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 3cv1_1_A DATA FIRST_RESID 4 DATA SEQUENCE QATTTDELAF TRPYGEQEKQ ILTAEAVEFL TELVTHFTPQ RNKLLAARIQ DATA SEQUENCE QQQDIDNGTL PDFISETASI RDADWKIRGI PADLEDRRVE ITGPVERKMV DATA SEQUENCE INALNANVKV FMADFEDSLA PDWNKVIDGQ INLRDAVNGT ISYTNEAGKI DATA SEQUENCE YQLKPNPAVL ICRVRGLHLP EKHVTWRGEA IPGSLFDFAL YFFHNYQALL DATA SEQUENCE AKGSGPYFYL PKTQSWQEAA WWSEVFSYAE DRFNLPRGTI KATLLIETLP DATA SEQUENCE AVFQMDEILH ALRDHIVGLN CGRWDYIFSY IKTLKNYPDR VLPDRQAVTM DATA SEQUENCE DKPFLNAYSR LLIKTCHKRG AFAMGGMAAF IPSKDEEHNN QVLNKVKADK DATA SEQUENCE SLEANNGHDG TWIAHPGLAD TAMAVFNDIL GSRKNQLEVM REQDAPITAD DATA SEQUENCE QLLAPCDGER TEEGMRANIR VAVQYIEAWI SGNGCVPIYG LMEDAATAEI DATA SEQUENCE SRTSIWQWIH HQKTLSNGKP VTKALFRQML GEEMKVIASE LGEERFSQGR DATA SEQUENCE FDDAARLMEQ ITTSDELIDF LTLPGYRLLA 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.972 176.000 -0.047 0.000 1.003 4 Q CA 0.000 nan 55.803 nan 0.000 1.022 4 Q CB 0.000 nan 28.738 nan 0.000 1.108 5 A N 1.027 123.811 122.820 -0.060 0.000 2.520 5 A HA 0.559 4.877 4.320 -0.003 0.000 0.235 5 A C 0.969 178.509 177.584 -0.073 0.000 1.065 5 A CA 0.790 52.782 52.037 -0.075 0.000 0.764 5 A CB -0.525 18.415 19.000 -0.100 0.000 1.002 5 A HN 2.119 nan 8.150 nan 0.000 0.502 6 T N -1.032 113.478 114.554 -0.073 0.000 2.868 6 T HA 0.376 4.725 4.350 -0.003 0.000 0.292 6 T C 0.827 175.485 174.700 -0.070 0.000 1.028 6 T CA 0.271 62.337 62.100 -0.057 0.000 1.059 6 T CB 0.606 69.451 68.868 -0.039 0.000 0.991 6 T HN 1.133 nan 8.240 nan 0.000 0.531 7 T N -0.887 113.643 114.554 -0.039 0.000 3.312 7 T HA 0.187 4.536 4.350 -0.003 0.000 0.251 7 T C 0.779 175.496 174.700 0.029 0.000 1.012 7 T CA -0.389 61.697 62.100 -0.024 0.000 0.925 7 T CB -0.865 67.997 68.868 -0.010 0.000 1.049 7 T HN 0.809 nan 8.240 nan 0.000 0.583 8 T N 1.612 116.184 114.554 0.030 0.000 2.934 8 T HA 0.017 4.365 4.350 -0.003 0.000 0.306 8 T C 0.185 175.059 174.700 0.290 0.000 1.042 8 T CA 0.023 62.188 62.100 0.109 0.000 1.145 8 T CB 0.066 68.987 68.868 0.089 0.000 0.982 8 T HN 0.227 nan 8.240 nan 0.000 0.544 9 D N 3.631 124.169 120.400 0.229 0.000 2.525 9 D HA 0.226 4.864 4.640 -0.003 0.000 0.229 9 D C 0.150 176.504 176.300 0.091 0.000 1.202 9 D CA -0.120 54.002 54.000 0.203 0.000 0.828 9 D CB 0.415 41.247 40.800 0.053 0.000 1.008 9 D HN 0.552 nan 8.370 nan 0.000 0.493 10 E N 0.215 120.519 120.200 0.174 0.000 2.263 10 E HA 0.453 4.802 4.350 -0.003 0.000 0.264 10 E C 0.239 176.936 176.600 0.161 0.000 0.923 10 E CA -0.726 55.744 56.400 0.116 0.000 0.802 10 E CB 2.396 32.157 29.700 0.103 0.000 1.228 10 E HN 0.044 nan 8.360 nan 0.000 0.417 11 L N 0.464 121.735 121.223 0.079 0.000 2.375 11 L HA 0.703 5.041 4.340 -0.003 0.000 0.268 11 L C 0.203 177.033 176.870 -0.066 0.000 1.058 11 L CA -0.971 53.856 54.840 -0.022 0.000 0.803 11 L CB 1.200 43.141 42.059 -0.198 0.000 1.212 11 L HN 0.478 nan 8.230 nan 0.000 0.451 12 A N 1.133 123.832 122.820 -0.203 0.000 2.355 12 A HA 0.841 5.159 4.320 -0.003 0.000 0.324 12 A C -1.325 176.020 177.584 -0.398 0.000 1.117 12 A CA -0.354 51.598 52.037 -0.142 0.000 0.785 12 A CB 0.974 19.942 19.000 -0.054 0.000 1.254 12 A HN 0.474 nan 8.150 nan 0.000 0.453 13 F N 0.437 120.387 119.950 -0.001 0.000 2.507 13 F HA 0.420 4.945 4.527 -0.003 0.000 0.325 13 F C 1.514 177.266 175.800 -0.080 0.000 1.116 13 F CA 0.037 58.018 58.000 -0.032 0.000 0.930 13 F CB 2.730 41.733 39.000 0.005 0.000 1.146 13 F HN 0.662 nan 8.300 nan 0.000 0.447 14 T N -1.390 113.157 114.554 -0.012 0.000 3.037 14 T HA 0.250 4.598 4.350 -0.003 0.000 0.251 14 T C 0.842 175.491 174.700 -0.085 0.000 1.079 14 T CA 0.039 62.103 62.100 -0.060 0.000 1.067 14 T CB 0.110 68.916 68.868 -0.103 0.000 0.948 14 T HN 0.228 nan 8.240 nan 0.000 0.496 15 R N 2.201 122.597 120.500 -0.172 0.000 2.598 15 R HA 0.551 4.889 4.340 -0.003 0.000 0.279 15 R C -2.723 173.581 176.300 0.006 0.000 0.984 15 R CA -2.349 53.639 56.100 -0.186 0.000 0.999 15 R CB 0.052 30.012 30.300 -0.567 0.000 1.114 15 R HN 0.222 nan 8.270 nan 0.000 0.493 16 P HA -0.029 nan 4.420 nan 0.000 0.269 16 P C -0.703 176.722 177.300 0.209 0.000 1.209 16 P CA -0.041 63.128 63.100 0.115 0.000 0.776 16 P CB 0.209 31.960 31.700 0.085 0.000 0.876 17 Y N 2.608 122.936 120.300 0.047 0.000 2.632 17 Y HA 0.415 4.963 4.550 -0.003 0.000 0.336 17 Y C 0.964 176.895 175.900 0.052 0.000 1.237 17 Y CA -0.276 57.852 58.100 0.046 0.000 1.595 17 Y CB -0.661 37.798 38.460 -0.002 0.000 1.508 17 Y HN 0.435 nan 8.280 nan 0.000 0.480 18 G N 2.595 111.388 108.800 -0.011 0.000 2.510 18 G HA2 0.088 4.046 3.960 -0.003 0.000 0.280 18 G HA3 0.088 4.046 3.960 -0.003 0.000 0.280 18 G C 0.606 175.404 174.900 -0.170 0.000 1.386 18 G CA -0.361 44.701 45.100 -0.063 0.000 1.047 18 G HN 0.416 nan 8.290 nan 0.000 0.527 19 E N -0.314 119.824 120.200 -0.104 0.000 2.077 19 E HA -0.124 4.224 4.350 -0.003 0.000 0.193 19 E C 2.668 179.198 176.600 -0.117 0.000 0.989 19 E CA 0.986 57.316 56.400 -0.117 0.000 0.800 19 E CB -0.087 29.573 29.700 -0.067 0.000 0.746 19 E HN 0.403 nan 8.360 nan 0.000 0.452 20 Q N 0.540 120.297 119.800 -0.072 0.000 2.119 20 Q HA -0.121 4.218 4.340 -0.003 0.000 0.201 20 Q C 1.999 177.962 176.000 -0.062 0.000 0.972 20 Q CA 1.054 56.821 55.803 -0.059 0.000 0.847 20 Q CB -0.299 28.417 28.738 -0.037 0.000 0.903 20 Q HN 0.303 nan 8.270 nan 0.000 0.433 21 E N 0.951 121.126 120.200 -0.042 0.000 2.150 21 E HA -0.103 4.246 4.350 -0.003 0.000 0.193 21 E C 1.852 178.362 176.600 -0.149 0.000 0.985 21 E CA 0.866 57.281 56.400 0.025 0.000 0.814 21 E CB -0.049 29.785 29.700 0.223 0.000 0.752 21 E HN 0.277 nan 8.360 nan 0.000 0.466 22 K N 0.210 120.331 120.400 -0.465 0.000 2.147 22 K HA -0.142 4.176 4.320 -0.003 0.000 0.205 22 K C 2.095 178.634 176.600 -0.102 0.000 1.049 22 K CA 0.962 56.982 56.287 -0.444 0.000 0.936 22 K CB 0.057 32.291 32.500 -0.444 0.000 0.722 22 K HN 0.062 nan 8.250 nan 0.000 0.446 23 Q N 0.147 119.897 119.800 -0.083 0.000 2.049 23 Q HA -0.054 4.284 4.340 -0.003 0.000 0.198 23 Q C 2.100 178.085 176.000 -0.024 0.000 0.971 23 Q CA 1.126 56.901 55.803 -0.047 0.000 0.833 23 Q CB 0.091 28.779 28.738 -0.083 0.000 0.896 23 Q HN 0.280 nan 8.270 nan 0.000 0.434 24 I N -0.171 120.382 120.570 -0.028 0.000 2.628 24 I HA -0.037 4.131 4.170 -0.003 0.000 0.255 24 I C 1.226 177.497 176.117 0.256 0.000 1.119 24 I CA 0.560 61.848 61.300 -0.021 0.000 1.448 24 I CB -0.441 37.518 38.000 -0.069 0.000 1.133 24 I HN 0.051 nan 8.210 nan 0.000 0.438 25 L N 2.621 123.979 121.223 0.226 0.000 2.719 25 L HA 0.141 4.479 4.340 -0.003 0.000 0.236 25 L C 0.773 177.798 176.870 0.259 0.000 1.285 25 L CA -0.385 54.604 54.840 0.248 0.000 1.222 25 L CB -0.739 41.482 42.059 0.270 0.000 1.493 25 L HN 0.217 nan 8.230 nan 0.000 0.415 26 T N -3.125 111.568 114.554 0.231 0.000 2.802 26 T HA 0.279 4.627 4.350 -0.003 0.000 0.305 26 T C 1.551 176.315 174.700 0.107 0.000 1.053 26 T CA 0.031 62.251 62.100 0.201 0.000 1.058 26 T CB 1.743 70.745 68.868 0.223 0.000 0.988 26 T HN 0.326 nan 8.240 nan 0.000 0.539 27 A N 0.302 123.180 122.820 0.097 0.000 1.892 27 A HA -0.168 4.150 4.320 -0.003 0.000 0.218 27 A C 2.342 179.947 177.584 0.035 0.000 1.188 27 A CA 2.176 54.244 52.037 0.052 0.000 0.631 27 A CB -1.227 17.810 19.000 0.063 0.000 0.822 27 A HN 1.041 nan 8.150 nan 0.000 0.447 28 E N -0.558 119.673 120.200 0.051 0.000 2.072 28 E HA -0.060 4.288 4.350 -0.003 0.000 0.191 28 E C 2.205 178.618 176.600 -0.312 0.000 0.985 28 E CA 0.870 57.286 56.400 0.027 0.000 0.801 28 E CB -0.240 29.606 29.700 0.243 0.000 0.750 28 E HN 0.551 nan 8.360 nan 0.000 0.452 29 A N 0.494 122.996 122.820 -0.530 0.000 1.902 29 A HA -0.143 4.176 4.320 -0.003 0.000 0.217 29 A C 2.386 179.811 177.584 -0.265 0.000 1.181 29 A CA 1.450 52.964 52.037 -0.872 0.000 0.623 29 A CB -0.680 18.076 19.000 -0.406 0.000 0.818 29 A HN 0.222 nan 8.150 nan 0.000 0.443 30 V N 0.052 119.927 119.914 -0.065 0.000 2.343 30 V HA -0.266 3.853 4.120 -0.003 0.000 0.247 30 V C 2.501 178.642 176.094 0.078 0.000 1.051 30 V CA 2.257 64.605 62.300 0.081 0.000 1.036 30 V CB -0.728 31.156 31.823 0.101 0.000 0.654 30 V HN 0.779 nan 8.190 nan 0.000 0.451 31 E N -0.215 120.016 120.200 0.051 0.000 2.058 31 E HA -0.292 4.056 4.350 -0.003 0.000 0.194 31 E C 2.123 178.801 176.600 0.129 0.000 0.997 31 E CA 1.917 58.367 56.400 0.084 0.000 0.801 31 E CB -0.231 29.523 29.700 0.090 0.000 0.746 31 E HN 0.534 nan 8.360 nan 0.000 0.450 32 F N 1.284 121.212 119.950 -0.037 0.000 2.075 32 F HA -0.181 4.344 4.527 -0.003 0.000 0.297 32 F C 2.094 177.935 175.800 0.067 0.000 1.113 32 F CA 1.409 59.438 58.000 0.049 0.000 1.218 32 F CB -0.779 38.263 39.000 0.069 0.000 0.984 32 F HN 0.150 nan 8.300 nan 0.000 0.472 33 L N 0.410 121.535 121.223 -0.164 0.000 2.043 33 L HA -0.230 4.109 4.340 -0.003 0.000 0.212 33 L C 2.245 179.025 176.870 -0.151 0.000 1.075 33 L CA 2.694 57.415 54.840 -0.198 0.000 0.752 33 L CB -1.425 40.629 42.059 -0.009 0.000 0.891 33 L HN 0.263 nan 8.230 nan 0.000 0.432 34 T N -0.538 113.975 114.554 -0.067 0.000 2.684 34 T HA -0.213 4.136 4.350 -0.003 0.000 0.267 34 T C 1.689 176.280 174.700 -0.182 0.000 1.036 34 T CA 1.833 63.869 62.100 -0.108 0.000 1.148 34 T CB -0.283 68.570 68.868 -0.026 0.000 0.863 34 T HN 0.499 nan 8.240 nan 0.000 0.436 35 E N 0.671 120.812 120.200 -0.098 0.000 2.058 35 E HA -0.081 4.267 4.350 -0.003 0.000 0.194 35 E C 2.283 178.764 176.600 -0.199 0.000 0.997 35 E CA 0.930 57.303 56.400 -0.044 0.000 0.801 35 E CB -0.309 29.455 29.700 0.106 0.000 0.746 35 E HN 0.395 nan 8.360 nan 0.000 0.450 36 L N 0.482 121.519 121.223 -0.311 0.000 2.017 36 L HA -0.197 4.141 4.340 -0.003 0.000 0.208 36 L C 2.512 179.277 176.870 -0.174 0.000 1.073 36 L CA 0.826 55.513 54.840 -0.255 0.000 0.745 36 L CB -0.453 41.426 42.059 -0.300 0.000 0.894 36 L HN 0.081 nan 8.230 nan 0.000 0.432 37 V N 0.004 119.772 119.914 -0.243 0.000 2.255 37 V HA -0.322 3.796 4.120 -0.003 0.000 0.247 37 V C 2.781 178.497 176.094 -0.630 0.000 1.051 37 V CA 2.516 64.635 62.300 -0.301 0.000 1.018 37 V CB -1.042 30.610 31.823 -0.285 0.000 0.641 37 V HN 0.702 nan 8.190 nan 0.000 0.445 38 T N -2.122 111.907 114.554 -0.874 0.000 2.821 38 T HA -0.253 4.095 4.350 -0.003 0.000 0.267 38 T C 1.720 175.965 174.700 -0.760 0.000 1.046 38 T CA 1.961 63.331 62.100 -1.215 0.000 1.139 38 T CB -0.550 67.758 68.868 -0.933 0.000 0.871 38 T HN 0.592 nan 8.240 nan 0.000 0.454 39 H N -0.196 118.455 119.070 -0.698 0.000 2.395 39 H HA 0.250 4.804 4.556 -0.003 0.000 0.299 39 H C 1.150 175.868 175.328 -1.017 0.000 1.070 39 H CA 1.603 57.091 56.048 -0.934 0.000 1.356 39 H CB -0.100 28.812 29.762 -1.417 0.000 1.401 39 H HN 0.460 nan 8.280 nan 0.000 0.524 40 F N -1.904 117.941 119.950 -0.175 0.000 2.752 40 F HA 0.128 4.653 4.527 -0.003 0.000 0.310 40 F C 2.105 178.021 175.800 0.193 0.000 1.097 40 F CA 0.194 58.175 58.000 -0.031 0.000 1.238 40 F CB -0.045 38.768 39.000 -0.311 0.000 1.061 40 F HN -0.075 nan 8.300 nan 0.000 0.591 41 T N 1.518 116.177 114.554 0.174 0.000 2.708 41 T HA -0.108 4.240 4.350 -0.003 0.000 0.266 41 T C -0.571 174.229 174.700 0.166 0.000 1.037 41 T CA 1.571 63.785 62.100 0.191 0.000 1.146 41 T CB -1.128 67.875 68.868 0.225 0.000 0.865 41 T HN 0.064 nan 8.240 nan 0.000 0.435 42 P HA -0.131 nan 4.420 nan 0.000 0.215 42 P C 1.640 178.965 177.300 0.041 0.000 1.157 42 P CA 1.197 64.362 63.100 0.108 0.000 0.874 42 P CB -0.027 31.733 31.700 0.100 0.000 0.790 43 Q N -0.184 119.669 119.800 0.088 0.000 2.124 43 Q HA -0.179 4.159 4.340 -0.003 0.000 0.202 43 Q C 2.357 178.246 176.000 -0.185 0.000 0.977 43 Q CA 1.561 57.394 55.803 0.049 0.000 0.850 43 Q CB -0.901 27.988 28.738 0.252 0.000 0.901 43 Q HN -0.056 nan 8.270 nan 0.000 0.429 44 R N 0.175 120.503 120.500 -0.287 0.000 2.091 44 R HA -0.138 4.201 4.340 -0.003 0.000 0.238 44 R C 1.353 177.429 176.300 -0.374 0.000 1.136 44 R CA 1.787 57.478 56.100 -0.683 0.000 0.959 44 R CB -0.607 29.315 30.300 -0.631 0.000 0.856 44 R HN 0.356 nan 8.270 nan 0.000 0.437 45 N N 1.144 119.732 118.700 -0.187 0.000 2.166 45 N HA -0.127 4.611 4.740 -0.003 0.000 0.186 45 N C 1.676 177.110 175.510 -0.127 0.000 1.019 45 N CA 1.273 54.248 53.050 -0.125 0.000 0.856 45 N CB -0.165 38.285 38.487 -0.061 0.000 0.993 45 N HN 0.343 nan 8.380 nan 0.000 0.426 46 K N 0.562 120.887 120.400 -0.124 0.000 2.097 46 K HA 0.003 4.321 4.320 -0.003 0.000 0.205 46 K C 2.059 178.570 176.600 -0.148 0.000 1.050 46 K CA 0.636 56.856 56.287 -0.112 0.000 0.938 46 K CB -0.161 32.289 32.500 -0.084 0.000 0.718 46 K HN 0.145 nan 8.250 nan 0.000 0.442 47 L N 0.934 122.026 121.223 -0.219 0.000 2.083 47 L HA -0.181 4.157 4.340 -0.003 0.000 0.209 47 L C 2.296 179.051 176.870 -0.191 0.000 1.083 47 L CA 1.011 55.705 54.840 -0.244 0.000 0.752 47 L CB -0.412 41.423 42.059 -0.373 0.000 0.899 47 L HN 0.159 nan 8.230 nan 0.000 0.433 48 L N -0.519 120.594 121.223 -0.182 0.000 2.046 48 L HA -0.192 4.146 4.340 -0.003 0.000 0.208 48 L C 2.866 179.682 176.870 -0.091 0.000 1.077 48 L CA 1.155 55.925 54.840 -0.117 0.000 0.747 48 L CB -0.762 41.239 42.059 -0.097 0.000 0.896 48 L HN 0.253 nan 8.230 nan 0.000 0.432 49 A N 0.050 122.814 122.820 -0.094 0.000 1.930 49 A HA -0.123 4.196 4.320 -0.003 0.000 0.217 49 A C 2.543 180.079 177.584 -0.080 0.000 1.175 49 A CA 1.555 53.546 52.037 -0.077 0.000 0.627 49 A CB -0.607 18.351 19.000 -0.071 0.000 0.815 49 A HN 0.391 nan 8.150 nan 0.000 0.443 50 A N -0.058 122.704 122.820 -0.095 0.000 1.933 50 A HA -0.181 4.137 4.320 -0.003 0.000 0.218 50 A C 2.209 179.739 177.584 -0.090 0.000 1.175 50 A CA 1.516 53.496 52.037 -0.096 0.000 0.628 50 A CB -0.492 18.435 19.000 -0.122 0.000 0.814 50 A HN 0.557 nan 8.150 nan 0.000 0.444 51 R N -0.567 119.878 120.500 -0.092 0.000 2.103 51 R HA -0.138 4.200 4.340 -0.003 0.000 0.242 51 R C 1.990 178.242 176.300 -0.080 0.000 1.142 51 R CA 1.769 57.819 56.100 -0.083 0.000 0.960 51 R CB -0.569 29.689 30.300 -0.071 0.000 0.858 51 R HN 0.597 nan 8.270 nan 0.000 0.439 52 I N 0.725 121.250 120.570 -0.074 0.000 2.179 52 I HA -0.298 3.871 4.170 -0.003 0.000 0.242 52 I C 2.486 178.563 176.117 -0.066 0.000 1.088 52 I CA 1.204 62.461 61.300 -0.072 0.000 1.357 52 I CB -0.291 37.671 38.000 -0.063 0.000 1.051 52 I HN 0.181 nan 8.210 nan 0.000 0.409 53 Q N 0.398 120.161 119.800 -0.062 0.000 2.084 53 Q HA -0.201 4.137 4.340 -0.003 0.000 0.202 53 Q C 2.227 178.194 176.000 -0.054 0.000 0.978 53 Q CA 1.334 57.105 55.803 -0.054 0.000 0.844 53 Q CB -0.455 28.252 28.738 -0.050 0.000 0.898 53 Q HN 0.538 nan 8.270 nan 0.000 0.426 54 Q N 0.429 120.192 119.800 -0.062 0.000 2.084 54 Q HA -0.183 4.155 4.340 -0.003 0.000 0.202 54 Q C 2.025 177.985 176.000 -0.066 0.000 0.978 54 Q CA 1.413 57.179 55.803 -0.062 0.000 0.844 54 Q CB -0.250 28.448 28.738 -0.067 0.000 0.898 54 Q HN 0.352 nan 8.270 nan 0.000 0.426 55 Q N 1.060 120.815 119.800 -0.076 0.000 2.079 55 Q HA -0.138 4.200 4.340 -0.003 0.000 0.200 55 Q C 1.930 177.894 176.000 -0.060 0.000 0.974 55 Q CA 1.639 57.392 55.803 -0.083 0.000 0.840 55 Q CB -0.079 28.594 28.738 -0.110 0.000 0.898 55 Q HN 0.418 nan 8.270 nan 0.000 0.430 56 Q N -0.089 119.677 119.800 -0.056 0.000 2.096 56 Q HA -0.182 4.156 4.340 -0.003 0.000 0.204 56 Q C 1.589 177.571 176.000 -0.030 0.000 0.982 56 Q CA 1.496 57.273 55.803 -0.042 0.000 0.850 56 Q CB -0.082 28.631 28.738 -0.042 0.000 0.901 56 Q HN 0.470 nan 8.270 nan 0.000 0.422 57 D N 0.404 120.785 120.400 -0.031 0.000 2.144 57 D HA -0.117 4.521 4.640 -0.003 0.000 0.199 57 D C 1.819 178.115 176.300 -0.006 0.000 0.984 57 D CA 0.941 54.928 54.000 -0.023 0.000 0.834 57 D CB -0.112 40.671 40.800 -0.029 0.000 0.955 57 D HN 0.273 nan 8.370 nan 0.000 0.465 58 I N 1.151 121.717 120.570 -0.007 0.000 2.202 58 I HA -0.230 3.938 4.170 -0.003 0.000 0.242 58 I C 1.866 178.071 176.117 0.147 0.000 1.091 58 I CA 0.983 62.311 61.300 0.046 0.000 1.368 58 I CB -0.197 37.790 38.000 -0.020 0.000 1.058 58 I HN -0.150 nan 8.210 nan 0.000 0.410 59 D N 1.089 121.529 120.400 0.067 0.000 2.172 59 D HA -0.184 4.454 4.640 -0.003 0.000 0.196 59 D C 1.560 177.830 176.300 -0.050 0.000 0.999 59 D CA 1.261 55.276 54.000 0.025 0.000 0.856 59 D CB -0.535 40.257 40.800 -0.014 0.000 0.934 59 D HN 0.297 nan 8.370 nan 0.000 0.453 60 N N -0.424 118.259 118.700 -0.028 0.000 2.515 60 N HA 0.100 4.838 4.740 -0.003 0.000 0.191 60 N C 1.176 176.656 175.510 -0.051 0.000 1.182 60 N CA 0.902 53.924 53.050 -0.046 0.000 0.879 60 N CB 0.799 39.268 38.487 -0.030 0.000 0.984 60 N HN 0.307 nan 8.380 nan 0.000 0.453 61 G N -0.917 107.862 108.800 -0.035 0.000 2.168 61 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.197 61 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.197 61 G C -0.088 174.873 174.900 0.102 0.000 0.997 61 G CA -0.107 44.984 45.100 -0.015 0.000 0.658 61 G HN 0.284 nan 8.290 nan 0.000 0.513 62 T N 2.129 116.736 114.554 0.089 0.000 2.770 62 T HA 0.600 4.949 4.350 -0.003 0.000 0.297 62 T C 0.689 175.395 174.700 0.009 0.000 0.997 62 T CA -0.363 61.760 62.100 0.039 0.000 0.949 62 T CB 1.394 70.259 68.868 -0.005 0.000 0.941 62 T HN 0.334 nan 8.240 nan 0.000 0.457 63 L N 5.737 126.941 121.223 -0.033 0.000 2.461 63 L HA 0.302 4.640 4.340 -0.003 0.000 0.272 63 L C -1.362 175.340 176.870 -0.280 0.000 1.197 63 L CA -1.726 53.004 54.840 -0.184 0.000 0.836 63 L CB 0.151 42.088 42.059 -0.203 0.000 1.105 63 L HN 0.376 nan 8.230 nan 0.000 0.477 64 P HA 0.179 nan 4.420 nan 0.000 0.272 64 P C -1.137 175.537 177.300 -1.043 0.000 1.230 64 P CA -0.173 62.528 63.100 -0.666 0.000 0.788 64 P CB 1.374 32.624 31.700 -0.750 0.000 0.949 65 D N -0.521 119.264 120.400 -1.024 0.000 2.692 65 D HA 0.348 4.986 4.640 -0.003 0.000 0.303 65 D C -0.608 175.377 176.300 -0.525 0.000 1.278 65 D CA -0.595 52.892 54.000 -0.856 0.000 0.852 65 D CB 0.753 41.384 40.800 -0.282 0.000 1.375 65 D HN 0.039 nan 8.370 nan 0.000 0.453 66 F N 0.477 120.482 119.950 0.091 0.000 2.535 66 F HA 0.245 4.770 4.527 -0.002 0.000 0.332 66 F C 1.173 177.029 175.800 0.094 0.000 1.208 66 F CA 0.077 58.189 58.000 0.187 0.000 1.330 66 F CB 0.174 39.291 39.000 0.194 0.000 1.167 66 F HN 0.080 nan 8.300 nan 0.000 0.597 67 I N 1.517 122.277 120.570 0.317 0.000 2.352 67 I HA 0.054 4.222 4.170 -0.003 0.000 0.290 67 I C 1.121 177.330 176.117 0.153 0.000 1.036 67 I CA -0.065 61.354 61.300 0.198 0.000 1.336 67 I CB 1.316 39.442 38.000 0.210 0.000 1.407 67 I HN 0.783 nan 8.210 nan 0.000 0.497 68 S N 2.541 118.309 115.700 0.112 0.000 2.355 68 S HA -0.150 4.318 4.470 -0.003 0.000 0.222 68 S C 1.655 176.289 174.600 0.057 0.000 1.031 68 S CA 1.108 59.357 58.200 0.081 0.000 0.993 68 S CB -0.185 63.054 63.200 0.064 0.000 0.859 68 S HN 0.624 nan 8.310 nan 0.000 0.453 69 E N 1.453 121.686 120.200 0.056 0.000 2.204 69 E HA -0.059 4.289 4.350 -0.003 0.000 0.195 69 E C 2.105 178.705 176.600 -0.000 0.000 0.990 69 E CA 1.349 57.768 56.400 0.032 0.000 0.821 69 E CB -1.242 28.486 29.700 0.045 0.000 0.750 69 E HN 1.029 nan 8.360 nan 0.000 0.477 70 T N -1.810 112.739 114.554 -0.009 0.000 3.235 70 T HA 0.487 4.835 4.350 -0.003 0.000 0.251 70 T C 1.786 176.459 174.700 -0.045 0.000 1.060 70 T CA 0.435 62.490 62.100 -0.075 0.000 0.949 70 T CB 0.301 69.088 68.868 -0.135 0.000 1.020 70 T HN 0.260 nan 8.240 nan 0.000 0.564 71 A N 2.624 125.439 122.820 -0.009 0.000 1.948 71 A HA -0.152 4.167 4.320 -0.003 0.000 0.220 71 A C 2.679 180.257 177.584 -0.011 0.000 1.177 71 A CA 2.214 54.250 52.037 -0.002 0.000 0.636 71 A CB -1.216 17.787 19.000 0.006 0.000 0.815 71 A HN 0.781 nan 8.150 nan 0.000 0.449 72 S N -0.221 115.464 115.700 -0.025 0.000 2.402 72 S HA -0.097 4.371 4.470 -0.003 0.000 0.229 72 S C 1.846 176.436 174.600 -0.016 0.000 1.021 72 S CA 1.341 59.528 58.200 -0.021 0.000 0.974 72 S CB -0.700 62.480 63.200 -0.034 0.000 0.800 72 S HN 0.505 nan 8.310 nan 0.000 0.484 73 I N 1.703 122.231 120.570 -0.070 0.000 2.202 73 I HA -0.124 4.044 4.170 -0.003 0.000 0.242 73 I C 3.037 179.268 176.117 0.189 0.000 1.091 73 I CA 1.202 62.459 61.300 -0.073 0.000 1.368 73 I CB -0.280 37.515 38.000 -0.342 0.000 1.058 73 I HN 0.250 nan 8.210 nan 0.000 0.410 74 R N 0.520 121.075 120.500 0.092 0.000 2.115 74 R HA -0.113 4.225 4.340 -0.003 0.000 0.230 74 R C 0.750 177.077 176.300 0.044 0.000 1.111 74 R CA 1.106 57.258 56.100 0.086 0.000 0.976 74 R CB -0.265 30.047 30.300 0.020 0.000 0.870 74 R HN 0.424 nan 8.270 nan 0.000 0.445 75 D N 0.098 120.521 120.400 0.039 0.000 2.388 75 D HA 0.176 4.815 4.640 -0.003 0.000 0.221 75 D C -0.298 176.026 176.300 0.040 0.000 1.133 75 D CA 0.095 54.103 54.000 0.014 0.000 0.831 75 D CB 0.758 41.557 40.800 -0.002 0.000 0.962 75 D HN 0.150 nan 8.370 nan 0.000 0.502 76 A N 0.610 123.495 122.820 0.108 0.000 2.311 76 A HA 0.404 4.722 4.320 -0.003 0.000 0.334 76 A C -0.359 177.299 177.584 0.122 0.000 1.139 76 A CA -0.702 51.430 52.037 0.159 0.000 0.830 76 A CB 1.384 20.537 19.000 0.255 0.000 1.234 76 A HN -0.156 nan 8.150 nan 0.000 0.483 77 D N 2.270 122.729 120.400 0.099 0.000 2.264 77 D HA 0.534 5.173 4.640 -0.003 0.000 0.250 77 D C -0.330 176.075 176.300 0.174 0.000 1.113 77 D CA 0.805 54.810 54.000 0.007 0.000 0.871 77 D CB 0.583 41.393 40.800 0.016 0.000 1.167 77 D HN 0.602 nan 8.370 nan 0.000 0.447 78 W N -0.168 121.152 121.300 0.033 0.000 3.189 78 W HA 0.363 5.021 4.660 -0.003 0.000 0.314 78 W C -1.577 174.974 176.519 0.053 0.000 1.204 78 W CA -0.838 56.536 57.345 0.049 0.000 1.171 78 W CB 0.594 30.102 29.460 0.080 0.000 1.394 78 W HN 0.069 nan 8.180 nan 0.000 0.568 79 K N 2.059 122.657 120.400 0.330 0.000 2.444 79 K HA 0.559 4.877 4.320 -0.003 0.000 0.252 79 K C 0.244 177.059 176.600 0.359 0.000 0.993 79 K CA -1.042 55.354 56.287 0.182 0.000 0.847 79 K CB 3.190 35.735 32.500 0.074 0.000 1.340 79 K HN 0.560 nan 8.250 nan 0.000 0.446 80 I N -1.478 119.248 120.570 0.259 0.000 2.993 80 I HA 0.055 4.224 4.170 -0.003 0.000 0.286 80 I C 1.597 177.793 176.117 0.132 0.000 1.215 80 I CA -0.231 61.202 61.300 0.222 0.000 1.393 80 I CB 0.540 38.641 38.000 0.169 0.000 1.371 80 I HN 0.689 nan 8.210 nan 0.000 0.602 81 R N 2.819 123.366 120.500 0.078 0.000 2.083 81 R HA 0.081 4.419 4.340 -0.003 0.000 0.237 81 R C 0.719 177.040 176.300 0.035 0.000 1.137 81 R CA 1.419 57.540 56.100 0.035 0.000 0.951 81 R CB -0.242 30.047 30.300 -0.018 0.000 0.851 81 R HN 1.073 nan 8.270 nan 0.000 0.434 82 G N -1.236 107.583 108.800 0.032 0.000 2.321 82 G HA2 0.289 4.247 3.960 -0.003 0.000 0.298 82 G HA3 0.289 4.247 3.960 -0.003 0.000 0.298 82 G C -1.662 173.240 174.900 0.003 0.000 1.385 82 G CA -0.812 44.303 45.100 0.026 0.000 0.856 82 G HN 0.089 nan 8.290 nan 0.000 0.584 83 I N 2.078 122.643 120.570 -0.008 0.000 2.466 83 I HA 0.396 4.564 4.170 -0.003 0.000 0.289 83 I C -1.890 174.193 176.117 -0.056 0.000 1.026 83 I CA -1.920 59.341 61.300 -0.066 0.000 1.078 83 I CB 2.521 40.479 38.000 -0.070 0.000 1.249 83 I HN 0.336 nan 8.210 nan 0.000 0.429 84 P HA 0.170 nan 4.420 nan 0.000 0.272 84 P C 0.540 177.823 177.300 -0.028 0.000 1.240 84 P CA -0.332 62.757 63.100 -0.019 0.000 0.791 84 P CB 1.087 32.813 31.700 0.043 0.000 0.978 85 A N 2.154 124.980 122.820 0.011 0.000 1.917 85 A HA -0.232 4.087 4.320 -0.003 0.000 0.219 85 A C 1.575 179.163 177.584 0.007 0.000 1.182 85 A CA 2.264 54.310 52.037 0.014 0.000 0.633 85 A CB -1.361 17.654 19.000 0.025 0.000 0.819 85 A HN 0.709 nan 8.150 nan 0.000 0.448 86 D N -0.559 119.855 120.400 0.023 0.000 2.363 86 D HA 0.024 4.662 4.640 -0.003 0.000 0.226 86 D C 1.015 177.291 176.300 -0.041 0.000 1.020 86 D CA 0.377 54.394 54.000 0.029 0.000 0.892 86 D CB -0.344 40.511 40.800 0.091 0.000 0.900 86 D HN 0.481 nan 8.370 nan 0.000 0.531 87 L N -0.222 120.912 121.223 -0.148 0.000 2.857 87 L HA 0.269 4.607 4.340 -0.003 0.000 0.249 87 L C 1.515 178.169 176.870 -0.360 0.000 1.172 87 L CA -0.096 54.552 54.840 -0.320 0.000 0.980 87 L CB 0.278 42.018 42.059 -0.532 0.000 1.299 87 L HN -0.116 nan 8.230 nan 0.000 0.535 88 E N 0.012 120.145 120.200 -0.111 0.000 2.371 88 E HA -0.068 4.281 4.350 -0.003 0.000 0.194 88 E C 0.085 176.851 176.600 0.277 0.000 1.012 88 E CA 0.366 56.817 56.400 0.085 0.000 0.860 88 E CB 0.419 30.173 29.700 0.089 0.000 0.811 88 E HN 0.159 nan 8.360 nan 0.000 0.502 89 D N -0.019 120.474 120.400 0.154 0.000 2.473 89 D HA 0.175 4.813 4.640 -0.003 0.000 0.253 89 D C -0.570 175.824 176.300 0.156 0.000 1.233 89 D CA -0.426 53.694 54.000 0.200 0.000 0.908 89 D CB 0.563 41.436 40.800 0.122 0.000 1.170 89 D HN -0.141 nan 8.370 nan 0.000 0.558 90 R N 2.875 123.534 120.500 0.265 0.000 2.698 90 R HA 0.159 4.498 4.340 -0.003 0.000 0.422 90 R C 1.743 178.115 176.300 0.120 0.000 1.073 90 R CA -0.230 55.975 56.100 0.175 0.000 1.054 90 R CB 0.756 31.148 30.300 0.153 0.000 1.373 90 R HN 0.322 nan 8.270 nan 0.000 0.593 91 R N -0.587 119.945 120.500 0.054 0.000 2.105 91 R HA -0.029 4.310 4.340 -0.003 0.000 0.239 91 R C 0.347 176.437 176.300 -0.350 0.000 1.135 91 R CA 1.102 57.109 56.100 -0.154 0.000 0.967 91 R CB -0.133 30.163 30.300 -0.005 0.000 0.861 91 R HN -0.070 nan 8.270 nan 0.000 0.442 92 V N 1.461 121.305 119.914 -0.117 0.000 2.709 92 V HA 0.299 4.418 4.120 -0.003 0.000 0.308 92 V C -0.849 175.267 176.094 0.036 0.000 1.062 92 V CA -0.928 61.332 62.300 -0.067 0.000 0.901 92 V CB 2.072 33.877 31.823 -0.030 0.000 1.003 92 V HN 0.242 nan 8.190 nan 0.000 0.425 93 E N 3.645 123.902 120.200 0.095 0.000 2.238 93 E HA 0.609 4.957 4.350 -0.003 0.000 0.267 93 E C -1.058 175.490 176.600 -0.086 0.000 0.887 93 E CA -0.751 55.683 56.400 0.057 0.000 0.769 93 E CB 3.418 33.213 29.700 0.159 0.000 1.187 93 E HN 0.593 nan 8.360 nan 0.000 0.416 94 I N 1.781 122.299 120.570 -0.086 0.000 2.437 94 I HA 0.290 4.459 4.170 -0.003 0.000 0.298 94 I C -0.266 175.745 176.117 -0.177 0.000 0.984 94 I CA -0.214 61.009 61.300 -0.128 0.000 1.214 94 I CB 1.339 39.302 38.000 -0.062 0.000 1.365 94 I HN 0.632 nan 8.210 nan 0.000 0.469 95 T N 2.757 117.118 114.554 -0.321 0.000 2.940 95 T HA 0.943 5.291 4.350 -0.003 0.000 0.288 95 T C -0.231 174.437 174.700 -0.054 0.000 1.033 95 T CA -0.481 61.406 62.100 -0.355 0.000 1.033 95 T CB 1.890 70.315 68.868 -0.737 0.000 1.079 95 T HN 0.992 nan 8.240 nan 0.000 0.496 96 G N 0.935 109.767 108.800 0.055 0.000 2.322 96 G HA2 0.534 4.492 3.960 -0.003 0.000 0.295 96 G HA3 0.534 4.492 3.960 -0.003 0.000 0.295 96 G C -3.462 171.471 174.900 0.056 0.000 1.369 96 G CA -1.076 44.066 45.100 0.070 0.000 0.821 96 G HN 0.685 nan 8.290 nan 0.000 0.536 97 P HA 0.209 nan 4.420 nan 0.000 0.269 97 P C 1.208 178.461 177.300 -0.079 0.000 1.217 97 P CA -0.057 62.996 63.100 -0.078 0.000 0.783 97 P CB 0.859 32.507 31.700 -0.086 0.000 0.898 98 V N -1.608 118.173 119.914 -0.222 0.000 3.620 98 V HA 0.097 4.215 4.120 -0.003 0.000 0.286 98 V C 0.770 176.770 176.094 -0.156 0.000 1.288 98 V CA 0.278 62.426 62.300 -0.255 0.000 1.178 98 V CB -1.097 30.360 31.823 -0.609 0.000 0.986 98 V HN 0.400 nan 8.190 nan 0.000 0.431 99 E N 1.546 121.661 120.200 -0.142 0.000 2.398 99 E HA 0.031 4.379 4.350 -0.003 0.000 0.263 99 E C 1.151 177.647 176.600 -0.175 0.000 1.046 99 E CA 0.014 56.326 56.400 -0.147 0.000 0.908 99 E CB 1.058 30.662 29.700 -0.161 0.000 0.963 99 E HN 0.470 nan 8.360 nan 0.000 0.431 100 R N 3.603 123.994 120.500 -0.182 0.000 2.082 100 R HA -0.179 4.159 4.340 -0.003 0.000 0.234 100 R C 2.280 178.391 176.300 -0.315 0.000 1.136 100 R CA 2.175 58.168 56.100 -0.178 0.000 0.935 100 R CB -0.097 30.154 30.300 -0.081 0.000 0.842 100 R HN 0.505 nan 8.270 nan 0.000 0.430 101 K N -0.010 120.025 120.400 -0.609 0.000 2.057 101 K HA -0.162 4.156 4.320 -0.003 0.000 0.207 101 K C 2.136 178.441 176.600 -0.490 0.000 1.049 101 K CA 1.803 57.632 56.287 -0.763 0.000 0.931 101 K CB -0.045 31.744 32.500 -1.185 0.000 0.714 101 K HN 0.183 nan 8.250 nan 0.000 0.440 102 M N 0.212 119.572 119.600 -0.400 0.000 2.159 102 M HA -0.173 4.305 4.480 -0.003 0.000 0.263 102 M C 2.043 178.112 176.300 -0.385 0.000 1.063 102 M CA 1.163 56.259 55.300 -0.340 0.000 1.110 102 M CB -0.013 32.438 32.600 -0.249 0.000 1.374 102 M HN -0.032 nan 8.290 nan 0.000 0.411 103 V N 0.560 120.305 119.914 -0.282 0.000 2.295 103 V HA -0.289 3.830 4.120 -0.003 0.000 0.246 103 V C 2.151 178.045 176.094 -0.334 0.000 1.049 103 V CA 1.921 64.070 62.300 -0.251 0.000 1.024 103 V CB -0.558 31.265 31.823 0.001 0.000 0.648 103 V HN 0.436 nan 8.190 nan 0.000 0.447 104 I N 0.393 120.825 120.570 -0.229 0.000 2.163 104 I HA -0.247 3.921 4.170 -0.003 0.000 0.243 104 I C 2.383 178.375 176.117 -0.208 0.000 1.085 104 I CA 1.645 62.849 61.300 -0.159 0.000 1.347 104 I CB -0.587 37.372 38.000 -0.068 0.000 1.044 104 I HN 0.347 nan 8.210 nan 0.000 0.408 105 N N 1.038 119.576 118.700 -0.269 0.000 2.166 105 N HA -0.118 4.620 4.740 -0.003 0.000 0.186 105 N C 1.875 177.186 175.510 -0.331 0.000 1.019 105 N CA 1.611 54.513 53.050 -0.247 0.000 0.856 105 N CB -0.385 37.942 38.487 -0.266 0.000 0.993 105 N HN 0.378 nan 8.380 nan 0.000 0.426 106 A N 1.053 123.541 122.820 -0.553 0.000 1.898 106 A HA -0.011 4.307 4.320 -0.003 0.000 0.216 106 A C 2.344 179.603 177.584 -0.542 0.000 1.181 106 A CA 0.812 52.407 52.037 -0.737 0.000 0.620 106 A CB -0.717 17.340 19.000 -1.572 0.000 0.819 106 A HN 0.211 nan 8.150 nan 0.000 0.442 107 L N -0.170 120.763 121.223 -0.484 0.000 2.191 107 L HA -0.153 4.186 4.340 -0.003 0.000 0.212 107 L C 1.678 178.486 176.870 -0.104 0.000 1.103 107 L CA 0.880 55.614 54.840 -0.176 0.000 0.769 107 L CB -0.433 41.581 42.059 -0.074 0.000 0.908 107 L HN 0.349 nan 8.230 nan 0.000 0.438 108 N N 0.069 118.693 118.700 -0.127 0.000 2.467 108 N HA 0.076 4.815 4.740 -0.003 0.000 0.184 108 N C 0.649 176.119 175.510 -0.067 0.000 1.106 108 N CA 0.392 53.399 53.050 -0.072 0.000 0.892 108 N CB -0.015 38.441 38.487 -0.052 0.000 0.969 108 N HN 0.178 nan 8.380 nan 0.000 0.454 109 A N 1.015 123.775 122.820 -0.099 0.000 2.406 109 A HA 0.079 4.398 4.320 -0.003 0.000 0.243 109 A C 0.667 178.233 177.584 -0.030 0.000 1.082 109 A CA -0.276 51.718 52.037 -0.071 0.000 0.786 109 A CB -0.042 18.898 19.000 -0.101 0.000 1.029 109 A HN 0.202 nan 8.150 nan 0.000 0.495 110 N N 0.418 119.112 118.700 -0.009 0.000 3.103 110 N HA 0.283 5.022 4.740 -0.003 0.000 0.305 110 N C -0.474 175.047 175.510 0.018 0.000 1.232 110 N CA 0.482 53.538 53.050 0.010 0.000 1.190 110 N CB -0.578 37.921 38.487 0.020 0.000 1.461 110 N HN 0.716 nan 8.380 nan 0.000 0.538 111 V N -1.071 118.852 119.914 0.016 0.000 3.181 111 V HA 0.559 4.677 4.120 -0.003 0.000 0.308 111 V C 0.775 176.891 176.094 0.037 0.000 1.214 111 V CA -0.880 61.435 62.300 0.026 0.000 1.053 111 V CB 1.899 33.733 31.823 0.020 0.000 1.069 111 V HN -0.053 nan 8.190 nan 0.000 0.441 112 K N 0.301 120.729 120.400 0.047 0.000 2.137 112 K HA 0.343 4.661 4.320 -0.003 0.000 0.202 112 K C 0.191 176.833 176.600 0.070 0.000 1.052 112 K CA 1.110 57.431 56.287 0.056 0.000 0.961 112 K CB 0.289 32.825 32.500 0.060 0.000 0.741 112 K HN 0.586 nan 8.250 nan 0.000 0.452 113 V N 1.239 121.204 119.914 0.084 0.000 2.841 113 V HA 0.292 4.410 4.120 -0.003 0.000 0.310 113 V C -1.406 174.776 176.094 0.146 0.000 1.090 113 V CA -1.096 61.271 62.300 0.112 0.000 0.930 113 V CB 2.281 34.174 31.823 0.116 0.000 1.014 113 V HN 0.061 nan 8.190 nan 0.000 0.425 114 F N 5.303 125.235 119.950 -0.029 0.000 2.402 114 F HA 0.645 5.170 4.527 -0.003 0.000 0.355 114 F C -0.218 175.531 175.800 -0.086 0.000 1.123 114 F CA -1.353 56.593 58.000 -0.090 0.000 1.021 114 F CB 1.580 40.526 39.000 -0.090 0.000 1.160 114 F HN 0.544 nan 8.300 nan 0.000 0.451 115 M N 6.897 126.243 119.600 -0.425 0.000 2.094 115 M HA 0.567 5.045 4.480 -0.003 0.000 0.348 115 M C -0.717 174.938 176.300 -1.075 0.000 1.267 115 M CA -0.409 54.532 55.300 -0.600 0.000 1.125 115 M CB 0.301 32.628 32.600 -0.456 0.000 1.527 115 M HN 0.809 nan 8.290 nan 0.000 0.447 116 A N 4.106 126.122 122.820 -1.341 0.000 2.409 116 A HA 0.250 4.569 4.320 -0.003 0.000 0.267 116 A C -0.675 176.586 177.584 -0.538 0.000 1.127 116 A CA -0.243 51.150 52.037 -1.073 0.000 0.795 116 A CB 0.150 18.647 19.000 -0.837 0.000 1.061 116 A HN 0.791 nan 8.150 nan 0.000 0.502 117 D N 1.845 122.000 120.400 -0.408 0.000 2.381 117 D HA 0.503 5.142 4.640 -0.003 0.000 0.235 117 D C -0.348 175.800 176.300 -0.253 0.000 1.068 117 D CA -0.304 53.559 54.000 -0.228 0.000 0.832 117 D CB 0.441 41.157 40.800 -0.140 0.000 1.101 117 D HN 0.330 nan 8.370 nan 0.000 0.515 118 F N 1.407 121.372 119.950 0.025 0.000 2.727 118 F HA 0.212 4.737 4.527 -0.003 0.000 0.302 118 F C 1.740 177.593 175.800 0.087 0.000 1.097 118 F CA -0.125 57.915 58.000 0.067 0.000 1.330 118 F CB 0.411 39.480 39.000 0.115 0.000 1.084 118 F HN 0.371 nan 8.300 nan 0.000 0.578 119 E N 0.433 120.772 120.200 0.232 0.000 3.497 119 E HA -0.005 4.343 4.350 -0.003 0.000 0.384 119 E C 0.862 177.585 176.600 0.205 0.000 0.451 119 E CA 0.068 56.593 56.400 0.209 0.000 2.217 119 E CB 0.056 29.880 29.700 0.207 0.000 2.185 119 E HN -0.067 nan 8.360 nan 0.000 0.461 120 D N 0.299 120.822 120.400 0.204 0.000 2.221 120 D HA -0.119 4.520 4.640 -0.003 0.000 0.204 120 D C 1.674 178.138 176.300 0.273 0.000 0.982 120 D CA 1.315 55.457 54.000 0.236 0.000 0.857 120 D CB -0.081 40.836 40.800 0.194 0.000 0.934 120 D HN 0.161 nan 8.370 nan 0.000 0.475 121 S N -0.787 115.029 115.700 0.193 0.000 2.575 121 S HA 0.099 4.568 4.470 -0.003 0.000 0.215 121 S C 0.377 175.057 174.600 0.134 0.000 0.966 121 S CA -0.586 57.724 58.200 0.183 0.000 0.911 121 S CB 0.070 63.326 63.200 0.093 0.000 0.780 121 S HN 0.083 nan 8.310 nan 0.000 0.514 122 L N 2.275 123.578 121.223 0.133 0.000 2.313 122 L HA 0.795 5.133 4.340 -0.003 0.000 0.283 122 L C -0.284 176.577 176.870 -0.014 0.000 1.013 122 L CA -0.863 54.000 54.840 0.038 0.000 0.816 122 L CB 1.265 43.346 42.059 0.038 0.000 1.236 122 L HN 0.149 nan 8.230 nan 0.000 0.419 123 A N 7.109 129.747 122.820 -0.303 0.000 2.350 123 A HA 0.574 4.892 4.320 -0.003 0.000 0.293 123 A C -2.116 175.248 177.584 -0.366 0.000 1.231 123 A CA -1.152 50.402 52.037 -0.804 0.000 0.883 123 A CB -0.392 17.926 19.000 -1.136 0.000 1.133 123 A HN 0.623 nan 8.150 nan 0.000 0.533 124 P HA 0.082 nan 4.420 nan 0.000 0.225 124 P C -0.738 176.666 177.300 0.174 0.000 1.768 124 P CA -0.255 62.871 63.100 0.043 0.000 0.943 124 P CB -0.174 31.553 31.700 0.046 0.000 1.936 125 D N 0.331 120.764 120.400 0.056 0.000 2.506 125 D HA -0.123 4.516 4.640 -0.003 0.000 0.234 125 D C 1.278 177.663 176.300 0.141 0.000 1.143 125 D CA 0.015 54.080 54.000 0.107 0.000 0.871 125 D CB 0.721 41.526 40.800 0.008 0.000 1.190 125 D HN 0.307 nan 8.370 nan 0.000 0.459 126 W N 3.729 124.962 121.300 -0.113 0.000 2.318 126 W HA -0.267 4.392 4.660 -0.003 0.000 0.313 126 W C 1.254 177.735 176.519 -0.064 0.000 1.221 126 W CA 0.930 58.135 57.345 -0.233 0.000 1.266 126 W CB -0.022 29.051 29.460 -0.646 0.000 1.150 126 W HN 0.374 nan 8.180 nan 0.000 0.496 127 N N 0.668 119.374 118.700 0.010 0.000 2.149 127 N HA -0.177 4.561 4.740 -0.003 0.000 0.188 127 N C 1.635 177.092 175.510 -0.088 0.000 1.019 127 N CA 1.742 54.754 53.050 -0.063 0.000 0.857 127 N CB -0.674 37.825 38.487 0.021 0.000 0.997 127 N HN 0.331 nan 8.380 nan 0.000 0.426 128 K N 0.641 121.015 120.400 -0.043 0.000 2.097 128 K HA -0.043 4.276 4.320 -0.003 0.000 0.205 128 K C 2.093 178.717 176.600 0.040 0.000 1.050 128 K CA 1.050 57.325 56.287 -0.020 0.000 0.938 128 K CB -0.144 32.339 32.500 -0.029 0.000 0.718 128 K HN 0.181 nan 8.250 nan 0.000 0.442 129 V N -0.373 119.571 119.914 0.049 0.000 2.358 129 V HA -0.193 3.925 4.120 -0.003 0.000 0.246 129 V C 2.085 178.243 176.094 0.106 0.000 1.047 129 V CA 1.222 63.643 62.300 0.202 0.000 1.035 129 V CB -0.545 31.365 31.823 0.145 0.000 0.658 129 V HN 0.066 nan 8.190 nan 0.000 0.452 130 I N 1.278 121.724 120.570 -0.207 0.000 2.142 130 I HA -0.175 3.993 4.170 -0.003 0.000 0.240 130 I C 2.500 178.581 176.117 -0.059 0.000 1.078 130 I CA 2.115 63.288 61.300 -0.212 0.000 1.343 130 I CB -1.539 36.201 38.000 -0.433 0.000 1.046 130 I HN 0.335 nan 8.210 nan 0.000 0.405 131 D N 0.997 121.366 120.400 -0.051 0.000 2.149 131 D HA -0.138 4.500 4.640 -0.003 0.000 0.198 131 D C 2.256 178.572 176.300 0.026 0.000 0.990 131 D CA 1.530 55.519 54.000 -0.018 0.000 0.839 131 D CB -0.504 40.281 40.800 -0.026 0.000 0.948 131 D HN 0.399 nan 8.370 nan 0.000 0.460 132 G N 0.602 109.456 108.800 0.091 0.000 2.421 132 G HA2 -0.268 3.690 3.960 -0.003 0.000 0.216 132 G HA3 -0.268 3.690 3.960 -0.003 0.000 0.216 132 G C 1.556 176.610 174.900 0.256 0.000 1.171 132 G CA 0.469 45.640 45.100 0.118 0.000 0.775 132 G HN 0.184 nan 8.290 nan 0.000 0.543 133 Q N 0.151 120.147 119.800 0.327 0.000 2.084 133 Q HA -0.014 4.324 4.340 -0.003 0.000 0.202 133 Q C 2.729 178.772 176.000 0.071 0.000 0.978 133 Q CA 0.782 56.724 55.803 0.231 0.000 0.844 133 Q CB -0.286 28.509 28.738 0.095 0.000 0.898 133 Q HN 0.573 nan 8.270 nan 0.000 0.426 134 I N 1.521 122.097 120.570 0.010 0.000 2.127 134 I HA -0.323 3.845 4.170 -0.003 0.000 0.241 134 I C 1.900 178.016 176.117 -0.001 0.000 1.075 134 I CA 1.094 62.373 61.300 -0.034 0.000 1.334 134 I CB -0.389 37.588 38.000 -0.039 0.000 1.040 134 I HN 0.187 nan 8.210 nan 0.000 0.405 135 N N 0.867 119.580 118.700 0.021 0.000 2.069 135 N HA -0.156 4.582 4.740 -0.003 0.000 0.191 135 N C 1.928 177.468 175.510 0.049 0.000 1.031 135 N CA 1.393 54.456 53.050 0.022 0.000 0.852 135 N CB -0.525 37.963 38.487 0.001 0.000 1.018 135 N HN 0.334 nan 8.380 nan 0.000 0.423 136 L N 0.605 121.885 121.223 0.095 0.000 2.093 136 L HA -0.058 4.280 4.340 -0.003 0.000 0.208 136 L C 2.628 179.571 176.870 0.121 0.000 1.085 136 L CA 0.794 55.727 54.840 0.155 0.000 0.755 136 L CB -0.305 41.923 42.059 0.283 0.000 0.904 136 L HN 0.184 nan 8.230 nan 0.000 0.435 137 R N 0.403 120.941 120.500 0.062 0.000 2.073 137 R HA -0.177 4.161 4.340 -0.003 0.000 0.234 137 R C 1.833 178.115 176.300 -0.030 0.000 1.134 137 R CA 1.875 57.964 56.100 -0.019 0.000 0.952 137 R CB -0.099 30.156 30.300 -0.075 0.000 0.850 137 R HN 0.290 nan 8.270 nan 0.000 0.433 138 D N 0.374 120.765 120.400 -0.015 0.000 2.144 138 D HA -0.133 4.506 4.640 -0.003 0.000 0.199 138 D C 1.711 178.008 176.300 -0.004 0.000 0.984 138 D CA 1.433 55.424 54.000 -0.015 0.000 0.834 138 D CB -0.224 40.572 40.800 -0.006 0.000 0.955 138 D HN 0.415 nan 8.370 nan 0.000 0.465 139 A N 0.674 123.506 122.820 0.019 0.000 1.858 139 A HA -0.134 4.185 4.320 -0.003 0.000 0.216 139 A C 2.559 180.151 177.584 0.014 0.000 1.190 139 A CA 1.241 53.298 52.037 0.032 0.000 0.617 139 A CB -0.834 18.212 19.000 0.077 0.000 0.827 139 A HN 0.133 nan 8.150 nan 0.000 0.443 140 V N 1.280 121.196 119.914 0.003 0.000 2.332 140 V HA -0.268 3.851 4.120 -0.003 0.000 0.248 140 V C 1.968 178.020 176.094 -0.071 0.000 1.055 140 V CA 2.178 64.451 62.300 -0.046 0.000 1.038 140 V CB -0.953 30.809 31.823 -0.103 0.000 0.651 140 V HN 0.567 nan 8.190 nan 0.000 0.450 141 N N 0.108 118.766 118.700 -0.070 0.000 2.550 141 N HA 0.018 4.757 4.740 -0.003 0.000 0.186 141 N C 1.592 177.070 175.510 -0.052 0.000 1.110 141 N CA 1.098 54.103 53.050 -0.075 0.000 0.912 141 N CB 0.257 38.697 38.487 -0.077 0.000 0.968 141 N HN 0.627 nan 8.380 nan 0.000 0.448 142 G N -0.043 108.737 108.800 -0.034 0.000 2.159 142 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.256 142 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.256 142 G C 0.960 175.850 174.900 -0.016 0.000 0.977 142 G CA 1.119 46.205 45.100 -0.023 0.000 0.652 142 G HN 0.501 nan 8.290 nan 0.000 0.531 143 T N -1.903 112.641 114.554 -0.017 0.000 3.040 143 T HA 0.465 4.813 4.350 -0.003 0.000 0.250 143 T C 1.387 176.089 174.700 0.002 0.000 1.058 143 T CA 0.417 62.510 62.100 -0.011 0.000 0.988 143 T CB 0.450 69.306 68.868 -0.020 0.000 0.993 143 T HN 0.832 nan 8.240 nan 0.000 0.519 144 I N 2.547 123.122 120.570 0.007 0.000 2.826 144 I HA 0.209 4.377 4.170 -0.003 0.000 0.295 144 I C -0.193 175.950 176.117 0.043 0.000 1.213 144 I CA 0.572 61.885 61.300 0.022 0.000 1.436 144 I CB 0.414 38.426 38.000 0.019 0.000 1.348 144 I HN 0.287 nan 8.210 nan 0.000 0.570 145 S N 5.908 121.649 115.700 0.068 0.000 2.550 145 S HA 0.568 5.036 4.470 -0.003 0.000 0.270 145 S C -1.639 173.068 174.600 0.178 0.000 1.145 145 S CA -0.497 57.765 58.200 0.104 0.000 0.852 145 S CB 1.342 64.577 63.200 0.057 0.000 1.119 145 S HN 0.538 nan 8.310 nan 0.000 0.465 146 Y N 1.523 121.861 120.300 0.063 0.000 2.441 146 Y HA 0.564 5.112 4.550 -0.003 0.000 0.334 146 Y C -1.024 174.961 175.900 0.143 0.000 1.061 146 Y CA -0.252 57.885 58.100 0.060 0.000 1.032 146 Y CB 2.053 40.511 38.460 -0.003 0.000 1.266 146 Y HN 0.586 nan 8.280 nan 0.000 0.441 147 T N 6.499 120.770 114.554 -0.472 0.000 2.786 147 T HA 0.280 4.629 4.350 -0.003 0.000 0.283 147 T C -0.500 173.867 174.700 -0.555 0.000 0.992 147 T CA -0.888 61.025 62.100 -0.312 0.000 0.954 147 T CB 0.353 69.116 68.868 -0.176 0.000 0.934 147 T HN 0.719 nan 8.240 nan 0.000 0.440 148 N N 1.914 120.499 118.700 -0.192 0.000 2.364 148 N HA 0.305 5.043 4.740 -0.003 0.000 0.264 148 N C 1.393 176.869 175.510 -0.056 0.000 1.263 148 N CA -0.001 53.002 53.050 -0.079 0.000 0.959 148 N CB 0.024 38.654 38.487 0.238 0.000 1.204 148 N HN 0.538 nan 8.380 nan 0.000 0.550 149 E N -0.613 119.583 120.200 -0.006 0.000 2.160 149 E HA -0.082 4.266 4.350 -0.003 0.000 0.195 149 E C 1.836 178.436 176.600 0.000 0.000 0.991 149 E CA 1.823 58.219 56.400 -0.007 0.000 0.810 149 E CB -1.175 28.533 29.700 0.013 0.000 0.742 149 E HN 0.834 nan 8.360 nan 0.000 0.466 150 A N -1.043 121.791 122.820 0.022 0.000 2.235 150 A HA 0.447 4.765 4.320 -0.003 0.000 0.208 150 A C 2.332 179.917 177.584 0.002 0.000 1.172 150 A CA 1.296 53.344 52.037 0.019 0.000 0.786 150 A CB -0.499 18.523 19.000 0.037 0.000 0.804 150 A HN 1.588 nan 8.150 nan 0.000 0.479 151 G N -0.773 108.020 108.800 -0.011 0.000 2.157 151 G HA2 -0.287 3.672 3.960 -0.003 0.000 0.248 151 G HA3 -0.287 3.672 3.960 -0.003 0.000 0.248 151 G C 0.245 175.123 174.900 -0.036 0.000 0.979 151 G CA 0.488 45.571 45.100 -0.030 0.000 0.650 151 G HN 0.740 nan 8.290 nan 0.000 0.529 152 K N 0.622 121.010 120.400 -0.019 0.000 2.339 152 K HA 0.585 4.904 4.320 -0.003 0.000 0.286 152 K C 0.343 176.892 176.600 -0.085 0.000 1.050 152 K CA -0.696 55.543 56.287 -0.080 0.000 0.956 152 K CB 0.355 32.796 32.500 -0.098 0.000 0.990 152 K HN 0.285 nan 8.250 nan 0.000 0.475 153 I N 4.875 125.357 120.570 -0.147 0.000 2.396 153 I HA 0.199 4.367 4.170 -0.003 0.000 0.292 153 I C -1.200 174.797 176.117 -0.201 0.000 0.999 153 I CA -0.693 60.562 61.300 -0.075 0.000 1.310 153 I CB 0.485 38.456 38.000 -0.049 0.000 1.404 153 I HN 0.634 nan 8.210 nan 0.000 0.496 154 Y N 6.008 126.343 120.300 0.058 0.000 2.364 154 Y HA 0.518 5.067 4.550 -0.003 0.000 0.340 154 Y C -0.222 175.701 175.900 0.037 0.000 0.975 154 Y CA -0.545 57.588 58.100 0.056 0.000 1.089 154 Y CB 1.539 40.058 38.460 0.097 0.000 1.192 154 Y HN 0.487 nan 8.280 nan 0.000 0.454 155 Q N 2.053 121.927 119.800 0.123 0.000 2.553 155 Q HA 0.540 4.879 4.340 -0.003 0.000 0.293 155 Q C -1.366 174.659 176.000 0.042 0.000 1.038 155 Q CA -1.247 54.596 55.803 0.066 0.000 0.777 155 Q CB 2.759 31.512 28.738 0.025 0.000 1.487 155 Q HN 0.565 nan 8.270 nan 0.000 0.426 156 L N 1.689 122.924 121.223 0.022 0.000 2.416 156 L HA 0.327 4.666 4.340 -0.003 0.000 0.272 156 L C 0.636 177.507 176.870 0.000 0.000 1.161 156 L CA -0.065 54.779 54.840 0.006 0.000 0.845 156 L CB -0.042 42.018 42.059 0.002 0.000 1.119 156 L HN 0.687 nan 8.230 nan 0.000 0.464 157 K N 4.303 124.700 120.400 -0.004 0.000 2.120 157 K HA 0.449 4.768 4.320 -0.003 0.000 0.245 157 K C -2.396 174.201 176.600 -0.005 0.000 1.024 157 K CA -1.387 54.896 56.287 -0.006 0.000 0.906 157 K CB -0.790 31.706 32.500 -0.008 0.000 1.051 157 K HN 0.422 nan 8.250 nan 0.000 0.491 158 P HA 0.132 nan 4.420 nan 0.000 0.268 158 P C -0.923 176.376 177.300 -0.001 0.000 1.205 158 P CA 0.024 63.121 63.100 -0.004 0.000 0.771 158 P CB 0.273 31.970 31.700 -0.005 0.000 0.858 159 N N -0.685 118.016 118.700 0.001 0.000 2.681 159 N HA -0.092 4.646 4.740 -0.003 0.000 0.259 159 N C -2.102 173.413 175.510 0.010 0.000 1.066 159 N CA 0.282 53.336 53.050 0.006 0.000 0.717 159 N CB -1.625 36.867 38.487 0.009 0.000 0.885 159 N HN 0.396 nan 8.380 nan 0.000 0.547 160 P HA 0.329 nan 4.420 nan 0.000 0.274 160 P C 0.041 177.360 177.300 0.031 0.000 1.256 160 P CA -0.376 62.731 63.100 0.013 0.000 0.795 160 P CB 0.558 32.265 31.700 0.012 0.000 1.038 161 A N 1.020 123.864 122.820 0.040 0.000 2.466 161 A HA 0.199 4.518 4.320 -0.003 0.000 0.238 161 A C 0.319 177.959 177.584 0.094 0.000 1.074 161 A CA -0.408 51.670 52.037 0.068 0.000 0.774 161 A CB -0.359 18.690 19.000 0.083 0.000 1.015 161 A HN 0.375 nan 8.150 nan 0.000 0.498 162 V N 2.102 122.075 119.914 0.098 0.000 2.655 162 V HA 0.087 4.206 4.120 -0.003 0.000 0.300 162 V C 0.322 176.495 176.094 0.131 0.000 1.044 162 V CA 0.076 62.447 62.300 0.118 0.000 1.095 162 V CB 0.606 32.510 31.823 0.136 0.000 0.952 162 V HN 0.704 nan 8.190 nan 0.000 0.485 163 L N 7.329 128.619 121.223 0.110 0.000 2.289 163 L HA 0.615 4.953 4.340 -0.003 0.000 0.285 163 L C -0.375 176.507 176.870 0.020 0.000 1.049 163 L CA 0.430 55.298 54.840 0.046 0.000 0.804 163 L CB 0.821 42.914 42.059 0.057 0.000 1.195 163 L HN 0.503 nan 8.230 nan 0.000 0.428 164 I N 4.381 124.890 120.570 -0.100 0.000 2.647 164 I HA 0.307 4.476 4.170 -0.003 0.000 0.295 164 I C -0.990 174.948 176.117 -0.298 0.000 1.078 164 I CA -0.687 60.554 61.300 -0.097 0.000 1.048 164 I CB 2.014 40.066 38.000 0.087 0.000 1.239 164 I HN 0.582 nan 8.210 nan 0.000 0.421 165 C N 6.324 125.368 119.300 -0.427 0.000 2.281 165 C HA 0.473 4.931 4.460 -0.003 0.000 0.325 165 C C 0.339 175.380 174.990 0.085 0.000 1.282 165 C CA -0.525 58.262 59.018 -0.386 0.000 1.640 165 C CB 0.366 27.584 27.740 -0.870 0.000 2.288 165 C HN 0.887 nan 8.230 nan 0.000 0.507 166 R N 4.848 125.428 120.500 0.134 0.000 2.234 166 R HA 0.559 4.898 4.340 -0.003 0.000 0.324 166 R C 0.049 176.575 176.300 0.376 0.000 1.054 166 R CA -0.302 55.966 56.100 0.280 0.000 0.912 166 R CB 0.821 31.224 30.300 0.172 0.000 1.030 166 R HN 0.817 nan 8.270 nan 0.000 0.455 167 V N 1.768 121.919 119.914 0.395 0.000 3.036 167 V HA 0.493 4.612 4.120 -0.003 0.000 0.308 167 V C 0.318 176.602 176.094 0.318 0.000 1.070 167 V CA -0.978 61.555 62.300 0.388 0.000 1.056 167 V CB 1.161 33.231 31.823 0.411 0.000 1.084 167 V HN 0.767 nan 8.190 nan 0.000 0.471 168 R N 1.363 122.025 120.500 0.270 0.000 2.679 168 R HA 0.424 4.762 4.340 -0.003 0.000 0.268 168 R C 0.813 177.206 176.300 0.155 0.000 1.044 168 R CA 0.486 56.683 56.100 0.162 0.000 1.105 168 R CB 0.411 30.750 30.300 0.066 0.000 0.989 168 R HN 1.132 nan 8.270 nan 0.000 0.447 169 G N 1.139 109.966 108.800 0.045 0.000 2.634 169 G HA2 0.086 4.044 3.960 -0.003 0.000 0.255 169 G HA3 0.086 4.044 3.960 -0.003 0.000 0.255 169 G C 1.048 175.905 174.900 -0.072 0.000 1.205 169 G CA -0.653 44.490 45.100 0.072 0.000 0.884 169 G HN 0.553 nan 8.290 nan 0.000 0.549 170 L N 0.361 121.606 121.223 0.038 0.000 2.187 170 L HA -0.127 4.211 4.340 -0.003 0.000 0.213 170 L C 2.612 179.400 176.870 -0.138 0.000 1.100 170 L CA 1.336 56.111 54.840 -0.107 0.000 0.765 170 L CB -0.429 41.525 42.059 -0.175 0.000 0.904 170 L HN 0.782 nan 8.230 nan 0.000 0.437 171 H N -0.541 118.433 119.070 -0.160 0.000 2.529 171 H HA 0.117 4.671 4.556 -0.003 0.000 0.277 171 H C 0.796 176.048 175.328 -0.127 0.000 0.999 171 H CA -0.096 55.864 56.048 -0.146 0.000 1.256 171 H CB -0.336 29.309 29.762 -0.195 0.000 1.402 171 H HN 0.267 nan 8.280 nan 0.000 0.566 172 L N 3.935 124.779 121.223 -0.631 0.000 2.292 172 L HA 0.311 4.649 4.340 -0.003 0.000 0.284 172 L C -2.147 174.596 176.870 -0.212 0.000 1.065 172 L CA -2.056 52.502 54.840 -0.469 0.000 0.806 172 L CB 1.517 43.248 42.059 -0.546 0.000 1.175 172 L HN 0.061 nan 8.230 nan 0.000 0.431 173 P HA 0.146 nan 4.420 nan 0.000 0.281 173 P C -1.097 176.210 177.300 0.011 0.000 1.249 173 P CA -0.542 62.555 63.100 -0.005 0.000 0.810 173 P CB 1.429 33.186 31.700 0.095 0.000 1.008 174 E N 1.948 122.178 120.200 0.051 0.000 2.070 174 E HA 0.102 4.451 4.350 -0.003 0.000 0.261 174 E C 1.004 177.648 176.600 0.074 0.000 0.926 174 E CA -0.520 55.925 56.400 0.076 0.000 0.760 174 E CB 0.348 29.998 29.700 -0.084 0.000 1.133 174 E HN 0.347 nan 8.360 nan 0.000 0.420 175 K N 2.954 123.406 120.400 0.086 0.000 2.504 175 K HA -0.069 4.249 4.320 -0.003 0.000 0.195 175 K C 0.106 176.477 176.600 -0.381 0.000 1.036 175 K CA 0.938 57.114 56.287 -0.185 0.000 0.984 175 K CB -0.076 32.226 32.500 -0.330 0.000 0.788 175 K HN 0.453 nan 8.250 nan 0.000 0.488 176 H N 0.125 119.125 119.070 -0.117 0.000 2.539 176 H HA 0.222 4.777 4.556 -0.003 0.000 0.269 176 H C -0.677 174.459 175.328 -0.319 0.000 0.980 176 H CA -0.194 55.649 56.048 -0.342 0.000 1.152 176 H CB 0.746 30.054 29.762 -0.756 0.000 1.407 176 H HN -0.084 nan 8.280 nan 0.000 0.564 177 V N 1.468 121.310 119.914 -0.120 0.000 2.623 177 V HA 0.344 4.462 4.120 -0.003 0.000 0.304 177 V C -0.161 175.844 176.094 -0.148 0.000 1.054 177 V CA -0.842 61.330 62.300 -0.213 0.000 0.882 177 V CB 1.913 33.699 31.823 -0.061 0.000 1.002 177 V HN 0.379 nan 8.190 nan 0.000 0.424 178 T N 0.383 114.826 114.554 -0.186 0.000 2.907 178 T HA 0.743 5.091 4.350 -0.003 0.000 0.292 178 T C -1.492 173.234 174.700 0.043 0.000 1.043 178 T CA -0.629 61.435 62.100 -0.060 0.000 1.003 178 T CB 2.410 71.232 68.868 -0.077 0.000 1.084 178 T HN 0.721 nan 8.240 nan 0.000 0.483 179 W N 3.135 124.368 121.300 -0.110 0.000 2.781 179 W HA 0.593 5.251 4.660 -0.002 0.000 0.333 179 W C 0.287 176.760 176.519 -0.076 0.000 1.047 179 W CA -1.501 55.789 57.345 -0.091 0.000 1.236 179 W CB 0.772 30.188 29.460 -0.075 0.000 1.394 179 W HN 1.021 nan 8.180 nan 0.000 0.466 180 R N 4.350 124.616 120.500 -0.390 0.000 3.516 180 R HA -0.204 4.135 4.340 -0.003 0.000 0.271 180 R C 1.158 177.296 176.300 -0.268 0.000 1.098 180 R CA 1.430 57.257 56.100 -0.455 0.000 0.732 180 R CB -1.619 28.186 30.300 -0.824 0.000 1.152 180 R HN 1.477 nan 8.270 nan 0.000 0.455 181 G N -1.066 107.640 108.800 -0.158 0.000 2.199 181 G HA2 -0.307 3.651 3.960 -0.003 0.000 0.254 181 G HA3 -0.307 3.651 3.960 -0.003 0.000 0.254 181 G C -0.072 174.768 174.900 -0.100 0.000 0.982 181 G CA 0.574 45.605 45.100 -0.115 0.000 0.632 181 G HN 0.377 nan 8.290 nan 0.000 0.529 182 E N 0.503 120.643 120.200 -0.101 0.000 2.191 182 E HA 0.628 4.977 4.350 -0.003 0.000 0.274 182 E C 0.613 177.203 176.600 -0.015 0.000 0.948 182 E CA -0.004 56.358 56.400 -0.063 0.000 0.802 182 E CB 1.631 31.286 29.700 -0.075 0.000 1.137 182 E HN 0.780 nan 8.360 nan 0.000 0.397 183 A N 3.454 126.265 122.820 -0.015 0.000 2.565 183 A HA 0.121 4.439 4.320 -0.003 0.000 0.237 183 A C 0.754 178.366 177.584 0.048 0.000 1.053 183 A CA -0.011 52.028 52.037 0.004 0.000 0.755 183 A CB -0.568 18.440 19.000 0.014 0.000 0.980 183 A HN 0.637 nan 8.150 nan 0.000 0.506 184 I N 0.423 121.033 120.570 0.067 0.000 3.004 184 I HA 0.439 4.608 4.170 -0.003 0.000 0.287 184 I C -2.435 173.734 176.117 0.087 0.000 1.144 184 I CA -2.292 59.072 61.300 0.107 0.000 1.353 184 I CB 0.346 38.419 38.000 0.122 0.000 1.417 184 I HN 0.272 nan 8.210 nan 0.000 0.602 185 P HA 0.084 nan 4.420 nan 0.000 0.266 185 P C 0.829 178.199 177.300 0.117 0.000 1.215 185 P CA 0.145 63.281 63.100 0.059 0.000 0.763 185 P CB 1.017 32.745 31.700 0.045 0.000 0.806 186 G N 2.755 111.595 108.800 0.067 0.000 2.469 186 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.220 186 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.220 186 G C 1.561 176.591 174.900 0.216 0.000 1.136 186 G CA 0.677 45.844 45.100 0.113 0.000 0.759 186 G HN 0.418 nan 8.290 nan 0.000 0.562 187 S N 0.328 116.142 115.700 0.191 0.000 2.370 187 S HA -0.053 4.416 4.470 -0.003 0.000 0.226 187 S C 2.263 177.102 174.600 0.399 0.000 1.033 187 S CA 1.030 59.434 58.200 0.339 0.000 1.011 187 S CB -0.236 63.151 63.200 0.311 0.000 0.852 187 S HN 0.345 nan 8.310 nan 0.000 0.457 188 L N -0.415 120.981 121.223 0.288 0.000 2.109 188 L HA -0.021 4.317 4.340 -0.003 0.000 0.207 188 L C 2.197 179.252 176.870 0.308 0.000 1.086 188 L CA 1.017 56.016 54.840 0.265 0.000 0.760 188 L CB -0.448 41.704 42.059 0.154 0.000 0.910 188 L HN 0.260 nan 8.230 nan 0.000 0.437 189 F N 1.538 121.582 119.950 0.156 0.000 2.069 189 F HA -0.287 4.239 4.527 -0.003 0.000 0.298 189 F C 2.248 178.116 175.800 0.113 0.000 1.113 189 F CA 1.995 60.078 58.000 0.138 0.000 1.214 189 F CB -0.154 38.930 39.000 0.139 0.000 0.978 189 F HN 0.129 nan 8.300 nan 0.000 0.474 190 D N -0.086 120.486 120.400 0.288 0.000 2.117 190 D HA -0.224 4.414 4.640 -0.003 0.000 0.197 190 D C 2.048 178.472 176.300 0.206 0.000 0.987 190 D CA 1.605 55.630 54.000 0.041 0.000 0.829 190 D CB -0.950 39.870 40.800 0.033 0.000 0.961 190 D HN 0.390 nan 8.370 nan 0.000 0.460 191 F N 1.873 121.951 119.950 0.213 0.000 2.075 191 F HA -0.112 4.413 4.527 -0.003 0.000 0.297 191 F C 2.227 178.231 175.800 0.340 0.000 1.113 191 F CA 1.701 59.823 58.000 0.204 0.000 1.218 191 F CB -0.439 38.600 39.000 0.065 0.000 0.984 191 F HN -0.054 nan 8.300 nan 0.000 0.472 192 A N 1.011 123.855 122.820 0.040 0.000 1.883 192 A HA -0.154 4.165 4.320 -0.003 0.000 0.217 192 A C 2.330 180.037 177.584 0.205 0.000 1.186 192 A CA 2.102 54.163 52.037 0.039 0.000 0.624 192 A CB -1.279 17.716 19.000 -0.009 0.000 0.822 192 A HN 0.540 nan 8.150 nan 0.000 0.444 193 L N -2.584 118.688 121.223 0.082 0.000 2.072 193 L HA -0.123 4.215 4.340 -0.003 0.000 0.205 193 L C 2.600 179.653 176.870 0.304 0.000 1.079 193 L CA 1.542 56.483 54.840 0.169 0.000 0.752 193 L CB -0.653 41.352 42.059 -0.091 0.000 0.906 193 L HN 0.560 nan 8.230 nan 0.000 0.436 194 Y N 0.326 120.730 120.300 0.172 0.000 2.145 194 Y HA -0.336 4.213 4.550 -0.003 0.000 0.286 194 Y C 2.478 178.489 175.900 0.185 0.000 1.145 194 Y CA 1.485 59.708 58.100 0.205 0.000 1.148 194 Y CB -0.473 38.149 38.460 0.270 0.000 0.981 194 Y HN 0.091 nan 8.280 nan 0.000 0.507 195 F N -0.178 119.820 119.950 0.081 0.000 2.046 195 F HA -0.285 4.241 4.527 -0.003 0.000 0.297 195 F C 2.216 177.940 175.800 -0.126 0.000 1.123 195 F CA 2.050 60.006 58.000 -0.074 0.000 1.199 195 F CB -1.246 37.602 39.000 -0.254 0.000 0.972 195 F HN 0.156 nan 8.300 nan 0.000 0.474 196 F N 0.843 120.674 119.950 -0.199 0.000 2.065 196 F HA -0.293 4.232 4.527 -0.003 0.000 0.298 196 F C 2.764 178.259 175.800 -0.508 0.000 1.112 196 F CA 2.445 60.181 58.000 -0.440 0.000 1.212 196 F CB -0.916 37.951 39.000 -0.222 0.000 0.975 196 F HN 0.098 nan 8.300 nan 0.000 0.476 197 H N -0.615 118.309 119.070 -0.243 0.000 2.495 197 H HA 0.036 4.590 4.556 -0.003 0.000 0.287 197 H C 1.110 176.128 175.328 -0.517 0.000 1.033 197 H CA 1.620 57.462 56.048 -0.343 0.000 1.307 197 H CB -0.257 29.446 29.762 -0.098 0.000 1.401 197 H HN 0.469 nan 8.280 nan 0.000 0.555 198 N N -0.591 117.789 118.700 -0.533 0.000 2.193 198 N HA -0.032 4.706 4.740 -0.003 0.000 0.210 198 N C 1.445 176.563 175.510 -0.654 0.000 1.215 198 N CA -0.088 52.602 53.050 -0.599 0.000 0.901 198 N CB 0.131 38.178 38.487 -0.734 0.000 1.060 198 N HN 0.287 nan 8.380 nan 0.000 0.508 199 Y N 1.210 121.012 120.300 -0.830 0.000 2.165 199 Y HA -0.138 4.411 4.550 -0.003 0.000 0.286 199 Y C 1.943 177.525 175.900 -0.530 0.000 1.155 199 Y CA 1.218 58.870 58.100 -0.746 0.000 1.164 199 Y CB -0.547 37.241 38.460 -1.120 0.000 0.978 199 Y HN 0.013 nan 8.280 nan 0.000 0.513 200 Q N 0.995 119.985 119.800 -1.349 0.000 2.020 200 Q HA -0.148 4.190 4.340 -0.003 0.000 0.202 200 Q C 2.738 178.434 176.000 -0.507 0.000 0.982 200 Q CA 1.556 56.806 55.803 -0.923 0.000 0.838 200 Q CB -0.459 27.700 28.738 -0.965 0.000 0.899 200 Q HN 0.677 nan 8.270 nan 0.000 0.423 201 A N 0.941 123.478 122.820 -0.471 0.000 1.902 201 A HA -0.159 4.159 4.320 -0.003 0.000 0.217 201 A C 2.132 179.555 177.584 -0.267 0.000 1.181 201 A CA 1.123 52.970 52.037 -0.316 0.000 0.623 201 A CB -0.733 18.098 19.000 -0.282 0.000 0.818 201 A HN 0.269 nan 8.150 nan 0.000 0.443 202 L N -0.758 120.279 121.223 -0.311 0.000 2.017 202 L HA -0.196 4.142 4.340 -0.003 0.000 0.208 202 L C 2.582 179.322 176.870 -0.217 0.000 1.073 202 L CA 1.258 55.935 54.840 -0.272 0.000 0.745 202 L CB -0.495 41.355 42.059 -0.348 0.000 0.894 202 L HN 0.376 nan 8.230 nan 0.000 0.432 203 L N -0.744 120.354 121.223 -0.208 0.000 2.093 203 L HA -0.152 4.187 4.340 -0.003 0.000 0.208 203 L C 2.815 179.618 176.870 -0.112 0.000 1.085 203 L CA 0.980 55.742 54.840 -0.130 0.000 0.755 203 L CB -0.685 41.319 42.059 -0.091 0.000 0.904 203 L HN 0.230 nan 8.230 nan 0.000 0.435 204 A N 0.995 123.728 122.820 -0.145 0.000 1.972 204 A HA -0.202 4.116 4.320 -0.003 0.000 0.219 204 A C 2.132 179.660 177.584 -0.093 0.000 1.169 204 A CA 1.764 53.730 52.037 -0.119 0.000 0.635 204 A CB -0.394 18.519 19.000 -0.145 0.000 0.810 204 A HN 0.543 nan 8.150 nan 0.000 0.446 205 K N -1.593 118.748 120.400 -0.099 0.000 2.387 205 K HA 0.371 4.689 4.320 -0.003 0.000 0.198 205 K C 0.848 177.417 176.600 -0.051 0.000 1.022 205 K CA 0.642 56.885 56.287 -0.073 0.000 1.128 205 K CB -0.234 32.219 32.500 -0.078 0.000 0.853 205 K HN 0.772 nan 8.250 nan 0.000 0.523 206 G N 0.345 109.116 108.800 -0.048 0.000 2.157 206 G HA2 -0.290 3.668 3.960 -0.003 0.000 0.239 206 G HA3 -0.290 3.668 3.960 -0.003 0.000 0.239 206 G C 0.153 175.051 174.900 -0.002 0.000 0.982 206 G CA 0.332 45.420 45.100 -0.019 0.000 0.650 206 G HN 0.463 nan 8.290 nan 0.000 0.527 207 S N -1.275 114.398 115.700 -0.046 0.000 2.638 207 S HA 0.951 5.419 4.470 -0.003 0.000 0.256 207 S C 0.588 175.076 174.600 -0.186 0.000 1.089 207 S CA 0.847 59.007 58.200 -0.067 0.000 1.020 207 S CB 1.536 64.663 63.200 -0.122 0.000 1.252 207 S HN 1.920 nan 8.310 nan 0.000 0.542 208 G N 0.530 108.966 108.800 -0.606 0.000 2.506 208 G HA2 0.494 4.452 3.960 -0.003 0.000 0.292 208 G HA3 0.494 4.452 3.960 -0.003 0.000 0.292 208 G C -3.385 170.942 174.900 -0.956 0.000 1.425 208 G CA -0.823 43.897 45.100 -0.634 0.000 0.788 208 G HN 0.448 nan 8.290 nan 0.000 0.490 209 P HA 0.359 nan 4.420 nan 0.000 0.279 209 P C -1.467 175.793 177.300 -0.067 0.000 1.318 209 P CA -0.083 62.901 63.100 -0.194 0.000 0.819 209 P CB 0.158 31.987 31.700 0.215 0.000 0.927 210 Y N 3.224 123.405 120.300 -0.198 0.000 2.393 210 Y HA 0.563 5.111 4.550 -0.003 0.000 0.341 210 Y C 0.189 175.759 175.900 -0.550 0.000 0.988 210 Y CA -1.306 56.646 58.100 -0.245 0.000 1.078 210 Y CB 1.168 39.533 38.460 -0.159 0.000 1.203 210 Y HN 0.217 nan 8.280 nan 0.000 0.453 211 F N 1.029 121.046 119.950 0.112 0.000 2.577 211 F HA 0.519 5.044 4.527 -0.003 0.000 0.318 211 F C -1.026 174.745 175.800 -0.049 0.000 1.065 211 F CA -1.435 56.603 58.000 0.062 0.000 0.929 211 F CB 1.712 40.764 39.000 0.086 0.000 1.237 211 F HN 0.317 nan 8.300 nan 0.000 0.468 212 Y N 2.406 122.841 120.300 0.225 0.000 2.352 212 Y HA 0.641 5.189 4.550 -0.003 0.000 0.339 212 Y C -0.763 175.213 175.900 0.127 0.000 0.992 212 Y CA -0.732 57.466 58.100 0.163 0.000 1.100 212 Y CB 1.422 39.987 38.460 0.176 0.000 1.192 212 Y HN 0.270 nan 8.280 nan 0.000 0.458 213 L N 7.525 128.883 121.223 0.224 0.000 2.325 213 L HA 0.549 4.888 4.340 -0.003 0.000 0.281 213 L C -2.590 174.404 176.870 0.206 0.000 1.004 213 L CA -1.958 52.920 54.840 0.064 0.000 0.823 213 L CB 1.686 43.586 42.059 -0.266 0.000 1.236 213 L HN 0.388 nan 8.230 nan 0.000 0.415 214 P HA 0.303 nan 4.420 nan 0.000 0.289 214 P C -0.739 176.714 177.300 0.255 0.000 1.293 214 P CA -0.597 62.657 63.100 0.256 0.000 0.897 214 P CB 1.660 33.514 31.700 0.257 0.000 1.166 215 K N -1.622 118.925 120.400 0.245 0.000 3.130 215 K HA -0.106 4.212 4.320 -0.003 0.000 0.282 215 K C -0.087 176.641 176.600 0.214 0.000 1.145 215 K CA 0.769 57.199 56.287 0.238 0.000 0.831 215 K CB -2.315 30.337 32.500 0.253 0.000 1.226 215 K HN 0.552 nan 8.250 nan 0.000 0.478 216 T N 1.248 115.934 114.554 0.221 0.000 2.934 216 T HA -0.045 4.303 4.350 -0.003 0.000 0.306 216 T C 1.314 176.109 174.700 0.159 0.000 1.042 216 T CA 0.340 62.565 62.100 0.207 0.000 1.145 216 T CB 0.884 69.894 68.868 0.236 0.000 0.982 216 T HN 0.245 nan 8.240 nan 0.000 0.544 217 Q N 0.783 120.652 119.800 0.115 0.000 2.378 217 Q HA 0.169 4.508 4.340 -0.003 0.000 0.229 217 Q C 0.746 176.795 176.000 0.082 0.000 0.882 217 Q CA 0.001 55.851 55.803 0.078 0.000 0.936 217 Q CB 0.656 29.410 28.738 0.026 0.000 1.092 217 Q HN 0.766 nan 8.270 nan 0.000 0.535 218 S N -1.291 114.452 115.700 0.072 0.000 2.579 218 S HA 0.178 4.646 4.470 -0.003 0.000 0.272 218 S C 0.172 174.836 174.600 0.106 0.000 1.141 218 S CA -1.065 57.160 58.200 0.043 0.000 0.843 218 S CB 0.286 63.405 63.200 -0.134 0.000 1.122 218 S HN 0.473 nan 8.310 nan 0.000 0.468 219 W N 1.176 122.556 121.300 0.134 0.000 2.374 219 W HA -0.121 4.538 4.660 -0.002 0.000 0.288 219 W C 0.803 177.403 176.519 0.135 0.000 1.218 219 W CA 1.472 58.906 57.345 0.149 0.000 1.245 219 W CB -1.018 28.533 29.460 0.152 0.000 1.126 219 W HN 0.738 nan 8.180 nan 0.000 0.545 220 Q N 1.253 120.605 119.800 -0.746 0.000 2.170 220 Q HA -0.155 4.183 4.340 -0.003 0.000 0.203 220 Q C 2.108 178.013 176.000 -0.158 0.000 0.976 220 Q CA 2.379 57.776 55.803 -0.678 0.000 0.858 220 Q CB -0.409 27.824 28.738 -0.842 0.000 0.907 220 Q HN 0.468 nan 8.270 nan 0.000 0.433 221 E N 0.106 120.255 120.200 -0.086 0.000 2.072 221 E HA -0.140 4.209 4.350 -0.003 0.000 0.191 221 E C 1.993 178.738 176.600 0.242 0.000 0.985 221 E CA 0.805 57.218 56.400 0.022 0.000 0.801 221 E CB -0.178 29.533 29.700 0.018 0.000 0.750 221 E HN 0.394 nan 8.360 nan 0.000 0.452 222 A N 1.710 124.705 122.820 0.293 0.000 1.908 222 A HA -0.198 4.120 4.320 -0.003 0.000 0.218 222 A C 2.427 180.193 177.584 0.303 0.000 1.181 222 A CA 1.884 54.136 52.037 0.359 0.000 0.627 222 A CB -0.776 18.433 19.000 0.349 0.000 0.818 222 A HN 0.302 nan 8.150 nan 0.000 0.445 223 A N -1.601 121.396 122.820 0.295 0.000 1.908 223 A HA -0.194 4.124 4.320 -0.003 0.000 0.218 223 A C 2.002 179.665 177.584 0.132 0.000 1.181 223 A CA 1.657 53.843 52.037 0.249 0.000 0.627 223 A CB -0.967 18.232 19.000 0.332 0.000 0.818 223 A HN 0.899 nan 8.150 nan 0.000 0.445 224 W N -0.785 120.449 121.300 -0.109 0.000 2.355 224 W HA -0.207 4.452 4.660 -0.002 0.000 0.309 224 W C 1.975 178.203 176.519 -0.486 0.000 1.206 224 W CA 1.829 59.008 57.345 -0.276 0.000 1.284 224 W CB -0.492 28.760 29.460 -0.347 0.000 1.145 224 W HN 0.447 nan 8.180 nan 0.000 0.502 225 W N 0.855 121.979 121.300 -0.293 0.000 2.338 225 W HA -0.286 4.373 4.660 -0.003 0.000 0.304 225 W C 3.171 178.987 176.519 -1.172 0.000 1.212 225 W CA 2.278 59.063 57.345 -0.934 0.000 1.264 225 W CB -0.919 28.157 29.460 -0.640 0.000 1.142 225 W HN 0.009 nan 8.180 nan 0.000 0.512 226 S N 0.030 115.562 115.700 -0.279 0.000 2.382 226 S HA -0.227 4.241 4.470 -0.003 0.000 0.228 226 S C 1.492 175.962 174.600 -0.215 0.000 1.027 226 S CA 1.591 59.728 58.200 -0.106 0.000 0.991 226 S CB -0.543 62.753 63.200 0.161 0.000 0.823 226 S HN 0.406 nan 8.310 nan 0.000 0.469 227 E N 0.674 120.668 120.200 -0.343 0.000 2.072 227 E HA -0.048 4.300 4.350 -0.003 0.000 0.191 227 E C 2.237 178.412 176.600 -0.708 0.000 0.985 227 E CA 1.213 57.413 56.400 -0.333 0.000 0.801 227 E CB -0.352 29.223 29.700 -0.209 0.000 0.750 227 E HN 0.422 nan 8.360 nan 0.000 0.452 228 V N 1.249 120.331 119.914 -1.386 0.000 2.287 228 V HA -0.261 3.857 4.120 -0.003 0.000 0.248 228 V C 2.087 177.742 176.094 -0.732 0.000 1.053 228 V CA 1.706 63.046 62.300 -1.600 0.000 1.027 228 V CB -0.566 30.074 31.823 -1.973 0.000 0.646 228 V HN 0.161 nan 8.190 nan 0.000 0.447 229 F N 0.871 120.398 119.950 -0.706 0.000 2.102 229 F HA -0.144 4.382 4.527 -0.003 0.000 0.298 229 F C 2.751 178.387 175.800 -0.274 0.000 1.105 229 F CA 1.517 59.173 58.000 -0.573 0.000 1.239 229 F CB -1.492 36.917 39.000 -0.985 0.000 0.991 229 F HN 0.071 nan 8.300 nan 0.000 0.474 230 S N -1.082 114.630 115.700 0.019 0.000 2.382 230 S HA -0.228 4.240 4.470 -0.003 0.000 0.228 230 S C 1.917 176.577 174.600 0.101 0.000 1.027 230 S CA 1.009 59.296 58.200 0.144 0.000 0.991 230 S CB -0.754 62.543 63.200 0.161 0.000 0.823 230 S HN 0.442 nan 8.310 nan 0.000 0.469 231 Y N 2.333 122.619 120.300 -0.024 0.000 2.128 231 Y HA -0.206 4.342 4.550 -0.003 0.000 0.284 231 Y C 2.456 178.402 175.900 0.076 0.000 1.154 231 Y CA 1.299 59.420 58.100 0.035 0.000 1.149 231 Y CB -0.705 37.831 38.460 0.126 0.000 0.976 231 Y HN 0.227 nan 8.280 nan 0.000 0.505 232 A N 0.169 123.145 122.820 0.260 0.000 1.877 232 A HA -0.230 4.089 4.320 -0.003 0.000 0.216 232 A C 2.043 179.674 177.584 0.078 0.000 1.186 232 A CA 2.012 54.181 52.037 0.219 0.000 0.620 232 A CB -0.811 18.175 19.000 -0.023 0.000 0.822 232 A HN 0.644 nan 8.150 nan 0.000 0.443 233 E N -0.119 120.116 120.200 0.058 0.000 2.038 233 E HA -0.209 4.139 4.350 -0.003 0.000 0.195 233 E C 1.630 178.260 176.600 0.051 0.000 1.000 233 E CA 1.325 57.800 56.400 0.124 0.000 0.803 233 E CB -0.253 29.541 29.700 0.157 0.000 0.750 233 E HN 0.537 nan 8.360 nan 0.000 0.448 234 D N 0.120 120.498 120.400 -0.036 0.000 2.123 234 D HA -0.173 4.465 4.640 -0.003 0.000 0.196 234 D C 1.951 178.115 176.300 -0.227 0.000 0.992 234 D CA 0.968 54.897 54.000 -0.118 0.000 0.833 234 D CB -0.215 40.492 40.800 -0.156 0.000 0.954 234 D HN -0.035 nan 8.370 nan 0.000 0.455 235 R N 0.194 120.470 120.500 -0.374 0.000 2.105 235 R HA -0.088 4.250 4.340 -0.003 0.000 0.239 235 R C 1.149 177.001 176.300 -0.747 0.000 1.135 235 R CA 1.159 56.886 56.100 -0.622 0.000 0.967 235 R CB -0.614 29.253 30.300 -0.721 0.000 0.861 235 R HN 0.157 nan 8.270 nan 0.000 0.442 236 F N 0.194 120.067 119.950 -0.128 0.000 2.684 236 F HA 0.305 4.831 4.527 -0.003 0.000 0.298 236 F C 0.368 176.135 175.800 -0.056 0.000 1.120 236 F CA -0.307 57.618 58.000 -0.125 0.000 1.332 236 F CB -0.469 38.322 39.000 -0.348 0.000 0.986 236 F HN 0.079 nan 8.300 nan 0.000 0.524 237 N N 1.412 120.130 118.700 0.029 0.000 2.740 237 N HA -0.224 4.514 4.740 -0.003 0.000 0.248 237 N C -0.896 174.657 175.510 0.073 0.000 1.062 237 N CA 0.320 53.391 53.050 0.034 0.000 0.704 237 N CB -1.215 37.291 38.487 0.031 0.000 0.968 237 N HN 0.339 nan 8.380 nan 0.000 0.547 238 L N 0.055 121.335 121.223 0.095 0.000 2.357 238 L HA 0.587 4.926 4.340 -0.003 0.000 0.273 238 L C -1.421 175.503 176.870 0.090 0.000 1.080 238 L CA -1.831 53.076 54.840 0.111 0.000 0.803 238 L CB 0.703 42.857 42.059 0.158 0.000 1.174 238 L HN 0.071 nan 8.230 nan 0.000 0.443 239 P HA 0.083 nan 4.420 nan 0.000 0.272 239 P C -0.765 176.581 177.300 0.076 0.000 1.223 239 P CA -0.650 62.488 63.100 0.063 0.000 0.784 239 P CB 0.596 32.327 31.700 0.051 0.000 0.923 240 R N 1.289 121.821 120.500 0.053 0.000 2.538 240 R HA 0.313 4.652 4.340 -0.003 0.000 0.282 240 R C 1.331 177.628 176.300 -0.006 0.000 1.009 240 R CA 1.629 57.753 56.100 0.041 0.000 1.063 240 R CB -1.335 28.965 30.300 -0.000 0.000 0.945 240 R HN 0.862 nan 8.270 nan 0.000 0.414 241 G N 2.297 111.076 108.800 -0.034 0.000 2.157 241 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.239 241 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.239 241 G C 0.806 175.766 174.900 0.099 0.000 0.982 241 G CA 0.497 45.550 45.100 -0.078 0.000 0.650 241 G HN 0.648 nan 8.290 nan 0.000 0.527 242 T N 0.656 115.308 114.554 0.163 0.000 2.737 242 T HA 0.115 4.464 4.350 -0.003 0.000 0.265 242 T C 1.500 176.342 174.700 0.237 0.000 1.038 242 T CA 1.117 63.327 62.100 0.184 0.000 1.144 242 T CB 0.037 69.017 68.868 0.188 0.000 0.866 242 T HN 0.475 nan 8.240 nan 0.000 0.434 243 I N 2.253 122.981 120.570 0.262 0.000 2.533 243 I HA 0.110 4.278 4.170 -0.003 0.000 0.284 243 I C 0.111 176.307 176.117 0.131 0.000 1.109 243 I CA -0.077 61.332 61.300 0.182 0.000 1.412 243 I CB 0.434 38.372 38.000 -0.103 0.000 1.396 243 I HN -0.097 nan 8.210 nan 0.000 0.543 244 K N 5.909 126.418 120.400 0.183 0.000 2.345 244 K HA 0.759 5.077 4.320 -0.003 0.000 0.255 244 K C -0.879 175.715 176.600 -0.011 0.000 0.934 244 K CA -0.610 55.712 56.287 0.059 0.000 0.801 244 K CB 2.257 34.725 32.500 -0.054 0.000 1.137 244 K HN 0.635 nan 8.250 nan 0.000 0.424 245 A N 1.824 124.618 122.820 -0.044 0.000 2.374 245 A HA 0.739 5.057 4.320 -0.003 0.000 0.317 245 A C -0.645 176.864 177.584 -0.125 0.000 1.094 245 A CA -0.544 51.468 52.037 -0.041 0.000 0.765 245 A CB 1.060 20.112 19.000 0.086 0.000 1.268 245 A HN 0.529 nan 8.150 nan 0.000 0.438 246 T N 1.982 116.362 114.554 -0.290 0.000 2.807 246 T HA 0.564 4.912 4.350 -0.003 0.000 0.279 246 T C -0.755 173.854 174.700 -0.153 0.000 0.993 246 T CA -0.169 61.720 62.100 -0.352 0.000 0.970 246 T CB 0.981 69.363 68.868 -0.809 0.000 0.950 246 T HN 0.579 nan 8.240 nan 0.000 0.441 247 L N 4.098 125.340 121.223 0.033 0.000 2.349 247 L HA 0.582 4.920 4.340 -0.003 0.000 0.278 247 L C -1.186 175.791 176.870 0.178 0.000 0.996 247 L CA -1.039 53.878 54.840 0.128 0.000 0.825 247 L CB 0.864 42.993 42.059 0.118 0.000 1.243 247 L HN 0.561 nan 8.230 nan 0.000 0.412 248 L N 5.859 127.217 121.223 0.225 0.000 2.410 248 L HA 0.207 4.545 4.340 -0.003 0.000 0.273 248 L C -0.042 176.935 176.870 0.178 0.000 1.152 248 L CA 0.134 55.078 54.840 0.173 0.000 0.855 248 L CB 0.610 42.770 42.059 0.167 0.000 1.129 248 L HN 0.470 nan 8.230 nan 0.000 0.463 249 I N 4.356 125.028 120.570 0.170 0.000 2.276 249 I HA 0.100 4.268 4.170 -0.003 0.000 0.290 249 I C 0.770 177.057 176.117 0.284 0.000 1.109 249 I CA 0.302 61.738 61.300 0.227 0.000 1.229 249 I CB 0.069 38.215 38.000 0.244 0.000 1.452 249 I HN 0.815 nan 8.210 nan 0.000 0.497 250 E N 3.082 123.449 120.200 0.278 0.000 3.029 250 E HA 0.150 4.499 4.350 -0.003 0.000 0.196 250 E C -0.174 176.587 176.600 0.268 0.000 0.973 250 E CA -0.431 56.166 56.400 0.328 0.000 1.242 250 E CB 0.515 30.373 29.700 0.263 0.000 1.056 250 E HN 0.458 nan 8.360 nan 0.000 0.469 251 T N -2.211 112.464 114.554 0.203 0.000 2.900 251 T HA 0.343 4.692 4.350 -0.003 0.000 0.295 251 T C 0.561 175.216 174.700 -0.075 0.000 1.044 251 T CA -0.886 61.222 62.100 0.013 0.000 0.995 251 T CB 2.053 70.935 68.868 0.024 0.000 1.072 251 T HN 0.037 nan 8.240 nan 0.000 0.473 252 L N 2.358 123.414 121.223 -0.279 0.000 2.017 252 L HA 0.195 4.533 4.340 -0.003 0.000 0.208 252 L C -0.943 175.946 176.870 0.030 0.000 1.073 252 L CA 1.728 56.419 54.840 -0.248 0.000 0.745 252 L CB -1.376 40.513 42.059 -0.284 0.000 0.894 252 L HN 0.554 nan 8.230 nan 0.000 0.432 253 P HA -0.173 nan 4.420 nan 0.000 0.216 253 P C 1.502 178.921 177.300 0.199 0.000 1.150 253 P CA 1.990 65.175 63.100 0.142 0.000 0.843 253 P CB -0.204 31.520 31.700 0.040 0.000 0.787 254 A N -0.688 122.217 122.820 0.142 0.000 2.019 254 A HA -0.137 4.181 4.320 -0.003 0.000 0.219 254 A C 2.339 180.014 177.584 0.152 0.000 1.164 254 A CA 1.373 53.513 52.037 0.171 0.000 0.644 254 A CB -1.694 17.412 19.000 0.176 0.000 0.805 254 A HN 0.146 nan 8.150 nan 0.000 0.449 255 V N -1.211 118.738 119.914 0.059 0.000 2.720 255 V HA -0.154 3.965 4.120 -0.003 0.000 0.256 255 V C 1.672 177.597 176.094 -0.282 0.000 1.082 255 V CA 1.580 63.826 62.300 -0.089 0.000 1.101 255 V CB -0.763 30.955 31.823 -0.174 0.000 0.693 255 V HN 0.573 nan 8.190 nan 0.000 0.479 256 F N -0.295 119.677 119.950 0.036 0.000 2.797 256 F HA 0.223 4.749 4.527 -0.003 0.000 0.302 256 F C 1.823 177.740 175.800 0.195 0.000 1.130 256 F CA 0.317 58.276 58.000 -0.068 0.000 1.387 256 F CB 0.107 38.951 39.000 -0.260 0.000 1.107 256 F HN 0.238 nan 8.300 nan 0.000 0.577 257 Q N -1.027 118.973 119.800 0.332 0.000 2.055 257 Q HA 0.216 4.554 4.340 -0.003 0.000 0.226 257 Q C 1.487 177.673 176.000 0.310 0.000 0.805 257 Q CA -0.070 55.946 55.803 0.354 0.000 1.072 257 Q CB 0.396 29.363 28.738 0.381 0.000 1.219 257 Q HN 0.413 nan 8.270 nan 0.000 0.451 258 M N 0.315 120.076 119.600 0.268 0.000 2.108 258 M HA -0.188 4.291 4.480 -0.003 0.000 0.261 258 M C 1.347 177.795 176.300 0.246 0.000 1.066 258 M CA 1.634 57.072 55.300 0.230 0.000 1.107 258 M CB -0.153 32.554 32.600 0.179 0.000 1.356 258 M HN 0.194 nan 8.290 nan 0.000 0.406 259 D N 0.288 120.834 120.400 0.243 0.000 2.117 259 D HA -0.124 4.514 4.640 -0.003 0.000 0.198 259 D C 1.742 178.255 176.300 0.356 0.000 0.982 259 D CA 1.256 55.424 54.000 0.280 0.000 0.828 259 D CB 0.072 41.000 40.800 0.213 0.000 0.967 259 D HN 0.268 nan 8.370 nan 0.000 0.464 260 E N -0.246 120.108 120.200 0.258 0.000 2.150 260 E HA -0.059 4.290 4.350 -0.003 0.000 0.193 260 E C 2.207 178.989 176.600 0.303 0.000 0.985 260 E CA 0.417 56.915 56.400 0.163 0.000 0.814 260 E CB -0.014 29.694 29.700 0.013 0.000 0.752 260 E HN 0.382 nan 8.360 nan 0.000 0.466 261 I N 0.235 121.018 120.570 0.356 0.000 2.202 261 I HA -0.266 3.902 4.170 -0.003 0.000 0.242 261 I C 2.032 178.342 176.117 0.322 0.000 1.091 261 I CA 0.925 62.437 61.300 0.353 0.000 1.368 261 I CB -0.160 38.026 38.000 0.310 0.000 1.058 261 I HN 0.105 nan 8.210 nan 0.000 0.410 262 L N -0.246 121.182 121.223 0.341 0.000 2.042 262 L HA -0.305 4.033 4.340 -0.003 0.000 0.210 262 L C 2.739 179.853 176.870 0.407 0.000 1.076 262 L CA 1.521 56.589 54.840 0.381 0.000 0.749 262 L CB -0.888 41.419 42.059 0.414 0.000 0.893 262 L HN 0.416 nan 8.230 nan 0.000 0.432 263 H N -0.049 119.177 119.070 0.259 0.000 2.357 263 H HA -0.109 4.445 4.556 -0.003 0.000 0.301 263 H C 2.139 177.419 175.328 -0.080 0.000 1.082 263 H CA 1.404 57.341 56.048 -0.185 0.000 1.342 263 H CB 0.386 29.896 29.762 -0.420 0.000 1.389 263 H HN 0.337 nan 8.280 nan 0.000 0.511 264 A N 0.792 123.687 122.820 0.125 0.000 1.969 264 A HA -0.096 4.223 4.320 -0.003 0.000 0.218 264 A C 1.954 179.626 177.584 0.147 0.000 1.169 264 A CA 0.975 53.108 52.037 0.160 0.000 0.635 264 A CB -0.262 18.977 19.000 0.397 0.000 0.810 264 A HN 0.350 nan 8.150 nan 0.000 0.445 265 L N 0.315 121.649 121.223 0.186 0.000 2.872 265 L HA 0.213 4.551 4.340 -0.003 0.000 0.245 265 L C 1.970 178.954 176.870 0.190 0.000 1.211 265 L CA 0.296 55.280 54.840 0.240 0.000 1.013 265 L CB -0.499 41.727 42.059 0.278 0.000 1.326 265 L HN 0.540 nan 8.230 nan 0.000 0.525 266 R N -1.979 118.560 120.500 0.066 0.000 2.127 266 R HA -0.129 4.209 4.340 -0.003 0.000 0.238 266 R C 0.907 177.214 176.300 0.011 0.000 1.134 266 R CA 1.648 57.781 56.100 0.055 0.000 0.975 266 R CB -0.502 29.760 30.300 -0.063 0.000 0.865 266 R HN 0.225 nan 8.270 nan 0.000 0.447 267 D N 0.417 120.767 120.400 -0.084 0.000 2.219 267 D HA -0.115 4.524 4.640 -0.003 0.000 0.205 267 D C 1.062 177.146 176.300 -0.360 0.000 0.970 267 D CA 1.376 55.205 54.000 -0.286 0.000 0.851 267 D CB -0.003 40.499 40.800 -0.496 0.000 0.943 267 D HN 0.612 nan 8.370 nan 0.000 0.488 268 H N -1.267 117.868 119.070 0.108 0.000 3.205 268 H HA 0.329 4.883 4.556 -0.003 0.000 0.252 268 H C 0.592 175.958 175.328 0.063 0.000 1.015 268 H CA -0.458 55.646 56.048 0.092 0.000 1.192 268 H CB 1.389 31.265 29.762 0.189 0.000 1.474 268 H HN -0.014 nan 8.280 nan 0.000 0.484 269 I N 2.352 123.039 120.570 0.195 0.000 2.575 269 I HA 0.012 4.180 4.170 -0.003 0.000 0.285 269 I C 0.809 176.966 176.117 0.066 0.000 1.085 269 I CA -0.111 61.271 61.300 0.137 0.000 1.403 269 I CB 0.823 38.929 38.000 0.176 0.000 1.409 269 I HN 0.151 nan 8.210 nan 0.000 0.557 270 V N 3.171 123.086 119.914 0.001 0.000 3.382 270 V HA 0.685 4.804 4.120 -0.003 0.000 0.296 270 V C 0.238 176.340 176.094 0.013 0.000 1.529 270 V CA 0.438 62.713 62.300 -0.043 0.000 1.048 270 V CB -0.186 31.514 31.823 -0.204 0.000 0.878 270 V HN 0.902 nan 8.190 nan 0.000 0.442 271 G N 0.193 109.022 108.800 0.047 0.000 2.387 271 G HA2 0.552 4.510 3.960 -0.003 0.000 0.294 271 G HA3 0.552 4.510 3.960 -0.003 0.000 0.294 271 G C -1.870 173.086 174.900 0.093 0.000 1.509 271 G CA -0.750 44.426 45.100 0.125 0.000 0.806 271 G HN 0.255 nan 8.290 nan 0.000 0.546 272 L N 0.295 121.584 121.223 0.110 0.000 2.319 272 L HA 0.616 4.954 4.340 -0.003 0.000 0.267 272 L C -0.165 176.738 176.870 0.055 0.000 1.011 272 L CA -1.154 53.740 54.840 0.091 0.000 0.818 272 L CB 2.339 44.450 42.059 0.088 0.000 1.316 272 L HN 0.495 nan 8.230 nan 0.000 0.432 273 N N -0.324 118.387 118.700 0.018 0.000 2.269 273 N HA 0.409 5.147 4.740 -0.003 0.000 0.304 273 N C -1.312 174.110 175.510 -0.145 0.000 1.072 273 N CA -0.631 52.344 53.050 -0.125 0.000 0.802 273 N CB 2.405 40.729 38.487 -0.272 0.000 1.348 273 N HN 0.450 nan 8.380 nan 0.000 0.484 274 C N 0.807 119.940 119.300 -0.278 0.000 2.539 274 C HA 0.694 5.153 4.460 -0.003 0.000 0.392 274 C C 1.026 175.858 174.990 -0.262 0.000 1.269 274 C CA -0.069 58.736 59.018 -0.354 0.000 2.250 274 C CB 0.174 27.572 27.740 -0.570 0.000 2.584 274 C HN 0.829 nan 8.230 nan 0.000 0.589 275 G N 2.312 111.074 108.800 -0.063 0.000 2.267 275 G HA2 0.325 4.284 3.960 -0.003 0.000 0.285 275 G HA3 0.325 4.284 3.960 -0.003 0.000 0.285 275 G C -0.017 174.922 174.900 0.065 0.000 1.323 275 G CA -0.461 44.613 45.100 -0.043 0.000 1.306 275 G HN 0.806 nan 8.290 nan 0.000 0.617 276 R N 1.185 121.634 120.500 -0.085 0.000 2.088 276 R HA -0.071 4.268 4.340 -0.003 0.000 0.232 276 R C 1.689 178.038 176.300 0.081 0.000 1.136 276 R CA 1.931 57.945 56.100 -0.144 0.000 0.926 276 R CB -0.112 29.855 30.300 -0.555 0.000 0.837 276 R HN 0.668 nan 8.270 nan 0.000 0.429 277 W N 0.684 122.061 121.300 0.128 0.000 2.378 277 W HA -0.151 4.507 4.660 -0.003 0.000 0.313 277 W C 2.242 178.881 176.519 0.201 0.000 1.197 277 W CA -0.078 57.341 57.345 0.122 0.000 1.304 277 W CB -0.315 29.174 29.460 0.050 0.000 1.148 277 W HN 0.225 nan 8.180 nan 0.000 0.494 278 D N -0.450 120.226 120.400 0.460 0.000 2.149 278 D HA -0.229 4.409 4.640 -0.003 0.000 0.198 278 D C 1.678 178.211 176.300 0.389 0.000 0.990 278 D CA 1.364 55.645 54.000 0.469 0.000 0.839 278 D CB -0.464 40.569 40.800 0.388 0.000 0.948 278 D HN 0.150 nan 8.370 nan 0.000 0.460 279 Y N 1.648 122.056 120.300 0.180 0.000 2.145 279 Y HA -0.171 4.377 4.550 -0.002 0.000 0.286 279 Y C 2.306 178.273 175.900 0.111 0.000 1.145 279 Y CA 1.588 59.717 58.100 0.048 0.000 1.148 279 Y CB -0.309 38.091 38.460 -0.100 0.000 0.981 279 Y HN 0.025 nan 8.280 nan 0.000 0.507 280 I N -3.120 117.619 120.570 0.281 0.000 2.500 280 I HA -0.101 4.067 4.170 -0.003 0.000 0.252 280 I C 2.229 178.513 176.117 0.279 0.000 1.142 280 I CA 0.988 62.439 61.300 0.252 0.000 1.451 280 I CB -0.922 37.262 38.000 0.307 0.000 1.093 280 I HN 0.154 nan 8.210 nan 0.000 0.430 281 F N 2.468 122.492 119.950 0.123 0.000 2.043 281 F HA -0.285 4.240 4.527 -0.003 0.000 0.297 281 F C 2.719 178.498 175.800 -0.035 0.000 1.121 281 F CA 1.855 59.874 58.000 0.032 0.000 1.199 281 F CB -1.104 37.916 39.000 0.032 0.000 0.968 281 F HN 0.209 nan 8.300 nan 0.000 0.478 282 S N -0.890 114.627 115.700 -0.305 0.000 2.370 282 S HA -0.305 4.163 4.470 -0.003 0.000 0.226 282 S C 2.137 176.558 174.600 -0.298 0.000 1.033 282 S CA 1.373 59.296 58.200 -0.463 0.000 1.011 282 S CB -1.156 61.838 63.200 -0.343 0.000 0.852 282 S HN 0.618 nan 8.310 nan 0.000 0.457 283 Y N 1.670 121.773 120.300 -0.328 0.000 2.081 283 Y HA -0.192 4.356 4.550 -0.003 0.000 0.280 283 Y C 1.946 177.759 175.900 -0.145 0.000 1.163 283 Y CA 2.231 60.189 58.100 -0.237 0.000 1.135 283 Y CB -0.373 38.016 38.460 -0.119 0.000 0.970 283 Y HN 0.312 nan 8.280 nan 0.000 0.498 284 I N 0.170 120.838 120.570 0.163 0.000 2.202 284 I HA -0.316 3.853 4.170 -0.003 0.000 0.242 284 I C 2.371 178.442 176.117 -0.078 0.000 1.091 284 I CA 1.609 62.980 61.300 0.118 0.000 1.368 284 I CB -0.460 37.653 38.000 0.188 0.000 1.058 284 I HN 0.193 nan 8.210 nan 0.000 0.410 285 K N 0.303 120.562 120.400 -0.236 0.000 2.032 285 K HA -0.155 4.163 4.320 -0.003 0.000 0.209 285 K C 2.124 178.544 176.600 -0.299 0.000 1.048 285 K CA 2.014 58.080 56.287 -0.368 0.000 0.927 285 K CB -0.412 31.728 32.500 -0.600 0.000 0.712 285 K HN 0.335 nan 8.250 nan 0.000 0.441 286 T N 1.721 116.094 114.554 -0.302 0.000 2.777 286 T HA -0.054 4.295 4.350 -0.003 0.000 0.266 286 T C 1.457 176.022 174.700 -0.225 0.000 1.040 286 T CA 0.950 62.888 62.100 -0.270 0.000 1.141 286 T CB 0.017 68.706 68.868 -0.299 0.000 0.868 286 T HN 0.122 nan 8.240 nan 0.000 0.444 287 L N 1.804 122.861 121.223 -0.276 0.000 2.848 287 L HA 0.266 4.605 4.340 -0.003 0.000 0.240 287 L C 2.008 178.957 176.870 0.132 0.000 1.232 287 L CA -0.184 54.526 54.840 -0.216 0.000 1.031 287 L CB -0.232 41.477 42.059 -0.583 0.000 1.338 287 L HN 0.358 nan 8.230 nan 0.000 0.509 288 K N -0.781 119.679 120.400 0.101 0.000 2.152 288 K HA -0.179 4.139 4.320 -0.003 0.000 0.206 288 K C 0.953 177.774 176.600 0.367 0.000 1.048 288 K CA 1.788 58.191 56.287 0.193 0.000 0.933 288 K CB -0.249 32.213 32.500 -0.063 0.000 0.721 288 K HN 0.344 nan 8.250 nan 0.000 0.447 289 N N -0.649 118.241 118.700 0.316 0.000 2.270 289 N HA 0.062 4.800 4.740 -0.003 0.000 0.198 289 N C -0.973 174.688 175.510 0.252 0.000 1.117 289 N CA -0.266 52.949 53.050 0.275 0.000 0.845 289 N CB 0.264 38.794 38.487 0.071 0.000 0.980 289 N HN 0.146 nan 8.380 nan 0.000 0.486 290 Y N 0.056 120.473 120.300 0.194 0.000 2.434 290 Y HA 0.254 4.803 4.550 -0.002 0.000 0.341 290 Y C -1.685 174.066 175.900 -0.248 0.000 0.965 290 Y CA -2.270 55.834 58.100 0.007 0.000 1.205 290 Y CB 1.534 39.966 38.460 -0.046 0.000 1.121 290 Y HN 0.051 nan 8.280 nan 0.000 0.507 291 P HA -0.134 nan 4.420 nan 0.000 0.222 291 P C 0.415 177.580 177.300 -0.226 0.000 1.147 291 P CA 1.415 64.217 63.100 -0.496 0.000 0.790 291 P CB 0.369 31.977 31.700 -0.153 0.000 0.780 292 D N -1.409 118.953 120.400 -0.062 0.000 2.325 292 D HA 0.062 4.701 4.640 -0.003 0.000 0.225 292 D C 0.905 177.218 176.300 0.020 0.000 1.096 292 D CA 0.330 54.326 54.000 -0.007 0.000 0.844 292 D CB 0.078 40.894 40.800 0.026 0.000 0.925 292 D HN 0.066 nan 8.370 nan 0.000 0.513 293 R N 0.408 120.927 120.500 0.031 0.000 2.700 293 R HA 0.211 4.550 4.340 -0.003 0.000 0.399 293 R C -0.333 176.074 176.300 0.178 0.000 1.115 293 R CA -0.304 55.852 56.100 0.092 0.000 1.058 293 R CB 0.723 31.027 30.300 0.007 0.000 1.389 293 R HN -0.065 nan 8.270 nan 0.000 0.582 294 V N 2.761 122.750 119.914 0.124 0.000 2.455 294 V HA 0.184 4.302 4.120 -0.003 0.000 0.273 294 V C 0.914 177.142 176.094 0.224 0.000 1.045 294 V CA -0.236 62.198 62.300 0.223 0.000 0.976 294 V CB 1.073 33.018 31.823 0.203 0.000 0.993 294 V HN 0.159 nan 8.190 nan 0.000 0.475 295 L N 8.356 129.753 121.223 0.289 0.000 2.395 295 L HA 0.406 4.744 4.340 -0.003 0.000 0.269 295 L C -1.602 175.499 176.870 0.386 0.000 1.133 295 L CA -1.534 53.439 54.840 0.222 0.000 0.812 295 L CB 1.233 43.388 42.059 0.160 0.000 1.125 295 L HN 0.456 nan 8.230 nan 0.000 0.452 296 P HA 0.037 nan 4.420 nan 0.000 0.302 296 P C -0.957 176.631 177.300 0.479 0.000 1.301 296 P CA -0.598 62.701 63.100 0.332 0.000 0.745 296 P CB 0.321 32.125 31.700 0.173 0.000 1.331 297 D N 0.070 120.744 120.400 0.457 0.000 2.662 297 D HA -0.100 4.539 4.640 -0.003 0.000 0.233 297 D C 1.608 178.086 176.300 0.298 0.000 1.129 297 D CA 0.574 54.817 54.000 0.405 0.000 0.851 297 D CB 0.259 41.234 40.800 0.292 0.000 1.152 297 D HN 0.312 nan 8.370 nan 0.000 0.507 298 R N 2.876 123.519 120.500 0.238 0.000 2.159 298 R HA -0.223 4.116 4.340 -0.003 0.000 0.237 298 R C 1.481 178.011 176.300 0.385 0.000 1.131 298 R CA 1.344 57.609 56.100 0.275 0.000 0.982 298 R CB -0.423 29.961 30.300 0.141 0.000 0.868 298 R HN 0.298 nan 8.270 nan 0.000 0.453 299 Q N 0.745 120.718 119.800 0.288 0.000 2.181 299 Q HA -0.015 4.324 4.340 -0.003 0.000 0.205 299 Q C 1.988 178.151 176.000 0.272 0.000 0.980 299 Q CA 2.129 58.119 55.803 0.312 0.000 0.862 299 Q CB -0.186 28.681 28.738 0.214 0.000 0.905 299 Q HN 0.605 nan 8.270 nan 0.000 0.429 300 A N -0.328 122.632 122.820 0.234 0.000 2.238 300 A HA 0.151 4.470 4.320 -0.003 0.000 0.210 300 A C 0.496 178.192 177.584 0.187 0.000 1.179 300 A CA -0.136 52.012 52.037 0.186 0.000 0.827 300 A CB 0.524 19.622 19.000 0.164 0.000 0.856 300 A HN 0.119 nan 8.150 nan 0.000 0.488 301 V N 3.190 123.243 119.914 0.231 0.000 2.223 301 V HA 0.164 4.283 4.120 -0.003 0.000 0.249 301 V C 0.556 176.728 176.094 0.131 0.000 1.233 301 V CA 0.337 62.773 62.300 0.227 0.000 1.131 301 V CB -0.726 31.274 31.823 0.294 0.000 1.298 301 V HN 0.559 nan 8.190 nan 0.000 0.498 302 T N 1.122 115.726 114.554 0.083 0.000 2.927 302 T HA 0.410 4.758 4.350 -0.003 0.000 0.281 302 T C 1.206 175.876 174.700 -0.050 0.000 0.998 302 T CA -0.861 61.239 62.100 0.001 0.000 1.019 302 T CB 1.507 70.393 68.868 0.029 0.000 1.061 302 T HN 0.157 nan 8.240 nan 0.000 0.518 303 M N 1.729 121.270 119.600 -0.098 0.000 2.446 303 M HA -0.058 4.421 4.480 -0.003 0.000 0.263 303 M C 1.648 177.896 176.300 -0.087 0.000 1.066 303 M CA 1.133 56.359 55.300 -0.123 0.000 1.087 303 M CB -1.210 31.307 32.600 -0.138 0.000 1.406 303 M HN 0.854 nan 8.290 nan 0.000 0.459 304 D N -0.392 119.984 120.400 -0.040 0.000 2.355 304 D HA -0.046 4.592 4.640 -0.003 0.000 0.218 304 D C 0.311 176.620 176.300 0.015 0.000 1.004 304 D CA 0.260 54.251 54.000 -0.014 0.000 0.880 304 D CB -0.063 40.738 40.800 0.002 0.000 0.911 304 D HN 0.061 nan 8.370 nan 0.000 0.528 305 K N 1.452 121.870 120.400 0.030 0.000 2.414 305 K HA 0.086 4.405 4.320 -0.003 0.000 0.272 305 K C -1.533 175.144 176.600 0.130 0.000 0.993 305 K CA -1.544 54.811 56.287 0.113 0.000 0.964 305 K CB 0.482 33.115 32.500 0.222 0.000 0.925 305 K HN -0.086 nan 8.250 nan 0.000 0.487 306 P HA -0.196 nan 4.420 nan 0.000 0.216 306 P C 1.292 178.728 177.300 0.227 0.000 1.157 306 P CA 1.560 64.763 63.100 0.172 0.000 0.880 306 P CB -0.123 31.675 31.700 0.164 0.000 0.791 307 F N -1.557 118.434 119.950 0.067 0.000 2.234 307 F HA -0.064 4.461 4.527 -0.003 0.000 0.299 307 F C 1.761 177.644 175.800 0.138 0.000 1.087 307 F CA 0.891 58.951 58.000 0.101 0.000 1.340 307 F CB -1.354 37.704 39.000 0.098 0.000 1.031 307 F HN -0.203 nan 8.300 nan 0.000 0.500 308 L N 0.811 121.760 121.223 -0.457 0.000 2.179 308 L HA -0.112 4.226 4.340 -0.003 0.000 0.208 308 L C 2.615 179.416 176.870 -0.116 0.000 1.096 308 L CA 1.028 55.659 54.840 -0.349 0.000 0.779 308 L CB -0.864 40.919 42.059 -0.461 0.000 0.922 308 L HN 0.383 nan 8.230 nan 0.000 0.443 309 N N 0.886 119.541 118.700 -0.075 0.000 2.188 309 N HA -0.177 4.562 4.740 -0.003 0.000 0.184 309 N C 1.873 177.359 175.510 -0.040 0.000 1.018 309 N CA 1.352 54.366 53.050 -0.059 0.000 0.858 309 N CB 0.219 38.693 38.487 -0.022 0.000 0.989 309 N HN 0.288 nan 8.380 nan 0.000 0.426 310 A N 0.677 123.513 122.820 0.026 0.000 1.877 310 A HA -0.205 4.113 4.320 -0.003 0.000 0.216 310 A C 2.122 179.739 177.584 0.056 0.000 1.186 310 A CA 1.361 53.432 52.037 0.057 0.000 0.620 310 A CB -1.285 17.788 19.000 0.122 0.000 0.822 310 A HN 0.604 nan 8.150 nan 0.000 0.443 311 Y N 1.653 121.888 120.300 -0.109 0.000 2.081 311 Y HA -0.232 4.316 4.550 -0.002 0.000 0.280 311 Y C 2.565 178.348 175.900 -0.196 0.000 1.163 311 Y CA 1.668 59.653 58.100 -0.193 0.000 1.135 311 Y CB -0.958 37.276 38.460 -0.377 0.000 0.970 311 Y HN 0.276 nan 8.280 nan 0.000 0.498 312 S N 0.794 116.241 115.700 -0.423 0.000 2.353 312 S HA -0.228 4.240 4.470 -0.003 0.000 0.222 312 S C 2.006 176.415 174.600 -0.319 0.000 1.035 312 S CA 1.774 59.697 58.200 -0.461 0.000 1.025 312 S CB -0.371 62.646 63.200 -0.305 0.000 0.902 312 S HN 0.502 nan 8.310 nan 0.000 0.440 313 R N 0.231 120.607 120.500 -0.207 0.000 2.096 313 R HA -0.008 4.330 4.340 -0.003 0.000 0.235 313 R C 2.314 178.524 176.300 -0.150 0.000 1.127 313 R CA 0.983 56.977 56.100 -0.176 0.000 0.968 313 R CB -0.493 29.743 30.300 -0.107 0.000 0.861 313 R HN 0.265 nan 8.270 nan 0.000 0.440 314 L N 1.040 122.209 121.223 -0.091 0.000 2.056 314 L HA -0.093 4.245 4.340 -0.003 0.000 0.207 314 L C 2.051 178.875 176.870 -0.077 0.000 1.078 314 L CA 1.384 56.199 54.840 -0.041 0.000 0.749 314 L CB -0.438 41.653 42.059 0.053 0.000 0.901 314 L HN 0.142 nan 8.230 nan 0.000 0.433 315 L N -1.061 120.091 121.223 -0.119 0.000 2.017 315 L HA -0.216 4.122 4.340 -0.003 0.000 0.208 315 L C 2.421 179.162 176.870 -0.216 0.000 1.073 315 L CA 1.662 56.424 54.840 -0.130 0.000 0.745 315 L CB -0.217 41.734 42.059 -0.181 0.000 0.894 315 L HN 0.263 nan 8.230 nan 0.000 0.432 316 I N -0.094 120.275 120.570 -0.335 0.000 2.127 316 I HA -0.361 3.808 4.170 -0.003 0.000 0.241 316 I C 2.623 178.458 176.117 -0.470 0.000 1.075 316 I CA 1.736 62.722 61.300 -0.523 0.000 1.334 316 I CB -0.381 37.279 38.000 -0.567 0.000 1.040 316 I HN 0.272 nan 8.210 nan 0.000 0.405 317 K N 0.451 120.690 120.400 -0.270 0.000 2.032 317 K HA -0.193 4.126 4.320 -0.003 0.000 0.209 317 K C 2.077 178.596 176.600 -0.136 0.000 1.048 317 K CA 2.138 58.325 56.287 -0.167 0.000 0.927 317 K CB -0.113 32.318 32.500 -0.115 0.000 0.712 317 K HN 0.261 nan 8.250 nan 0.000 0.441 318 T N 0.398 114.880 114.554 -0.121 0.000 2.674 318 T HA -0.169 4.179 4.350 -0.003 0.000 0.265 318 T C 2.094 176.745 174.700 -0.081 0.000 1.039 318 T CA 1.413 63.464 62.100 -0.082 0.000 1.150 318 T CB -0.540 68.316 68.868 -0.020 0.000 0.864 318 T HN 0.352 nan 8.240 nan 0.000 0.427 319 C N 1.056 120.301 119.300 -0.091 0.000 2.413 319 C HA -0.108 4.350 4.460 -0.003 0.000 0.276 319 C C 2.565 177.584 174.990 0.048 0.000 1.236 319 C CA 0.630 59.632 59.018 -0.027 0.000 1.735 319 C CB -1.355 26.353 27.740 -0.054 0.000 2.031 319 C HN 0.686 nan 8.230 nan 0.000 0.474 320 H N -0.085 118.934 119.070 -0.085 0.000 2.423 320 H HA -0.128 4.426 4.556 -0.003 0.000 0.297 320 H C 2.359 177.618 175.328 -0.114 0.000 1.075 320 H CA 1.031 57.020 56.048 -0.097 0.000 1.342 320 H CB -0.039 29.656 29.762 -0.112 0.000 1.395 320 H HN 0.479 nan 8.280 nan 0.000 0.530 321 K N 0.969 121.351 120.400 -0.030 0.000 2.103 321 K HA -0.140 4.179 4.320 -0.003 0.000 0.207 321 K C 1.311 177.780 176.600 -0.218 0.000 1.048 321 K CA 1.101 57.308 56.287 -0.134 0.000 0.930 321 K CB 0.273 32.662 32.500 -0.186 0.000 0.716 321 K HN 0.135 nan 8.250 nan 0.000 0.444 322 R N -0.951 119.423 120.500 -0.210 0.000 2.362 322 R HA 0.120 4.458 4.340 -0.003 0.000 0.227 322 R C 0.832 177.098 176.300 -0.058 0.000 0.905 322 R CA 0.669 56.612 56.100 -0.263 0.000 1.067 322 R CB 0.364 30.485 30.300 -0.299 0.000 1.078 322 R HN 0.449 nan 8.270 nan 0.000 0.516 323 G N 0.817 109.612 108.800 -0.009 0.000 2.160 323 G HA2 -0.293 3.666 3.960 -0.003 0.000 0.251 323 G HA3 -0.293 3.666 3.960 -0.003 0.000 0.251 323 G C 0.167 175.143 174.900 0.126 0.000 1.008 323 G CA 0.434 45.560 45.100 0.044 0.000 0.724 323 G HN 0.586 nan 8.290 nan 0.000 0.514 324 A N -0.646 122.270 122.820 0.160 0.000 2.306 324 A HA 0.840 5.158 4.320 -0.003 0.000 0.330 324 A C 0.096 177.889 177.584 0.348 0.000 1.146 324 A CA -0.741 51.440 52.037 0.240 0.000 0.827 324 A CB 0.777 19.881 19.000 0.175 0.000 1.178 324 A HN 0.549 nan 8.150 nan 0.000 0.490 325 F N 0.454 120.456 119.950 0.087 0.000 2.545 325 F HA 0.372 4.897 4.527 -0.003 0.000 0.348 325 F C 1.047 176.904 175.800 0.095 0.000 1.163 325 F CA 0.640 58.709 58.000 0.115 0.000 1.331 325 F CB 0.889 39.924 39.000 0.058 0.000 1.138 325 F HN 0.593 nan 8.300 nan 0.000 0.602 326 A N 5.542 128.470 122.820 0.181 0.000 2.483 326 A HA 0.612 4.930 4.320 -0.003 0.000 0.308 326 A C -0.632 177.096 177.584 0.239 0.000 1.291 326 A CA -0.784 51.306 52.037 0.088 0.000 0.774 326 A CB 0.104 18.979 19.000 -0.209 0.000 1.134 326 A HN 0.527 nan 8.150 nan 0.000 0.471 327 M N 2.151 121.824 119.600 0.123 0.000 2.233 327 M HA 0.375 4.853 4.480 -0.003 0.000 0.355 327 M C 0.959 177.006 176.300 -0.422 0.000 1.191 327 M CA -0.174 55.096 55.300 -0.050 0.000 1.101 327 M CB 0.938 33.483 32.600 -0.090 0.000 1.592 327 M HN 0.715 nan 8.290 nan 0.000 0.461 328 G N 1.299 109.661 108.800 -0.731 0.000 2.508 328 G HA2 0.616 4.574 3.960 -0.003 0.000 0.278 328 G HA3 0.616 4.574 3.960 -0.003 0.000 0.278 328 G C 0.179 174.721 174.900 -0.596 0.000 1.389 328 G CA -0.291 44.172 45.100 -1.062 0.000 1.050 328 G HN 0.795 nan 8.290 nan 0.000 0.522 329 G N -1.669 106.883 108.800 -0.413 0.000 2.702 329 G HA2 0.475 4.434 3.960 -0.003 0.000 0.254 329 G HA3 0.475 4.434 3.960 -0.003 0.000 0.254 329 G C -0.540 174.310 174.900 -0.083 0.000 1.380 329 G CA -0.660 44.263 45.100 -0.295 0.000 1.042 329 G HN 0.622 nan 8.290 nan 0.000 0.557 330 M N 0.684 120.276 119.600 -0.013 0.000 2.238 330 M HA 0.696 5.175 4.480 -0.003 0.000 0.350 330 M C -0.201 176.116 176.300 0.028 0.000 1.138 330 M CA -1.074 54.300 55.300 0.124 0.000 1.040 330 M CB 1.353 34.063 32.600 0.185 0.000 1.639 330 M HN 0.550 nan 8.290 nan 0.000 0.451 331 A N 4.620 127.483 122.820 0.073 0.000 2.394 331 A HA 0.748 5.066 4.320 -0.003 0.000 0.333 331 A C 0.344 177.912 177.584 -0.026 0.000 1.397 331 A CA -0.251 51.806 52.037 0.033 0.000 0.884 331 A CB -0.195 18.946 19.000 0.235 0.000 1.147 331 A HN 1.122 nan 8.150 nan 0.000 0.505 332 A N 2.510 125.179 122.820 -0.251 0.000 2.379 332 A HA 0.522 4.840 4.320 -0.003 0.000 0.236 332 A C 0.045 177.556 177.584 -0.121 0.000 1.272 332 A CA -0.297 51.664 52.037 -0.127 0.000 0.886 332 A CB -0.511 18.452 19.000 -0.061 0.000 0.962 332 A HN 0.627 nan 8.150 nan 0.000 0.504 333 F N -0.074 119.938 119.950 0.105 0.000 2.563 333 F HA 0.276 4.801 4.527 -0.003 0.000 0.363 333 F C 0.500 176.315 175.800 0.025 0.000 1.123 333 F CA 0.177 58.227 58.000 0.084 0.000 1.307 333 F CB 0.282 39.319 39.000 0.061 0.000 1.115 333 F HN 0.011 nan 8.300 nan 0.000 0.592 334 I N 4.751 125.429 120.570 0.181 0.000 2.328 334 I HA 0.281 4.449 4.170 -0.003 0.000 0.287 334 I C -2.158 173.919 176.117 -0.067 0.000 1.012 334 I CA -2.118 59.129 61.300 -0.087 0.000 1.195 334 I CB 1.012 39.002 38.000 -0.016 0.000 1.350 334 I HN 0.340 nan 8.210 nan 0.000 0.464 335 P HA 0.019 nan 4.420 nan 0.000 0.265 335 P C -0.317 176.979 177.300 -0.007 0.000 1.187 335 P CA 0.073 63.139 63.100 -0.058 0.000 0.766 335 P CB 0.577 32.222 31.700 -0.091 0.000 0.820 336 S N 0.751 116.499 115.700 0.079 0.000 2.801 336 S HA 0.670 5.139 4.470 -0.003 0.000 0.312 336 S C 1.241 175.873 174.600 0.053 0.000 1.112 336 S CA -0.118 58.115 58.200 0.055 0.000 0.943 336 S CB 0.807 64.025 63.200 0.032 0.000 1.269 336 S HN 0.283 nan 8.310 nan 0.000 0.558 337 K N -0.538 119.885 120.400 0.038 0.000 2.366 337 K HA 0.137 4.455 4.320 -0.003 0.000 0.198 337 K C 0.530 177.155 176.600 0.041 0.000 1.044 337 K CA 1.148 57.457 56.287 0.037 0.000 0.973 337 K CB -0.942 nan 32.500 nan 0.000 0.767 337 K HN 0.716 nan 8.250 nan 0.000 0.475 338 D N 1.002 121.432 120.400 0.050 0.000 2.383 338 D HA 0.233 4.872 4.640 -0.003 0.000 0.245 338 D C 1.353 177.705 176.300 0.087 0.000 1.263 338 D CA 0.671 54.710 54.000 0.065 0.000 0.936 338 D CB 0.734 41.573 40.800 0.065 0.000 1.053 338 D HN 0.477 nan 8.370 nan 0.000 0.507 339 E N 2.913 123.145 120.200 0.054 0.000 2.153 339 E HA -0.220 4.128 4.350 -0.003 0.000 0.194 339 E C 1.793 178.412 176.600 0.031 0.000 0.988 339 E CA 1.924 58.347 56.400 0.038 0.000 0.811 339 E CB -0.929 28.785 29.700 0.024 0.000 0.746 339 E HN 0.720 nan 8.360 nan 0.000 0.466 340 E N 0.038 120.264 120.200 0.043 0.000 2.047 340 E HA -0.186 4.162 4.350 -0.003 0.000 0.191 340 E C 1.966 178.587 176.600 0.036 0.000 0.987 340 E CA 1.509 57.928 56.400 0.032 0.000 0.799 340 E CB -1.039 28.683 29.700 0.038 0.000 0.752 340 E HN 0.918 nan 8.360 nan 0.000 0.449 341 H N 1.483 120.546 119.070 -0.012 0.000 2.353 341 H HA -0.130 4.424 4.556 -0.003 0.000 0.298 341 H C 2.075 177.377 175.328 -0.043 0.000 1.103 341 H CA 2.271 58.308 56.048 -0.019 0.000 1.293 341 H CB -0.035 29.727 29.762 -0.000 0.000 1.372 341 H HN 0.352 nan 8.280 nan 0.000 0.501 342 N N 0.339 119.012 118.700 -0.044 0.000 2.104 342 N HA -0.155 4.583 4.740 -0.003 0.000 0.190 342 N C 1.539 176.959 175.510 -0.150 0.000 1.024 342 N CA 1.532 54.517 53.050 -0.107 0.000 0.853 342 N CB -0.513 37.969 38.487 -0.008 0.000 1.008 342 N HN 0.605 nan 8.380 nan 0.000 0.424 343 N N 0.483 119.124 118.700 -0.100 0.000 2.084 343 N HA -0.125 4.613 4.740 -0.003 0.000 0.190 343 N C 1.589 177.016 175.510 -0.138 0.000 1.030 343 N CA 0.812 53.807 53.050 -0.092 0.000 0.849 343 N CB -0.001 38.455 38.487 -0.052 0.000 1.012 343 N HN 0.225 nan 8.380 nan 0.000 0.423 344 Q N 0.599 120.296 119.800 -0.172 0.000 2.084 344 Q HA -0.066 4.272 4.340 -0.003 0.000 0.202 344 Q C 2.369 178.185 176.000 -0.306 0.000 0.978 344 Q CA 0.869 56.553 55.803 -0.197 0.000 0.844 344 Q CB -0.563 28.075 28.738 -0.167 0.000 0.898 344 Q HN 0.297 nan 8.270 nan 0.000 0.426 345 V N 0.967 120.605 119.914 -0.461 0.000 2.295 345 V HA -0.241 3.877 4.120 -0.003 0.000 0.246 345 V C 2.296 178.113 176.094 -0.461 0.000 1.049 345 V CA 1.314 63.226 62.300 -0.646 0.000 1.024 345 V CB -0.515 30.881 31.823 -0.713 0.000 0.648 345 V HN 0.201 nan 8.190 nan 0.000 0.447 346 L N 0.463 121.524 121.223 -0.271 0.000 2.083 346 L HA -0.114 4.224 4.340 -0.003 0.000 0.209 346 L C 2.199 178.998 176.870 -0.119 0.000 1.083 346 L CA 1.632 56.381 54.840 -0.151 0.000 0.752 346 L CB -1.338 40.668 42.059 -0.087 0.000 0.899 346 L HN 0.357 nan 8.230 nan 0.000 0.433 347 N N -0.345 118.278 118.700 -0.128 0.000 2.166 347 N HA -0.199 4.539 4.740 -0.003 0.000 0.186 347 N C 1.868 177.328 175.510 -0.084 0.000 1.019 347 N CA 0.919 53.916 53.050 -0.088 0.000 0.856 347 N CB -0.161 38.278 38.487 -0.080 0.000 0.993 347 N HN 0.200 nan 8.380 nan 0.000 0.426 348 K N 1.277 121.594 120.400 -0.138 0.000 2.025 348 K HA 0.032 4.350 4.320 -0.003 0.000 0.207 348 K C 1.815 178.396 176.600 -0.030 0.000 1.049 348 K CA 0.847 57.075 56.287 -0.099 0.000 0.933 348 K CB -0.695 31.696 32.500 -0.181 0.000 0.714 348 K HN -0.078 nan 8.250 nan 0.000 0.438 349 V N 1.577 121.453 119.914 -0.062 0.000 2.282 349 V HA -0.309 3.809 4.120 -0.003 0.000 0.249 349 V C 2.249 178.380 176.094 0.061 0.000 1.057 349 V CA 2.292 64.630 62.300 0.064 0.000 1.032 349 V CB -0.467 31.396 31.823 0.066 0.000 0.645 349 V HN 0.378 nan 8.190 nan 0.000 0.447 350 K N 0.067 120.479 120.400 0.020 0.000 2.032 350 K HA -0.188 4.130 4.320 -0.003 0.000 0.209 350 K C 2.318 178.926 176.600 0.014 0.000 1.048 350 K CA 1.624 57.922 56.287 0.020 0.000 0.927 350 K CB -0.490 32.009 32.500 -0.002 0.000 0.712 350 K HN 0.494 nan 8.250 nan 0.000 0.441 351 A N 1.891 124.715 122.820 0.005 0.000 1.877 351 A HA -0.217 4.102 4.320 -0.003 0.000 0.216 351 A C 1.670 179.264 177.584 0.016 0.000 1.186 351 A CA 2.034 54.073 52.037 0.004 0.000 0.620 351 A CB -0.472 18.528 19.000 0.001 0.000 0.822 351 A HN 0.189 nan 8.150 nan 0.000 0.443 352 D N -0.166 120.259 120.400 0.041 0.000 2.097 352 D HA -0.092 4.546 4.640 -0.003 0.000 0.197 352 D C 1.913 178.249 176.300 0.061 0.000 0.984 352 D CA 1.115 55.146 54.000 0.052 0.000 0.826 352 D CB -0.200 40.650 40.800 0.084 0.000 0.973 352 D HN 0.198 nan 8.370 nan 0.000 0.460 353 K N 0.706 121.162 120.400 0.095 0.000 2.097 353 K HA 0.021 4.339 4.320 -0.003 0.000 0.206 353 K C 2.236 178.836 176.600 -0.001 0.000 1.049 353 K CA 0.457 56.832 56.287 0.147 0.000 0.933 353 K CB -0.660 31.987 32.500 0.245 0.000 0.717 353 K HN -0.003 nan 8.250 nan 0.000 0.442 354 S N 1.645 117.322 115.700 -0.039 0.000 2.368 354 S HA -0.065 4.403 4.470 -0.003 0.000 0.225 354 S C 2.084 176.630 174.600 -0.091 0.000 1.030 354 S CA 0.913 59.051 58.200 -0.103 0.000 0.999 354 S CB -0.270 62.890 63.200 -0.066 0.000 0.844 354 S HN 0.182 nan 8.310 nan 0.000 0.459 355 L N 1.266 122.466 121.223 -0.039 0.000 2.012 355 L HA -0.192 4.146 4.340 -0.003 0.000 0.210 355 L C 2.630 179.493 176.870 -0.011 0.000 1.073 355 L CA 1.469 56.292 54.840 -0.027 0.000 0.748 355 L CB -0.559 41.494 42.059 -0.009 0.000 0.891 355 L HN 0.369 nan 8.230 nan 0.000 0.431 356 E N -0.188 120.035 120.200 0.040 0.000 2.031 356 E HA -0.231 4.118 4.350 -0.003 0.000 0.193 356 E C 2.291 178.948 176.600 0.095 0.000 0.994 356 E CA 1.161 57.670 56.400 0.183 0.000 0.800 356 E CB -0.227 29.615 29.700 0.236 0.000 0.752 356 E HN 0.508 nan 8.360 nan 0.000 0.447 357 A N 1.950 124.668 122.820 -0.171 0.000 1.908 357 A HA -0.231 4.087 4.320 -0.003 0.000 0.218 357 A C 1.870 179.333 177.584 -0.200 0.000 1.181 357 A CA 1.665 53.455 52.037 -0.411 0.000 0.627 357 A CB -0.557 17.890 19.000 -0.922 0.000 0.818 357 A HN 0.140 nan 8.150 nan 0.000 0.445 358 N N 0.216 118.822 118.700 -0.157 0.000 2.289 358 N HA -0.108 4.630 4.740 -0.003 0.000 0.184 358 N C 1.296 176.749 175.510 -0.094 0.000 1.016 358 N CA 1.361 54.344 53.050 -0.111 0.000 0.872 358 N CB -0.705 37.728 38.487 -0.090 0.000 0.973 358 N HN 0.702 nan 8.380 nan 0.000 0.433 359 N N -0.576 118.066 118.700 -0.096 0.000 2.457 359 N HA 0.024 4.762 4.740 -0.003 0.000 0.180 359 N C 0.841 176.245 175.510 -0.176 0.000 1.050 359 N CA 0.617 53.585 53.050 -0.137 0.000 0.906 359 N CB 0.311 38.697 38.487 -0.168 0.000 0.968 359 N HN 0.289 nan 8.380 nan 0.000 0.445 360 G N -0.174 108.552 108.800 -0.123 0.000 2.192 360 G HA2 -0.190 3.769 3.960 -0.003 0.000 0.193 360 G HA3 -0.190 3.769 3.960 -0.003 0.000 0.193 360 G C -0.366 174.533 174.900 -0.003 0.000 0.999 360 G CA -0.576 44.488 45.100 -0.060 0.000 0.659 360 G HN 0.343 nan 8.290 nan 0.000 0.503 361 H N 1.280 120.372 119.070 0.036 0.000 2.928 361 H HA 0.126 4.680 4.556 -0.003 0.000 0.338 361 H C 0.945 176.397 175.328 0.207 0.000 1.047 361 H CA 0.742 56.841 56.048 0.086 0.000 1.435 361 H CB 0.858 30.694 29.762 0.123 0.000 1.428 361 H HN 0.259 nan 8.280 nan 0.000 0.590 362 D N 1.721 122.261 120.400 0.233 0.000 2.317 362 D HA 0.060 4.698 4.640 -0.003 0.000 0.211 362 D C 1.199 177.571 176.300 0.119 0.000 0.966 362 D CA 0.658 54.688 54.000 0.050 0.000 0.876 362 D CB 0.898 41.411 40.800 -0.477 0.000 0.927 362 D HN 0.683 nan 8.370 nan 0.000 0.519 363 G N -1.108 107.724 108.800 0.054 0.000 2.548 363 G HA2 0.427 4.385 3.960 -0.003 0.000 0.301 363 G HA3 0.427 4.385 3.960 -0.003 0.000 0.301 363 G C -1.399 173.280 174.900 -0.369 0.000 1.349 363 G CA -0.245 44.643 45.100 -0.353 0.000 0.792 363 G HN -0.035 nan 8.290 nan 0.000 0.481 364 T N -1.603 112.726 114.554 -0.374 0.000 2.739 364 T HA 0.580 4.928 4.350 -0.003 0.000 0.303 364 T C -2.086 172.701 174.700 0.145 0.000 1.389 364 T CA -0.415 61.580 62.100 -0.175 0.000 1.001 364 T CB 1.284 70.059 68.868 -0.156 0.000 1.436 364 T HN 0.486 nan 8.240 nan 0.000 0.500 365 W N 2.629 123.863 121.300 -0.109 0.000 2.666 365 W HA 0.773 5.431 4.660 -0.003 0.000 0.334 365 W C -0.280 176.223 176.519 -0.026 0.000 1.051 365 W CA -1.456 55.848 57.345 -0.068 0.000 1.224 365 W CB 0.947 30.358 29.460 -0.082 0.000 1.405 365 W HN 0.699 nan 8.180 nan 0.000 0.513 366 I N 0.005 120.639 120.570 0.107 0.000 3.042 366 I HA 0.834 5.002 4.170 -0.003 0.000 0.310 366 I C 0.216 176.326 176.117 -0.011 0.000 1.117 366 I CA -1.123 60.222 61.300 0.074 0.000 1.003 366 I CB 2.181 40.234 38.000 0.089 0.000 1.228 366 I HN 0.395 nan 8.210 nan 0.000 0.443 367 A N 1.388 124.230 122.820 0.038 0.000 2.288 367 A HA 0.260 4.578 4.320 -0.003 0.000 0.216 367 A C 0.407 178.024 177.584 0.056 0.000 1.199 367 A CA 0.379 52.424 52.037 0.014 0.000 0.891 367 A CB -0.038 18.985 19.000 0.038 0.000 0.923 367 A HN 0.805 nan 8.150 nan 0.000 0.500 368 H N -0.591 118.479 119.070 -0.000 0.000 2.667 368 H HA 0.334 4.888 4.556 -0.003 0.000 0.353 368 H C -2.601 172.728 175.328 0.001 0.000 1.072 368 H CA -1.504 54.546 56.048 0.003 0.000 1.214 368 H CB 2.469 32.259 29.762 0.046 0.000 1.600 368 H HN -0.081 nan 8.280 nan 0.000 0.527 369 P HA -0.042 nan 4.420 nan 0.000 0.225 369 P C 1.339 178.711 177.300 0.119 0.000 1.148 369 P CA 1.244 64.312 63.100 -0.054 0.000 0.779 369 P CB 0.060 31.667 31.700 -0.156 0.000 0.780 370 G N -0.877 108.163 108.800 0.399 0.000 2.559 370 G HA2 -0.149 3.810 3.960 -0.003 0.000 0.216 370 G HA3 -0.149 3.810 3.960 -0.003 0.000 0.216 370 G C 1.069 176.077 174.900 0.180 0.000 1.126 370 G CA 0.337 45.621 45.100 0.307 0.000 0.778 370 G HN 0.195 nan 8.290 nan 0.000 0.543 371 L N 0.402 121.738 121.223 0.187 0.000 2.585 371 L HA 0.440 4.778 4.340 -0.003 0.000 0.226 371 L C 2.751 179.687 176.870 0.109 0.000 1.113 371 L CA 0.471 55.394 54.840 0.138 0.000 0.876 371 L CB -0.067 42.094 42.059 0.172 0.000 1.072 371 L HN 0.186 nan 8.230 nan 0.000 0.468 372 A N -0.174 122.701 122.820 0.092 0.000 1.865 372 A HA -0.226 4.093 4.320 -0.003 0.000 0.217 372 A C 1.994 179.619 177.584 0.068 0.000 1.191 372 A CA 2.133 54.210 52.037 0.067 0.000 0.623 372 A CB -0.520 18.504 19.000 0.041 0.000 0.826 372 A HN 0.360 nan 8.150 nan 0.000 0.444 373 D N -0.818 119.620 120.400 0.063 0.000 2.144 373 D HA -0.082 4.556 4.640 -0.003 0.000 0.199 373 D C 2.032 178.371 176.300 0.066 0.000 0.984 373 D CA 1.760 55.795 54.000 0.058 0.000 0.834 373 D CB -0.626 40.203 40.800 0.047 0.000 0.955 373 D HN 0.426 nan 8.370 nan 0.000 0.465 374 T N 0.636 115.231 114.554 0.069 0.000 2.701 374 T HA -0.082 4.266 4.350 -0.003 0.000 0.263 374 T C 2.038 176.799 174.700 0.101 0.000 1.040 374 T CA 1.526 63.669 62.100 0.071 0.000 1.147 374 T CB -0.275 68.629 68.868 0.058 0.000 0.865 374 T HN 0.183 nan 8.240 nan 0.000 0.426 375 A N 1.878 124.770 122.820 0.121 0.000 1.902 375 A HA -0.073 4.245 4.320 -0.003 0.000 0.217 375 A C 2.357 180.063 177.584 0.203 0.000 1.181 375 A CA 1.403 53.541 52.037 0.169 0.000 0.623 375 A CB -0.627 18.458 19.000 0.142 0.000 0.818 375 A HN 0.318 nan 8.150 nan 0.000 0.443 376 M N -0.420 119.262 119.600 0.138 0.000 2.108 376 M HA -0.176 4.303 4.480 -0.003 0.000 0.261 376 M C 2.535 178.927 176.300 0.155 0.000 1.066 376 M CA 1.696 57.078 55.300 0.137 0.000 1.107 376 M CB -1.376 31.277 32.600 0.088 0.000 1.356 376 M HN 0.512 nan 8.290 nan 0.000 0.406 377 A N -0.106 122.785 122.820 0.117 0.000 1.902 377 A HA -0.085 4.233 4.320 -0.003 0.000 0.217 377 A C 2.407 180.045 177.584 0.090 0.000 1.181 377 A CA 1.704 53.794 52.037 0.089 0.000 0.623 377 A CB -0.972 18.065 19.000 0.061 0.000 0.818 377 A HN 0.298 nan 8.150 nan 0.000 0.443 378 V N -1.234 118.747 119.914 0.111 0.000 2.255 378 V HA -0.275 3.843 4.120 -0.003 0.000 0.247 378 V C 2.327 178.429 176.094 0.014 0.000 1.051 378 V CA 2.312 64.646 62.300 0.057 0.000 1.018 378 V CB -1.001 30.866 31.823 0.074 0.000 0.641 378 V HN 0.556 nan 8.190 nan 0.000 0.445 379 F N 0.764 120.735 119.950 0.034 0.000 2.146 379 F HA -0.116 4.410 4.527 -0.003 0.000 0.298 379 F C 2.407 178.224 175.800 0.028 0.000 1.096 379 F CA 1.587 59.608 58.000 0.035 0.000 1.275 379 F CB -0.718 38.312 39.000 0.050 0.000 1.008 379 F HN 0.179 nan 8.300 nan 0.000 0.480 380 N N 0.511 119.325 118.700 0.190 0.000 2.061 380 N HA -0.194 4.544 4.740 -0.003 0.000 0.193 380 N C 1.467 177.009 175.510 0.054 0.000 1.030 380 N CA 1.766 54.881 53.050 0.107 0.000 0.856 380 N CB -0.702 37.837 38.487 0.087 0.000 1.023 380 N HN 0.236 nan 8.380 nan 0.000 0.424 381 D N 0.515 120.933 120.400 0.031 0.000 2.097 381 D HA -0.039 4.600 4.640 -0.003 0.000 0.195 381 D C 2.119 178.403 176.300 -0.027 0.000 0.989 381 D CA 0.656 54.656 54.000 -0.001 0.000 0.827 381 D CB -0.235 40.558 40.800 -0.011 0.000 0.966 381 D HN 0.311 nan 8.370 nan 0.000 0.456 382 I N 0.138 120.670 120.570 -0.063 0.000 2.406 382 I HA -0.130 4.038 4.170 -0.003 0.000 0.249 382 I C 2.240 178.321 176.117 -0.061 0.000 1.122 382 I CA 0.384 61.626 61.300 -0.097 0.000 1.431 382 I CB 0.013 37.894 38.000 -0.199 0.000 1.087 382 I HN -0.054 nan 8.210 nan 0.000 0.424 383 L N 0.298 121.509 121.223 -0.021 0.000 2.156 383 L HA -0.008 4.330 4.340 -0.003 0.000 0.208 383 L C 1.829 178.704 176.870 0.007 0.000 1.095 383 L CA 0.934 55.782 54.840 0.014 0.000 0.770 383 L CB -0.911 41.195 42.059 0.078 0.000 0.914 383 L HN 0.512 nan 8.230 nan 0.000 0.439 384 G N -0.301 108.504 108.800 0.008 0.000 2.574 384 G HA2 -0.395 3.564 3.960 -0.003 0.000 0.301 384 G HA3 -0.395 3.564 3.960 -0.003 0.000 0.301 384 G C 0.834 175.744 174.900 0.017 0.000 1.166 384 G CA 0.432 45.536 45.100 0.007 0.000 0.971 384 G HN 0.239 nan 8.290 nan 0.000 0.542 385 S N 1.412 117.119 115.700 0.011 0.000 2.556 385 S HA 0.242 4.710 4.470 -0.003 0.000 0.216 385 S C 1.173 175.784 174.600 0.018 0.000 0.970 385 S CA 0.216 58.426 58.200 0.016 0.000 0.912 385 S CB 0.103 63.309 63.200 0.010 0.000 0.790 385 S HN 0.564 nan 8.310 nan 0.000 0.504 386 R N 1.633 122.141 120.500 0.013 0.000 2.643 386 R HA 0.180 4.518 4.340 -0.003 0.000 0.270 386 R C 0.943 177.263 176.300 0.033 0.000 1.061 386 R CA 0.189 56.295 56.100 0.011 0.000 1.107 386 R CB 0.461 30.756 30.300 -0.007 0.000 0.999 386 R HN 0.169 nan 8.270 nan 0.000 0.460 387 K N 1.164 121.586 120.400 0.037 0.000 2.186 387 K HA -0.065 4.253 4.320 -0.003 0.000 0.202 387 K C 0.179 176.826 176.600 0.078 0.000 1.052 387 K CA 1.048 57.377 56.287 0.071 0.000 0.965 387 K CB 0.026 32.576 32.500 0.084 0.000 0.746 387 K HN 0.651 nan 8.250 nan 0.000 0.457 388 N N -1.871 116.831 118.700 0.004 0.000 3.308 388 N HA 0.020 4.758 4.740 -0.003 0.000 0.276 388 N C -1.135 174.280 175.510 -0.158 0.000 1.533 388 N CA -0.818 52.168 53.050 -0.107 0.000 0.878 388 N CB 0.633 38.945 38.487 -0.291 0.000 1.566 388 N HN -0.244 nan 8.380 nan 0.000 0.546 389 Q N -0.022 119.625 119.800 -0.254 0.000 2.241 389 Q HA 0.371 4.709 4.340 -0.003 0.000 0.296 389 Q C 0.427 176.075 176.000 -0.586 0.000 0.889 389 Q CA -0.138 55.513 55.803 -0.253 0.000 1.089 389 Q CB 0.165 28.854 28.738 -0.082 0.000 1.195 389 Q HN 0.517 nan 8.270 nan 0.000 0.451 390 L N 0.171 121.020 121.223 -0.622 0.000 2.187 390 L HA -0.199 4.140 4.340 -0.003 0.000 0.213 390 L C 1.788 178.310 176.870 -0.580 0.000 1.100 390 L CA 1.394 55.768 54.840 -0.777 0.000 0.765 390 L CB -0.099 41.737 42.059 -0.372 0.000 0.904 390 L HN 0.364 nan 8.230 nan 0.000 0.437 391 E N -0.616 119.376 120.200 -0.347 0.000 2.427 391 E HA -0.032 4.316 4.350 -0.003 0.000 0.196 391 E C 0.378 176.889 176.600 -0.149 0.000 1.028 391 E CA 0.009 56.291 56.400 -0.198 0.000 0.864 391 E CB 0.317 29.940 29.700 -0.128 0.000 0.813 391 E HN 0.200 nan 8.360 nan 0.000 0.514 392 V N 2.772 122.588 119.914 -0.165 0.000 2.352 392 V HA -0.026 4.092 4.120 -0.003 0.000 0.253 392 V C 0.958 177.111 176.094 0.098 0.000 1.083 392 V CA 0.272 62.562 62.300 -0.017 0.000 0.993 392 V CB 0.625 32.458 31.823 0.016 0.000 1.111 392 V HN 0.258 nan 8.190 nan 0.000 0.490 393 M N 2.807 122.418 119.600 0.018 0.000 2.514 393 M HA 0.191 4.669 4.480 -0.003 0.000 0.258 393 M C 1.283 177.573 176.300 -0.017 0.000 1.119 393 M CA 0.433 55.741 55.300 0.013 0.000 1.111 393 M CB -0.672 31.915 32.600 -0.022 0.000 1.390 393 M HN 0.616 nan 8.290 nan 0.000 0.475 394 R N 1.135 121.619 120.500 -0.028 0.000 3.641 394 R HA -0.155 4.183 4.340 -0.003 0.000 0.286 394 R C 0.869 177.141 176.300 -0.046 0.000 1.153 394 R CA 0.843 56.913 56.100 -0.049 0.000 0.775 394 R CB -1.894 28.360 30.300 -0.077 0.000 1.215 394 R HN 0.544 nan 8.270 nan 0.000 0.474 395 E N 1.194 121.370 120.200 -0.039 0.000 2.338 395 E HA -0.224 4.124 4.350 -0.003 0.000 0.197 395 E C 1.583 178.163 176.600 -0.034 0.000 1.007 395 E CA 1.513 57.890 56.400 -0.038 0.000 0.849 395 E CB 0.009 29.688 29.700 -0.036 0.000 0.774 395 E HN 0.677 nan 8.360 nan 0.000 0.506 396 Q N 1.244 121.024 119.800 -0.033 0.000 2.378 396 Q HA -0.010 4.328 4.340 -0.003 0.000 0.205 396 Q C -0.360 175.624 176.000 -0.026 0.000 0.954 396 Q CA 0.478 56.264 55.803 -0.028 0.000 0.901 396 Q CB -0.434 28.288 28.738 -0.027 0.000 0.981 396 Q HN 0.059 nan 8.270 nan 0.000 0.483 397 D N 2.325 122.706 120.400 -0.032 0.000 2.424 397 D HA 0.334 4.973 4.640 -0.003 0.000 0.244 397 D C -0.263 176.024 176.300 -0.021 0.000 1.134 397 D CA 0.392 54.375 54.000 -0.028 0.000 0.881 397 D CB 1.032 41.809 40.800 -0.037 0.000 1.191 397 D HN 0.396 nan 8.370 nan 0.000 0.445 398 A N 3.845 126.658 122.820 -0.011 0.000 2.429 398 A HA 0.362 4.680 4.320 -0.003 0.000 0.242 398 A C -1.916 175.666 177.584 -0.004 0.000 1.088 398 A CA -0.871 51.163 52.037 -0.004 0.000 0.784 398 A CB -0.500 18.504 19.000 0.007 0.000 1.038 398 A HN 0.418 nan 8.150 nan 0.000 0.501 399 P HA 0.225 nan 4.420 nan 0.000 0.268 399 P C -0.837 176.482 177.300 0.032 0.000 1.208 399 P CA 0.388 63.485 63.100 -0.005 0.000 0.777 399 P CB 0.265 31.960 31.700 -0.008 0.000 0.875 400 I N 1.394 121.992 120.570 0.048 0.000 2.354 400 I HA 0.275 4.444 4.170 -0.003 0.000 0.292 400 I C 0.810 177.073 176.117 0.243 0.000 0.989 400 I CA -0.382 60.993 61.300 0.125 0.000 1.188 400 I CB 1.579 39.652 38.000 0.121 0.000 1.342 400 I HN 0.356 nan 8.210 nan 0.000 0.457 401 T N 2.054 116.769 114.554 0.268 0.000 2.952 401 T HA 0.557 4.905 4.350 -0.003 0.000 0.286 401 T C 1.046 175.978 174.700 0.387 0.000 1.024 401 T CA -0.325 61.993 62.100 0.363 0.000 1.029 401 T CB 1.975 70.978 68.868 0.227 0.000 1.094 401 T HN 0.581 nan 8.240 nan 0.000 0.515 402 A N 1.119 124.182 122.820 0.406 0.000 1.908 402 A HA -0.104 4.214 4.320 -0.003 0.000 0.218 402 A C 1.901 179.625 177.584 0.232 0.000 1.181 402 A CA 2.017 54.254 52.037 0.333 0.000 0.627 402 A CB -1.242 17.830 19.000 0.120 0.000 0.818 402 A HN 0.907 nan 8.150 nan 0.000 0.445 403 D N -0.482 120.019 120.400 0.169 0.000 2.133 403 D HA -0.179 4.459 4.640 -0.003 0.000 0.195 403 D C 2.209 178.599 176.300 0.151 0.000 0.997 403 D CA 1.734 55.810 54.000 0.126 0.000 0.840 403 D CB -0.395 40.465 40.800 0.101 0.000 0.947 403 D HN 0.658 nan 8.370 nan 0.000 0.452 404 Q N -0.320 119.585 119.800 0.175 0.000 2.050 404 Q HA -0.034 4.304 4.340 -0.003 0.000 0.202 404 Q C 2.395 178.541 176.000 0.244 0.000 0.980 404 Q CA 0.713 56.626 55.803 0.183 0.000 0.840 404 Q CB -0.105 28.733 28.738 0.168 0.000 0.898 404 Q HN 0.302 nan 8.270 nan 0.000 0.424 405 L N 0.049 121.426 121.223 0.257 0.000 2.275 405 L HA -0.140 4.198 4.340 -0.003 0.000 0.215 405 L C 1.770 178.889 176.870 0.415 0.000 1.119 405 L CA 0.722 55.740 54.840 0.296 0.000 0.790 405 L CB -0.048 42.091 42.059 0.133 0.000 0.919 405 L HN 0.232 nan 8.230 nan 0.000 0.443 406 L N -0.720 120.695 121.223 0.319 0.000 2.585 406 L HA 0.248 4.586 4.340 -0.003 0.000 0.226 406 L C 1.167 178.150 176.870 0.188 0.000 1.113 406 L CA -0.496 54.511 54.840 0.279 0.000 0.876 406 L CB -0.069 42.054 42.059 0.106 0.000 1.072 406 L HN 0.047 nan 8.230 nan 0.000 0.468 407 A N 2.336 125.222 122.820 0.110 0.000 2.444 407 A HA 0.339 4.657 4.320 -0.003 0.000 0.273 407 A C -2.158 175.238 177.584 -0.314 0.000 1.136 407 A CA -1.053 50.972 52.037 -0.020 0.000 0.799 407 A CB -0.610 18.417 19.000 0.044 0.000 1.081 407 A HN -0.060 nan 8.150 nan 0.000 0.509 408 P HA 0.193 nan 4.420 nan 0.000 0.271 408 P C 0.273 177.361 177.300 -0.354 0.000 1.216 408 P CA -0.239 62.569 63.100 -0.488 0.000 0.776 408 P CB 0.307 31.913 31.700 -0.157 0.000 0.881 409 C N 1.824 120.898 119.300 -0.376 0.000 2.500 409 C HA 0.403 4.861 4.460 -0.003 0.000 0.367 409 C C 0.413 175.403 174.990 -0.000 0.000 1.283 409 C CA -0.749 58.241 59.018 -0.047 0.000 2.456 409 C CB -0.392 27.453 27.740 0.175 0.000 2.457 409 C HN 0.454 nan 8.230 nan 0.000 0.632 410 D N 0.544 120.967 120.400 0.039 0.000 2.368 410 D HA 0.581 5.219 4.640 -0.003 0.000 0.240 410 D C 0.577 176.913 176.300 0.059 0.000 1.169 410 D CA 1.533 55.557 54.000 0.039 0.000 0.906 410 D CB 1.024 41.848 40.800 0.040 0.000 1.187 410 D HN 1.294 nan 8.370 nan 0.000 0.435 411 G N 0.341 109.170 108.800 0.048 0.000 2.356 411 G HA2 0.187 4.145 3.960 -0.003 0.000 0.300 411 G HA3 0.187 4.145 3.960 -0.003 0.000 0.300 411 G C -1.486 173.437 174.900 0.038 0.000 1.331 411 G CA -0.865 44.272 45.100 0.062 0.000 0.905 411 G HN 0.353 nan 8.290 nan 0.000 0.587 412 E N -0.280 119.946 120.200 0.042 0.000 2.207 412 E HA 0.528 4.876 4.350 -0.003 0.000 0.270 412 E C -0.315 176.280 176.600 -0.009 0.000 0.927 412 E CA -0.851 55.546 56.400 -0.004 0.000 0.799 412 E CB 1.967 31.667 29.700 0.001 0.000 1.172 412 E HN 0.388 nan 8.360 nan 0.000 0.404 413 R N 1.516 121.912 120.500 -0.173 0.000 2.204 413 R HA 0.208 4.546 4.340 -0.003 0.000 0.341 413 R C -0.279 175.874 176.300 -0.245 0.000 1.035 413 R CA -0.294 55.557 56.100 -0.414 0.000 0.887 413 R CB 0.633 30.230 30.300 -1.170 0.000 1.114 413 R HN 0.485 nan 8.270 nan 0.000 0.473 414 T N -1.978 112.581 114.554 0.009 0.000 2.888 414 T HA 0.141 4.490 4.350 -0.003 0.000 0.284 414 T C 1.071 175.846 174.700 0.124 0.000 1.017 414 T CA -0.989 61.140 62.100 0.048 0.000 1.022 414 T CB 2.194 71.104 68.868 0.071 0.000 1.013 414 T HN 0.627 nan 8.240 nan 0.000 0.465 415 E N 1.017 121.267 120.200 0.082 0.000 2.085 415 E HA -0.256 4.092 4.350 -0.003 0.000 0.194 415 E C 1.783 178.450 176.600 0.112 0.000 0.994 415 E CA 1.703 58.166 56.400 0.105 0.000 0.801 415 E CB -0.048 29.690 29.700 0.063 0.000 0.743 415 E HN 0.881 nan 8.360 nan 0.000 0.453 416 E N -0.602 119.651 120.200 0.088 0.000 2.077 416 E HA -0.174 4.174 4.350 -0.003 0.000 0.193 416 E C 2.027 178.689 176.600 0.102 0.000 0.989 416 E CA 1.201 57.647 56.400 0.076 0.000 0.800 416 E CB -0.346 29.388 29.700 0.058 0.000 0.746 416 E HN 0.401 nan 8.360 nan 0.000 0.452 417 G N 1.299 110.185 108.800 0.142 0.000 2.421 417 G HA2 -0.325 3.634 3.960 -0.003 0.000 0.216 417 G HA3 -0.325 3.634 3.960 -0.003 0.000 0.216 417 G C 1.564 176.574 174.900 0.183 0.000 1.171 417 G CA 1.002 46.208 45.100 0.177 0.000 0.775 417 G HN 0.307 nan 8.290 nan 0.000 0.543 418 M N 0.043 119.795 119.600 0.254 0.000 2.080 418 M HA -0.034 4.444 4.480 -0.003 0.000 0.260 418 M C 2.782 179.176 176.300 0.158 0.000 1.068 418 M CA 1.527 56.970 55.300 0.239 0.000 1.109 418 M CB -0.089 32.722 32.600 0.351 0.000 1.342 418 M HN 0.138 nan 8.290 nan 0.000 0.405 419 R N -0.028 120.551 120.500 0.132 0.000 2.081 419 R HA -0.117 4.221 4.340 -0.003 0.000 0.235 419 R C 2.299 178.655 176.300 0.092 0.000 1.131 419 R CA 1.532 57.689 56.100 0.095 0.000 0.960 419 R CB -0.691 29.649 30.300 0.067 0.000 0.856 419 R HN 0.529 nan 8.270 nan 0.000 0.436 420 A N 1.572 124.443 122.820 0.086 0.000 1.902 420 A HA -0.203 4.116 4.320 -0.003 0.000 0.217 420 A C 1.762 179.404 177.584 0.097 0.000 1.181 420 A CA 1.601 53.690 52.037 0.087 0.000 0.623 420 A CB -0.507 18.531 19.000 0.062 0.000 0.818 420 A HN 0.245 nan 8.150 nan 0.000 0.443 421 N N 0.201 118.941 118.700 0.066 0.000 2.104 421 N HA -0.136 4.602 4.740 -0.003 0.000 0.190 421 N C 1.559 177.108 175.510 0.064 0.000 1.024 421 N CA 1.655 54.718 53.050 0.021 0.000 0.853 421 N CB -0.484 37.989 38.487 -0.023 0.000 1.008 421 N HN 0.597 nan 8.380 nan 0.000 0.424 422 I N 0.742 121.380 120.570 0.114 0.000 2.142 422 I HA -0.243 3.926 4.170 -0.003 0.000 0.240 422 I C 2.337 178.538 176.117 0.139 0.000 1.078 422 I CA 1.056 62.443 61.300 0.145 0.000 1.343 422 I CB -0.159 37.916 38.000 0.124 0.000 1.046 422 I HN 0.095 nan 8.210 nan 0.000 0.405 423 R N 0.186 120.776 120.500 0.150 0.000 2.091 423 R HA -0.134 4.204 4.340 -0.003 0.000 0.238 423 R C 2.289 178.709 176.300 0.201 0.000 1.136 423 R CA 1.432 57.651 56.100 0.198 0.000 0.959 423 R CB -0.492 29.969 30.300 0.268 0.000 0.856 423 R HN 0.251 nan 8.270 nan 0.000 0.437 424 V N 0.766 120.793 119.914 0.188 0.000 2.323 424 V HA -0.188 3.930 4.120 -0.003 0.000 0.244 424 V C 2.449 178.608 176.094 0.108 0.000 1.041 424 V CA 1.900 64.281 62.300 0.135 0.000 1.025 424 V CB -0.683 31.205 31.823 0.107 0.000 0.656 424 V HN 0.387 nan 8.190 nan 0.000 0.451 425 A N -0.155 122.711 122.820 0.077 0.000 1.902 425 A HA -0.150 4.168 4.320 -0.003 0.000 0.217 425 A C 2.394 180.059 177.584 0.135 0.000 1.181 425 A CA 2.026 54.105 52.037 0.071 0.000 0.623 425 A CB -0.702 18.308 19.000 0.016 0.000 0.818 425 A HN 0.319 nan 8.150 nan 0.000 0.443 426 V N 0.004 120.009 119.914 0.152 0.000 2.295 426 V HA -0.332 3.786 4.120 -0.003 0.000 0.246 426 V C 2.657 178.864 176.094 0.189 0.000 1.049 426 V CA 2.336 64.743 62.300 0.178 0.000 1.024 426 V CB -0.920 31.033 31.823 0.217 0.000 0.648 426 V HN 0.649 nan 8.190 nan 0.000 0.447 427 Q N -1.498 118.433 119.800 0.218 0.000 2.119 427 Q HA -0.225 4.113 4.340 -0.003 0.000 0.201 427 Q C 2.168 178.218 176.000 0.084 0.000 0.972 427 Q CA 2.039 57.970 55.803 0.214 0.000 0.847 427 Q CB -0.297 28.539 28.738 0.163 0.000 0.903 427 Q HN 0.778 nan 8.270 nan 0.000 0.433 428 Y N 1.310 121.627 120.300 0.027 0.000 2.097 428 Y HA -0.259 4.289 4.550 -0.003 0.000 0.282 428 Y C 1.917 177.844 175.900 0.046 0.000 1.152 428 Y CA 1.609 59.722 58.100 0.023 0.000 1.136 428 Y CB -0.183 38.270 38.460 -0.011 0.000 0.975 428 Y HN 0.006 nan 8.280 nan 0.000 0.498 429 I N 0.110 120.716 120.570 0.059 0.000 2.208 429 I HA -0.293 3.875 4.170 -0.003 0.000 0.245 429 I C 2.595 178.674 176.117 -0.063 0.000 1.097 429 I CA 1.720 63.026 61.300 0.009 0.000 1.363 429 I CB -0.541 37.483 38.000 0.040 0.000 1.051 429 I HN 0.331 nan 8.210 nan 0.000 0.413 430 E N 1.602 121.705 120.200 -0.161 0.000 2.085 430 E HA -0.271 4.077 4.350 -0.003 0.000 0.194 430 E C 2.192 178.609 176.600 -0.306 0.000 0.994 430 E CA 1.885 58.065 56.400 -0.367 0.000 0.801 430 E CB 0.006 29.185 29.700 -0.868 0.000 0.743 430 E HN 0.487 nan 8.360 nan 0.000 0.453 431 A N 0.192 122.853 122.820 -0.264 0.000 1.898 431 A HA -0.161 4.157 4.320 -0.003 0.000 0.216 431 A C 2.046 179.525 177.584 -0.175 0.000 1.181 431 A CA 1.300 53.202 52.037 -0.226 0.000 0.620 431 A CB -1.283 17.580 19.000 -0.229 0.000 0.819 431 A HN 0.537 nan 8.150 nan 0.000 0.442 432 W N 1.495 122.545 121.300 -0.417 0.000 2.335 432 W HA -0.239 4.420 4.660 -0.003 0.000 0.311 432 W C 2.045 178.479 176.519 -0.141 0.000 1.213 432 W CA 2.448 59.612 57.345 -0.302 0.000 1.274 432 W CB -0.139 29.132 29.460 -0.315 0.000 1.148 432 W HN 0.463 nan 8.180 nan 0.000 0.498 433 I N -1.772 118.953 120.570 0.259 0.000 2.493 433 I HA -0.161 4.007 4.170 -0.003 0.000 0.254 433 I C 1.645 177.747 176.117 -0.026 0.000 1.160 433 I CA 1.727 63.126 61.300 0.164 0.000 1.445 433 I CB -0.936 37.151 38.000 0.144 0.000 1.086 433 I HN -0.202 nan 8.210 nan 0.000 0.433 434 S N 0.990 116.636 115.700 -0.090 0.000 2.603 434 S HA 0.304 4.772 4.470 -0.003 0.000 0.220 434 S C 1.514 176.032 174.600 -0.136 0.000 0.967 434 S CA 0.630 58.760 58.200 -0.117 0.000 0.920 434 S CB 0.154 63.269 63.200 -0.141 0.000 0.773 434 S HN 0.887 nan 8.310 nan 0.000 0.529 435 G N 1.936 110.619 108.800 -0.196 0.000 2.176 435 G HA2 -0.226 3.732 3.960 -0.003 0.000 0.232 435 G HA3 -0.226 3.732 3.960 -0.003 0.000 0.232 435 G C -0.162 174.594 174.900 -0.239 0.000 0.986 435 G CA -0.163 44.796 45.100 -0.234 0.000 0.643 435 G HN 0.484 nan 8.290 nan 0.000 0.522 436 N N 0.427 118.991 118.700 -0.226 0.000 2.518 436 N HA 0.564 5.302 4.740 -0.003 0.000 0.254 436 N C 1.079 176.473 175.510 -0.194 0.000 0.979 436 N CA 0.358 53.300 53.050 -0.181 0.000 0.930 436 N CB 1.018 39.428 38.487 -0.130 0.000 1.152 436 N HN 0.319 nan 8.380 nan 0.000 0.505 437 G N 1.593 110.316 108.800 -0.129 0.000 3.189 437 G HA2 0.080 4.038 3.960 -0.003 0.000 0.225 437 G HA3 0.080 4.038 3.960 -0.003 0.000 0.225 437 G C -0.245 174.799 174.900 0.241 0.000 1.159 437 G CA -0.066 45.085 45.100 0.084 0.000 0.763 437 G HN 0.575 nan 8.290 nan 0.000 0.549 438 C N 1.618 120.981 119.300 0.105 0.000 2.335 438 C HA 0.674 5.133 4.460 -0.003 0.000 0.318 438 C C -0.510 174.537 174.990 0.095 0.000 1.150 438 C CA -0.643 58.456 59.018 0.134 0.000 1.466 438 C CB -0.346 27.429 27.740 0.057 0.000 2.024 438 C HN 0.049 nan 8.230 nan 0.000 0.429 439 V N 8.251 128.262 119.914 0.160 0.000 2.376 439 V HA 0.407 4.525 4.120 -0.003 0.000 0.287 439 V C -2.278 173.876 176.094 0.101 0.000 1.015 439 V CA -1.512 60.847 62.300 0.098 0.000 0.834 439 V CB 1.741 33.611 31.823 0.079 0.000 1.001 439 V HN 0.670 nan 8.190 nan 0.000 0.428 440 P HA 0.363 nan 4.420 nan 0.000 0.270 440 P C -0.704 176.608 177.300 0.020 0.000 1.242 440 P CA 0.365 63.501 63.100 0.059 0.000 0.768 440 P CB 0.275 32.007 31.700 0.054 0.000 0.820 441 I N 4.446 125.024 120.570 0.013 0.000 2.512 441 I HA 0.218 4.386 4.170 -0.003 0.000 0.287 441 I C -0.374 175.727 176.117 -0.025 0.000 1.069 441 I CA -1.073 60.152 61.300 -0.126 0.000 1.056 441 I CB 1.441 39.365 38.000 -0.127 0.000 1.229 441 I HN 0.248 nan 8.210 nan 0.000 0.429 442 Y N 4.755 125.108 120.300 0.088 0.000 3.225 442 Y HA -0.233 4.315 4.550 -0.003 0.000 0.211 442 Y C 1.469 177.432 175.900 0.105 0.000 1.223 442 Y CA 1.085 59.234 58.100 0.082 0.000 1.284 442 Y CB -2.050 36.462 38.460 0.087 0.000 1.367 442 Y HN 1.009 nan 8.280 nan 0.000 0.566 443 G N -1.494 107.427 108.800 0.201 0.000 2.179 443 G HA2 -0.286 3.672 3.960 -0.003 0.000 0.260 443 G HA3 -0.286 3.672 3.960 -0.003 0.000 0.260 443 G C -0.081 174.956 174.900 0.229 0.000 0.977 443 G CA 0.104 45.327 45.100 0.205 0.000 0.641 443 G HN 0.527 nan 8.290 nan 0.000 0.533 444 L N -0.427 120.904 121.223 0.179 0.000 2.346 444 L HA 0.726 5.065 4.340 -0.003 0.000 0.274 444 L C 0.302 177.233 176.870 0.101 0.000 1.007 444 L CA -1.241 53.670 54.840 0.118 0.000 0.818 444 L CB 1.871 43.992 42.059 0.103 0.000 1.284 444 L HN 0.107 nan 8.230 nan 0.000 0.424 445 M N 3.595 123.247 119.600 0.088 0.000 2.201 445 M HA 0.195 4.673 4.480 -0.003 0.000 0.345 445 M C -0.455 175.911 176.300 0.111 0.000 1.352 445 M CA 0.196 55.557 55.300 0.102 0.000 1.218 445 M CB -0.066 32.595 32.600 0.102 0.000 1.512 445 M HN 0.301 nan 8.290 nan 0.000 0.447 446 E N 2.934 123.218 120.200 0.139 0.000 2.249 446 E HA 0.280 4.628 4.350 -0.003 0.000 0.280 446 E C -0.713 175.998 176.600 0.186 0.000 1.016 446 E CA -0.265 56.213 56.400 0.130 0.000 0.830 446 E CB 1.123 30.895 29.700 0.120 0.000 1.081 446 E HN 0.717 nan 8.360 nan 0.000 0.395 447 D N 0.233 120.656 120.400 0.038 0.000 2.592 447 D HA 0.342 4.980 4.640 -0.003 0.000 0.259 447 D C 0.704 176.673 176.300 -0.551 0.000 1.144 447 D CA -0.614 53.391 54.000 0.009 0.000 1.080 447 D CB 0.390 41.264 40.800 0.124 0.000 1.225 447 D HN 0.222 nan 8.370 nan 0.000 0.619 448 A N -0.129 122.482 122.820 -0.349 0.000 1.978 448 A HA 0.039 4.357 4.320 -0.003 0.000 0.220 448 A C 2.138 179.450 177.584 -0.453 0.000 1.170 448 A CA 2.502 54.227 52.037 -0.520 0.000 0.636 448 A CB -1.369 17.615 19.000 -0.028 0.000 0.810 448 A HN 0.720 nan 8.150 nan 0.000 0.448 449 A N -1.002 121.683 122.820 -0.225 0.000 1.978 449 A HA -0.112 4.207 4.320 -0.003 0.000 0.220 449 A C 2.276 179.658 177.584 -0.337 0.000 1.170 449 A CA 2.306 54.245 52.037 -0.162 0.000 0.636 449 A CB -1.181 17.899 19.000 0.133 0.000 0.810 449 A HN 0.436 nan 8.150 nan 0.000 0.448 450 T N 0.133 114.422 114.554 -0.443 0.000 2.708 450 T HA -0.009 4.339 4.350 -0.003 0.000 0.266 450 T C 2.241 176.605 174.700 -0.561 0.000 1.037 450 T CA 1.557 63.261 62.100 -0.660 0.000 1.146 450 T CB -0.424 68.117 68.868 -0.545 0.000 0.865 450 T HN 0.610 nan 8.240 nan 0.000 0.435 451 A N 1.649 124.139 122.820 -0.550 0.000 1.933 451 A HA -0.127 4.191 4.320 -0.003 0.000 0.218 451 A C 2.310 179.645 177.584 -0.415 0.000 1.175 451 A CA 1.262 53.064 52.037 -0.392 0.000 0.628 451 A CB -0.367 18.443 19.000 -0.317 0.000 0.814 451 A HN 0.358 nan 8.150 nan 0.000 0.444 452 E N -0.462 119.396 120.200 -0.570 0.000 2.031 452 E HA -0.190 4.159 4.350 -0.003 0.000 0.193 452 E C 1.944 178.122 176.600 -0.703 0.000 0.994 452 E CA 1.362 57.245 56.400 -0.862 0.000 0.800 452 E CB -0.546 28.195 29.700 -1.597 0.000 0.752 452 E HN 0.588 nan 8.360 nan 0.000 0.447 453 I N 1.439 121.696 120.570 -0.521 0.000 2.286 453 I HA -0.220 3.948 4.170 -0.003 0.000 0.248 453 I C 2.089 178.057 176.117 -0.248 0.000 1.115 453 I CA 1.249 62.407 61.300 -0.237 0.000 1.392 453 I CB -0.328 37.599 38.000 -0.121 0.000 1.065 453 I HN -0.121 nan 8.210 nan 0.000 0.418 454 S N 1.092 116.603 115.700 -0.315 0.000 2.353 454 S HA -0.250 4.219 4.470 -0.003 0.000 0.222 454 S C 1.932 176.414 174.600 -0.196 0.000 1.035 454 S CA 1.951 60.006 58.200 -0.242 0.000 1.025 454 S CB -0.483 62.591 63.200 -0.209 0.000 0.902 454 S HN 0.641 nan 8.310 nan 0.000 0.440 455 R N 1.451 121.837 120.500 -0.190 0.000 2.090 455 R HA 0.093 4.431 4.340 -0.003 0.000 0.228 455 R C 1.935 178.161 176.300 -0.122 0.000 1.110 455 R CA 1.794 57.802 56.100 -0.153 0.000 0.973 455 R CB -1.553 28.660 30.300 -0.146 0.000 0.869 455 R HN 0.163 nan 8.270 nan 0.000 0.440 456 T N 0.168 114.655 114.554 -0.110 0.000 2.857 456 T HA -0.112 4.236 4.350 -0.003 0.000 0.266 456 T C 1.848 176.548 174.700 -0.001 0.000 1.048 456 T CA 1.486 63.585 62.100 -0.002 0.000 1.139 456 T CB -0.357 68.588 68.868 0.129 0.000 0.874 456 T HN 0.431 nan 8.240 nan 0.000 0.455 457 S N 0.824 116.432 115.700 -0.153 0.000 2.356 457 S HA -0.058 4.410 4.470 -0.003 0.000 0.223 457 S C 2.049 176.238 174.600 -0.685 0.000 1.032 457 S CA 0.940 58.902 58.200 -0.398 0.000 1.005 457 S CB -0.500 62.399 63.200 -0.502 0.000 0.867 457 S HN 0.465 nan 8.310 nan 0.000 0.449 458 I N -0.297 119.973 120.570 -0.501 0.000 2.179 458 I HA -0.174 3.995 4.170 -0.003 0.000 0.242 458 I C 2.232 178.268 176.117 -0.135 0.000 1.088 458 I CA 1.642 62.729 61.300 -0.355 0.000 1.357 458 I CB -0.499 37.380 38.000 -0.201 0.000 1.051 458 I HN 0.505 nan 8.210 nan 0.000 0.409 459 W N 1.787 122.946 121.300 -0.235 0.000 2.318 459 W HA -0.319 4.339 4.660 -0.004 0.000 0.313 459 W C 2.734 179.234 176.519 -0.032 0.000 1.221 459 W CA 2.117 59.378 57.345 -0.141 0.000 1.266 459 W CB -0.238 29.133 29.460 -0.148 0.000 1.150 459 W HN 0.143 nan 8.180 nan 0.000 0.496 460 Q N -0.708 119.281 119.800 0.314 0.000 2.096 460 Q HA -0.258 4.080 4.340 -0.003 0.000 0.204 460 Q C 2.033 178.204 176.000 0.285 0.000 0.982 460 Q CA 2.275 58.273 55.803 0.326 0.000 0.850 460 Q CB -0.811 28.152 28.738 0.374 0.000 0.901 460 Q HN 0.342 nan 8.270 nan 0.000 0.422 461 W N 0.487 121.827 121.300 0.068 0.000 2.388 461 W HA -0.078 4.579 4.660 -0.003 0.000 0.294 461 W C 1.987 178.471 176.519 -0.059 0.000 1.212 461 W CA 0.384 57.752 57.345 0.038 0.000 1.271 461 W CB -0.792 28.697 29.460 0.049 0.000 1.126 461 W HN 0.224 nan 8.180 nan 0.000 0.535 462 I N -0.769 119.837 120.570 0.059 0.000 2.142 462 I HA -0.343 3.825 4.170 -0.003 0.000 0.240 462 I C 2.497 178.449 176.117 -0.276 0.000 1.078 462 I CA 2.027 63.255 61.300 -0.120 0.000 1.343 462 I CB -0.905 36.961 38.000 -0.224 0.000 1.046 462 I HN -0.043 nan 8.210 nan 0.000 0.405 463 H N 0.591 119.265 119.070 -0.659 0.000 2.319 463 H HA -0.203 4.351 4.556 -0.003 0.000 0.297 463 H C 1.836 176.839 175.328 -0.542 0.000 1.097 463 H CA 1.921 57.463 56.048 -0.843 0.000 1.285 463 H CB 0.022 28.879 29.762 -1.507 0.000 1.368 463 H HN 0.309 nan 8.280 nan 0.000 0.495 464 H N 0.448 119.435 119.070 -0.139 0.000 2.517 464 H HA 0.136 4.690 4.556 -0.002 0.000 0.282 464 H C 0.166 175.447 175.328 -0.079 0.000 1.023 464 H CA 0.523 56.519 56.048 -0.087 0.000 1.169 464 H CB 0.131 29.931 29.762 0.064 0.000 1.454 464 H HN 0.525 nan 8.280 nan 0.000 0.556 465 Q N 1.109 120.892 119.800 -0.029 0.000 2.452 465 Q HA -0.161 4.177 4.340 -0.003 0.000 0.318 465 Q C -0.434 175.566 176.000 0.001 0.000 1.386 465 Q CA 0.512 56.297 55.803 -0.030 0.000 0.872 465 Q CB -0.545 28.157 28.738 -0.060 0.000 1.151 465 Q HN 0.250 nan 8.270 nan 0.000 0.417 466 K N 0.879 121.293 120.400 0.024 0.000 2.098 466 K HA 0.365 4.684 4.320 -0.003 0.000 0.261 466 K C 0.725 177.273 176.600 -0.087 0.000 0.987 466 K CA -0.154 56.108 56.287 -0.042 0.000 0.916 466 K CB 0.925 33.370 32.500 -0.092 0.000 1.039 466 K HN 0.304 nan 8.250 nan 0.000 0.455 467 T N -0.973 113.507 114.554 -0.123 0.000 2.922 467 T HA 0.466 4.814 4.350 -0.003 0.000 0.285 467 T C 0.839 175.409 174.700 -0.217 0.000 1.005 467 T CA -0.859 61.166 62.100 -0.124 0.000 1.061 467 T CB 0.604 69.417 68.868 -0.090 0.000 1.007 467 T HN 0.308 nan 8.240 nan 0.000 0.502 468 L N 1.942 123.063 121.223 -0.170 0.000 2.475 468 L HA 0.220 4.558 4.340 -0.003 0.000 0.253 468 L C 2.142 178.928 176.870 -0.141 0.000 1.198 468 L CA -0.612 54.110 54.840 -0.197 0.000 0.814 468 L CB 0.578 42.583 42.059 -0.090 0.000 1.134 468 L HN 1.024 nan 8.230 nan 0.000 0.478 469 S N -0.373 115.253 115.700 -0.124 0.000 2.474 469 S HA -0.142 4.327 4.470 -0.003 0.000 0.235 469 S C 1.154 175.724 174.600 -0.049 0.000 0.997 469 S CA 0.971 59.122 58.200 -0.081 0.000 0.949 469 S CB -0.619 62.546 63.200 -0.059 0.000 0.766 469 S HN 0.846 nan 8.310 nan 0.000 0.517 470 N N 1.233 119.909 118.700 -0.039 0.000 2.461 470 N HA 0.260 4.998 4.740 -0.003 0.000 0.188 470 N C 1.222 176.718 175.510 -0.025 0.000 1.134 470 N CA 0.660 53.696 53.050 -0.023 0.000 0.878 470 N CB -0.456 38.025 38.487 -0.010 0.000 0.972 470 N HN 0.569 nan 8.380 nan 0.000 0.456 471 G N -0.310 108.468 108.800 -0.037 0.000 2.194 471 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.236 471 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.236 471 G C -0.278 174.604 174.900 -0.029 0.000 0.987 471 G CA -0.008 45.072 45.100 -0.034 0.000 0.635 471 G HN 0.450 nan 8.290 nan 0.000 0.520 472 K N 1.922 122.308 120.400 -0.022 0.000 2.412 472 K HA 0.373 4.691 4.320 -0.003 0.000 0.284 472 K C -2.429 174.164 176.600 -0.011 0.000 1.046 472 K CA -1.316 54.966 56.287 -0.008 0.000 0.999 472 K CB 0.746 33.251 32.500 0.009 0.000 0.941 472 K HN 0.110 nan 8.250 nan 0.000 0.474 473 P HA -0.032 nan 4.420 nan 0.000 0.267 473 P C -0.616 176.699 177.300 0.024 0.000 1.209 473 P CA -0.238 62.859 63.100 -0.004 0.000 0.763 473 P CB 0.544 32.241 31.700 -0.005 0.000 0.816 474 V N 4.662 124.600 119.914 0.039 0.000 2.470 474 V HA 0.303 4.421 4.120 -0.003 0.000 0.276 474 V C 0.925 177.063 176.094 0.074 0.000 1.040 474 V CA 0.430 62.792 62.300 0.103 0.000 1.008 474 V CB 0.156 32.100 31.823 0.202 0.000 0.990 474 V HN 0.730 nan 8.190 nan 0.000 0.477 475 T N 1.245 115.850 114.554 0.085 0.000 2.883 475 T HA 0.470 4.818 4.350 -0.003 0.000 0.296 475 T C 0.638 175.397 174.700 0.098 0.000 1.117 475 T CA -0.981 61.152 62.100 0.054 0.000 1.006 475 T CB 1.975 70.867 68.868 0.040 0.000 1.191 475 T HN 0.398 nan 8.240 nan 0.000 0.508 476 K N 0.420 120.860 120.400 0.068 0.000 2.063 476 K HA -0.063 4.255 4.320 -0.003 0.000 0.208 476 K C 2.543 179.251 176.600 0.180 0.000 1.048 476 K CA 1.511 57.874 56.287 0.126 0.000 0.928 476 K CB -0.621 31.922 32.500 0.072 0.000 0.713 476 K HN 0.686 nan 8.250 nan 0.000 0.442 477 A N 1.405 124.290 122.820 0.108 0.000 1.902 477 A HA -0.171 4.147 4.320 -0.003 0.000 0.217 477 A C 2.131 179.767 177.584 0.087 0.000 1.181 477 A CA 1.250 53.339 52.037 0.085 0.000 0.623 477 A CB -0.547 18.483 19.000 0.051 0.000 0.818 477 A HN 0.234 nan 8.150 nan 0.000 0.443 478 L N -1.436 119.848 121.223 0.102 0.000 2.017 478 L HA -0.101 4.237 4.340 -0.003 0.000 0.208 478 L C 2.232 179.173 176.870 0.118 0.000 1.073 478 L CA 2.339 57.237 54.840 0.097 0.000 0.745 478 L CB -0.757 41.364 42.059 0.104 0.000 0.894 478 L HN 0.467 nan 8.230 nan 0.000 0.432 479 F N 0.471 120.452 119.950 0.053 0.000 2.095 479 F HA -0.262 4.263 4.527 -0.003 0.000 0.298 479 F C 2.544 178.374 175.800 0.051 0.000 1.104 479 F CA 1.907 59.942 58.000 0.058 0.000 1.232 479 F CB -0.357 38.677 39.000 0.056 0.000 0.987 479 F HN 0.004 nan 8.300 nan 0.000 0.475 480 R N -0.086 120.363 120.500 -0.085 0.000 2.081 480 R HA -0.214 4.124 4.340 -0.003 0.000 0.235 480 R C 2.384 178.580 176.300 -0.174 0.000 1.131 480 R CA 1.723 57.715 56.100 -0.181 0.000 0.960 480 R CB -0.729 29.590 30.300 0.033 0.000 0.856 480 R HN 0.493 nan 8.270 nan 0.000 0.436 481 Q N 0.674 120.424 119.800 -0.085 0.000 2.030 481 Q HA -0.197 4.141 4.340 -0.003 0.000 0.204 481 Q C 2.125 178.068 176.000 -0.096 0.000 0.986 481 Q CA 1.809 57.574 55.803 -0.062 0.000 0.843 481 Q CB 0.006 28.733 28.738 -0.019 0.000 0.904 481 Q HN 0.322 nan 8.270 nan 0.000 0.420 482 M N -0.146 119.384 119.600 -0.117 0.000 2.117 482 M HA -0.190 4.289 4.480 -0.003 0.000 0.262 482 M C 2.177 178.373 176.300 -0.174 0.000 1.065 482 M CA 0.894 56.128 55.300 -0.110 0.000 1.114 482 M CB -0.287 32.279 32.600 -0.056 0.000 1.361 482 M HN 0.313 nan 8.290 nan 0.000 0.408 483 L N 0.665 121.672 121.223 -0.360 0.000 1.990 483 L HA -0.111 4.227 4.340 -0.003 0.000 0.213 483 L C 2.356 179.143 176.870 -0.139 0.000 1.072 483 L CA 2.393 57.032 54.840 -0.334 0.000 0.755 483 L CB -1.384 40.335 42.059 -0.566 0.000 0.889 483 L HN 0.278 nan 8.230 nan 0.000 0.432 484 G N -1.377 107.352 108.800 -0.118 0.000 2.440 484 G HA2 -0.281 3.677 3.960 -0.003 0.000 0.218 484 G HA3 -0.281 3.677 3.960 -0.003 0.000 0.218 484 G C 1.426 176.301 174.900 -0.042 0.000 1.154 484 G CA 0.930 45.999 45.100 -0.051 0.000 0.767 484 G HN 0.570 nan 8.290 nan 0.000 0.552 485 E N 0.257 120.426 120.200 -0.052 0.000 2.051 485 E HA -0.105 4.244 4.350 -0.003 0.000 0.192 485 E C 2.491 179.070 176.600 -0.036 0.000 0.991 485 E CA 1.051 57.427 56.400 -0.041 0.000 0.799 485 E CB -0.047 29.633 29.700 -0.034 0.000 0.748 485 E HN 0.298 nan 8.360 nan 0.000 0.449 486 E N 0.227 120.410 120.200 -0.028 0.000 2.204 486 E HA -0.125 4.223 4.350 -0.003 0.000 0.194 486 E C 1.972 178.576 176.600 0.007 0.000 0.989 486 E CA 0.671 57.070 56.400 -0.002 0.000 0.824 486 E CB -0.073 29.639 29.700 0.021 0.000 0.756 486 E HN 0.302 nan 8.360 nan 0.000 0.477 487 M N 0.687 120.293 119.600 0.010 0.000 2.159 487 M HA -0.128 4.350 4.480 -0.003 0.000 0.263 487 M C 1.928 178.159 176.300 -0.115 0.000 1.063 487 M CA 1.363 56.689 55.300 0.043 0.000 1.110 487 M CB -0.767 31.899 32.600 0.111 0.000 1.374 487 M HN 0.031 nan 8.290 nan 0.000 0.411 488 K N -0.308 120.016 120.400 -0.127 0.000 2.097 488 K HA -0.082 4.236 4.320 -0.003 0.000 0.206 488 K C 2.051 178.534 176.600 -0.194 0.000 1.049 488 K CA 1.124 57.292 56.287 -0.198 0.000 0.933 488 K CB -0.293 32.133 32.500 -0.123 0.000 0.717 488 K HN 0.152 nan 8.250 nan 0.000 0.442 489 V N 1.955 121.804 119.914 -0.109 0.000 2.295 489 V HA -0.252 3.866 4.120 -0.003 0.000 0.246 489 V C 2.209 178.256 176.094 -0.078 0.000 1.049 489 V CA 1.660 63.919 62.300 -0.069 0.000 1.024 489 V CB -0.433 31.383 31.823 -0.013 0.000 0.648 489 V HN 0.257 nan 8.190 nan 0.000 0.447 490 I N 0.595 121.121 120.570 -0.074 0.000 2.163 490 I HA -0.286 3.882 4.170 -0.003 0.000 0.243 490 I C 2.708 178.682 176.117 -0.238 0.000 1.085 490 I CA 1.639 62.893 61.300 -0.077 0.000 1.347 490 I CB -0.681 37.310 38.000 -0.015 0.000 1.044 490 I HN 0.294 nan 8.210 nan 0.000 0.408 491 A N -0.194 122.273 122.820 -0.588 0.000 1.908 491 A HA -0.286 4.033 4.320 -0.003 0.000 0.218 491 A C 2.505 179.856 177.584 -0.388 0.000 1.181 491 A CA 2.447 53.929 52.037 -0.926 0.000 0.627 491 A CB -0.924 17.261 19.000 -1.359 0.000 0.818 491 A HN 0.426 nan 8.150 nan 0.000 0.445 492 S N -0.730 114.812 115.700 -0.263 0.000 2.383 492 S HA -0.177 4.291 4.470 -0.003 0.000 0.227 492 S C 1.888 176.443 174.600 -0.076 0.000 1.026 492 S CA 1.628 59.743 58.200 -0.141 0.000 0.981 492 S CB -0.348 62.789 63.200 -0.106 0.000 0.818 492 S HN 0.664 nan 8.310 nan 0.000 0.472 493 E N 0.341 120.510 120.200 -0.052 0.000 2.072 493 E HA -0.016 4.332 4.350 -0.003 0.000 0.190 493 E C 2.011 178.619 176.600 0.014 0.000 0.982 493 E CA 1.203 57.611 56.400 0.012 0.000 0.803 493 E CB -0.144 29.605 29.700 0.081 0.000 0.755 493 E HN 0.490 nan 8.360 nan 0.000 0.453 494 L N -0.278 120.942 121.223 -0.005 0.000 2.341 494 L HA 0.138 4.476 4.340 -0.003 0.000 0.214 494 L C 1.044 177.934 176.870 0.034 0.000 1.115 494 L CA 0.320 55.177 54.840 0.030 0.000 0.820 494 L CB -0.350 41.739 42.059 0.050 0.000 0.944 494 L HN 0.181 nan 8.230 nan 0.000 0.452 495 G N -0.565 108.235 108.800 -0.001 0.000 2.712 495 G HA2 -0.183 3.776 3.960 -0.003 0.000 0.686 495 G HA3 -0.183 3.776 3.960 -0.003 0.000 0.686 495 G C 0.408 175.331 174.900 0.038 0.000 1.321 495 G CA -0.064 45.039 45.100 0.005 0.000 0.813 495 G HN 0.171 nan 8.290 nan 0.000 0.599 496 E N 0.038 120.254 120.200 0.027 0.000 2.077 496 E HA -0.097 4.251 4.350 -0.003 0.000 0.193 496 E C 2.116 178.784 176.600 0.112 0.000 0.989 496 E CA 2.205 58.640 56.400 0.059 0.000 0.800 496 E CB -0.542 29.176 29.700 0.029 0.000 0.746 496 E HN 0.865 nan 8.360 nan 0.000 0.452 497 E N -0.551 119.700 120.200 0.084 0.000 2.012 497 E HA -0.223 4.126 4.350 -0.003 0.000 0.197 497 E C 2.489 179.156 176.600 0.112 0.000 1.007 497 E CA 1.477 57.928 56.400 0.085 0.000 0.816 497 E CB -0.150 29.586 29.700 0.061 0.000 0.762 497 E HN 0.322 nan 8.360 nan 0.000 0.451 498 R N 0.719 121.290 120.500 0.117 0.000 2.103 498 R HA -0.197 4.142 4.340 -0.003 0.000 0.242 498 R C 2.042 178.470 176.300 0.214 0.000 1.142 498 R CA 1.560 57.747 56.100 0.145 0.000 0.960 498 R CB -0.989 29.390 30.300 0.133 0.000 0.858 498 R HN 0.189 nan 8.270 nan 0.000 0.439 499 F N 0.884 120.861 119.950 0.045 0.000 2.134 499 F HA -0.168 4.357 4.527 -0.003 0.000 0.299 499 F C 2.369 178.252 175.800 0.138 0.000 1.097 499 F CA 2.038 60.047 58.000 0.015 0.000 1.264 499 F CB -0.428 38.485 39.000 -0.146 0.000 1.001 499 F HN 0.256 nan 8.300 nan 0.000 0.479 500 S N -0.767 115.072 115.700 0.231 0.000 2.406 500 S HA -0.187 4.281 4.470 -0.003 0.000 0.228 500 S C 1.689 176.333 174.600 0.073 0.000 1.020 500 S CA 0.924 59.209 58.200 0.142 0.000 0.965 500 S CB -0.664 62.616 63.200 0.134 0.000 0.798 500 S HN 0.586 nan 8.310 nan 0.000 0.488 501 Q N 1.226 121.073 119.800 0.079 0.000 2.444 501 Q HA 0.235 4.573 4.340 -0.003 0.000 0.206 501 Q C 1.066 177.077 176.000 0.017 0.000 0.948 501 Q CA 0.391 56.222 55.803 0.046 0.000 0.946 501 Q CB 0.040 28.809 28.738 0.050 0.000 1.027 501 Q HN 0.706 nan 8.270 nan 0.000 0.513 502 G N 0.206 109.022 108.800 0.026 0.000 2.568 502 G HA2 0.332 4.290 3.960 -0.003 0.000 0.293 502 G HA3 0.332 4.290 3.960 -0.003 0.000 0.293 502 G C -0.145 174.638 174.900 -0.194 0.000 1.347 502 G CA -0.664 44.387 45.100 -0.081 0.000 1.039 502 G HN 0.107 nan 8.290 nan 0.000 0.523 503 R N -0.137 120.108 120.500 -0.424 0.000 2.865 503 R HA 0.230 4.568 4.340 -0.003 0.000 0.370 503 R C 0.396 176.468 176.300 -0.379 0.000 1.168 503 R CA -0.285 55.629 56.100 -0.311 0.000 1.058 503 R CB 0.106 30.266 30.300 -0.232 0.000 1.419 503 R HN 0.413 nan 8.270 nan 0.000 0.580 504 F N 0.763 120.543 119.950 -0.284 0.000 2.259 504 F HA -0.109 4.416 4.527 -0.003 0.000 0.298 504 F C 1.749 177.478 175.800 -0.117 0.000 1.088 504 F CA 1.124 58.960 58.000 -0.273 0.000 1.358 504 F CB 0.125 38.740 39.000 -0.640 0.000 1.040 504 F HN 0.062 nan 8.300 nan 0.000 0.505 505 D N 0.279 120.706 120.400 0.046 0.000 2.097 505 D HA -0.162 4.477 4.640 -0.003 0.000 0.195 505 D C 1.839 178.167 176.300 0.046 0.000 0.989 505 D CA 1.530 55.571 54.000 0.068 0.000 0.827 505 D CB -0.487 40.344 40.800 0.052 0.000 0.966 505 D HN 0.199 nan 8.370 nan 0.000 0.456 506 D N 0.415 120.819 120.400 0.006 0.000 2.144 506 D HA -0.090 4.549 4.640 -0.003 0.000 0.199 506 D C 1.980 178.290 176.300 0.016 0.000 0.984 506 D CA 1.159 55.163 54.000 0.008 0.000 0.834 506 D CB -0.284 40.508 40.800 -0.013 0.000 0.955 506 D HN 0.163 nan 8.370 nan 0.000 0.465 507 A N 1.282 124.096 122.820 -0.010 0.000 1.898 507 A HA -0.010 4.309 4.320 -0.003 0.000 0.216 507 A C 2.355 179.983 177.584 0.073 0.000 1.181 507 A CA 2.069 54.112 52.037 0.010 0.000 0.620 507 A CB -0.670 18.298 19.000 -0.053 0.000 0.819 507 A HN 0.236 nan 8.150 nan 0.000 0.442 508 A N -0.192 122.690 122.820 0.103 0.000 1.933 508 A HA -0.156 4.163 4.320 -0.003 0.000 0.218 508 A C 2.241 179.895 177.584 0.117 0.000 1.175 508 A CA 1.500 53.612 52.037 0.125 0.000 0.628 508 A CB -0.439 18.638 19.000 0.129 0.000 0.814 508 A HN 0.561 nan 8.150 nan 0.000 0.444 509 R N -1.249 119.306 120.500 0.092 0.000 2.066 509 R HA -0.088 4.251 4.340 -0.003 0.000 0.232 509 R C 2.113 178.465 176.300 0.087 0.000 1.131 509 R CA 1.391 57.543 56.100 0.086 0.000 0.955 509 R CB -0.568 29.771 30.300 0.065 0.000 0.851 509 R HN 0.472 nan 8.270 nan 0.000 0.432 510 L N 0.770 122.036 121.223 0.071 0.000 2.046 510 L HA -0.144 4.194 4.340 -0.003 0.000 0.208 510 L C 2.322 179.232 176.870 0.066 0.000 1.077 510 L CA 1.652 56.525 54.840 0.055 0.000 0.747 510 L CB -0.452 41.628 42.059 0.035 0.000 0.896 510 L HN 0.102 nan 8.230 nan 0.000 0.432 511 M N -0.420 119.240 119.600 0.099 0.000 2.082 511 M HA -0.235 4.243 4.480 -0.003 0.000 0.258 511 M C 2.212 178.637 176.300 0.209 0.000 1.069 511 M CA 1.946 57.335 55.300 0.148 0.000 1.102 511 M CB -0.717 32.010 32.600 0.213 0.000 1.336 511 M HN 0.417 nan 8.290 nan 0.000 0.404 512 E N -0.346 120.021 120.200 0.278 0.000 2.077 512 E HA -0.283 4.066 4.350 -0.003 0.000 0.193 512 E C 2.021 178.713 176.600 0.153 0.000 0.989 512 E CA 1.778 58.389 56.400 0.351 0.000 0.800 512 E CB -0.375 29.510 29.700 0.309 0.000 0.746 512 E HN 0.794 nan 8.360 nan 0.000 0.452 513 Q N 0.639 120.502 119.800 0.105 0.000 2.061 513 Q HA -0.176 4.162 4.340 -0.003 0.000 0.204 513 Q C 2.513 178.531 176.000 0.030 0.000 0.984 513 Q CA 2.350 58.190 55.803 0.062 0.000 0.846 513 Q CB -0.354 28.414 28.738 0.051 0.000 0.902 513 Q HN 0.521 nan 8.270 nan 0.000 0.421 514 I N -2.608 117.966 120.570 0.007 0.000 2.928 514 I HA -0.024 4.145 4.170 -0.003 0.000 0.266 514 I C 1.318 177.405 176.117 -0.050 0.000 1.234 514 I CA 1.113 62.393 61.300 -0.033 0.000 1.483 514 I CB -0.078 37.889 38.000 -0.056 0.000 1.097 514 I HN 0.000 nan 8.210 nan 0.000 0.455 515 T N 0.594 115.090 114.554 -0.097 0.000 3.033 515 T HA -0.015 4.333 4.350 -0.003 0.000 0.248 515 T C 1.810 176.428 174.700 -0.136 0.000 1.040 515 T CA 1.567 63.533 62.100 -0.224 0.000 1.133 515 T CB -0.116 68.338 68.868 -0.691 0.000 0.895 515 T HN 0.598 nan 8.240 nan 0.000 0.465 516 T N 0.991 115.484 114.554 -0.102 0.000 3.086 516 T HA 0.173 4.521 4.350 -0.003 0.000 0.250 516 T C 0.997 175.740 174.700 0.072 0.000 1.074 516 T CA -0.246 61.842 62.100 -0.021 0.000 0.988 516 T CB -0.396 68.499 68.868 0.044 0.000 0.988 516 T HN 0.321 nan 8.240 nan 0.000 0.530 517 S N 1.148 116.922 115.700 0.124 0.000 2.576 517 S HA 0.173 4.642 4.470 -0.003 0.000 0.276 517 S C 0.495 175.251 174.600 0.259 0.000 1.339 517 S CA -0.579 57.706 58.200 0.142 0.000 1.039 517 S CB 0.917 64.172 63.200 0.091 0.000 0.902 517 S HN 0.120 nan 8.310 nan 0.000 0.516 518 D N 1.295 121.808 120.400 0.189 0.000 2.097 518 D HA -0.092 4.547 4.640 -0.003 0.000 0.195 518 D C 1.028 177.565 176.300 0.396 0.000 0.989 518 D CA 1.421 55.559 54.000 0.230 0.000 0.827 518 D CB -0.382 40.495 40.800 0.129 0.000 0.966 518 D HN 0.944 nan 8.370 nan 0.000 0.456 519 E N 0.800 121.131 120.200 0.219 0.000 2.373 519 E HA 0.092 4.440 4.350 -0.003 0.000 0.267 519 E C -0.334 176.185 176.600 -0.135 0.000 1.032 519 E CA -0.586 55.857 56.400 0.071 0.000 0.889 519 E CB 1.035 30.722 29.700 -0.022 0.000 0.984 519 E HN -0.039 nan 8.360 nan 0.000 0.425 520 L N 5.371 126.234 121.223 -0.600 0.000 2.268 520 L HA 0.258 4.596 4.340 -0.003 0.000 0.289 520 L C -0.154 176.357 176.870 -0.599 0.000 1.064 520 L CA -0.464 53.681 54.840 -1.158 0.000 0.824 520 L CB 0.229 41.173 42.059 -1.857 0.000 1.202 520 L HN 0.608 nan 8.230 nan 0.000 0.433 521 I N 0.575 120.897 120.570 -0.414 0.000 2.836 521 I HA 0.184 4.352 4.170 -0.003 0.000 0.285 521 I C 0.382 176.307 176.117 -0.321 0.000 1.174 521 I CA -0.187 60.953 61.300 -0.266 0.000 1.405 521 I CB 0.619 38.532 38.000 -0.146 0.000 1.385 521 I HN 0.493 nan 8.210 nan 0.000 0.594 522 D N 3.763 123.973 120.400 -0.317 0.000 2.117 522 D HA 0.041 4.679 4.640 -0.003 0.000 0.198 522 D C -0.252 175.563 176.300 -0.808 0.000 0.982 522 D CA 1.987 55.614 54.000 -0.621 0.000 0.828 522 D CB -0.074 40.412 40.800 -0.522 0.000 0.967 522 D HN 0.477 nan 8.370 nan 0.000 0.464 523 F N -0.695 119.244 119.950 -0.019 0.000 2.588 523 F HA 0.159 4.684 4.527 -0.003 0.000 0.314 523 F C 0.647 176.431 175.800 -0.027 0.000 1.134 523 F CA -1.061 56.956 58.000 0.030 0.000 0.961 523 F CB 1.423 40.423 39.000 0.000 0.000 1.239 523 F HN -0.338 nan 8.300 nan 0.000 0.448 524 L N -0.264 121.003 121.223 0.073 0.000 2.291 524 L HA 0.051 4.390 4.340 -0.003 0.000 0.214 524 L C 1.829 178.627 176.870 -0.120 0.000 1.120 524 L CA 1.971 56.771 54.840 -0.067 0.000 0.799 524 L CB -1.676 40.280 42.059 -0.171 0.000 0.925 524 L HN 0.712 nan 8.230 nan 0.000 0.446 525 T N -2.569 111.945 114.554 -0.067 0.000 2.962 525 T HA -0.027 4.321 4.350 -0.003 0.000 0.270 525 T C 1.762 176.534 174.700 0.120 0.000 1.088 525 T CA 1.326 63.367 62.100 -0.098 0.000 1.127 525 T CB -0.663 68.252 68.868 0.079 0.000 0.883 525 T HN 0.440 nan 8.240 nan 0.000 0.493 526 L N 1.306 122.629 121.223 0.166 0.000 2.007 526 L HA 0.067 4.405 4.340 -0.003 0.000 0.205 526 L C 0.091 177.071 176.870 0.183 0.000 1.073 526 L CA 1.034 55.996 54.840 0.203 0.000 0.744 526 L CB -1.501 40.683 42.059 0.208 0.000 0.898 526 L HN 0.188 nan 8.230 nan 0.000 0.435 527 P HA -0.130 nan 4.420 nan 0.000 0.217 527 P C 1.588 178.960 177.300 0.120 0.000 1.150 527 P CA 1.866 65.021 63.100 0.091 0.000 0.832 527 P CB -0.206 31.520 31.700 0.045 0.000 0.787 528 G N -0.696 108.155 108.800 0.085 0.000 2.440 528 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.218 528 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.218 528 G C 1.587 176.798 174.900 0.519 0.000 1.154 528 G CA 0.457 45.642 45.100 0.143 0.000 0.767 528 G HN 0.177 nan 8.290 nan 0.000 0.552 529 Y N 1.684 122.208 120.300 0.374 0.000 2.333 529 Y HA -0.009 4.540 4.550 -0.003 0.000 0.290 529 Y C 2.807 178.826 175.900 0.198 0.000 1.144 529 Y CA 0.851 59.177 58.100 0.376 0.000 1.228 529 Y CB -0.202 38.424 38.460 0.277 0.000 0.985 529 Y HN 0.128 nan 8.280 nan 0.000 0.542 530 R N -0.388 120.204 120.500 0.154 0.000 2.193 530 R HA -0.121 4.217 4.340 -0.003 0.000 0.229 530 R C 1.842 178.151 176.300 0.017 0.000 1.110 530 R CA 1.374 57.481 56.100 0.012 0.000 0.988 530 R CB -0.337 29.986 30.300 0.039 0.000 0.871 530 R HN 0.370 nan 8.270 nan 0.000 0.458 531 L N 0.717 122.003 121.223 0.105 0.000 2.554 531 L HA 0.104 4.442 4.340 -0.003 0.000 0.226 531 L C 0.509 177.416 176.870 0.061 0.000 1.137 531 L CA 0.090 54.985 54.840 0.092 0.000 0.863 531 L CB -0.019 42.128 42.059 0.147 0.000 0.985 531 L HN 0.056 nan 8.230 nan 0.000 0.451 532 L N -0.337 120.911 121.223 0.042 0.000 2.343 532 L HA 0.525 4.863 4.340 -0.003 0.000 0.275 532 L C 0.822 177.678 176.870 -0.023 0.000 1.056 532 L CA -0.691 54.153 54.840 0.007 0.000 0.804 532 L CB 1.207 43.289 42.059 0.037 0.000 1.203 532 L HN -0.044 nan 8.230 nan 0.000 0.440 533 A N 0.000 122.836 122.820 0.026 0.000 2.254 533 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 533 A CA 0.000 52.070 52.037 0.055 0.000 0.836 533 A CB 0.000 19.031 19.000 0.052 0.000 0.831 533 A HN 0.000 nan 8.150 nan 0.000 0.486