -0.103 0.000 3.262 347 F HA 0.336 4.878 4.527 0.025 0.000 0.327 347 F C -0.708 174.987 175.800 -0.174 0.000 1.206 347 F CA -1.362 56.531 58.000 -0.177 0.000 0.930 347 F CB 0.174 38.983 39.000 -0.318 0.000 1.513 347 F HN -0.401 nan 8.300 nan 0.000 0.519 348 N N 0.556 118.766 118.700 -0.816 0.000 2.356 348 N HA 0.063 4.820 4.740 0.029 0.000 0.252 348 N C 0.540 175.855 175.510 -0.326 0.000 1.241 348 N CA 0.847 53.560 53.050 -0.561 0.000 0.861 348 N CB 0.813 38.950 38.487 -0.583 0.000 1.075 348 N HN 0.655 nan 8.380 nan 0.000 0.461 349 T N -0.537 113.853 114.554 -0.273 0.000 3.014 349 T HA -0.007 4.360 4.350 0.029 0.000 0.263 349 T C 0.726 175.334 174.700 -0.154 0.000 1.078 349 T CA 0.606 62.587 62.100 -0.198 0.000 1.135 349 T CB 0.323 69.107 68.868 -0.140 0.000 0.895 349 T HN 0.436 nan 8.240 nan 0.000 0.480 350 M N 1.269 120.744 119.600 -0.209 0.000 2.365 350 M HA 0.433 4.930 4.480 0.029 0.000 0.287 350 M C -2.598 173.507 176.300 -0.326 0.000 1.154 350 M CA -0.332 54.819 55.300 -0.249 0.000 0.941 350 M CB 2.439 34.872 32.600 -0.279 0.000 1.704 350 M HN 0.020 nan 8.290 nan 0.000 0.479 351 D N 4.797 125.041 120.400 -0.261 0.000 2.977 351 D HA 0.431 5.089 4.640 0.029 0.000 0.220 351 D C -1.796 174.604 176.300 0.166 0.000 1.267 351 D CA -0.044 53.927 54.000 -0.048 0.000 0.884 351 D CB 1.881 42.768 40.800 0.145 0.000 1.667 351 D HN 0.565 nan 8.370 nan 0.000 0.536 352 F N 1.934 122.066 119.950 0.303 0.000 2.403 352 F HA 0.355 4.900 4.527 0.030 0.000 0.355 352 F C 0.744 176.514 175.800 -0.050 0.000 1.119 352 F CA -0.973 57.077 58.000 0.083 0.000 1.007 352 F CB 1.346 40.324 39.000 -0.037 0.000 1.194 352 F HN -0.069 nan 8.300 nan 0.000 0.443 353 N N 1.255 120.033 118.700 0.130 0.000 2.432 353 N HA 0.662 5.419 4.740 0.029 0.000 0.292 353 N C 0.743 176.212 175.510 -0.068 0.000 1.193 353 N CA 0.085 53.153 53.050 0.029 0.000 0.878 353 N CB 1.979 40.496 38.487 0.050 0.000 1.252 353 N HN 0.799 nan 8.380 nan 0.000 0.520 354 G N 0.049 108.813 108.800 -0.060 0.000 2.612 354 G HA2 -0.200 3.777 3.960 0.029 0.000 0.200 354 G HA3 -0.200 3.777 3.960 0.029 0.000 0.200 354 G C -0.048 174.808 174.900 -0.073 0.000 1.053 354 G CA -0.329 44.727 45.100 -0.074 0.000 0.707 354 G HN 0.541 nan 8.290 nan 0.000 0.497 355 N N -0.452 118.186 118.700 -0.104 0.000 2.577 355 N HA 0.565 5.322 4.740 0.029 0.000 0.285 355 N C 1.234 176.682 175.510 -0.104 0.000 1.309 355 N CA 0.286 53.281 53.050 -0.091 0.000 0.798 355 N CB 1.768 40.193 38.487 -0.105 0.000 1.463 355 N HN 0.377 nan 8.380 nan 0.000 0.518 356 S N -1.478 114.175 115.700 -0.079 0.000 2.501 356 S HA 0.101 4.588 4.470 0.029 0.000 0.220 356 S C 0.994 175.510 174.600 -0.139 0.000 0.997 356 S CA -0.113 58.040 58.200 -0.078 0.000 0.919 356 S CB -0.229 62.966 63.200 -0.009 0.000 0.778 356 S HN 0.591 nan 8.310 nan 0.000 0.523 357 G N 2.029 110.749 108.800 -0.133 0.000 2.605 357 G HA2 0.534 4.511 3.960 0.029 0.000 0.301 357 G HA3 0.534 4.511 3.960 0.029 0.000 0.301 357 G C -0.838 173.942 174.900 -0.200 0.000 0.881 357 G CA -0.213 44.803 45.100 -0.140 0.000 1.553 357 G HN 0.459 nan 8.290 nan 0.000 0.483 358 I N 0.818 121.236 120.570 -0.253 0.000 2.785 358 I HA 0.671 4.859 4.170 0.029 0.000 0.293 358 I C -0.823 175.155 176.117 -0.233 0.000 1.446 358 I CA -0.477 60.642 61.300 -0.302 0.000 1.028 358 I CB 2.128 39.831 38.000 -0.496 0.000 1.349 358 I HN 0.366 nan 8.210 nan 0.000 0.438 359 S N 3.331 118.937 115.700 -0.157 0.000 2.685 359 S HA 0.940 5.428 4.470 0.029 0.000 0.282 359 S C -1.545 173.006 174.600 -0.082 0.000 1.159 359 S CA -0.341 57.814 58.200 -0.075 0.000 0.833 359 S CB 1.626 64.751 63.200 -0.125 0.000 1.151 359 S HN 0.700 nan 8.310 nan 0.000 0.485 360 S N 1.458 117.114 115.700 -0.073 0.000 2.546 360 S HA 0.521 5.008 4.470 0.029 0.000 0.274 360 S C -1.765 172.659 174.600 -0.292 0.000 1.121 360 S CA -0.780 57.327 58.200 -0.156 0.000 0.887 360 S CB 1.782 65.055 63.200 0.121 0.000 1.094 360 S HN 0.629 nan 8.310 nan 0.000 0.474 361 Q N 2.111 121.604 119.800 -0.513 0.000 2.394 361 Q HA 0.475 4.832 4.340 0.029 0.000 0.259 361 Q C -1.030 174.718 176.000 -0.420 0.000 1.021 361 Q CA 0.013 55.578 55.803 -0.395 0.000 0.805 361 Q CB 1.333 29.819 28.738 -0.420 0.000 1.226 361 Q HN 0.605 nan 8.270 nan 0.000 0.476 362 I N 2.121 122.508 120.570 -0.305 0.000 2.362 362 I HA 0.365 4.552 4.170 0.029 0.000 0.289 362 I C -0.004 175.943 176.117 -0.284 0.000 0.994 362 I CA -0.440 60.654 61.300 -0.344 0.000 1.158 362 I CB 1.582 39.466 38.000 -0.193 0.000 1.315 362 I HN 0.478 nan 8.210 nan 0.000 0.451 363 S N 2.676 118.187 115.700 -0.315 0.000 2.570 363 S HA 0.437 4.925 4.470 0.029 0.000 0.270 363 S C -0.516 173.995 174.600 -0.148 0.000 1.149 363 S CA -0.823 57.135 58.200 -0.405 0.000 0.837 363 S CB 1.916 64.603 63.200 -0.856 0.000 1.124 363 S HN 0.753 nan 8.310 nan 0.000 0.465 364 D N -0.170 120.169 120.400 -0.101 0.000 2.697 364 D HA -0.236 4.421 4.640 0.029 0.000 0.238 364 D C -0.985 175.370 176.300 0.092 0.000 1.152 364 D CA 1.217 55.227 54.000 0.017 0.000 0.666 364 D CB -1.527 39.330 40.800 0.095 0.000 1.037 364 D HN 0.717 nan 8.370 nan 0.000 0.423 365 Y N 0.464 120.730 120.300 -0.057 0.000 2.373 365 Y HA 0.599 5.166 4.550 0.028 0.000 0.336 365 Y C -0.831 175.139 175.900 0.117 0.000 0.979 365 Y CA -0.905 57.219 58.100 0.040 0.000 1.080 365 Y CB 1.256 39.770 38.460 0.089 0.000 1.190 365 Y HN -0.060 nan 8.280 nan 0.000 0.446 366 K N 4.289 124.395 120.400 -0.490 0.000 2.375 366 K HA 0.489 4.827 4.320 0.029 0.000 0.249 366 K C -1.517 174.832 176.600 -0.419 0.000 0.942 366 K CA -0.964 55.059 56.287 -0.440 0.000 0.806 366 K CB 2.311 34.292 32.500 -0.865 0.000 1.227 366 K HN 0.651 nan 8.250 nan 0.000 0.430 367 Q N 2.125 121.858 119.800 -0.112 0.000 2.274 367 Q HA 0.538 4.895 4.340 0.029 0.000 0.268 367 Q C -1.447 174.512 176.000 -0.069 0.000 1.015 367 Q CA -0.816 54.894 55.803 -0.155 0.000 0.775 367 Q CB 1.733 30.345 28.738 -0.210 0.000 1.256 367 Q HN 0.551 nan 8.270 nan 0.000 0.442 368 V N 0.009 119.776 119.914 -0.245 0.000 3.040 368 V HA 0.915 5.052 4.120 0.029 0.000 0.312 368 V C 0.558 176.473 176.094 -0.299 0.000 1.115 368 V CA 0.028 62.119 62.300 -0.347 0.000 0.998 368 V CB 1.446 32.792 31.823 -0.794 0.000 1.042 368 V HN 1.021 nan 8.190 nan 0.000 0.433 369 G N 1.072 109.669 108.800 -0.338 0.000 2.249 369 G HA2 0.025 4.002 3.960 0.029 0.000 0.273 369 G HA3 0.025 4.002 3.960 0.029 0.000 0.273 369 G C 0.441 175.123 174.900 -0.363 0.000 1.036 369 G CA 0.389 45.275 45.100 -0.357 0.000 0.824 369 G HN 2.282 nan 8.290 nan 0.000 0.504 370 A N -0.391 122.220 122.820 -0.349 0.000 3.126 370 A HA 0.738 5.075 4.320 0.029 0.000 0.268 370 A C 0.927 178.202 177.584 -0.515 0.000 1.605 370 A CA -0.165 51.649 52.037 -0.370 0.000 1.305 370 A CB -0.327 18.469 19.000 -0.340 0.000 1.160 370 A HN 0.458 nan 8.150 nan 0.000 0.609 371 F N -0.301 119.540 119.950 -0.181 0.000 2.512 371 F HA 0.193 4.736 4.527 0.027 0.000 0.296 371 F C 0.784 176.460 175.800 -0.207 0.000 1.110 371 F CA 0.184 58.057 58.000 -0.212 0.000 1.446 371 F CB -0.082 38.780 39.000 -0.230 0.000 1.092 371 F HN 0.412 nan 8.300 nan 0.000 0.554 372 F N 0.141 120.120 119.950 0.048 0.000 2.459 372 F HA 0.137 4.682 4.527 0.030 0.000 0.346 372 F C 0.743 176.555 175.800 0.021 0.000 1.128 372 F CA -0.987 56.993 58.000 -0.033 0.000 1.268 372 F CB 0.198 39.275 39.000 0.127 0.000 1.161 372 F HN -0.275 nan 8.300 nan 0.000 0.583 373 F N 1.460 121.519 119.950 0.181 0.000 2.628 373 F HA -0.090 4.451 4.527 0.023 0.000 0.346 373 F C 1.116 177.024 175.800 0.180 0.000 1.188 373 F CA 0.068 58.150 58.000 0.136 0.000 1.376 373 F CB 0.232 39.346 39.000 0.189 0.000 1.104 373 F HN 0.579 nan 8.300 nan 0.000 0.616 374 Q N -1.536 118.393 119.800 0.214 0.000 2.424 374 Q HA -0.199 4.158 4.340 0.029 0.000 0.234 374 Q C 0.346 176.223 176.000 -0.206 0.000 0.748 374 Q CA 0.858 56.604 55.803 -0.095 0.000 1.286 374 Q CB -2.230 26.388 28.738 -0.199 0.000 1.494 374 Q HN 0.785 nan 8.270 nan 0.000 0.683 375 T N -0.438 114.073 114.554 -0.071 0.000 3.783 375 T HA 0.327 4.694 4.350 0.029 0.000 0.262 375 T C 0.028 174.622 174.700 -0.178 0.000 1.381 375 T CA -0.170 61.858 62.100 -0.119 0.000 1.155 375 T CB -0.287 68.545 68.868 -0.060 0.000 1.256 375 T HN 0.216 nan 8.240 nan 0.000 0.807 376 D N 0.827 121.092 120.400 -0.224 0.000 2.360 376 D HA 0.428 5.086 4.640 0.029 0.000 0.242 376 D C 1.074 177.210 176.300 -0.275 0.000 1.184 376 D CA -0.549 53.326 54.000 -0.209 0.000 0.930 376 D CB 0.061 40.739 40.800 -0.203 0.000 1.161 376 D HN 0.352 nan 8.370 nan 0.000 0.447 377 G N -0.773 107.847 108.800 -0.301 0.000 2.712 377 G HA2 0.362 4.339 3.960 0.029 0.000 0.258 377 G HA3 0.362 4.339 3.960 0.029 0.000 0.258 377 G C -2.216 172.390 174.900 -0.489 0.000 1.241 377 G CA -0.961 43.796 45.100 -0.571 0.000 0.923 377 G HN 0.525 nan 8.290 nan 0.000 0.548 378 P HA 0.145 nan 4.420 nan 0.000 0.272 378 P C -0.205 176.877 177.300 -0.363 0.000 1.223 378 P CA -0.341 62.539 63.100 -0.367 0.000 0.784 378 P CB 0.859 32.419 31.700 -0.234 0.000 0.923 379 E N 1.370 121.297 120.200 -0.455 0.000 2.437 379 E HA 0.077 4.444 4.350 0.029 0.000 0.263 379 E C 0.140 176.406 176.600 -0.557 0.000 1.030 379 E CA 0.232 56.267 56.400 -0.608 0.000 0.934 379 E CB 0.296 29.378 29.700 -1.031 0.000 0.943 379 E HN 0.328 nan 8.360 nan 0.000 0.444 380 I N 3.828 124.162 120.570 -0.393 0.000 2.523 380 I HA 0.149 4.336 4.170 0.029 0.000 0.281 380 I C 0.076 176.147 176.117 -0.076 0.000 1.126 380 I CA -0.556 60.645 61.300 -0.166 0.000 1.187 380 I CB -1.139 36.832 38.000 -0.048 0.000 1.478 380 I HN 0.345 nan 8.210 nan 0.000 0.522 381 Y N 4.750 124.999 120.300 -0.085 0.000 2.385 381 Y HA 0.112 4.679 4.550 0.029 0.000 0.346 381 Y C -1.494 174.288 175.900 -0.196 0.000 1.270 381 Y CA -1.649 56.230 58.100 -0.369 0.000 1.472 381 Y CB 0.003 38.262 38.460 -0.335 0.000 1.354 381 Y HN 0.316 nan 8.280 nan 0.000 0.611 382 P HA -0.167 nan 4.420 nan 0.000 0.263 382 P C -0.375 176.935 177.300 0.017 0.000 1.175 382 P CA 0.841 63.969 63.100 0.046 0.000 0.761 382 P CB 0.218 31.930 31.700 0.020 0.000 0.794 383 N N -1.031 117.686 118.700 0.028 0.000 2.753 383 N HA -0.158 4.599 4.740 0.029 0.000 0.251 383 N C -0.503 174.995 175.510 -0.020 0.000 1.097 383 N CA 0.945 53.995 53.050 -0.001 0.000 0.786 383 N CB -1.612 36.865 38.487 -0.016 0.000 1.137 383 N HN 0.353 nan 8.380 nan 0.000 0.566 384 S N 0.277 115.972 115.700 -0.008 0.000 2.568 384 S HA 0.276 4.764 4.470 0.029 0.000 0.282 384 S C 0.696 175.283 174.600 -0.022 0.000 1.338 384 S CA -0.259 57.925 58.200 -0.027 0.000 1.045 384 S CB 1.879 65.078 63.200 -0.003 0.000 0.873 384 S HN 0.123 nan 8.310 nan 0.000 0.516 385 V N 3.940 123.832 119.914 -0.036 0.000 2.350 385 V HA 0.370 4.507 4.120 0.029 0.000 0.285 385 V C -0.441 175.668 176.094 0.025 0.000 1.014 385 V CA -0.569 61.735 62.300 0.007 0.000 0.831 385 V CB 1.382 33.217 31.823 0.020 0.000 1.000 385 V HN 0.649 nan 8.190 nan 0.000 0.433 386 V N 5.698 125.639 119.914 0.046 0.000 2.448 386 V HA 0.672 4.809 4.120 0.029 0.000 0.295 386 V C -0.526 175.612 176.094 0.074 0.000 1.025 386 V CA -0.555 61.763 62.300 0.030 0.000 0.859 386 V CB 1.613 33.471 31.823 0.058 0.000 0.988 386 V HN 1.168 nan 8.190 nan 0.000 0.431 387 H N 1.142 120.187 119.070 -0.042 0.000 3.046 387 H HA 0.605 5.179 4.556 0.029 0.000 0.363 387 H C -1.030 174.268 175.328 -0.049 0.000 1.203 387 H CA -0.983 55.032 56.048 -0.055 0.000 1.169 387 H CB 1.534 31.275 29.762 -0.036 0.000 1.851 387 H HN 0.522 nan 8.280 nan 0.000 0.546 388 D N 0.823 121.232 120.400 0.015 0.000 2.990 388 D HA -0.114 4.544 4.640 0.029 0.000 0.245 388 D C -0.393 175.849 176.300 -0.097 0.000 1.120 388 D CA 1.170 55.166 54.000 -0.006 0.000 0.838 388 D CB -1.082 39.772 40.800 0.089 0.000 1.000 388 D HN 0.619 nan 8.370 nan 0.000 0.420 389 V N -2.094 117.694 119.914 -0.211 0.000 2.960 389 V HA 0.892 5.029 4.120 0.029 0.000 0.315 389 V C -0.533 175.352 176.094 -0.349 0.000 1.087 389 V CA -1.071 61.008 62.300 -0.368 0.000 0.982 389 V CB 2.907 34.256 31.823 -0.791 0.000 1.039 389 V HN 0.140 nan 8.190 nan 0.000 0.437 390 F N 3.481 123.151 119.950 -0.466 0.000 2.745 390 F HA 0.730 5.275 4.527 0.029 0.000 0.343 390 F C -1.818 173.970 175.800 -0.021 0.000 1.196 390 F CA -0.484 57.397 58.000 -0.199 0.000 1.021 390 F CB 1.316 40.325 39.000 0.016 0.000 1.297 390 F HN 0.619 nan 8.300 nan 0.000 0.486 391 W N 6.431 127.684 121.300 -0.078 0.000 2.475 391 W HA 0.273 4.951 4.660 0.030 0.000 0.320 391 W C -0.511 175.996 176.519 -0.018 0.000 1.022 391 W CA -1.123 56.193 57.345 -0.048 0.000 1.240 391 W CB 0.601 30.013 29.460 -0.079 0.000 1.328 391 W HN 0.503 nan 8.180 nan 0.000 0.439 392 H N 3.450 122.593 119.070 0.122 0.000 2.620 392 H HA 0.443 5.017 4.556 0.030 0.000 0.313 392 H C -0.636 174.642 175.328 -0.084 0.000 1.075 392 H CA 0.010 56.032 56.048 -0.043 0.000 1.397 392 H CB 1.287 30.886 29.762 -0.273 0.000 1.446 392 H HN 0.295 nan 8.280 nan 0.000 0.493 393 V N 2.895 122.614 119.914 -0.326 0.000 2.971 393 V HA 0.284 4.421 4.120 0.029 0.000 0.309 393 V C -0.464 175.434 176.094 -0.327 0.000 1.130 393 V CA -1.089 61.039 62.300 -0.287 0.000 0.964 393 V CB 2.036 33.804 31.823 -0.091 0.000 1.029 393 V HN 0.754 nan 8.190 nan 0.000 0.427 394 N N 1.763 120.315 118.700 -0.247 0.000 2.416 394 N HA 0.380 5.138 4.740 0.029 0.000 0.267 394 N C -0.643 174.857 175.510 -0.017 0.000 1.294 394 N CA 0.040 52.993 53.050 -0.163 0.000 0.891 394 N CB 0.146 38.523 38.487 -0.184 0.000 1.238 394 N HN 0.973 nan 8.380 nan 0.000 0.508 395 D N -1.214 119.162 120.400 -0.039 0.000 2.970 395 D HA 0.077 4.735 4.640 0.029 0.000 0.344 395 D C -1.301 175.002 176.300 0.004 0.000 1.365 395 D CA -0.376 53.623 54.000 -0.003 0.000 0.910 395 D CB 1.109 41.884 40.800 -0.040 0.000 1.445 395 D HN -0.048 nan 8.370 nan 0.000 0.532 396 D N 0.720 121.140 120.400 0.032 0.000 2.662 396 D HA 0.123 4.781 4.640 0.029 0.000 0.233 396 D C 0.495 176.796 176.300 0.002 0.000 1.129 396 D CA 0.414 54.442 54.000 0.046 0.000 0.851 396 D CB 1.125 41.970 40.800 0.075 0.000 1.152 396 D HN 0.398 nan 8.370 nan 0.000 0.507 397 A N 3.755 126.603 122.820 0.047 0.000 1.871 397 A HA 0.085 4.422 4.320 0.029 0.000 0.211 397 A C 1.093 178.775 177.584 0.163 0.000 1.207 397 A CA 0.481 52.586 52.037 0.113 0.000 0.620 397 A CB 0.262 19.352 19.000 0.151 0.000 0.860 397 A HN 0.593 nan 8.150 nan 0.000 0.450 398 I N 0.790 121.423 120.570 0.105 0.000 2.420 398 I HA 0.206 4.393 4.170 0.029 0.000 0.282 398 I C -0.914 175.171 176.117 -0.053 0.000 1.019 398 I CA -0.275 61.078 61.300 0.089 0.000 1.130 398 I CB 1.728 39.781 38.000 0.088 0.000 1.262 398 I HN 0.075 nan 8.210 nan 0.000 0.454 399 K N 6.845 127.127 120.400 -0.196 0.000 2.244 399 K HA 0.391 4.729 4.320 0.029 0.000 0.263 399 K C -0.481 175.807 176.600 -0.519 0.000 1.103 399 K CA -0.605 55.372 56.287 -0.517 0.000 0.966 399 K CB 0.881 32.874 32.500 -0.845 0.000 1.429 399 K HN 0.442 nan 8.250 nan 0.000 0.434 400 I N 4.372 124.805 120.570 -0.229 0.000 2.293 400 I HA 0.005 4.193 4.170 0.029 0.000 0.299 400 I C 0.354 176.530 176.117 0.100 0.000 1.153 400 I CA 0.316 61.589 61.300 -0.046 0.000 1.302 400 I CB -0.928 37.094 38.000 0.038 0.000 1.460 400 I HN 0.634 nan 8.210 nan 0.000 0.552 401 Y N 4.166 124.397 120.300 -0.114 0.000 2.481 401 Y HA 0.211 4.778 4.550 0.028 0.000 0.247 401 Y C -0.126 175.400 175.900 -0.623 0.000 1.151 401 Y CA -0.503 57.353 58.100 -0.406 0.000 1.238 401 Y CB 0.755 38.840 38.460 -0.625 0.000 1.179 401 Y HN 0.308 nan 8.280 nan 0.000 0.524 402 Y N -0.767 119.627 120.300 0.157 0.000 2.534 402 Y HA 0.342 4.910 4.550 0.029 0.000 0.345 402 Y C 0.086 176.024 175.900 0.064 0.000 1.031 402 Y CA -1.420 56.748 58.100 0.113 0.000 1.022 402 Y CB 1.545 40.084 38.460 0.131 0.000 1.292 402 Y HN -0.283 nan 8.280 nan 0.000 0.459 403 S N 0.708 116.531 115.700 0.206 0.000 2.585 403 S HA 0.401 4.888 4.470 0.029 0.000 0.273 403 S C 1.034 175.688 174.600 0.090 0.000 1.339 403 S CA 0.562 58.828 58.200 0.111 0.000 1.028 403 S CB 0.687 63.935 63.200 0.081 0.000 0.906 403 S HN 1.231 nan 8.310 nan 0.000 0.528 404 G N 0.259 109.087 108.800 0.048 0.000 2.176 404 G HA2 -0.152 3.825 3.960 0.029 0.000 0.253 404 G HA3 -0.152 3.825 3.960 0.029 0.000 0.253 404 G C 0.165 175.076 174.900 0.019 0.000 0.979 404 G CA -0.056 45.059 45.100 0.026 0.000 0.641 404 G HN 1.170 nan 8.290 nan 0.000 0.530 405 A N 0.153 122.993 122.820 0.032 0.000 2.371 405 A HA 0.766 5.104 4.320 0.029 0.000 0.257 405 A C 0.716 178.302 177.584 0.003 0.000 1.089 405 A CA 0.917 52.968 52.037 0.024 0.000 0.794 405 A CB 0.650 19.676 19.000 0.045 0.000 1.029 405 A HN 1.936 nan 8.150 nan 0.000 0.488 406 S N 0.659 116.359 115.700 -0.001 0.000 2.500 406 S HA 0.683 5.170 4.470 0.029 0.000 0.301 406 S C -0.879 173.720 174.600 -0.001 0.000 1.092 406 S CA -0.627 57.568 58.200 -0.010 0.000 1.030 406 S CB 1.422 64.614 63.200 -0.014 0.000 1.031 406 S HN 0.807 nan 8.310 nan 0.000 0.483 407 V N 2.378 122.282 119.914 -0.016 0.000 2.483 407 V HA 0.786 4.924 4.120 0.029 0.000 0.297 407 V C -0.242 175.827 176.094 -0.042 0.000 1.027 407 V CA -0.466 61.819 62.300 -0.024 0.000 0.855 407 V CB 1.494 33.297 31.823 -0.034 0.000 0.995 407 V HN 1.008 nan 8.190 nan 0.000 0.424 408 S N 4.770 120.453 115.700 -0.028 0.000 2.547 408 S HA 0.673 5.160 4.470 0.029 0.000 0.281 408 S C -0.092 174.489 174.600 -0.032 0.000 1.118 408 S CA -0.687 57.497 58.200 -0.028 0.000 0.947 408 S CB 0.943 64.139 63.200 -0.007 0.000 1.053 408 S HN 0.766 nan 8.310 nan 0.000 0.482 409 R N 0.773 121.240 120.500 -0.054 0.000 3.209 409 R HA -0.175 4.182 4.340 0.029 0.000 0.252 409 R C -0.374 175.860 176.300 -0.109 0.000 0.958 409 R CA 0.827 56.897 56.100 -0.050 0.000 0.651 409 R CB -2.017 28.287 30.300 0.007 0.000 1.142 409 R HN 0.712 nan 8.270 nan 0.000 0.441 410 A N 0.849 123.562 122.820 -0.178 0.000 2.288 410 A HA 0.573 4.911 4.320 0.029 0.000 0.320 410 A C 0.176 177.601 177.584 -0.264 0.000 1.217 410 A CA -0.258 51.590 52.037 -0.314 0.000 0.840 410 A CB 1.356 20.119 19.000 -0.394 0.000 1.179 410 A HN 0.171 nan 8.150 nan 0.000 0.504 411 T N 3.955 118.328 114.554 -0.302 0.000 2.771 411 T HA 0.516 4.884 4.350 0.029 0.000 0.281 411 T C -0.325 174.108 174.700 -0.446 0.000 0.982 411 T CA -0.138 61.773 62.100 -0.315 0.000 0.978 411 T CB 0.347 69.074 68.868 -0.236 0.000 0.930 411 T HN 0.423 nan 8.240 nan 0.000 0.447 412 I N 2.883 123.272 120.570 -0.302 0.000 2.433 412 I HA 0.343 4.531 4.170 0.029 0.000 0.292 412 I C -0.759 175.318 176.117 -0.067 0.000 1.001 412 I CA -1.126 60.080 61.300 -0.158 0.000 1.119 412 I CB 1.769 39.736 38.000 -0.056 0.000 1.289 412 I HN 0.716 nan 8.210 nan 0.000 0.438 413 W N 7.333 128.539 121.300 -0.156 0.000 2.322 413 W HA 0.380 5.057 4.660 0.028 0.000 0.321 413 W C -0.299 176.253 176.519 0.054 0.000 0.991 413 W CA -1.314 56.042 57.345 0.019 0.000 1.448 413 W CB 1.243 30.771 29.460 0.113 0.000 1.239 413 W HN 0.471 nan 8.180 nan 0.000 0.399 414 K N 3.814 124.399 120.400 0.308 0.000 2.205 414 K HA 0.367 4.705 4.320 0.029 0.000 0.279 414 K C 0.187 176.845 176.600 0.096 0.000 1.027 414 K CA 0.020 56.372 56.287 0.107 0.000 0.932 414 K CB 0.885 33.382 32.500 -0.005 0.000 1.032 414 K HN 0.365 nan 8.250 nan 0.000 0.466 415 C N 1.791 121.045 119.300 -0.076 0.000 6.305 415 C HA 0.208 4.685 4.460 0.029 0.000 0.181 415 C C 0.963 175.827 174.990 -0.210 0.000 2.017 415 C CA 0.342 59.303 59.018 -0.095 0.000 1.655 415 C CB -1.016 26.614 27.740 -0.183 0.000 1.988 415 C HN 1.062 nan 8.230 nan 0.000 0.284 416 H N -0.641 118.347 119.070 -0.136 0.000 2.904 416 H HA 0.442 5.014 4.556 0.027 0.000 0.242 416 H C -0.828 174.589 175.328 0.147 0.000 1.193 416 H CA -0.172 55.782 56.048 -0.156 0.000 0.946 416 H CB -0.717 29.053 29.762 0.015 0.000 2.135 416 H HN 0.370 nan 8.280 nan 0.000 0.652 417 N N 1.074 119.818 118.700 0.073 0.000 2.425 417 N HA 0.364 5.121 4.740 0.029 0.000 0.289 417 N C -1.668 173.979 175.510 0.229 0.000 1.074 417 N CA -0.062 53.133 53.050 0.241 0.000 0.905 417 N CB 1.424 40.020 38.487 0.182 0.000 1.586 417 N HN 0.342 nan 8.380 nan 0.000 0.490 418 D N 0.359 120.919 120.400 0.267 0.000 10.807 418 D HA -0.120 4.538 4.640 0.029 0.000 0.359 418 D C -2.651 173.782 176.300 0.222 0.000 3.110 418 D CA 0.078 54.189 54.000 0.186 0.000 2.589 418 D CB -0.125 40.772 40.800 0.162 0.000 1.188 418 D HN 0.373 nan 8.370 nan 0.000 0.949 419 P HA 0.217 nan 4.420 nan 0.000 0.279 419 P C 1.033 178.401 177.300 0.114 0.000 1.282 419 P CA -0.536 62.627 63.100 0.106 0.000 0.788 419 P CB 0.588 32.296 31.700 0.013 0.000 1.139 420 I N -0.546 120.076 120.570 0.087 0.000 2.188 420 I HA -0.009 4.178 4.170 0.029 0.000 0.237 420 I C 1.478 177.618 176.117 0.040 0.000 1.073 420 I CA 1.109 62.445 61.300 0.059 0.000 1.359 420 I CB -0.930 37.085 38.000 0.025 0.000 1.083 420 I HN 0.197 nan 8.210 nan 0.000 0.412 421 I N 1.419 122.000 120.570 0.018 0.000 2.342 421 I HA 0.144 4.331 4.170 0.029 0.000 0.291 421 I C 0.078 176.216 176.117 0.035 0.000 1.010 421 I CA -0.225 61.090 61.300 0.024 0.000 1.308 421 I CB 1.144 39.160 38.000 0.026 0.000 1.400 421 I HN 0.179 nan 8.210 nan 0.000 0.488 422 Q N 6.769 126.594 119.800 0.041 0.000 2.333 422 Q HA 0.554 4.911 4.340 0.029 0.000 0.267 422 Q C -0.619 175.477 176.000 0.159 0.000 1.012 422 Q CA -0.324 55.523 55.803 0.073 0.000 0.824 422 Q CB 1.844 30.657 28.738 0.126 0.000 1.290 422 Q HN 0.688 nan 8.270 nan 0.000 0.449 423 M N 1.951 121.648 119.600 0.162 0.000 2.268 423 M HA 0.413 4.911 4.480 0.029 0.000 0.355 423 M C 0.584 176.945 176.300 0.103 0.000 0.938 423 M CA -0.170 55.264 55.300 0.224 0.000 1.025 423 M CB 1.537 34.270 32.600 0.223 0.000 1.773 423 M HN 0.638 nan 8.290 nan 0.000 0.613 424 G N -0.966 107.804 108.800 -0.049 0.000 2.849 424 G HA2 0.417 4.394 3.960 0.029 0.000 0.174 424 G HA3 0.417 4.394 3.960 0.029 0.000 0.174 424 G C -0.384 174.403 174.900 -0.188 0.000 1.370 424 G CA -0.107 44.854 45.100 -0.230 0.000 1.040 424 G HN 0.651 nan 8.290 nan 0.000 0.582 425 W N -2.033 119.187 121.300 -0.134 0.000 0.780 425 W HA -0.244 4.432 4.660 0.026 0.000 0.221 425 W C 0.830 177.340 176.519 -0.014 0.000 0.931 425 W CA 1.136 58.433 57.345 -0.080 0.000 0.348 425 W CB -1.171 28.203 29.460 -0.143 0.000 1.927 425 W HN 0.849 nan 8.180 nan 0.000 1.236 426 T N -0.722 113.886 114.554 0.090 0.000 2.769 426 T HA 0.486 4.853 4.350 0.029 0.000 0.306 426 T C -0.273 174.448 174.700 0.034 0.000 1.400 426 T CA 0.005 62.213 62.100 0.180 0.000 1.007 426 T CB 0.911 69.891 68.868 0.186 0.000 1.392 426 T HN 0.350 nan 8.240 nan 0.000 0.500 427 S N 2.099 117.902 115.700 0.172 0.000 2.549 427 S HA 0.652 5.139 4.470 0.029 0.000 0.279 427 S C -0.261 174.339 174.600 -0.001 0.000 1.321 427 S CA -0.580 57.660 58.200 0.067 0.000 1.054 427 S CB 0.149 63.439 63.200 0.151 0.000 0.899 427 S HN 0.725 nan 8.310 nan 0.000 0.497 428 R N 1.090 121.557 120.500 -0.055 0.000 2.725 428 R HA 0.445 4.802 4.340 0.029 0.000 0.277 428 R C -1.679 174.580 176.300 -0.069 0.000 0.987 428 R CA -0.777 55.281 56.100 -0.070 0.000 0.901 428 R CB 1.568 31.810 30.300 -0.096 0.000 1.207 428 R HN 0.612 nan 8.270 nan 0.000 0.463 429 D N 2.939 123.315 120.400 -0.041 0.000 2.373 429 D HA 0.403 5.060 4.640 0.029 0.000 0.227 429 D C -0.613 175.680 176.300 -0.013 0.000 1.091 429 D CA -0.006 53.977 54.000 -0.029 0.000 0.840 429 D CB 1.201 41.998 40.800 -0.005 0.000 1.060 429 D HN 0.323 nan 8.370 nan 0.000 0.502 430 I N 1.633 122.192 120.570 -0.019 0.000 2.569 430 I HA 0.235 4.422 4.170 0.029 0.000 0.290 430 I C -0.085 176.034 176.117 0.004 0.000 1.088 430 I CA -0.471 60.833 61.300 0.007 0.000 1.047 430 I CB 2.074 40.082 38.000 0.012 0.000 1.237 430 I HN 0.228 nan 8.210 nan 0.000 0.421 431 S N 2.576 118.284 115.700 0.013 0.000 2.651 431 S HA 0.805 5.292 4.470 0.029 0.000 0.279 431 S C 0.318 174.918 174.600 0.001 0.000 1.148 431 S CA -0.166 58.035 58.200 0.002 0.000 0.837 431 S CB 1.828 65.030 63.200 0.003 0.000 1.138 431 S HN 1.369 nan 8.310 nan 0.000 0.478 432 G N -0.386 108.405 108.800 -0.015 0.000 2.160 432 G HA2 -0.181 3.796 3.960 0.029 0.000 0.251 432 G HA3 -0.181 3.796 3.960 0.029 0.000 0.251 432 G C -0.111 174.776 174.900 -0.021 0.000 1.008 432 G CA 0.128 45.218 45.100 -0.017 0.000 0.724 432 G HN 1.234 nan 8.290 nan 0.000 0.514 433 V N 1.265 121.157 119.914 -0.037 0.000 2.481 433 V HA 0.763 4.900 4.120 0.029 0.000 0.286 433 V C 0.720 176.766 176.094 -0.078 0.000 1.042 433 V CA 0.351 62.624 62.300 -0.044 0.000 0.928 433 V CB 1.694 33.495 31.823 -0.037 0.000 0.986 433 V HN 0.802 nan 8.190 nan 0.000 0.462 434 T N 2.813 117.329 114.554 -0.064 0.000 2.841 434 T HA 0.764 5.131 4.350 0.029 0.000 0.285 434 T C -0.858 173.800 174.700 -0.070 0.000 0.991 434 T CA -0.490 61.564 62.100 -0.077 0.000 0.966 434 T CB 1.265 70.096 68.868 -0.062 0.000 0.962 434 T HN 0.329 nan 8.240 nan 0.000 0.438 435 I N 2.611 123.129 120.570 -0.087 0.000 2.382 435 I HA 0.484 4.672 4.170 0.029 0.000 0.286 435 I C -0.742 175.324 176.117 -0.085 0.000 1.002 435 I CA -0.530 60.722 61.300 -0.080 0.000 1.135 435 I CB 1.632 39.582 38.000 -0.083 0.000 1.288 435 I HN 0.743 nan 8.210 nan 0.000 0.448 436 D N 3.719 124.073 120.400 -0.076 0.000 2.619 436 D HA 0.440 5.097 4.640 0.029 0.000 0.241 436 D C -0.764 175.491 176.300 -0.076 0.000 1.087 436 D CA 0.054 54.010 54.000 -0.074 0.000 0.851 436 D CB 1.491 42.254 40.800 -0.061 0.000 1.474 436 D HN 0.517 nan 8.370 nan 0.000 0.478 437 T N 1.974 116.479 114.554 -0.080 0.000 3.389 437 T HA -0.187 4.180 4.350 0.029 0.000 0.422 437 T C -0.778 173.861 174.700 -0.101 0.000 0.767 437 T CA 0.204 62.256 62.100 -0.081 0.000 2.199 437 T CB -1.200 67.632 68.868 -0.060 0.000 1.700 437 T HN 0.378 nan 8.240 nan 0.000 0.698 438 L N 2.896 124.047 121.223 -0.121 0.000 2.298 438 L HA 0.614 4.971 4.340 0.029 0.000 0.284 438 L C -0.612 176.166 176.870 -0.154 0.000 1.013 438 L CA -0.362 54.393 54.840 -0.142 0.000 0.824 438 L CB 1.148 43.121 42.059 -0.142 0.000 1.221 438 L HN 0.294 nan 8.230 nan 0.000 0.418 439 N N 4.759 123.366 118.700 -0.155 0.000 2.476 439 N HA 0.318 5.075 4.740 0.029 0.000 0.257 439 N C -1.212 174.188 175.510 -0.182 0.000 0.970 439 N CA -0.324 52.630 53.050 -0.160 0.000 0.938 439 N CB 2.379 40.791 38.487 -0.124 0.000 1.144 439 N HN 0.361 nan 8.380 nan 0.000 0.500 440 V N 4.544 124.346 119.914 -0.187 0.000 2.320 440 V HA 0.174 4.312 4.120 0.029 0.000 0.265 440 V C 1.748 177.710 176.094 -0.221 0.000 1.048 440 V CA -0.427 61.772 62.300 -0.168 0.000 0.865 440 V CB 0.166 31.917 31.823 -0.120 0.000 1.043 440 V HN 0.612 nan 8.190 nan 0.000 0.474 441 I N 0.330 120.721 120.570 -0.297 0.000 3.226 441 I HA 0.320 4.508 4.170 0.029 0.000 0.277 441 I C 0.525 176.133 176.117 -0.848 0.000 1.243 441 I CA 0.837 61.834 61.300 -0.504 0.000 1.459 441 I CB 0.164 37.874 38.000 -0.482 0.000 1.093 441 I HN 0.487 nan 8.210 nan 0.000 0.453 442 H N 1.195 120.036 119.070 -0.381 0.000 3.046 442 H HA 0.490 5.063 4.556 0.029 0.000 0.363 442 H C -0.902 174.350 175.328 -0.127 0.000 1.203 442 H CA -0.204 55.644 56.048 -0.334 0.000 1.169 442 H CB 2.236 31.572 29.762 -0.710 0.000 1.851 442 H HN 0.205 nan 8.280 nan 0.000 0.546 443 T N -0.768 113.841 114.554 0.093 0.000 2.883 443 T HA 0.665 5.032 4.350 0.029 0.000 0.301 443 T C -0.254 174.466 174.700 0.034 0.000 1.158 443 T CA -1.195 60.915 62.100 0.016 0.000 1.007 443 T CB 2.388 71.294 68.868 0.064 0.000 1.186 443 T HN 0.813 nan 8.240 nan 0.000 0.499 444 R N 0.677 121.127 120.500 -0.084 0.000 2.533 444 R HA 0.235 4.592 4.340 0.029 0.000 0.268 444 R C -1.451 174.920 176.300 0.119 0.000 1.303 444 R CA -0.799 55.321 56.100 0.032 0.000 1.429 444 R CB -0.860 29.311 30.300 -0.214 0.000 1.361 444 R HN 0.608 nan 8.270 nan 0.000 0.745 445 Y N 1.133 121.551 120.300 0.196 0.000 2.721 445 Y HA -0.006 4.561 4.550 0.027 0.000 0.329 445 Y C 1.813 177.765 175.900 0.086 0.000 1.211 445 Y CA 0.112 58.310 58.100 0.163 0.000 1.512 445 Y CB 0.580 39.114 38.460 0.124 0.000 1.249 445 Y HN 0.252 nan 8.280 nan 0.000 0.549 446 I N 1.937 122.555 120.570 0.080 0.000 2.277 446 I HA -0.123 4.065 4.170 0.029 0.000 0.243 446 I C 0.497 176.623 176.117 0.014 0.000 1.094 446 I CA 1.226 62.439 61.300 -0.145 0.000 1.393 446 I CB -0.104 37.617 38.000 -0.464 0.000 1.078 446 I HN 0.461 nan 8.210 nan 0.000 0.417 447 K N 0.342 120.790 120.400 0.079 0.000 2.267 447 K HA 0.358 4.696 4.320 0.029 0.000 0.246 447 K C -0.476 176.160 176.600 0.059 0.000 0.954 447 K CA -0.504 55.823 56.287 0.066 0.000 0.824 447 K CB 2.281 34.819 32.500 0.063 0.000 1.167 447 K HN -0.150 nan 8.250 nan 0.000 0.431 448 S N 1.951 117.664 115.700 0.021 0.000 2.439 448 S HA 0.148 4.635 4.470 0.029 0.000 0.282 448 S C -0.869 173.715 174.600 -0.026 0.000 1.170 448 S CA -0.365 57.821 58.200 -0.023 0.000 1.054 448 S CB 0.081 63.272 63.200 -0.014 0.000 0.956 448 S HN 0.471 nan 8.310 nan 0.000 0.490 449 E N 2.049 122.214 120.200 -0.059 0.000 2.367 449 E HA 0.357 4.724 4.350 0.029 0.000 0.273 449 E C 0.174 176.732 176.600 -0.071 0.000 0.903 449 E CA -0.695 55.681 56.400 -0.040 0.000 0.764 449 E CB 1.956 31.654 29.700 -0.004 0.000 1.252 449 E HN 0.666 nan 8.360 nan 0.000 0.446 450 T N -3.039 111.480 114.554 -0.057 0.000 2.987 450 T HA 0.058 4.425 4.350 0.029 0.000 0.248 450 T C 1.706 176.344 174.700 -0.102 0.000 0.997 450 T CA 0.104 62.154 62.100 -0.083 0.000 1.013 450 T CB -0.058 68.769 68.868 -0.067 0.000 1.077 450 T HN 0.177 nan 8.240 nan 0.000 0.483 451 V N 2.763 122.644 119.914 -0.055 0.000 2.343 451 V HA 0.001 4.139 4.120 0.029 0.000 0.247 451 V C 1.468 177.515 176.094 -0.078 0.000 1.051 451 V CA 1.407 63.683 62.300 -0.040 0.000 1.036 451 V CB -0.671 31.182 31.823 0.050 0.000 0.654 451 V HN 0.680 nan 8.190 nan 0.000 0.451 452 V N -1.552 118.349 119.914 -0.022 0.000 2.266 452 V HA 0.483 4.621 4.120 0.029 0.000 0.271 452 V C -2.837 173.228 176.094 -0.049 0.000 1.032 452 V CA -2.791 59.505 62.300 -0.006 0.000 0.806 452 V CB 0.491 32.370 31.823 0.095 0.000 1.052 452 V HN 0.168 nan 8.190 nan 0.000 0.449 453 P HA 0.118 nan 4.420 nan 0.000 0.262 453 P C 0.434 177.636 177.300 -0.163 0.000 1.199 453 P CA 0.578 63.596 63.100 -0.138 0.000 0.763 453 P CB 0.488 32.096 31.700 -0.154 0.000 0.790 454 S N 2.615 118.135 115.700 -0.300 0.000 3.483 454 S HA 0.665 5.152 4.470 0.029 0.000 0.274 454 S C 0.038 174.316 174.600 -0.536 0.000 1.289 454 S CA -0.535 57.206 58.200 -0.765 0.000 0.938 454 S CB -0.491 62.184 63.200 -0.873 0.000 1.453 454 S HN 0.563 nan 8.310 nan 0.000 0.494 455 A N 2.925 125.564 122.820 -0.301 0.000 2.601 455 A HA 0.643 4.980 4.320 0.029 0.000 0.291 455 A C 0.517 178.080 177.584 -0.036 0.000 1.075 455 A CA -0.812 51.144 52.037 -0.134 0.000 0.671 455 A CB 0.289 19.217 19.000 -0.120 0.000 1.277 455 A HN 0.375 nan 8.150 nan 0.000 0.417 456 I N 0.172 120.714 120.570 -0.047 0.000 2.193 456 I HA 0.021 4.209 4.170 0.029 0.000 0.240 456 I C 0.771 176.828 176.117 -0.100 0.000 1.084 456 I CA 1.764 63.029 61.300 -0.059 0.000 1.365 456 I CB -0.774 37.164 38.000 -0.103 0.000 1.064 456 I HN 0.476 nan 8.210 nan 0.000 0.410 457 I N 0.745 121.207 120.570 -0.179 0.000 2.354 457 I HA 0.474 4.661 4.170 0.029 0.000 0.286 457 I C 0.206 176.288 176.117 -0.058 0.000 1.007 457 I CA -0.276 60.957 61.300 -0.112 0.000 1.167 457 I CB 1.452 39.341 38.000 -0.185 0.000 1.320 457 I HN 0.031 nan 8.210 nan 0.000 0.458 458 G N 4.337 113.118 108.800 -0.033 0.000 2.574 458 G HA2 0.833 4.811 3.960 0.029 0.000 0.299 458 G HA3 0.833 4.811 3.960 0.029 0.000 0.299 458 G C -1.654 173.195 174.900 -0.086 0.000 1.298 458 G CA -0.721 44.335 45.100 -0.073 0.000 0.952 458 G HN 0.673 nan 8.290 nan 0.000 0.477 459 A N 0.825 123.550 122.820 -0.157 0.000 2.446 459 A HA 0.728 5.066 4.320 0.029 0.000 0.282 459 A C 0.117 177.488 177.584 -0.356 0.000 1.102 459 A CA -0.456 51.455 52.037 -0.210 0.000 0.737 459 A CB 1.099 20.039 19.000 -0.101 0.000 1.212 459 A HN 0.807 nan 8.150 nan 0.000 0.434 460 S N 4.275 119.598 115.700 -0.628 0.000 2.579 460 S HA 0.410 4.897 4.470 0.029 0.000 0.275 460 S C -1.851 172.411 174.600 -0.563 0.000 1.345 460 S CA -0.518 57.191 58.200 -0.819 0.000 1.031 460 S CB 0.263 62.283 63.200 -1.966 0.000 0.892 460 S HN 0.713 nan 8.310 nan 0.000 0.529 461 P HA 0.097 nan 4.420 nan 0.000 0.280 461 P C -0.345 176.898 177.300 -0.095 0.000 1.278 461 P CA -0.418 62.535 63.100 -0.245 0.000 0.787 461 P CB 0.222 31.873 31.700 -0.081 0.000 1.163 462 F N -1.123 118.892 119.950 0.108 0.000 2.578 462 F HA -0.048 4.494 4.527 0.026 0.000 0.376 462 F C 2.046 178.046 175.800 0.332 0.000 1.085 462 F CA 0.088 58.203 58.000 0.190 0.000 1.260 462 F CB -0.087 38.978 39.000 0.109 0.000 1.095 462 F HN 0.316 nan 8.300 nan 0.000 0.573 463 Y N 3.548 124.136 120.300 0.480 0.000 2.153 463 Y HA 0.149 4.717 4.550 0.030 0.000 0.289 463 Y C 1.124 177.130 175.900 0.177 0.000 1.127 463 Y CA 0.714 59.009 58.100 0.324 0.000 1.131 463 Y CB -0.472 38.060 38.460 0.121 0.000 0.995 463 Y HN 0.459 nan 8.280 nan 0.000 0.505 464 A N -0.123 122.764 122.820 0.112 0.000 2.293 464 A HA 0.511 4.849 4.320 0.029 0.000 0.302 464 A C 0.338 177.921 177.584 -0.002 0.000 1.119 464 A CA -0.148 51.857 52.037 -0.052 0.000 0.823 464 A CB 0.404 19.382 19.000 -0.035 0.000 1.097 464 A HN 0.282 nan 8.150 nan 0.000 0.491 465 S N -0.405 115.266 115.700 -0.048 0.000 2.634 465 S HA 0.497 4.984 4.470 0.029 0.000 0.261 465 S C 1.223 175.765 174.600 -0.097 0.000 1.271 465 S CA 0.802 58.975 58.200 -0.045 0.000 0.985 465 S CB 0.466 63.644 63.200 -0.037 0.000 0.968 465 S HN 2.393 nan 8.310 nan 0.000 0.568 466 G N 1.284 110.021 108.800 -0.106 0.000 2.198 466 G HA2 -0.167 3.811 3.960 0.029 0.000 0.257 466 G HA3 -0.167 3.811 3.960 0.029 0.000 0.257 466 G C -0.232 174.537 174.900 -0.218 0.000 1.042 466 G CA 0.271 45.295 45.100 -0.126 0.000 0.791 466 G HN 0.369 nan 8.290 nan 0.000 0.502 467 M N -0.170 119.197 119.600 -0.389 0.000 2.598 467 M HA 0.714 5.212 4.480 0.029 0.000 0.317 467 M C 0.182 176.098 176.300 -0.640 0.000 1.179 467 M CA -0.922 53.959 55.300 -0.697 0.000 0.936 467 M CB 1.817 33.569 32.600 -1.415 0.000 1.713 467 M HN 0.043 nan 8.290 nan 0.000 0.460 468 S N 1.233 116.678 115.700 -0.425 0.000 2.542 468 S HA 0.748 5.235 4.470 0.029 0.000 0.293 468 S C -2.489 172.225 174.600 0.190 0.000 1.089 468 S CA -1.073 57.088 58.200 -0.064 0.000 0.961 468 S CB 1.932 65.120 63.200 -0.019 0.000 1.062 468 S HN 0.371 nan 8.310 nan 0.000 0.483 469 P HA 0.171 nan 4.420 nan 0.000 0.268 469 P C -1.082 176.320 177.300 0.170 0.000 1.205 469 P CA -0.125 63.163 63.100 0.313 0.000 0.771 469 P CB 0.353 32.171 31.700 0.197 0.000 0.858 470 D N 0.946 121.429 120.400 0.139 0.000 2.427 470 D HA 0.088 4.745 4.640 0.029 0.000 0.226 470 D C 0.840 177.172 176.300 0.053 0.000 1.076 470 D CA -0.168 53.881 54.000 0.081 0.000 0.849 470 D CB 0.852 41.696 40.800 0.073 0.000 1.052 470 D HN 0.230 nan 8.370 nan 0.000 0.515 471 S N 3.440 119.169 115.700 0.048 0.000 2.515 471 S HA -0.129 4.359 4.470 0.029 0.000 0.231 471 S C 1.408 176.024 174.600 0.027 0.000 0.987 471 S CA 0.171 58.395 58.200 0.040 0.000 0.936 471 S CB -0.023 63.203 63.200 0.042 0.000 0.766 471 S HN 0.583 nan 8.310 nan 0.000 0.528 472 R N 1.072 121.586 120.500 0.022 0.000 2.393 472 R HA 0.337 4.695 4.340 0.029 0.000 0.244 472 R C -0.252 176.052 176.300 0.006 0.000 0.920 472 R CA -0.223 55.886 56.100 0.015 0.000 1.076 472 R CB -0.119 30.191 30.300 0.015 0.000 1.119 472 R HN 0.279 nan 8.270 nan 0.000 0.524 473 K N 1.573 121.973 120.400 0.000 0.000 2.156 473 K HA 0.351 4.688 4.320 0.029 0.000 0.250 473 K C -0.482 176.088 176.600 -0.050 0.000 0.955 473 K CA -0.523 55.752 56.287 -0.020 0.000 0.855 473 K CB 1.937 34.425 32.500 -0.019 0.000 1.101 473 K HN 0.207 nan 8.250 nan 0.000 0.434 474 S N 1.035 116.692 115.700 -0.072 0.000 2.556 474 S HA 0.560 5.047 4.470 0.029 0.000 0.271 474 S C -0.783 173.729 174.600 -0.147 0.000 1.135 474 S CA -0.954 57.174 58.200 -0.119 0.000 0.858 474 S CB 0.960 64.126 63.200 -0.057 0.000 1.114 474 S HN 0.485 nan 8.310 nan 0.000 0.468 475 I N 2.160 122.576 120.570 -0.256 0.000 2.378 475 I HA 0.576 4.763 4.170 0.029 0.000 0.291 475 I C -0.251 175.892 176.117 0.044 0.000 0.992 475 I CA -0.436 60.765 61.300 -0.165 0.000 1.154 475 I CB 1.921 39.713 38.000 -0.346 0.000 1.315 475 I HN 0.751 nan 8.210 nan 0.000 0.448 476 S N 8.524 124.262 115.700 0.063 0.000 2.557 476 S HA 0.884 5.372 4.470 0.029 0.000 0.291 476 S C -0.688 173.865 174.600 -0.080 0.000 1.116 476 S CA -0.588 57.648 58.200 0.061 0.000 0.992 476 S CB 1.172 64.387 63.200 0.026 0.000 1.028 476 S HN 0.681 nan 8.310 nan 0.000 0.484 477 M N 2.200 121.619 119.600 -0.301 0.000 2.773 477 M HA 0.589 5.086 4.480 0.029 0.000 0.270 477 M C -1.741 174.283 176.300 -0.460 0.000 1.238 477 M CA -0.611 54.461 55.300 -0.379 0.000 0.832 477 M CB 1.646 34.002 32.600 -0.406 0.000 1.672 477 M HN 0.365 nan 8.290 nan 0.000 0.480 478 T N 1.641 116.012 114.554 -0.306 0.000 2.809 478 T HA 0.652 5.020 4.350 0.029 0.000 0.284 478 T C -1.130 173.444 174.700 -0.209 0.000 0.992 478 T CA -0.510 61.451 62.100 -0.233 0.000 0.957 478 T CB 1.552 70.342 68.868 -0.130 0.000 0.942 478 T HN 0.483 nan 8.240 nan 0.000 0.439 479 V N 4.093 123.889 119.914 -0.197 0.000 2.409 479 V HA 0.732 4.869 4.120 0.029 0.000 0.291 479 V C -0.021 176.010 176.094 -0.106 0.000 1.020 479 V CA -0.728 61.487 62.300 -0.142 0.000 0.848 479 V CB 1.408 33.154 31.823 -0.127 0.000 0.990 479 V HN 1.041 nan 8.190 nan 0.000 0.430 480 S N 3.203 118.845 115.700 -0.097 0.000 2.569 480 S HA 0.622 5.110 4.470 0.029 0.000 0.280 480 S C -0.320 174.228 174.600 -0.086 0.000 1.111 480 S CA -0.858 57.294 58.200 -0.080 0.000 0.887 480 S CB 1.749 64.912 63.200 -0.062 0.000 1.095 480 S HN 0.709 nan 8.310 nan 0.000 0.476 481 N N -0.196 118.456 118.700 -0.079 0.000 2.681 481 N HA -0.104 4.653 4.740 0.029 0.000 0.259 481 N C -1.015 174.427 175.510 -0.115 0.000 1.066 481 N CA 0.568 53.568 53.050 -0.083 0.000 0.717 481 N CB -1.265 37.181 38.487 -0.067 0.000 0.885 481 N HN 0.616 nan 8.380 nan 0.000 0.547 482 V N 0.690 120.515 119.914 -0.148 0.000 2.472 482 V HA 0.597 4.734 4.120 0.029 0.000 0.290 482 V C 0.676 176.619 176.094 -0.251 0.000 1.037 482 V CA -0.667 61.510 62.300 -0.206 0.000 0.908 482 V CB 2.378 34.049 31.823 -0.253 0.000 0.985 482 V HN 0.067 nan 8.190 nan 0.000 0.454 483 V N 3.567 123.323 119.914 -0.264 0.000 2.577 483 V HA 0.397 4.534 4.120 0.029 0.000 0.303 483 V C -0.489 175.401 176.094 -0.340 0.000 1.042 483 V CA -0.532 61.588 62.300 -0.299 0.000 0.872 483 V CB 1.897 33.605 31.823 -0.192 0.000 0.998 483 V HN 1.013 nan 8.190 nan 0.000 0.423 484 c N 4.975 123.293 118.600 -0.470 0.000 2.322 484 c HA 0.677 5.264 4.570 0.029 0.000 0.324 484 c C 0.005 173.996 174.090 -0.166 0.000 1.284 484 c CA -0.304 55.838 56.329 -0.311 0.000 1.606 484 c CB 0.200 42.516 42.510 -0.323 0.000 2.251 484 c HN 0.992 nan 8.230 nan 0.000 0.502 485 E N 3.288 123.406 120.200 -0.137 0.000 2.191 485 E HA 0.629 4.997 4.350 0.029 0.000 0.274 485 E C 0.355 176.917 176.600 -0.064 0.000 0.948 485 E CA 0.097 56.427 56.400 -0.117 0.000 0.802 485 E CB 1.702 31.276 29.700 -0.209 0.000 1.137 485 E HN 1.298 nan 8.360 nan 0.000 0.397 486 G N 1.315 110.112 108.800 -0.005 0.000 2.710 486 G HA2 -0.227 3.750 3.960 0.029 0.000 0.668 486 G HA3 -0.227 3.750 3.960 0.029 0.000 0.668 486 G C -0.646 174.316 174.900 0.103 0.000 1.320 486 G CA -1.066 44.064 45.100 0.050 0.000 0.860 486 G HN 0.435 nan 8.290 nan 0.000 0.538 487 L N 0.493 121.784 121.223 0.113 0.000 2.600 487 L HA 0.262 4.620 4.340 0.029 0.000 0.278 487 L C 0.963 177.923 176.870 0.151 0.000 1.139 487 L CA -0.418 54.494 54.840 0.120 0.000 0.933 487 L CB -0.465 41.657 42.059 0.106 0.000 1.266 487 L HN 0.630 nan 8.230 nan 0.000 0.471 488 c N 5.090 123.796 118.600 0.176 0.000 2.382 488 c HA 0.504 5.091 4.570 0.029 0.000 0.363 488 c C -1.520 172.669 174.090 0.164 0.000 1.213 488 c CA -1.142 55.326 56.329 0.232 0.000 2.363 488 c CB 1.311 44.086 42.510 0.441 0.000 2.397 488 c HN 0.540 nan 8.230 nan 0.000 0.573 489 P HA 0.160 nan 4.420 nan 0.000 0.277 489 P C -0.552 176.756 177.300 0.013 0.000 1.271 489 P CA 0.059 63.209 63.100 0.084 0.000 0.795 489 P CB 0.407 32.157 31.700 0.083 0.000 1.101 490 S N 0.108 115.773 115.700 -0.058 0.000 2.566 490 S HA -0.052 4.435 4.470 0.029 0.000 0.280 490 S C 1.279 175.820 174.600 -0.099 0.000 1.343 490 S CA -0.454 57.698 58.200 -0.080 0.000 1.036 490 S CB -0.244 62.931 63.200 -0.042 0.000 0.866 490 S HN 0.414 nan 8.310 nan 0.000 0.526 491 L N 1.265 122.375 121.223 -0.187 0.000 2.056 491 L HA 0.388 4.745 4.340 0.029 0.000 0.207 491 L C -0.111 176.404 176.870 -0.593 0.000 1.078 491 L CA 1.392 55.986 54.840 -0.411 0.000 0.749 491 L CB -0.532 41.032 42.059 -0.825 0.000 0.901 491 L HN 0.758 nan 8.230 nan 0.000 0.433 492 F N -0.194 119.640 119.950 -0.193 0.000 2.539 492 F HA 0.540 5.084 4.527 0.028 0.000 0.318 492 F C 0.054 175.780 175.800 -0.124 0.000 1.135 492 F CA -0.707 57.184 58.000 -0.183 0.000 0.915 492 F CB 1.337 40.216 39.000 -0.202 0.000 1.176 492 F HN -0.328 nan 8.300 nan 0.000 0.440 493 R N 4.709 125.227 120.500 0.030 0.000 2.472 493 R HA 0.568 4.925 4.340 0.029 0.000 0.294 493 R C -1.450 174.788 176.300 -0.102 0.000 1.243 493 R CA -0.385 55.691 56.100 -0.040 0.000 1.023 493 R CB 1.532 31.786 30.300 -0.077 0.000 1.157 493 R HN 0.617 nan 8.270 nan 0.000 0.530 494 I N 1.908 122.390 120.570 -0.147 0.000 2.410 494 I HA 0.215 4.402 4.170 0.029 0.000 0.286 494 I C -0.077 175.917 176.117 -0.205 0.000 1.009 494 I CA -0.563 60.599 61.300 -0.229 0.000 1.111 494 I CB 2.405 40.149 38.000 -0.428 0.000 1.262 494 I HN 0.330 nan 8.210 nan 0.000 0.443 495 T N 7.670 122.116 114.554 -0.181 0.000 2.739 495 T HA 0.246 4.613 4.350 0.029 0.000 0.298 495 T C -2.433 172.186 174.700 -0.135 0.000 0.929 495 T CA -1.130 60.880 62.100 -0.150 0.000 1.014 495 T CB 0.351 69.115 68.868 -0.174 0.000 0.914 495 T HN 0.231 nan 8.240 nan 0.000 0.509 496 P HA 0.223 nan 4.420 nan 0.000 0.276 496 P C 0.254 177.542 177.300 -0.019 0.000 1.264 496 P CA -0.138 62.980 63.100 0.030 0.000 0.769 496 P CB 0.459 32.194 31.700 0.058 0.000 0.840 497 L N 1.914 123.097 121.223 -0.067 0.000 2.616 497 L HA 0.173 4.531 4.340 0.029 0.000 0.229 497 L C 1.104 177.968 176.870 -0.009 0.000 1.110 497 L CA 0.173 54.922 54.840 -0.151 0.000 0.884 497 L CB -0.174 41.637 42.059 -0.413 0.000 1.115 497 L HN 0.459 nan 8.230 nan 0.000 0.481 498 Q N -1.021 118.772 119.800 -0.011 0.000 2.832 498 Q HA 0.233 4.590 4.340 0.029 0.000 0.322 498 Q C -1.471 174.504 176.000 -0.042 0.000 0.842 498 Q CA -0.760 55.026 55.803 -0.028 0.000 0.780 498 Q CB 0.673 29.364 28.738 -0.079 0.000 1.411 498 Q HN -0.087 nan 8.270 nan 0.000 0.490 499 N N 0.289 118.957 118.700 -0.054 0.000 2.441 499 N HA 0.205 4.962 4.740 0.029 0.000 0.251 499 N C -0.911 174.487 175.510 -0.187 0.000 1.242 499 N CA 0.448 53.483 53.050 -0.025 0.000 0.898 499 N CB 0.126 38.611 38.487 -0.003 0.000 1.100 499 N HN 0.350 nan 8.380 nan 0.000 0.443 500 Y N 0.325 120.586 120.300 -0.065 0.000 2.352 500 Y HA 0.309 4.875 4.550 0.028 0.000 0.339 500 Y C 0.529 176.432 175.900 0.005 0.000 0.992 500 Y CA -0.611 57.458 58.100 -0.051 0.000 1.100 500 Y CB 1.463 39.785 38.460 -0.230 0.000 1.192 500 Y HN 0.379 nan 8.280 nan 0.000 0.458 501 K N 1.581 122.084 120.400 0.172 0.000 2.523 501 K HA 0.439 4.777 4.320 0.029 0.000 0.257 501 K C -1.026 175.669 176.600 0.158 0.000 0.932 501 K CA -0.901 55.467 56.287 0.135 0.000 0.812 501 K CB 1.217 33.759 32.500 0.071 0.000 1.326 501 K HN 0.760 nan 8.250 nan 0.000 0.433 502 N N 1.142 119.922 118.700 0.133 0.000 2.705 502 N HA -0.249 4.509 4.740 0.029 0.000 0.255 502 N C -1.598 173.995 175.510 0.138 0.000 1.008 502 N CA 0.746 53.858 53.050 0.105 0.000 0.742 502 N CB -1.173 37.346 38.487 0.053 0.000 0.906 502 N HN 0.500 nan 8.380 nan 0.000 0.541 503 F N 0.978 120.960 119.950 0.054 0.000 2.308 503 F HA 0.429 4.974 4.527 0.029 0.000 0.370 503 F C -0.078 175.756 175.800 0.056 0.000 1.100 503 F CA -0.848 57.196 58.000 0.073 0.000 1.108 503 F CB 0.689 39.764 39.000 0.126 0.000 1.293 503 F HN -0.181 nan 8.300 nan 0.000 0.478 504 V N 6.739 126.654 119.914 0.002 0.000 2.407 504 V HA 0.366 4.504 4.120 0.029 0.000 0.278 504 V C -0.432 175.678 176.094 0.027 0.000 1.037 504 V CA -0.643 61.681 62.300 0.040 0.000 0.900 504 V CB 1.368 33.180 31.823 -0.018 0.000 0.983 504 V HN 0.436 nan 8.190 nan 0.000 0.459 505 V N 6.418 126.401 119.914 0.115 0.000 2.409 505 V HA 0.513 4.650 4.120 0.029 0.000 0.290 505 V C -0.204 175.908 176.094 0.031 0.000 1.017 505 V CA -0.782 61.557 62.300 0.065 0.000 0.841 505 V CB 1.454 33.364 31.823 0.145 0.000 1.003 505 V HN 1.005 nan 8.190 nan 0.000 0.426 506 K N 3.052 123.447 120.400 -0.007 0.000 2.422 506 K HA 0.667 5.005 4.320 0.029 0.000 0.251 506 K C -0.644 175.949 176.600 -0.011 0.000 0.933 506 K CA -0.938 55.355 56.287 0.010 0.000 0.798 506 K CB 1.756 34.263 32.500 0.012 0.000 1.238 506 K HN 0.330 nan 8.250 nan 0.000 0.428 507 N N 0.213 118.924 118.700 0.018 0.000 2.621 507 N HA -0.114 4.643 4.740 0.029 0.000 0.269 507 N C -1.460 174.033 175.510 -0.028 0.000 1.154 507 N CA 0.564 53.619 53.050 0.008 0.000 0.696 507 N CB -1.021 37.458 38.487 -0.013 0.000 0.878 507 N HN 0.455 nan 8.380 nan 0.000 0.550 508 V N 0.017 119.935 119.914 0.005 0.000 2.483 508 V HA 0.879 5.016 4.120 0.029 0.000 0.297 508 V C 0.236 176.362 176.094 0.053 0.000 1.027 508 V CA -0.779 61.476 62.300 -0.075 0.000 0.855 508 V CB 1.971 33.680 31.823 -0.191 0.000 0.995 508 V HN 0.595 nan 8.190 nan 0.000 0.424 509 A N 4.281 127.029 122.820 -0.120 0.000 2.371 509 A HA 0.920 5.258 4.320 0.029 0.000 0.311 509 A C -1.204 176.232 177.584 -0.248 0.000 1.068 509 A CA -0.363 51.661 52.037 -0.021 0.000 0.744 509 A CB 1.080 20.064 19.000 -0.026 0.000 1.239 509 A HN 0.674 nan 8.150 nan 0.000 0.435 510 F N 3.321 123.327 119.950 0.094 0.000 2.449 510 F HA 0.336 4.880 4.527 0.028 0.000 0.329 510 F C -1.546 174.277 175.800 0.038 0.000 1.245 510 F CA -1.712 56.327 58.000 0.065 0.000 1.193 510 F CB 1.598 40.665 39.000 0.112 0.000 1.425 510 F HN 0.452 nan 8.300 nan 0.000 0.544 511 P HA -0.165 nan 4.420 nan 0.000 0.219 511 P C 0.516 177.860 177.300 0.074 0.000 1.146 511 P CA 1.526 64.668 63.100 0.070 0.000 0.808 511 P CB 0.433 32.144 31.700 0.017 0.000 0.779 512 D N -0.936 119.518 120.400 0.090 0.000 2.369 512 D HA 0.247 4.904 4.640 0.029 0.000 0.211 512 D C 1.220 177.575 176.300 0.092 0.000 1.077 512 D CA 0.627 54.672 54.000 0.076 0.000 0.842 512 D CB 0.574 41.411 40.800 0.061 0.000 0.947 512 D HN 0.160 nan 8.370 nan 0.000 0.509 513 G N 0.770 109.648 108.800 0.130 0.000 2.707 513 G HA2 -0.192 3.786 3.960 0.029 0.000 0.686 513 G HA3 -0.192 3.786 3.960 0.029 0.000 0.686 513 G C -0.618 174.335 174.900 0.089 0.000 1.315 513 G CA -0.901 44.255 45.100 0.094 0.000 0.832 513 G HN 0.151 nan 8.290 nan 0.000 0.573 514 L N 0.637 121.851 121.223 -0.015 0.000 2.418 514 L HA 0.350 4.708 4.340 0.029 0.000 0.265 514 L C 1.451 178.323 176.870 0.003 0.000 1.143 514 L CA -0.655 54.151 54.840 -0.057 0.000 0.809 514 L CB 0.843 42.810 42.059 -0.153 0.000 1.124 514 L HN 0.697 nan 8.230 nan 0.000 0.456 515 Q N 0.473 120.289 119.800 0.027 0.000 2.315 515 Q HA 0.013 4.371 4.340 0.029 0.000 0.289 515 Q C 0.321 176.331 176.000 0.017 0.000 1.044 515 Q CA 0.528 56.355 55.803 0.040 0.000 0.920 515 Q CB 0.535 29.311 28.738 0.064 0.000 1.214 515 Q HN 0.716 nan 8.270 nan 0.000 0.392 516 T N -1.952 112.614 114.554 0.020 0.000 3.288 516 T HA 0.128 4.495 4.350 0.029 0.000 0.293 516 T C -0.073 174.637 174.700 0.017 0.000 1.008 516 T CA -0.656 61.450 62.100 0.010 0.000 0.929 516 T CB -0.213 68.656 68.868 0.002 0.000 1.152 516 T HN 0.594 nan 8.240 nan 0.000 0.517 517 N N 1.111 119.827 118.700 0.028 0.000 2.364 517 N HA 0.256 5.013 4.740 0.029 0.000 0.264 517 N C 1.250 176.776 175.510 0.027 0.000 1.263 517 N CA -0.159 52.910 53.050 0.031 0.000 0.959 517 N CB 0.516 39.031 38.487 0.047 0.000 1.204 517 N HN 0.085 nan 8.380 nan 0.000 0.550 518 S N -1.094 114.622 115.700 0.027 0.000 2.515 518 S HA 0.006 4.494 4.470 0.029 0.000 0.231 518 S C 1.542 176.157 174.600 0.025 0.000 0.987 518 S CA 0.057 58.271 58.200 0.023 0.000 0.936 518 S CB -0.863 62.350 63.200 0.022 0.000 0.766 518 S HN 0.568 nan 8.310 nan 0.000 0.528 519 I N 1.575 122.166 120.570 0.034 0.000 2.315 519 I HA 0.045 4.233 4.170 0.029 0.000 0.248 519 I C 2.247 178.378 176.117 0.023 0.000 1.117 519 I CA 1.055 62.376 61.300 0.035 0.000 1.404 519 I CB -0.953 37.079 38.000 0.052 0.000 1.071 519 I HN 0.568 nan 8.210 nan 0.000 0.419 520 G N 0.516 109.329 108.800 0.021 0.000 2.141 520 G HA2 -0.259 3.719 3.960 0.029 0.000 0.231 520 G HA3 -0.259 3.719 3.960 0.029 0.000 0.231 520 G C 0.813 175.713 174.900 -0.000 0.000 0.984 520 G CA 0.523 45.629 45.100 0.010 0.000 0.660 520 G HN 0.268 nan 8.290 nan 0.000 0.525 521 T N 0.390 114.946 114.554 0.004 0.000 2.849 521 T HA 0.042 4.409 4.350 0.029 0.000 0.270 521 T C 2.447 177.129 174.700 -0.030 0.000 1.066 521 T CA 1.955 64.040 62.100 -0.025 0.000 1.130 521 T CB -0.304 68.568 68.868 0.007 0.000 0.864 521 T HN 0.999 nan 8.240 nan 0.000 0.481 522 G N 0.852 109.647 108.800 -0.007 0.000 2.509 522 G HA2 -0.093 3.885 3.960 0.029 0.000 0.218 522 G HA3 -0.093 3.885 3.960 0.029 0.000 0.218 522 G C 0.452 175.343 174.900 -0.015 0.000 1.124 522 G CA -0.051 45.036 45.100 -0.021 0.000 0.776 522 G HN 0.525 nan 8.290 nan 0.000 0.547 523 E N 1.064 121.265 120.200 0.003 0.000 2.229 523 E HA 0.369 4.737 4.350 0.029 0.000 0.283 523 E C -0.387 176.248 176.600 0.058 0.000 1.030 523 E CA -0.428 55.994 56.400 0.037 0.000 0.836 523 E CB 0.536 30.252 29.700 0.027 0.000 1.068 523 E HN 0.051 nan 8.360 nan 0.000 0.401 524 S N 4.092 119.878 115.700 0.144 0.000 2.565 524 S HA 0.346 4.833 4.470 0.029 0.000 0.276 524 S C -0.084 174.613 174.600 0.161 0.000 1.326 524 S CA -0.276 58.047 58.200 0.205 0.000 1.045 524 S CB 0.347 63.809 63.200 0.436 0.000 0.918 524 S HN 0.415 nan 8.310 nan 0.000 0.505 525 I N 3.595 124.216 120.570 0.086 0.000 2.500 525 I HA 0.422 4.609 4.170 0.029 0.000 0.286 525 I C -0.995 175.097 176.117 -0.042 0.000 1.063 525 I CA -0.185 61.120 61.300 0.007 0.000 1.062 525 I CB 1.370 39.361 38.000 -0.014 0.000 1.223 525 I HN 0.446 nan 8.210 nan 0.000 0.435 526 I N 8.118 128.631 120.570 -0.094 0.000 2.495 526 I HA 0.317 4.505 4.170 0.029 0.000 0.277 526 I C -2.307 173.801 176.117 -0.014 0.000 1.045 526 I CA -1.716 59.502 61.300 -0.137 0.000 1.135 526 I CB 1.512 39.323 38.000 -0.315 0.000 1.241 526 I HN 0.243 nan 8.210 nan 0.000 0.469 527 P HA 0.159 nan 4.420 nan 0.000 0.274 527 P C -0.109 177.264 177.300 0.122 0.000 1.246 527 P CA -0.306 62.817 63.100 0.039 0.000 0.795 527 P CB 0.857 32.559 31.700 0.003 0.000 1.006 528 A N 0.928 123.756 122.820 0.013 0.000 2.531 528 A HA 0.402 4.740 4.320 0.029 0.000 0.236 528 A C 0.396 177.996 177.584 0.028 0.000 1.062 528 A CA 0.559 52.546 52.037 -0.085 0.000 0.760 528 A CB -0.925 17.999 19.000 -0.126 0.000 0.995 528 A HN 0.642 nan 8.150 nan 0.000 0.501 529 A N 2.391 125.246 122.820 0.060 0.000 2.599 529 A HA 0.558 4.895 4.320 0.029 0.000 0.281 529 A C 0.042 177.671 177.584 0.076 0.000 1.137 529 A CA 0.090 52.186 52.037 0.098 0.000 0.767 529 A CB 0.450 19.547 19.000 0.161 0.000 1.266 529 A HN 1.467 nan 8.150 nan 0.000 0.420 530 S N 1.450 117.171 115.700 0.036 0.000 2.525 530 S HA 0.426 4.913 4.470 0.029 0.000 0.285 530 S C 1.542 176.172 174.600 0.051 0.000 1.283 530 S CA 1.724 59.937 58.200 0.022 0.000 1.072 530 S CB 0.124 63.331 63.200 0.013 0.000 0.867 530 S HN 2.463 nan 8.310 nan 0.000 0.492 531 G N 3.394 112.224 108.800 0.051 0.000 2.175 531 G HA2 -0.187 3.791 3.960 0.029 0.000 0.244 531 G HA3 -0.187 3.791 3.960 0.029 0.000 0.244 531 G C -0.107 174.846 174.900 0.088 0.000 0.982 531 G CA 0.270 45.407 45.100 0.061 0.000 0.641 531 G HN 0.705 nan 8.290 nan 0.000 0.527 532 L N 1.517 122.819 121.223 0.132 0.000 2.334 532 L HA 0.688 5.046 4.340 0.029 0.000 0.276 532 L C 0.958 177.967 176.870 0.232 0.000 1.014 532 L CA -0.464 54.472 54.840 0.161 0.000 0.815 532 L CB 1.959 44.118 42.059 0.168 0.000 1.268 532 L HN 0.309 nan 8.230 nan 0.000 0.428 533 T N -0.286 114.365 114.554 0.161 0.000 2.928 533 T HA 0.546 4.913 4.350 0.029 0.000 0.284 533 T C -0.251 174.477 174.700 0.047 0.000 1.008 533 T CA -0.677 61.513 62.100 0.151 0.000 1.057 533 T CB 1.818 70.748 68.868 0.103 0.000 1.018 533 T HN 0.456 nan 8.240 nan 0.000 0.493 534 M N 3.040 122.608 119.600 -0.053 0.000 2.488 534 M HA 0.450 4.948 4.480 0.029 0.000 0.204 534 M C 0.334 176.584 176.300 -0.083 0.000 0.969 534 M CA -0.918 54.210 55.300 -0.287 0.000 0.720 534 M CB 0.044 32.097 32.600 -0.912 0.000 1.427 534 M HN 0.911 nan 8.290 nan 0.000 0.427 535 G N 3.980 112.793 108.800 0.022 0.000 3.213 535 G HA2 0.424 4.401 3.960 0.029 0.000 0.263 535 G HA3 0.424 4.401 3.960 0.029 0.000 0.263 535 G C -0.471 174.491 174.900 0.103 0.000 0.829 535 G CA -0.331 44.814 45.100 0.076 0.000 1.983 535 G HN 0.595 nan 8.290 nan 0.000 0.616 536 L N 1.494 122.754 121.223 0.063 0.000 2.264 536 L HA 0.560 4.918 4.340 0.029 0.000 0.289 536 L C 0.487 177.450 176.870 0.156 0.000 1.044 536 L CA -0.683 54.201 54.840 0.072 0.000 0.807 536 L CB 1.823 43.777 42.059 -0.175 0.000 1.192 536 L HN 0.321 nan 8.230 nan 0.000 0.425 537 A N 6.177 129.100 122.820 0.172 0.000 2.394 537 A HA 0.683 5.020 4.320 0.029 0.000 0.333 537 A C -0.439 177.235 177.584 0.150 0.000 1.397 537 A CA -0.369 51.752 52.037 0.139 0.000 0.884 537 A CB 0.001 19.059 19.000 0.097 0.000 1.147 537 A HN 0.665 nan 8.150 nan 0.000 0.505 538 I N 2.586 123.260 120.570 0.172 0.000 2.359 538 I HA 0.501 4.689 4.170 0.029 0.000 0.294 538 I C 0.427 176.653 176.117 0.181 0.000 0.987 538 I CA -0.074 61.334 61.300 0.181 0.000 1.225 538 I CB 2.031 40.161 38.000 0.217 0.000 1.366 538 I HN 0.656 nan 8.210 nan 0.000 0.466 539 S N 3.970 119.764 115.700 0.156 0.000 2.556 539 S HA 0.766 5.253 4.470 0.029 0.000 0.271 539 S C -0.016 174.677 174.600 0.156 0.000 1.135 539 S CA -0.332 57.956 58.200 0.148 0.000 0.858 539 S CB 1.975 65.232 63.200 0.094 0.000 1.114 539 S HN 1.440 nan 8.310 nan 0.000 0.468 540 A N 0.065 122.979 122.820 0.158 0.000 2.739 540 A HA -0.140 4.197 4.320 0.029 0.000 0.296 540 A C -0.218 177.505 177.584 0.232 0.000 1.488 540 A CA 0.878 53.003 52.037 0.148 0.000 0.746 540 A CB -2.229 16.824 19.000 0.089 0.000 1.047 540 A HN 1.610 nan 8.150 nan 0.000 0.477 541 W N 1.865 123.200 121.300 0.058 0.000 2.316 541 W HA 0.592 5.269 4.660 0.029 0.000 0.308 541 W C 0.330 176.904 176.519 0.092 0.000 1.106 541 W CA 0.092 57.485 57.345 0.079 0.000 1.262 541 W CB 0.643 30.154 29.460 0.085 0.000 1.233 541 W HN 0.917 nan 8.180 nan 0.000 0.447 542 T N 4.530 119.296 114.554 0.353 0.000 2.908 542 T HA 0.799 5.166 4.350 0.029 0.000 0.290 542 T C -0.714 174.112 174.700 0.210 0.000 1.034 542 T CA -0.813 61.368 62.100 0.136 0.000 1.010 542 T CB 1.985 70.920 68.868 0.112 0.000 1.068 542 T HN 0.326 nan 8.240 nan 0.000 0.481 543 I N 1.302 121.907 120.570 0.059 0.000 2.500 543 I HA 0.526 4.714 4.170 0.029 0.000 0.286 543 I C 0.987 177.136 176.117 0.053 0.000 1.063 543 I CA -0.739 60.622 61.300 0.101 0.000 1.062 543 I CB 1.712 39.678 38.000 -0.057 0.000 1.223 543 I HN 1.132 nan 8.210 nan 0.000 0.435 544 G N 4.079 112.932 108.800 0.089 0.000 2.225 544 G HA2 -0.144 3.833 3.960 0.029 0.000 0.267 544 G HA3 -0.144 3.833 3.960 0.029 0.000 0.267 544 G C 0.991 175.911 174.900 0.033 0.000 1.024 544 G CA 0.596 45.727 45.100 0.052 0.000 0.784 544 G HN 1.586 nan 8.290 nan 0.000 0.507 545 G N -2.319 106.505 108.800 0.040 0.000 2.199 545 G HA2 -0.225 3.753 3.960 0.029 0.000 0.254 545 G HA3 -0.225 3.753 3.960 0.029 0.000 0.254 545 G C 0.248 175.157 174.900 0.016 0.000 0.982 545 G CA 0.945 46.061 45.100 0.027 0.000 0.632 545 G HN 1.158 nan 8.290 nan 0.000 0.529 546 Q N 0.244 120.046 119.800 0.004 0.000 2.245 546 Q HA 0.491 4.848 4.340 0.029 0.000 0.256 546 Q C 0.048 176.028 176.000 -0.033 0.000 0.942 546 Q CA -0.630 55.164 55.803 -0.015 0.000 0.896 546 Q CB 2.082 30.803 28.738 -0.028 0.000 1.272 546 Q HN 0.420 nan 8.270 nan 0.000 0.442 547 K N 1.008 121.393 120.400 -0.025 0.000 2.270 547 K HA 0.254 4.591 4.320 0.029 0.000 0.276 547 K C -0.734 175.811 176.600 -0.091 0.000 1.023 547 K CA -0.307 55.962 56.287 -0.030 0.000 0.955 547 K CB 0.727 33.232 32.500 0.009 0.000 0.975 547 K HN 0.303 nan 8.250 nan 0.000 0.471 548 V N 4.507 124.317 119.914 -0.172 0.000 2.432 548 V HA 0.259 4.397 4.120 0.029 0.000 0.275 548 V C 0.369 176.446 176.094 -0.028 0.000 1.043 548 V CA -0.391 61.755 62.300 -0.257 0.000 0.925 548 V CB 0.820 32.151 31.823 -0.819 0.000 0.985 548 V HN 1.077 nan 8.190 nan 0.000 0.466 549 T N 1.968 116.556 114.554 0.056 0.000 2.742 549 T HA 0.438 4.805 4.350 0.029 0.000 0.282 549 T C 0.704 175.568 174.700 0.273 0.000 1.025 549 T CA -0.895 61.288 62.100 0.139 0.000 1.020 549 T CB 1.401 70.328 68.868 0.098 0.000 1.317 549 T HN 0.183 nan 8.240 nan 0.000 0.538 550 M N 1.212 120.963 119.600 0.252 0.000 2.632 550 M HA 0.041 4.539 4.480 0.029 0.000 0.256 550 M C 1.760 178.358 176.300 0.498 0.000 1.080 550 M CA 1.054 56.572 55.300 0.363 0.000 1.084 550 M CB -1.186 31.512 32.600 0.164 0.000 1.439 550 M HN 0.882 nan 8.290 nan 0.000 0.509 551 E N -0.437 119.944 120.200 0.302 0.000 2.476 551 E HA -0.001 4.366 4.350 0.029 0.000 0.199 551 E C 0.374 177.034 176.600 0.101 0.000 1.021 551 E CA 0.381 56.899 56.400 0.197 0.000 0.907 551 E CB -0.165 29.604 29.700 0.114 0.000 0.974 551 E HN 0.521 nan 8.360 nan 0.000 0.489 552 N N 0.670 119.441 118.700 0.117 0.000 2.240 552 N HA -0.004 4.753 4.740 0.029 0.000 0.240 552 N C 0.861 176.363 175.510 -0.014 0.000 1.277 552 N CA -0.549 52.498 53.050 -0.004 0.000 0.873 552 N CB -1.117 37.355 38.487 -0.026 0.000 1.222 552 N HN 0.184 nan 8.380 nan 0.000 0.507 553 F N 0.918 120.916 119.950 0.080 0.000 2.325 553 F HA 0.148 4.692 4.527 0.028 0.000 0.299 553 F C 1.116 177.023 175.800 0.178 0.000 1.090 553 F CA -0.311 57.765 58.000 0.127 0.000 1.392 553 F CB -0.478 38.747 39.000 0.375 0.000 1.053 553 F HN -0.036 nan 8.300 nan 0.000 0.521 554 Q N 1.925 121.284 119.800 -0.736 0.000 2.535 554 Q HA 0.200 4.557 4.340 0.029 0.000 0.228 554 Q C 1.566 177.466 176.000 -0.166 0.000 1.062 554 Q CA 0.295 55.714 55.803 -0.641 0.000 0.967 554 Q CB 0.419 28.735 28.738 -0.705 0.000 1.273 554 Q HN 0.257 nan 8.270 nan 0.000 0.554 555 A N 2.000 124.765 122.820 -0.090 0.000 1.917 555 A HA -0.271 4.066 4.320 0.029 0.000 0.219 555 A C 1.554 179.117 177.584 -0.035 0.000 1.182 555 A CA 2.132 54.158 52.037 -0.018 0.000 0.633 555 A CB -0.807 18.182 19.000 -0.018 0.000 0.819 555 A HN 0.932 nan 8.150 nan 0.000 0.448 556 N N -1.104 117.555 118.700 -0.068 0.000 2.268 556 N HA 0.103 4.860 4.740 0.029 0.000 0.204 556 N C 0.276 175.746 175.510 -0.067 0.000 1.124 556 N CA 0.864 53.880 53.050 -0.057 0.000 0.838 556 N CB 0.086 38.540 38.487 -0.055 0.000 0.994 556 N HN 0.351 nan 8.380 nan 0.000 0.489 557 S N -0.469 115.181 115.700 -0.085 0.000 2.993 557 S HA 0.383 4.870 4.470 0.029 0.000 0.281 557 S C 0.785 175.335 174.600 -0.083 0.000 1.033 557 S CA -0.579 57.568 58.200 -0.088 0.000 0.950 557 S CB 0.139 63.267 63.200 -0.119 0.000 1.349 557 S HN 0.032 nan 8.310 nan 0.000 0.652 558 L N 1.693 122.855 121.223 -0.102 0.000 2.027 558 L HA 0.264 4.622 4.340 0.029 0.000 0.206 558 L C 2.195 178.955 176.870 -0.183 0.000 1.074 558 L CA 2.622 57.382 54.840 -0.132 0.000 0.745 558 L CB -1.297 40.671 42.059 -0.153 0.000 0.898 558 L HN 0.771 nan 8.230 nan 0.000 0.433 559 G N -2.058 106.614 108.800 -0.213 0.000 2.484 559 G HA2 -0.173 3.805 3.960 0.029 0.000 0.218 559 G HA3 -0.173 3.805 3.960 0.029 0.000 0.218 559 G C 0.655 175.586 174.900 0.051 0.000 1.130 559 G CA 0.421 45.347 45.100 -0.290 0.000 0.784 559 G HN 0.608 nan 8.290 nan 0.000 0.543 560 Q N -1.497 118.338 119.800 0.059 0.000 2.453 560 Q HA -0.215 4.142 4.340 0.029 0.000 0.294 560 Q C -0.516 175.645 176.000 0.269 0.000 1.295 560 Q CA 0.142 56.009 55.803 0.107 0.000 0.853 560 Q CB -1.692 27.078 28.738 0.054 0.000 1.193 560 Q HN 0.421 nan 8.270 nan 0.000 0.461 561 F N 1.991 122.038 119.950 0.162 0.000 2.384 561 F HA 0.224 4.768 4.527 0.028 0.000 0.359 561 F C 0.603 176.498 175.800 0.158 0.000 1.143 561 F CA -1.418 56.721 58.000 0.232 0.000 1.216 561 F CB 0.024 39.270 39.000 0.410 0.000 1.512 561 F HN 0.056 nan 8.300 nan 0.000 0.573 562 N N 6.285 125.047 118.700 0.104 0.000 3.254 562 N HA 0.068 4.825 4.740 0.029 0.000 0.308 562 N C -0.160 175.228 175.510 -0.205 0.000 1.281 562 N CA -0.155 52.869 53.050 -0.043 0.000 1.212 562 N CB 0.015 38.504 38.487 0.003 0.000 1.478 562 N HN 0.590 nan 8.380 nan 0.000 0.548 563 I N 0.987 121.230 120.570 -0.545 0.000 2.441 563 I HA 0.067 4.254 4.170 0.029 0.000 0.287 563 I C 0.129 176.159 176.117 -0.146 0.000 1.049 563 I CA -0.463 60.481 61.300 -0.593 0.000 1.381 563 I CB 0.636 37.770 38.000 -1.443 0.000 1.409 563 I HN 0.248 nan 8.210 nan 0.000 0.523 564 D N 4.883 125.299 120.400 0.026 0.000 2.488 564 D HA 0.073 4.730 4.640 0.029 0.000 0.238 564 D C 1.398 177.751 176.300 0.088 0.000 1.138 564 D CA 1.023 55.040 54.000 0.029 0.000 0.873 564 D CB 1.393 42.155 40.800 -0.063 0.000 1.183 564 D HN 0.708 nan 8.370 nan 0.000 0.458 565 G N 1.815 110.657 108.800 0.070 0.000 2.479 565 G HA2 -0.298 3.679 3.960 0.029 0.000 0.220 565 G HA3 -0.298 3.679 3.960 0.029 0.000 0.220 565 G C 1.542 176.503 174.900 0.101 0.000 1.115 565 G CA 1.041 46.221 45.100 0.132 0.000 0.757 565 G HN 0.573 nan 8.290 nan 0.000 0.560 566 S N -0.241 115.399 115.700 -0.100 0.000 2.440 566 S HA -0.128 4.359 4.470 0.029 0.000 0.238 566 S C 1.844 176.370 174.600 -0.123 0.000 1.010 566 S CA 0.940 59.027 58.200 -0.188 0.000 0.972 566 S CB -0.616 62.358 63.200 -0.377 0.000 0.774 566 S HN 0.558 nan 8.310 nan 0.000 0.501 567 Y N 0.067 120.478 120.300 0.184 0.000 2.490 567 Y HA 0.259 4.826 4.550 0.028 0.000 0.281 567 Y C 1.076 177.149 175.900 0.289 0.000 1.174 567 Y CA -1.016 57.212 58.100 0.214 0.000 1.295 567 Y CB -0.077 38.495 38.460 0.187 0.000 1.062 567 Y HN 0.351 nan 8.280 nan 0.000 0.522 568 W N 1.863 123.283 121.300 0.200 0.000 2.257 568 W HA 0.172 4.849 4.660 0.028 0.000 0.337 568 W C 0.984 177.452 176.519 -0.084 0.000 1.321 568 W CA 1.943 59.306 57.345 0.030 0.000 1.267 568 W CB 0.494 29.962 29.460 0.013 0.000 1.187 568 W HN 0.474 nan 8.180 nan 0.000 0.565 569 G N 3.487 111.771 108.800 -0.860 0.000 2.253 569 G HA2 -0.365 3.612 3.960 0.029 0.000 0.251 569 G HA3 -0.365 3.612 3.960 0.029 0.000 0.251 569 G C 0.820 175.500 174.900 -0.366 0.000 0.998 569 G CA 0.556 45.311 45.100 -0.576 0.000 0.621 569 G HN 0.623 nan 8.290 nan 0.000 0.524 570 E N -0.548 119.523 120.200 -0.215 0.000 2.318 570 E HA 0.137 4.504 4.350 0.029 0.000 0.193 570 E C 1.201 177.793 176.600 -0.012 0.000 0.998 570 E CA 0.588 56.966 56.400 -0.036 0.000 0.859 570 E CB 0.128 29.900 29.700 0.121 0.000 0.812 570 E HN 0.762 nan 8.360 nan 0.000 0.492 571 W N 0.661 121.846 121.300 -0.192 0.000 2.799 571 W HA 0.655 5.333 4.660 0.030 0.000 0.349 571 W C -0.900 175.478 176.519 -0.235 0.000 1.100 571 W CA -0.981 56.253 57.345 -0.185 0.000 1.174 571 W CB 0.757 30.106 29.460 -0.185 0.000 1.427 571 W HN -0.280 nan 8.180 nan 0.000 0.547 572 Q N 1.559 121.402 119.800 0.072 0.000 2.345 572 Q HA 0.561 4.918 4.340 0.029 0.000 0.275 572 Q C -1.881 174.238 176.000 0.198 0.000 1.063 572 Q CA -0.744 55.005 55.803 -0.090 0.000 0.819 572 Q CB 3.062 31.721 28.738 -0.132 0.000 1.356 572 Q HN 0.640 nan 8.270 nan 0.000 0.418 573 I N 2.721 123.395 120.570 0.173 0.000 2.378 573 I HA 0.450 4.637 4.170 0.029 0.000 0.291 573 I C -0.258 175.936 176.117 0.129 0.000 0.992 573 I CA -0.289 61.155 61.300 0.241 0.000 1.154 573 I CB 1.834 40.054 38.000 0.366 0.000 1.315 573 I HN 0.730 nan 8.210 nan 0.000 0.448 574 S N 0.000 115.777 115.700 0.128 0.000 2.498 574 S HA 0.000 4.487 4.470 0.029 0.000 0.327 574 S CA 0.000 58.252 58.200 0.087 0.000 1.107 574 S CB 0.000 63.230 63.200 0.050 0.000 0.593 574 S HN 0.000 nan 8.310 nan 0.000 0.517