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 2bcc_1_C DATA FIRST_RESID 2 DATA SEQUENCE APNIRKSHPL LKMINNSLID LPAPSNISAW WNFGSLLAVC LMTQILTGLL DATA SEQUENCE LAMHYTADTS LAFSSVAHTC RNVQYGWLIR NLHANGASFF FICIFLHIGR DATA SEQUENCE GLYYGSYLYK ETWNTGVILL LTLMATAFVG YVLPWGQMSF WGATVITNLF DATA SEQUENCE SAIPYIGHTL VEWAWGGFSV DNPTLTRFFA LHFLLPFAIA GITIIHLTFL DATA SEQUENCE HESGSNNPLG ISSDSDKIPF HPYYSFKDIL GLTLMLTPFL TLALFSPNLL DATA SEQUENCE GDPENFTPAN PLVTPPHIKP EWYFLFAYAI LRSIPNKLGG VLALAASVLI DATA SEQUENCE LFLIPFLHKS KQRTMTFRPL SQTLFWLLVA NLLILTWIGS QPVEHPFIII DATA SEQUENCE GQMASLSYFT ILLILFPTIG TLENKMLNY 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.586 177.584 0.003 0.000 1.274 2 A CA 0.000 52.039 52.037 0.004 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 P HA -0.096 nan 4.420 nan 0.000 0.217 3 P C 1.228 178.532 177.300 0.007 0.000 1.154 3 P CA 1.035 64.137 63.100 0.004 0.000 0.841 3 P CB 0.038 31.741 31.700 0.005 0.000 0.788 4 N N 0.224 118.930 118.700 0.011 0.000 2.184 4 N HA -0.272 4.468 4.740 -0.000 0.000 0.188 4 N C 1.114 176.635 175.510 0.018 0.000 0.923 4 N CA 2.885 55.944 53.050 0.016 0.000 0.897 4 N CB -0.255 38.243 38.487 0.019 0.000 1.060 4 N HN 0.092 nan 8.380 nan 0.000 0.763 5 I N -4.026 116.558 120.570 0.023 0.000 4.610 5 I HA -0.365 3.805 4.170 -0.000 0.000 0.138 5 I C 1.417 177.570 176.117 0.060 0.000 1.609 5 I CA 1.186 62.507 61.300 0.035 0.000 1.264 5 I CB -1.084 36.929 38.000 0.022 0.000 2.286 5 I HN 0.422 nan 8.210 nan 0.000 0.199 6 R N 0.769 121.292 120.500 0.038 0.000 2.334 6 R HA 0.513 4.853 4.340 -0.000 0.000 0.216 6 R C 1.700 178.015 176.300 0.025 0.000 0.905 6 R CA 1.506 57.623 56.100 0.028 0.000 1.064 6 R CB -0.467 29.842 30.300 0.014 0.000 1.046 6 R HN 0.566 nan 8.270 nan 0.000 0.508 7 K N -0.239 120.180 120.400 0.032 0.000 2.502 7 K HA 0.150 4.470 4.320 -0.000 0.000 0.211 7 K C 1.617 178.238 176.600 0.035 0.000 1.259 7 K CA 0.872 57.175 56.287 0.026 0.000 0.983 7 K CB 0.115 32.628 32.500 0.021 0.000 1.054 7 K HN 0.586 nan 8.250 nan 0.000 0.572 8 S N -0.682 115.046 115.700 0.047 0.000 2.572 8 S HA 0.204 4.674 4.470 -0.000 0.000 0.228 8 S C 0.072 174.724 174.600 0.088 0.000 0.963 8 S CA -0.346 57.882 58.200 0.046 0.000 0.939 8 S CB -0.817 62.395 63.200 0.020 0.000 0.804 8 S HN 0.643 nan 8.310 nan 0.000 0.480 9 H N 2.382 121.443 119.070 -0.015 0.000 2.685 9 H HA 0.321 4.877 4.556 -0.000 0.000 0.307 9 H C -1.840 173.476 175.328 -0.021 0.000 1.017 9 H CA -2.517 53.520 56.048 -0.018 0.000 1.237 9 H CB 1.515 31.266 29.762 -0.018 0.000 1.409 9 H HN -0.006 nan 8.280 nan 0.000 0.488 10 P HA -0.270 nan 4.420 nan 0.000 0.221 10 P C 0.948 178.225 177.300 -0.040 0.000 1.151 10 P CA 1.288 64.433 63.100 0.074 0.000 0.843 10 P CB 0.676 32.429 31.700 0.090 0.000 0.778 11 L N -1.966 119.138 121.223 -0.198 0.000 2.356 11 L HA 0.121 4.461 4.340 -0.000 0.000 0.193 11 L C 2.751 179.395 176.870 -0.376 0.000 1.087 11 L CA 0.198 54.848 54.840 -0.316 0.000 0.817 11 L CB -0.848 40.991 42.059 -0.367 0.000 1.035 11 L HN -0.132 nan 8.230 nan 0.000 0.482 12 L N 0.756 121.574 121.223 -0.675 0.000 2.127 12 L HA -0.267 4.073 4.340 -0.000 0.000 0.211 12 L C 2.597 179.377 176.870 -0.150 0.000 1.089 12 L CA 1.495 56.126 54.840 -0.348 0.000 0.757 12 L CB -0.155 41.762 42.059 -0.236 0.000 0.899 12 L HN 0.232 nan 8.230 nan 0.000 0.434 13 K N -0.372 119.967 120.400 -0.102 0.000 2.097 13 K HA -0.204 4.116 4.320 -0.000 0.000 0.206 13 K C 2.061 178.621 176.600 -0.067 0.000 1.049 13 K CA 1.561 57.820 56.287 -0.046 0.000 0.933 13 K CB -0.090 32.402 32.500 -0.014 0.000 0.717 13 K HN 0.295 nan 8.250 nan 0.000 0.442 14 M N 0.562 120.105 119.600 -0.095 0.000 2.082 14 M HA -0.220 4.260 4.480 -0.000 0.000 0.258 14 M C 2.059 178.299 176.300 -0.100 0.000 1.069 14 M CA 1.765 57.006 55.300 -0.098 0.000 1.102 14 M CB -0.378 32.154 32.600 -0.114 0.000 1.336 14 M HN 0.184 nan 8.290 nan 0.000 0.404 15 I N -0.313 120.192 120.570 -0.109 0.000 2.163 15 I HA -0.265 3.904 4.170 -0.000 0.000 0.240 15 I C 1.978 178.039 176.117 -0.093 0.000 1.081 15 I CA 0.992 62.227 61.300 -0.108 0.000 1.353 15 I CB -0.729 37.207 38.000 -0.107 0.000 1.054 15 I HN 0.377 nan 8.210 nan 0.000 0.407 16 N N 1.227 119.885 118.700 -0.071 0.000 2.466 16 N HA -0.112 4.628 4.740 -0.000 0.000 0.211 16 N C 0.631 176.128 175.510 -0.023 0.000 1.256 16 N CA 0.509 53.535 53.050 -0.041 0.000 0.840 16 N CB -0.259 38.212 38.487 -0.027 0.000 1.079 16 N HN 0.363 nan 8.380 nan 0.000 0.466 17 N N -1.313 117.366 118.700 -0.036 0.000 2.036 17 N HA 0.166 4.906 4.740 -0.000 0.000 0.228 17 N C -0.079 175.429 175.510 -0.004 0.000 1.368 17 N CA 0.032 53.075 53.050 -0.013 0.000 0.846 17 N CB 0.646 39.122 38.487 -0.019 0.000 1.145 17 N HN -0.005 nan 8.380 nan 0.000 0.502 18 S N -0.420 115.246 115.700 -0.055 0.000 2.663 18 S HA 0.303 4.773 4.470 -0.000 0.000 0.247 18 S C 0.769 175.188 174.600 -0.302 0.000 1.074 18 S CA 0.018 58.180 58.200 -0.062 0.000 0.955 18 S CB 1.218 64.365 63.200 -0.089 0.000 0.901 18 S HN 0.053 nan 8.310 nan 0.000 0.505 19 L N 0.824 121.858 121.223 -0.315 0.000 3.086 19 L HA 0.572 4.912 4.340 -0.000 0.000 0.274 19 L C -0.580 176.253 176.870 -0.062 0.000 1.184 19 L CA 0.529 55.041 54.840 -0.546 0.000 1.002 19 L CB 0.425 42.290 42.059 -0.324 0.000 1.383 19 L HN 0.143 nan 8.230 nan 0.000 0.582 20 I N -1.512 119.073 120.570 0.025 0.000 2.692 20 I HA 0.349 4.519 4.170 -0.000 0.000 0.293 20 I C -0.211 175.985 176.117 0.131 0.000 1.200 20 I CA -0.623 60.777 61.300 0.166 0.000 1.036 20 I CB 2.159 40.184 38.000 0.041 0.000 1.258 20 I HN -0.101 nan 8.210 nan 0.000 0.421 21 D N 1.569 122.079 120.400 0.182 0.000 2.328 21 D HA -0.198 4.442 4.640 -0.000 0.000 0.167 21 D C 0.141 176.512 176.300 0.118 0.000 1.205 21 D CA 1.047 55.124 54.000 0.128 0.000 1.128 21 D CB -0.714 40.131 40.800 0.075 0.000 1.157 21 D HN 0.342 nan 8.370 nan 0.000 0.468 22 L N 1.871 123.165 121.223 0.119 0.000 2.534 22 L HA 0.310 4.650 4.340 -0.000 0.000 0.271 22 L C -2.198 174.742 176.870 0.117 0.000 1.178 22 L CA -0.974 53.908 54.840 0.070 0.000 0.907 22 L CB 0.152 42.201 42.059 -0.017 0.000 1.164 22 L HN -0.212 nan 8.230 nan 0.000 0.482 23 P HA 0.306 nan 4.420 nan 0.000 0.271 23 P C -1.335 175.961 177.300 -0.005 0.000 1.233 23 P CA -0.050 63.074 63.100 0.040 0.000 0.764 23 P CB 0.949 32.655 31.700 0.010 0.000 0.825 24 A N 5.389 128.208 122.820 -0.001 0.000 2.414 24 A HA 0.711 5.031 4.320 -0.000 0.000 0.306 24 A C -2.787 174.722 177.584 -0.125 0.000 1.054 24 A CA -2.262 49.696 52.037 -0.131 0.000 0.724 24 A CB 0.829 19.651 19.000 -0.297 0.000 1.267 24 A HN 0.276 nan 8.150 nan 0.000 0.418 25 P HA 0.031 nan 4.420 nan 0.000 0.265 25 P C 1.053 178.288 177.300 -0.109 0.000 1.193 25 P CA 0.528 63.526 63.100 -0.171 0.000 0.765 25 P CB 0.886 32.430 31.700 -0.260 0.000 0.823 26 S N 2.175 117.820 115.700 -0.091 0.000 2.382 26 S HA -0.142 4.328 4.470 -0.000 0.000 0.228 26 S C 0.899 175.450 174.600 -0.082 0.000 1.027 26 S CA 0.736 58.876 58.200 -0.100 0.000 0.991 26 S CB -0.897 62.218 63.200 -0.142 0.000 0.823 26 S HN 0.586 nan 8.310 nan 0.000 0.469 27 N N 1.884 120.518 118.700 -0.110 0.000 2.719 27 N HA 0.339 5.079 4.740 -0.000 0.000 0.243 27 N C -1.078 174.315 175.510 -0.195 0.000 1.104 27 N CA -0.191 52.791 53.050 -0.114 0.000 0.981 27 N CB 0.189 38.616 38.487 -0.100 0.000 1.290 27 N HN 0.440 nan 8.380 nan 0.000 0.513 28 I N 1.308 121.814 120.570 -0.107 0.000 2.478 28 I HA 0.124 4.294 4.170 -0.000 0.000 0.287 28 I C 0.293 176.455 176.117 0.074 0.000 1.042 28 I CA -0.593 60.581 61.300 -0.210 0.000 1.067 28 I CB 1.908 39.753 38.000 -0.259 0.000 1.233 28 I HN 0.428 nan 8.210 nan 0.000 0.431 29 S N 4.612 120.428 115.700 0.193 0.000 2.641 29 S HA 0.410 4.880 4.470 -0.000 0.000 0.261 29 S C 1.371 176.218 174.600 0.413 0.000 1.257 29 S CA -0.044 58.365 58.200 0.347 0.000 0.983 29 S CB 1.328 64.809 63.200 0.468 0.000 0.990 29 S HN 0.699 nan 8.310 nan 0.000 0.572 30 A N -0.283 122.747 122.820 0.349 0.000 1.940 30 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 30 A C 1.560 179.178 177.584 0.057 0.000 1.176 30 A CA 1.323 53.439 52.037 0.132 0.000 0.631 30 A CB -1.360 17.671 19.000 0.052 0.000 0.814 30 A HN 0.903 nan 8.150 nan 0.000 0.446 31 W N -1.488 119.998 121.300 0.311 0.000 2.662 31 W HA -0.090 4.570 4.660 -0.000 0.000 0.249 31 W C 1.560 178.137 176.519 0.097 0.000 1.251 31 W CA 0.049 57.569 57.345 0.292 0.000 1.277 31 W CB -0.352 29.241 29.460 0.222 0.000 1.140 31 W HN 0.512 nan 8.180 nan 0.000 0.645 32 W N -0.872 120.512 121.300 0.141 0.000 3.103 32 W HA 0.042 4.702 4.660 -0.000 0.000 0.325 32 W C 0.956 177.502 176.519 0.044 0.000 1.170 32 W CA -0.007 57.399 57.345 0.101 0.000 1.712 32 W CB -0.404 29.080 29.460 0.040 0.000 1.068 32 W HN -0.103 nan 8.180 nan 0.000 0.592 33 N N 0.600 119.316 118.700 0.026 0.000 2.216 33 N HA -0.114 4.626 4.740 -0.000 0.000 0.183 33 N C 0.170 175.524 175.510 -0.260 0.000 1.017 33 N CA 0.901 53.850 53.050 -0.168 0.000 0.861 33 N CB -0.515 37.741 38.487 -0.386 0.000 0.986 33 N HN -0.225 nan 8.380 nan 0.000 0.428 34 F N 0.031 119.955 119.950 -0.043 0.000 2.557 34 F HA 0.314 4.841 4.527 -0.000 0.000 0.384 34 F C 1.607 177.326 175.800 -0.134 0.000 1.057 34 F CA 0.533 58.460 58.000 -0.122 0.000 1.169 34 F CB 0.205 39.150 39.000 -0.092 0.000 1.070 34 F HN 0.169 nan 8.300 nan 0.000 0.554 35 G N 0.866 109.546 108.800 -0.200 0.000 3.714 35 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.146 35 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.146 35 G C 1.266 176.061 174.900 -0.175 0.000 2.286 35 G CA -0.026 44.889 45.100 -0.308 0.000 1.218 35 G HN 0.559 nan 8.290 nan 0.000 0.362 36 S N 1.445 117.114 115.700 -0.052 0.000 2.383 36 S HA 0.052 4.522 4.470 -0.000 0.000 0.229 36 S C 2.381 176.919 174.600 -0.103 0.000 1.030 36 S CA 1.558 59.742 58.200 -0.026 0.000 1.002 36 S CB -0.438 62.800 63.200 0.062 0.000 0.829 36 S HN 0.429 nan 8.310 nan 0.000 0.467 37 L N 0.876 122.011 121.223 -0.147 0.000 2.005 37 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 37 L C 2.695 179.352 176.870 -0.355 0.000 1.072 37 L CA 1.214 55.945 54.840 -0.182 0.000 0.744 37 L CB -0.805 41.141 42.059 -0.189 0.000 0.895 37 L HN 0.276 nan 8.230 nan 0.000 0.433 38 L N -0.086 120.863 121.223 -0.457 0.000 2.021 38 L HA -0.320 4.020 4.340 -0.000 0.000 0.215 38 L C 2.910 179.427 176.870 -0.588 0.000 1.074 38 L CA 1.575 56.010 54.840 -0.675 0.000 0.760 38 L CB -0.779 40.905 42.059 -0.624 0.000 0.889 38 L HN 0.322 nan 8.230 nan 0.000 0.433 39 A N -0.440 122.174 122.820 -0.343 0.000 1.883 39 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 39 A C 2.284 179.738 177.584 -0.218 0.000 1.186 39 A CA 2.103 54.002 52.037 -0.230 0.000 0.624 39 A CB -0.974 17.950 19.000 -0.126 0.000 0.822 39 A HN 0.231 nan 8.150 nan 0.000 0.444 40 V N -0.575 119.227 119.914 -0.188 0.000 2.324 40 V HA -0.374 3.746 4.120 -0.000 0.000 0.250 40 V C 2.675 178.671 176.094 -0.163 0.000 1.060 40 V CA 2.089 64.313 62.300 -0.127 0.000 1.042 40 V CB -1.364 30.422 31.823 -0.062 0.000 0.650 40 V HN 0.728 nan 8.190 nan 0.000 0.450 41 C N -0.572 118.533 119.300 -0.326 0.000 2.413 41 C HA -0.160 4.300 4.460 -0.000 0.000 0.276 41 C C 2.649 177.529 174.990 -0.184 0.000 1.236 41 C CA 1.081 59.884 59.018 -0.359 0.000 1.735 41 C CB -1.164 26.011 27.740 -0.942 0.000 2.031 41 C HN 0.591 nan 8.230 nan 0.000 0.474 42 L N 0.416 121.482 121.223 -0.262 0.000 2.127 42 L HA -0.161 4.179 4.340 -0.000 0.000 0.211 42 L C 2.360 179.217 176.870 -0.021 0.000 1.089 42 L CA 2.007 56.862 54.840 0.024 0.000 0.757 42 L CB -0.607 41.430 42.059 -0.036 0.000 0.899 42 L HN 0.243 nan 8.230 nan 0.000 0.434 43 M N -1.685 117.881 119.600 -0.056 0.000 2.074 43 M HA -0.119 4.361 4.480 -0.000 0.000 0.258 43 M C 2.214 178.511 176.300 -0.005 0.000 1.083 43 M CA 2.018 57.297 55.300 -0.034 0.000 1.128 43 M CB -1.760 30.819 32.600 -0.036 0.000 1.301 43 M HN 0.158 nan 8.290 nan 0.000 0.417 44 T N 1.398 115.953 114.554 0.002 0.000 2.602 44 T HA -0.249 4.101 4.350 -0.000 0.000 0.264 44 T C 1.929 176.690 174.700 0.102 0.000 1.085 44 T CA 1.888 64.015 62.100 0.045 0.000 1.164 44 T CB -0.399 68.487 68.868 0.030 0.000 0.860 44 T HN 0.303 nan 8.240 nan 0.000 0.442 45 Q N 0.423 120.300 119.800 0.128 0.000 1.985 45 Q HA -0.054 4.286 4.340 -0.000 0.000 0.207 45 Q C 2.555 178.626 176.000 0.119 0.000 0.996 45 Q CA 1.545 57.469 55.803 0.201 0.000 0.851 45 Q CB -0.896 27.940 28.738 0.164 0.000 0.921 45 Q HN 0.570 nan 8.270 nan 0.000 0.418 46 I N 0.395 120.946 120.570 -0.031 0.000 2.145 46 I HA -0.331 3.839 4.170 -0.000 0.000 0.244 46 I C 2.400 178.459 176.117 -0.097 0.000 1.075 46 I CA 0.919 62.120 61.300 -0.165 0.000 1.332 46 I CB -0.372 37.481 38.000 -0.244 0.000 1.033 46 I HN 0.149 nan 8.210 nan 0.000 0.410 47 L N 0.553 121.758 121.223 -0.029 0.000 1.961 47 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 47 L C 2.885 179.741 176.870 -0.023 0.000 1.072 47 L CA 2.761 57.594 54.840 -0.012 0.000 0.749 47 L CB -0.996 41.069 42.059 0.010 0.000 0.889 47 L HN 0.486 nan 8.230 nan 0.000 0.432 48 T N -3.220 111.342 114.554 0.014 0.000 2.652 48 T HA -0.165 4.185 4.350 -0.000 0.000 0.267 48 T C 1.975 176.557 174.700 -0.197 0.000 1.039 48 T CA 1.228 63.321 62.100 -0.011 0.000 1.153 48 T CB -1.764 67.181 68.868 0.129 0.000 0.863 48 T HN 0.416 nan 8.240 nan 0.000 0.428 49 G N 1.687 110.260 108.800 -0.379 0.000 2.476 49 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.218 49 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.218 49 G C 1.509 176.210 174.900 -0.331 0.000 1.164 49 G CA 1.104 45.784 45.100 -0.699 0.000 0.768 49 G HN 0.455 nan 8.290 nan 0.000 0.560 50 L N -0.180 120.892 121.223 -0.251 0.000 2.042 50 L HA 0.037 4.377 4.340 -0.000 0.000 0.210 50 L C 2.622 179.448 176.870 -0.072 0.000 1.076 50 L CA 1.287 56.002 54.840 -0.209 0.000 0.749 50 L CB -0.623 41.358 42.059 -0.129 0.000 0.893 50 L HN 0.175 nan 8.230 nan 0.000 0.432 51 L N -1.417 119.777 121.223 -0.048 0.000 2.083 51 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 51 L C 2.280 179.198 176.870 0.079 0.000 1.083 51 L CA 1.536 56.391 54.840 0.025 0.000 0.752 51 L CB -0.763 41.306 42.059 0.016 0.000 0.899 51 L HN 0.263 nan 8.230 nan 0.000 0.433 52 L N -0.921 120.300 121.223 -0.002 0.000 2.156 52 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 52 L C 2.408 179.356 176.870 0.130 0.000 1.095 52 L CA 1.601 56.469 54.840 0.046 0.000 0.770 52 L CB -0.772 41.220 42.059 -0.111 0.000 0.914 52 L HN 0.241 nan 8.230 nan 0.000 0.439 53 A N -1.252 121.631 122.820 0.105 0.000 2.121 53 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 53 A C 2.174 179.911 177.584 0.255 0.000 1.154 53 A CA 1.324 53.530 52.037 0.281 0.000 0.679 53 A CB -0.597 18.608 19.000 0.343 0.000 0.795 53 A HN 0.467 nan 8.150 nan 0.000 0.458 54 M N -1.509 118.160 119.600 0.116 0.000 2.460 54 M HA -0.094 4.386 4.480 -0.000 0.000 0.263 54 M C 1.024 177.146 176.300 -0.297 0.000 1.071 54 M CA 1.208 56.459 55.300 -0.082 0.000 1.096 54 M CB -0.189 32.286 32.600 -0.209 0.000 1.408 54 M HN 0.592 nan 8.290 nan 0.000 0.463 55 H N -3.373 115.763 119.070 0.109 0.000 3.058 55 H HA 0.161 4.717 4.556 -0.000 0.000 0.266 55 H C -0.272 175.107 175.328 0.084 0.000 1.135 55 H CA -0.423 55.674 56.048 0.082 0.000 1.174 55 H CB 0.317 30.121 29.762 0.070 0.000 1.581 55 H HN 0.181 nan 8.280 nan 0.000 0.553 56 Y N 1.405 121.718 120.300 0.021 0.000 2.299 56 Y HA 0.338 4.888 4.550 -0.000 0.000 0.335 56 Y C -0.067 175.717 175.900 -0.192 0.000 1.287 56 Y CA -0.081 57.951 58.100 -0.113 0.000 1.424 56 Y CB 1.037 39.363 38.460 -0.223 0.000 1.326 56 Y HN -0.104 nan 8.280 nan 0.000 0.567 57 T N 4.309 118.190 114.554 -1.123 0.000 3.135 57 T HA 0.435 4.785 4.350 -0.000 0.000 0.357 57 T C -0.820 173.269 174.700 -1.018 0.000 1.112 57 T CA -0.317 61.319 62.100 -0.774 0.000 1.290 57 T CB -0.010 68.614 68.868 -0.406 0.000 1.018 57 T HN 0.841 nan 8.240 nan 0.000 0.527 58 A N 3.119 125.411 122.820 -0.880 0.000 2.569 58 A HA 0.419 4.739 4.320 -0.000 0.000 0.288 58 A C 0.300 177.666 177.584 -0.363 0.000 1.326 58 A CA 0.365 52.105 52.037 -0.494 0.000 0.978 58 A CB -0.642 18.297 19.000 -0.100 0.000 1.054 58 A HN 0.801 nan 8.150 nan 0.000 0.558 59 D N 0.947 121.077 120.400 -0.450 0.000 2.625 59 D HA 0.197 4.837 4.640 -0.000 0.000 0.203 59 D C 1.018 177.036 176.300 -0.471 0.000 1.230 59 D CA 0.208 53.974 54.000 -0.391 0.000 0.784 59 D CB 0.317 40.952 40.800 -0.275 0.000 1.936 59 D HN 0.164 nan 8.370 nan 0.000 0.522 60 T N 1.175 115.370 114.554 -0.599 0.000 2.493 60 T HA -0.264 4.086 4.350 -0.000 0.000 0.256 60 T C 1.904 176.441 174.700 -0.270 0.000 1.195 60 T CA 2.487 64.204 62.100 -0.638 0.000 1.183 60 T CB -0.714 67.862 68.868 -0.487 0.000 0.863 60 T HN 0.622 nan 8.240 nan 0.000 0.418 61 S N 0.802 116.391 115.700 -0.185 0.000 2.520 61 S HA -0.026 4.444 4.470 -0.000 0.000 0.249 61 S C 1.508 176.055 174.600 -0.089 0.000 0.983 61 S CA 0.721 58.860 58.200 -0.101 0.000 0.958 61 S CB -0.260 62.889 63.200 -0.085 0.000 0.750 61 S HN 0.321 nan 8.310 nan 0.000 0.527 62 L N -0.864 120.272 121.223 -0.146 0.000 2.953 62 L HA 0.468 4.808 4.340 -0.000 0.000 0.258 62 L C 2.517 179.272 176.870 -0.191 0.000 1.100 62 L CA 0.844 55.599 54.840 -0.141 0.000 0.971 62 L CB -1.542 40.419 42.059 -0.164 0.000 1.474 62 L HN 0.331 nan 8.230 nan 0.000 0.540 63 A N 1.111 123.771 122.820 -0.267 0.000 1.862 63 A HA -0.333 3.987 4.320 -0.000 0.000 0.217 63 A C 2.105 179.672 177.584 -0.027 0.000 1.251 63 A CA 2.426 54.291 52.037 -0.286 0.000 0.673 63 A CB -1.297 17.596 19.000 -0.178 0.000 0.843 63 A HN 0.293 nan 8.150 nan 0.000 0.458 64 F N 1.742 121.690 119.950 -0.003 0.000 2.048 64 F HA -0.341 4.186 4.527 -0.000 0.000 0.296 64 F C 2.926 178.671 175.800 -0.092 0.000 1.109 64 F CA 3.155 61.161 58.000 0.011 0.000 1.214 64 F CB -0.478 38.542 39.000 0.033 0.000 0.963 64 F HN 0.356 nan 8.300 nan 0.000 0.491 65 S N -0.393 115.348 115.700 0.068 0.000 2.399 65 S HA -0.216 4.254 4.470 -0.000 0.000 0.231 65 S C 2.198 176.470 174.600 -0.547 0.000 1.022 65 S CA 1.222 59.267 58.200 -0.259 0.000 0.983 65 S CB -1.323 61.741 63.200 -0.226 0.000 0.803 65 S HN 0.620 nan 8.310 nan 0.000 0.480 66 S N 1.980 117.510 115.700 -0.284 0.000 2.368 66 S HA -0.086 4.384 4.470 -0.000 0.000 0.225 66 S C 1.851 176.409 174.600 -0.070 0.000 1.030 66 S CA 1.137 59.250 58.200 -0.144 0.000 0.999 66 S CB -1.166 61.923 63.200 -0.184 0.000 0.844 66 S HN 0.397 nan 8.310 nan 0.000 0.459 67 V N 2.994 122.852 119.914 -0.093 0.000 2.261 67 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 67 V C 3.224 179.251 176.094 -0.112 0.000 1.047 67 V CA 1.758 64.022 62.300 -0.059 0.000 1.015 67 V CB -1.708 30.038 31.823 -0.129 0.000 0.642 67 V HN 0.682 nan 8.190 nan 0.000 0.446 68 A N -0.693 121.979 122.820 -0.247 0.000 1.892 68 A HA -0.308 4.012 4.320 -0.000 0.000 0.218 68 A C 2.007 179.598 177.584 0.012 0.000 1.188 68 A CA 2.394 54.334 52.037 -0.161 0.000 0.631 68 A CB -1.024 17.846 19.000 -0.217 0.000 0.822 68 A HN 0.762 nan 8.150 nan 0.000 0.447 69 H N -1.268 117.792 119.070 -0.016 0.000 2.387 69 H HA -0.091 4.464 4.556 -0.000 0.000 0.299 69 H C 2.291 177.609 175.328 -0.016 0.000 1.090 69 H CA 1.283 57.330 56.048 -0.002 0.000 1.332 69 H CB -0.099 29.666 29.762 0.005 0.000 1.386 69 H HN 0.469 nan 8.280 nan 0.000 0.516 70 T N -0.149 114.466 114.554 0.102 0.000 2.803 70 T HA -0.178 4.172 4.350 -0.000 0.000 0.269 70 T C 2.235 176.931 174.700 -0.007 0.000 1.052 70 T CA 1.248 63.346 62.100 -0.004 0.000 1.136 70 T CB -0.335 68.547 68.868 0.025 0.000 0.864 70 T HN 0.496 nan 8.240 nan 0.000 0.467 71 C N 0.830 120.164 119.300 0.057 0.000 2.522 71 C HA 0.141 4.601 4.460 -0.000 0.000 0.280 71 C C 2.760 177.846 174.990 0.159 0.000 1.303 71 C CA 0.010 59.109 59.018 0.134 0.000 1.709 71 C CB -0.791 27.037 27.740 0.147 0.000 2.071 71 C HN 0.514 nan 8.230 nan 0.000 0.492 72 R N 1.082 121.650 120.500 0.113 0.000 2.189 72 R HA -0.010 4.330 4.340 -0.000 0.000 0.218 72 R C 1.313 177.650 176.300 0.062 0.000 1.074 72 R CA 1.271 57.426 56.100 0.093 0.000 0.991 72 R CB -0.239 30.120 30.300 0.099 0.000 0.883 72 R HN 0.703 nan 8.270 nan 0.000 0.457 73 N N -0.879 117.847 118.700 0.044 0.000 2.612 73 N HA 0.057 4.797 4.740 -0.000 0.000 0.224 73 N C -0.532 174.953 175.510 -0.043 0.000 1.051 73 N CA -0.189 52.860 53.050 -0.002 0.000 0.889 73 N CB 0.778 39.256 38.487 -0.015 0.000 1.449 73 N HN -0.173 nan 8.380 nan 0.000 0.442 74 V N 3.414 123.271 119.914 -0.095 0.000 2.450 74 V HA 0.000 4.120 4.120 -0.000 0.000 0.281 74 V C 0.178 176.187 176.094 -0.142 0.000 1.019 74 V CA 0.012 62.200 62.300 -0.188 0.000 1.062 74 V CB 0.368 31.904 31.823 -0.480 0.000 0.979 74 V HN 0.260 nan 8.190 nan 0.000 0.477 75 Q N 4.792 124.503 119.800 -0.149 0.000 2.339 75 Q HA -0.037 4.303 4.340 -0.000 0.000 0.308 75 Q C -0.016 175.796 176.000 -0.314 0.000 1.097 75 Q CA 0.436 56.071 55.803 -0.281 0.000 1.007 75 Q CB -0.209 28.357 28.738 -0.287 0.000 1.051 75 Q HN 0.812 nan 8.270 nan 0.000 0.381 76 Y N 0.180 120.411 120.300 -0.115 0.000 4.936 76 Y HA -0.284 4.266 4.550 -0.000 0.000 0.260 76 Y C 1.595 177.159 175.900 -0.561 0.000 0.928 76 Y CA 0.946 58.743 58.100 -0.505 0.000 1.869 76 Y CB -2.035 36.217 38.460 -0.346 0.000 1.344 76 Y HN 0.835 nan 8.280 nan 0.000 0.521 77 G N 0.606 109.289 108.800 -0.195 0.000 2.475 77 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.220 77 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.220 77 G C 1.378 176.226 174.900 -0.085 0.000 1.125 77 G CA 1.171 46.189 45.100 -0.137 0.000 0.755 77 G HN 0.765 nan 8.290 nan 0.000 0.565 78 W N 0.443 121.761 121.300 0.030 0.000 2.409 78 W HA 0.074 4.734 4.660 -0.000 0.000 0.299 78 W C 1.803 178.359 176.519 0.062 0.000 1.203 78 W CA 0.680 58.049 57.345 0.041 0.000 1.298 78 W CB -1.211 28.270 29.460 0.036 0.000 1.127 78 W HN 0.179 nan 8.180 nan 0.000 0.528 79 L N 1.960 122.432 121.223 -1.253 0.000 1.994 79 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 79 L C 2.588 179.234 176.870 -0.372 0.000 1.071 79 L CA 1.993 56.161 54.840 -1.119 0.000 0.745 79 L CB -1.166 40.045 42.059 -1.413 0.000 0.892 79 L HN -0.067 nan 8.230 nan 0.000 0.431 80 I N -0.413 119.981 120.570 -0.293 0.000 2.087 80 I HA -0.399 3.771 4.170 -0.000 0.000 0.240 80 I C 2.792 178.917 176.117 0.014 0.000 1.054 80 I CA 2.017 63.257 61.300 -0.100 0.000 1.311 80 I CB -0.503 37.451 38.000 -0.077 0.000 1.024 80 I HN 0.380 nan 8.210 nan 0.000 0.402 81 R N 1.447 121.967 120.500 0.033 0.000 2.094 81 R HA -0.227 4.113 4.340 -0.000 0.000 0.239 81 R C 2.049 178.442 176.300 0.155 0.000 1.137 81 R CA 2.444 58.614 56.100 0.117 0.000 0.943 81 R CB -0.483 29.880 30.300 0.106 0.000 0.850 81 R HN 0.475 nan 8.270 nan 0.000 0.433 82 N N 0.170 118.946 118.700 0.127 0.000 2.037 82 N HA -0.229 4.511 4.740 -0.000 0.000 0.196 82 N C 1.991 177.548 175.510 0.078 0.000 1.034 82 N CA 1.787 54.909 53.050 0.120 0.000 0.861 82 N CB -0.254 38.322 38.487 0.148 0.000 1.039 82 N HN 0.213 nan 8.380 nan 0.000 0.427 83 L N -0.061 121.200 121.223 0.063 0.000 2.046 83 L HA -0.207 4.133 4.340 -0.000 0.000 0.208 83 L C 2.486 179.557 176.870 0.334 0.000 1.077 83 L CA 1.203 56.136 54.840 0.154 0.000 0.747 83 L CB -0.555 41.607 42.059 0.173 0.000 0.896 83 L HN 0.267 nan 8.230 nan 0.000 0.432 84 H N -0.029 119.142 119.070 0.168 0.000 2.293 84 H HA -0.132 4.424 4.556 -0.000 0.000 0.300 84 H C 2.147 177.604 175.328 0.216 0.000 1.082 84 H CA 1.555 57.711 56.048 0.180 0.000 1.308 84 H CB -0.102 29.732 29.762 0.120 0.000 1.375 84 H HN 0.273 nan 8.280 nan 0.000 0.495 85 A N 0.311 123.255 122.820 0.207 0.000 1.873 85 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 85 A C 2.260 179.966 177.584 0.203 0.000 1.193 85 A CA 2.129 54.261 52.037 0.158 0.000 0.629 85 A CB -0.830 18.276 19.000 0.177 0.000 0.826 85 A HN 0.716 nan 8.150 nan 0.000 0.447 86 N N -0.821 118.024 118.700 0.243 0.000 2.300 86 N HA -0.031 4.708 4.740 -0.000 0.000 0.179 86 N C 1.852 177.732 175.510 0.617 0.000 1.016 86 N CA 0.514 53.767 53.050 0.339 0.000 0.876 86 N CB -0.235 38.315 38.487 0.105 0.000 0.979 86 N HN 0.506 nan 8.380 nan 0.000 0.432 87 G N 1.373 110.602 108.800 0.714 0.000 2.469 87 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.219 87 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.219 87 G C 1.619 176.765 174.900 0.409 0.000 1.150 87 G CA 1.016 46.470 45.100 0.590 0.000 0.763 87 G HN 0.356 nan 8.290 nan 0.000 0.561 88 A N 0.802 123.769 122.820 0.244 0.000 1.915 88 A HA -0.151 4.169 4.320 -0.000 0.000 0.220 88 A C 2.733 180.500 177.584 0.305 0.000 1.198 88 A CA 2.686 54.809 52.037 0.143 0.000 0.647 88 A CB -0.881 18.150 19.000 0.051 0.000 0.825 88 A HN 0.375 nan 8.150 nan 0.000 0.456 89 S N -1.213 114.762 115.700 0.458 0.000 2.349 89 S HA -0.131 4.339 4.470 -0.000 0.000 0.216 89 S C 1.656 176.676 174.600 0.699 0.000 1.033 89 S CA 1.355 59.968 58.200 0.688 0.000 1.021 89 S CB -0.678 63.033 63.200 0.852 0.000 0.968 89 S HN 0.667 nan 8.310 nan 0.000 0.426 90 F N 1.755 121.992 119.950 0.478 0.000 2.225 90 F HA -0.198 4.329 4.527 -0.000 0.000 0.302 90 F C 1.746 177.682 175.800 0.226 0.000 1.068 90 F CA 0.864 59.051 58.000 0.312 0.000 1.327 90 F CB -0.523 38.536 39.000 0.099 0.000 1.043 90 F HN 0.167 nan 8.300 nan 0.000 0.506 91 F N -0.213 119.738 119.950 0.002 0.000 2.060 91 F HA -0.127 4.400 4.527 -0.000 0.000 0.295 91 F C 2.094 177.722 175.800 -0.288 0.000 1.120 91 F CA 1.707 59.547 58.000 -0.266 0.000 1.205 91 F CB -1.150 37.695 39.000 -0.258 0.000 0.986 91 F HN -0.053 nan 8.300 nan 0.000 0.470 92 F N 0.246 120.231 119.950 0.059 0.000 2.134 92 F HA -0.192 4.335 4.527 -0.000 0.000 0.299 92 F C 2.389 178.342 175.800 0.256 0.000 1.097 92 F CA 1.472 59.418 58.000 -0.089 0.000 1.264 92 F CB -0.879 37.938 39.000 -0.306 0.000 1.001 92 F HN -0.068 nan 8.300 nan 0.000 0.479 93 I N -0.828 120.120 120.570 0.631 0.000 2.069 93 I HA -0.425 3.745 4.170 -0.000 0.000 0.237 93 I C 2.543 178.765 176.117 0.175 0.000 1.053 93 I CA 1.557 63.185 61.300 0.546 0.000 1.311 93 I CB -0.792 37.491 38.000 0.472 0.000 1.030 93 I HN 0.208 nan 8.210 nan 0.000 0.398 94 C N 0.487 119.740 119.300 -0.078 0.000 2.376 94 C HA -0.243 4.217 4.460 -0.000 0.000 0.275 94 C C 2.782 177.652 174.990 -0.200 0.000 1.200 94 C CA 1.038 59.913 59.018 -0.240 0.000 1.756 94 C CB -0.904 26.535 27.740 -0.503 0.000 2.050 94 C HN 0.518 nan 8.230 nan 0.000 0.460 95 I N -0.307 120.139 120.570 -0.207 0.000 2.163 95 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 95 I C 2.287 178.330 176.117 -0.123 0.000 1.085 95 I CA 1.943 63.112 61.300 -0.219 0.000 1.347 95 I CB -0.278 37.495 38.000 -0.378 0.000 1.044 95 I HN 0.222 nan 8.210 nan 0.000 0.408 96 F N 0.931 120.879 119.950 -0.003 0.000 2.043 96 F HA -0.275 4.252 4.527 -0.000 0.000 0.297 96 F C 2.332 178.124 175.800 -0.014 0.000 1.121 96 F CA 1.804 59.820 58.000 0.027 0.000 1.199 96 F CB -1.006 38.056 39.000 0.104 0.000 0.968 96 F HN 0.009 nan 8.300 nan 0.000 0.478 97 L N -1.073 120.168 121.223 0.030 0.000 2.043 97 L HA -0.298 4.042 4.340 -0.000 0.000 0.212 97 L C 2.488 179.337 176.870 -0.035 0.000 1.075 97 L CA 1.835 56.550 54.840 -0.208 0.000 0.752 97 L CB -0.931 40.434 42.059 -1.156 0.000 0.891 97 L HN 0.207 nan 8.230 nan 0.000 0.432 98 H N 0.411 119.391 119.070 -0.151 0.000 2.289 98 H HA -0.190 4.366 4.556 -0.000 0.000 0.296 98 H C 2.170 177.546 175.328 0.080 0.000 1.091 98 H CA 2.092 58.144 56.048 0.006 0.000 1.274 98 H CB -0.112 29.634 29.762 -0.027 0.000 1.364 98 H HN 0.194 nan 8.280 nan 0.000 0.490 99 I N -0.244 120.390 120.570 0.106 0.000 2.208 99 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 99 I C 2.749 179.011 176.117 0.242 0.000 1.097 99 I CA 1.158 62.513 61.300 0.093 0.000 1.363 99 I CB -0.839 37.197 38.000 0.061 0.000 1.051 99 I HN 0.460 nan 8.210 nan 0.000 0.413 100 G N 1.160 110.122 108.800 0.270 0.000 2.587 100 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.217 100 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.217 100 G C 1.748 176.874 174.900 0.378 0.000 1.240 100 G CA 0.866 46.189 45.100 0.372 0.000 0.794 100 G HN 0.176 nan 8.290 nan 0.000 0.580 101 R N 1.271 122.006 120.500 0.392 0.000 2.168 101 R HA -0.166 4.174 4.340 -0.000 0.000 0.242 101 R C 2.706 179.120 176.300 0.190 0.000 1.123 101 R CA 2.675 58.973 56.100 0.330 0.000 0.928 101 R CB -1.570 28.848 30.300 0.196 0.000 0.873 101 R HN 0.322 nan 8.270 nan 0.000 0.434 102 G N 2.201 111.049 108.800 0.080 0.000 2.505 102 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.220 102 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.220 102 G C 1.628 176.655 174.900 0.212 0.000 1.145 102 G CA 0.811 45.989 45.100 0.131 0.000 0.761 102 G HN 0.374 nan 8.290 nan 0.000 0.571 103 L N -0.975 120.479 121.223 0.385 0.000 2.083 103 L HA 0.062 4.402 4.340 -0.000 0.000 0.209 103 L C 1.095 178.155 176.870 0.316 0.000 1.083 103 L CA 1.394 56.495 54.840 0.434 0.000 0.752 103 L CB -0.583 41.773 42.059 0.495 0.000 0.899 103 L HN 0.286 nan 8.230 nan 0.000 0.433 104 Y N -0.197 120.029 120.300 -0.123 0.000 2.928 104 Y HA 0.138 4.688 4.550 -0.000 0.000 0.390 104 Y C -0.439 175.007 175.900 -0.756 0.000 1.101 104 Y CA -0.329 57.430 58.100 -0.567 0.000 1.777 104 Y CB -0.465 37.227 38.460 -1.280 0.000 1.720 104 Y HN 0.185 nan 8.280 nan 0.000 0.484 105 Y N -2.292 117.688 120.300 -0.535 0.000 3.198 105 Y HA 0.195 4.745 4.550 -0.000 0.000 0.316 105 Y C 1.440 176.966 175.900 -0.623 0.000 0.982 105 Y CA -0.348 57.468 58.100 -0.473 0.000 1.263 105 Y CB 0.324 38.650 38.460 -0.225 0.000 1.375 105 Y HN 0.155 nan 8.280 nan 0.000 0.574 106 G N 0.562 108.851 108.800 -0.851 0.000 2.296 106 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.282 106 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.282 106 G C 1.162 175.312 174.900 -1.251 0.000 1.014 106 G CA 1.012 45.105 45.100 -1.679 0.000 0.812 106 G HN 0.368 nan 8.290 nan 0.000 0.508 107 S N -0.632 114.631 115.700 -0.729 0.000 2.440 107 S HA -0.143 4.327 4.470 -0.000 0.000 0.238 107 S C 1.980 176.327 174.600 -0.421 0.000 1.010 107 S CA 1.836 59.769 58.200 -0.443 0.000 0.972 107 S CB -0.377 62.751 63.200 -0.120 0.000 0.774 107 S HN 0.964 nan 8.310 nan 0.000 0.501 108 Y N 0.455 120.465 120.300 -0.483 0.000 2.483 108 Y HA 0.066 4.616 4.550 -0.000 0.000 0.291 108 Y C 1.657 177.263 175.900 -0.489 0.000 1.143 108 Y CA 0.109 57.723 58.100 -0.810 0.000 1.289 108 Y CB -0.814 36.577 38.460 -1.780 0.000 0.983 108 Y HN 0.116 nan 8.280 nan 0.000 0.556 109 L N -0.457 120.492 121.223 -0.457 0.000 2.265 109 L HA -0.178 4.162 4.340 -0.000 0.000 0.215 109 L C 0.868 177.708 176.870 -0.050 0.000 1.117 109 L CA 1.374 56.051 54.840 -0.272 0.000 0.782 109 L CB -1.172 40.614 42.059 -0.456 0.000 0.914 109 L HN 0.351 nan 8.230 nan 0.000 0.441 110 Y N 0.703 120.981 120.300 -0.037 0.000 2.550 110 Y HA -0.007 4.543 4.550 -0.000 0.000 0.351 110 Y C 1.669 177.622 175.900 0.088 0.000 1.160 110 Y CA -0.841 57.277 58.100 0.030 0.000 1.337 110 Y CB -1.267 37.223 38.460 0.050 0.000 1.196 110 Y HN 0.161 nan 8.280 nan 0.000 0.498 111 K N 0.048 120.591 120.400 0.239 0.000 2.261 111 K HA -0.436 3.884 4.320 -0.000 0.000 0.198 111 K C 1.611 178.337 176.600 0.210 0.000 0.749 111 K CA 2.764 59.202 56.287 0.251 0.000 1.080 111 K CB -0.501 32.107 32.500 0.180 0.000 1.044 111 K HN 0.371 nan 8.250 nan 0.000 0.617 112 E N -0.272 119.910 120.200 -0.031 0.000 2.065 112 E HA -0.217 4.133 4.350 -0.000 0.000 0.201 112 E C 2.170 178.707 176.600 -0.105 0.000 1.016 112 E CA 2.358 58.540 56.400 -0.363 0.000 0.818 112 E CB -0.548 28.393 29.700 -1.265 0.000 0.749 112 E HN 0.694 nan 8.360 nan 0.000 0.453 113 T N -1.029 113.564 114.554 0.065 0.000 2.665 113 T HA -0.261 4.089 4.350 -0.000 0.000 0.268 113 T C 1.696 176.582 174.700 0.309 0.000 1.035 113 T CA 1.344 63.524 62.100 0.133 0.000 1.151 113 T CB -0.713 68.189 68.868 0.056 0.000 0.862 113 T HN 0.473 nan 8.240 nan 0.000 0.438 114 W N 2.824 124.226 121.300 0.171 0.000 2.355 114 W HA -0.130 4.530 4.660 -0.000 0.000 0.309 114 W C 1.900 178.534 176.519 0.191 0.000 1.206 114 W CA 1.370 58.834 57.345 0.200 0.000 1.284 114 W CB -0.630 28.935 29.460 0.175 0.000 1.145 114 W HN 0.264 nan 8.180 nan 0.000 0.502 115 N N 0.246 119.132 118.700 0.309 0.000 2.084 115 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 115 N C 1.858 177.475 175.510 0.178 0.000 1.030 115 N CA 3.129 56.349 53.050 0.283 0.000 0.849 115 N CB -1.029 37.645 38.487 0.312 0.000 1.012 115 N HN 0.249 nan 8.380 nan 0.000 0.423 116 T N -1.286 113.382 114.554 0.191 0.000 2.720 116 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 116 T C 2.108 176.824 174.700 0.025 0.000 1.037 116 T CA 1.507 63.720 62.100 0.188 0.000 1.144 116 T CB -1.110 67.969 68.868 0.353 0.000 0.864 116 T HN 0.223 nan 8.240 nan 0.000 0.444 117 G N 1.789 110.596 108.800 0.012 0.000 2.553 117 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.218 117 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.218 117 G C 1.682 176.376 174.900 -0.343 0.000 1.195 117 G CA 1.515 46.453 45.100 -0.271 0.000 0.779 117 G HN 0.503 nan 8.290 nan 0.000 0.577 118 V N 1.531 121.169 119.914 -0.459 0.000 2.370 118 V HA -0.238 3.882 4.120 -0.000 0.000 0.252 118 V C 2.813 178.731 176.094 -0.293 0.000 1.068 118 V CA 1.501 63.483 62.300 -0.530 0.000 1.061 118 V CB -0.460 30.815 31.823 -0.913 0.000 0.656 118 V HN 0.332 nan 8.190 nan 0.000 0.455 119 I N -0.720 119.780 120.570 -0.116 0.000 2.202 119 I HA -0.162 4.008 4.170 -0.000 0.000 0.242 119 I C 2.406 178.462 176.117 -0.101 0.000 1.091 119 I CA 1.461 62.745 61.300 -0.026 0.000 1.368 119 I CB -0.995 37.037 38.000 0.053 0.000 1.058 119 I HN 0.266 nan 8.210 nan 0.000 0.410 120 L N 0.116 121.243 121.223 -0.160 0.000 1.989 120 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 120 L C 2.683 179.420 176.870 -0.222 0.000 1.071 120 L CA 1.634 56.359 54.840 -0.191 0.000 0.749 120 L CB -1.810 40.097 42.059 -0.252 0.000 0.890 120 L HN 0.242 nan 8.230 nan 0.000 0.431 121 L N -0.098 120.970 121.223 -0.258 0.000 1.978 121 L HA -0.259 4.081 4.340 -0.000 0.000 0.218 121 L C 2.577 179.328 176.870 -0.198 0.000 1.075 121 L CA 1.789 56.463 54.840 -0.277 0.000 0.767 121 L CB -0.740 41.157 42.059 -0.269 0.000 0.890 121 L HN 0.131 nan 8.230 nan 0.000 0.434 122 L N -1.209 119.930 121.223 -0.141 0.000 2.013 122 L HA -0.297 4.043 4.340 -0.000 0.000 0.212 122 L C 2.382 179.221 176.870 -0.052 0.000 1.073 122 L CA 2.144 56.945 54.840 -0.066 0.000 0.753 122 L CB -1.085 40.953 42.059 -0.035 0.000 0.890 122 L HN 0.376 nan 8.230 nan 0.000 0.432 123 T N 0.092 114.598 114.554 -0.081 0.000 2.674 123 T HA -0.189 4.161 4.350 -0.000 0.000 0.265 123 T C 1.897 176.515 174.700 -0.136 0.000 1.039 123 T CA 1.111 63.164 62.100 -0.079 0.000 1.150 123 T CB -0.303 68.515 68.868 -0.083 0.000 0.864 123 T HN 0.191 nan 8.240 nan 0.000 0.427 124 L N 0.842 121.912 121.223 -0.255 0.000 1.997 124 L HA -0.179 4.161 4.340 -0.000 0.000 0.216 124 L C 2.327 179.035 176.870 -0.271 0.000 1.074 124 L CA 2.098 56.659 54.840 -0.466 0.000 0.763 124 L CB -0.809 40.797 42.059 -0.754 0.000 0.890 124 L HN 0.395 nan 8.230 nan 0.000 0.434 125 M N -0.354 119.196 119.600 -0.085 0.000 2.115 125 M HA -0.263 4.217 4.480 -0.000 0.000 0.258 125 M C 2.414 178.903 176.300 0.314 0.000 1.071 125 M CA 2.390 57.894 55.300 0.340 0.000 1.100 125 M CB -0.694 32.082 32.600 0.294 0.000 1.292 125 M HN 0.467 nan 8.290 nan 0.000 0.415 126 A N 0.385 123.293 122.820 0.147 0.000 1.892 126 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 126 A C 2.215 179.903 177.584 0.173 0.000 1.188 126 A CA 2.797 54.936 52.037 0.171 0.000 0.631 126 A CB -1.557 17.500 19.000 0.094 0.000 0.822 126 A HN 0.673 nan 8.150 nan 0.000 0.447 127 T N -2.414 112.177 114.554 0.061 0.000 2.881 127 T HA 0.094 4.444 4.350 -0.000 0.000 0.270 127 T C 1.767 176.574 174.700 0.177 0.000 1.068 127 T CA 1.729 63.859 62.100 0.050 0.000 1.131 127 T CB -0.452 68.344 68.868 -0.120 0.000 0.871 127 T HN 0.635 nan 8.240 nan 0.000 0.479 128 A N 0.287 123.210 122.820 0.172 0.000 2.067 128 A HA 0.259 4.579 4.320 -0.000 0.000 0.217 128 A C 1.874 179.676 177.584 0.363 0.000 1.156 128 A CA 0.859 53.027 52.037 0.219 0.000 0.683 128 A CB -0.861 18.237 19.000 0.163 0.000 0.808 128 A HN 0.583 nan 8.150 nan 0.000 0.455 129 F N 1.187 121.323 119.950 0.310 0.000 2.053 129 F HA 0.055 4.582 4.527 -0.000 0.000 0.292 129 F C 0.977 176.926 175.800 0.250 0.000 1.125 129 F CA 0.555 58.750 58.000 0.325 0.000 1.193 129 F CB -1.015 38.099 39.000 0.190 0.000 0.996 129 F HN -0.042 nan 8.300 nan 0.000 0.470 130 V N 1.118 120.808 119.914 -0.375 0.000 3.484 130 V HA 0.273 4.393 4.120 -0.000 0.000 0.304 130 V C 1.534 177.516 176.094 -0.187 0.000 1.116 130 V CA 1.020 63.043 62.300 -0.461 0.000 1.187 130 V CB 0.002 31.613 31.823 -0.353 0.000 1.062 130 V HN 0.897 nan 8.190 nan 0.000 0.489 131 G N 1.064 109.704 108.800 -0.267 0.000 4.039 131 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.220 131 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.220 131 G C 0.940 175.739 174.900 -0.169 0.000 1.391 131 G CA 1.141 45.856 45.100 -0.642 0.000 0.920 131 G HN 0.943 nan 8.290 nan 0.000 0.599 132 Y N 2.668 122.887 120.300 -0.135 0.000 2.315 132 Y HA 0.021 4.571 4.550 -0.000 0.000 0.288 132 Y C 2.896 178.805 175.900 0.015 0.000 1.154 132 Y CA 2.391 60.482 58.100 -0.015 0.000 1.229 132 Y CB -0.294 38.213 38.460 0.079 0.000 0.980 132 Y HN 0.387 nan 8.280 nan 0.000 0.540 133 V N -0.973 118.953 119.914 0.021 0.000 2.809 133 V HA -0.240 3.880 4.120 -0.000 0.000 0.256 133 V C 2.245 178.447 176.094 0.180 0.000 1.080 133 V CA 1.026 63.337 62.300 0.018 0.000 1.102 133 V CB -0.948 30.947 31.823 0.121 0.000 0.705 133 V HN 0.257 nan 8.190 nan 0.000 0.475 134 L N 0.962 122.253 121.223 0.113 0.000 2.012 134 L HA -0.086 4.254 4.340 -0.000 0.000 0.210 134 L C 0.375 177.413 176.870 0.281 0.000 1.073 134 L CA 2.448 57.374 54.840 0.143 0.000 0.748 134 L CB -1.903 39.997 42.059 -0.265 0.000 0.891 134 L HN 0.348 nan 8.230 nan 0.000 0.431 135 P HA -0.220 nan 4.420 nan 0.000 0.231 135 P C -0.286 177.215 177.300 0.335 0.000 1.158 135 P CA 0.459 63.648 63.100 0.149 0.000 0.763 135 P CB -0.168 31.499 31.700 -0.055 0.000 0.805 136 W N 0.279 121.610 121.300 0.053 0.000 6.486 136 W HA -0.122 4.538 4.660 -0.000 0.000 0.411 136 W C 0.877 177.492 176.519 0.160 0.000 1.595 136 W CA 0.960 58.359 57.345 0.091 0.000 1.075 136 W CB -1.924 27.599 29.460 0.105 0.000 2.798 136 W HN -0.001 nan 8.180 nan 0.000 1.534 137 G N -0.339 108.518 108.800 0.095 0.000 2.552 137 G HA2 0.358 4.318 3.960 -0.000 0.000 0.318 137 G HA3 0.358 4.318 3.960 -0.000 0.000 0.318 137 G C 0.630 175.485 174.900 -0.075 0.000 1.240 137 G CA -0.167 44.993 45.100 0.100 0.000 1.002 137 G HN 0.053 nan 8.290 nan 0.000 0.493 138 Q N -0.811 118.984 119.800 -0.008 0.000 2.047 138 Q HA -0.186 4.153 4.340 -0.000 0.000 0.211 138 Q C 2.792 178.886 176.000 0.156 0.000 1.005 138 Q CA 1.551 57.410 55.803 0.092 0.000 0.866 138 Q CB -0.386 28.447 28.738 0.157 0.000 0.938 138 Q HN 0.484 nan 8.270 nan 0.000 0.414 139 M N 0.326 119.985 119.600 0.099 0.000 2.082 139 M HA -0.153 4.327 4.480 -0.000 0.000 0.258 139 M C 2.278 178.551 176.300 -0.045 0.000 1.071 139 M CA 1.544 56.903 55.300 0.097 0.000 1.103 139 M CB -1.620 31.046 32.600 0.111 0.000 1.307 139 M HN 0.075 nan 8.290 nan 0.000 0.409 140 S N 0.559 116.072 115.700 -0.312 0.000 2.390 140 S HA -0.234 4.236 4.470 -0.000 0.000 0.234 140 S C 1.781 176.199 174.600 -0.304 0.000 1.063 140 S CA 1.946 59.926 58.200 -0.367 0.000 1.108 140 S CB -0.848 62.133 63.200 -0.365 0.000 0.975 140 S HN 0.436 nan 8.310 nan 0.000 0.442 141 F N 0.620 120.176 119.950 -0.657 0.000 2.051 141 F HA -0.096 4.431 4.527 -0.000 0.000 0.296 141 F C 1.960 177.348 175.800 -0.687 0.000 1.122 141 F CA 1.470 58.912 58.000 -0.931 0.000 1.201 141 F CB -0.461 37.760 39.000 -1.298 0.000 0.978 141 F HN 0.218 nan 8.300 nan 0.000 0.472 142 W N 0.258 121.619 121.300 0.100 0.000 2.465 142 W HA 0.045 4.705 4.660 -0.000 0.000 0.268 142 W C 2.527 179.065 176.519 0.032 0.000 1.242 142 W CA 0.865 58.256 57.345 0.076 0.000 1.248 142 W CB -1.126 28.395 29.460 0.102 0.000 1.118 142 W HN 0.132 nan 8.180 nan 0.000 0.587 143 G N 0.514 109.434 108.800 0.200 0.000 2.414 143 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.215 143 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.215 143 G C 1.721 176.808 174.900 0.313 0.000 1.188 143 G CA 1.446 46.708 45.100 0.270 0.000 0.783 143 G HN 0.263 nan 8.290 nan 0.000 0.537 144 A N 0.940 123.927 122.820 0.278 0.000 1.903 144 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 144 A C 2.646 180.342 177.584 0.187 0.000 1.191 144 A CA 3.243 55.481 52.037 0.335 0.000 0.638 144 A CB -1.377 17.546 19.000 -0.129 0.000 0.823 144 A HN 0.531 nan 8.150 nan 0.000 0.451 145 T N -0.958 113.509 114.554 -0.145 0.000 2.788 145 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 145 T C 1.766 176.598 174.700 0.220 0.000 1.044 145 T CA 2.019 64.101 62.100 -0.029 0.000 1.139 145 T CB -1.250 67.510 68.868 -0.179 0.000 0.867 145 T HN 0.788 nan 8.240 nan 0.000 0.454 146 V N 0.110 120.112 119.914 0.148 0.000 2.331 146 V HA 0.135 4.255 4.120 -0.000 0.000 0.242 146 V C 2.527 178.586 176.094 -0.059 0.000 1.034 146 V CA 0.640 62.984 62.300 0.074 0.000 1.027 146 V CB -1.132 30.725 31.823 0.056 0.000 0.667 146 V HN 0.408 nan 8.190 nan 0.000 0.457 147 I N 1.268 121.729 120.570 -0.182 0.000 2.194 147 I HA -0.253 3.917 4.170 -0.000 0.000 0.246 147 I C 2.762 178.637 176.117 -0.404 0.000 1.093 147 I CA 2.330 63.336 61.300 -0.490 0.000 1.355 147 I CB -0.749 36.551 38.000 -1.167 0.000 1.046 147 I HN 0.379 nan 8.210 nan 0.000 0.413 148 T N 0.127 114.655 114.554 -0.044 0.000 2.668 148 T HA -0.175 4.175 4.350 -0.000 0.000 0.262 148 T C 1.661 176.250 174.700 -0.184 0.000 1.045 148 T CA 1.728 63.822 62.100 -0.010 0.000 1.152 148 T CB -0.478 68.617 68.868 0.378 0.000 0.864 148 T HN 0.251 nan 8.240 nan 0.000 0.419 149 N N 0.972 119.658 118.700 -0.024 0.000 2.405 149 N HA -0.089 4.651 4.740 -0.000 0.000 0.189 149 N C 1.447 176.875 175.510 -0.138 0.000 1.021 149 N CA 0.271 53.285 53.050 -0.060 0.000 0.891 149 N CB -0.421 38.124 38.487 0.098 0.000 0.955 149 N HN 0.108 nan 8.380 nan 0.000 0.443 150 L N -0.621 120.467 121.223 -0.225 0.000 2.187 150 L HA -0.065 4.275 4.340 -0.000 0.000 0.213 150 L C 1.034 177.786 176.870 -0.197 0.000 1.100 150 L CA 1.492 56.170 54.840 -0.270 0.000 0.765 150 L CB -0.608 41.189 42.059 -0.436 0.000 0.904 150 L HN 0.138 nan 8.230 nan 0.000 0.437 151 F N -1.146 118.706 119.950 -0.163 0.000 2.780 151 F HA 0.028 4.555 4.527 -0.000 0.000 0.299 151 F C 2.706 178.373 175.800 -0.222 0.000 1.146 151 F CA 0.598 58.489 58.000 -0.183 0.000 1.428 151 F CB -1.361 37.519 39.000 -0.199 0.000 1.115 151 F HN 0.265 nan 8.300 nan 0.000 0.583 152 S N 0.788 116.426 115.700 -0.104 0.000 2.383 152 S HA -0.245 4.225 4.470 -0.000 0.000 0.229 152 S C 2.418 176.892 174.600 -0.210 0.000 1.030 152 S CA 1.192 59.199 58.200 -0.322 0.000 1.002 152 S CB -0.542 62.403 63.200 -0.425 0.000 0.829 152 S HN 0.253 nan 8.310 nan 0.000 0.467 153 A N 1.612 124.376 122.820 -0.093 0.000 1.986 153 A HA 0.084 4.404 4.320 -0.000 0.000 0.220 153 A C 1.183 178.741 177.584 -0.043 0.000 1.171 153 A CA 1.114 53.122 52.037 -0.048 0.000 0.640 153 A CB -1.000 17.985 19.000 -0.025 0.000 0.811 153 A HN 0.692 nan 8.150 nan 0.000 0.451 154 I N 2.540 123.085 120.570 -0.042 0.000 2.581 154 I HA 0.057 4.227 4.170 -0.000 0.000 0.285 154 I C -1.884 174.191 176.117 -0.069 0.000 1.129 154 I CA -1.541 59.716 61.300 -0.071 0.000 1.397 154 I CB 0.506 38.446 38.000 -0.101 0.000 1.399 154 I HN 0.204 nan 8.210 nan 0.000 0.537 155 P HA -0.022 nan 4.420 nan 0.000 0.269 155 P C -0.366 176.872 177.300 -0.102 0.000 1.209 155 P CA 0.363 63.346 63.100 -0.196 0.000 0.776 155 P CB 0.855 32.275 31.700 -0.466 0.000 0.876 156 Y N 0.255 120.580 120.300 0.041 0.000 2.819 156 Y HA -0.306 4.244 4.550 -0.000 0.000 0.471 156 Y C 1.913 177.827 175.900 0.023 0.000 1.159 156 Y CA 0.936 59.051 58.100 0.026 0.000 2.693 156 Y CB -2.682 35.783 38.460 0.008 0.000 1.165 156 Y HN 0.288 nan 8.280 nan 0.000 0.615 157 I N 2.352 123.041 120.570 0.198 0.000 3.102 157 I HA -0.038 4.132 4.170 -0.000 0.000 0.278 157 I C 1.912 178.006 176.117 -0.039 0.000 1.316 157 I CA 1.617 62.943 61.300 0.043 0.000 1.425 157 I CB -0.955 37.033 38.000 -0.019 0.000 1.073 157 I HN 0.517 nan 8.210 nan 0.000 0.503 158 G N -0.501 108.311 108.800 0.021 0.000 2.752 158 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.209 158 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.209 158 G C 1.278 176.151 174.900 -0.045 0.000 1.392 158 G CA 0.843 45.922 45.100 -0.035 0.000 0.873 158 G HN 0.482 nan 8.290 nan 0.000 0.586 159 H N 0.117 119.165 119.070 -0.037 0.000 2.501 159 H HA -0.062 4.494 4.556 -0.000 0.000 0.296 159 H C 2.711 178.011 175.328 -0.047 0.000 1.115 159 H CA 1.657 57.675 56.048 -0.049 0.000 1.242 159 H CB -0.418 29.325 29.762 -0.031 0.000 1.363 159 H HN 0.295 nan 8.280 nan 0.000 0.537 160 T N 0.161 114.773 114.554 0.095 0.000 2.643 160 T HA -0.086 4.264 4.350 -0.000 0.000 0.256 160 T C 2.178 176.870 174.700 -0.012 0.000 1.061 160 T CA 0.848 63.013 62.100 0.107 0.000 1.163 160 T CB -0.544 68.398 68.868 0.124 0.000 0.865 160 T HN 0.250 nan 8.240 nan 0.000 0.407 161 L N 1.361 122.434 121.223 -0.249 0.000 2.123 161 L HA -0.218 4.122 4.340 -0.000 0.000 0.217 161 L C 2.300 178.929 176.870 -0.402 0.000 1.081 161 L CA 1.351 55.834 54.840 -0.596 0.000 0.772 161 L CB -0.368 41.370 42.059 -0.535 0.000 0.890 161 L HN 0.135 nan 8.230 nan 0.000 0.437 162 V N -0.435 119.319 119.914 -0.267 0.000 2.229 162 V HA -0.254 3.866 4.120 -0.000 0.000 0.243 162 V C 1.277 177.098 176.094 -0.455 0.000 1.042 162 V CA 1.713 63.756 62.300 -0.428 0.000 1.000 162 V CB -0.591 30.935 31.823 -0.494 0.000 0.637 162 V HN 0.425 nan 8.190 nan 0.000 0.446 163 E N -0.162 119.960 120.200 -0.131 0.000 2.860 163 E HA -0.096 4.254 4.350 -0.000 0.000 0.318 163 E C 0.559 177.391 176.600 0.386 0.000 1.481 163 E CA 0.173 56.704 56.400 0.219 0.000 1.613 163 E CB -0.189 29.789 29.700 0.463 0.000 1.279 163 E HN 0.743 nan 8.360 nan 0.000 0.489 164 W N -0.346 120.962 121.300 0.013 0.000 3.389 164 W HA 0.113 4.773 4.660 -0.000 0.000 0.148 164 W C 1.166 177.729 176.519 0.072 0.000 0.718 164 W CA 0.695 58.081 57.345 0.069 0.000 1.341 164 W CB -0.788 28.704 29.460 0.054 0.000 0.521 164 W HN 0.122 nan 8.180 nan 0.000 0.896 165 A N 2.030 124.963 122.820 0.189 0.000 1.852 165 A HA -0.008 4.312 4.320 -0.000 0.000 0.217 165 A C 0.761 178.591 177.584 0.410 0.000 1.215 165 A CA 2.509 54.657 52.037 0.185 0.000 0.641 165 A CB -1.740 17.255 19.000 -0.010 0.000 0.838 165 A HN 0.517 nan 8.150 nan 0.000 0.450 166 W N -1.958 119.540 121.300 0.330 0.000 2.509 166 W HA 0.629 5.289 4.660 -0.000 0.000 0.351 166 W C 0.864 177.490 176.519 0.179 0.000 1.107 166 W CA -1.645 55.829 57.345 0.216 0.000 1.264 166 W CB -0.389 29.099 29.460 0.046 0.000 1.312 166 W HN 0.601 nan 8.180 nan 0.000 0.608 167 G N 1.345 110.434 108.800 0.481 0.000 3.933 167 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.298 167 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.298 167 G C 0.854 175.964 174.900 0.349 0.000 0.858 167 G CA 2.464 47.753 45.100 0.314 0.000 0.716 167 G HN 1.138 nan 8.290 nan 0.000 1.428 168 G N -2.392 106.589 108.800 0.302 0.000 2.598 168 G HA2 0.381 4.341 3.960 -0.000 0.000 0.225 168 G HA3 0.381 4.341 3.960 -0.000 0.000 0.225 168 G C 0.403 175.625 174.900 0.535 0.000 1.631 168 G CA 0.511 45.707 45.100 0.161 0.000 0.821 168 G HN 0.341 nan 8.290 nan 0.000 0.610 169 F N 1.927 122.086 119.950 0.348 0.000 2.805 169 F HA 0.500 5.027 4.527 -0.000 0.000 0.317 169 F C 0.370 176.402 175.800 0.388 0.000 1.146 169 F CA -0.937 57.291 58.000 0.380 0.000 1.265 169 F CB -0.159 38.977 39.000 0.227 0.000 0.992 169 F HN 0.265 nan 8.300 nan 0.000 0.511 170 S N -2.166 113.839 115.700 0.508 0.000 2.798 170 S HA 0.182 4.652 4.470 -0.000 0.000 0.291 170 S C -1.032 173.078 174.600 -0.815 0.000 0.894 170 S CA -1.166 56.962 58.200 -0.120 0.000 0.838 170 S CB 0.095 63.313 63.200 0.031 0.000 1.047 170 S HN -0.174 nan 8.310 nan 0.000 0.482 171 V N 2.652 121.619 119.914 -1.578 0.000 2.621 171 V HA 0.278 4.398 4.120 -0.000 0.000 0.300 171 V C 0.563 176.386 176.094 -0.452 0.000 1.031 171 V CA 1.618 63.148 62.300 -1.283 0.000 1.210 171 V CB -0.291 30.611 31.823 -1.536 0.000 0.864 171 V HN 1.048 nan 8.190 nan 0.000 0.477 172 D N 3.112 123.381 120.400 -0.218 0.000 2.768 172 D HA 0.198 4.838 4.640 -0.000 0.000 0.327 172 D C 0.809 177.076 176.300 -0.054 0.000 1.302 172 D CA -0.523 53.492 54.000 0.026 0.000 0.897 172 D CB 0.896 41.694 40.800 -0.003 0.000 1.420 172 D HN 0.216 nan 8.370 nan 0.000 0.494 173 N N 0.075 118.697 118.700 -0.130 0.000 2.073 173 N HA -0.134 4.606 4.740 -0.000 0.000 0.199 173 N C -1.163 174.267 175.510 -0.134 0.000 1.023 173 N CA 2.921 55.836 53.050 -0.227 0.000 0.880 173 N CB -0.479 37.895 38.487 -0.188 0.000 1.052 173 N HN 0.307 nan 8.380 nan 0.000 0.449 174 P HA -0.212 nan 4.420 nan 0.000 0.215 174 P C 1.320 178.642 177.300 0.036 0.000 1.157 174 P CA 2.092 65.196 63.100 0.006 0.000 0.874 174 P CB -0.530 31.192 31.700 0.036 0.000 0.790 175 T N -2.537 112.015 114.554 -0.003 0.000 3.072 175 T HA -0.075 4.274 4.350 -0.000 0.000 0.266 175 T C 1.728 176.254 174.700 -0.291 0.000 1.127 175 T CA 0.488 62.540 62.100 -0.080 0.000 1.107 175 T CB -0.663 68.131 68.868 -0.124 0.000 0.910 175 T HN -0.088 nan 8.240 nan 0.000 0.513 176 L N 1.997 123.126 121.223 -0.156 0.000 2.130 176 L HA 0.173 4.513 4.340 -0.000 0.000 0.200 176 L C 2.781 179.713 176.870 0.102 0.000 1.075 176 L CA 2.420 57.200 54.840 -0.100 0.000 0.768 176 L CB -1.215 40.618 42.059 -0.375 0.000 0.933 176 L HN 0.450 nan 8.230 nan 0.000 0.451 177 T N -1.225 113.367 114.554 0.064 0.000 2.803 177 T HA -0.262 4.088 4.350 -0.000 0.000 0.269 177 T C 1.865 176.734 174.700 0.281 0.000 1.052 177 T CA 1.582 63.787 62.100 0.175 0.000 1.136 177 T CB -0.736 68.186 68.868 0.089 0.000 0.864 177 T HN 0.614 nan 8.240 nan 0.000 0.467 178 R N -0.538 120.133 120.500 0.284 0.000 2.200 178 R HA 0.151 4.490 4.340 -0.000 0.000 0.208 178 R C 1.774 178.360 176.300 0.477 0.000 1.033 178 R CA 0.516 56.821 56.100 0.340 0.000 1.000 178 R CB -0.594 29.910 30.300 0.340 0.000 0.906 178 R HN 0.292 nan 8.270 nan 0.000 0.462 179 F N 0.921 120.987 119.950 0.194 0.000 2.163 179 F HA -0.001 4.526 4.527 -0.000 0.000 0.297 179 F C 2.081 178.027 175.800 0.243 0.000 1.094 179 F CA 0.002 58.106 58.000 0.174 0.000 1.290 179 F CB -0.904 38.171 39.000 0.124 0.000 1.017 179 F HN -0.086 nan 8.300 nan 0.000 0.483 180 F N 1.055 121.207 119.950 0.337 0.000 2.120 180 F HA -0.235 4.292 4.527 -0.000 0.000 0.300 180 F C 2.292 178.275 175.800 0.305 0.000 1.095 180 F CA 1.278 59.450 58.000 0.287 0.000 1.249 180 F CB -0.994 38.201 39.000 0.326 0.000 0.995 180 F HN -0.065 nan 8.300 nan 0.000 0.480 181 A N 0.419 123.326 122.820 0.145 0.000 1.851 181 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 181 A C 2.199 179.804 177.584 0.035 0.000 1.195 181 A CA 1.968 54.001 52.037 -0.007 0.000 0.622 181 A CB -1.344 17.695 19.000 0.065 0.000 0.831 181 A HN 0.406 nan 8.150 nan 0.000 0.444 182 L N -1.085 120.191 121.223 0.088 0.000 1.990 182 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 182 L C 2.488 179.394 176.870 0.060 0.000 1.072 182 L CA 2.506 57.377 54.840 0.052 0.000 0.755 182 L CB -0.956 41.096 42.059 -0.013 0.000 0.889 182 L HN 0.667 nan 8.230 nan 0.000 0.432 183 H N -1.978 117.086 119.070 -0.010 0.000 2.390 183 H HA -0.268 4.288 4.556 -0.000 0.000 0.298 183 H C 1.925 177.251 175.328 -0.002 0.000 1.106 183 H CA 1.848 57.889 56.048 -0.012 0.000 1.297 183 H CB -0.121 29.658 29.762 0.028 0.000 1.375 183 H HN 0.304 nan 8.280 nan 0.000 0.509 184 F N -0.054 119.777 119.950 -0.199 0.000 2.234 184 F HA -0.048 4.479 4.527 -0.000 0.000 0.296 184 F C 2.134 177.908 175.800 -0.043 0.000 1.089 184 F CA 0.709 58.576 58.000 -0.220 0.000 1.343 184 F CB -0.364 38.398 39.000 -0.397 0.000 1.040 184 F HN 0.268 nan 8.300 nan 0.000 0.498 185 L N -0.285 121.101 121.223 0.273 0.000 2.095 185 L HA -0.084 4.256 4.340 -0.000 0.000 0.204 185 L C 2.130 179.110 176.870 0.185 0.000 1.080 185 L CA 1.364 56.364 54.840 0.267 0.000 0.759 185 L CB -0.801 41.326 42.059 0.112 0.000 0.914 185 L HN 0.192 nan 8.230 nan 0.000 0.439 186 L N 0.428 121.667 121.223 0.027 0.000 2.042 186 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 186 L C -0.231 176.570 176.870 -0.116 0.000 1.076 186 L CA 1.298 56.114 54.840 -0.039 0.000 0.749 186 L CB -1.801 40.215 42.059 -0.072 0.000 0.893 186 L HN 0.218 nan 8.230 nan 0.000 0.432 187 P HA -0.190 nan 4.420 nan 0.000 0.216 187 P C 1.338 178.429 177.300 -0.349 0.000 1.150 187 P CA 1.516 64.383 63.100 -0.389 0.000 0.843 187 P CB -0.014 31.322 31.700 -0.607 0.000 0.787 188 F N -0.178 119.745 119.950 -0.044 0.000 2.146 188 F HA -0.055 4.471 4.527 -0.000 0.000 0.298 188 F C 2.480 178.267 175.800 -0.022 0.000 1.096 188 F CA 1.194 59.182 58.000 -0.020 0.000 1.275 188 F CB -1.601 37.404 39.000 0.007 0.000 1.008 188 F HN -0.136 nan 8.300 nan 0.000 0.480 189 A N 0.351 123.252 122.820 0.136 0.000 1.978 189 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 189 A C 2.275 179.871 177.584 0.020 0.000 1.170 189 A CA 1.585 53.663 52.037 0.068 0.000 0.636 189 A CB -1.104 17.922 19.000 0.044 0.000 0.810 189 A HN 0.398 nan 8.150 nan 0.000 0.448 190 I N -0.434 120.120 120.570 -0.026 0.000 2.090 190 I HA -0.301 3.869 4.170 -0.000 0.000 0.236 190 I C 3.042 179.144 176.117 -0.024 0.000 1.064 190 I CA 1.140 62.410 61.300 -0.050 0.000 1.324 190 I CB -0.517 37.428 38.000 -0.092 0.000 1.044 190 I HN 0.363 nan 8.210 nan 0.000 0.399 191 A N 1.003 123.813 122.820 -0.017 0.000 1.940 191 A HA -0.249 4.071 4.320 -0.000 0.000 0.221 191 A C 2.364 179.961 177.584 0.021 0.000 1.190 191 A CA 2.342 54.381 52.037 0.004 0.000 0.647 191 A CB -1.661 17.360 19.000 0.035 0.000 0.821 191 A HN 0.542 nan 8.150 nan 0.000 0.457 192 G N 0.022 108.847 108.800 0.041 0.000 2.511 192 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 192 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 192 G C 1.513 176.428 174.900 0.025 0.000 1.218 192 G CA 1.220 46.341 45.100 0.035 0.000 0.788 192 G HN 0.513 nan 8.290 nan 0.000 0.560 193 I N 0.736 121.322 120.570 0.027 0.000 2.264 193 I HA -0.189 3.980 4.170 -0.000 0.000 0.248 193 I C 2.944 179.092 176.117 0.051 0.000 1.111 193 I CA 1.427 62.752 61.300 0.041 0.000 1.382 193 I CB -0.590 37.424 38.000 0.024 0.000 1.060 193 I HN 0.107 nan 8.210 nan 0.000 0.418 194 T N 1.241 115.804 114.554 0.013 0.000 2.778 194 T HA -0.142 4.208 4.350 -0.000 0.000 0.269 194 T C 1.927 176.670 174.700 0.073 0.000 1.050 194 T CA 1.141 63.256 62.100 0.026 0.000 1.137 194 T CB -0.088 68.769 68.868 -0.018 0.000 0.860 194 T HN 0.148 nan 8.240 nan 0.000 0.468 195 I N 1.294 121.880 120.570 0.026 0.000 2.113 195 I HA -0.119 4.051 4.170 -0.000 0.000 0.238 195 I C 2.376 178.483 176.117 -0.016 0.000 1.070 195 I CA 1.163 62.454 61.300 -0.016 0.000 1.332 195 I CB -1.167 36.810 38.000 -0.039 0.000 1.044 195 I HN 0.213 nan 8.210 nan 0.000 0.402 196 I N 0.426 120.999 120.570 0.005 0.000 2.145 196 I HA -0.369 3.801 4.170 -0.000 0.000 0.244 196 I C 2.611 178.789 176.117 0.101 0.000 1.075 196 I CA 1.832 63.121 61.300 -0.018 0.000 1.332 196 I CB -1.922 36.127 38.000 0.082 0.000 1.033 196 I HN 0.347 nan 8.210 nan 0.000 0.410 197 H N 1.530 120.668 119.070 0.113 0.000 2.257 197 H HA -0.179 4.377 4.556 -0.000 0.000 0.292 197 H C 2.280 177.709 175.328 0.168 0.000 1.075 197 H CA 2.104 58.267 56.048 0.192 0.000 1.212 197 H CB -0.522 29.314 29.762 0.123 0.000 1.354 197 H HN 0.210 nan 8.280 nan 0.000 0.497 198 L N -0.524 120.784 121.223 0.142 0.000 2.129 198 L HA -0.243 4.096 4.340 -0.000 0.000 0.212 198 L C 2.525 179.376 176.870 -0.031 0.000 1.087 198 L CA 1.731 56.601 54.840 0.050 0.000 0.757 198 L CB -0.754 41.300 42.059 -0.009 0.000 0.896 198 L HN 0.424 nan 8.230 nan 0.000 0.434 199 T N -0.154 114.320 114.554 -0.134 0.000 2.622 199 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 199 T C 1.591 176.220 174.700 -0.117 0.000 1.047 199 T CA 1.594 63.556 62.100 -0.230 0.000 1.159 199 T CB -0.387 68.268 68.868 -0.355 0.000 0.863 199 T HN 0.104 nan 8.240 nan 0.000 0.422 200 F N 0.856 120.792 119.950 -0.022 0.000 2.202 200 F HA -0.005 4.522 4.527 -0.000 0.000 0.301 200 F C 2.041 177.801 175.800 -0.066 0.000 1.082 200 F CA 0.285 58.272 58.000 -0.023 0.000 1.313 200 F CB -0.864 38.142 39.000 0.011 0.000 1.024 200 F HN 0.065 nan 8.300 nan 0.000 0.495 201 L N 0.027 121.319 121.223 0.115 0.000 1.948 201 L HA -0.235 4.105 4.340 -0.000 0.000 0.212 201 L C 2.329 179.199 176.870 -0.001 0.000 1.074 201 L CA 2.058 56.897 54.840 -0.002 0.000 0.753 201 L CB -1.302 40.780 42.059 0.038 0.000 0.888 201 L HN 0.070 nan 8.230 nan 0.000 0.432 202 H N -0.614 118.397 119.070 -0.098 0.000 2.501 202 H HA -0.199 4.357 4.556 -0.000 0.000 0.296 202 H C 2.089 177.360 175.328 -0.094 0.000 1.115 202 H CA 1.399 57.392 56.048 -0.092 0.000 1.242 202 H CB -0.265 29.448 29.762 -0.082 0.000 1.363 202 H HN 0.463 nan 8.280 nan 0.000 0.537 203 E N 0.675 120.895 120.200 0.034 0.000 2.031 203 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 203 E C 0.408 176.972 176.600 -0.060 0.000 0.994 203 E CA 1.145 57.544 56.400 -0.001 0.000 0.800 203 E CB 0.095 29.815 29.700 0.035 0.000 0.752 203 E HN 0.449 nan 8.360 nan 0.000 0.447 204 S N -0.606 114.997 115.700 -0.163 0.000 2.475 204 S HA 0.695 5.165 4.470 -0.000 0.000 0.298 204 S C 0.608 175.031 174.600 -0.294 0.000 1.119 204 S CA -0.613 57.435 58.200 -0.253 0.000 1.085 204 S CB 1.717 64.627 63.200 -0.484 0.000 1.028 204 S HN 0.281 nan 8.310 nan 0.000 0.489 205 G N 2.185 110.886 108.800 -0.165 0.000 2.794 205 G HA2 0.311 4.271 3.960 -0.000 0.000 0.249 205 G HA3 0.311 4.271 3.960 -0.000 0.000 0.249 205 G C 0.153 174.980 174.900 -0.122 0.000 1.236 205 G CA -0.545 44.475 45.100 -0.133 0.000 0.880 205 G HN 0.835 nan 8.290 nan 0.000 0.586 206 S N -1.285 114.373 115.700 -0.071 0.000 2.596 206 S HA 0.005 4.475 4.470 -0.000 0.000 0.260 206 S C 1.550 176.275 174.600 0.207 0.000 1.336 206 S CA -0.017 58.227 58.200 0.074 0.000 0.993 206 S CB 0.893 64.085 63.200 -0.014 0.000 0.923 206 S HN 0.772 nan 8.310 nan 0.000 0.567 207 N N 1.125 120.074 118.700 0.415 0.000 2.119 207 N HA -0.091 4.649 4.740 -0.000 0.000 0.190 207 N C -0.186 175.312 175.510 -0.019 0.000 1.068 207 N CA 1.038 54.270 53.050 0.303 0.000 0.872 207 N CB -0.048 38.662 38.487 0.371 0.000 1.053 207 N HN 0.789 nan 8.380 nan 0.000 0.447 208 N N -1.625 116.919 118.700 -0.260 0.000 4.248 208 N HA -0.065 4.675 4.740 -0.000 0.000 0.329 208 N C -2.658 172.717 175.510 -0.226 0.000 2.216 208 N CA -0.101 52.587 53.050 -0.603 0.000 2.767 208 N CB -0.724 37.566 38.487 -0.328 0.000 0.350 208 N HN 0.109 nan 8.380 nan 0.000 0.559 209 P HA -0.152 nan 4.420 nan 0.000 0.220 209 P C 1.243 178.623 177.300 0.133 0.000 1.144 209 P CA 1.096 64.333 63.100 0.229 0.000 0.800 209 P CB 0.222 32.044 31.700 0.203 0.000 0.772 210 L N -1.599 119.619 121.223 -0.007 0.000 2.418 210 L HA 0.134 4.474 4.340 -0.000 0.000 0.218 210 L C 1.648 178.480 176.870 -0.063 0.000 1.125 210 L CA 0.915 55.726 54.840 -0.049 0.000 0.835 210 L CB -1.071 41.003 42.059 0.025 0.000 0.953 210 L HN 0.106 nan 8.230 nan 0.000 0.454 211 G N 1.799 110.577 108.800 -0.038 0.000 2.198 211 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.260 211 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.260 211 G C 0.152 175.033 174.900 -0.032 0.000 1.025 211 G CA 0.700 45.764 45.100 -0.060 0.000 0.769 211 G HN 0.510 nan 8.290 nan 0.000 0.507 212 I N -3.235 117.329 120.570 -0.009 0.000 2.769 212 I HA 0.798 4.968 4.170 -0.000 0.000 0.298 212 I C 0.472 176.587 176.117 -0.004 0.000 1.128 212 I CA -0.804 60.500 61.300 0.008 0.000 1.031 212 I CB 1.905 39.931 38.000 0.043 0.000 1.235 212 I HN 0.230 nan 8.210 nan 0.000 0.423 213 S N 2.796 118.496 115.700 -0.000 0.000 2.631 213 S HA -0.049 4.421 4.470 -0.000 0.000 0.311 213 S C 0.912 175.504 174.600 -0.013 0.000 1.254 213 S CA 0.608 58.807 58.200 -0.002 0.000 1.039 213 S CB 0.125 63.326 63.200 0.002 0.000 0.753 213 S HN 1.013 nan 8.310 nan 0.000 0.494 214 S N 1.879 117.566 115.700 -0.022 0.000 2.749 214 S HA 0.249 4.719 4.470 -0.000 0.000 0.246 214 S C 0.328 174.909 174.600 -0.032 0.000 1.023 214 S CA -0.426 57.751 58.200 -0.038 0.000 1.012 214 S CB 0.304 63.462 63.200 -0.070 0.000 0.942 214 S HN 0.701 nan 8.310 nan 0.000 0.531 215 D N 2.710 123.099 120.400 -0.019 0.000 2.310 215 D HA -0.028 4.612 4.640 -0.000 0.000 0.212 215 D C 1.610 177.903 176.300 -0.013 0.000 0.965 215 D CA 1.017 55.009 54.000 -0.014 0.000 0.879 215 D CB -0.253 40.543 40.800 -0.007 0.000 0.921 215 D HN 0.502 nan 8.370 nan 0.000 0.510 216 S N 0.020 115.712 115.700 -0.014 0.000 2.447 216 S HA -0.080 4.390 4.470 -0.000 0.000 0.233 216 S C 1.143 175.732 174.600 -0.018 0.000 1.006 216 S CA 0.777 58.969 58.200 -0.013 0.000 0.957 216 S CB 0.426 63.619 63.200 -0.012 0.000 0.773 216 S HN 0.221 nan 8.310 nan 0.000 0.507 217 D N 0.215 120.599 120.400 -0.027 0.000 3.361 217 D HA 0.322 4.962 4.640 -0.000 0.000 0.202 217 D C -0.842 175.438 176.300 -0.034 0.000 1.208 217 D CA -0.197 53.781 54.000 -0.037 0.000 1.397 217 D CB 0.231 40.999 40.800 -0.054 0.000 0.948 217 D HN -0.064 nan 8.370 nan 0.000 0.167 218 K N 0.431 120.803 120.400 -0.047 0.000 6.568 218 K HA -0.113 4.207 4.320 -0.000 0.000 0.743 218 K C -0.483 176.115 176.600 -0.003 0.000 1.943 218 K CA 0.192 56.460 56.287 -0.030 0.000 1.677 218 K CB -1.414 31.074 32.500 -0.020 0.000 1.940 218 K HN 0.347 nan 8.250 nan 0.000 0.318 219 I N 0.623 121.195 120.570 0.004 0.000 2.664 219 I HA 0.495 4.665 4.170 -0.000 0.000 0.308 219 I C -1.825 174.423 176.117 0.218 0.000 0.984 219 I CA -2.755 58.585 61.300 0.067 0.000 1.213 219 I CB 1.103 38.990 38.000 -0.188 0.000 1.379 219 I HN 0.223 nan 8.210 nan 0.000 0.501 220 P HA -0.046 nan 4.420 nan 0.000 0.269 220 P C 0.611 178.151 177.300 0.400 0.000 1.252 220 P CA 0.109 63.387 63.100 0.297 0.000 0.780 220 P CB 0.480 32.326 31.700 0.242 0.000 0.829 221 F N 5.023 125.119 119.950 0.243 0.000 2.060 221 F HA -0.365 4.162 4.527 -0.000 0.000 0.293 221 F C 2.361 178.354 175.800 0.321 0.000 1.096 221 F CA 2.634 60.807 58.000 0.287 0.000 1.241 221 F CB -1.074 38.020 39.000 0.156 0.000 0.959 221 F HN 0.456 nan 8.300 nan 0.000 0.499 222 H N 1.226 120.580 119.070 0.473 0.000 2.610 222 H HA -0.131 4.425 4.556 -0.000 0.000 0.298 222 H C -0.677 174.688 175.328 0.062 0.000 1.035 222 H CA 2.676 58.897 56.048 0.288 0.000 1.123 222 H CB -1.897 27.986 29.762 0.201 0.000 1.447 222 H HN 0.155 nan 8.280 nan 0.000 0.659 223 P HA -0.279 nan 4.420 nan 0.000 0.222 223 P C 0.913 177.870 177.300 -0.572 0.000 1.157 223 P CA 2.332 64.946 63.100 -0.810 0.000 0.905 223 P CB -0.305 30.976 31.700 -0.699 0.000 0.792 224 Y N -1.401 118.800 120.300 -0.165 0.000 2.433 224 Y HA -0.081 4.469 4.550 -0.000 0.000 0.250 224 Y C 2.981 178.669 175.900 -0.354 0.000 1.027 224 Y CA 1.123 59.062 58.100 -0.269 0.000 1.040 224 Y CB -1.929 36.297 38.460 -0.390 0.000 1.033 224 Y HN -0.175 nan 8.280 nan 0.000 0.469 225 Y N 0.894 121.055 120.300 -0.231 0.000 2.298 225 Y HA -0.289 4.261 4.550 -0.000 0.000 0.287 225 Y C 2.807 178.415 175.900 -0.487 0.000 1.164 225 Y CA 1.453 59.250 58.100 -0.505 0.000 1.229 225 Y CB -1.030 36.876 38.460 -0.923 0.000 0.977 225 Y HN 0.280 nan 8.280 nan 0.000 0.538 226 S N -0.310 115.207 115.700 -0.305 0.000 2.359 226 S HA -0.267 4.203 4.470 -0.000 0.000 0.224 226 S C 1.858 176.391 174.600 -0.112 0.000 1.035 226 S CA 1.440 59.648 58.200 0.015 0.000 1.018 226 S CB -1.208 62.130 63.200 0.231 0.000 0.876 226 S HN 0.324 nan 8.310 nan 0.000 0.448 227 F N 2.291 122.186 119.950 -0.091 0.000 2.102 227 F HA 0.062 4.589 4.527 -0.000 0.000 0.298 227 F C 2.693 178.444 175.800 -0.083 0.000 1.105 227 F CA 1.611 59.557 58.000 -0.090 0.000 1.239 227 F CB -0.522 38.388 39.000 -0.150 0.000 0.991 227 F HN 0.197 nan 8.300 nan 0.000 0.474 228 K N 0.185 120.623 120.400 0.063 0.000 2.103 228 K HA -0.208 4.112 4.320 -0.000 0.000 0.207 228 K C 1.580 178.197 176.600 0.030 0.000 1.048 228 K CA 2.036 58.325 56.287 0.003 0.000 0.930 228 K CB -0.163 32.272 32.500 -0.109 0.000 0.716 228 K HN 0.134 nan 8.250 nan 0.000 0.444 229 D N 0.457 120.881 120.400 0.039 0.000 2.103 229 D HA -0.106 4.534 4.640 -0.000 0.000 0.199 229 D C 1.758 178.074 176.300 0.027 0.000 0.978 229 D CA 1.151 55.179 54.000 0.047 0.000 0.829 229 D CB -0.142 40.720 40.800 0.104 0.000 0.981 229 D HN 0.282 nan 8.370 nan 0.000 0.464 230 I N 0.349 120.930 120.570 0.018 0.000 2.530 230 I HA -0.201 3.969 4.170 -0.000 0.000 0.257 230 I C 2.106 178.238 176.117 0.026 0.000 1.179 230 I CA 0.401 61.705 61.300 0.007 0.000 1.440 230 I CB -0.112 37.871 38.000 -0.028 0.000 1.087 230 I HN 0.004 nan 8.210 nan 0.000 0.440 231 L N 0.981 122.228 121.223 0.040 0.000 2.102 231 L HA 0.122 4.462 4.340 -0.000 0.000 0.202 231 L C 2.420 179.297 176.870 0.012 0.000 1.076 231 L CA 1.828 56.690 54.840 0.037 0.000 0.761 231 L CB -1.013 41.073 42.059 0.045 0.000 0.921 231 L HN 0.126 nan 8.230 nan 0.000 0.444 232 G N 0.146 108.941 108.800 -0.008 0.000 2.432 232 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.219 232 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.219 232 G C 1.540 176.428 174.900 -0.020 0.000 1.135 232 G CA 0.808 45.879 45.100 -0.048 0.000 0.767 232 G HN 0.349 nan 8.290 nan 0.000 0.550 233 L N 1.942 123.165 121.223 -0.000 0.000 1.955 233 L HA -0.125 4.215 4.340 -0.000 0.000 0.213 233 L C 3.106 179.977 176.870 0.003 0.000 1.072 233 L CA 3.025 57.875 54.840 0.016 0.000 0.755 233 L CB -1.542 40.523 42.059 0.009 0.000 0.888 233 L HN 0.448 nan 8.230 nan 0.000 0.432 234 T N -2.016 112.540 114.554 0.004 0.000 2.803 234 T HA -0.199 4.151 4.350 -0.000 0.000 0.269 234 T C 2.156 176.860 174.700 0.007 0.000 1.052 234 T CA 1.581 63.683 62.100 0.004 0.000 1.136 234 T CB -0.604 68.274 68.868 0.017 0.000 0.864 234 T HN 0.387 nan 8.240 nan 0.000 0.467 235 L N -0.184 121.048 121.223 0.015 0.000 1.988 235 L HA 0.121 4.461 4.340 -0.000 0.000 0.207 235 L C 2.591 179.481 176.870 0.033 0.000 1.071 235 L CA 0.967 55.824 54.840 0.029 0.000 0.744 235 L CB -0.493 41.584 42.059 0.031 0.000 0.893 235 L HN 0.224 nan 8.230 nan 0.000 0.433 236 M N -0.127 119.502 119.600 0.048 0.000 2.704 236 M HA -0.013 4.467 4.480 -0.000 0.000 0.215 236 M C 1.232 177.373 176.300 -0.265 0.000 1.156 236 M CA 0.786 56.136 55.300 0.084 0.000 1.002 236 M CB -0.436 32.414 32.600 0.417 0.000 1.781 236 M HN 0.216 nan 8.290 nan 0.000 0.486 237 L N -0.996 120.127 121.223 -0.167 0.000 2.609 237 L HA 0.154 4.494 4.340 -0.000 0.000 0.230 237 L C 1.995 178.850 176.870 -0.025 0.000 1.064 237 L CA 1.181 55.899 54.840 -0.203 0.000 0.873 237 L CB -0.057 41.940 42.059 -0.104 0.000 1.139 237 L HN 0.096 nan 8.230 nan 0.000 0.490 238 T N 0.717 115.276 114.554 0.007 0.000 2.812 238 T HA -0.028 4.322 4.350 -0.000 0.000 0.264 238 T C -0.812 173.934 174.700 0.077 0.000 1.042 238 T CA 1.606 63.738 62.100 0.053 0.000 1.140 238 T CB -0.698 68.202 68.868 0.054 0.000 0.870 238 T HN 0.221 nan 8.240 nan 0.000 0.445 239 P HA -0.061 nan 4.420 nan 0.000 0.212 239 P C 1.362 178.735 177.300 0.122 0.000 1.180 239 P CA 0.713 63.875 63.100 0.102 0.000 0.906 239 P CB -0.207 31.564 31.700 0.119 0.000 0.782 240 F N 0.260 120.157 119.950 -0.087 0.000 2.147 240 F HA -0.209 4.318 4.527 -0.000 0.000 0.301 240 F C 1.788 177.566 175.800 -0.036 0.000 1.084 240 F CA 1.552 59.500 58.000 -0.087 0.000 1.268 240 F CB -0.955 37.854 39.000 -0.320 0.000 1.009 240 F HN -0.219 nan 8.300 nan 0.000 0.486 241 L N -0.482 120.753 121.223 0.020 0.000 2.313 241 L HA -0.127 4.213 4.340 -0.000 0.000 0.214 241 L C 2.114 178.942 176.870 -0.070 0.000 1.119 241 L CA 1.335 56.107 54.840 -0.113 0.000 0.809 241 L CB -0.853 41.224 42.059 0.031 0.000 0.933 241 L HN 0.189 nan 8.230 nan 0.000 0.449 242 T N -0.147 114.438 114.554 0.050 0.000 2.985 242 T HA -0.037 4.313 4.350 -0.000 0.000 0.266 242 T C 1.938 176.745 174.700 0.177 0.000 1.076 242 T CA 0.525 62.754 62.100 0.214 0.000 1.135 242 T CB 0.202 69.213 68.868 0.239 0.000 0.890 242 T HN 0.066 nan 8.240 nan 0.000 0.480 243 L N 1.041 122.285 121.223 0.035 0.000 2.049 243 L HA 0.165 4.505 4.340 -0.000 0.000 0.203 243 L C 2.982 179.829 176.870 -0.039 0.000 1.074 243 L CA 1.603 56.456 54.840 0.021 0.000 0.749 243 L CB -1.609 40.452 42.059 0.003 0.000 0.907 243 L HN 0.225 nan 8.230 nan 0.000 0.439 244 A N -0.674 122.032 122.820 -0.190 0.000 2.076 244 A HA -0.156 4.164 4.320 -0.000 0.000 0.220 244 A C 2.265 179.810 177.584 -0.066 0.000 1.160 244 A CA 1.386 53.321 52.037 -0.171 0.000 0.653 244 A CB -0.319 18.453 19.000 -0.380 0.000 0.801 244 A HN 0.418 nan 8.150 nan 0.000 0.455 245 L N -3.235 117.901 121.223 -0.144 0.000 2.388 245 L HA 0.137 4.477 4.340 -0.000 0.000 0.209 245 L C 2.126 178.754 176.870 -0.403 0.000 1.061 245 L CA 0.475 55.148 54.840 -0.278 0.000 0.834 245 L CB -0.157 41.609 42.059 -0.487 0.000 1.029 245 L HN 0.386 nan 8.230 nan 0.000 0.473 246 F N -0.520 119.442 119.950 0.019 0.000 2.298 246 F HA 0.109 4.636 4.527 -0.000 0.000 0.282 246 F C 1.298 177.104 175.800 0.011 0.000 1.045 246 F CA 0.249 58.256 58.000 0.012 0.000 1.280 246 F CB -0.046 38.958 39.000 0.007 0.000 1.114 246 F HN -0.247 nan 8.300 nan 0.000 0.546 247 S N 1.474 117.288 115.700 0.189 0.000 2.328 247 S HA 0.277 4.747 4.470 -0.000 0.000 0.204 247 S C -2.072 172.582 174.600 0.091 0.000 1.475 247 S CA -0.991 57.278 58.200 0.116 0.000 1.148 247 S CB 1.035 64.293 63.200 0.097 0.000 1.077 247 S HN -0.122 nan 8.310 nan 0.000 0.479 248 P HA -0.067 nan 4.420 nan 0.000 0.213 248 P C 0.401 177.779 177.300 0.130 0.000 1.170 248 P CA 1.177 64.338 63.100 0.102 0.000 0.898 248 P CB 0.035 31.811 31.700 0.126 0.000 0.787 249 N N -0.600 118.186 118.700 0.144 0.000 2.421 249 N HA 0.001 4.741 4.740 -0.000 0.000 0.201 249 N C 1.404 176.991 175.510 0.128 0.000 1.198 249 N CA -0.169 52.985 53.050 0.173 0.000 0.838 249 N CB -0.578 38.038 38.487 0.214 0.000 1.011 249 N HN 0.003 nan 8.380 nan 0.000 0.463 250 L N 0.176 121.458 121.223 0.099 0.000 1.963 250 L HA -0.169 4.171 4.340 -0.000 0.000 0.220 250 L C 1.059 177.969 176.870 0.067 0.000 1.076 250 L CA 2.014 56.894 54.840 0.068 0.000 0.772 250 L CB -0.563 41.529 42.059 0.055 0.000 0.892 250 L HN 0.235 nan 8.230 nan 0.000 0.435 251 L N -0.292 120.983 121.223 0.087 0.000 2.627 251 L HA 0.186 4.526 4.340 -0.000 0.000 0.233 251 L C 0.960 177.938 176.870 0.179 0.000 1.144 251 L CA 0.435 55.338 54.840 0.104 0.000 0.892 251 L CB -0.859 41.291 42.059 0.152 0.000 1.039 251 L HN 0.258 nan 8.230 nan 0.000 0.442 252 G N -0.929 107.972 108.800 0.169 0.000 2.605 252 G HA2 0.227 4.187 3.960 -0.000 0.000 0.304 252 G HA3 0.227 4.187 3.960 -0.000 0.000 0.304 252 G C -0.896 174.134 174.900 0.217 0.000 1.333 252 G CA -0.431 44.783 45.100 0.191 0.000 0.973 252 G HN -0.060 nan 8.290 nan 0.000 0.507 253 D N 3.615 124.131 120.400 0.194 0.000 2.648 253 D HA -0.049 4.591 4.640 -0.000 0.000 0.229 253 D C -0.692 175.787 176.300 0.298 0.000 1.119 253 D CA -0.842 53.281 54.000 0.205 0.000 0.850 253 D CB 1.801 42.715 40.800 0.190 0.000 1.169 253 D HN 0.233 nan 8.370 nan 0.000 0.489 254 P HA -0.073 nan 4.420 nan 0.000 0.227 254 P C 1.016 178.528 177.300 0.353 0.000 1.161 254 P CA 0.439 63.721 63.100 0.304 0.000 0.788 254 P CB 0.463 32.207 31.700 0.073 0.000 0.822 255 E N 1.515 121.861 120.200 0.243 0.000 2.160 255 E HA -0.202 4.147 4.350 -0.000 0.000 0.195 255 E C 1.701 178.442 176.600 0.234 0.000 0.991 255 E CA 1.120 57.639 56.400 0.197 0.000 0.810 255 E CB -1.130 28.660 29.700 0.151 0.000 0.742 255 E HN 0.053 nan 8.360 nan 0.000 0.466 256 N N -0.945 117.915 118.700 0.267 0.000 2.501 256 N HA -0.026 4.714 4.740 -0.000 0.000 0.195 256 N C -0.083 175.533 175.510 0.176 0.000 1.213 256 N CA 0.207 53.360 53.050 0.171 0.000 0.864 256 N CB -0.209 38.334 38.487 0.093 0.000 0.999 256 N HN 0.119 nan 8.380 nan 0.000 0.454 257 F N -1.058 118.997 119.950 0.176 0.000 2.727 257 F HA 0.267 4.793 4.527 -0.000 0.000 0.302 257 F C 0.741 176.696 175.800 0.258 0.000 1.097 257 F CA 0.163 58.310 58.000 0.245 0.000 1.330 257 F CB 0.402 39.501 39.000 0.166 0.000 1.084 257 F HN -0.173 nan 8.300 nan 0.000 0.578 258 T N 2.445 117.158 114.554 0.266 0.000 2.743 258 T HA 0.283 4.633 4.350 -0.000 0.000 0.292 258 T C -2.353 172.272 174.700 -0.124 0.000 0.972 258 T CA -1.705 60.428 62.100 0.054 0.000 0.967 258 T CB 1.294 70.190 68.868 0.046 0.000 0.926 258 T HN -0.270 nan 8.240 nan 0.000 0.459 259 P HA 0.040 nan 4.420 nan 0.000 0.269 259 P C -0.782 176.336 177.300 -0.304 0.000 1.200 259 P CA -0.115 62.566 63.100 -0.698 0.000 0.779 259 P CB 0.415 31.589 31.700 -0.877 0.000 0.841 260 A N 2.038 124.699 122.820 -0.265 0.000 2.462 260 A HA 0.259 4.579 4.320 -0.000 0.000 0.243 260 A C 0.351 177.697 177.584 -0.397 0.000 1.076 260 A CA 0.254 52.057 52.037 -0.391 0.000 0.773 260 A CB -0.588 17.990 19.000 -0.703 0.000 1.010 260 A HN 0.607 nan 8.150 nan 0.000 0.493 261 N N 2.136 120.603 118.700 -0.388 0.000 2.576 261 N HA 0.425 5.165 4.740 -0.000 0.000 0.269 261 N C -2.575 172.739 175.510 -0.327 0.000 1.058 261 N CA -1.961 50.928 53.050 -0.267 0.000 0.860 261 N CB 1.731 40.164 38.487 -0.090 0.000 1.249 261 N HN 0.114 nan 8.380 nan 0.000 0.525 262 P HA -0.049 nan 4.420 nan 0.000 0.229 262 P C 0.333 177.673 177.300 0.067 0.000 1.150 262 P CA 0.723 63.454 63.100 -0.614 0.000 0.765 262 P CB 0.276 31.731 31.700 -0.409 0.000 0.783 263 L N -2.862 118.423 121.223 0.104 0.000 2.664 263 L HA 0.134 4.473 4.340 -0.000 0.000 0.233 263 L C 0.295 177.218 176.870 0.087 0.000 1.113 263 L CA 0.379 55.294 54.840 0.124 0.000 0.896 263 L CB 0.423 42.502 42.059 0.033 0.000 1.163 263 L HN -0.301 nan 8.230 nan 0.000 0.497 264 V N -0.588 119.384 119.914 0.097 0.000 2.488 264 V HA 0.375 4.495 4.120 -0.000 0.000 0.293 264 V C -0.072 175.773 176.094 -0.415 0.000 1.027 264 V CA -0.796 61.425 62.300 -0.131 0.000 0.862 264 V CB 1.525 33.292 31.823 -0.093 0.000 1.008 264 V HN 0.264 nan 8.190 nan 0.000 0.428 265 T N 3.396 117.368 114.554 -0.970 0.000 2.856 265 T HA 0.632 4.982 4.350 -0.000 0.000 0.292 265 T C -2.335 171.992 174.700 -0.621 0.000 0.980 265 T CA -1.774 59.408 62.100 -1.530 0.000 1.091 265 T CB 1.535 69.481 68.868 -1.537 0.000 0.936 265 T HN 0.403 nan 8.240 nan 0.000 0.503 266 P HA 0.341 nan 4.420 nan 0.000 0.272 266 P C -2.542 174.651 177.300 -0.178 0.000 1.240 266 P CA -1.264 61.711 63.100 -0.208 0.000 0.791 266 P CB -0.387 31.253 31.700 -0.100 0.000 0.978 267 P HA 0.214 nan 4.420 nan 0.000 0.281 267 P C -1.011 176.265 177.300 -0.040 0.000 1.249 267 P CA -0.162 62.855 63.100 -0.139 0.000 0.810 267 P CB 0.164 31.692 31.700 -0.286 0.000 1.008 268 H N -0.419 118.637 119.070 -0.024 0.000 2.929 268 H HA -0.105 4.451 4.556 -0.000 0.000 0.341 268 H C -0.553 174.772 175.328 -0.006 0.000 1.258 268 H CA -0.526 55.520 56.048 -0.003 0.000 1.185 268 H CB -1.805 27.961 29.762 0.006 0.000 1.553 268 H HN 0.336 nan 8.280 nan 0.000 0.438 269 I N 2.707 123.333 120.570 0.093 0.000 2.304 269 I HA 0.162 4.332 4.170 -0.000 0.000 0.291 269 I C 0.545 176.658 176.117 -0.007 0.000 1.018 269 I CA -0.138 61.188 61.300 0.043 0.000 1.260 269 I CB 1.077 39.090 38.000 0.022 0.000 1.390 269 I HN 0.256 nan 8.210 nan 0.000 0.475 270 K N 7.646 128.029 120.400 -0.027 0.000 2.376 270 K HA 0.638 4.958 4.320 -0.000 0.000 0.257 270 K C -2.912 173.578 176.600 -0.183 0.000 0.939 270 K CA -1.764 54.443 56.287 -0.133 0.000 0.809 270 K CB 1.811 34.279 32.500 -0.053 0.000 1.121 270 K HN 0.148 nan 8.250 nan 0.000 0.425 271 P HA 0.029 nan 4.420 nan 0.000 0.272 271 P C -0.982 176.159 177.300 -0.266 0.000 1.223 271 P CA -0.288 62.632 63.100 -0.299 0.000 0.784 271 P CB 0.418 31.844 31.700 -0.457 0.000 0.923 272 E N 2.167 122.141 120.200 -0.377 0.000 2.480 272 E HA -0.092 4.258 4.350 -0.000 0.000 0.258 272 E C 1.441 177.574 176.600 -0.779 0.000 0.984 272 E CA -0.205 55.786 56.400 -0.681 0.000 0.930 272 E CB -0.302 28.654 29.700 -1.240 0.000 0.936 272 E HN 0.551 nan 8.360 nan 0.000 0.466 273 W N 4.629 125.606 121.300 -0.537 0.000 2.256 273 W HA -0.438 4.222 4.660 -0.000 0.000 0.341 273 W C 1.071 177.428 176.519 -0.270 0.000 1.372 273 W CA 1.900 59.048 57.345 -0.327 0.000 1.342 273 W CB -1.407 27.936 29.460 -0.195 0.000 1.107 273 W HN 0.776 nan 8.180 nan 0.000 0.474 274 Y N -1.876 117.657 120.300 -1.279 0.000 2.736 274 Y HA 0.045 4.595 4.550 -0.000 0.000 0.298 274 Y C 1.409 177.073 175.900 -0.392 0.000 1.156 274 Y CA 0.264 57.668 58.100 -1.160 0.000 1.384 274 Y CB -1.886 35.320 38.460 -2.090 0.000 0.976 274 Y HN -0.118 nan 8.280 nan 0.000 0.556 275 F N -0.909 118.884 119.950 -0.262 0.000 2.784 275 F HA 0.268 4.795 4.527 -0.000 0.000 0.323 275 F C 1.682 177.337 175.800 -0.243 0.000 1.085 275 F CA -1.207 56.660 58.000 -0.222 0.000 1.196 275 F CB -0.469 38.356 39.000 -0.292 0.000 1.053 275 F HN 0.093 nan 8.300 nan 0.000 0.578 276 L N 0.020 121.292 121.223 0.082 0.000 1.990 276 L HA -0.302 4.038 4.340 -0.000 0.000 0.213 276 L C 2.694 179.630 176.870 0.110 0.000 1.072 276 L CA 2.249 57.165 54.840 0.127 0.000 0.755 276 L CB -1.157 40.997 42.059 0.157 0.000 0.889 276 L HN 0.225 nan 8.230 nan 0.000 0.432 277 F N 0.410 120.414 119.950 0.091 0.000 2.043 277 F HA -0.279 4.248 4.527 -0.000 0.000 0.297 277 F C 2.527 178.328 175.800 0.002 0.000 1.118 277 F CA 1.068 59.075 58.000 0.011 0.000 1.202 277 F CB -1.389 37.589 39.000 -0.035 0.000 0.965 277 F HN -0.019 nan 8.300 nan 0.000 0.482 278 A N 0.397 122.470 122.820 -1.245 0.000 1.859 278 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 278 A C 2.195 179.608 177.584 -0.285 0.000 1.198 278 A CA 1.976 53.563 52.037 -0.749 0.000 0.629 278 A CB -1.918 16.564 19.000 -0.864 0.000 0.830 278 A HN 0.708 nan 8.150 nan 0.000 0.446 279 Y N 0.778 120.869 120.300 -0.348 0.000 2.030 279 Y HA -0.303 4.247 4.550 -0.000 0.000 0.272 279 Y C 2.716 178.521 175.900 -0.159 0.000 1.185 279 Y CA 1.887 59.857 58.100 -0.216 0.000 1.120 279 Y CB -1.064 37.298 38.460 -0.162 0.000 0.955 279 Y HN 0.361 nan 8.280 nan 0.000 0.495 280 A N 0.610 123.300 122.820 -0.216 0.000 1.884 280 A HA -0.277 4.043 4.320 -0.000 0.000 0.219 280 A C 2.428 179.859 177.584 -0.255 0.000 1.197 280 A CA 2.638 54.502 52.037 -0.289 0.000 0.637 280 A CB -1.410 17.517 19.000 -0.121 0.000 0.827 280 A HN 0.631 nan 8.150 nan 0.000 0.450 281 I N -0.545 119.930 120.570 -0.159 0.000 2.163 281 I HA -0.244 3.926 4.170 -0.000 0.000 0.243 281 I C 2.505 178.528 176.117 -0.156 0.000 1.085 281 I CA 1.135 62.363 61.300 -0.120 0.000 1.347 281 I CB -0.445 37.538 38.000 -0.028 0.000 1.044 281 I HN 0.363 nan 8.210 nan 0.000 0.408 282 L N 2.061 123.178 121.223 -0.177 0.000 2.013 282 L HA -0.168 4.172 4.340 -0.000 0.000 0.212 282 L C 1.592 178.345 176.870 -0.194 0.000 1.073 282 L CA 1.857 56.598 54.840 -0.165 0.000 0.753 282 L CB -0.817 41.151 42.059 -0.150 0.000 0.890 282 L HN 0.374 nan 8.230 nan 0.000 0.432 283 R N -0.191 120.131 120.500 -0.298 0.000 2.204 283 R HA 0.352 4.692 4.340 -0.000 0.000 0.341 283 R C 0.067 176.227 176.300 -0.234 0.000 1.035 283 R CA 0.588 56.525 56.100 -0.271 0.000 0.887 283 R CB 0.390 30.460 30.300 -0.382 0.000 1.114 283 R HN 0.312 nan 8.270 nan 0.000 0.473 284 S N 1.851 117.452 115.700 -0.165 0.000 4.706 284 S HA -0.056 4.414 4.470 -0.000 0.000 0.037 284 S C -0.372 174.157 174.600 -0.120 0.000 0.861 284 S CA -0.192 57.925 58.200 -0.139 0.000 0.899 284 S CB -1.369 61.741 63.200 -0.151 0.000 0.329 284 S HN 0.685 nan 8.310 nan 0.000 0.804 285 I N 0.671 121.174 120.570 -0.113 0.000 2.743 285 I HA 0.475 4.644 4.170 -0.000 0.000 0.268 285 I C -3.143 172.925 176.117 -0.082 0.000 1.441 285 I CA -1.368 59.873 61.300 -0.098 0.000 0.912 285 I CB 1.071 39.003 38.000 -0.114 0.000 1.410 285 I HN -0.130 nan 8.210 nan 0.000 0.540 286 P HA 0.057 nan 4.420 nan 0.000 0.188 286 P C -0.840 176.434 177.300 -0.044 0.000 1.353 286 P CA 0.734 63.801 63.100 -0.055 0.000 1.027 286 P CB -0.396 31.276 31.700 -0.047 0.000 1.709 287 N N 0.790 119.463 118.700 -0.045 0.000 2.371 287 N HA 0.075 4.815 4.740 -0.000 0.000 0.280 287 N C 0.502 175.991 175.510 -0.035 0.000 1.084 287 N CA -0.571 52.458 53.050 -0.035 0.000 0.892 287 N CB 1.531 39.997 38.487 -0.035 0.000 1.653 287 N HN -0.175 nan 8.380 nan 0.000 0.480 288 K N 1.961 122.347 120.400 -0.024 0.000 1.978 288 K HA -0.155 4.165 4.320 -0.000 0.000 0.214 288 K C 1.655 178.236 176.600 -0.031 0.000 1.049 288 K CA 1.417 57.689 56.287 -0.025 0.000 0.939 288 K CB -0.149 32.344 32.500 -0.012 0.000 0.721 288 K HN 0.468 nan 8.250 nan 0.000 0.441 289 L N 0.887 122.094 121.223 -0.026 0.000 1.955 289 L HA -0.120 4.220 4.340 -0.000 0.000 0.213 289 L C 2.317 179.170 176.870 -0.028 0.000 1.072 289 L CA 2.567 57.391 54.840 -0.027 0.000 0.755 289 L CB -1.271 40.773 42.059 -0.026 0.000 0.888 289 L HN 0.433 nan 8.230 nan 0.000 0.432 290 G N -1.126 107.655 108.800 -0.032 0.000 2.599 290 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.219 290 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.219 290 G C 1.531 176.404 174.900 -0.045 0.000 1.193 290 G CA 1.021 46.099 45.100 -0.037 0.000 0.778 290 G HN 0.686 nan 8.290 nan 0.000 0.589 291 G N 0.218 108.985 108.800 -0.055 0.000 2.529 291 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.219 291 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.219 291 G C 1.829 176.695 174.900 -0.056 0.000 1.177 291 G CA 1.615 46.673 45.100 -0.069 0.000 0.773 291 G HN 0.399 nan 8.290 nan 0.000 0.573 292 V N 1.012 120.899 119.914 -0.044 0.000 2.255 292 V HA -0.150 3.970 4.120 -0.000 0.000 0.247 292 V C 2.907 178.998 176.094 -0.004 0.000 1.051 292 V CA 1.401 63.680 62.300 -0.034 0.000 1.018 292 V CB -0.496 31.312 31.823 -0.026 0.000 0.641 292 V HN 0.242 nan 8.190 nan 0.000 0.445 293 L N 0.117 121.343 121.223 0.004 0.000 1.990 293 L HA -0.257 4.083 4.340 -0.000 0.000 0.213 293 L C 2.784 179.694 176.870 0.067 0.000 1.072 293 L CA 2.721 57.581 54.840 0.033 0.000 0.755 293 L CB -1.908 40.164 42.059 0.022 0.000 0.889 293 L HN 0.421 nan 8.230 nan 0.000 0.432 294 A N -0.373 122.466 122.820 0.031 0.000 1.892 294 A HA -0.260 4.060 4.320 -0.000 0.000 0.218 294 A C 2.295 179.961 177.584 0.136 0.000 1.188 294 A CA 2.009 54.074 52.037 0.047 0.000 0.631 294 A CB -0.815 18.137 19.000 -0.079 0.000 0.822 294 A HN 0.367 nan 8.150 nan 0.000 0.447 295 L N -0.265 120.985 121.223 0.045 0.000 1.955 295 L HA -0.105 4.235 4.340 -0.000 0.000 0.213 295 L C 2.750 179.663 176.870 0.072 0.000 1.072 295 L CA 2.424 57.276 54.840 0.019 0.000 0.755 295 L CB -1.259 40.766 42.059 -0.057 0.000 0.888 295 L HN 0.421 nan 8.230 nan 0.000 0.432 296 A N -0.191 122.668 122.820 0.065 0.000 1.873 296 A HA -0.361 3.959 4.320 -0.000 0.000 0.219 296 A C 2.480 180.143 177.584 0.131 0.000 1.269 296 A CA 3.362 55.450 52.037 0.086 0.000 0.671 296 A CB -1.686 17.364 19.000 0.084 0.000 0.842 296 A HN 0.716 nan 8.150 nan 0.000 0.460 297 A N -0.142 122.794 122.820 0.194 0.000 1.903 297 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 297 A C 2.529 180.230 177.584 0.195 0.000 1.191 297 A CA 3.321 55.497 52.037 0.232 0.000 0.638 297 A CB -1.418 17.856 19.000 0.456 0.000 0.823 297 A HN 1.482 nan 8.150 nan 0.000 0.451 298 S N -0.730 115.190 115.700 0.367 0.000 2.389 298 S HA -0.207 4.263 4.470 -0.000 0.000 0.231 298 S C 1.666 176.454 174.600 0.313 0.000 1.052 298 S CA 2.103 60.536 58.200 0.389 0.000 1.053 298 S CB -0.909 62.482 63.200 0.319 0.000 0.886 298 S HN 0.382 nan 8.310 nan 0.000 0.456 299 V N 0.523 120.560 119.914 0.205 0.000 2.690 299 V HA 0.214 4.334 4.120 -0.000 0.000 0.240 299 V C 2.242 178.352 176.094 0.026 0.000 1.078 299 V CA 0.702 63.093 62.300 0.152 0.000 1.102 299 V CB -0.692 31.203 31.823 0.119 0.000 0.800 299 V HN 0.372 nan 8.190 nan 0.000 0.479 300 L N 0.382 121.628 121.223 0.039 0.000 2.351 300 L HA -0.137 4.202 4.340 -0.000 0.000 0.220 300 L C 2.048 178.929 176.870 0.018 0.000 1.127 300 L CA 1.497 56.361 54.840 0.039 0.000 0.786 300 L CB -0.859 41.272 42.059 0.120 0.000 0.914 300 L HN 0.340 nan 8.230 nan 0.000 0.443 301 I N -1.185 119.373 120.570 -0.021 0.000 2.361 301 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 301 I C 2.188 178.269 176.117 -0.060 0.000 1.133 301 I CA 1.298 62.552 61.300 -0.078 0.000 1.413 301 I CB -0.208 37.659 38.000 -0.222 0.000 1.073 301 I HN 0.217 nan 8.210 nan 0.000 0.424 302 L N -0.777 120.397 121.223 -0.080 0.000 2.103 302 L HA -0.294 4.046 4.340 -0.000 0.000 0.215 302 L C 2.451 179.371 176.870 0.083 0.000 1.080 302 L CA 1.507 56.335 54.840 -0.021 0.000 0.764 302 L CB -1.013 40.911 42.059 -0.225 0.000 0.890 302 L HN 0.200 nan 8.230 nan 0.000 0.435 303 F N -0.295 119.682 119.950 0.046 0.000 2.202 303 F HA -0.214 4.313 4.527 -0.000 0.000 0.301 303 F C 2.119 177.773 175.800 -0.243 0.000 1.082 303 F CA 1.106 59.093 58.000 -0.021 0.000 1.313 303 F CB -0.584 38.363 39.000 -0.088 0.000 1.024 303 F HN 0.010 nan 8.300 nan 0.000 0.495 304 L N -0.885 120.283 121.223 -0.091 0.000 2.492 304 L HA -0.059 4.281 4.340 -0.000 0.000 0.223 304 L C 2.191 178.915 176.870 -0.243 0.000 1.132 304 L CA 0.403 55.064 54.840 -0.299 0.000 0.850 304 L CB -0.725 41.235 42.059 -0.165 0.000 0.966 304 L HN 0.006 nan 8.230 nan 0.000 0.454 305 I N 0.826 121.283 120.570 -0.189 0.000 2.145 305 I HA -0.259 3.911 4.170 -0.000 0.000 0.244 305 I C -0.136 175.670 176.117 -0.519 0.000 1.075 305 I CA 1.972 63.048 61.300 -0.373 0.000 1.332 305 I CB -2.269 35.445 38.000 -0.477 0.000 1.033 305 I HN 0.222 nan 8.210 nan 0.000 0.410 306 P HA -0.129 nan 4.420 nan 0.000 0.222 306 P C 1.332 178.856 177.300 0.373 0.000 1.147 306 P CA 1.185 64.256 63.100 -0.048 0.000 0.790 306 P CB -0.086 31.695 31.700 0.135 0.000 0.780 307 F N -1.944 117.961 119.950 -0.076 0.000 2.727 307 F HA 0.223 4.750 4.527 -0.000 0.000 0.302 307 F C 1.417 177.204 175.800 -0.022 0.000 1.097 307 F CA -0.162 57.826 58.000 -0.021 0.000 1.330 307 F CB -0.811 38.188 39.000 -0.001 0.000 1.084 307 F HN -0.098 nan 8.300 nan 0.000 0.578 308 L N -0.629 120.665 121.223 0.117 0.000 2.965 308 L HA 0.181 4.521 4.340 -0.000 0.000 0.254 308 L C -0.278 176.611 176.870 0.033 0.000 1.220 308 L CA -0.107 54.762 54.840 0.047 0.000 1.023 308 L CB -0.349 41.706 42.059 -0.006 0.000 1.355 308 L HN -0.016 nan 8.230 nan 0.000 0.545 309 H N 0.940 119.998 119.070 -0.019 0.000 2.594 309 H HA 0.240 4.796 4.556 -0.000 0.000 0.304 309 H C 0.628 175.959 175.328 0.005 0.000 1.068 309 H CA -0.039 56.013 56.048 0.007 0.000 1.308 309 H CB 0.854 30.682 29.762 0.109 0.000 1.409 309 H HN -0.143 nan 8.280 nan 0.000 0.460 310 K N 2.567 122.775 120.400 -0.320 0.000 2.435 310 K HA 0.064 4.384 4.320 -0.000 0.000 0.199 310 K C 0.579 177.017 176.600 -0.270 0.000 1.153 310 K CA -0.020 56.150 56.287 -0.195 0.000 0.974 310 K CB 0.458 32.904 32.500 -0.090 0.000 0.997 310 K HN 0.499 nan 8.250 nan 0.000 0.547 311 S N 1.825 117.233 115.700 -0.487 0.000 2.558 311 S HA -0.008 4.462 4.470 -0.000 0.000 0.288 311 S C 1.050 175.537 174.600 -0.189 0.000 1.318 311 S CA 0.072 58.082 58.200 -0.316 0.000 1.056 311 S CB 0.530 63.523 63.200 -0.345 0.000 0.853 311 S HN 0.003 nan 8.310 nan 0.000 0.505 312 K N 2.560 122.913 120.400 -0.077 0.000 2.487 312 K HA 0.116 4.436 4.320 -0.000 0.000 0.192 312 K C 0.279 176.863 176.600 -0.027 0.000 1.027 312 K CA 0.608 56.851 56.287 -0.074 0.000 1.054 312 K CB 0.011 32.423 32.500 -0.146 0.000 0.824 312 K HN 0.684 nan 8.250 nan 0.000 0.510 313 Q N -0.033 119.771 119.800 0.006 0.000 2.306 313 Q HA 0.286 4.626 4.340 -0.000 0.000 0.265 313 Q C 0.764 176.785 176.000 0.035 0.000 1.022 313 Q CA -0.516 55.303 55.803 0.027 0.000 0.853 313 Q CB 2.610 31.381 28.738 0.054 0.000 1.327 313 Q HN -0.089 nan 8.270 nan 0.000 0.449 314 R N 0.710 121.190 120.500 -0.034 0.000 2.065 314 R HA -0.032 4.308 4.340 -0.000 0.000 0.224 314 R C 0.853 177.003 176.300 -0.249 0.000 1.161 314 R CA 1.665 57.680 56.100 -0.142 0.000 0.923 314 R CB -0.305 29.865 30.300 -0.218 0.000 0.822 314 R HN 0.875 nan 8.270 nan 0.000 0.437 315 T N -1.069 113.310 114.554 -0.292 0.000 2.701 315 T HA 0.116 4.466 4.350 -0.000 0.000 0.303 315 T C 0.749 175.108 174.700 -0.568 0.000 1.030 315 T CA -0.268 61.552 62.100 -0.466 0.000 1.010 315 T CB 0.718 69.365 68.868 -0.369 0.000 1.007 315 T HN 0.113 nan 8.240 nan 0.000 0.532 316 M N 1.641 120.702 119.600 -0.898 0.000 3.101 316 M HA 0.203 4.683 4.480 -0.000 0.000 0.307 316 M C 0.810 176.811 176.300 -0.498 0.000 1.315 316 M CA -0.315 54.558 55.300 -0.711 0.000 0.734 316 M CB -0.099 31.893 32.600 -1.014 0.000 1.392 316 M HN 0.816 nan 8.290 nan 0.000 0.496 317 T N -0.405 113.807 114.554 -0.570 0.000 3.014 317 T HA 0.102 4.452 4.350 -0.000 0.000 0.263 317 T C 0.677 175.218 174.700 -0.265 0.000 1.078 317 T CA 1.009 62.797 62.100 -0.519 0.000 1.135 317 T CB 0.038 68.393 68.868 -0.856 0.000 0.895 317 T HN 0.260 nan 8.240 nan 0.000 0.480 318 F N 1.602 121.522 119.950 -0.050 0.000 2.850 318 F HA 0.440 4.967 4.527 -0.000 0.000 0.306 318 F C 0.752 176.549 175.800 -0.005 0.000 1.162 318 F CA -1.089 56.902 58.000 -0.015 0.000 1.327 318 F CB 0.113 39.105 39.000 -0.014 0.000 0.953 318 F HN -0.236 nan 8.300 nan 0.000 0.507 319 R N 1.179 121.757 120.500 0.129 0.000 2.738 319 R HA 0.218 4.558 4.340 -0.000 0.000 0.280 319 R C -2.002 174.378 176.300 0.133 0.000 1.456 319 R CA -1.213 54.951 56.100 0.107 0.000 1.612 319 R CB 0.269 30.601 30.300 0.054 0.000 1.286 319 R HN 0.010 nan 8.270 nan 0.000 0.660 320 P HA -0.245 nan 4.420 nan 0.000 0.218 320 P C 1.293 178.675 177.300 0.138 0.000 1.152 320 P CA 1.243 64.421 63.100 0.130 0.000 0.857 320 P CB 0.483 32.245 31.700 0.104 0.000 0.787 321 L N 0.439 121.737 121.223 0.126 0.000 1.925 321 L HA -0.166 4.174 4.340 -0.000 0.000 0.215 321 L C 3.007 179.982 176.870 0.176 0.000 1.082 321 L CA 2.476 57.393 54.840 0.129 0.000 0.764 321 L CB -1.605 40.518 42.059 0.106 0.000 0.887 321 L HN 0.067 nan 8.230 nan 0.000 0.432 322 S N -0.722 115.100 115.700 0.204 0.000 2.407 322 S HA -0.361 4.109 4.470 -0.000 0.000 0.235 322 S C 1.845 176.634 174.600 0.315 0.000 1.036 322 S CA 1.835 60.222 58.200 0.311 0.000 1.013 322 S CB -0.711 62.651 63.200 0.270 0.000 0.820 322 S HN 0.446 nan 8.310 nan 0.000 0.476 323 Q N 1.402 121.360 119.800 0.264 0.000 2.077 323 Q HA -0.195 4.145 4.340 -0.000 0.000 0.206 323 Q C 2.355 178.505 176.000 0.250 0.000 0.989 323 Q CA 2.375 58.305 55.803 0.211 0.000 0.853 323 Q CB -0.557 28.323 28.738 0.236 0.000 0.907 323 Q HN 0.914 nan 8.270 nan 0.000 0.418 324 T N -1.389 113.323 114.554 0.264 0.000 2.896 324 T HA -0.067 4.282 4.350 -0.000 0.000 0.263 324 T C 1.895 176.728 174.700 0.222 0.000 1.050 324 T CA 0.696 62.976 62.100 0.300 0.000 1.140 324 T CB -0.478 68.504 68.868 0.190 0.000 0.877 324 T HN 0.348 nan 8.240 nan 0.000 0.457 325 L N -0.354 120.976 121.223 0.180 0.000 2.089 325 L HA -0.059 4.281 4.340 -0.000 0.000 0.213 325 L C 2.369 179.261 176.870 0.035 0.000 1.079 325 L CA 1.957 56.848 54.840 0.086 0.000 0.758 325 L CB -0.532 41.626 42.059 0.166 0.000 0.891 325 L HN 0.305 nan 8.230 nan 0.000 0.433 326 F N -0.257 119.675 119.950 -0.032 0.000 2.069 326 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 326 F C 1.847 177.433 175.800 -0.356 0.000 1.113 326 F CA 2.007 59.832 58.000 -0.291 0.000 1.214 326 F CB -0.662 37.713 39.000 -1.043 0.000 0.978 326 F HN 0.057 nan 8.300 nan 0.000 0.474 327 W N -0.155 121.118 121.300 -0.045 0.000 2.425 327 W HA -0.091 4.568 4.660 -0.000 0.000 0.277 327 W C 2.128 178.555 176.519 -0.154 0.000 1.231 327 W CA 0.510 57.780 57.345 -0.125 0.000 1.248 327 W CB -0.746 28.724 29.460 0.016 0.000 1.117 327 W HN 0.091 nan 8.180 nan 0.000 0.568 328 L N 0.050 121.309 121.223 0.060 0.000 2.012 328 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 328 L C 2.352 179.174 176.870 -0.081 0.000 1.073 328 L CA 1.671 56.512 54.840 0.000 0.000 0.748 328 L CB -1.277 40.761 42.059 -0.035 0.000 0.891 328 L HN 0.034 nan 8.230 nan 0.000 0.431 329 L N -1.239 119.858 121.223 -0.210 0.000 1.970 329 L HA -0.173 4.167 4.340 -0.000 0.000 0.212 329 L C 2.602 179.347 176.870 -0.209 0.000 1.071 329 L CA 2.092 56.795 54.840 -0.228 0.000 0.751 329 L CB -0.939 40.911 42.059 -0.348 0.000 0.889 329 L HN 0.217 nan 8.230 nan 0.000 0.432 330 V N -0.056 119.625 119.914 -0.388 0.000 2.278 330 V HA -0.355 3.765 4.120 -0.000 0.000 0.251 330 V C 2.508 178.560 176.094 -0.070 0.000 1.062 330 V CA 2.373 64.510 62.300 -0.272 0.000 1.038 330 V CB -0.886 30.746 31.823 -0.317 0.000 0.646 330 V HN 0.616 nan 8.190 nan 0.000 0.447 331 A N 0.275 123.096 122.820 0.001 0.000 1.898 331 A HA -0.224 4.096 4.320 -0.000 0.000 0.216 331 A C 2.065 179.663 177.584 0.022 0.000 1.181 331 A CA 1.955 54.012 52.037 0.034 0.000 0.620 331 A CB -1.105 17.929 19.000 0.056 0.000 0.819 331 A HN 0.748 nan 8.150 nan 0.000 0.442 332 N N -0.083 118.624 118.700 0.013 0.000 2.132 332 N HA -0.192 4.548 4.740 -0.000 0.000 0.191 332 N C 1.390 176.929 175.510 0.048 0.000 1.015 332 N CA 1.868 54.944 53.050 0.043 0.000 0.864 332 N CB -0.405 38.111 38.487 0.049 0.000 1.006 332 N HN 0.261 nan 8.380 nan 0.000 0.430 333 L N 0.177 121.403 121.223 0.005 0.000 1.988 333 L HA 0.001 4.341 4.340 -0.000 0.000 0.207 333 L C 2.281 179.150 176.870 -0.002 0.000 1.071 333 L CA 1.153 55.965 54.840 -0.047 0.000 0.744 333 L CB -1.510 40.466 42.059 -0.138 0.000 0.893 333 L HN 0.318 nan 8.230 nan 0.000 0.433 334 L N -0.408 120.815 121.223 0.000 0.000 2.103 334 L HA -0.276 4.064 4.340 -0.000 0.000 0.215 334 L C 2.350 179.282 176.870 0.102 0.000 1.080 334 L CA 1.868 56.729 54.840 0.035 0.000 0.764 334 L CB -0.553 41.521 42.059 0.026 0.000 0.890 334 L HN 0.272 nan 8.230 nan 0.000 0.435 335 I N -1.550 119.092 120.570 0.120 0.000 2.202 335 I HA -0.318 3.852 4.170 -0.000 0.000 0.242 335 I C 2.396 178.660 176.117 0.244 0.000 1.091 335 I CA 1.236 62.679 61.300 0.239 0.000 1.368 335 I CB -0.372 37.757 38.000 0.215 0.000 1.058 335 I HN 0.235 nan 8.210 nan 0.000 0.410 336 L N 0.320 121.623 121.223 0.134 0.000 2.129 336 L HA -0.250 4.090 4.340 -0.000 0.000 0.212 336 L C 2.609 179.538 176.870 0.098 0.000 1.087 336 L CA 1.534 56.424 54.840 0.083 0.000 0.757 336 L CB -0.850 41.250 42.059 0.068 0.000 0.896 336 L HN 0.313 nan 8.230 nan 0.000 0.434 337 T N -1.471 113.174 114.554 0.151 0.000 2.701 337 T HA -0.243 4.107 4.350 -0.000 0.000 0.263 337 T C 1.265 176.055 174.700 0.150 0.000 1.040 337 T CA 1.577 63.777 62.100 0.167 0.000 1.147 337 T CB -0.426 68.542 68.868 0.167 0.000 0.865 337 T HN 0.551 nan 8.240 nan 0.000 0.426 338 W N 2.385 123.667 121.300 -0.029 0.000 2.315 338 W HA -0.162 4.498 4.660 -0.000 0.000 0.323 338 W C 1.710 178.133 176.519 -0.160 0.000 1.233 338 W CA 0.754 58.049 57.345 -0.084 0.000 1.267 338 W CB -0.836 28.576 29.460 -0.080 0.000 1.160 338 W HN 0.048 nan 8.180 nan 0.000 0.474 339 I N 1.653 121.963 120.570 -0.433 0.000 2.236 339 I HA -0.257 3.913 4.170 -0.000 0.000 0.249 339 I C 2.492 178.303 176.117 -0.509 0.000 1.102 339 I CA 2.054 62.875 61.300 -0.799 0.000 1.365 339 I CB -2.072 35.671 38.000 -0.428 0.000 1.051 339 I HN 0.329 nan 8.210 nan 0.000 0.420 340 G N 0.097 108.770 108.800 -0.211 0.000 2.471 340 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.219 340 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.219 340 G C 1.454 176.365 174.900 0.020 0.000 1.125 340 G CA 0.887 45.970 45.100 -0.027 0.000 0.775 340 G HN 0.555 nan 8.290 nan 0.000 0.548 341 S N -0.631 114.997 115.700 -0.121 0.000 2.660 341 S HA 0.337 4.807 4.470 -0.000 0.000 0.227 341 S C 0.421 174.883 174.600 -0.231 0.000 0.948 341 S CA -0.331 57.807 58.200 -0.103 0.000 0.948 341 S CB 0.231 63.404 63.200 -0.046 0.000 0.779 341 S HN 0.181 nan 8.310 nan 0.000 0.487 342 Q N 2.241 121.810 119.800 -0.385 0.000 2.377 342 Q HA 0.529 4.868 4.340 -0.000 0.000 0.271 342 Q C -2.786 173.088 176.000 -0.210 0.000 1.077 342 Q CA -2.240 53.270 55.803 -0.489 0.000 0.820 342 Q CB 1.909 29.794 28.738 -1.422 0.000 1.347 342 Q HN 0.229 nan 8.270 nan 0.000 0.444 343 P HA 0.020 nan 4.420 nan 0.000 0.271 343 P C 0.079 177.440 177.300 0.101 0.000 1.233 343 P CA -0.262 62.853 63.100 0.024 0.000 0.789 343 P CB 0.539 32.252 31.700 0.020 0.000 0.951 344 V N -1.559 118.385 119.914 0.050 0.000 2.229 344 V HA 0.339 4.459 4.120 -0.000 0.000 0.245 344 V C 0.012 176.132 176.094 0.045 0.000 1.243 344 V CA 0.020 62.344 62.300 0.040 0.000 1.176 344 V CB -1.210 30.607 31.823 -0.010 0.000 1.323 344 V HN 0.352 nan 8.190 nan 0.000 0.499 345 E N 1.345 121.585 120.200 0.067 0.000 2.336 345 E HA 0.357 4.707 4.350 -0.000 0.000 0.267 345 E C 0.850 177.413 176.600 -0.061 0.000 0.906 345 E CA -0.690 55.696 56.400 -0.023 0.000 0.781 345 E CB 1.236 30.875 29.700 -0.101 0.000 1.261 345 E HN 0.557 nan 8.360 nan 0.000 0.436 346 H N 3.816 122.811 119.070 -0.126 0.000 2.325 346 H HA -0.111 4.445 4.556 -0.000 0.000 0.293 346 H C -1.048 174.187 175.328 -0.154 0.000 1.106 346 H CA 2.660 58.641 56.048 -0.111 0.000 1.247 346 H CB -0.567 29.140 29.762 -0.090 0.000 1.359 346 H HN 0.368 nan 8.280 nan 0.000 0.488 347 P HA -0.195 nan 4.420 nan 0.000 0.217 347 P C 0.991 178.143 177.300 -0.246 0.000 1.151 347 P CA 1.376 64.351 63.100 -0.208 0.000 0.849 347 P CB -0.232 31.147 31.700 -0.534 0.000 0.787 348 F N -1.070 118.806 119.950 -0.124 0.000 2.491 348 F HA 0.240 4.767 4.527 -0.000 0.000 0.223 348 F C 2.661 178.329 175.800 -0.221 0.000 1.222 348 F CA -1.123 56.740 58.000 -0.228 0.000 0.954 348 F CB -1.663 37.158 39.000 -0.298 0.000 1.085 348 F HN -0.318 nan 8.300 nan 0.000 0.641 349 I N 0.508 121.111 120.570 0.054 0.000 4.471 349 I HA -0.483 3.687 4.170 -0.000 0.000 0.081 349 I C 2.080 178.146 176.117 -0.085 0.000 0.621 349 I CA 2.011 63.279 61.300 -0.054 0.000 0.819 349 I CB -0.973 36.989 38.000 -0.062 0.000 0.735 349 I HN 0.263 nan 8.210 nan 0.000 0.186 350 I N 0.527 121.022 120.570 -0.124 0.000 2.099 350 I HA -0.286 3.884 4.170 -0.000 0.000 0.239 350 I C 2.600 178.678 176.117 -0.064 0.000 1.066 350 I CA 2.152 63.382 61.300 -0.117 0.000 1.324 350 I CB -1.507 36.380 38.000 -0.187 0.000 1.037 350 I HN 0.407 nan 8.210 nan 0.000 0.401 351 I N 1.360 121.909 120.570 -0.035 0.000 2.229 351 I HA -0.293 3.877 4.170 -0.000 0.000 0.250 351 I C 2.715 178.836 176.117 0.007 0.000 1.096 351 I CA 1.689 63.010 61.300 0.036 0.000 1.358 351 I CB -1.094 36.982 38.000 0.126 0.000 1.047 351 I HN 0.347 nan 8.210 nan 0.000 0.422 352 G N 1.330 110.101 108.800 -0.048 0.000 2.736 352 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.214 352 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.214 352 G C 1.384 176.250 174.900 -0.057 0.000 1.327 352 G CA 0.922 45.974 45.100 -0.078 0.000 0.818 352 G HN 0.585 nan 8.290 nan 0.000 0.611 353 Q N -0.473 119.284 119.800 -0.071 0.000 2.376 353 Q HA -0.132 4.208 4.340 -0.000 0.000 0.211 353 Q C 2.349 178.325 176.000 -0.041 0.000 0.986 353 Q CA 1.246 57.008 55.803 -0.068 0.000 0.886 353 Q CB -0.392 28.300 28.738 -0.077 0.000 0.927 353 Q HN 0.377 nan 8.270 nan 0.000 0.457 354 M N 1.158 120.745 119.600 -0.020 0.000 2.074 354 M HA -0.022 4.457 4.480 -0.000 0.000 0.258 354 M C 2.464 178.779 176.300 0.026 0.000 1.083 354 M CA 1.616 56.917 55.300 0.002 0.000 1.128 354 M CB -1.343 31.265 32.600 0.013 0.000 1.301 354 M HN 0.373 nan 8.290 nan 0.000 0.417 355 A N -0.358 122.488 122.820 0.043 0.000 1.903 355 A HA -0.147 4.173 4.320 -0.000 0.000 0.219 355 A C 1.900 179.544 177.584 0.100 0.000 1.191 355 A CA 1.893 53.974 52.037 0.074 0.000 0.638 355 A CB -1.078 17.969 19.000 0.079 0.000 0.823 355 A HN 0.481 nan 8.150 nan 0.000 0.451 356 S N -0.933 114.798 115.700 0.052 0.000 4.117 356 S HA 0.347 4.817 4.470 -0.000 0.000 0.191 356 S C 0.364 174.971 174.600 0.012 0.000 1.308 356 S CA 0.730 58.956 58.200 0.044 0.000 0.906 356 S CB -0.481 62.694 63.200 -0.043 0.000 1.565 356 S HN 0.735 nan 8.310 nan 0.000 0.439 357 L N 2.175 123.465 121.223 0.112 0.000 1.471 357 L HA -0.018 4.322 4.340 -0.000 0.000 0.149 357 L C 1.825 178.772 176.870 0.128 0.000 1.322 357 L CA 1.378 56.250 54.840 0.053 0.000 1.269 357 L CB -1.089 40.965 42.059 -0.008 0.000 2.567 357 L HN 0.405 nan 8.230 nan 0.000 0.480 358 S N -0.518 115.252 115.700 0.116 0.000 2.402 358 S HA -0.188 4.282 4.470 -0.000 0.000 0.229 358 S C 1.828 176.497 174.600 0.115 0.000 1.021 358 S CA 1.409 59.656 58.200 0.078 0.000 0.974 358 S CB -0.845 62.391 63.200 0.059 0.000 0.800 358 S HN 0.505 nan 8.310 nan 0.000 0.484 359 Y N 2.290 122.647 120.300 0.095 0.000 2.006 359 Y HA -0.160 4.390 4.550 -0.000 0.000 0.266 359 Y C 1.924 177.912 175.900 0.147 0.000 1.133 359 Y CA 1.462 59.636 58.100 0.125 0.000 1.098 359 Y CB -1.168 37.453 38.460 0.267 0.000 0.969 359 Y HN 0.213 nan 8.280 nan 0.000 0.482 360 F N 0.544 120.449 119.950 -0.075 0.000 2.147 360 F HA -0.279 4.248 4.527 -0.000 0.000 0.301 360 F C 2.744 178.455 175.800 -0.148 0.000 1.084 360 F CA 2.118 60.027 58.000 -0.152 0.000 1.268 360 F CB -1.534 37.468 39.000 0.004 0.000 1.009 360 F HN 0.324 nan 8.300 nan 0.000 0.486 361 T N -1.907 112.694 114.554 0.078 0.000 2.770 361 T HA -0.103 4.247 4.350 -0.000 0.000 0.258 361 T C 2.094 176.725 174.700 -0.115 0.000 1.039 361 T CA 1.112 63.209 62.100 -0.004 0.000 1.143 361 T CB -1.007 67.864 68.868 0.006 0.000 0.866 361 T HN 0.269 nan 8.240 nan 0.000 0.428 362 I N 1.092 121.549 120.570 -0.188 0.000 2.381 362 I HA -0.168 4.002 4.170 -0.000 0.000 0.255 362 I C 2.338 178.156 176.117 -0.499 0.000 1.140 362 I CA 1.323 62.386 61.300 -0.394 0.000 1.404 362 I CB -0.373 37.358 38.000 -0.448 0.000 1.075 362 I HN 0.284 nan 8.210 nan 0.000 0.433 363 L N -1.186 119.842 121.223 -0.325 0.000 2.262 363 L HA -0.055 4.285 4.340 -0.000 0.000 0.197 363 L C 2.207 179.035 176.870 -0.070 0.000 1.073 363 L CA 0.484 55.210 54.840 -0.189 0.000 0.800 363 L CB -0.287 41.553 42.059 -0.364 0.000 0.987 363 L HN 0.122 nan 8.230 nan 0.000 0.470 364 L N -0.737 120.430 121.223 -0.092 0.000 2.179 364 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 364 L C 1.976 178.852 176.870 0.010 0.000 1.096 364 L CA 1.522 56.345 54.840 -0.027 0.000 0.779 364 L CB -0.235 41.821 42.059 -0.006 0.000 0.922 364 L HN 0.236 nan 8.230 nan 0.000 0.443 365 I N -2.731 117.838 120.570 -0.001 0.000 3.518 365 I HA 0.047 4.217 4.170 -0.000 0.000 0.260 365 I C 1.871 177.999 176.117 0.019 0.000 1.148 365 I CA 0.705 62.014 61.300 0.014 0.000 1.440 365 I CB -0.148 37.859 38.000 0.013 0.000 1.485 365 I HN -0.149 nan 8.210 nan 0.000 0.456 366 L N 0.845 122.052 121.223 -0.027 0.000 1.951 366 L HA -0.248 4.091 4.340 -0.000 0.000 0.222 366 L C 2.604 179.528 176.870 0.089 0.000 1.078 366 L CA 2.183 57.009 54.840 -0.023 0.000 0.778 366 L CB -2.143 39.835 42.059 -0.136 0.000 0.893 366 L HN 0.198 nan 8.230 nan 0.000 0.436 367 F N 0.865 120.808 119.950 -0.010 0.000 2.037 367 F HA -0.228 4.299 4.527 -0.000 0.000 0.296 367 F C 0.245 176.041 175.800 -0.006 0.000 1.132 367 F CA 2.173 60.173 58.000 0.001 0.000 1.211 367 F CB -2.653 36.342 39.000 -0.009 0.000 0.951 367 F HN 0.206 nan 8.300 nan 0.000 0.503 368 P HA -0.148 nan 4.420 nan 0.000 0.216 368 P C 1.493 178.830 177.300 0.062 0.000 1.153 368 P CA 2.452 65.599 63.100 0.077 0.000 0.858 368 P CB -0.390 31.347 31.700 0.062 0.000 0.789 369 T N 1.560 116.158 114.554 0.074 0.000 2.588 369 T HA -0.103 4.247 4.350 -0.000 0.000 0.261 369 T C 1.980 176.717 174.700 0.062 0.000 1.069 369 T CA 1.171 63.304 62.100 0.055 0.000 1.172 369 T CB -0.846 68.051 68.868 0.047 0.000 0.863 369 T HN -0.054 nan 8.240 nan 0.000 0.408 370 I N 1.954 122.578 120.570 0.089 0.000 2.367 370 I HA -0.193 3.977 4.170 -0.000 0.000 0.256 370 I C 2.595 178.758 176.117 0.078 0.000 1.132 370 I CA 1.314 62.671 61.300 0.094 0.000 1.397 370 I CB -2.046 36.040 38.000 0.144 0.000 1.074 370 I HN 0.348 nan 8.210 nan 0.000 0.435 371 G N 1.499 110.338 108.800 0.066 0.000 2.666 371 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.215 371 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.215 371 G C 1.639 176.538 174.900 -0.002 0.000 1.294 371 G CA 2.144 47.248 45.100 0.005 0.000 0.811 371 G HN 0.446 nan 8.290 nan 0.000 0.594 372 T N -0.115 114.438 114.554 -0.002 0.000 2.802 372 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 372 T C 2.323 177.039 174.700 0.026 0.000 1.062 372 T CA 1.414 63.520 62.100 0.008 0.000 1.133 372 T CB -0.270 68.605 68.868 0.011 0.000 0.852 372 T HN 0.194 nan 8.240 nan 0.000 0.485 373 L N 0.834 122.075 121.223 0.030 0.000 1.976 373 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 373 L C 2.896 179.788 176.870 0.036 0.000 1.071 373 L CA 1.938 56.798 54.840 0.034 0.000 0.746 373 L CB -0.405 41.677 42.059 0.038 0.000 0.890 373 L HN 0.292 nan 8.230 nan 0.000 0.432 374 E N -0.058 120.167 120.200 0.042 0.000 2.130 374 E HA -0.257 4.093 4.350 -0.000 0.000 0.196 374 E C 1.875 178.506 176.600 0.052 0.000 0.998 374 E CA 1.368 57.795 56.400 0.045 0.000 0.806 374 E CB -0.290 29.441 29.700 0.053 0.000 0.738 374 E HN 0.563 nan 8.360 nan 0.000 0.459 375 N N 1.325 120.062 118.700 0.062 0.000 2.007 375 N HA -0.183 4.557 4.740 -0.000 0.000 0.197 375 N C 1.573 177.137 175.510 0.089 0.000 1.050 375 N CA 1.251 54.369 53.050 0.113 0.000 0.856 375 N CB -0.266 38.284 38.487 0.104 0.000 1.050 375 N HN 0.172 nan 8.380 nan 0.000 0.423 376 K N 0.486 120.920 120.400 0.058 0.000 2.286 376 K HA -0.025 4.295 4.320 -0.000 0.000 0.203 376 K C 1.551 178.149 176.600 -0.002 0.000 1.045 376 K CA 0.766 57.072 56.287 0.030 0.000 0.935 376 K CB -0.149 32.367 32.500 0.026 0.000 0.737 376 K HN 0.281 nan 8.250 nan 0.000 0.460 377 M N 0.461 120.062 119.600 0.001 0.000 2.633 377 M HA 0.020 4.500 4.480 -0.000 0.000 0.226 377 M C 0.953 177.221 176.300 -0.053 0.000 1.137 377 M CA 0.748 56.038 55.300 -0.017 0.000 1.020 377 M CB 0.261 32.863 32.600 0.002 0.000 1.675 377 M HN 0.110 nan 8.290 nan 0.000 0.500 378 L N -0.910 120.257 121.223 -0.092 0.000 3.039 378 L HA 0.246 4.586 4.340 -0.000 0.000 0.269 378 L C 0.214 176.847 176.870 -0.395 0.000 1.169 378 L CA -0.130 54.578 54.840 -0.220 0.000 0.986 378 L CB 0.463 42.398 42.059 -0.207 0.000 1.377 378 L HN 0.312 nan 8.230 nan 0.000 0.575 379 N N -0.448 118.108 118.700 -0.239 0.000 2.989 379 N HA -0.151 4.589 4.740 -0.000 0.000 0.247 379 N C -1.114 174.317 175.510 -0.131 0.000 1.119 379 N CA 0.645 53.576 53.050 -0.199 0.000 0.755 379 N CB -0.966 37.380 38.487 -0.235 0.000 1.100 379 N HN 0.202 nan 8.380 nan 0.000 0.550 380 Y N 0.000 120.297 120.300 -0.005 0.000 2.660 380 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 380 Y CA 0.000 58.096 58.100 -0.006 0.000 1.940 380 Y CB 0.000 38.456 38.460 -0.007 0.000 1.050 380 Y HN 0.000 nan 8.280 nan 0.000 0.758