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 2ise_1_B DATA FIRST_RESID 2 DATA SEQUENCE PFVNKQFNYK DPVNGVDIAY IKIPNAGQMQ PVKAFKIHNK IWVIPERDTF DATA SEQUENCE TNPEEGDLNP PPEAKQVPVS YYDSTYLSTD NEKDNYLKGV TKLFERIYST DATA SEQUENCE DLGRMLLTSI VRGIPFWGGS TIDTELKVID TNCINVIQPD GSYRSEELNL DATA SEQUENCE VIIGPSADII QFECKSFGHE VLNLTRNGYG STQYIRFSPD FTFGFEESLE DATA SEQUENCE VDTNPLLGAG KFATDPAVTL AHELIHAGHR LYGIAINPNR VFKVNTNAYY DATA SEQUENCE EMSGLEVSFE ELRTFGGHDA KFIDSLQENE FRLYYYNKFK DIASTLNKAK DATA SEQUENCE SIVGTTASLQ YMKNVFKEKY LLSEDTSGKF SVDKLKFDKL YKMLTEIYTE DATA SEQUENCE DNFVKFFKVL NRKTYLNFDK AVFKINIVPK VNYTIYDGFN LRNTNLAANF DATA SEQUENCE NGQNTEINNM NFTKLKNFTP G 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.074 177.300 -0.377 0.000 1.155 2 P CA 0.000 62.844 63.100 -0.427 0.000 0.800 2 P CB 0.000 31.292 31.700 -0.680 0.000 0.726 3 F N 1.535 120.964 119.950 -0.868 0.000 2.629 3 F HA 0.326 4.830 4.527 -0.038 0.000 0.377 3 F C -0.107 175.610 175.800 -0.140 0.000 1.101 3 F CA 0.216 57.901 58.000 -0.526 0.000 1.301 3 F CB 0.422 39.047 39.000 -0.625 0.000 1.062 3 F HN -0.070 nan 8.300 nan 0.000 0.583 4 V N 7.858 127.370 119.914 -0.671 0.000 2.328 4 V HA 0.097 4.195 4.120 -0.037 0.000 0.278 4 V C 0.719 176.501 176.094 -0.519 0.000 1.021 4 V CA -0.671 61.397 62.300 -0.387 0.000 0.838 4 V CB 0.905 32.576 31.823 -0.252 0.000 0.999 4 V HN 0.819 nan 8.190 nan 0.000 0.447 5 N N 3.280 121.869 118.700 -0.185 0.000 2.037 5 N HA -0.183 4.535 4.740 -0.037 0.000 0.196 5 N C 0.742 176.138 175.510 -0.190 0.000 1.034 5 N CA 1.640 54.645 53.050 -0.075 0.000 0.861 5 N CB -0.111 38.346 38.487 -0.050 0.000 1.039 5 N HN 0.833 nan 8.380 nan 0.000 0.427 6 K N -0.273 119.925 120.400 -0.337 0.000 2.238 6 K HA 0.378 4.676 4.320 -0.037 0.000 0.239 6 K C -0.787 175.546 176.600 -0.444 0.000 0.987 6 K CA -0.723 55.310 56.287 -0.422 0.000 0.857 6 K CB 1.069 33.221 32.500 -0.580 0.000 1.154 6 K HN -0.080 nan 8.250 nan 0.000 0.439 7 Q N 1.925 121.541 119.800 -0.306 0.000 2.835 7 Q HA 0.177 4.495 4.340 -0.037 0.000 0.235 7 Q C -1.033 174.885 176.000 -0.136 0.000 1.313 7 Q CA -0.438 55.260 55.803 -0.174 0.000 1.053 7 Q CB -0.257 28.421 28.738 -0.101 0.000 1.443 7 Q HN 0.369 nan 8.270 nan 0.000 0.576 8 F N 1.651 121.559 119.950 -0.069 0.000 2.629 8 F HA -0.083 4.423 4.527 -0.036 0.000 0.369 8 F C 1.004 176.766 175.800 -0.064 0.000 1.125 8 F CA 0.620 58.592 58.000 -0.046 0.000 1.330 8 F CB 0.321 39.270 39.000 -0.084 0.000 1.071 8 F HN 0.343 nan 8.300 nan 0.000 0.595 9 N N 2.028 120.853 118.700 0.208 0.000 2.284 9 N HA 0.057 4.774 4.740 -0.037 0.000 0.300 9 N C 0.367 175.995 175.510 0.196 0.000 1.047 9 N CA -0.632 52.502 53.050 0.140 0.000 0.821 9 N CB 1.201 39.756 38.487 0.113 0.000 1.337 9 N HN 0.617 nan 8.380 nan 0.000 0.482 10 Y N 2.436 122.755 120.300 0.032 0.000 2.256 10 Y HA -0.124 4.404 4.550 -0.037 0.000 0.288 10 Y C 1.758 177.822 175.900 0.273 0.000 1.155 10 Y CA 1.752 59.935 58.100 0.138 0.000 1.203 10 Y CB 0.321 38.825 38.460 0.074 0.000 0.980 10 Y HN 0.348 nan 8.280 nan 0.000 0.530 11 K N 0.570 121.075 120.400 0.174 0.000 2.288 11 K HA -0.073 4.225 4.320 -0.037 0.000 0.201 11 K C -0.187 176.440 176.600 0.046 0.000 1.048 11 K CA 0.607 56.944 56.287 0.084 0.000 0.956 11 K CB -0.763 31.805 32.500 0.113 0.000 0.746 11 K HN 0.360 nan 8.250 nan 0.000 0.461 12 D N 3.002 123.463 120.400 0.102 0.000 2.586 12 D HA -0.040 4.578 4.640 -0.037 0.000 0.234 12 D C -2.120 174.185 176.300 0.007 0.000 1.132 12 D CA -0.596 53.456 54.000 0.085 0.000 0.860 12 D CB 0.308 41.212 40.800 0.173 0.000 1.159 12 D HN 0.140 nan 8.370 nan 0.000 0.490 13 P HA -0.019 nan 4.420 nan 0.000 0.272 13 P C 0.012 177.236 177.300 -0.126 0.000 1.223 13 P CA -0.437 62.623 63.100 -0.067 0.000 0.784 13 P CB 0.725 32.407 31.700 -0.031 0.000 0.923 14 V N 2.793 122.573 119.914 -0.223 0.000 2.901 14 V HA -0.095 4.003 4.120 -0.037 0.000 0.307 14 V C 1.497 177.497 176.094 -0.156 0.000 1.084 14 V CA 1.100 63.220 62.300 -0.301 0.000 1.184 14 V CB -0.439 31.103 31.823 -0.468 0.000 0.941 14 V HN 0.835 nan 8.190 nan 0.000 0.493 15 N N 1.104 119.725 118.700 -0.132 0.000 2.081 15 N HA 0.243 4.961 4.740 -0.037 0.000 0.230 15 N C 0.989 176.463 175.510 -0.059 0.000 1.351 15 N CA 0.522 53.529 53.050 -0.073 0.000 0.840 15 N CB 0.885 39.345 38.487 -0.046 0.000 1.189 15 N HN 0.885 nan 8.380 nan 0.000 0.503 16 G N 0.298 109.053 108.800 -0.075 0.000 2.623 16 G HA2 -0.435 3.503 3.960 -0.037 0.000 0.241 16 G HA3 -0.435 3.503 3.960 -0.037 0.000 0.241 16 G C 1.008 175.905 174.900 -0.005 0.000 1.114 16 G CA 1.175 46.257 45.100 -0.031 0.000 0.682 16 G HN 0.263 nan 8.290 nan 0.000 0.524 17 V N 2.080 121.979 119.914 -0.024 0.000 2.231 17 V HA -0.027 4.071 4.120 -0.037 0.000 0.239 17 V C 2.259 178.313 176.094 -0.065 0.000 1.035 17 V CA 3.139 65.422 62.300 -0.029 0.000 0.989 17 V CB -0.681 31.124 31.823 -0.030 0.000 0.636 17 V HN 0.728 nan 8.190 nan 0.000 0.457 18 D N -1.325 119.042 120.400 -0.055 0.000 2.433 18 D HA 0.245 4.863 4.640 -0.037 0.000 0.211 18 D C 0.127 176.326 176.300 -0.168 0.000 1.114 18 D CA 0.125 54.057 54.000 -0.113 0.000 0.837 18 D CB 0.011 40.899 40.800 0.146 0.000 0.984 18 D HN 0.456 nan 8.370 nan 0.000 0.505 19 I N 0.768 121.256 120.570 -0.136 0.000 2.468 19 I HA 0.706 4.854 4.170 -0.037 0.000 0.285 19 I C -0.788 175.148 176.117 -0.302 0.000 1.039 19 I CA -0.958 60.147 61.300 -0.326 0.000 1.074 19 I CB 1.892 39.727 38.000 -0.276 0.000 1.228 19 I HN 0.062 nan 8.210 nan 0.000 0.436 20 A N 5.168 127.803 122.820 -0.308 0.000 2.588 20 A HA 0.756 5.054 4.320 -0.037 0.000 0.290 20 A C -1.988 175.388 177.584 -0.347 0.000 1.136 20 A CA -0.510 51.359 52.037 -0.280 0.000 0.681 20 A CB 1.236 20.241 19.000 0.007 0.000 1.282 20 A HN 0.560 nan 8.150 nan 0.000 0.421 21 Y N 0.318 120.573 120.300 -0.075 0.000 2.320 21 Y HA 0.606 5.131 4.550 -0.042 0.000 0.334 21 Y C 0.564 176.434 175.900 -0.048 0.000 1.055 21 Y CA -0.182 57.873 58.100 -0.075 0.000 1.143 21 Y CB 1.355 39.768 38.460 -0.078 0.000 1.193 21 Y HN 0.725 nan 8.280 nan 0.000 0.477 22 I N -0.638 119.986 120.570 0.089 0.000 3.191 22 I HA 0.702 4.850 4.170 -0.037 0.000 0.313 22 I C -1.708 174.385 176.117 -0.041 0.000 1.193 22 I CA -1.331 59.966 61.300 -0.004 0.000 0.968 22 I CB 2.826 40.696 38.000 -0.217 0.000 1.262 22 I HN 0.395 nan 8.210 nan 0.000 0.456 23 K N 3.089 123.435 120.400 -0.089 0.000 2.422 23 K HA 0.628 4.926 4.320 -0.037 0.000 0.251 23 K C -1.365 175.134 176.600 -0.168 0.000 0.933 23 K CA -0.692 55.495 56.287 -0.166 0.000 0.798 23 K CB 2.950 35.316 32.500 -0.225 0.000 1.238 23 K HN 0.524 nan 8.250 nan 0.000 0.428 24 I N 3.766 124.247 120.570 -0.148 0.000 2.440 24 I HA 0.194 4.342 4.170 -0.037 0.000 0.294 24 I C -1.834 174.178 176.117 -0.175 0.000 0.995 24 I CA -2.302 58.952 61.300 -0.076 0.000 1.306 24 I CB 1.344 39.362 38.000 0.030 0.000 1.407 24 I HN 0.326 nan 8.210 nan 0.000 0.501 25 P HA 0.067 nan 4.420 nan 0.000 0.266 25 P C -1.651 175.290 177.300 -0.599 0.000 1.419 25 P CA -0.113 62.737 63.100 -0.416 0.000 1.112 25 P CB -0.511 30.918 31.700 -0.451 0.000 1.438 26 N N 1.063 119.574 118.700 -0.314 0.000 2.229 26 N HA 0.427 5.145 4.740 -0.037 0.000 0.298 26 N C 0.240 175.684 175.510 -0.109 0.000 1.114 26 N CA -1.233 51.704 53.050 -0.189 0.000 0.776 26 N CB 0.888 39.370 38.487 -0.009 0.000 1.501 26 N HN 0.008 nan 8.380 nan 0.000 0.474 27 A N 0.025 122.810 122.820 -0.058 0.000 2.258 27 A HA 0.383 4.681 4.320 -0.037 0.000 0.206 27 A C 0.745 178.318 177.584 -0.019 0.000 1.222 27 A CA 0.443 52.456 52.037 -0.040 0.000 0.822 27 A CB -1.298 17.690 19.000 -0.019 0.000 0.804 27 A HN 0.812 nan 8.150 nan 0.000 0.483 28 G N -1.070 107.726 108.800 -0.007 0.000 2.448 28 G HA2 0.488 4.426 3.960 -0.037 0.000 0.324 28 G HA3 0.488 4.426 3.960 -0.037 0.000 0.324 28 G C -0.688 174.215 174.900 0.004 0.000 1.203 28 G CA -0.714 44.392 45.100 0.011 0.000 0.954 28 G HN 0.242 nan 8.290 nan 0.000 0.480 29 Q N 1.223 121.026 119.800 0.006 0.000 2.546 29 Q HA 0.157 4.474 4.340 -0.037 0.000 0.237 29 Q C 0.449 176.463 176.000 0.023 0.000 1.333 29 Q CA 0.248 56.051 55.803 -0.000 0.000 0.877 29 Q CB 0.246 28.985 28.738 0.001 0.000 1.629 29 Q HN 0.573 nan 8.270 nan 0.000 0.549 30 M N 2.528 122.135 119.600 0.011 0.000 2.277 30 M HA 0.195 4.652 4.480 -0.037 0.000 0.350 30 M C -0.338 175.952 176.300 -0.016 0.000 1.180 30 M CA -0.692 54.629 55.300 0.034 0.000 1.103 30 M CB 0.920 33.523 32.600 0.006 0.000 1.577 30 M HN 0.483 nan 8.290 nan 0.000 0.459 31 Q N 5.708 125.512 119.800 0.006 0.000 2.205 31 Q HA 0.604 4.922 4.340 -0.037 0.000 0.249 31 Q C -2.897 173.065 176.000 -0.063 0.000 0.948 31 Q CA -1.973 53.824 55.803 -0.011 0.000 0.895 31 Q CB 0.552 29.303 28.738 0.022 0.000 1.249 31 Q HN 0.461 nan 8.270 nan 0.000 0.458 32 P HA 0.095 nan 4.420 nan 0.000 0.271 32 P C -0.403 176.880 177.300 -0.028 0.000 1.216 32 P CA -0.195 62.892 63.100 -0.021 0.000 0.776 32 P CB 1.027 32.755 31.700 0.046 0.000 0.881 33 V N -0.350 119.556 119.914 -0.014 0.000 2.769 33 V HA 0.519 4.617 4.120 -0.037 0.000 0.312 33 V C 0.012 176.213 176.094 0.177 0.000 1.061 33 V CA -1.432 60.905 62.300 0.062 0.000 0.931 33 V CB 1.791 33.579 31.823 -0.058 0.000 1.010 33 V HN 0.414 nan 8.190 nan 0.000 0.433 34 K N 2.347 122.888 120.400 0.235 0.000 2.379 34 K HA 0.670 4.968 4.320 -0.037 0.000 0.284 34 K C -0.091 176.498 176.600 -0.018 0.000 1.044 34 K CA 0.419 56.723 56.287 0.028 0.000 0.974 34 K CB 0.656 33.127 32.500 -0.047 0.000 0.962 34 K HN 1.200 nan 8.250 nan 0.000 0.474 35 A N 3.910 126.610 122.820 -0.201 0.000 2.430 35 A HA 0.779 5.077 4.320 -0.037 0.000 0.300 35 A C -1.574 175.816 177.584 -0.324 0.000 1.124 35 A CA -0.792 51.253 52.037 0.013 0.000 0.766 35 A CB 0.759 19.877 19.000 0.198 0.000 1.328 35 A HN 0.583 nan 8.150 nan 0.000 0.424 36 F N 0.181 120.178 119.950 0.080 0.000 2.539 36 F HA 0.476 4.982 4.527 -0.034 0.000 0.318 36 F C 0.271 175.753 175.800 -0.531 0.000 1.135 36 F CA -0.566 57.218 58.000 -0.360 0.000 0.915 36 F CB 2.359 40.965 39.000 -0.657 0.000 1.176 36 F HN 0.534 nan 8.300 nan 0.000 0.440 37 K N 4.890 124.800 120.400 -0.816 0.000 2.206 37 K HA 0.332 4.629 4.320 -0.037 0.000 0.268 37 K C 0.989 177.258 176.600 -0.552 0.000 1.111 37 K CA -0.151 55.460 56.287 -1.127 0.000 0.955 37 K CB 0.179 31.741 32.500 -1.562 0.000 1.406 37 K HN 0.878 nan 8.250 nan 0.000 0.427 38 I N 0.187 120.510 120.570 -0.411 0.000 3.291 38 I HA 0.104 4.252 4.170 -0.037 0.000 0.279 38 I C 0.271 176.346 176.117 -0.070 0.000 1.294 38 I CA 0.271 61.476 61.300 -0.159 0.000 1.428 38 I CB -0.121 37.733 38.000 -0.245 0.000 1.070 38 I HN 0.520 nan 8.210 nan 0.000 0.478 39 H N 1.313 120.216 119.070 -0.279 0.000 2.984 39 H HA 0.145 4.679 4.556 -0.038 0.000 0.298 39 H C -1.340 173.864 175.328 -0.206 0.000 1.378 39 H CA -0.820 55.102 56.048 -0.211 0.000 1.241 39 H CB 1.268 30.888 29.762 -0.236 0.000 1.894 39 H HN 0.220 nan 8.280 nan 0.000 0.511 40 N N 1.921 120.453 118.700 -0.280 0.000 2.357 40 N HA -0.138 4.580 4.740 -0.037 0.000 0.257 40 N C -0.023 175.546 175.510 0.099 0.000 1.250 40 N CA 0.808 53.810 53.050 -0.080 0.000 0.862 40 N CB 0.269 38.704 38.487 -0.088 0.000 1.066 40 N HN 0.529 nan 8.380 nan 0.000 0.468 41 K N 1.013 121.462 120.400 0.080 0.000 3.529 41 K HA -0.144 4.154 4.320 -0.037 0.000 0.313 41 K C -1.004 175.701 176.600 0.175 0.000 1.316 41 K CA 1.090 57.473 56.287 0.159 0.000 0.988 41 K CB -1.414 31.171 32.500 0.141 0.000 1.252 41 K HN 0.587 nan 8.250 nan 0.000 0.438 42 I N 0.074 120.683 120.570 0.065 0.000 2.447 42 I HA 0.403 4.551 4.170 -0.037 0.000 0.287 42 I C -0.503 175.578 176.117 -0.060 0.000 1.023 42 I CA -0.787 60.535 61.300 0.038 0.000 1.083 42 I CB 1.326 39.255 38.000 -0.118 0.000 1.245 42 I HN -0.051 nan 8.210 nan 0.000 0.434 43 W N 5.009 126.270 121.300 -0.065 0.000 2.799 43 W HA 0.715 5.358 4.660 -0.029 0.000 0.349 43 W C -0.884 175.639 176.519 0.008 0.000 1.100 43 W CA -0.792 56.529 57.345 -0.041 0.000 1.174 43 W CB 1.523 30.971 29.460 -0.021 0.000 1.427 43 W HN -0.040 nan 8.180 nan 0.000 0.547 44 V N 3.598 123.702 119.914 0.318 0.000 2.588 44 V HA 0.459 4.557 4.120 -0.037 0.000 0.304 44 V C -0.477 175.862 176.094 0.407 0.000 1.042 44 V CA -0.964 61.525 62.300 0.314 0.000 0.877 44 V CB 1.613 33.562 31.823 0.211 0.000 0.996 44 V HN 0.383 nan 8.190 nan 0.000 0.425 45 I N 6.960 127.758 120.570 0.380 0.000 2.428 45 I HA 0.309 4.457 4.170 -0.037 0.000 0.279 45 I C -2.153 174.106 176.117 0.237 0.000 1.040 45 I CA -1.710 59.794 61.300 0.340 0.000 1.171 45 I CB 2.338 40.513 38.000 0.291 0.000 1.312 45 I HN 0.441 nan 8.210 nan 0.000 0.470 46 P HA 0.141 nan 4.420 nan 0.000 0.235 46 P C -0.601 176.554 177.300 -0.241 0.000 1.765 46 P CA 0.324 63.312 63.100 -0.185 0.000 1.034 46 P CB 0.210 31.923 31.700 0.022 0.000 1.984 47 E N 1.279 121.366 120.200 -0.189 0.000 2.390 47 E HA 0.333 4.661 4.350 -0.037 0.000 0.277 47 E C -0.039 176.507 176.600 -0.091 0.000 0.939 47 E CA -1.022 55.341 56.400 -0.061 0.000 0.769 47 E CB 1.807 31.653 29.700 0.244 0.000 1.251 47 E HN 0.155 nan 8.360 nan 0.000 0.450 48 R N 1.318 121.748 120.500 -0.116 0.000 2.537 48 R HA 0.073 4.391 4.340 -0.037 0.000 0.280 48 R C -0.107 176.098 176.300 -0.158 0.000 1.058 48 R CA -0.180 55.857 56.100 -0.106 0.000 1.057 48 R CB -0.020 30.219 30.300 -0.102 0.000 0.973 48 R HN 0.423 nan 8.270 nan 0.000 0.438 49 D N 1.725 122.069 120.400 -0.093 0.000 2.402 49 D HA 0.011 4.629 4.640 -0.037 0.000 0.235 49 D C 0.306 176.414 176.300 -0.319 0.000 1.226 49 D CA -0.011 53.897 54.000 -0.154 0.000 0.918 49 D CB 0.388 41.220 40.800 0.054 0.000 1.043 49 D HN 0.519 nan 8.370 nan 0.000 0.506 50 T N 0.245 114.340 114.554 -0.765 0.000 3.182 50 T HA 0.170 4.498 4.350 -0.037 0.000 0.277 50 T C 0.864 175.254 174.700 -0.516 0.000 1.013 50 T CA -0.375 61.389 62.100 -0.560 0.000 0.900 50 T CB -0.448 68.112 68.868 -0.514 0.000 1.098 50 T HN 0.164 nan 8.240 nan 0.000 0.543 51 F N 0.998 120.968 119.950 0.033 0.000 2.514 51 F HA 0.278 4.786 4.527 -0.032 0.000 0.281 51 F C 2.548 178.371 175.800 0.037 0.000 1.060 51 F CA -0.023 57.996 58.000 0.032 0.000 1.397 51 F CB -0.932 38.094 39.000 0.043 0.000 1.129 51 F HN 0.055 nan 8.300 nan 0.000 0.620 52 T N -0.104 114.559 114.554 0.181 0.000 2.674 52 T HA -0.164 4.164 4.350 -0.037 0.000 0.265 52 T C 0.970 175.700 174.700 0.050 0.000 1.039 52 T CA 1.262 63.400 62.100 0.064 0.000 1.150 52 T CB -0.438 68.344 68.868 -0.143 0.000 0.864 52 T HN -0.018 nan 8.240 nan 0.000 0.427 53 N N 1.849 120.554 118.700 0.008 0.000 2.426 53 N HA 0.131 4.848 4.740 -0.037 0.000 0.257 53 N C -1.764 173.760 175.510 0.023 0.000 1.002 53 N CA -2.115 50.940 53.050 0.008 0.000 0.942 53 N CB 1.990 40.469 38.487 -0.014 0.000 1.112 53 N HN 0.033 nan 8.380 nan 0.000 0.499 54 P HA -0.133 nan 4.420 nan 0.000 0.216 54 P C 0.014 177.322 177.300 0.013 0.000 1.150 54 P CA 1.405 64.525 63.100 0.032 0.000 0.837 54 P CB 0.384 32.105 31.700 0.036 0.000 0.786 55 E N 0.013 120.217 120.200 0.008 0.000 2.416 55 E HA 0.030 4.357 4.350 -0.037 0.000 0.189 55 E C 0.111 176.708 176.600 -0.006 0.000 1.091 55 E CA 0.171 56.571 56.400 0.000 0.000 0.889 55 E CB -0.132 29.569 29.700 0.001 0.000 1.015 55 E HN 0.510 nan 8.360 nan 0.000 0.479 56 E N -0.145 120.048 120.200 -0.012 0.000 4.230 56 E HA 0.111 4.439 4.350 -0.037 0.000 0.216 56 E C 0.588 177.159 176.600 -0.049 0.000 1.132 56 E CA -0.272 56.115 56.400 -0.023 0.000 1.404 56 E CB 1.115 30.803 29.700 -0.019 0.000 1.183 56 E HN 0.209 nan 8.360 nan 0.000 0.431 57 G N 1.391 110.166 108.800 -0.042 0.000 2.880 57 G HA2 -0.055 3.883 3.960 -0.037 0.000 0.209 57 G HA3 -0.055 3.883 3.960 -0.037 0.000 0.209 57 G C 0.214 175.072 174.900 -0.070 0.000 1.157 57 G CA 0.194 45.258 45.100 -0.060 0.000 0.779 57 G HN 0.326 nan 8.290 nan 0.000 0.539 58 D N -1.192 119.176 120.400 -0.053 0.000 2.671 58 D HA 0.326 4.944 4.640 -0.037 0.000 0.232 58 D C 0.476 176.756 176.300 -0.033 0.000 1.114 58 D CA -0.906 53.068 54.000 -0.044 0.000 0.858 58 D CB 1.114 41.896 40.800 -0.030 0.000 1.544 58 D HN -0.093 nan 8.370 nan 0.000 0.471 59 L N 0.573 121.782 121.223 -0.024 0.000 2.747 59 L HA 0.143 4.460 4.340 -0.037 0.000 0.248 59 L C 0.089 176.968 176.870 0.016 0.000 1.191 59 L CA -0.218 54.627 54.840 0.007 0.000 1.003 59 L CB -0.984 41.082 42.059 0.012 0.000 1.235 59 L HN 0.259 nan 8.230 nan 0.000 0.426 60 N N 2.650 121.340 118.700 -0.016 0.000 2.442 60 N HA 0.171 4.888 4.740 -0.037 0.000 0.265 60 N C -2.066 173.382 175.510 -0.104 0.000 1.138 60 N CA -0.908 52.109 53.050 -0.055 0.000 0.956 60 N CB 0.614 39.066 38.487 -0.057 0.000 1.067 60 N HN 0.074 nan 8.380 nan 0.000 0.474 61 P HA 0.208 nan 4.420 nan 0.000 0.272 61 P C -2.383 174.677 177.300 -0.400 0.000 1.223 61 P CA -0.822 61.910 63.100 -0.614 0.000 0.784 61 P CB 0.147 31.252 31.700 -0.992 0.000 0.923 62 P HA 0.330 nan 4.420 nan 0.000 0.276 62 P C -2.601 174.586 177.300 -0.189 0.000 1.261 62 P CA -1.945 61.039 63.100 -0.193 0.000 0.800 62 P CB -1.052 30.582 31.700 -0.109 0.000 1.066 63 P HA -0.066 nan 4.420 nan 0.000 0.263 63 P C 0.985 178.230 177.300 -0.092 0.000 1.175 63 P CA 0.520 63.565 63.100 -0.093 0.000 0.761 63 P CB 0.233 31.897 31.700 -0.059 0.000 0.794 64 E N 4.376 124.525 120.200 -0.085 0.000 2.114 64 E HA -0.285 4.042 4.350 -0.037 0.000 0.199 64 E C 1.767 178.347 176.600 -0.034 0.000 1.008 64 E CA 2.350 58.712 56.400 -0.063 0.000 0.810 64 E CB -0.828 28.844 29.700 -0.046 0.000 0.739 64 E HN 0.453 nan 8.360 nan 0.000 0.456 65 A N 0.875 123.678 122.820 -0.029 0.000 1.845 65 A HA -0.185 4.112 4.320 -0.037 0.000 0.215 65 A C 1.964 179.542 177.584 -0.011 0.000 1.195 65 A CA 1.974 54.002 52.037 -0.015 0.000 0.616 65 A CB -0.521 18.470 19.000 -0.015 0.000 0.832 65 A HN 0.150 nan 8.150 nan 0.000 0.443 66 K N 0.789 121.178 120.400 -0.019 0.000 2.574 66 K HA -0.024 4.274 4.320 -0.037 0.000 0.193 66 K C 0.285 176.883 176.600 -0.003 0.000 1.035 66 K CA 0.285 56.564 56.287 -0.013 0.000 0.982 66 K CB -0.309 32.180 32.500 -0.019 0.000 0.795 66 K HN 0.639 nan 8.250 nan 0.000 0.491 67 Q N 1.333 121.132 119.800 -0.003 0.000 2.281 67 Q HA 0.097 4.415 4.340 -0.037 0.000 0.267 67 Q C -0.458 175.567 176.000 0.040 0.000 1.053 67 Q CA -0.226 55.598 55.803 0.034 0.000 0.905 67 Q CB 0.944 29.702 28.738 0.032 0.000 1.195 67 Q HN -0.130 nan 8.270 nan 0.000 0.398 68 V N 5.954 125.888 119.914 0.033 0.000 2.740 68 V HA -0.044 4.054 4.120 -0.037 0.000 0.303 68 V C -1.405 174.676 176.094 -0.021 0.000 1.054 68 V CA -0.909 61.383 62.300 -0.012 0.000 1.106 68 V CB 0.803 32.593 31.823 -0.056 0.000 0.957 68 V HN 0.737 nan 8.190 nan 0.000 0.486 69 P HA -0.113 nan 4.420 nan 0.000 0.216 69 P C 0.540 177.738 177.300 -0.169 0.000 1.150 69 P CA 0.944 64.046 63.100 0.002 0.000 0.843 69 P CB 0.064 31.785 31.700 0.035 0.000 0.787 70 V N -0.257 119.325 119.914 -0.554 0.000 2.008 70 V HA 0.259 4.356 4.120 -0.037 0.000 0.262 70 V C 0.520 176.334 176.094 -0.465 0.000 1.580 70 V CA 0.309 61.875 62.300 -1.223 0.000 1.515 70 V CB -1.078 30.109 31.823 -1.059 0.000 1.474 70 V HN 0.060 nan 8.190 nan 0.000 0.504 71 S N 1.950 117.577 115.700 -0.122 0.000 2.625 71 S HA 0.813 5.261 4.470 -0.037 0.000 0.271 71 S C -1.982 172.648 174.600 0.050 0.000 1.161 71 S CA -0.517 57.641 58.200 -0.070 0.000 0.820 71 S CB 2.247 65.433 63.200 -0.022 0.000 1.137 71 S HN 0.463 nan 8.310 nan 0.000 0.470 72 Y N 1.469 121.514 120.300 -0.425 0.000 2.424 72 Y HA 0.583 5.111 4.550 -0.037 0.000 0.323 72 Y C -2.391 173.109 175.900 -0.666 0.000 1.174 72 Y CA -0.637 57.241 58.100 -0.369 0.000 1.060 72 Y CB 0.803 39.066 38.460 -0.327 0.000 1.314 72 Y HN 0.751 nan 8.280 nan 0.000 0.439 73 Y N 3.551 123.341 120.300 -0.851 0.000 2.524 73 Y HA 0.630 5.157 4.550 -0.038 0.000 0.344 73 Y C -0.740 174.729 175.900 -0.719 0.000 1.012 73 Y CA -1.061 56.678 58.100 -0.601 0.000 1.068 73 Y CB 2.155 40.428 38.460 -0.311 0.000 1.249 73 Y HN 0.563 nan 8.280 nan 0.000 0.468 74 D N -0.434 119.833 120.400 -0.222 0.000 2.219 74 D HA 0.041 4.658 4.640 -0.037 0.000 0.191 74 D C -0.296 176.031 176.300 0.045 0.000 1.272 74 D CA -0.158 53.787 54.000 -0.091 0.000 0.873 74 D CB 1.278 42.054 40.800 -0.041 0.000 1.730 74 D HN 0.368 nan 8.370 nan 0.000 0.519 75 S N 2.076 117.803 115.700 0.044 0.000 2.562 75 S HA -0.045 4.402 4.470 -0.037 0.000 0.221 75 S C 1.575 176.217 174.600 0.071 0.000 0.975 75 S CA 1.494 59.726 58.200 0.053 0.000 0.918 75 S CB 0.123 63.338 63.200 0.025 0.000 0.772 75 S HN 0.499 nan 8.310 nan 0.000 0.531 76 T N 0.099 114.714 114.554 0.101 0.000 3.043 76 T HA 0.091 4.419 4.350 -0.037 0.000 0.263 76 T C 0.195 174.984 174.700 0.149 0.000 1.094 76 T CA -0.130 62.033 62.100 0.104 0.000 1.127 76 T CB -0.382 68.549 68.868 0.105 0.000 0.905 76 T HN 0.514 nan 8.240 nan 0.000 0.490 77 Y N 2.353 122.702 120.300 0.081 0.000 2.632 77 Y HA 0.252 4.780 4.550 -0.037 0.000 0.329 77 Y C 0.714 176.650 175.900 0.060 0.000 1.174 77 Y CA -0.925 57.246 58.100 0.119 0.000 1.469 77 Y CB -0.262 38.316 38.460 0.196 0.000 1.242 77 Y HN 0.226 nan 8.280 nan 0.000 0.540 78 L N 4.308 125.210 121.223 -0.536 0.000 3.898 78 L HA -0.333 3.985 4.340 -0.037 0.000 0.407 78 L C 1.135 177.853 176.870 -0.253 0.000 1.207 78 L CA 0.954 55.473 54.840 -0.535 0.000 0.931 78 L CB -1.793 39.818 42.059 -0.748 0.000 2.014 78 L HN 0.799 nan 8.230 nan 0.000 0.858 79 S N -3.170 112.450 115.700 -0.132 0.000 2.503 79 S HA 0.095 4.543 4.470 -0.037 0.000 0.215 79 S C 0.815 175.385 174.600 -0.049 0.000 1.003 79 S CA 0.449 58.611 58.200 -0.063 0.000 0.910 79 S CB 0.441 63.632 63.200 -0.014 0.000 0.790 79 S HN 0.554 nan 8.310 nan 0.000 0.514 80 T N -0.767 113.747 114.554 -0.066 0.000 2.940 80 T HA 0.508 4.836 4.350 -0.037 0.000 0.288 80 T C -0.073 174.570 174.700 -0.096 0.000 1.033 80 T CA -0.597 61.477 62.100 -0.043 0.000 1.033 80 T CB 1.476 70.338 68.868 -0.011 0.000 1.079 80 T HN -0.178 nan 8.240 nan 0.000 0.496 81 D N 0.911 121.289 120.400 -0.037 0.000 2.144 81 D HA -0.102 4.516 4.640 -0.037 0.000 0.199 81 D C 1.830 178.085 176.300 -0.075 0.000 0.984 81 D CA 1.307 55.276 54.000 -0.051 0.000 0.834 81 D CB -0.306 40.599 40.800 0.175 0.000 0.955 81 D HN 0.696 nan 8.370 nan 0.000 0.465 82 N N 0.451 119.141 118.700 -0.017 0.000 2.104 82 N HA -0.143 4.575 4.740 -0.037 0.000 0.190 82 N C 1.579 177.065 175.510 -0.040 0.000 1.024 82 N CA 0.780 53.827 53.050 -0.005 0.000 0.853 82 N CB 0.005 38.499 38.487 0.012 0.000 1.008 82 N HN 0.312 nan 8.380 nan 0.000 0.424 83 E N 1.023 121.182 120.200 -0.069 0.000 2.106 83 E HA -0.111 4.217 4.350 -0.037 0.000 0.192 83 E C 1.722 178.245 176.600 -0.129 0.000 0.984 83 E CA 0.842 57.198 56.400 -0.072 0.000 0.806 83 E CB 0.120 29.768 29.700 -0.086 0.000 0.750 83 E HN 0.325 nan 8.360 nan 0.000 0.458 84 K N 0.714 120.943 120.400 -0.286 0.000 2.097 84 K HA -0.168 4.130 4.320 -0.037 0.000 0.205 84 K C 1.896 178.340 176.600 -0.261 0.000 1.050 84 K CA 1.464 57.488 56.287 -0.438 0.000 0.938 84 K CB -0.088 31.787 32.500 -1.043 0.000 0.718 84 K HN 0.035 nan 8.250 nan 0.000 0.442 85 D N 1.101 121.386 120.400 -0.190 0.000 2.117 85 D HA -0.182 4.436 4.640 -0.037 0.000 0.197 85 D C 1.728 178.029 176.300 0.002 0.000 0.987 85 D CA 1.151 55.148 54.000 -0.005 0.000 0.829 85 D CB -0.111 40.731 40.800 0.070 0.000 0.961 85 D HN 0.109 nan 8.370 nan 0.000 0.460 86 N N -1.348 117.353 118.700 0.002 0.000 2.120 86 N HA -0.228 4.490 4.740 -0.037 0.000 0.188 86 N C 1.871 177.398 175.510 0.029 0.000 1.024 86 N CA 0.841 53.897 53.050 0.010 0.000 0.852 86 N CB -0.215 38.279 38.487 0.011 0.000 1.003 86 N HN 0.310 nan 8.380 nan 0.000 0.424 87 Y N 1.471 121.733 120.300 -0.063 0.000 2.114 87 Y HA -0.221 4.306 4.550 -0.038 0.000 0.284 87 Y C 2.399 178.285 175.900 -0.024 0.000 1.143 87 Y CA 1.326 59.408 58.100 -0.029 0.000 1.135 87 Y CB -0.594 37.831 38.460 -0.059 0.000 0.980 87 Y HN 0.046 nan 8.280 nan 0.000 0.499 88 L N 1.129 122.441 121.223 0.147 0.000 2.012 88 L HA -0.235 4.083 4.340 -0.037 0.000 0.210 88 L C 2.115 178.944 176.870 -0.069 0.000 1.073 88 L CA 2.067 56.909 54.840 0.003 0.000 0.748 88 L CB -0.762 41.201 42.059 -0.159 0.000 0.891 88 L HN 0.178 nan 8.230 nan 0.000 0.431 89 K N -0.993 119.376 120.400 -0.053 0.000 2.217 89 K HA -0.011 4.287 4.320 -0.037 0.000 0.202 89 K C 1.964 178.522 176.600 -0.070 0.000 1.051 89 K CA 0.883 57.142 56.287 -0.047 0.000 0.952 89 K CB -0.503 31.979 32.500 -0.030 0.000 0.736 89 K HN 0.546 nan 8.250 nan 0.000 0.453 90 G N 0.610 109.344 108.800 -0.111 0.000 2.394 90 G HA2 -0.182 3.756 3.960 -0.037 0.000 0.214 90 G HA3 -0.182 3.756 3.960 -0.037 0.000 0.214 90 G C 1.529 176.356 174.900 -0.122 0.000 1.176 90 G CA 0.514 45.525 45.100 -0.148 0.000 0.786 90 G HN 0.068 nan 8.290 nan 0.000 0.533 91 V N 1.003 120.827 119.914 -0.149 0.000 2.295 91 V HA -0.193 3.904 4.120 -0.037 0.000 0.246 91 V C 3.145 179.312 176.094 0.122 0.000 1.049 91 V CA 2.371 64.658 62.300 -0.021 0.000 1.024 91 V CB -1.037 30.765 31.823 -0.036 0.000 0.648 91 V HN 0.366 nan 8.190 nan 0.000 0.447 92 T N -0.586 114.005 114.554 0.061 0.000 2.684 92 T HA -0.286 4.042 4.350 -0.037 0.000 0.267 92 T C 1.988 176.721 174.700 0.055 0.000 1.036 92 T CA 2.038 64.176 62.100 0.062 0.000 1.148 92 T CB -0.237 68.630 68.868 -0.001 0.000 0.863 92 T HN 0.425 nan 8.240 nan 0.000 0.436 93 K N 0.431 120.835 120.400 0.006 0.000 2.097 93 K HA 0.021 4.319 4.320 -0.037 0.000 0.206 93 K C 2.197 178.805 176.600 0.013 0.000 1.049 93 K CA 0.944 57.231 56.287 0.000 0.000 0.933 93 K CB -0.212 32.275 32.500 -0.022 0.000 0.717 93 K HN 0.305 nan 8.250 nan 0.000 0.442 94 L N -0.275 120.935 121.223 -0.022 0.000 2.141 94 L HA -0.133 4.184 4.340 -0.037 0.000 0.209 94 L C 2.127 178.930 176.870 -0.112 0.000 1.094 94 L CA 0.904 55.691 54.840 -0.090 0.000 0.763 94 L CB -0.371 41.585 42.059 -0.172 0.000 0.908 94 L HN 0.130 nan 8.230 nan 0.000 0.437 95 F N 0.593 120.493 119.950 -0.083 0.000 2.134 95 F HA -0.185 4.321 4.527 -0.036 0.000 0.299 95 F C 2.693 178.500 175.800 0.011 0.000 1.097 95 F CA 1.255 59.217 58.000 -0.064 0.000 1.264 95 F CB -0.143 38.799 39.000 -0.096 0.000 1.001 95 F HN 0.048 nan 8.300 nan 0.000 0.479 96 E N -0.063 120.236 120.200 0.166 0.000 2.077 96 E HA -0.234 4.094 4.350 -0.037 0.000 0.193 96 E C 2.257 178.934 176.600 0.128 0.000 0.989 96 E CA 0.989 57.476 56.400 0.145 0.000 0.800 96 E CB -0.537 29.190 29.700 0.045 0.000 0.746 96 E HN 0.379 nan 8.360 nan 0.000 0.452 97 R N 0.681 121.212 120.500 0.053 0.000 2.081 97 R HA -0.069 4.249 4.340 -0.037 0.000 0.235 97 R C 2.455 178.881 176.300 0.210 0.000 1.131 97 R CA 1.011 57.124 56.100 0.022 0.000 0.960 97 R CB -0.215 30.049 30.300 -0.060 0.000 0.856 97 R HN 0.113 nan 8.270 nan 0.000 0.436 98 I N -0.466 120.222 120.570 0.197 0.000 2.202 98 I HA -0.279 3.869 4.170 -0.037 0.000 0.242 98 I C 1.992 178.239 176.117 0.218 0.000 1.091 98 I CA 1.200 62.655 61.300 0.259 0.000 1.368 98 I CB -0.320 37.676 38.000 -0.006 0.000 1.058 98 I HN 0.247 nan 8.210 nan 0.000 0.410 99 Y N 1.608 121.969 120.300 0.101 0.000 2.352 99 Y HA -0.256 4.272 4.550 -0.037 0.000 0.292 99 Y C 2.789 178.743 175.900 0.091 0.000 1.136 99 Y CA 1.404 59.564 58.100 0.101 0.000 1.227 99 Y CB -0.174 38.380 38.460 0.156 0.000 0.991 99 Y HN 0.241 nan 8.280 nan 0.000 0.545 100 S N -0.960 114.832 115.700 0.153 0.000 2.500 100 S HA -0.076 4.371 4.470 -0.037 0.000 0.239 100 S C 0.943 175.567 174.600 0.041 0.000 0.989 100 S CA 0.530 58.754 58.200 0.040 0.000 0.951 100 S CB -1.273 61.787 63.200 -0.233 0.000 0.759 100 S HN 0.462 nan 8.310 nan 0.000 0.523 101 T N -1.373 113.192 114.554 0.018 0.000 2.943 101 T HA 0.477 4.805 4.350 -0.037 0.000 0.284 101 T C 0.079 174.691 174.700 -0.146 0.000 1.015 101 T CA -0.644 61.454 62.100 -0.004 0.000 1.042 101 T CB 1.338 70.155 68.868 -0.084 0.000 1.055 101 T HN -0.105 nan 8.240 nan 0.000 0.500 102 D N 0.254 120.592 120.400 -0.104 0.000 2.117 102 D HA -0.045 4.573 4.640 -0.037 0.000 0.198 102 D C 1.895 177.987 176.300 -0.347 0.000 0.982 102 D CA 0.659 54.562 54.000 -0.162 0.000 0.828 102 D CB -0.288 40.515 40.800 0.005 0.000 0.967 102 D HN 0.393 nan 8.370 nan 0.000 0.464 103 L N 0.768 121.538 121.223 -0.756 0.000 2.046 103 L HA 0.013 4.330 4.340 -0.037 0.000 0.208 103 L C 2.194 178.761 176.870 -0.505 0.000 1.077 103 L CA 1.939 56.239 54.840 -0.900 0.000 0.747 103 L CB -0.886 40.050 42.059 -1.871 0.000 0.896 103 L HN 0.083 nan 8.230 nan 0.000 0.432 104 G N -1.080 107.541 108.800 -0.297 0.000 2.422 104 G HA2 -0.304 3.634 3.960 -0.037 0.000 0.218 104 G HA3 -0.304 3.634 3.960 -0.037 0.000 0.218 104 G C 1.788 176.633 174.900 -0.090 0.000 1.146 104 G CA 0.744 45.865 45.100 0.034 0.000 0.769 104 G HN 0.419 nan 8.290 nan 0.000 0.547 105 R N -0.261 120.096 120.500 -0.239 0.000 2.081 105 R HA 0.043 4.360 4.340 -0.037 0.000 0.235 105 R C 2.534 178.758 176.300 -0.127 0.000 1.131 105 R CA 1.378 57.279 56.100 -0.332 0.000 0.960 105 R CB -0.275 29.707 30.300 -0.530 0.000 0.856 105 R HN 0.363 nan 8.270 nan 0.000 0.436 106 M N 0.238 119.766 119.600 -0.119 0.000 2.175 106 M HA -0.125 4.333 4.480 -0.037 0.000 0.264 106 M C 2.206 178.474 176.300 -0.052 0.000 1.063 106 M CA 0.988 56.285 55.300 -0.006 0.000 1.119 106 M CB -0.240 32.415 32.600 0.092 0.000 1.377 106 M HN 0.224 nan 8.290 nan 0.000 0.415 107 L N 0.940 121.935 121.223 -0.380 0.000 2.027 107 L HA -0.105 4.213 4.340 -0.037 0.000 0.206 107 L C 2.075 178.803 176.870 -0.238 0.000 1.074 107 L CA 1.760 56.157 54.840 -0.739 0.000 0.745 107 L CB -0.607 40.980 42.059 -0.786 0.000 0.898 107 L HN 0.215 nan 8.230 nan 0.000 0.433 108 L N -1.047 120.123 121.223 -0.089 0.000 2.083 108 L HA -0.215 4.102 4.340 -0.037 0.000 0.209 108 L C 2.333 179.227 176.870 0.041 0.000 1.083 108 L CA 1.710 56.562 54.840 0.020 0.000 0.752 108 L CB -1.024 41.113 42.059 0.129 0.000 0.899 108 L HN 0.298 nan 8.230 nan 0.000 0.433 109 T N -1.228 113.364 114.554 0.064 0.000 2.777 109 T HA -0.137 4.191 4.350 -0.037 0.000 0.266 109 T C 2.164 176.934 174.700 0.116 0.000 1.040 109 T CA 1.548 63.707 62.100 0.098 0.000 1.141 109 T CB -0.037 68.890 68.868 0.098 0.000 0.868 109 T HN 0.256 nan 8.240 nan 0.000 0.444 110 S N 1.073 116.845 115.700 0.121 0.000 2.368 110 S HA 0.009 4.456 4.470 -0.037 0.000 0.225 110 S C 2.024 176.796 174.600 0.286 0.000 1.030 110 S CA 0.845 59.169 58.200 0.206 0.000 0.999 110 S CB -0.385 62.928 63.200 0.187 0.000 0.844 110 S HN 0.410 nan 8.310 nan 0.000 0.459 111 I N 1.008 121.679 120.570 0.169 0.000 2.226 111 I HA -0.140 4.008 4.170 -0.037 0.000 0.245 111 I C 2.133 178.329 176.117 0.131 0.000 1.100 111 I CA 0.921 62.320 61.300 0.165 0.000 1.374 111 I CB -0.416 37.638 38.000 0.089 0.000 1.057 111 I HN 0.152 nan 8.210 nan 0.000 0.413 112 V N 0.902 120.880 119.914 0.107 0.000 2.407 112 V HA -0.254 3.844 4.120 -0.037 0.000 0.248 112 V C 2.304 178.450 176.094 0.086 0.000 1.055 112 V CA 1.835 64.198 62.300 0.105 0.000 1.049 112 V CB -0.747 31.154 31.823 0.130 0.000 0.662 112 V HN 0.405 nan 8.190 nan 0.000 0.455 113 R N 0.355 120.909 120.500 0.091 0.000 2.299 113 R HA 0.106 4.424 4.340 -0.037 0.000 0.197 113 R C 1.737 178.007 176.300 -0.050 0.000 0.971 113 R CA 0.613 56.735 56.100 0.037 0.000 1.030 113 R CB -0.255 30.087 30.300 0.070 0.000 0.932 113 R HN 0.498 nan 8.270 nan 0.000 0.477 114 G N 1.461 110.223 108.800 -0.063 0.000 3.471 114 G HA2 0.115 4.053 3.960 -0.037 0.000 0.254 114 G HA3 0.115 4.053 3.960 -0.037 0.000 0.254 114 G C -0.056 174.729 174.900 -0.191 0.000 1.199 114 G CA -0.414 44.449 45.100 -0.396 0.000 1.683 114 G HN 0.047 nan 8.290 nan 0.000 0.625 115 I N 1.329 121.869 120.570 -0.051 0.000 2.741 115 I HA 0.069 4.217 4.170 -0.037 0.000 0.288 115 I C -1.780 174.485 176.117 0.246 0.000 1.192 115 I CA -1.328 60.046 61.300 0.123 0.000 1.426 115 I CB 0.642 38.727 38.000 0.140 0.000 1.367 115 I HN 0.063 nan 8.210 nan 0.000 0.563 116 P HA -0.058 nan 4.420 nan 0.000 0.266 116 P C -0.389 177.123 177.300 0.353 0.000 1.195 116 P CA -0.121 63.127 63.100 0.247 0.000 0.768 116 P CB 0.297 32.118 31.700 0.202 0.000 0.838 117 F N 3.053 122.984 119.950 -0.031 0.000 2.506 117 F HA 0.155 4.667 4.527 -0.026 0.000 0.351 117 F C -0.099 175.626 175.800 -0.126 0.000 1.136 117 F CA -0.289 57.425 58.000 -0.476 0.000 1.298 117 F CB 0.239 38.732 39.000 -0.846 0.000 1.145 117 F HN 0.336 nan 8.300 nan 0.000 0.593 118 W N 5.155 125.609 121.300 -1.409 0.000 1.518 118 W HA 0.395 5.052 4.660 -0.005 0.000 0.426 118 W C 0.733 176.591 176.519 -1.101 0.000 0.675 118 W CA -0.928 55.896 57.345 -0.868 0.000 1.936 118 W CB 0.460 29.660 29.460 -0.434 0.000 1.749 118 W HN 0.665 nan 8.180 nan 0.000 0.247 119 G N 0.027 108.458 108.800 -0.614 0.000 4.098 119 G HA2 0.294 4.232 3.960 -0.037 0.000 0.300 119 G HA3 0.294 4.232 3.960 -0.037 0.000 0.300 119 G C 1.023 175.901 174.900 -0.036 0.000 1.187 119 G CA -0.188 44.791 45.100 -0.203 0.000 0.964 119 G HN 0.433 nan 8.290 nan 0.000 0.559 120 G N -0.120 108.581 108.800 -0.165 0.000 3.233 120 G HA2 0.296 4.234 3.960 -0.037 0.000 0.227 120 G HA3 0.296 4.234 3.960 -0.037 0.000 0.227 120 G C 0.540 175.431 174.900 -0.015 0.000 1.175 120 G CA 0.209 45.206 45.100 -0.171 0.000 0.781 120 G HN 0.473 nan 8.290 nan 0.000 0.542 121 S N -0.485 115.226 115.700 0.018 0.000 2.549 121 S HA 0.406 4.854 4.470 -0.037 0.000 0.297 121 S C 1.715 176.362 174.600 0.078 0.000 1.115 121 S CA 0.185 58.413 58.200 0.047 0.000 1.059 121 S CB 1.346 64.569 63.200 0.038 0.000 1.046 121 S HN 0.244 nan 8.310 nan 0.000 0.506 122 T N 1.777 116.374 114.554 0.071 0.000 3.085 122 T HA 0.230 4.557 4.350 -0.037 0.000 0.263 122 T C 0.625 175.361 174.700 0.061 0.000 1.127 122 T CA 0.507 62.649 62.100 0.070 0.000 1.103 122 T CB -0.568 68.332 68.868 0.054 0.000 0.921 122 T HN 0.554 nan 8.240 nan 0.000 0.510 123 I N 3.957 124.561 120.570 0.057 0.000 2.291 123 I HA 0.190 4.337 4.170 -0.037 0.000 0.290 123 I C 1.179 177.334 176.117 0.063 0.000 1.050 123 I CA -0.780 60.552 61.300 0.053 0.000 1.245 123 I CB 1.225 39.253 38.000 0.045 0.000 1.405 123 I HN 0.094 nan 8.210 nan 0.000 0.478 124 D N 3.435 123.875 120.400 0.067 0.000 2.203 124 D HA -0.257 4.361 4.640 -0.037 0.000 0.199 124 D C 1.533 177.880 176.300 0.079 0.000 0.997 124 D CA 2.062 56.109 54.000 0.079 0.000 0.863 124 D CB -0.454 40.388 40.800 0.069 0.000 0.928 124 D HN 0.584 nan 8.370 nan 0.000 0.458 125 T N -3.024 111.569 114.554 0.065 0.000 3.219 125 T HA 0.114 4.441 4.350 -0.037 0.000 0.249 125 T C 0.381 175.121 174.700 0.066 0.000 1.099 125 T CA -0.487 61.651 62.100 0.064 0.000 0.988 125 T CB -0.202 68.696 68.868 0.050 0.000 0.999 125 T HN 0.258 nan 8.240 nan 0.000 0.550 126 E N 0.975 121.216 120.200 0.069 0.000 2.165 126 E HA 0.457 4.784 4.350 -0.037 0.000 0.266 126 E C -1.012 175.634 176.600 0.076 0.000 0.889 126 E CA -0.785 55.658 56.400 0.071 0.000 0.756 126 E CB 1.145 30.881 29.700 0.060 0.000 1.131 126 E HN 0.342 nan 8.360 nan 0.000 0.411 127 L N 4.662 125.944 121.223 0.100 0.000 2.290 127 L HA 0.424 4.742 4.340 -0.037 0.000 0.284 127 L C -0.077 176.933 176.870 0.234 0.000 1.078 127 L CA -0.125 54.787 54.840 0.121 0.000 0.815 127 L CB 0.958 43.097 42.059 0.133 0.000 1.162 127 L HN 0.467 nan 8.230 nan 0.000 0.435 128 K N 2.831 123.318 120.400 0.145 0.000 2.501 128 K HA 0.376 4.674 4.320 -0.037 0.000 0.252 128 K C -1.369 175.029 176.600 -0.337 0.000 0.934 128 K CA -0.634 55.653 56.287 0.000 0.000 0.797 128 K CB 2.772 35.244 32.500 -0.048 0.000 1.270 128 K HN 0.285 nan 8.250 nan 0.000 0.431 129 V N 5.628 124.981 119.914 -0.934 0.000 2.715 129 V HA 0.263 4.360 4.120 -0.037 0.000 0.299 129 V C -0.045 175.700 176.094 -0.582 0.000 1.054 129 V CA -0.201 61.342 62.300 -1.262 0.000 1.077 129 V CB 0.583 31.400 31.823 -1.676 0.000 0.972 129 V HN 0.657 nan 8.190 nan 0.000 0.484 130 I N 6.757 127.069 120.570 -0.431 0.000 2.352 130 I HA 0.215 4.363 4.170 -0.037 0.000 0.290 130 I C 1.424 177.435 176.117 -0.177 0.000 1.036 130 I CA -0.271 60.876 61.300 -0.255 0.000 1.336 130 I CB 1.273 39.136 38.000 -0.228 0.000 1.407 130 I HN 0.855 nan 8.210 nan 0.000 0.497 131 D N 3.693 124.019 120.400 -0.123 0.000 2.158 131 D HA -0.247 4.371 4.640 -0.037 0.000 0.197 131 D C 1.470 177.715 176.300 -0.091 0.000 0.995 131 D CA 2.066 55.997 54.000 -0.114 0.000 0.846 131 D CB -0.494 40.247 40.800 -0.098 0.000 0.941 131 D HN 0.623 nan 8.370 nan 0.000 0.456 132 T N -2.541 111.985 114.554 -0.046 0.000 3.227 132 T HA 0.026 4.353 4.350 -0.037 0.000 0.257 132 T C 0.949 175.718 174.700 0.114 0.000 1.162 132 T CA 0.230 62.315 62.100 -0.025 0.000 1.051 132 T CB -0.841 68.043 68.868 0.027 0.000 0.953 132 T HN 0.273 nan 8.240 nan 0.000 0.535 133 N N -0.111 118.623 118.700 0.056 0.000 2.238 133 N HA 0.292 5.010 4.740 -0.037 0.000 0.222 133 N C -0.663 174.876 175.510 0.049 0.000 1.133 133 N CA -0.517 52.588 53.050 0.091 0.000 0.854 133 N CB 0.359 38.882 38.487 0.060 0.000 1.041 133 N HN 0.368 nan 8.380 nan 0.000 0.510 134 C N 0.417 119.724 119.300 0.011 0.000 3.044 134 C HA 0.662 5.099 4.460 -0.037 0.000 0.315 134 C C -0.238 174.722 174.990 -0.050 0.000 1.320 134 C CA -1.262 57.741 59.018 -0.026 0.000 1.582 134 C CB 1.055 28.756 27.740 -0.064 0.000 2.039 134 C HN 0.212 nan 8.230 nan 0.000 0.466 135 I N -0.253 120.252 120.570 -0.108 0.000 2.892 135 I HA 0.585 4.733 4.170 -0.037 0.000 0.306 135 I C -1.042 174.988 176.117 -0.144 0.000 1.078 135 I CA -0.492 60.711 61.300 -0.162 0.000 1.032 135 I CB 1.514 39.319 38.000 -0.326 0.000 1.229 135 I HN 0.475 nan 8.210 nan 0.000 0.435 136 N N 3.164 121.782 118.700 -0.137 0.000 2.422 136 N HA 0.435 5.153 4.740 -0.037 0.000 0.266 136 N C -1.006 174.540 175.510 0.060 0.000 1.007 136 N CA -0.296 52.719 53.050 -0.058 0.000 0.941 136 N CB 2.389 40.758 38.487 -0.197 0.000 1.115 136 N HN 0.388 nan 8.380 nan 0.000 0.492 137 V N 3.807 123.783 119.914 0.104 0.000 2.417 137 V HA 0.392 4.490 4.120 -0.037 0.000 0.291 137 V C 0.696 176.847 176.094 0.094 0.000 1.024 137 V CA -0.816 61.534 62.300 0.084 0.000 0.861 137 V CB 1.632 33.471 31.823 0.027 0.000 0.985 137 V HN 0.502 nan 8.190 nan 0.000 0.436 138 I N 5.332 125.902 120.570 -0.001 0.000 2.517 138 I HA 0.106 4.254 4.170 -0.037 0.000 0.285 138 I C 0.543 176.614 176.117 -0.076 0.000 1.106 138 I CA -0.117 61.063 61.300 -0.199 0.000 1.402 138 I CB 0.544 38.407 38.000 -0.229 0.000 1.399 138 I HN 0.597 nan 8.210 nan 0.000 0.535 139 Q N 8.084 127.837 119.800 -0.077 0.000 2.382 139 Q HA 0.182 4.499 4.340 -0.037 0.000 0.229 139 Q C -1.514 174.461 176.000 -0.042 0.000 1.006 139 Q CA -1.822 53.960 55.803 -0.036 0.000 0.916 139 Q CB 0.068 28.793 28.738 -0.023 0.000 1.235 139 Q HN 0.343 nan 8.270 nan 0.000 0.512 140 P HA -0.208 nan 4.420 nan 0.000 0.217 140 P C 0.488 177.771 177.300 -0.028 0.000 1.148 140 P CA 1.715 64.799 63.100 -0.027 0.000 0.834 140 P CB 0.183 31.869 31.700 -0.022 0.000 0.783 141 D N -2.410 117.971 120.400 -0.031 0.000 2.317 141 D HA 0.015 4.632 4.640 -0.037 0.000 0.211 141 D C 1.599 177.871 176.300 -0.046 0.000 0.966 141 D CA 1.421 55.402 54.000 -0.032 0.000 0.876 141 D CB -0.693 40.091 40.800 -0.027 0.000 0.927 141 D HN 0.288 nan 8.370 nan 0.000 0.519 142 G N -0.584 108.174 108.800 -0.070 0.000 2.796 142 G HA2 -0.209 3.729 3.960 -0.037 0.000 0.198 142 G HA3 -0.209 3.729 3.960 -0.037 0.000 0.198 142 G C 0.394 175.181 174.900 -0.187 0.000 1.062 142 G CA 0.173 45.207 45.100 -0.110 0.000 0.752 142 G HN 0.535 nan 8.290 nan 0.000 0.487 143 S N -0.101 115.520 115.700 -0.131 0.000 2.596 143 S HA 0.579 5.027 4.470 -0.037 0.000 0.260 143 S C 0.008 174.503 174.600 -0.174 0.000 1.336 143 S CA -0.291 57.832 58.200 -0.129 0.000 0.993 143 S CB 0.173 63.355 63.200 -0.029 0.000 0.923 143 S HN 0.312 nan 8.310 nan 0.000 0.567 144 Y N 1.619 121.910 120.300 -0.015 0.000 2.320 144 Y HA 0.542 5.063 4.550 -0.048 0.000 0.324 144 Y C 0.901 176.788 175.900 -0.022 0.000 1.190 144 Y CA -0.279 57.808 58.100 -0.022 0.000 1.215 144 Y CB 0.815 39.254 38.460 -0.035 0.000 1.221 144 Y HN 0.453 nan 8.280 nan 0.000 0.486 145 R N 1.900 122.497 120.500 0.162 0.000 2.574 145 R HA 0.325 4.642 4.340 -0.037 0.000 0.288 145 R C -1.237 175.097 176.300 0.056 0.000 1.004 145 R CA -0.510 55.639 56.100 0.081 0.000 0.895 145 R CB 1.949 32.281 30.300 0.055 0.000 1.191 145 R HN 0.708 nan 8.270 nan 0.000 0.444 146 S N 2.421 118.134 115.700 0.021 0.000 2.510 146 S HA 0.103 4.551 4.470 -0.037 0.000 0.279 146 S C -0.366 174.238 174.600 0.006 0.000 1.284 146 S CA -0.027 58.166 58.200 -0.012 0.000 1.059 146 S CB 0.365 63.541 63.200 -0.041 0.000 0.901 146 S HN 0.583 nan 8.310 nan 0.000 0.491 147 E N 3.453 123.652 120.200 -0.002 0.000 2.266 147 E HA 0.298 4.625 4.350 -0.037 0.000 0.268 147 E C -0.932 175.693 176.600 0.041 0.000 0.879 147 E CA -0.671 55.755 56.400 0.044 0.000 0.762 147 E CB 1.180 30.928 29.700 0.080 0.000 1.199 147 E HN 0.670 nan 8.360 nan 0.000 0.422 148 E N 3.168 123.428 120.200 0.101 0.000 2.343 148 E HA 0.442 4.770 4.350 -0.037 0.000 0.269 148 E C -0.408 176.286 176.600 0.158 0.000 1.047 148 E CA -0.373 56.098 56.400 0.119 0.000 0.874 148 E CB 1.171 30.983 29.700 0.187 0.000 1.033 148 E HN 0.384 nan 8.360 nan 0.000 0.409 149 L N -0.489 120.816 121.223 0.136 0.000 2.622 149 L HA 0.512 4.830 4.340 -0.037 0.000 0.258 149 L C -0.610 176.337 176.870 0.127 0.000 0.996 149 L CA -1.023 53.923 54.840 0.176 0.000 0.858 149 L CB 1.660 43.815 42.059 0.159 0.000 1.449 149 L HN 0.221 nan 8.230 nan 0.000 0.411 150 N N 0.788 119.566 118.700 0.130 0.000 2.407 150 N HA 0.333 5.051 4.740 -0.037 0.000 0.182 150 N C -0.512 175.034 175.510 0.060 0.000 1.079 150 N CA 0.404 53.513 53.050 0.098 0.000 0.882 150 N CB 1.069 39.616 38.487 0.099 0.000 1.106 150 N HN 0.562 nan 8.380 nan 0.000 0.461 151 L N 0.431 121.689 121.223 0.058 0.000 2.482 151 L HA 0.559 4.877 4.340 -0.037 0.000 0.263 151 L C -1.733 175.142 176.870 0.008 0.000 0.957 151 L CA -0.703 54.148 54.840 0.018 0.000 0.836 151 L CB 2.366 44.474 42.059 0.081 0.000 1.324 151 L HN -0.287 nan 8.230 nan 0.000 0.406 152 V N 5.786 125.626 119.914 -0.122 0.000 2.531 152 V HA 0.530 4.628 4.120 -0.037 0.000 0.301 152 V C -0.560 175.589 176.094 0.092 0.000 1.034 152 V CA -0.534 61.729 62.300 -0.061 0.000 0.865 152 V CB 1.874 33.471 31.823 -0.376 0.000 0.995 152 V HN 0.502 nan 8.190 nan 0.000 0.424 153 I N 6.060 126.759 120.570 0.216 0.000 2.321 153 I HA 0.517 4.665 4.170 -0.037 0.000 0.291 153 I C -0.137 176.206 176.117 0.376 0.000 0.998 153 I CA -0.125 61.353 61.300 0.298 0.000 1.227 153 I CB 1.254 39.455 38.000 0.336 0.000 1.368 153 I HN 0.526 nan 8.210 nan 0.000 0.466 154 I N 3.712 124.518 120.570 0.393 0.000 2.828 154 I HA 0.653 4.801 4.170 -0.037 0.000 0.302 154 I C 0.616 176.947 176.117 0.358 0.000 1.101 154 I CA -0.542 60.979 61.300 0.368 0.000 1.031 154 I CB 2.296 40.516 38.000 0.367 0.000 1.231 154 I HN 0.627 nan 8.210 nan 0.000 0.427 155 G N 5.082 113.973 108.800 0.153 0.000 2.636 155 G HA2 0.316 4.254 3.960 -0.037 0.000 0.246 155 G HA3 0.316 4.254 3.960 -0.037 0.000 0.246 155 G C -2.642 172.376 174.900 0.197 0.000 1.216 155 G CA -0.745 44.427 45.100 0.119 0.000 0.854 155 G HN 0.440 nan 8.290 nan 0.000 0.572 156 P HA 0.138 nan 4.420 nan 0.000 0.274 156 P C 0.354 177.721 177.300 0.112 0.000 1.256 156 P CA -0.283 62.950 63.100 0.221 0.000 0.795 156 P CB 1.624 33.486 31.700 0.270 0.000 1.038 157 S N 0.015 115.757 115.700 0.070 0.000 2.206 157 S HA 0.332 4.780 4.470 -0.037 0.000 0.233 157 S C 1.896 176.509 174.600 0.022 0.000 1.255 157 S CA 0.391 58.601 58.200 0.017 0.000 1.010 157 S CB -0.709 62.498 63.200 0.011 0.000 0.970 157 S HN 0.477 nan 8.310 nan 0.000 0.437 158 A N 0.904 123.749 122.820 0.041 0.000 1.859 158 A HA -0.092 4.206 4.320 -0.037 0.000 0.217 158 A C 1.057 178.632 177.584 -0.014 0.000 1.198 158 A CA 1.951 54.059 52.037 0.119 0.000 0.629 158 A CB -1.028 18.106 19.000 0.224 0.000 0.830 158 A HN 0.728 nan 8.150 nan 0.000 0.446 159 D N -0.070 120.239 120.400 -0.151 0.000 2.383 159 D HA 0.264 4.881 4.640 -0.037 0.000 0.245 159 D C 1.034 177.130 176.300 -0.339 0.000 1.263 159 D CA -0.144 53.525 54.000 -0.552 0.000 0.936 159 D CB -0.098 40.498 40.800 -0.339 0.000 1.053 159 D HN 0.368 nan 8.370 nan 0.000 0.507 160 I N 3.517 123.851 120.570 -0.393 0.000 2.315 160 I HA -0.271 3.877 4.170 -0.037 0.000 0.251 160 I C 1.941 177.863 176.117 -0.325 0.000 1.125 160 I CA 0.979 62.097 61.300 -0.304 0.000 1.392 160 I CB -0.158 37.537 38.000 -0.509 0.000 1.065 160 I HN 0.570 nan 8.210 nan 0.000 0.424 161 I N -1.718 118.593 120.570 -0.431 0.000 3.861 161 I HA 0.084 4.232 4.170 -0.037 0.000 0.329 161 I C 1.053 176.815 176.117 -0.593 0.000 1.321 161 I CA -0.026 60.906 61.300 -0.614 0.000 1.126 161 I CB -0.191 37.517 38.000 -0.488 0.000 1.018 161 I HN 0.145 nan 8.210 nan 0.000 0.407 162 Q N 2.465 122.084 119.800 -0.302 0.000 2.566 162 Q HA 0.240 4.558 4.340 -0.037 0.000 0.221 162 Q C -1.213 174.856 176.000 0.116 0.000 1.195 162 Q CA -0.649 55.075 55.803 -0.132 0.000 0.967 162 Q CB 0.309 29.009 28.738 -0.062 0.000 1.337 162 Q HN 0.270 nan 8.270 nan 0.000 0.553 163 F N 2.533 122.567 119.950 0.141 0.000 2.382 163 F HA 0.382 4.887 4.527 -0.037 0.000 0.331 163 F C 0.684 176.583 175.800 0.166 0.000 1.121 163 F CA -0.799 57.321 58.000 0.199 0.000 1.183 163 F CB 0.780 39.957 39.000 0.296 0.000 1.207 163 F HN 0.537 nan 8.300 nan 0.000 0.555 164 E N -0.317 120.119 120.200 0.394 0.000 2.417 164 E HA 0.381 4.709 4.350 -0.037 0.000 0.280 164 E C -2.158 174.568 176.600 0.209 0.000 1.112 164 E CA -1.032 55.517 56.400 0.249 0.000 0.863 164 E CB 1.385 31.180 29.700 0.158 0.000 1.346 164 E HN 0.557 nan 8.360 nan 0.000 0.443 165 C N 2.326 121.709 119.300 0.139 0.000 2.321 165 C HA 0.616 5.054 4.460 -0.037 0.000 0.323 165 C C -0.695 174.342 174.990 0.079 0.000 1.191 165 C CA -0.189 58.904 59.018 0.126 0.000 1.455 165 C CB -0.579 27.242 27.740 0.136 0.000 2.083 165 C HN 0.653 nan 8.230 nan 0.000 0.442 166 K N 3.858 124.316 120.400 0.096 0.000 2.395 166 K HA 0.932 5.230 4.320 -0.037 0.000 0.245 166 K C -0.836 175.794 176.600 0.051 0.000 1.017 166 K CA -0.282 56.026 56.287 0.035 0.000 0.852 166 K CB 1.938 34.423 32.500 -0.026 0.000 1.311 166 K HN 0.669 nan 8.250 nan 0.000 0.452 167 S N -0.349 115.324 115.700 -0.045 0.000 2.643 167 S HA 0.569 5.017 4.470 -0.037 0.000 0.270 167 S C -1.126 173.356 174.600 -0.197 0.000 1.166 167 S CA -0.993 57.190 58.200 -0.030 0.000 0.815 167 S CB 0.324 63.608 63.200 0.140 0.000 1.139 167 S HN 0.414 nan 8.310 nan 0.000 0.472 168 F N 1.302 121.321 119.950 0.116 0.000 2.394 168 F HA 0.661 5.174 4.527 -0.024 0.000 0.340 168 F C 1.285 177.144 175.800 0.098 0.000 1.105 168 F CA 0.211 58.254 58.000 0.072 0.000 1.124 168 F CB 1.151 40.183 39.000 0.053 0.000 1.145 168 F HN 0.944 nan 8.300 nan 0.000 0.505 169 G N 0.724 109.679 108.800 0.257 0.000 2.476 169 G HA2 0.250 4.188 3.960 -0.037 0.000 0.286 169 G HA3 0.250 4.188 3.960 -0.037 0.000 0.286 169 G C -0.111 174.921 174.900 0.221 0.000 1.177 169 G CA -0.073 45.146 45.100 0.198 0.000 0.870 169 G HN 0.745 nan 8.290 nan 0.000 0.528 170 H N -0.138 118.990 119.070 0.097 0.000 2.312 170 H HA 0.233 4.764 4.556 -0.041 0.000 0.327 170 H C 1.431 176.788 175.328 0.049 0.000 1.111 170 H CA 1.896 57.988 56.048 0.072 0.000 1.578 170 H CB 0.420 30.227 29.762 0.074 0.000 1.494 170 H HN 0.610 nan 8.280 nan 0.000 0.583 171 E N -1.582 118.539 120.200 -0.132 0.000 3.421 171 E HA 0.111 4.438 4.350 -0.037 0.000 0.218 171 E C 0.586 177.167 176.600 -0.033 0.000 1.197 171 E CA 0.459 56.752 56.400 -0.179 0.000 0.900 171 E CB 0.038 29.537 29.700 -0.334 0.000 3.249 171 E HN 0.132 nan 8.360 nan 0.000 0.567 172 V N 2.187 122.098 119.914 -0.005 0.000 3.633 172 V HA 0.389 4.487 4.120 -0.037 0.000 0.283 172 V C -0.177 175.935 176.094 0.030 0.000 1.305 172 V CA 0.092 62.401 62.300 0.015 0.000 1.153 172 V CB -0.109 31.721 31.823 0.013 0.000 0.950 172 V HN 0.161 nan 8.190 nan 0.000 0.432 173 L N 1.505 122.763 121.223 0.058 0.000 2.272 173 L HA 0.469 4.786 4.340 -0.037 0.000 0.289 173 L C -0.229 176.665 176.870 0.039 0.000 1.032 173 L CA -0.302 54.548 54.840 0.018 0.000 0.810 173 L CB 1.245 43.302 42.059 -0.003 0.000 1.205 173 L HN 0.163 nan 8.230 nan 0.000 0.422 174 N N 3.863 122.577 118.700 0.024 0.000 2.663 174 N HA 0.191 4.909 4.740 -0.037 0.000 0.250 174 N C 1.180 176.735 175.510 0.075 0.000 1.129 174 N CA -0.223 52.868 53.050 0.068 0.000 0.995 174 N CB 0.638 39.176 38.487 0.085 0.000 1.324 174 N HN 0.569 nan 8.380 nan 0.000 0.512 175 L N 0.122 121.402 121.223 0.095 0.000 2.089 175 L HA -0.246 4.072 4.340 -0.037 0.000 0.213 175 L C 2.199 179.181 176.870 0.187 0.000 1.079 175 L CA 1.402 56.326 54.840 0.141 0.000 0.758 175 L CB -0.786 41.388 42.059 0.192 0.000 0.891 175 L HN 0.609 nan 8.230 nan 0.000 0.433 176 T N -3.575 111.081 114.554 0.171 0.000 3.113 176 T HA -0.018 4.310 4.350 -0.037 0.000 0.256 176 T C 1.503 176.325 174.700 0.202 0.000 1.131 176 T CA 0.292 62.502 62.100 0.184 0.000 1.074 176 T CB -0.028 68.931 68.868 0.153 0.000 0.944 176 T HN 0.366 nan 8.240 nan 0.000 0.516 177 R N 0.998 121.635 120.500 0.228 0.000 2.572 177 R HA 0.260 4.577 4.340 -0.037 0.000 0.370 177 R C 0.783 177.349 176.300 0.444 0.000 1.005 177 R CA 0.025 56.340 56.100 0.359 0.000 1.146 177 R CB 0.285 30.774 30.300 0.315 0.000 1.390 177 R HN 0.384 nan 8.270 nan 0.000 0.553 178 N N -0.392 118.474 118.700 0.277 0.000 2.200 178 N HA 0.084 4.802 4.740 -0.037 0.000 0.224 178 N C 0.943 176.599 175.510 0.244 0.000 1.179 178 N CA 0.572 53.725 53.050 0.172 0.000 0.877 178 N CB 1.198 39.623 38.487 -0.104 0.000 1.072 178 N HN 0.186 nan 8.380 nan 0.000 0.519 179 G N 0.308 109.342 108.800 0.390 0.000 2.253 179 G HA2 -0.385 3.553 3.960 -0.037 0.000 0.251 179 G HA3 -0.385 3.553 3.960 -0.037 0.000 0.251 179 G C 0.536 175.643 174.900 0.345 0.000 0.998 179 G CA 0.502 45.861 45.100 0.431 0.000 0.621 179 G HN 0.289 nan 8.290 nan 0.000 0.524 180 Y N 0.962 121.320 120.300 0.097 0.000 2.133 180 Y HA 0.350 4.877 4.550 -0.039 0.000 0.287 180 Y C 2.274 178.286 175.900 0.188 0.000 1.134 180 Y CA 1.791 59.974 58.100 0.137 0.000 1.133 180 Y CB -0.777 37.785 38.460 0.171 0.000 0.987 180 Y HN 1.480 nan 8.280 nan 0.000 0.502 181 G N -0.533 108.483 108.800 0.360 0.000 2.746 181 G HA2 0.159 4.097 3.960 -0.037 0.000 0.685 181 G HA3 0.159 4.097 3.960 -0.037 0.000 0.685 181 G C -0.587 174.456 174.900 0.239 0.000 1.350 181 G CA -0.373 44.879 45.100 0.253 0.000 0.837 181 G HN 0.862 nan 8.290 nan 0.000 0.564 182 S N -1.511 114.310 115.700 0.201 0.000 2.565 182 S HA 0.777 5.224 4.470 -0.037 0.000 0.269 182 S C -0.264 174.448 174.600 0.187 0.000 1.153 182 S CA 0.128 58.449 58.200 0.201 0.000 0.835 182 S CB 1.644 64.975 63.200 0.217 0.000 1.122 182 S HN 1.632 nan 8.310 nan 0.000 0.462 183 T N 3.266 117.940 114.554 0.200 0.000 2.908 183 T HA 0.216 4.544 4.350 -0.037 0.000 0.301 183 T C -0.359 174.451 174.700 0.183 0.000 1.019 183 T CA 0.113 62.312 62.100 0.165 0.000 1.152 183 T CB 0.047 69.019 68.868 0.174 0.000 0.966 183 T HN 0.485 nan 8.240 nan 0.000 0.540 184 Q N 2.105 121.957 119.800 0.085 0.000 2.256 184 Q HA 0.370 4.688 4.340 -0.037 0.000 0.257 184 Q C -1.144 174.846 176.000 -0.016 0.000 0.936 184 Q CA -0.410 55.459 55.803 0.110 0.000 0.903 184 Q CB 1.556 30.359 28.738 0.109 0.000 1.263 184 Q HN 0.646 nan 8.270 nan 0.000 0.440 185 Y N 1.470 121.822 120.300 0.085 0.000 2.328 185 Y HA 0.461 4.985 4.550 -0.044 0.000 0.336 185 Y C 0.090 176.057 175.900 0.112 0.000 0.960 185 Y CA -0.499 57.663 58.100 0.103 0.000 1.134 185 Y CB 1.280 39.777 38.460 0.062 0.000 1.166 185 Y HN 0.410 nan 8.280 nan 0.000 0.464 186 I N 4.634 125.350 120.570 0.244 0.000 2.339 186 I HA 0.421 4.569 4.170 -0.037 0.000 0.290 186 I C -0.166 176.123 176.117 0.288 0.000 0.994 186 I CA -0.818 60.619 61.300 0.228 0.000 1.191 186 I CB 1.210 39.301 38.000 0.151 0.000 1.343 186 I HN 0.450 nan 8.210 nan 0.000 0.458 187 R N 5.928 126.606 120.500 0.296 0.000 2.234 187 R HA 0.535 4.853 4.340 -0.037 0.000 0.324 187 R C -1.153 175.365 176.300 0.363 0.000 1.054 187 R CA -0.193 56.104 56.100 0.328 0.000 0.912 187 R CB 0.930 31.409 30.300 0.298 0.000 1.030 187 R HN 0.472 nan 8.270 nan 0.000 0.455 188 F N 0.668 120.670 119.950 0.088 0.000 2.693 188 F HA 0.393 4.897 4.527 -0.038 0.000 0.309 188 F C -1.412 174.333 175.800 -0.091 0.000 1.129 188 F CA -0.575 57.198 58.000 -0.377 0.000 0.948 188 F CB 2.195 40.992 39.000 -0.340 0.000 1.315 188 F HN 0.345 nan 8.300 nan 0.000 0.447 189 S N 4.206 118.957 115.700 -1.582 0.000 2.575 189 S HA 0.583 5.031 4.470 -0.037 0.000 0.278 189 S C -2.647 171.328 174.600 -1.042 0.000 1.139 189 S CA -1.315 56.517 58.200 -0.615 0.000 0.954 189 S CB 2.247 65.597 63.200 0.250 0.000 1.054 189 S HN 0.516 nan 8.310 nan 0.000 0.483 190 P HA 0.283 nan 4.420 nan 0.000 0.267 190 P C -0.122 177.082 177.300 -0.160 0.000 1.289 190 P CA 0.101 63.020 63.100 -0.300 0.000 0.866 190 P CB 0.274 31.849 31.700 -0.209 0.000 1.309 191 D N -0.525 119.827 120.400 -0.079 0.000 2.339 191 D HA 0.147 4.765 4.640 -0.037 0.000 0.217 191 D C 0.116 176.012 176.300 -0.673 0.000 1.050 191 D CA 0.626 54.458 54.000 -0.280 0.000 0.856 191 D CB 0.161 40.855 40.800 -0.177 0.000 0.922 191 D HN 0.203 nan 8.370 nan 0.000 0.518 192 F N -0.733 119.157 119.950 -0.101 0.000 2.626 192 F HA 0.453 4.958 4.527 -0.038 0.000 0.311 192 F C 0.326 176.102 175.800 -0.039 0.000 1.088 192 F CA -0.845 57.080 58.000 -0.125 0.000 0.949 192 F CB 2.286 41.124 39.000 -0.271 0.000 1.322 192 F HN -0.455 nan 8.300 nan 0.000 0.461 193 T N 0.415 115.042 114.554 0.122 0.000 2.792 193 T HA 0.688 5.016 4.350 -0.037 0.000 0.303 193 T C -1.740 172.947 174.700 -0.021 0.000 1.310 193 T CA -0.564 61.641 62.100 0.174 0.000 1.007 193 T CB 0.755 69.880 68.868 0.429 0.000 1.335 193 T HN 0.246 nan 8.240 nan 0.000 0.504 194 F N 0.495 120.638 119.950 0.322 0.000 2.440 194 F HA 0.734 5.238 4.527 -0.038 0.000 0.328 194 F C 1.158 177.203 175.800 0.409 0.000 1.070 194 F CA -0.675 57.493 58.000 0.280 0.000 1.011 194 F CB 1.232 40.361 39.000 0.215 0.000 1.226 194 F HN 0.658 nan 8.300 nan 0.000 0.491 195 G N 0.563 109.676 108.800 0.521 0.000 2.400 195 G HA2 0.654 4.592 3.960 -0.037 0.000 0.333 195 G HA3 0.654 4.592 3.960 -0.037 0.000 0.333 195 G C -1.841 173.335 174.900 0.459 0.000 1.143 195 G CA -0.557 44.842 45.100 0.499 0.000 0.914 195 G HN 0.551 nan 8.290 nan 0.000 0.480 196 F N -1.105 118.961 119.950 0.192 0.000 2.631 196 F HA 0.679 5.183 4.527 -0.037 0.000 0.308 196 F C -0.621 175.273 175.800 0.156 0.000 1.097 196 F CA -1.615 56.485 58.000 0.167 0.000 0.952 196 F CB 1.342 40.442 39.000 0.165 0.000 1.307 196 F HN 0.415 nan 8.300 nan 0.000 0.450 197 E N 1.085 121.380 120.200 0.158 0.000 2.266 197 E HA 0.459 4.787 4.350 -0.037 0.000 0.277 197 E C -1.233 175.492 176.600 0.208 0.000 1.018 197 E CA -0.579 55.860 56.400 0.065 0.000 0.840 197 E CB 1.681 31.422 29.700 0.068 0.000 1.082 197 E HN 0.595 nan 8.360 nan 0.000 0.395 198 E N 1.061 121.388 120.200 0.212 0.000 2.304 198 E HA 0.171 4.498 4.350 -0.037 0.000 0.277 198 E C -1.742 175.024 176.600 0.277 0.000 0.898 198 E CA -0.452 56.134 56.400 0.311 0.000 0.764 198 E CB 1.908 31.850 29.700 0.404 0.000 1.216 198 E HN 0.235 nan 8.360 nan 0.000 0.419 199 S N 4.382 120.202 115.700 0.201 0.000 2.423 199 S HA 0.319 4.767 4.470 -0.037 0.000 0.317 199 S C -0.310 174.389 174.600 0.164 0.000 1.065 199 S CA -0.489 57.806 58.200 0.159 0.000 1.111 199 S CB 0.011 63.276 63.200 0.108 0.000 0.968 199 S HN 0.509 nan 8.310 nan 0.000 0.474 200 L N 4.499 125.836 121.223 0.190 0.000 2.737 200 L HA 0.348 4.666 4.340 -0.037 0.000 0.236 200 L C 0.694 177.633 176.870 0.117 0.000 1.219 200 L CA 0.184 55.124 54.840 0.167 0.000 1.021 200 L CB -0.449 41.739 42.059 0.214 0.000 1.291 200 L HN 0.587 nan 8.230 nan 0.000 0.470 201 E N 0.281 120.539 120.200 0.096 0.000 2.534 201 E HA -0.044 4.284 4.350 -0.037 0.000 0.264 201 E C 0.947 177.582 176.600 0.059 0.000 0.981 201 E CA 0.381 56.822 56.400 0.068 0.000 0.948 201 E CB 1.185 30.919 29.700 0.057 0.000 0.934 201 E HN 0.125 nan 8.360 nan 0.000 0.459 202 V N -1.349 118.593 119.914 0.046 0.000 3.166 202 V HA 0.269 4.366 4.120 -0.037 0.000 0.332 202 V C -0.149 175.961 176.094 0.028 0.000 1.434 202 V CA -0.245 62.077 62.300 0.037 0.000 1.121 202 V CB 0.256 32.098 31.823 0.032 0.000 1.062 202 V HN 0.272 nan 8.190 nan 0.000 0.489 203 D N 0.075 120.491 120.400 0.027 0.000 2.784 203 D HA 0.520 5.138 4.640 -0.037 0.000 0.256 203 D C 1.171 177.483 176.300 0.021 0.000 1.129 203 D CA 0.169 54.182 54.000 0.021 0.000 1.102 203 D CB 1.001 41.812 40.800 0.018 0.000 1.330 203 D HN -0.092 nan 8.370 nan 0.000 0.626 204 T N -0.526 114.039 114.554 0.017 0.000 2.706 204 T HA 0.019 4.347 4.350 -0.037 0.000 0.255 204 T C 0.521 175.231 174.700 0.017 0.000 1.048 204 T CA 0.839 62.949 62.100 0.016 0.000 1.153 204 T CB -0.445 68.431 68.868 0.013 0.000 0.865 204 T HN 0.505 nan 8.240 nan 0.000 0.414 205 N N 2.436 121.145 118.700 0.016 0.000 2.456 205 N HA 0.414 5.132 4.740 -0.037 0.000 0.296 205 N C -3.007 172.513 175.510 0.018 0.000 1.102 205 N CA -1.973 51.086 53.050 0.015 0.000 0.924 205 N CB 0.460 38.954 38.487 0.012 0.000 1.186 205 N HN 0.073 nan 8.380 nan 0.000 0.492 206 P HA 0.199 nan 4.420 nan 0.000 0.287 206 P C -0.439 176.869 177.300 0.014 0.000 1.281 206 P CA -0.388 62.724 63.100 0.021 0.000 0.781 206 P CB 1.618 33.332 31.700 0.024 0.000 0.903 207 L N 2.563 123.793 121.223 0.013 0.000 2.919 207 L HA 0.178 4.495 4.340 -0.037 0.000 0.169 207 L C 2.454 179.326 176.870 0.003 0.000 1.228 207 L CA -0.020 54.825 54.840 0.007 0.000 0.862 207 L CB -0.595 41.468 42.059 0.007 0.000 1.313 207 L HN 0.204 nan 8.230 nan 0.000 0.526 208 L N 0.215 121.441 121.223 0.003 0.000 2.187 208 L HA -0.056 4.262 4.340 -0.037 0.000 0.213 208 L C 1.114 177.978 176.870 -0.009 0.000 1.100 208 L CA 0.994 55.831 54.840 -0.005 0.000 0.765 208 L CB -0.797 41.259 42.059 -0.004 0.000 0.904 208 L HN 0.610 nan 8.230 nan 0.000 0.437 209 G N -1.165 107.637 108.800 0.003 0.000 2.660 209 G HA2 -0.104 3.833 3.960 -0.037 0.000 0.247 209 G HA3 -0.104 3.833 3.960 -0.037 0.000 0.247 209 G C -0.311 174.593 174.900 0.007 0.000 1.328 209 G CA -0.535 44.567 45.100 0.004 0.000 0.884 209 G HN 0.465 nan 8.290 nan 0.000 0.531 210 A N -0.135 122.688 122.820 0.005 0.000 2.388 210 A HA 0.753 5.051 4.320 -0.037 0.000 0.257 210 A C 1.131 178.664 177.584 -0.085 0.000 1.095 210 A CA 1.154 53.198 52.037 0.012 0.000 0.791 210 A CB 0.418 19.439 19.000 0.035 0.000 1.029 210 A HN 2.382 nan 8.150 nan 0.000 0.489 211 G N 0.881 109.588 108.800 -0.155 0.000 2.504 211 G HA2 0.498 4.435 3.960 -0.037 0.000 0.288 211 G HA3 0.498 4.435 3.960 -0.037 0.000 0.288 211 G C -0.396 174.043 174.900 -0.769 0.000 1.182 211 G CA -0.763 44.031 45.100 -0.509 0.000 0.894 211 G HN 0.717 nan 8.290 nan 0.000 0.521 212 K N 0.810 120.728 120.400 -0.803 0.000 2.264 212 K HA 0.358 4.655 4.320 -0.037 0.000 0.277 212 K C -1.107 174.927 176.600 -0.943 0.000 1.067 212 K CA 0.035 55.926 56.287 -0.661 0.000 0.900 212 K CB 1.034 33.311 32.500 -0.371 0.000 1.124 212 K HN 0.345 nan 8.250 nan 0.000 0.469 213 F N 0.817 120.402 119.950 -0.608 0.000 2.541 213 F HA 0.604 5.108 4.527 -0.037 0.000 0.331 213 F C 0.352 175.713 175.800 -0.731 0.000 1.057 213 F CA -1.165 56.381 58.000 -0.757 0.000 0.975 213 F CB 1.563 40.036 39.000 -0.879 0.000 1.246 213 F HN 0.381 nan 8.300 nan 0.000 0.484 214 A N 0.566 123.217 122.820 -0.283 0.000 2.350 214 A HA 0.661 4.959 4.320 -0.037 0.000 0.324 214 A C -0.616 177.255 177.584 0.479 0.000 1.118 214 A CA -0.649 51.375 52.037 -0.023 0.000 0.783 214 A CB 0.705 19.340 19.000 -0.607 0.000 1.236 214 A HN 0.670 nan 8.150 nan 0.000 0.457 215 T N 1.811 116.753 114.554 0.647 0.000 2.901 215 T HA 0.128 4.455 4.350 -0.037 0.000 0.301 215 T C 0.004 175.001 174.700 0.495 0.000 1.012 215 T CA 0.280 62.693 62.100 0.521 0.000 1.135 215 T CB 0.325 69.429 68.868 0.393 0.000 0.936 215 T HN 0.633 nan 8.240 nan 0.000 0.539 216 D N 3.688 124.332 120.400 0.407 0.000 2.339 216 D HA 0.112 4.730 4.640 -0.037 0.000 0.256 216 D C -1.480 174.997 176.300 0.296 0.000 1.214 216 D CA -2.222 52.020 54.000 0.404 0.000 0.877 216 D CB 1.494 42.427 40.800 0.221 0.000 1.111 216 D HN 0.131 nan 8.370 nan 0.000 0.478 217 P HA -0.179 nan 4.420 nan 0.000 0.217 217 P C 0.910 178.301 177.300 0.151 0.000 1.148 217 P CA 1.420 64.683 63.100 0.272 0.000 0.834 217 P CB 0.189 31.980 31.700 0.152 0.000 0.783 218 A N -0.969 121.852 122.820 0.001 0.000 2.015 218 A HA -0.116 4.182 4.320 -0.037 0.000 0.219 218 A C 2.284 179.800 177.584 -0.114 0.000 1.163 218 A CA 1.451 53.379 52.037 -0.182 0.000 0.646 218 A CB -1.498 17.216 19.000 -0.476 0.000 0.806 218 A HN 0.074 nan 8.150 nan 0.000 0.448 219 V N -0.470 119.452 119.914 0.014 0.000 2.379 219 V HA -0.179 3.918 4.120 -0.037 0.000 0.245 219 V C 2.724 178.867 176.094 0.081 0.000 1.044 219 V CA 2.364 64.746 62.300 0.136 0.000 1.036 219 V CB -1.071 30.869 31.823 0.195 0.000 0.664 219 V HN 0.591 nan 8.190 nan 0.000 0.453 220 T N 0.677 115.312 114.554 0.136 0.000 2.708 220 T HA -0.200 4.128 4.350 -0.037 0.000 0.266 220 T C 1.897 176.612 174.700 0.024 0.000 1.037 220 T CA 1.876 64.091 62.100 0.193 0.000 1.146 220 T CB -0.349 68.791 68.868 0.452 0.000 0.865 220 T HN 0.293 nan 8.240 nan 0.000 0.435 221 L N 1.569 122.642 121.223 -0.250 0.000 2.017 221 L HA 0.044 4.362 4.340 -0.037 0.000 0.208 221 L C 2.658 179.242 176.870 -0.477 0.000 1.073 221 L CA 2.022 56.442 54.840 -0.699 0.000 0.745 221 L CB -1.143 40.325 42.059 -0.986 0.000 0.894 221 L HN 0.228 nan 8.230 nan 0.000 0.432 222 A N -1.181 121.368 122.820 -0.452 0.000 1.917 222 A HA -0.359 3.939 4.320 -0.037 0.000 0.219 222 A C 2.290 179.636 177.584 -0.397 0.000 1.182 222 A CA 2.064 53.718 52.037 -0.639 0.000 0.633 222 A CB -1.257 17.096 19.000 -1.079 0.000 0.819 222 A HN 0.794 nan 8.150 nan 0.000 0.448 223 H N -0.830 118.084 119.070 -0.260 0.000 2.319 223 H HA -0.174 4.359 4.556 -0.037 0.000 0.297 223 H C 2.029 177.265 175.328 -0.153 0.000 1.097 223 H CA 2.166 58.134 56.048 -0.134 0.000 1.285 223 H CB -0.035 29.749 29.762 0.037 0.000 1.368 223 H HN 0.423 nan 8.280 nan 0.000 0.495 224 E N 0.289 120.551 120.200 0.103 0.000 2.106 224 E HA -0.089 4.239 4.350 -0.037 0.000 0.192 224 E C 2.328 178.900 176.600 -0.047 0.000 0.984 224 E CA 1.034 57.507 56.400 0.122 0.000 0.806 224 E CB -0.188 29.556 29.700 0.075 0.000 0.750 224 E HN 0.567 nan 8.360 nan 0.000 0.458 225 L N -0.125 120.982 121.223 -0.194 0.000 2.201 225 L HA -0.084 4.234 4.340 -0.037 0.000 0.212 225 L C 2.185 178.922 176.870 -0.221 0.000 1.105 225 L CA 0.636 55.355 54.840 -0.202 0.000 0.775 225 L CB -0.295 41.584 42.059 -0.300 0.000 0.913 225 L HN 0.168 nan 8.230 nan 0.000 0.440 226 I N -1.166 119.215 120.570 -0.315 0.000 2.353 226 I HA -0.256 3.892 4.170 -0.037 0.000 0.248 226 I C 2.630 178.373 176.117 -0.623 0.000 1.119 226 I CA 0.833 61.879 61.300 -0.424 0.000 1.417 226 I CB -0.424 37.327 38.000 -0.415 0.000 1.078 226 I HN 0.303 nan 8.210 nan 0.000 0.421 227 H N 0.800 119.640 119.070 -0.382 0.000 2.353 227 H HA -0.074 4.460 4.556 -0.037 0.000 0.300 227 H C 2.368 177.622 175.328 -0.123 0.000 1.090 227 H CA 1.597 57.494 56.048 -0.252 0.000 1.327 227 H CB -0.305 29.413 29.762 -0.072 0.000 1.383 227 H HN 0.331 nan 8.280 nan 0.000 0.508 228 A N 0.705 123.556 122.820 0.052 0.000 1.908 228 A HA -0.139 4.159 4.320 -0.037 0.000 0.218 228 A C 2.852 180.499 177.584 0.105 0.000 1.181 228 A CA 1.775 53.861 52.037 0.083 0.000 0.627 228 A CB -1.199 17.836 19.000 0.060 0.000 0.818 228 A HN 0.483 nan 8.150 nan 0.000 0.445 229 G N -1.083 107.734 108.800 0.029 0.000 2.440 229 G HA2 -0.256 3.681 3.960 -0.037 0.000 0.218 229 G HA3 -0.256 3.681 3.960 -0.037 0.000 0.218 229 G C 1.376 176.445 174.900 0.283 0.000 1.154 229 G CA 1.219 46.403 45.100 0.140 0.000 0.767 229 G HN 0.804 nan 8.290 nan 0.000 0.552 230 H N 0.092 119.247 119.070 0.143 0.000 2.321 230 H HA 0.013 4.546 4.556 -0.038 0.000 0.300 230 H C 3.028 178.462 175.328 0.177 0.000 1.087 230 H CA 0.998 57.113 56.048 0.111 0.000 1.319 230 H CB 0.093 29.889 29.762 0.057 0.000 1.379 230 H HN 0.241 nan 8.280 nan 0.000 0.501 231 R N 0.554 121.235 120.500 0.300 0.000 2.092 231 R HA -0.075 4.242 4.340 -0.037 0.000 0.231 231 R C 2.331 178.776 176.300 0.240 0.000 1.119 231 R CA 0.908 57.150 56.100 0.238 0.000 0.970 231 R CB -0.187 30.227 30.300 0.189 0.000 0.864 231 R HN 0.266 nan 8.270 nan 0.000 0.440 232 L N -0.664 120.706 121.223 0.244 0.000 2.201 232 L HA -0.156 4.162 4.340 -0.037 0.000 0.212 232 L C 1.231 178.146 176.870 0.075 0.000 1.105 232 L CA 1.064 55.998 54.840 0.158 0.000 0.775 232 L CB -0.089 42.046 42.059 0.127 0.000 0.913 232 L HN 0.212 nan 8.230 nan 0.000 0.440 233 Y N -0.428 119.999 120.300 0.211 0.000 2.468 233 Y HA 0.235 4.766 4.550 -0.033 0.000 0.268 233 Y C 1.732 177.849 175.900 0.362 0.000 1.177 233 Y CA 0.198 58.468 58.100 0.283 0.000 1.265 233 Y CB 0.081 38.721 38.460 0.301 0.000 1.103 233 Y HN 0.191 nan 8.280 nan 0.000 0.522 234 G N 1.777 110.798 108.800 0.368 0.000 2.203 234 G HA2 -0.325 3.613 3.960 -0.037 0.000 0.263 234 G HA3 -0.325 3.613 3.960 -0.037 0.000 0.263 234 G C 0.690 175.718 174.900 0.212 0.000 1.012 234 G CA 0.863 46.157 45.100 0.322 0.000 0.749 234 G HN 0.663 nan 8.290 nan 0.000 0.512 235 I N -2.771 117.815 120.570 0.026 0.000 3.877 235 I HA 0.758 4.906 4.170 -0.037 0.000 0.332 235 I C 0.977 176.801 176.117 -0.487 0.000 1.525 235 I CA -0.250 60.653 61.300 -0.661 0.000 1.146 235 I CB 0.315 37.984 38.000 -0.551 0.000 1.137 235 I HN 0.283 nan 8.210 nan 0.000 0.424 236 A N 2.011 124.780 122.820 -0.085 0.000 2.407 236 A HA 0.517 4.815 4.320 -0.037 0.000 0.248 236 A C 0.210 177.782 177.584 -0.019 0.000 1.082 236 A CA -0.205 51.827 52.037 -0.008 0.000 0.785 236 A CB 0.333 19.398 19.000 0.109 0.000 1.020 236 A HN 0.344 nan 8.150 nan 0.000 0.489 237 I N 2.550 123.041 120.570 -0.131 0.000 2.441 237 I HA 0.057 4.205 4.170 -0.037 0.000 0.287 237 I C 0.869 176.904 176.117 -0.137 0.000 1.049 237 I CA -0.527 60.601 61.300 -0.287 0.000 1.381 237 I CB 0.229 37.870 38.000 -0.598 0.000 1.409 237 I HN 0.702 nan 8.210 nan 0.000 0.523 238 N N 9.147 127.772 118.700 -0.125 0.000 2.294 238 N HA -0.045 4.672 4.740 -0.037 0.000 0.263 238 N C -1.572 173.908 175.510 -0.049 0.000 1.281 238 N CA -0.610 52.407 53.050 -0.055 0.000 0.846 238 N CB 1.060 39.514 38.487 -0.055 0.000 1.061 238 N HN 0.342 nan 8.380 nan 0.000 0.478 239 P HA -0.088 nan 4.420 nan 0.000 0.234 239 P C 0.208 177.497 177.300 -0.019 0.000 1.167 239 P CA 0.825 63.917 63.100 -0.014 0.000 0.763 239 P CB 0.008 31.705 31.700 -0.005 0.000 0.835 240 N N -0.807 117.880 118.700 -0.022 0.000 2.398 240 N HA -0.046 4.672 4.740 -0.037 0.000 0.188 240 N C 0.497 175.986 175.510 -0.035 0.000 1.122 240 N CA 0.136 53.173 53.050 -0.021 0.000 0.866 240 N CB -0.380 38.100 38.487 -0.013 0.000 0.970 240 N HN -0.141 nan 8.380 nan 0.000 0.462 241 R N 1.425 121.895 120.500 -0.050 0.000 2.287 241 R HA 0.290 4.607 4.340 -0.037 0.000 0.327 241 R C -0.528 175.675 176.300 -0.161 0.000 1.109 241 R CA -0.513 55.542 56.100 -0.075 0.000 1.013 241 R CB 0.447 30.727 30.300 -0.034 0.000 1.126 241 R HN 0.191 nan 8.270 nan 0.000 0.503 242 V N -0.334 119.449 119.914 -0.218 0.000 2.914 242 V HA 0.699 4.797 4.120 -0.037 0.000 0.314 242 V C -0.556 175.338 176.094 -0.332 0.000 1.084 242 V CA -1.120 61.034 62.300 -0.243 0.000 0.963 242 V CB 2.049 33.829 31.823 -0.072 0.000 1.025 242 V HN 0.244 nan 8.190 nan 0.000 0.432 243 F N 1.484 121.458 119.950 0.041 0.000 2.470 243 F HA 0.708 5.213 4.527 -0.037 0.000 0.329 243 F C 0.362 176.148 175.800 -0.022 0.000 1.072 243 F CA -0.738 57.260 58.000 -0.002 0.000 0.989 243 F CB 1.814 40.781 39.000 -0.055 0.000 1.193 243 F HN 0.587 nan 8.300 nan 0.000 0.481 244 K N 1.927 122.437 120.400 0.182 0.000 2.164 244 K HA 0.764 5.062 4.320 -0.037 0.000 0.258 244 K C -1.600 174.996 176.600 -0.007 0.000 0.951 244 K CA -0.673 55.657 56.287 0.071 0.000 0.844 244 K CB 1.602 34.137 32.500 0.059 0.000 1.099 244 K HN 0.569 nan 8.250 nan 0.000 0.435 245 V N 0.387 120.280 119.914 -0.035 0.000 2.888 245 V HA 0.737 4.835 4.120 -0.037 0.000 0.309 245 V C -1.233 174.818 176.094 -0.072 0.000 1.114 245 V CA -0.771 61.465 62.300 -0.107 0.000 0.940 245 V CB 1.670 33.409 31.823 -0.140 0.000 1.021 245 V HN 1.000 nan 8.190 nan 0.000 0.426 246 N N 0.870 119.512 118.700 -0.097 0.000 4.104 246 N HA 0.354 5.072 4.740 -0.037 0.000 0.214 246 N C 0.525 175.972 175.510 -0.105 0.000 1.270 246 N CA 0.236 53.233 53.050 -0.087 0.000 0.894 246 N CB 1.661 40.095 38.487 -0.089 0.000 1.495 246 N HN 0.981 nan 8.380 nan 0.000 0.506 247 T N -1.350 113.141 114.554 -0.105 0.000 2.809 247 T HA 0.110 4.438 4.350 -0.037 0.000 0.260 247 T C 0.484 175.091 174.700 -0.154 0.000 1.039 247 T CA 1.017 63.053 62.100 -0.105 0.000 1.141 247 T CB -0.338 68.479 68.868 -0.084 0.000 0.869 247 T HN 0.557 nan 8.240 nan 0.000 0.437 248 N N 1.480 120.040 118.700 -0.232 0.000 2.480 248 N HA 0.512 5.229 4.740 -0.037 0.000 0.281 248 N C -0.510 174.604 175.510 -0.660 0.000 1.381 248 N CA -0.447 52.360 53.050 -0.405 0.000 0.903 248 N CB 0.659 38.898 38.487 -0.414 0.000 1.274 248 N HN 0.461 nan 8.380 nan 0.000 0.505 249 A N 0.757 123.349 122.820 -0.379 0.000 2.535 249 A HA -0.007 4.291 4.320 -0.037 0.000 0.290 249 A C 0.465 177.878 177.584 -0.285 0.000 1.270 249 A CA 0.085 51.947 52.037 -0.291 0.000 0.937 249 A CB -0.448 18.473 19.000 -0.130 0.000 1.096 249 A HN 0.367 nan 8.150 nan 0.000 0.534 250 Y N 1.967 122.175 120.300 -0.152 0.000 2.044 250 Y HA 0.030 4.558 4.550 -0.037 0.000 0.264 250 Y C 0.713 176.523 175.900 -0.150 0.000 1.111 250 Y CA 2.410 60.347 58.100 -0.271 0.000 1.088 250 Y CB -0.601 37.501 38.460 -0.597 0.000 0.981 250 Y HN 0.835 nan 8.280 nan 0.000 0.478 251 Y N -3.170 117.248 120.300 0.196 0.000 2.522 251 Y HA 0.404 4.931 4.550 -0.037 0.000 0.326 251 Y C -0.531 175.419 175.900 0.083 0.000 1.198 251 Y CA -2.507 55.656 58.100 0.104 0.000 1.112 251 Y CB 0.474 38.987 38.460 0.088 0.000 1.342 251 Y HN 0.275 nan 8.280 nan 0.000 0.460 252 E N 5.261 125.623 120.200 0.271 0.000 2.987 252 E HA -0.065 4.263 4.350 -0.037 0.000 0.173 252 E C -0.999 175.673 176.600 0.121 0.000 1.485 252 E CA 0.579 57.088 56.400 0.181 0.000 0.733 252 E CB -0.509 29.317 29.700 0.211 0.000 1.105 252 E HN 0.812 nan 8.360 nan 0.000 0.390 253 M N -0.266 119.388 119.600 0.089 0.000 3.883 253 M HA -0.156 4.302 4.480 -0.037 0.000 0.160 253 M C -0.994 175.338 176.300 0.052 0.000 1.501 253 M CA 1.186 56.524 55.300 0.064 0.000 1.045 253 M CB -2.364 30.270 32.600 0.058 0.000 1.332 253 M HN 0.268 nan 8.290 nan 0.000 0.350 254 S N 0.799 116.521 115.700 0.036 0.000 2.519 254 S HA 0.874 5.322 4.470 -0.037 0.000 0.309 254 S C 0.640 175.242 174.600 0.003 0.000 1.100 254 S CA 0.020 58.229 58.200 0.014 0.000 1.059 254 S CB 2.192 65.380 63.200 -0.019 0.000 1.008 254 S HN 1.548 nan 8.310 nan 0.000 0.478 255 G N 2.083 110.888 108.800 0.010 0.000 2.728 255 G HA2 -0.121 3.817 3.960 -0.037 0.000 0.686 255 G HA3 -0.121 3.817 3.960 -0.037 0.000 0.686 255 G C -0.775 174.151 174.900 0.043 0.000 1.337 255 G CA -1.132 43.978 45.100 0.018 0.000 0.861 255 G HN 0.626 nan 8.290 nan 0.000 0.597 256 L N 1.303 122.570 121.223 0.073 0.000 2.536 256 L HA 0.251 4.569 4.340 -0.037 0.000 0.294 256 L C 1.514 178.424 176.870 0.068 0.000 1.257 256 L CA 1.130 56.018 54.840 0.081 0.000 0.850 256 L CB 0.224 42.356 42.059 0.121 0.000 1.105 256 L HN 0.837 nan 8.230 nan 0.000 0.517 257 E N 1.265 121.501 120.200 0.060 0.000 2.250 257 E HA 0.695 5.023 4.350 -0.037 0.000 0.269 257 E C -1.343 175.301 176.600 0.073 0.000 1.018 257 E CA -0.957 55.479 56.400 0.062 0.000 0.873 257 E CB 1.845 31.573 29.700 0.046 0.000 1.134 257 E HN 0.222 nan 8.360 nan 0.000 0.403 258 V N 1.209 121.176 119.914 0.089 0.000 2.638 258 V HA 0.265 4.363 4.120 -0.037 0.000 0.306 258 V C 0.025 176.161 176.094 0.070 0.000 1.052 258 V CA -0.975 61.380 62.300 0.092 0.000 0.885 258 V CB 1.616 33.508 31.823 0.115 0.000 0.999 258 V HN 0.887 nan 8.190 nan 0.000 0.424 259 S N 3.193 118.913 115.700 0.034 0.000 2.593 259 S HA 0.332 4.780 4.470 -0.037 0.000 0.269 259 S C 0.793 175.449 174.600 0.092 0.000 1.334 259 S CA -0.112 58.099 58.200 0.019 0.000 1.015 259 S CB 0.617 63.834 63.200 0.028 0.000 0.912 259 S HN 0.608 nan 8.310 nan 0.000 0.541 260 F N 1.369 121.248 119.950 -0.118 0.000 2.134 260 F HA -0.015 4.490 4.527 -0.037 0.000 0.299 260 F C 2.435 178.272 175.800 0.062 0.000 1.097 260 F CA 1.798 59.815 58.000 0.028 0.000 1.264 260 F CB -0.544 38.395 39.000 -0.101 0.000 1.001 260 F HN 0.719 nan 8.300 nan 0.000 0.479 261 E N 0.531 120.915 120.200 0.306 0.000 2.038 261 E HA -0.205 4.122 4.350 -0.037 0.000 0.195 261 E C 2.199 178.955 176.600 0.260 0.000 1.000 261 E CA 1.457 58.006 56.400 0.248 0.000 0.803 261 E CB -0.282 29.524 29.700 0.177 0.000 0.750 261 E HN 0.397 nan 8.360 nan 0.000 0.448 262 E N 0.641 120.928 120.200 0.145 0.000 2.031 262 E HA -0.141 4.187 4.350 -0.037 0.000 0.193 262 E C 2.451 178.970 176.600 -0.136 0.000 0.994 262 E CA 0.461 56.822 56.400 -0.065 0.000 0.800 262 E CB -0.561 28.884 29.700 -0.426 0.000 0.752 262 E HN 0.279 nan 8.360 nan 0.000 0.447 263 L N 0.665 121.865 121.223 -0.039 0.000 2.012 263 L HA -0.207 4.111 4.340 -0.037 0.000 0.210 263 L C 2.890 179.844 176.870 0.140 0.000 1.073 263 L CA 1.460 56.340 54.840 0.067 0.000 0.748 263 L CB -0.359 41.768 42.059 0.114 0.000 0.891 263 L HN 0.139 nan 8.230 nan 0.000 0.431 264 R N -0.475 120.125 120.500 0.166 0.000 2.083 264 R HA -0.187 4.131 4.340 -0.037 0.000 0.237 264 R C 2.047 178.429 176.300 0.138 0.000 1.137 264 R CA 2.231 58.438 56.100 0.180 0.000 0.951 264 R CB -0.419 30.047 30.300 0.277 0.000 0.851 264 R HN 0.283 nan 8.270 nan 0.000 0.434 265 T N 0.716 115.342 114.554 0.119 0.000 2.777 265 T HA -0.135 4.193 4.350 -0.037 0.000 0.266 265 T C 1.332 176.047 174.700 0.025 0.000 1.040 265 T CA 1.426 63.509 62.100 -0.029 0.000 1.141 265 T CB -0.362 68.262 68.868 -0.407 0.000 0.868 265 T HN 0.265 nan 8.240 nan 0.000 0.444 266 F N 1.680 121.635 119.950 0.008 0.000 2.113 266 F HA 0.213 4.717 4.527 -0.038 0.000 0.297 266 F C 1.659 177.511 175.800 0.087 0.000 1.103 266 F CA 1.193 59.274 58.000 0.136 0.000 1.248 266 F CB -0.752 38.376 39.000 0.213 0.000 0.999 266 F HN 0.393 nan 8.300 nan 0.000 0.475 267 G N -0.324 108.534 108.800 0.098 0.000 2.553 267 G HA2 0.249 4.187 3.960 -0.037 0.000 0.242 267 G HA3 0.249 4.187 3.960 -0.037 0.000 0.242 267 G C 0.578 175.456 174.900 -0.038 0.000 1.277 267 G CA 0.031 45.113 45.100 -0.030 0.000 0.910 267 G HN 1.676 nan 8.290 nan 0.000 0.576 268 G N -2.566 106.145 108.800 -0.147 0.000 2.750 268 G HA2 0.014 3.952 3.960 -0.037 0.000 0.228 268 G HA3 0.014 3.952 3.960 -0.037 0.000 0.228 268 G C 0.638 175.461 174.900 -0.128 0.000 1.367 268 G CA 0.826 45.825 45.100 -0.169 0.000 0.871 268 G HN 1.826 nan 8.290 nan 0.000 0.560 269 H N 0.564 119.604 119.070 -0.050 0.000 2.426 269 H HA -0.089 4.444 4.556 -0.037 0.000 0.298 269 H C 2.423 177.543 175.328 -0.347 0.000 1.107 269 H CA 1.955 57.906 56.048 -0.161 0.000 1.298 269 H CB -0.145 29.545 29.762 -0.120 0.000 1.377 269 H HN 0.566 nan 8.280 nan 0.000 0.519 270 D N 0.800 121.175 120.400 -0.042 0.000 2.092 270 D HA -0.130 4.488 4.640 -0.037 0.000 0.193 270 D C 2.270 178.486 176.300 -0.140 0.000 0.994 270 D CA 1.298 55.258 54.000 -0.066 0.000 0.828 270 D CB -0.399 40.627 40.800 0.377 0.000 0.963 270 D HN 0.325 nan 8.370 nan 0.000 0.450 271 A N 1.426 124.241 122.820 -0.008 0.000 2.093 271 A HA -0.214 4.084 4.320 -0.037 0.000 0.222 271 A C 1.805 179.317 177.584 -0.120 0.000 1.162 271 A CA 1.415 53.435 52.037 -0.028 0.000 0.655 271 A CB -0.330 18.671 19.000 0.002 0.000 0.805 271 A HN 0.057 nan 8.150 nan 0.000 0.461 272 K N -0.681 119.578 120.400 -0.234 0.000 2.555 272 K HA 0.023 4.321 4.320 -0.037 0.000 0.193 272 K C 0.191 176.637 176.600 -0.258 0.000 1.032 272 K CA 0.279 56.428 56.287 -0.231 0.000 1.004 272 K CB -0.515 31.840 32.500 -0.242 0.000 0.804 272 K HN 0.536 nan 8.250 nan 0.000 0.496 273 F N 0.703 120.544 119.950 -0.182 0.000 2.716 273 F HA 0.110 4.614 4.527 -0.038 0.000 0.301 273 F C 0.160 175.663 175.800 -0.495 0.000 1.210 273 F CA -0.400 57.407 58.000 -0.322 0.000 1.422 273 F CB -0.422 38.336 39.000 -0.403 0.000 1.073 273 F HN -0.198 nan 8.300 nan 0.000 0.525 274 I N -0.277 120.190 120.570 -0.171 0.000 2.448 274 I HA 0.174 4.321 4.170 -0.037 0.000 0.281 274 I C -0.401 175.745 176.117 0.047 0.000 1.027 274 I CA -1.002 60.234 61.300 -0.108 0.000 1.111 274 I CB 0.888 38.840 38.000 -0.079 0.000 1.236 274 I HN -0.154 nan 8.210 nan 0.000 0.452 275 D N 3.302 123.745 120.400 0.071 0.000 2.506 275 D HA 0.020 4.638 4.640 -0.037 0.000 0.234 275 D C 1.194 177.556 176.300 0.103 0.000 1.143 275 D CA 0.520 54.565 54.000 0.075 0.000 0.871 275 D CB 0.715 41.558 40.800 0.071 0.000 1.190 275 D HN 0.441 nan 8.370 nan 0.000 0.459 276 S N 0.873 116.616 115.700 0.072 0.000 2.420 276 S HA -0.160 4.288 4.470 -0.037 0.000 0.237 276 S C 1.873 176.512 174.600 0.066 0.000 1.023 276 S CA 0.661 58.906 58.200 0.074 0.000 0.991 276 S CB -0.129 63.098 63.200 0.044 0.000 0.792 276 S HN 0.402 nan 8.310 nan 0.000 0.488 277 L N 0.715 121.966 121.223 0.047 0.000 2.005 277 L HA -0.139 4.179 4.340 -0.037 0.000 0.207 277 L C 2.790 179.655 176.870 -0.008 0.000 1.072 277 L CA 1.295 56.143 54.840 0.013 0.000 0.744 277 L CB -0.516 41.547 42.059 0.007 0.000 0.895 277 L HN 0.231 nan 8.230 nan 0.000 0.433 278 Q N 0.103 119.924 119.800 0.035 0.000 2.096 278 Q HA -0.253 4.065 4.340 -0.037 0.000 0.204 278 Q C 2.118 178.122 176.000 0.006 0.000 0.982 278 Q CA 1.631 57.426 55.803 -0.014 0.000 0.850 278 Q CB -0.183 28.700 28.738 0.242 0.000 0.901 278 Q HN 0.274 nan 8.270 nan 0.000 0.422 279 E N -0.292 120.051 120.200 0.240 0.000 2.150 279 E HA -0.169 4.159 4.350 -0.037 0.000 0.193 279 E C 1.398 178.133 176.600 0.225 0.000 0.985 279 E CA 0.801 57.423 56.400 0.370 0.000 0.814 279 E CB -0.115 29.784 29.700 0.330 0.000 0.752 279 E HN 0.397 nan 8.360 nan 0.000 0.466 280 N N 0.677 119.426 118.700 0.083 0.000 2.416 280 N HA -0.078 4.639 4.740 -0.037 0.000 0.177 280 N C 1.371 176.854 175.510 -0.044 0.000 1.036 280 N CA 0.452 53.515 53.050 0.022 0.000 0.901 280 N CB 0.247 38.734 38.487 0.001 0.000 0.976 280 N HN 0.258 nan 8.380 nan 0.000 0.444 281 E N -0.592 119.524 120.200 -0.139 0.000 2.072 281 E HA -0.115 4.213 4.350 -0.037 0.000 0.191 281 E C 1.471 177.951 176.600 -0.200 0.000 0.985 281 E CA 0.993 57.252 56.400 -0.235 0.000 0.801 281 E CB -0.129 29.323 29.700 -0.414 0.000 0.750 281 E HN 0.290 nan 8.360 nan 0.000 0.452 282 F N 0.919 120.853 119.950 -0.027 0.000 2.146 282 F HA -0.035 4.470 4.527 -0.037 0.000 0.298 282 F C 2.457 178.266 175.800 0.014 0.000 1.096 282 F CA 0.844 58.815 58.000 -0.048 0.000 1.275 282 F CB -0.481 38.577 39.000 0.097 0.000 1.008 282 F HN -0.123 nan 8.300 nan 0.000 0.480 283 R N 0.120 120.688 120.500 0.114 0.000 2.105 283 R HA -0.155 4.163 4.340 -0.037 0.000 0.239 283 R C 2.203 178.504 176.300 0.001 0.000 1.135 283 R CA 0.988 56.974 56.100 -0.189 0.000 0.967 283 R CB -0.390 29.770 30.300 -0.235 0.000 0.861 283 R HN 0.205 nan 8.270 nan 0.000 0.442 284 L N -0.064 121.147 121.223 -0.020 0.000 2.072 284 L HA -0.183 4.135 4.340 -0.037 0.000 0.205 284 L C 2.020 178.875 176.870 -0.025 0.000 1.079 284 L CA 1.678 56.493 54.840 -0.040 0.000 0.752 284 L CB -1.070 40.961 42.059 -0.047 0.000 0.906 284 L HN 0.249 nan 8.230 nan 0.000 0.436 285 Y N -0.198 120.005 120.300 -0.161 0.000 2.128 285 Y HA -0.329 4.199 4.550 -0.038 0.000 0.284 285 Y C 2.390 178.133 175.900 -0.262 0.000 1.154 285 Y CA 2.037 59.992 58.100 -0.242 0.000 1.149 285 Y CB -0.478 37.772 38.460 -0.350 0.000 0.976 285 Y HN 0.183 nan 8.280 nan 0.000 0.505 286 Y N -1.823 118.515 120.300 0.064 0.000 2.516 286 Y HA -0.120 4.408 4.550 -0.037 0.000 0.291 286 Y C 2.103 177.698 175.900 -0.508 0.000 1.131 286 Y CA 0.753 58.818 58.100 -0.059 0.000 1.281 286 Y CB -1.051 37.550 38.460 0.236 0.000 1.013 286 Y HN 0.342 nan 8.280 nan 0.000 0.554 287 Y N 0.893 120.734 120.300 -0.766 0.000 2.220 287 Y HA -0.166 4.362 4.550 -0.036 0.000 0.291 287 Y C 1.669 177.203 175.900 -0.609 0.000 1.129 287 Y CA 1.598 58.916 58.100 -1.302 0.000 1.161 287 Y CB -0.650 37.221 38.460 -0.982 0.000 0.997 287 Y HN 0.125 nan 8.280 nan 0.000 0.522 288 N N -0.417 118.028 118.700 -0.424 0.000 2.188 288 N HA -0.155 4.563 4.740 -0.037 0.000 0.184 288 N C 1.632 176.949 175.510 -0.323 0.000 1.018 288 N CA 0.852 53.677 53.050 -0.375 0.000 0.858 288 N CB -0.002 38.325 38.487 -0.268 0.000 0.989 288 N HN 0.141 nan 8.380 nan 0.000 0.426 289 K N 0.766 121.003 120.400 -0.272 0.000 2.057 289 K HA -0.071 4.226 4.320 -0.037 0.000 0.207 289 K C 1.612 178.199 176.600 -0.022 0.000 1.049 289 K CA 0.975 57.193 56.287 -0.114 0.000 0.931 289 K CB -0.581 31.935 32.500 0.027 0.000 0.714 289 K HN 0.166 nan 8.250 nan 0.000 0.440 290 F N 1.856 121.606 119.950 -0.334 0.000 2.171 290 F HA -0.108 4.399 4.527 -0.034 0.000 0.300 290 F C 2.197 177.731 175.800 -0.443 0.000 1.090 290 F CA 0.995 58.749 58.000 -0.410 0.000 1.293 290 F CB -0.423 38.413 39.000 -0.273 0.000 1.013 290 F HN 0.025 nan 8.300 nan 0.000 0.486 291 K N -0.104 120.129 120.400 -0.279 0.000 2.097 291 K HA -0.148 4.150 4.320 -0.037 0.000 0.205 291 K C 1.725 178.196 176.600 -0.215 0.000 1.050 291 K CA 1.401 57.509 56.287 -0.299 0.000 0.938 291 K CB -0.183 32.075 32.500 -0.404 0.000 0.718 291 K HN 0.123 nan 8.250 nan 0.000 0.442 292 D N 0.877 121.158 120.400 -0.199 0.000 2.144 292 D HA -0.130 4.487 4.640 -0.037 0.000 0.199 292 D C 1.874 178.058 176.300 -0.193 0.000 0.984 292 D CA 1.017 54.929 54.000 -0.146 0.000 0.834 292 D CB -0.076 40.662 40.800 -0.103 0.000 0.955 292 D HN 0.196 nan 8.370 nan 0.000 0.465 293 I N 1.308 121.672 120.570 -0.342 0.000 2.179 293 I HA -0.254 3.894 4.170 -0.037 0.000 0.242 293 I C 2.551 178.415 176.117 -0.422 0.000 1.088 293 I CA 0.965 61.890 61.300 -0.626 0.000 1.357 293 I CB -0.228 37.111 38.000 -1.102 0.000 1.051 293 I HN -0.084 nan 8.210 nan 0.000 0.409 294 A N -0.192 122.447 122.820 -0.301 0.000 1.908 294 A HA -0.271 4.027 4.320 -0.037 0.000 0.218 294 A C 2.497 180.075 177.584 -0.010 0.000 1.181 294 A CA 2.387 54.355 52.037 -0.115 0.000 0.627 294 A CB -0.848 18.107 19.000 -0.075 0.000 0.818 294 A HN 0.417 nan 8.150 nan 0.000 0.445 295 S N -1.251 114.418 115.700 -0.051 0.000 2.383 295 S HA -0.118 4.329 4.470 -0.037 0.000 0.227 295 S C 2.014 176.626 174.600 0.019 0.000 1.026 295 S CA 2.033 60.227 58.200 -0.010 0.000 0.981 295 S CB -0.569 62.612 63.200 -0.032 0.000 0.818 295 S HN 0.618 nan 8.310 nan 0.000 0.472 296 T N 2.647 117.203 114.554 0.004 0.000 2.777 296 T HA 0.064 4.392 4.350 -0.037 0.000 0.266 296 T C 1.685 176.462 174.700 0.129 0.000 1.040 296 T CA 1.312 63.455 62.100 0.072 0.000 1.141 296 T CB -0.337 68.589 68.868 0.098 0.000 0.868 296 T HN 0.327 nan 8.240 nan 0.000 0.444 297 L N 0.866 122.174 121.223 0.142 0.000 2.141 297 L HA -0.057 4.260 4.340 -0.037 0.000 0.209 297 L C 2.307 179.297 176.870 0.199 0.000 1.094 297 L CA 1.162 56.143 54.840 0.235 0.000 0.763 297 L CB -0.603 41.647 42.059 0.318 0.000 0.908 297 L HN 0.360 nan 8.230 nan 0.000 0.437 298 N N -0.058 118.729 118.700 0.146 0.000 2.216 298 N HA -0.135 4.583 4.740 -0.037 0.000 0.183 298 N C 1.383 176.922 175.510 0.047 0.000 1.017 298 N CA 0.749 53.843 53.050 0.073 0.000 0.861 298 N CB 0.125 38.642 38.487 0.051 0.000 0.986 298 N HN 0.291 nan 8.380 nan 0.000 0.428 299 K N 0.681 121.116 120.400 0.059 0.000 2.444 299 K HA 0.201 4.498 4.320 -0.037 0.000 0.193 299 K C 0.071 176.706 176.600 0.058 0.000 1.024 299 K CA -0.251 56.065 56.287 0.048 0.000 1.077 299 K CB 0.536 33.063 32.500 0.046 0.000 0.833 299 K HN 0.082 nan 8.250 nan 0.000 0.517 300 A N 1.761 124.629 122.820 0.079 0.000 2.488 300 A HA 0.044 4.342 4.320 -0.037 0.000 0.249 300 A C 0.646 178.266 177.584 0.060 0.000 1.083 300 A CA 0.180 52.266 52.037 0.083 0.000 0.768 300 A CB 0.321 19.389 19.000 0.113 0.000 1.017 300 A HN 0.050 nan 8.150 nan 0.000 0.496 301 K N 0.797 121.229 120.400 0.053 0.000 2.425 301 K HA 0.152 4.450 4.320 -0.037 0.000 0.201 301 K C 0.352 176.978 176.600 0.042 0.000 1.128 301 K CA 1.018 57.330 56.287 0.041 0.000 1.000 301 K CB 0.383 32.903 32.500 0.034 0.000 0.961 301 K HN 0.844 nan 8.250 nan 0.000 0.555 302 S N -0.306 115.426 115.700 0.053 0.000 2.685 302 S HA 0.720 5.168 4.470 -0.037 0.000 0.282 302 S C -0.850 173.795 174.600 0.075 0.000 1.159 302 S CA -0.848 57.385 58.200 0.056 0.000 0.833 302 S CB 2.039 65.269 63.200 0.050 0.000 1.151 302 S HN 0.081 nan 8.310 nan 0.000 0.485 303 I N 0.756 121.379 120.570 0.087 0.000 2.827 303 I HA 0.623 4.771 4.170 -0.037 0.000 0.298 303 I C -1.581 174.625 176.117 0.149 0.000 1.235 303 I CA -0.952 60.430 61.300 0.137 0.000 1.021 303 I CB 2.055 40.124 38.000 0.115 0.000 1.259 303 I HN 0.666 nan 8.210 nan 0.000 0.427 304 V N 5.492 125.526 119.914 0.199 0.000 2.716 304 V HA 0.949 5.047 4.120 -0.037 0.000 0.304 304 V C 0.475 176.677 176.094 0.180 0.000 1.053 304 V CA 0.501 62.882 62.300 0.136 0.000 0.984 304 V CB 1.137 32.999 31.823 0.065 0.000 1.021 304 V HN 1.129 nan 8.190 nan 0.000 0.467 305 G N 2.634 111.495 108.800 0.102 0.000 2.612 305 G HA2 -0.036 3.902 3.960 -0.037 0.000 0.686 305 G HA3 -0.036 3.902 3.960 -0.037 0.000 0.686 305 G C 0.066 175.027 174.900 0.101 0.000 1.274 305 G CA -0.073 45.087 45.100 0.101 0.000 0.849 305 G HN 1.410 nan 8.290 nan 0.000 0.595 306 T N -2.659 111.942 114.554 0.079 0.000 3.129 306 T HA 0.465 4.792 4.350 -0.037 0.000 0.267 306 T C 1.572 176.304 174.700 0.053 0.000 1.018 306 T CA 1.391 63.523 62.100 0.054 0.000 0.903 306 T CB 0.554 69.441 68.868 0.032 0.000 1.067 306 T HN 0.670 nan 8.240 nan 0.000 0.549 307 T N 2.335 116.948 114.554 0.097 0.000 2.824 307 T HA 0.561 4.888 4.350 -0.037 0.000 0.238 307 T C 1.091 175.800 174.700 0.016 0.000 1.067 307 T CA 0.670 62.820 62.100 0.083 0.000 1.286 307 T CB -0.405 68.571 68.868 0.181 0.000 0.980 307 T HN 0.647 nan 8.240 nan 0.000 0.414 308 A N 1.336 124.177 122.820 0.036 0.000 2.269 308 A HA 0.692 4.990 4.320 -0.037 0.000 0.327 308 A C 0.310 177.863 177.584 -0.051 0.000 1.112 308 A CA -0.635 51.347 52.037 -0.092 0.000 0.865 308 A CB 0.707 19.646 19.000 -0.100 0.000 1.227 308 A HN 0.522 nan 8.150 nan 0.000 0.498 309 S N -0.209 115.459 115.700 -0.053 0.000 2.672 309 S HA 0.360 4.808 4.470 -0.037 0.000 0.276 309 S C 0.887 175.483 174.600 -0.007 0.000 1.207 309 S CA -0.177 58.017 58.200 -0.009 0.000 1.002 309 S CB 0.848 64.050 63.200 0.003 0.000 0.998 309 S HN 1.260 nan 8.310 nan 0.000 0.542 310 L N 0.780 122.005 121.223 0.003 0.000 2.083 310 L HA -0.006 4.312 4.340 -0.037 0.000 0.209 310 L C 2.568 179.448 176.870 0.017 0.000 1.083 310 L CA 2.048 56.889 54.840 0.002 0.000 0.752 310 L CB -1.227 40.849 42.059 0.029 0.000 0.899 310 L HN 0.930 nan 8.230 nan 0.000 0.433 311 Q N -1.577 118.246 119.800 0.037 0.000 2.119 311 Q HA -0.256 4.061 4.340 -0.037 0.000 0.201 311 Q C 2.112 178.139 176.000 0.045 0.000 0.972 311 Q CA 1.943 57.776 55.803 0.049 0.000 0.847 311 Q CB -0.631 28.134 28.738 0.044 0.000 0.903 311 Q HN 0.667 nan 8.270 nan 0.000 0.433 312 Y N -0.447 119.799 120.300 -0.090 0.000 2.114 312 Y HA -0.235 4.292 4.550 -0.039 0.000 0.284 312 Y C 1.758 177.520 175.900 -0.231 0.000 1.143 312 Y CA 1.939 59.957 58.100 -0.136 0.000 1.135 312 Y CB -0.128 38.243 38.460 -0.147 0.000 0.980 312 Y HN 0.120 nan 8.280 nan 0.000 0.499 313 M N 0.559 120.020 119.600 -0.231 0.000 2.159 313 M HA -0.205 4.253 4.480 -0.037 0.000 0.263 313 M C 1.894 177.975 176.300 -0.365 0.000 1.063 313 M CA 1.638 56.617 55.300 -0.535 0.000 1.110 313 M CB -1.084 31.151 32.600 -0.608 0.000 1.374 313 M HN 0.269 nan 8.290 nan 0.000 0.411 314 K N 0.421 120.781 120.400 -0.066 0.000 2.097 314 K HA -0.159 4.139 4.320 -0.037 0.000 0.206 314 K C 1.725 178.357 176.600 0.054 0.000 1.049 314 K CA 1.507 57.890 56.287 0.160 0.000 0.933 314 K CB -0.421 32.261 32.500 0.304 0.000 0.717 314 K HN 0.439 nan 8.250 nan 0.000 0.442 315 N N 1.283 119.935 118.700 -0.080 0.000 2.216 315 N HA -0.122 4.596 4.740 -0.037 0.000 0.183 315 N C 1.762 177.085 175.510 -0.312 0.000 1.017 315 N CA 1.118 54.090 53.050 -0.130 0.000 0.861 315 N CB -0.406 37.993 38.487 -0.148 0.000 0.986 315 N HN -0.063 nan 8.380 nan 0.000 0.428 316 V N 0.728 120.307 119.914 -0.559 0.000 2.287 316 V HA -0.203 3.895 4.120 -0.037 0.000 0.248 316 V C 1.898 177.670 176.094 -0.536 0.000 1.053 316 V CA 1.667 63.561 62.300 -0.677 0.000 1.027 316 V CB -0.815 30.403 31.823 -1.009 0.000 0.646 316 V HN 0.153 nan 8.190 nan 0.000 0.447 317 F N 0.098 119.931 119.950 -0.195 0.000 2.558 317 F HA 0.039 4.539 4.527 -0.044 0.000 0.298 317 F C 2.182 177.864 175.800 -0.197 0.000 1.119 317 F CA 0.911 58.826 58.000 -0.141 0.000 1.451 317 F CB -0.584 38.466 39.000 0.083 0.000 1.091 317 F HN 0.104 nan 8.300 nan 0.000 0.563 318 K N 1.036 121.324 120.400 -0.187 0.000 2.062 318 K HA -0.153 4.145 4.320 -0.037 0.000 0.205 318 K C 1.636 178.153 176.600 -0.139 0.000 1.051 318 K CA 1.559 57.650 56.287 -0.326 0.000 0.941 318 K CB -0.031 32.258 32.500 -0.352 0.000 0.719 318 K HN 0.281 nan 8.250 nan 0.000 0.440 319 E N 0.629 120.753 120.200 -0.127 0.000 2.107 319 E HA -0.173 4.154 4.350 -0.037 0.000 0.191 319 E C 2.034 178.600 176.600 -0.058 0.000 0.982 319 E CA 0.915 57.269 56.400 -0.077 0.000 0.809 319 E CB 0.024 29.665 29.700 -0.098 0.000 0.756 319 E HN 0.265 nan 8.360 nan 0.000 0.459 320 K N 0.681 120.996 120.400 -0.142 0.000 1.984 320 K HA -0.147 4.151 4.320 -0.037 0.000 0.209 320 K C 1.382 177.871 176.600 -0.184 0.000 1.046 320 K CA 1.300 57.450 56.287 -0.228 0.000 0.934 320 K CB -0.081 32.101 32.500 -0.530 0.000 0.717 320 K HN 0.114 nan 8.250 nan 0.000 0.438 321 Y N 0.848 121.158 120.300 0.017 0.000 2.490 321 Y HA 0.246 4.772 4.550 -0.039 0.000 0.281 321 Y C 0.194 176.183 175.900 0.148 0.000 1.174 321 Y CA 0.144 58.250 58.100 0.009 0.000 1.295 321 Y CB -0.056 38.206 38.460 -0.330 0.000 1.062 321 Y HN 0.058 nan 8.280 nan 0.000 0.522 322 L N 0.154 121.482 121.223 0.174 0.000 3.597 322 L HA -0.283 4.034 4.340 -0.037 0.000 0.440 322 L C -0.632 176.330 176.870 0.154 0.000 1.277 322 L CA -0.006 54.925 54.840 0.152 0.000 0.852 322 L CB -1.891 40.282 42.059 0.191 0.000 1.708 322 L HN 0.184 nan 8.230 nan 0.000 0.885 323 L N -0.514 120.750 121.223 0.068 0.000 2.439 323 L HA 0.257 4.575 4.340 -0.037 0.000 0.269 323 L C 1.129 178.058 176.870 0.098 0.000 1.179 323 L CA 0.197 55.060 54.840 0.039 0.000 0.828 323 L CB 1.105 43.049 42.059 -0.191 0.000 1.106 323 L HN 0.122 nan 8.230 nan 0.000 0.467 324 S N 1.298 117.094 115.700 0.159 0.000 2.562 324 S HA 0.273 4.720 4.470 -0.037 0.000 0.275 324 S C -0.334 174.437 174.600 0.285 0.000 1.281 324 S CA -0.538 57.773 58.200 0.184 0.000 1.045 324 S CB 1.093 64.382 63.200 0.148 0.000 0.962 324 S HN 0.558 nan 8.310 nan 0.000 0.503 325 E N 1.948 122.298 120.200 0.251 0.000 2.256 325 E HA 0.308 4.635 4.350 -0.037 0.000 0.268 325 E C -1.166 175.486 176.600 0.086 0.000 0.877 325 E CA -0.788 55.746 56.400 0.223 0.000 0.757 325 E CB 1.024 30.904 29.700 0.301 0.000 1.183 325 E HN 0.682 nan 8.360 nan 0.000 0.418 326 D N 1.679 122.094 120.400 0.026 0.000 2.469 326 D HA 0.045 4.663 4.640 -0.037 0.000 0.278 326 D C 1.312 177.603 176.300 -0.015 0.000 1.231 326 D CA 0.314 54.320 54.000 0.009 0.000 1.075 326 D CB 0.038 40.839 40.800 0.002 0.000 1.121 326 D HN 0.438 nan 8.370 nan 0.000 0.571 327 T N -3.227 111.319 114.554 -0.013 0.000 2.857 327 T HA -0.140 4.188 4.350 -0.037 0.000 0.266 327 T C 1.792 176.469 174.700 -0.038 0.000 1.048 327 T CA 1.396 63.484 62.100 -0.018 0.000 1.139 327 T CB -1.012 67.850 68.868 -0.010 0.000 0.874 327 T HN 0.430 nan 8.240 nan 0.000 0.455 328 S N 0.696 116.368 115.700 -0.047 0.000 2.603 328 S HA 0.364 4.811 4.470 -0.037 0.000 0.229 328 S C 1.921 176.458 174.600 -0.105 0.000 0.972 328 S CA 0.431 58.595 58.200 -0.060 0.000 0.935 328 S CB -0.835 62.335 63.200 -0.050 0.000 0.769 328 S HN 1.385 nan 8.310 nan 0.000 0.536 329 G N 1.192 109.909 108.800 -0.138 0.000 2.157 329 G HA2 -0.288 3.649 3.960 -0.037 0.000 0.248 329 G HA3 -0.288 3.649 3.960 -0.037 0.000 0.248 329 G C -0.076 174.560 174.900 -0.440 0.000 0.979 329 G CA 0.192 45.135 45.100 -0.262 0.000 0.650 329 G HN 0.757 nan 8.290 nan 0.000 0.529 330 K N 0.175 120.416 120.400 -0.264 0.000 2.350 330 K HA 0.528 4.826 4.320 -0.037 0.000 0.279 330 K C -0.315 176.184 176.600 -0.168 0.000 1.027 330 K CA -0.497 55.658 56.287 -0.221 0.000 0.969 330 K CB 0.103 32.554 32.500 -0.081 0.000 0.954 330 K HN -0.058 nan 8.250 nan 0.000 0.474 331 F N 1.306 121.265 119.950 0.014 0.000 2.399 331 F HA 0.339 4.843 4.527 -0.039 0.000 0.328 331 F C 0.498 176.301 175.800 0.005 0.000 1.084 331 F CA -0.388 57.622 58.000 0.017 0.000 1.053 331 F CB 1.788 40.799 39.000 0.020 0.000 1.209 331 F HN 0.637 nan 8.300 nan 0.000 0.502 332 S N -0.267 115.580 115.700 0.245 0.000 2.547 332 S HA 0.702 5.149 4.470 -0.037 0.000 0.270 332 S C -1.647 173.012 174.600 0.098 0.000 1.150 332 S CA -1.014 57.256 58.200 0.117 0.000 0.850 332 S CB 1.258 64.516 63.200 0.097 0.000 1.118 332 S HN 0.303 nan 8.310 nan 0.000 0.461 333 V N 2.238 122.175 119.914 0.038 0.000 2.406 333 V HA 0.348 4.445 4.120 -0.037 0.000 0.272 333 V C -0.091 176.116 176.094 0.189 0.000 1.043 333 V CA -0.381 61.965 62.300 0.077 0.000 0.915 333 V CB 0.950 32.707 31.823 -0.111 0.000 0.988 333 V HN 0.969 nan 8.190 nan 0.000 0.466 334 D N 5.618 126.163 120.400 0.242 0.000 2.346 334 D HA 0.057 4.675 4.640 -0.037 0.000 0.260 334 D C 1.445 177.948 176.300 0.339 0.000 1.252 334 D CA -0.342 53.803 54.000 0.243 0.000 0.895 334 D CB 1.120 42.036 40.800 0.193 0.000 1.097 334 D HN 0.562 nan 8.370 nan 0.000 0.489 335 K N 5.191 125.772 120.400 0.302 0.000 2.113 335 K HA -0.195 4.103 4.320 -0.037 0.000 0.208 335 K C 1.583 178.257 176.600 0.123 0.000 1.047 335 K CA 0.852 57.230 56.287 0.152 0.000 0.928 335 K CB -0.648 31.816 32.500 -0.059 0.000 0.716 335 K HN 0.461 nan 8.250 nan 0.000 0.446 336 L N 0.665 121.957 121.223 0.115 0.000 2.095 336 L HA 0.005 4.323 4.340 -0.037 0.000 0.204 336 L C 2.054 178.992 176.870 0.112 0.000 1.080 336 L CA 1.557 56.447 54.840 0.084 0.000 0.759 336 L CB -0.443 41.650 42.059 0.058 0.000 0.914 336 L HN 0.099 nan 8.230 nan 0.000 0.439 337 K N -0.249 120.245 120.400 0.156 0.000 2.148 337 K HA -0.193 4.105 4.320 -0.037 0.000 0.204 337 K C 1.995 178.711 176.600 0.193 0.000 1.050 337 K CA 1.163 57.543 56.287 0.155 0.000 0.942 337 K CB -0.647 31.957 32.500 0.174 0.000 0.724 337 K HN 0.313 nan 8.250 nan 0.000 0.446 338 F N 2.518 122.563 119.950 0.159 0.000 2.234 338 F HA -0.169 4.335 4.527 -0.038 0.000 0.299 338 F C 1.519 177.382 175.800 0.105 0.000 1.087 338 F CA 1.402 59.505 58.000 0.172 0.000 1.340 338 F CB 0.019 39.161 39.000 0.237 0.000 1.031 338 F HN 0.008 nan 8.300 nan 0.000 0.500 339 D N 0.379 120.779 120.400 -0.000 0.000 2.144 339 D HA -0.163 4.455 4.640 -0.037 0.000 0.200 339 D C 2.114 178.359 176.300 -0.093 0.000 0.978 339 D CA 1.138 55.090 54.000 -0.081 0.000 0.833 339 D CB -0.220 40.584 40.800 0.007 0.000 0.961 339 D HN 0.268 nan 8.370 nan 0.000 0.470 340 K N 0.570 120.936 120.400 -0.058 0.000 1.984 340 K HA -0.112 4.186 4.320 -0.037 0.000 0.209 340 K C 2.059 178.586 176.600 -0.121 0.000 1.046 340 K CA 0.579 56.826 56.287 -0.067 0.000 0.934 340 K CB -0.475 32.009 32.500 -0.027 0.000 0.717 340 K HN -0.023 nan 8.250 nan 0.000 0.438 341 L N 0.211 121.368 121.223 -0.110 0.000 2.042 341 L HA -0.177 4.141 4.340 -0.037 0.000 0.210 341 L C 2.066 178.794 176.870 -0.237 0.000 1.076 341 L CA 1.796 56.553 54.840 -0.138 0.000 0.749 341 L CB -0.803 41.252 42.059 -0.007 0.000 0.893 341 L HN 0.361 nan 8.230 nan 0.000 0.432 342 Y N 0.433 120.451 120.300 -0.471 0.000 2.181 342 Y HA -0.276 4.252 4.550 -0.038 0.000 0.288 342 Y C 2.721 178.434 175.900 -0.312 0.000 1.146 342 Y CA 2.387 60.191 58.100 -0.493 0.000 1.164 342 Y CB -0.169 37.831 38.460 -0.767 0.000 0.982 342 Y HN 0.294 nan 8.280 nan 0.000 0.515 343 K N -0.601 119.691 120.400 -0.180 0.000 2.097 343 K HA -0.231 4.067 4.320 -0.037 0.000 0.205 343 K C 2.110 178.523 176.600 -0.312 0.000 1.050 343 K CA 1.559 57.731 56.287 -0.190 0.000 0.938 343 K CB -0.239 32.198 32.500 -0.104 0.000 0.718 343 K HN 0.304 nan 8.250 nan 0.000 0.442 344 M N 1.203 120.580 119.600 -0.371 0.000 2.059 344 M HA -0.100 4.358 4.480 -0.037 0.000 0.259 344 M C 1.732 177.547 176.300 -0.809 0.000 1.072 344 M CA 1.640 56.586 55.300 -0.590 0.000 1.117 344 M CB -0.307 31.970 32.600 -0.538 0.000 1.320 344 M HN 0.208 nan 8.290 nan 0.000 0.408 345 L N -0.981 119.907 121.223 -0.559 0.000 2.131 345 L HA -0.166 4.152 4.340 -0.037 0.000 0.210 345 L C 2.126 178.925 176.870 -0.119 0.000 1.092 345 L CA 1.746 56.423 54.840 -0.272 0.000 0.759 345 L CB -1.009 40.910 42.059 -0.233 0.000 0.903 345 L HN 0.570 nan 8.230 nan 0.000 0.435 346 T N -5.567 108.777 114.554 -0.351 0.000 2.990 346 T HA 0.100 4.428 4.350 -0.037 0.000 0.249 346 T C 1.421 176.025 174.700 -0.161 0.000 1.039 346 T CA 0.007 61.926 62.100 -0.302 0.000 1.036 346 T CB 0.300 68.781 68.868 -0.644 0.000 0.994 346 T HN 0.293 nan 8.240 nan 0.000 0.489 347 E N -0.032 120.053 120.200 -0.193 0.000 2.421 347 E HA 0.277 4.605 4.350 -0.037 0.000 0.209 347 E C 1.279 177.791 176.600 -0.146 0.000 0.871 347 E CA 0.025 56.348 56.400 -0.127 0.000 1.064 347 E CB 0.324 29.961 29.700 -0.104 0.000 1.075 347 E HN 0.310 nan 8.360 nan 0.000 0.513 348 I N 0.520 120.948 120.570 -0.238 0.000 2.429 348 I HA -0.111 4.036 4.170 -0.037 0.000 0.247 348 I C 0.411 176.427 176.117 -0.168 0.000 1.099 348 I CA 0.729 61.879 61.300 -0.251 0.000 1.422 348 I CB -0.049 37.722 38.000 -0.381 0.000 1.112 348 I HN -0.000 nan 8.210 nan 0.000 0.430 349 Y N 2.635 122.833 120.300 -0.169 0.000 2.640 349 Y HA 0.418 4.946 4.550 -0.037 0.000 0.355 349 Y C 0.810 176.671 175.900 -0.064 0.000 1.088 349 Y CA -1.177 56.840 58.100 -0.138 0.000 1.443 349 Y CB -1.091 37.325 38.460 -0.074 0.000 1.224 349 Y HN 0.093 nan 8.280 nan 0.000 0.516 350 T N -2.116 112.484 114.554 0.076 0.000 2.883 350 T HA 0.298 4.625 4.350 -0.037 0.000 0.301 350 T C 0.802 175.561 174.700 0.098 0.000 1.158 350 T CA -0.945 61.176 62.100 0.035 0.000 1.007 350 T CB 2.091 70.929 68.868 -0.050 0.000 1.186 350 T HN 0.498 nan 8.240 nan 0.000 0.499 351 E N 0.426 120.641 120.200 0.025 0.000 2.077 351 E HA -0.223 4.105 4.350 -0.037 0.000 0.193 351 E C 1.284 177.847 176.600 -0.062 0.000 0.989 351 E CA 1.831 58.265 56.400 0.056 0.000 0.800 351 E CB -0.153 29.586 29.700 0.065 0.000 0.746 351 E HN 0.794 nan 8.360 nan 0.000 0.452 352 D N 0.169 120.394 120.400 -0.292 0.000 2.103 352 D HA -0.193 4.424 4.640 -0.037 0.000 0.190 352 D C 1.750 177.984 176.300 -0.111 0.000 0.997 352 D CA 1.624 55.457 54.000 -0.278 0.000 0.833 352 D CB -0.165 40.430 40.800 -0.342 0.000 0.961 352 D HN 0.123 nan 8.370 nan 0.000 0.447 353 N N -0.669 117.970 118.700 -0.103 0.000 2.205 353 N HA -0.156 4.562 4.740 -0.037 0.000 0.186 353 N C 1.687 177.167 175.510 -0.051 0.000 1.015 353 N CA 0.618 53.627 53.050 -0.067 0.000 0.862 353 N CB -0.454 37.953 38.487 -0.133 0.000 0.986 353 N HN 0.275 nan 8.380 nan 0.000 0.429 354 F N 0.742 120.632 119.950 -0.101 0.000 2.146 354 F HA -0.070 4.434 4.527 -0.037 0.000 0.298 354 F C 2.364 178.085 175.800 -0.132 0.000 1.096 354 F CA 0.521 58.368 58.000 -0.255 0.000 1.275 354 F CB -0.595 38.265 39.000 -0.233 0.000 1.008 354 F HN -0.182 nan 8.300 nan 0.000 0.480 355 V N 0.204 120.235 119.914 0.194 0.000 2.392 355 V HA -0.323 3.774 4.120 -0.037 0.000 0.249 355 V C 2.240 178.417 176.094 0.140 0.000 1.059 355 V CA 1.846 64.266 62.300 0.200 0.000 1.051 355 V CB -0.570 31.301 31.823 0.081 0.000 0.658 355 V HN 0.303 nan 8.190 nan 0.000 0.455 356 K N -0.809 119.630 120.400 0.065 0.000 2.026 356 K HA -0.138 4.160 4.320 -0.037 0.000 0.208 356 K C 2.061 178.640 176.600 -0.034 0.000 1.048 356 K CA 1.619 57.903 56.287 -0.005 0.000 0.929 356 K CB -0.340 32.110 32.500 -0.083 0.000 0.713 356 K HN 0.375 nan 8.250 nan 0.000 0.439 357 F N -0.017 119.830 119.950 -0.171 0.000 2.234 357 F HA -0.107 4.398 4.527 -0.036 0.000 0.299 357 F C 1.899 177.660 175.800 -0.064 0.000 1.087 357 F CA 1.033 58.916 58.000 -0.196 0.000 1.340 357 F CB -0.224 38.542 39.000 -0.389 0.000 1.031 357 F HN -0.071 nan 8.300 nan 0.000 0.500 358 F N 0.083 120.182 119.950 0.249 0.000 2.456 358 F HA 0.035 4.540 4.527 -0.038 0.000 0.298 358 F C 1.034 176.918 175.800 0.140 0.000 1.104 358 F CA 0.212 58.317 58.000 0.175 0.000 1.435 358 F CB -0.832 38.263 39.000 0.159 0.000 1.078 358 F HN -0.239 nan 8.300 nan 0.000 0.546 359 K N -0.340 120.236 120.400 0.294 0.000 3.096 359 K HA -0.134 4.164 4.320 -0.037 0.000 0.266 359 K C -0.494 176.312 176.600 0.343 0.000 1.043 359 K CA 0.728 57.169 56.287 0.257 0.000 0.758 359 K CB -1.978 30.649 32.500 0.212 0.000 1.260 359 K HN 0.220 nan 8.250 nan 0.000 0.481 360 V N -3.249 116.798 119.914 0.222 0.000 3.166 360 V HA 0.750 4.848 4.120 -0.037 0.000 0.317 360 V C 0.053 175.902 176.094 -0.407 0.000 1.136 360 V CA -1.407 60.927 62.300 0.055 0.000 1.035 360 V CB 1.875 33.770 31.823 0.121 0.000 1.110 360 V HN 0.090 nan 8.190 nan 0.000 0.450 361 L N 2.547 123.298 121.223 -0.788 0.000 2.312 361 L HA 0.678 4.995 4.340 -0.037 0.000 0.281 361 L C -0.322 176.464 176.870 -0.140 0.000 1.070 361 L CA 0.579 54.946 54.840 -0.788 0.000 0.805 361 L CB 0.860 42.247 42.059 -1.120 0.000 1.174 361 L HN 1.060 nan 8.230 nan 0.000 0.434 362 N N 0.892 119.526 118.700 -0.110 0.000 2.525 362 N HA 0.488 5.206 4.740 -0.037 0.000 0.270 362 N C -1.412 173.881 175.510 -0.361 0.000 1.321 362 N CA -0.873 52.025 53.050 -0.254 0.000 0.797 362 N CB 1.636 40.061 38.487 -0.104 0.000 1.529 362 N HN 0.548 nan 8.380 nan 0.000 0.491 363 R N 1.089 121.176 120.500 -0.688 0.000 2.698 363 R HA 0.148 4.466 4.340 -0.037 0.000 0.266 363 R C 0.118 176.453 176.300 0.058 0.000 1.026 363 R CA -0.122 55.778 56.100 -0.332 0.000 1.102 363 R CB 0.394 30.507 30.300 -0.312 0.000 0.978 363 R HN 0.429 nan 8.270 nan 0.000 0.436 364 K N 0.944 121.428 120.400 0.141 0.000 2.305 364 K HA 0.056 4.353 4.320 -0.037 0.000 0.199 364 K C -0.001 176.802 176.600 0.338 0.000 1.047 364 K CA 0.824 57.244 56.287 0.222 0.000 0.976 364 K CB 0.357 32.966 32.500 0.182 0.000 0.765 364 K HN 0.697 nan 8.250 nan 0.000 0.474 365 T N -0.703 113.964 114.554 0.189 0.000 2.933 365 T HA 0.137 4.465 4.350 -0.037 0.000 0.305 365 T C 0.083 174.424 174.700 -0.599 0.000 1.092 365 T CA -0.670 61.412 62.100 -0.030 0.000 1.008 365 T CB 1.507 70.412 68.868 0.062 0.000 1.102 365 T HN 0.044 nan 8.240 nan 0.000 0.469 366 Y N 2.306 121.642 120.300 -1.606 0.000 2.315 366 Y HA -0.088 4.439 4.550 -0.037 0.000 0.288 366 Y C 1.675 177.281 175.900 -0.489 0.000 1.154 366 Y CA 1.523 58.863 58.100 -1.266 0.000 1.229 366 Y CB -0.497 37.365 38.460 -0.996 0.000 0.980 366 Y HN 0.600 nan 8.280 nan 0.000 0.540 367 L N -0.204 120.901 121.223 -0.196 0.000 2.313 367 L HA -0.116 4.202 4.340 -0.037 0.000 0.214 367 L C 0.888 177.767 176.870 0.014 0.000 1.119 367 L CA 0.315 55.130 54.840 -0.042 0.000 0.809 367 L CB -0.762 41.342 42.059 0.075 0.000 0.933 367 L HN 0.082 nan 8.230 nan 0.000 0.449 368 N N 1.491 120.167 118.700 -0.039 0.000 2.411 368 N HA -0.059 4.659 4.740 -0.037 0.000 0.282 368 N C -0.101 175.473 175.510 0.107 0.000 1.322 368 N CA 0.232 53.330 53.050 0.079 0.000 0.943 368 N CB 0.039 38.552 38.487 0.043 0.000 1.266 368 N HN -0.107 nan 8.380 nan 0.000 0.486 369 F N 1.392 121.318 119.950 -0.039 0.000 2.657 369 F HA -0.086 4.419 4.527 -0.036 0.000 0.347 369 F C 1.420 177.263 175.800 0.071 0.000 1.180 369 F CA 0.509 58.501 58.000 -0.013 0.000 1.383 369 F CB 0.374 39.388 39.000 0.024 0.000 1.077 369 F HN 0.339 nan 8.300 nan 0.000 0.622 370 D N 1.891 122.444 120.400 0.255 0.000 2.192 370 D HA 0.173 4.791 4.640 -0.037 0.000 0.246 370 D C 0.700 177.281 176.300 0.468 0.000 1.042 370 D CA -0.484 53.733 54.000 0.362 0.000 0.847 370 D CB 1.840 42.878 40.800 0.398 0.000 1.186 370 D HN 0.266 nan 8.370 nan 0.000 0.461 371 K N 0.842 121.413 120.400 0.286 0.000 1.995 371 K HA 0.160 4.458 4.320 -0.037 0.000 0.207 371 K C 0.805 177.224 176.600 -0.302 0.000 1.041 371 K CA 0.630 56.975 56.287 0.098 0.000 0.942 371 K CB -0.122 32.404 32.500 0.043 0.000 0.731 371 K HN 0.490 nan 8.250 nan 0.000 0.439 372 A N 0.146 122.679 122.820 -0.479 0.000 2.525 372 A HA 0.637 4.935 4.320 -0.037 0.000 0.291 372 A C -1.211 175.811 177.584 -0.936 0.000 1.268 372 A CA -0.655 50.769 52.037 -1.021 0.000 0.712 372 A CB 1.382 19.870 19.000 -0.853 0.000 1.320 372 A HN -0.090 nan 8.150 nan 0.000 0.456 373 V N -0.107 119.173 119.914 -1.055 0.000 2.604 373 V HA 0.698 4.795 4.120 -0.037 0.000 0.305 373 V C -1.283 174.273 176.094 -0.897 0.000 1.043 373 V CA -0.295 61.522 62.300 -0.805 0.000 0.888 373 V CB 1.045 32.492 31.823 -0.626 0.000 0.995 373 V HN 0.643 nan 8.190 nan 0.000 0.429 374 F N 1.875 121.715 119.950 -0.183 0.000 2.561 374 F HA 0.730 5.234 4.527 -0.037 0.000 0.321 374 F C 0.036 175.781 175.800 -0.093 0.000 1.065 374 F CA -1.057 56.889 58.000 -0.089 0.000 0.934 374 F CB 1.913 40.943 39.000 0.050 0.000 1.215 374 F HN 0.313 nan 8.300 nan 0.000 0.471 375 K N 3.136 123.558 120.400 0.037 0.000 2.156 375 K HA 0.730 5.028 4.320 -0.037 0.000 0.271 375 K C -1.004 175.492 176.600 -0.173 0.000 0.995 375 K CA -0.325 55.800 56.287 -0.270 0.000 0.890 375 K CB 0.553 32.894 32.500 -0.264 0.000 1.073 375 K HN 0.650 nan 8.250 nan 0.000 0.454 376 I N -0.508 119.905 120.570 -0.261 0.000 3.264 376 I HA 0.643 4.791 4.170 -0.037 0.000 0.315 376 I C -1.128 174.879 176.117 -0.183 0.000 1.154 376 I CA -1.103 60.089 61.300 -0.179 0.000 0.962 376 I CB 2.446 40.429 38.000 -0.029 0.000 1.265 376 I HN 0.442 nan 8.210 nan 0.000 0.463 377 N N 1.894 120.515 118.700 -0.132 0.000 2.581 377 N HA 0.396 5.114 4.740 -0.037 0.000 0.279 377 N C -0.666 174.768 175.510 -0.127 0.000 1.124 377 N CA -0.362 52.613 53.050 -0.124 0.000 0.833 377 N CB 1.637 40.067 38.487 -0.094 0.000 1.338 377 N HN 0.751 nan 8.380 nan 0.000 0.533 378 I N 2.790 123.225 120.570 -0.226 0.000 3.603 378 I HA 0.061 4.209 4.170 -0.037 0.000 0.297 378 I C 1.797 177.795 176.117 -0.198 0.000 1.269 378 I CA 0.439 61.510 61.300 -0.382 0.000 1.361 378 I CB 0.327 37.881 38.000 -0.744 0.000 1.063 378 I HN 0.383 nan 8.210 nan 0.000 0.448 379 V N 1.301 121.141 119.914 -0.123 0.000 2.261 379 V HA -0.100 3.998 4.120 -0.037 0.000 0.246 379 V C -1.299 174.780 176.094 -0.024 0.000 1.047 379 V CA 1.072 63.333 62.300 -0.064 0.000 1.015 379 V CB -1.658 30.136 31.823 -0.049 0.000 0.642 379 V HN 0.265 nan 8.190 nan 0.000 0.446 380 P HA 0.021 nan 4.420 nan 0.000 0.267 380 P C 0.612 177.929 177.300 0.027 0.000 1.209 380 P CA 0.460 63.563 63.100 0.005 0.000 0.763 380 P CB 0.367 32.068 31.700 0.001 0.000 0.816 381 K N 3.275 123.694 120.400 0.032 0.000 2.280 381 K HA -0.109 4.189 4.320 -0.037 0.000 0.202 381 K C 1.214 177.843 176.600 0.047 0.000 1.047 381 K CA 1.314 57.628 56.287 0.045 0.000 0.942 381 K CB -0.158 32.366 32.500 0.040 0.000 0.739 381 K HN 0.357 nan 8.250 nan 0.000 0.457 382 V N -1.374 118.564 119.914 0.040 0.000 3.573 382 V HA 0.026 4.123 4.120 -0.037 0.000 0.270 382 V C 1.023 177.152 176.094 0.059 0.000 1.221 382 V CA 0.898 63.223 62.300 0.042 0.000 1.163 382 V CB -0.327 31.514 31.823 0.030 0.000 0.847 382 V HN 0.238 nan 8.190 nan 0.000 0.468 383 N N -0.964 117.780 118.700 0.074 0.000 2.463 383 N HA 0.207 4.925 4.740 -0.037 0.000 0.183 383 N C -0.409 175.218 175.510 0.196 0.000 1.064 383 N CA 0.497 53.620 53.050 0.120 0.000 0.879 383 N CB 1.017 39.552 38.487 0.081 0.000 1.148 383 N HN 0.676 nan 8.380 nan 0.000 0.451 384 Y N 0.196 120.449 120.300 -0.078 0.000 2.521 384 Y HA 0.323 4.851 4.550 -0.037 0.000 0.326 384 Y C -1.272 174.549 175.900 -0.132 0.000 1.176 384 Y CA -1.028 56.950 58.100 -0.205 0.000 1.079 384 Y CB 0.979 39.158 38.460 -0.468 0.000 1.341 384 Y HN -0.056 nan 8.280 nan 0.000 0.456 385 T N 2.531 116.955 114.554 -0.217 0.000 2.906 385 T HA 0.453 4.781 4.350 -0.037 0.000 0.295 385 T C 0.846 175.439 174.700 -0.179 0.000 1.075 385 T CA -0.703 61.353 62.100 -0.073 0.000 1.005 385 T CB 1.370 70.236 68.868 -0.004 0.000 1.136 385 T HN 0.652 nan 8.240 nan 0.000 0.498 386 I N -0.093 120.450 120.570 -0.045 0.000 2.248 386 I HA -0.183 3.964 4.170 -0.037 0.000 0.248 386 I C 1.692 177.661 176.117 -0.248 0.000 1.107 386 I CA 1.788 63.007 61.300 -0.134 0.000 1.373 386 I CB -0.297 37.614 38.000 -0.149 0.000 1.055 386 I HN 0.694 nan 8.210 nan 0.000 0.418 387 Y N -0.248 120.037 120.300 -0.024 0.000 2.436 387 Y HA -0.064 4.464 4.550 -0.037 0.000 0.288 387 Y C 1.972 177.851 175.900 -0.036 0.000 1.112 387 Y CA 0.624 58.728 58.100 0.008 0.000 1.220 387 Y CB 0.176 38.656 38.460 0.032 0.000 1.073 387 Y HN 0.141 nan 8.280 nan 0.000 0.552 388 D N -1.664 118.739 120.400 0.005 0.000 2.454 388 D HA 0.208 4.826 4.640 -0.037 0.000 0.214 388 D C 1.623 177.771 176.300 -0.255 0.000 1.088 388 D CA 1.061 55.029 54.000 -0.055 0.000 0.855 388 D CB 0.620 41.412 40.800 -0.013 0.000 1.025 388 D HN 0.350 nan 8.370 nan 0.000 0.502 389 G N 1.557 109.959 108.800 -0.663 0.000 2.536 389 G HA2 -0.360 3.578 3.960 -0.037 0.000 0.277 389 G HA3 -0.360 3.578 3.960 -0.037 0.000 0.277 389 G C 0.542 174.820 174.900 -1.036 0.000 1.155 389 G CA 0.202 44.458 45.100 -1.406 0.000 0.960 389 G HN 0.209 nan 8.290 nan 0.000 0.544 390 F N 2.330 122.153 119.950 -0.212 0.000 2.698 390 F HA 0.279 4.784 4.527 -0.037 0.000 0.295 390 F C 1.727 177.563 175.800 0.060 0.000 1.124 390 F CA 0.612 58.653 58.000 0.069 0.000 1.426 390 F CB 0.142 39.304 39.000 0.269 0.000 1.120 390 F HN 0.147 nan 8.300 nan 0.000 0.583 391 N N 2.181 120.997 118.700 0.194 0.000 3.303 391 N HA 0.122 4.840 4.740 -0.037 0.000 0.304 391 N C -0.414 175.144 175.510 0.080 0.000 1.302 391 N CA 0.085 53.231 53.050 0.158 0.000 1.213 391 N CB -0.333 38.263 38.487 0.181 0.000 1.481 391 N HN 0.186 nan 8.380 nan 0.000 0.546 392 L N 1.311 122.577 121.223 0.073 0.000 2.628 392 L HA -0.049 4.269 4.340 -0.037 0.000 0.274 392 L C 1.494 178.386 176.870 0.037 0.000 1.209 392 L CA 0.013 54.879 54.840 0.043 0.000 0.930 392 L CB -0.167 41.922 42.059 0.051 0.000 1.183 392 L HN 0.264 nan 8.230 nan 0.000 0.492 393 R N 3.834 124.350 120.500 0.027 0.000 2.774 393 R HA 0.090 4.407 4.340 -0.037 0.000 0.269 393 R C 0.287 176.595 176.300 0.014 0.000 1.068 393 R CA -0.482 55.628 56.100 0.017 0.000 1.180 393 R CB 0.156 30.462 30.300 0.010 0.000 1.077 393 R HN 0.726 nan 8.270 nan 0.000 0.513 394 N N -1.176 117.528 118.700 0.007 0.000 2.753 394 N HA -0.187 4.531 4.740 -0.037 0.000 0.251 394 N C -0.751 174.766 175.510 0.011 0.000 1.097 394 N CA 1.895 54.948 53.050 0.006 0.000 0.786 394 N CB -1.416 37.074 38.487 0.005 0.000 1.137 394 N HN 0.953 nan 8.380 nan 0.000 0.566 395 T N -3.501 111.062 114.554 0.016 0.000 2.812 395 T HA 0.412 4.740 4.350 -0.037 0.000 0.294 395 T C 1.121 175.834 174.700 0.021 0.000 1.159 395 T CA -0.303 61.810 62.100 0.021 0.000 1.008 395 T CB 1.340 70.228 68.868 0.033 0.000 1.289 395 T HN 0.018 nan 8.240 nan 0.000 0.514 396 N N 0.464 119.179 118.700 0.024 0.000 2.459 396 N HA -0.065 4.653 4.740 -0.037 0.000 0.181 396 N C 1.385 176.917 175.510 0.037 0.000 1.046 396 N CA 0.506 53.570 53.050 0.023 0.000 0.904 396 N CB -0.567 37.934 38.487 0.022 0.000 0.964 396 N HN 0.415 nan 8.380 nan 0.000 0.444 397 L N 1.213 122.469 121.223 0.054 0.000 2.201 397 L HA 0.081 4.398 4.340 -0.037 0.000 0.212 397 L C 2.274 179.191 176.870 0.078 0.000 1.105 397 L CA 0.815 55.707 54.840 0.087 0.000 0.775 397 L CB -1.040 41.086 42.059 0.111 0.000 0.913 397 L HN 0.282 nan 8.230 nan 0.000 0.440 398 A N -1.041 121.805 122.820 0.044 0.000 2.265 398 A HA 0.527 4.825 4.320 -0.037 0.000 0.213 398 A C 0.963 178.528 177.584 -0.033 0.000 1.255 398 A CA 0.596 52.644 52.037 0.018 0.000 0.862 398 A CB -0.804 18.203 19.000 0.011 0.000 0.852 398 A HN 0.221 nan 8.150 nan 0.000 0.484 399 A N -0.710 122.091 122.820 -0.033 0.000 2.371 399 A HA 0.572 4.869 4.320 -0.037 0.000 0.311 399 A C 0.300 177.822 177.584 -0.104 0.000 1.068 399 A CA -0.629 51.359 52.037 -0.082 0.000 0.744 399 A CB 0.168 19.143 19.000 -0.042 0.000 1.239 399 A HN 0.427 nan 8.150 nan 0.000 0.435 400 N N 0.419 118.981 118.700 -0.230 0.000 2.708 400 N HA -0.218 4.500 4.740 -0.037 0.000 0.251 400 N C -0.529 174.922 175.510 -0.099 0.000 1.017 400 N CA 1.213 54.124 53.050 -0.232 0.000 0.742 400 N CB -1.665 36.808 38.487 -0.024 0.000 0.943 400 N HN 0.910 nan 8.380 nan 0.000 0.539 401 F N -2.788 117.168 119.950 0.012 0.000 3.048 401 F HA -0.306 4.199 4.527 -0.037 0.000 0.269 401 F C 1.256 177.122 175.800 0.110 0.000 0.960 401 F CA 0.252 58.250 58.000 -0.003 0.000 0.909 401 F CB -1.893 36.981 39.000 -0.211 0.000 0.837 401 F HN 0.356 nan 8.300 nan 0.000 0.768 402 N N 0.621 119.456 118.700 0.224 0.000 2.188 402 N HA -0.088 4.630 4.740 -0.037 0.000 0.184 402 N C 2.232 177.875 175.510 0.222 0.000 1.018 402 N CA 1.312 54.490 53.050 0.213 0.000 0.858 402 N CB -0.484 38.076 38.487 0.121 0.000 0.989 402 N HN 0.589 nan 8.380 nan 0.000 0.426 403 G N 0.698 109.645 108.800 0.244 0.000 2.462 403 G HA2 -0.249 3.689 3.960 -0.037 0.000 0.220 403 G HA3 -0.249 3.689 3.960 -0.037 0.000 0.220 403 G C 1.326 176.430 174.900 0.339 0.000 1.121 403 G CA 0.547 45.828 45.100 0.301 0.000 0.758 403 G HN 0.415 nan 8.290 nan 0.000 0.559 404 Q N -0.286 119.700 119.800 0.310 0.000 2.392 404 Q HA 0.080 4.398 4.340 -0.037 0.000 0.203 404 Q C 0.575 176.582 176.000 0.012 0.000 0.917 404 Q CA -0.426 55.485 55.803 0.179 0.000 0.939 404 Q CB 0.254 29.133 28.738 0.236 0.000 1.063 404 Q HN 0.325 nan 8.270 nan 0.000 0.516 405 N N 1.708 120.499 118.700 0.152 0.000 2.405 405 N HA -0.032 4.685 4.740 -0.037 0.000 0.260 405 N C 0.734 176.027 175.510 -0.362 0.000 1.152 405 N CA 0.342 53.325 53.050 -0.111 0.000 0.948 405 N CB 1.177 39.668 38.487 0.008 0.000 1.111 405 N HN 0.134 nan 8.380 nan 0.000 0.485 406 T N 0.763 114.916 114.554 -0.668 0.000 3.007 406 T HA -0.051 4.277 4.350 -0.037 0.000 0.270 406 T C 1.127 175.628 174.700 -0.331 0.000 1.107 406 T CA 0.895 62.565 62.100 -0.717 0.000 1.118 406 T CB 0.156 68.379 68.868 -1.074 0.000 0.889 406 T HN 0.515 nan 8.240 nan 0.000 0.506 407 E N 1.134 121.168 120.200 -0.277 0.000 2.042 407 E HA 0.098 4.426 4.350 -0.037 0.000 0.189 407 E C 2.311 178.852 176.600 -0.098 0.000 0.974 407 E CA 0.749 57.050 56.400 -0.166 0.000 0.806 407 E CB -0.147 29.448 29.700 -0.174 0.000 0.769 407 E HN 0.514 nan 8.360 nan 0.000 0.451 408 I N 1.744 122.261 120.570 -0.088 0.000 2.113 408 I HA -0.206 3.942 4.170 -0.037 0.000 0.238 408 I C 1.862 177.983 176.117 0.006 0.000 1.070 408 I CA 0.915 62.199 61.300 -0.027 0.000 1.332 408 I CB -0.290 37.711 38.000 0.002 0.000 1.044 408 I HN -0.021 nan 8.210 nan 0.000 0.402 409 N N 1.986 120.709 118.700 0.039 0.000 2.410 409 N HA -0.053 4.665 4.740 -0.037 0.000 0.231 409 N C 1.069 176.641 175.510 0.104 0.000 1.172 409 N CA -0.014 53.089 53.050 0.088 0.000 0.849 409 N CB -0.559 38.035 38.487 0.180 0.000 1.116 409 N HN 0.388 nan 8.380 nan 0.000 0.485 410 N N 0.073 118.796 118.700 0.039 0.000 2.247 410 N HA -0.211 4.507 4.740 -0.037 0.000 0.189 410 N C 1.073 176.589 175.510 0.010 0.000 1.009 410 N CA 0.894 53.959 53.050 0.024 0.000 0.872 410 N CB -0.124 38.355 38.487 -0.013 0.000 0.980 410 N HN 0.254 nan 8.380 nan 0.000 0.436 411 M N 0.356 119.947 119.600 -0.016 0.000 2.557 411 M HA 0.075 4.533 4.480 -0.037 0.000 0.259 411 M C 0.852 177.084 176.300 -0.114 0.000 1.086 411 M CA 0.541 55.814 55.300 -0.044 0.000 1.096 411 M CB -0.698 31.885 32.600 -0.029 0.000 1.424 411 M HN 0.210 nan 8.290 nan 0.000 0.488 412 N N -0.609 117.955 118.700 -0.226 0.000 2.203 412 N HA 0.130 4.848 4.740 -0.037 0.000 0.207 412 N C -1.083 173.867 175.510 -0.933 0.000 1.130 412 N CA 0.189 52.925 53.050 -0.522 0.000 0.861 412 N CB 0.809 38.916 38.487 -0.633 0.000 1.005 412 N HN 0.098 nan 8.380 nan 0.000 0.507 413 F N 0.035 119.853 119.950 -0.220 0.000 2.612 413 F HA 0.275 4.779 4.527 -0.037 0.000 0.332 413 F C -0.192 175.554 175.800 -0.090 0.000 1.167 413 F CA -0.702 57.137 58.000 -0.268 0.000 0.970 413 F CB 1.667 40.282 39.000 -0.641 0.000 1.234 413 F HN -0.362 nan 8.300 nan 0.000 0.453 414 T N 3.165 117.824 114.554 0.174 0.000 2.770 414 T HA 0.230 4.558 4.350 -0.037 0.000 0.297 414 T C -0.167 174.682 174.700 0.248 0.000 0.997 414 T CA -0.810 61.382 62.100 0.154 0.000 0.949 414 T CB 0.886 69.777 68.868 0.038 0.000 0.941 414 T HN 0.471 nan 8.240 nan 0.000 0.457 415 K N 3.589 124.154 120.400 0.275 0.000 2.382 415 K HA 0.270 4.567 4.320 -0.037 0.000 0.275 415 K C 0.173 176.694 176.600 -0.132 0.000 1.009 415 K CA -0.180 56.109 56.287 0.003 0.000 0.970 415 K CB 0.403 32.891 32.500 -0.020 0.000 0.934 415 K HN 0.531 nan 8.250 nan 0.000 0.479 416 L N 1.978 123.019 121.223 -0.304 0.000 2.541 416 L HA 0.289 4.606 4.340 -0.037 0.000 0.187 416 L C 0.366 177.115 176.870 -0.201 0.000 1.098 416 L CA -0.057 54.629 54.840 -0.257 0.000 0.846 416 L CB 0.169 41.911 42.059 -0.528 0.000 1.151 416 L HN 0.493 nan 8.230 nan 0.000 0.492 417 K N 0.867 121.079 120.400 -0.315 0.000 2.543 417 K HA 0.356 4.654 4.320 -0.037 0.000 0.255 417 K C -1.780 174.582 176.600 -0.397 0.000 0.934 417 K CA -0.401 55.762 56.287 -0.206 0.000 0.810 417 K CB 2.084 34.583 32.500 -0.001 0.000 1.315 417 K HN -0.077 nan 8.250 nan 0.000 0.433 418 N N 1.799 120.323 118.700 -0.293 0.000 2.473 418 N HA 0.350 5.068 4.740 -0.037 0.000 0.291 418 N C -0.755 174.647 175.510 -0.180 0.000 1.083 418 N CA -0.369 52.457 53.050 -0.373 0.000 0.951 418 N CB 0.390 38.753 38.487 -0.207 0.000 1.164 418 N HN 0.210 nan 8.380 nan 0.000 0.480 419 F N 1.274 121.212 119.950 -0.020 0.000 2.619 419 F HA 0.177 4.682 4.527 -0.037 0.000 0.350 419 F C 1.727 177.544 175.800 0.028 0.000 1.259 419 F CA -0.626 57.384 58.000 0.017 0.000 1.204 419 F CB -1.114 37.913 39.000 0.045 0.000 1.556 419 F HN 0.477 nan 8.300 nan 0.000 0.650 420 T N 1.943 116.595 114.554 0.163 0.000 2.622 420 T HA -0.172 4.155 4.350 -0.037 0.000 0.266 420 T C 0.165 174.924 174.700 0.099 0.000 1.047 420 T CA 1.653 63.810 62.100 0.096 0.000 1.159 420 T CB -0.879 68.026 68.868 0.062 0.000 0.863 420 T HN 0.336 nan 8.240 nan 0.000 0.422 421 P HA 0.102 nan 4.420 nan 0.000 0.213 421 P C 0.789 178.144 177.300 0.091 0.000 1.176 421 P CA 1.560 64.708 63.100 0.081 0.000 0.919 421 P CB -0.310 31.435 31.700 0.075 0.000 0.791 422 G N 0.000 108.888 108.800 0.146 0.000 5.446 422 G HA2 0.000 3.938 3.960 -0.037 0.000 0.244 422 G HA3 0.000 3.938 3.960 -0.037 0.000 0.244 422 G CA 0.000 45.216 45.100 0.193 0.000 0.502 422 G HN 0.000 nan 8.290 nan 0.000 0.925