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 1mx0_1_B DATA FIRST_RESID 4 DATA SEQUENCE KEKFTSLSPA EFFKRNPELA GFPNPARALY QTVRELIENS LDATDVHGIL DATA SEQUENCE PNIKITIDLI DDARQIYKVN VVDNGIGIPP QEVPNAFGRV LYSSKYVNRQ DATA SEQUENCE TRGXYGLGVK AAVLYSQXHQ DKPIEIETSP VNSKRIYTFK LKIDINKNEP DATA SEQUENCE IIVERGSVEN TRGFHGTSVA ISIPGDWPKA KSRIYEYIKR TYIITPYAEF DATA SEQUENCE IFKDPEGNVT YYPRLTNKIP KPPQEVKPHP YGVDREEIKI LINNLKRDYT DATA SEQUENCE IKEFLVNEFQ SIGDTTADKI LELAGLKPNK KVKNLTEEEI TRLVETFKKY DATA SEQUENCE EDFRSPSADS LSVIGEDLIE LGLKKIFNPD FAASITRKPK AYQGHPFIVE DATA SEQUENCE AGVAFGGSIP VGEEPIVLRY ANKIPLIYDE KSDVIWKVVE ELDWKRYGIE DATA SEQUENCE SDQYQXVVXV HLCSTKIPYK SAGKESIAEV EDIEKEIKNA LXEVARKLKQ DATA SEQUENCE YLSEK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.585 176.600 -0.025 0.000 0.988 4 K CA 0.000 56.287 56.287 0.000 0.000 0.838 4 K CB 0.000 32.510 32.500 0.016 0.000 1.064 5 E N 2.041 122.217 120.200 -0.040 0.000 2.376 5 E HA 0.117 4.466 4.350 -0.002 0.000 0.266 5 E C -0.561 175.961 176.600 -0.131 0.000 1.009 5 E CA 0.079 56.387 56.400 -0.154 0.000 0.902 5 E CB 0.791 30.333 29.700 -0.265 0.000 0.972 5 E HN 0.219 nan 8.360 nan 0.000 0.439 6 K N 2.671 122.958 120.400 -0.187 0.000 2.367 6 K HA 0.299 4.618 4.320 -0.002 0.000 0.263 6 K C -0.826 175.689 176.600 -0.142 0.000 1.000 6 K CA -0.343 55.903 56.287 -0.069 0.000 0.891 6 K CB 0.669 33.150 32.500 -0.030 0.000 1.117 6 K HN 0.259 nan 8.250 nan 0.000 0.443 7 F N 1.343 121.294 119.950 0.001 0.000 2.410 7 F HA 0.340 4.866 4.527 -0.002 0.000 0.348 7 F C 1.027 176.827 175.800 0.001 0.000 1.106 7 F CA 0.090 58.091 58.000 0.001 0.000 1.163 7 F CB 1.733 40.732 39.000 -0.001 0.000 1.129 7 F HN 0.324 nan 8.300 nan 0.000 0.516 8 T N 1.388 116.030 114.554 0.146 0.000 2.816 8 T HA 0.507 4.856 4.350 -0.002 0.000 0.299 8 T C -1.222 173.522 174.700 0.075 0.000 1.230 8 T CA -0.608 61.548 62.100 0.092 0.000 1.007 8 T CB 1.677 70.574 68.868 0.049 0.000 1.289 8 T HN 0.570 nan 8.240 nan 0.000 0.508 9 S N 1.360 117.093 115.700 0.054 0.000 2.568 9 S HA 0.838 5.307 4.470 -0.002 0.000 0.302 9 S C -1.199 173.422 174.600 0.034 0.000 1.082 9 S CA -0.725 57.499 58.200 0.039 0.000 1.009 9 S CB 0.498 63.717 63.200 0.031 0.000 1.069 9 S HN 0.603 nan 8.310 nan 0.000 0.500 10 L N 3.225 124.466 121.223 0.030 0.000 2.346 10 L HA 0.537 4.876 4.340 -0.002 0.000 0.274 10 L C 0.436 177.328 176.870 0.038 0.000 1.007 10 L CA -0.885 53.982 54.840 0.045 0.000 0.818 10 L CB 2.224 44.333 42.059 0.083 0.000 1.284 10 L HN 0.833 nan 8.230 nan 0.000 0.424 11 S N 1.375 117.108 115.700 0.054 0.000 2.603 11 S HA 0.313 4.782 4.470 -0.002 0.000 0.268 11 S C -1.953 172.707 174.600 0.099 0.000 1.317 11 S CA -1.017 57.220 58.200 0.061 0.000 1.012 11 S CB 1.183 64.421 63.200 0.063 0.000 0.926 11 S HN 0.420 nan 8.310 nan 0.000 0.539 12 P HA -0.072 nan 4.420 nan 0.000 0.216 12 P C 1.476 178.976 177.300 0.333 0.000 1.150 12 P CA 1.934 65.162 63.100 0.213 0.000 0.843 12 P CB -0.241 31.591 31.700 0.220 0.000 0.787 13 A N -0.084 122.872 122.820 0.227 0.000 1.898 13 A HA -0.203 4.116 4.320 -0.002 0.000 0.216 13 A C 2.155 179.839 177.584 0.167 0.000 1.181 13 A CA 1.499 53.658 52.037 0.203 0.000 0.620 13 A CB -1.156 17.913 19.000 0.115 0.000 0.819 13 A HN 0.163 nan 8.150 nan 0.000 0.442 14 E N -1.332 118.943 120.200 0.126 0.000 2.110 14 E HA -0.189 4.159 4.350 -0.002 0.000 0.193 14 E C 1.710 178.361 176.600 0.085 0.000 0.988 14 E CA 1.307 57.758 56.400 0.084 0.000 0.804 14 E CB -0.270 29.472 29.700 0.070 0.000 0.745 14 E HN 0.709 nan 8.360 nan 0.000 0.458 15 F N 0.277 120.194 119.950 -0.055 0.000 2.102 15 F HA -0.172 4.354 4.527 -0.002 0.000 0.298 15 F C 1.673 177.321 175.800 -0.253 0.000 1.105 15 F CA 1.319 59.203 58.000 -0.192 0.000 1.239 15 F CB -0.118 38.697 39.000 -0.310 0.000 0.991 15 F HN -0.092 nan 8.300 nan 0.000 0.474 16 F N 0.703 120.652 119.950 -0.002 0.000 2.456 16 F HA 0.020 4.546 4.527 -0.002 0.000 0.298 16 F C 2.245 177.973 175.800 -0.120 0.000 1.104 16 F CA 1.144 59.076 58.000 -0.113 0.000 1.435 16 F CB -0.617 38.395 39.000 0.019 0.000 1.078 16 F HN -0.014 nan 8.300 nan 0.000 0.546 17 K N 0.961 121.393 120.400 0.054 0.000 2.116 17 K HA -0.059 4.260 4.320 -0.002 0.000 0.203 17 K C 1.859 178.431 176.600 -0.047 0.000 1.052 17 K CA 1.341 57.631 56.287 0.004 0.000 0.952 17 K CB -0.271 32.233 32.500 0.006 0.000 0.729 17 K HN 0.064 nan 8.250 nan 0.000 0.446 18 R N 0.255 120.696 120.500 -0.100 0.000 2.148 18 R HA 0.099 4.438 4.340 -0.002 0.000 0.223 18 R C 0.027 176.234 176.300 -0.156 0.000 1.088 18 R CA 1.051 57.079 56.100 -0.119 0.000 0.985 18 R CB -0.043 30.178 30.300 -0.131 0.000 0.880 18 R HN 0.244 nan 8.270 nan 0.000 0.451 19 N N 0.244 118.801 118.700 -0.239 0.000 2.723 19 N HA 0.128 4.867 4.740 -0.002 0.000 0.290 19 N C -2.394 173.065 175.510 -0.086 0.000 1.882 19 N CA -1.028 51.883 53.050 -0.231 0.000 0.851 19 N CB 1.527 39.730 38.487 -0.474 0.000 1.234 19 N HN -0.028 nan 8.380 nan 0.000 0.491 20 P HA -0.108 nan 4.420 nan 0.000 0.218 20 P C 0.897 178.298 177.300 0.167 0.000 1.149 20 P CA 1.300 64.476 63.100 0.126 0.000 0.817 20 P CB 0.522 32.343 31.700 0.201 0.000 0.785 21 E N -0.331 119.928 120.200 0.098 0.000 2.171 21 E HA -0.165 4.184 4.350 -0.002 0.000 0.197 21 E C 1.842 178.476 176.600 0.056 0.000 0.997 21 E CA 0.739 57.174 56.400 0.059 0.000 0.810 21 E CB -1.175 28.535 29.700 0.017 0.000 0.738 21 E HN 0.109 nan 8.360 nan 0.000 0.467 22 L N -0.106 121.155 121.223 0.062 0.000 2.187 22 L HA -0.074 4.265 4.340 -0.002 0.000 0.213 22 L C 1.797 178.762 176.870 0.159 0.000 1.100 22 L CA 1.706 56.604 54.840 0.096 0.000 0.765 22 L CB -0.735 41.370 42.059 0.077 0.000 0.904 22 L HN 0.169 nan 8.230 nan 0.000 0.437 23 A N -2.209 120.733 122.820 0.202 0.000 2.465 23 A HA 0.548 4.867 4.320 -0.002 0.000 0.255 23 A C 1.420 179.104 177.584 0.166 0.000 1.274 23 A CA 0.479 52.622 52.037 0.177 0.000 0.920 23 A CB -0.214 18.878 19.000 0.154 0.000 1.033 23 A HN 0.483 nan 8.150 nan 0.000 0.516 24 G N -1.564 107.268 108.800 0.052 0.000 2.134 24 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.209 24 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.209 24 G C -0.082 174.541 174.900 -0.461 0.000 0.993 24 G CA 0.051 45.027 45.100 -0.206 0.000 0.669 24 G HN 0.451 nan 8.290 nan 0.000 0.519 25 F N 0.315 120.162 119.950 -0.173 0.000 2.679 25 F HA 0.347 4.873 4.527 -0.002 0.000 0.354 25 F C -1.020 174.690 175.800 -0.149 0.000 1.423 25 F CA -1.653 56.187 58.000 -0.267 0.000 1.141 25 F CB 1.378 40.168 39.000 -0.350 0.000 1.168 25 F HN -0.018 nan 8.300 nan 0.000 0.530 26 P HA -0.051 nan 4.420 nan 0.000 0.217 26 P C -0.469 176.853 177.300 0.037 0.000 1.154 26 P CA 1.256 64.361 63.100 0.008 0.000 0.841 26 P CB 0.186 31.852 31.700 -0.056 0.000 0.788 27 N N -3.742 114.947 118.700 -0.018 0.000 2.455 27 N HA 0.304 5.043 4.740 -0.002 0.000 0.278 27 N C -2.643 172.875 175.510 0.014 0.000 1.291 27 N CA -2.303 50.761 53.050 0.025 0.000 0.780 27 N CB 0.159 38.644 38.487 -0.004 0.000 1.520 27 N HN -0.349 nan 8.380 nan 0.000 0.486 28 P HA -0.178 nan 4.420 nan 0.000 0.216 28 P C 1.048 178.370 177.300 0.037 0.000 1.153 28 P CA 2.370 65.549 63.100 0.131 0.000 0.858 28 P CB -0.075 31.710 31.700 0.141 0.000 0.789 29 A N -0.131 122.692 122.820 0.005 0.000 1.865 29 A HA -0.232 4.087 4.320 -0.002 0.000 0.217 29 A C 2.360 179.907 177.584 -0.062 0.000 1.191 29 A CA 1.685 53.709 52.037 -0.021 0.000 0.623 29 A CB -1.184 17.803 19.000 -0.023 0.000 0.826 29 A HN 0.030 nan 8.150 nan 0.000 0.444 30 R N -0.847 119.569 120.500 -0.139 0.000 2.115 30 R HA -0.061 4.278 4.340 -0.002 0.000 0.230 30 R C 2.456 178.556 176.300 -0.334 0.000 1.111 30 R CA 1.013 56.950 56.100 -0.271 0.000 0.976 30 R CB -0.403 29.644 30.300 -0.421 0.000 0.870 30 R HN 0.542 nan 8.270 nan 0.000 0.445 31 A N 1.088 123.692 122.820 -0.360 0.000 1.908 31 A HA -0.189 4.130 4.320 -0.002 0.000 0.218 31 A C 2.017 179.443 177.584 -0.262 0.000 1.181 31 A CA 1.166 52.896 52.037 -0.511 0.000 0.627 31 A CB -0.444 18.295 19.000 -0.435 0.000 0.818 31 A HN 0.252 nan 8.150 nan 0.000 0.445 32 L N -1.670 119.500 121.223 -0.089 0.000 2.056 32 L HA -0.090 4.249 4.340 -0.002 0.000 0.207 32 L C 2.320 179.156 176.870 -0.056 0.000 1.078 32 L CA 2.337 57.160 54.840 -0.028 0.000 0.749 32 L CB -0.929 41.110 42.059 -0.033 0.000 0.901 32 L HN 0.550 nan 8.230 nan 0.000 0.433 33 Y N -0.146 120.042 120.300 -0.187 0.000 2.145 33 Y HA -0.313 4.236 4.550 -0.002 0.000 0.286 33 Y C 2.712 178.418 175.900 -0.324 0.000 1.145 33 Y CA 2.132 60.106 58.100 -0.210 0.000 1.148 33 Y CB -0.238 38.149 38.460 -0.122 0.000 0.981 33 Y HN 0.353 nan 8.280 nan 0.000 0.507 34 Q N 0.083 119.715 119.800 -0.279 0.000 2.124 34 Q HA -0.138 4.201 4.340 -0.002 0.000 0.202 34 Q C 2.092 177.852 176.000 -0.401 0.000 0.977 34 Q CA 2.530 58.042 55.803 -0.486 0.000 0.850 34 Q CB -0.527 27.703 28.738 -0.847 0.000 0.901 34 Q HN 0.513 nan 8.270 nan 0.000 0.429 35 T N -0.670 113.731 114.554 -0.255 0.000 2.777 35 T HA -0.079 4.270 4.350 -0.002 0.000 0.266 35 T C 1.758 176.373 174.700 -0.142 0.000 1.040 35 T CA 1.259 63.325 62.100 -0.058 0.000 1.141 35 T CB -0.316 68.599 68.868 0.078 0.000 0.868 35 T HN 0.087 nan 8.240 nan 0.000 0.444 36 V N 1.561 121.331 119.914 -0.240 0.000 2.287 36 V HA -0.202 3.917 4.120 -0.002 0.000 0.248 36 V C 2.710 178.541 176.094 -0.438 0.000 1.053 36 V CA 1.642 63.761 62.300 -0.301 0.000 1.027 36 V CB -0.549 31.058 31.823 -0.360 0.000 0.646 36 V HN 0.374 nan 8.190 nan 0.000 0.447 37 R N -0.277 119.799 120.500 -0.706 0.000 2.080 37 R HA -0.174 4.165 4.340 -0.002 0.000 0.236 37 R C 2.389 178.476 176.300 -0.355 0.000 1.137 37 R CA 1.743 57.345 56.100 -0.831 0.000 0.943 37 R CB -0.428 29.328 30.300 -0.906 0.000 0.846 37 R HN 0.545 nan 8.270 nan 0.000 0.431 38 E N 0.749 120.805 120.200 -0.241 0.000 2.085 38 E HA -0.184 4.165 4.350 -0.002 0.000 0.194 38 E C 2.175 178.753 176.600 -0.038 0.000 0.994 38 E CA 1.035 57.379 56.400 -0.094 0.000 0.801 38 E CB -0.220 29.467 29.700 -0.021 0.000 0.743 38 E HN 0.381 nan 8.360 nan 0.000 0.453 39 L N 0.275 121.476 121.223 -0.036 0.000 2.072 39 L HA -0.097 4.241 4.340 -0.002 0.000 0.205 39 L C 2.601 179.490 176.870 0.031 0.000 1.079 39 L CA 0.786 55.640 54.840 0.025 0.000 0.752 39 L CB -0.384 41.692 42.059 0.029 0.000 0.906 39 L HN 0.080 nan 8.230 nan 0.000 0.436 40 I N -0.025 120.539 120.570 -0.009 0.000 2.252 40 I HA -0.265 3.904 4.170 -0.002 0.000 0.245 40 I C 2.345 178.517 176.117 0.091 0.000 1.102 40 I CA 1.335 62.666 61.300 0.052 0.000 1.385 40 I CB -0.240 37.780 38.000 0.033 0.000 1.064 40 I HN 0.266 nan 8.210 nan 0.000 0.414 41 E N 0.699 120.940 120.200 0.067 0.000 2.204 41 E HA -0.194 4.155 4.350 -0.002 0.000 0.195 41 E C 1.814 178.452 176.600 0.062 0.000 0.990 41 E CA 0.936 57.383 56.400 0.078 0.000 0.821 41 E CB -0.085 29.651 29.700 0.060 0.000 0.750 41 E HN 0.439 nan 8.360 nan 0.000 0.477 42 N N 0.049 118.778 118.700 0.049 0.000 2.171 42 N HA -0.054 4.685 4.740 -0.002 0.000 0.184 42 N C 1.780 177.339 175.510 0.081 0.000 1.021 42 N CA 0.980 54.059 53.050 0.048 0.000 0.854 42 N CB -0.168 38.346 38.487 0.044 0.000 0.994 42 N HN -0.022 nan 8.380 nan 0.000 0.426 43 S N 1.031 116.792 115.700 0.102 0.000 2.383 43 S HA 0.058 4.527 4.470 -0.002 0.000 0.227 43 S C 2.098 176.773 174.600 0.125 0.000 1.026 43 S CA 0.489 58.759 58.200 0.117 0.000 0.981 43 S CB -0.179 63.097 63.200 0.127 0.000 0.818 43 S HN 0.235 nan 8.310 nan 0.000 0.472 44 L N 1.377 122.681 121.223 0.136 0.000 2.083 44 L HA -0.139 4.200 4.340 -0.002 0.000 0.209 44 L C 1.958 178.905 176.870 0.129 0.000 1.083 44 L CA 1.067 55.994 54.840 0.146 0.000 0.752 44 L CB -0.525 41.630 42.059 0.161 0.000 0.899 44 L HN 0.197 nan 8.230 nan 0.000 0.433 45 D N -0.030 120.433 120.400 0.106 0.000 2.224 45 D HA -0.085 4.554 4.640 -0.002 0.000 0.205 45 D C 2.089 178.478 176.300 0.147 0.000 0.965 45 D CA 1.241 55.297 54.000 0.094 0.000 0.852 45 D CB 0.138 40.972 40.800 0.057 0.000 0.947 45 D HN 0.288 nan 8.370 nan 0.000 0.494 46 A N 0.154 123.061 122.820 0.146 0.000 2.169 46 A HA 0.005 4.323 4.320 -0.002 0.000 0.212 46 A C 2.033 179.734 177.584 0.194 0.000 1.153 46 A CA 1.614 53.749 52.037 0.164 0.000 0.756 46 A CB -0.217 18.840 19.000 0.096 0.000 0.813 46 A HN 0.349 nan 8.150 nan 0.000 0.471 47 T N -1.825 112.836 114.554 0.179 0.000 3.391 47 T HA -0.005 4.344 4.350 -0.002 0.000 0.233 47 T C 1.503 176.299 174.700 0.161 0.000 0.960 47 T CA 0.827 63.026 62.100 0.165 0.000 1.342 47 T CB -0.782 68.166 68.868 0.133 0.000 1.124 47 T HN 0.349 nan 8.240 nan 0.000 0.396 48 D N 1.841 122.331 120.400 0.150 0.000 2.218 48 D HA -0.072 4.567 4.640 -0.002 0.000 0.204 48 D C 1.868 178.179 176.300 0.019 0.000 0.976 48 D CA 0.626 54.692 54.000 0.111 0.000 0.853 48 D CB -0.982 39.947 40.800 0.215 0.000 0.939 48 D HN 0.378 nan 8.370 nan 0.000 0.481 49 V N 0.193 120.102 119.914 -0.007 0.000 3.078 49 V HA -0.116 4.003 4.120 -0.002 0.000 0.265 49 V C 1.168 177.025 176.094 -0.395 0.000 1.122 49 V CA 1.147 63.333 62.300 -0.190 0.000 1.141 49 V CB -0.819 30.862 31.823 -0.237 0.000 0.735 49 V HN 0.450 nan 8.190 nan 0.000 0.498 50 H N -0.660 118.409 119.070 -0.003 0.000 2.662 50 H HA 0.332 4.887 4.556 -0.002 0.000 0.268 50 H C 1.710 177.023 175.328 -0.025 0.000 1.152 50 H CA 0.668 56.705 56.048 -0.018 0.000 1.072 50 H CB 0.797 30.547 29.762 -0.021 0.000 1.660 50 H HN 0.419 nan 8.280 nan 0.000 0.584 51 G N 1.791 110.611 108.800 0.032 0.000 2.160 51 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.244 51 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.244 51 G C 0.037 174.953 174.900 0.028 0.000 1.022 51 G CA 0.076 45.178 45.100 0.003 0.000 0.741 51 G HN 0.337 nan 8.290 nan 0.000 0.508 52 I N 0.623 121.233 120.570 0.067 0.000 2.377 52 I HA 0.371 4.540 4.170 -0.002 0.000 0.293 52 I C 0.912 177.092 176.117 0.105 0.000 0.987 52 I CA -1.075 60.279 61.300 0.089 0.000 1.185 52 I CB 1.470 39.545 38.000 0.125 0.000 1.341 52 I HN -0.051 nan 8.210 nan 0.000 0.455 53 L N 8.512 129.795 121.223 0.100 0.000 2.500 53 L HA 0.183 4.522 4.340 -0.002 0.000 0.272 53 L C -2.146 174.776 176.870 0.087 0.000 1.149 53 L CA -1.577 53.337 54.840 0.122 0.000 0.897 53 L CB -0.356 41.761 42.059 0.096 0.000 1.178 53 L HN 0.249 nan 8.230 nan 0.000 0.473 54 P HA 0.055 nan 4.420 nan 0.000 0.271 54 P C -0.729 176.496 177.300 -0.125 0.000 1.216 54 P CA -0.122 62.965 63.100 -0.021 0.000 0.771 54 P CB 0.531 32.198 31.700 -0.055 0.000 0.864 55 N N 3.580 122.235 118.700 -0.074 0.000 2.573 55 N HA 0.361 5.099 4.740 -0.002 0.000 0.262 55 N C -1.300 174.196 175.510 -0.023 0.000 1.029 55 N CA -0.273 52.739 53.050 -0.062 0.000 0.882 55 N CB 0.601 39.086 38.487 -0.003 0.000 1.204 55 N HN 0.304 nan 8.380 nan 0.000 0.519 56 I N 1.766 122.311 120.570 -0.042 0.000 2.465 56 I HA 0.312 4.481 4.170 -0.002 0.000 0.291 56 I C 0.026 176.258 176.117 0.191 0.000 1.014 56 I CA -0.725 60.638 61.300 0.104 0.000 1.093 56 I CB 2.289 40.414 38.000 0.208 0.000 1.267 56 I HN 0.095 nan 8.210 nan 0.000 0.431 57 K N 7.381 127.886 120.400 0.175 0.000 2.323 57 K HA 0.672 4.991 4.320 -0.002 0.000 0.259 57 K C -1.498 175.208 176.600 0.177 0.000 0.947 57 K CA -0.521 55.878 56.287 0.187 0.000 0.819 57 K CB 1.408 33.997 32.500 0.147 0.000 1.109 57 K HN 0.534 nan 8.250 nan 0.000 0.429 58 I N 3.436 124.135 120.570 0.216 0.000 2.418 58 I HA 0.233 4.402 4.170 -0.002 0.000 0.287 58 I C -0.364 175.923 176.117 0.283 0.000 1.008 58 I CA -0.531 60.889 61.300 0.200 0.000 1.104 58 I CB 2.130 40.195 38.000 0.109 0.000 1.264 58 I HN 0.653 nan 8.210 nan 0.000 0.438 59 T N 4.523 119.188 114.554 0.185 0.000 2.893 59 T HA 0.784 5.133 4.350 -0.002 0.000 0.293 59 T C -0.751 174.012 174.700 0.105 0.000 1.027 59 T CA -0.642 61.540 62.100 0.136 0.000 0.988 59 T CB 1.501 70.407 68.868 0.064 0.000 1.043 59 T HN 0.335 nan 8.240 nan 0.000 0.461 60 I N 2.709 123.311 120.570 0.054 0.000 2.439 60 I HA 0.427 4.596 4.170 -0.002 0.000 0.285 60 I C -0.918 175.183 176.117 -0.027 0.000 1.021 60 I CA -0.838 60.478 61.300 0.027 0.000 1.091 60 I CB 1.795 39.785 38.000 -0.017 0.000 1.242 60 I HN 0.638 nan 8.210 nan 0.000 0.439 61 D N 6.443 126.866 120.400 0.039 0.000 2.342 61 D HA 0.395 5.034 4.640 -0.002 0.000 0.243 61 D C -0.496 175.827 176.300 0.038 0.000 1.019 61 D CA -0.468 53.536 54.000 0.007 0.000 0.864 61 D CB 3.275 44.066 40.800 -0.015 0.000 1.315 61 D HN 0.342 nan 8.370 nan 0.000 0.468 62 L N 2.740 123.920 121.223 -0.071 0.000 2.313 62 L HA 0.228 4.567 4.340 -0.002 0.000 0.282 62 L C 1.371 178.126 176.870 -0.192 0.000 1.092 62 L CA -0.173 54.488 54.840 -0.298 0.000 0.831 62 L CB 0.497 42.383 42.059 -0.288 0.000 1.159 62 L HN 0.477 nan 8.230 nan 0.000 0.442 63 I N 0.072 120.527 120.570 -0.192 0.000 3.790 63 I HA 0.309 4.478 4.170 -0.002 0.000 0.305 63 I C 0.040 176.096 176.117 -0.103 0.000 1.253 63 I CA 0.130 61.366 61.300 -0.106 0.000 1.355 63 I CB 0.645 38.613 38.000 -0.054 0.000 1.137 63 I HN 0.410 nan 8.210 nan 0.000 0.435 64 D N 1.818 122.137 120.400 -0.136 0.000 2.476 64 D HA 0.120 4.759 4.640 -0.002 0.000 0.251 64 D C -0.160 176.066 176.300 -0.124 0.000 1.291 64 D CA -0.273 53.668 54.000 -0.098 0.000 0.939 64 D CB 1.372 42.134 40.800 -0.063 0.000 1.221 64 D HN 0.120 nan 8.370 nan 0.000 0.567 65 D N 2.345 122.685 120.400 -0.101 0.000 2.224 65 D HA -0.058 4.580 4.640 -0.002 0.000 0.205 65 D C 1.703 177.973 176.300 -0.050 0.000 0.965 65 D CA 0.533 54.478 54.000 -0.091 0.000 0.852 65 D CB 0.039 40.803 40.800 -0.060 0.000 0.947 65 D HN 0.423 nan 8.370 nan 0.000 0.494 66 A N 1.675 124.473 122.820 -0.037 0.000 1.898 66 A HA -0.116 4.203 4.320 -0.002 0.000 0.214 66 A C 2.049 179.626 177.584 -0.013 0.000 1.183 66 A CA 0.786 52.812 52.037 -0.018 0.000 0.622 66 A CB -0.326 18.666 19.000 -0.014 0.000 0.824 66 A HN 0.260 nan 8.150 nan 0.000 0.444 67 R N -1.205 119.282 120.500 -0.021 0.000 2.334 67 R HA 0.177 4.516 4.340 -0.002 0.000 0.216 67 R C -0.346 175.951 176.300 -0.004 0.000 0.905 67 R CA 0.125 56.220 56.100 -0.009 0.000 1.064 67 R CB 0.039 30.336 30.300 -0.006 0.000 1.046 67 R HN 0.319 nan 8.270 nan 0.000 0.508 68 Q N 1.029 120.811 119.800 -0.029 0.000 2.452 68 Q HA -0.149 4.190 4.340 -0.002 0.000 0.318 68 Q C -0.689 175.316 176.000 0.008 0.000 1.386 68 Q CA 0.842 56.632 55.803 -0.023 0.000 0.872 68 Q CB -1.111 27.698 28.738 0.118 0.000 1.151 68 Q HN 0.400 nan 8.270 nan 0.000 0.417 69 I N 0.926 121.443 120.570 -0.089 0.000 2.336 69 I HA 0.321 4.490 4.170 -0.002 0.000 0.292 69 I C 0.457 176.515 176.117 -0.098 0.000 0.991 69 I CA -0.459 60.848 61.300 0.011 0.000 1.227 69 I CB 0.544 38.551 38.000 0.012 0.000 1.366 69 I HN 0.045 nan 8.210 nan 0.000 0.466 70 Y N 4.246 124.590 120.300 0.073 0.000 2.487 70 Y HA 0.433 4.982 4.550 -0.002 0.000 0.337 70 Y C 0.440 176.375 175.900 0.057 0.000 1.076 70 Y CA -0.790 57.344 58.100 0.057 0.000 1.115 70 Y CB 2.067 40.573 38.460 0.076 0.000 1.235 70 Y HN 0.400 nan 8.280 nan 0.000 0.468 71 K N 2.127 122.638 120.400 0.185 0.000 2.235 71 K HA 0.636 4.955 4.320 -0.002 0.000 0.266 71 K C -1.782 174.890 176.600 0.121 0.000 0.980 71 K CA -0.494 55.867 56.287 0.122 0.000 0.849 71 K CB 0.984 33.524 32.500 0.067 0.000 1.098 71 K HN 0.521 nan 8.250 nan 0.000 0.445 72 V N 4.768 124.749 119.914 0.111 0.000 2.417 72 V HA 0.311 4.430 4.120 -0.002 0.000 0.291 72 V C -0.363 175.776 176.094 0.075 0.000 1.024 72 V CA -0.861 61.493 62.300 0.090 0.000 0.861 72 V CB 1.356 33.228 31.823 0.082 0.000 0.985 72 V HN 0.863 nan 8.190 nan 0.000 0.436 73 N N 3.371 122.115 118.700 0.072 0.000 2.346 73 N HA 0.669 5.407 4.740 -0.002 0.000 0.289 73 N C -1.868 173.690 175.510 0.079 0.000 1.027 73 N CA -0.344 52.747 53.050 0.069 0.000 0.864 73 N CB 2.317 40.840 38.487 0.061 0.000 1.370 73 N HN 0.413 nan 8.380 nan 0.000 0.481 74 V N 3.438 123.401 119.914 0.081 0.000 2.531 74 V HA 0.456 4.575 4.120 -0.002 0.000 0.301 74 V C -0.530 175.628 176.094 0.106 0.000 1.034 74 V CA -0.613 61.743 62.300 0.093 0.000 0.865 74 V CB 1.769 33.640 31.823 0.080 0.000 0.995 74 V HN 0.393 nan 8.190 nan 0.000 0.424 75 V N 4.505 124.489 119.914 0.117 0.000 2.604 75 V HA 0.707 4.826 4.120 -0.002 0.000 0.305 75 V C -0.700 175.468 176.094 0.123 0.000 1.043 75 V CA -0.585 61.791 62.300 0.126 0.000 0.888 75 V CB 2.080 33.979 31.823 0.126 0.000 0.995 75 V HN 1.090 nan 8.190 nan 0.000 0.429 76 D N 1.864 122.333 120.400 0.114 0.000 2.592 76 D HA 0.374 5.013 4.640 -0.002 0.000 0.263 76 D C -0.134 176.188 176.300 0.037 0.000 1.132 76 D CA -0.824 53.226 54.000 0.084 0.000 0.996 76 D CB 1.129 41.985 40.800 0.093 0.000 1.442 76 D HN 0.376 nan 8.370 nan 0.000 0.486 77 N N -0.486 118.215 118.700 0.001 0.000 2.321 77 N HA 0.229 4.968 4.740 -0.002 0.000 0.242 77 N C 0.574 176.104 175.510 0.034 0.000 1.141 77 N CA -0.496 52.482 53.050 -0.121 0.000 0.864 77 N CB 0.406 38.808 38.487 -0.142 0.000 1.100 77 N HN 0.507 nan 8.380 nan 0.000 0.510 78 G N 1.128 109.984 108.800 0.093 0.000 2.486 78 G HA2 0.257 4.216 3.960 -0.002 0.000 0.272 78 G HA3 0.257 4.216 3.960 -0.002 0.000 0.272 78 G C 1.117 176.110 174.900 0.154 0.000 1.426 78 G CA -0.349 44.836 45.100 0.141 0.000 1.058 78 G HN 0.328 nan 8.290 nan 0.000 0.531 79 I N -1.762 118.806 120.570 -0.004 0.000 3.291 79 I HA 0.334 4.503 4.170 -0.002 0.000 0.279 79 I C 1.213 177.293 176.117 -0.062 0.000 1.294 79 I CA 0.458 61.689 61.300 -0.114 0.000 1.428 79 I CB -1.056 36.749 38.000 -0.325 0.000 1.070 79 I HN 0.899 nan 8.210 nan 0.000 0.478 80 G N 2.152 110.947 108.800 -0.008 0.000 2.804 80 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.230 80 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.230 80 G C -0.852 174.067 174.900 0.031 0.000 1.386 80 G CA -0.058 45.059 45.100 0.028 0.000 0.875 80 G HN 0.336 nan 8.290 nan 0.000 0.557 81 I N 1.143 121.756 120.570 0.073 0.000 2.499 81 I HA 0.464 4.633 4.170 -0.002 0.000 0.288 81 I C -2.214 173.922 176.117 0.032 0.000 1.048 81 I CA -2.004 59.329 61.300 0.055 0.000 1.062 81 I CB 2.448 40.515 38.000 0.112 0.000 1.238 81 I HN 0.303 nan 8.210 nan 0.000 0.426 82 P HA 0.051 nan 4.420 nan 0.000 0.264 82 P C -2.022 175.225 177.300 -0.088 0.000 1.183 82 P CA -0.807 62.271 63.100 -0.038 0.000 0.763 82 P CB 0.051 31.736 31.700 -0.025 0.000 0.807 83 P HA -0.236 nan 4.420 nan 0.000 0.216 83 P C 1.455 178.714 177.300 -0.068 0.000 1.153 83 P CA 1.653 64.610 63.100 -0.237 0.000 0.858 83 P CB -0.325 30.958 31.700 -0.696 0.000 0.789 84 Q N -0.458 119.302 119.800 -0.066 0.000 2.437 84 Q HA -0.133 4.205 4.340 -0.002 0.000 0.210 84 Q C 1.152 177.125 176.000 -0.045 0.000 0.972 84 Q CA 1.385 57.172 55.803 -0.026 0.000 0.903 84 Q CB -0.657 28.075 28.738 -0.009 0.000 0.967 84 Q HN 0.301 nan 8.270 nan 0.000 0.486 85 E N 0.601 120.769 120.200 -0.053 0.000 2.472 85 E HA 0.068 4.417 4.350 -0.002 0.000 0.196 85 E C 2.058 178.607 176.600 -0.085 0.000 1.033 85 E CA 0.200 56.586 56.400 -0.024 0.000 0.886 85 E CB 0.352 30.079 29.700 0.045 0.000 0.944 85 E HN 0.169 nan 8.360 nan 0.000 0.492 86 V N 2.017 121.804 119.914 -0.212 0.000 2.295 86 V HA -0.183 3.936 4.120 -0.002 0.000 0.246 86 V C -0.715 175.241 176.094 -0.230 0.000 1.049 86 V CA 1.941 64.073 62.300 -0.280 0.000 1.024 86 V CB -1.469 29.824 31.823 -0.883 0.000 0.648 86 V HN 0.162 nan 8.190 nan 0.000 0.447 87 P HA -0.111 nan 4.420 nan 0.000 0.214 87 P C 1.316 178.521 177.300 -0.157 0.000 1.163 87 P CA 1.458 64.447 63.100 -0.185 0.000 0.883 87 P CB -0.136 31.487 31.700 -0.129 0.000 0.788 88 N N -0.463 118.074 118.700 -0.271 0.000 2.084 88 N HA -0.119 4.620 4.740 -0.002 0.000 0.190 88 N C 1.782 177.112 175.510 -0.298 0.000 1.030 88 N CA 1.644 54.388 53.050 -0.509 0.000 0.849 88 N CB -1.154 36.608 38.487 -1.208 0.000 1.012 88 N HN 0.041 nan 8.380 nan 0.000 0.423 89 A N -0.093 122.658 122.820 -0.115 0.000 1.940 89 A HA -0.085 4.234 4.320 -0.002 0.000 0.219 89 A C 1.600 179.001 177.584 -0.306 0.000 1.176 89 A CA 1.223 53.191 52.037 -0.115 0.000 0.631 89 A CB -0.637 18.210 19.000 -0.256 0.000 0.814 89 A HN 0.283 nan 8.150 nan 0.000 0.446 90 F N -1.818 118.092 119.950 -0.067 0.000 2.704 90 F HA 0.328 4.854 4.527 -0.002 0.000 0.304 90 F C 1.910 177.680 175.800 -0.050 0.000 1.094 90 F CA 0.534 58.503 58.000 -0.051 0.000 1.275 90 F CB 0.637 39.599 39.000 -0.063 0.000 1.073 90 F HN 0.266 nan 8.300 nan 0.000 0.586 91 G N -0.135 108.702 108.800 0.063 0.000 3.829 91 G HA2 0.175 4.134 3.960 -0.002 0.000 0.279 91 G HA3 0.175 4.134 3.960 -0.002 0.000 0.279 91 G C 0.001 174.891 174.900 -0.017 0.000 1.008 91 G CA -0.239 44.876 45.100 0.025 0.000 0.840 91 G HN 0.050 nan 8.290 nan 0.000 0.474 92 R N 1.156 121.634 120.500 -0.037 0.000 2.473 92 R HA 0.468 4.807 4.340 -0.002 0.000 0.303 92 R C -0.890 175.448 176.300 0.064 0.000 1.002 92 R CA -0.319 55.767 56.100 -0.023 0.000 0.884 92 R CB 1.724 31.937 30.300 -0.145 0.000 1.173 92 R HN -0.051 nan 8.270 nan 0.000 0.464 93 V N 6.518 126.481 119.914 0.083 0.000 2.585 93 V HA 0.032 4.151 4.120 -0.002 0.000 0.296 93 V C 1.092 177.288 176.094 0.171 0.000 1.035 93 V CA 0.228 62.594 62.300 0.109 0.000 1.084 93 V CB 0.541 32.447 31.823 0.138 0.000 0.953 93 V HN 0.931 nan 8.190 nan 0.000 0.483 94 L N 3.827 125.165 121.223 0.191 0.000 3.610 94 L HA -0.168 4.171 4.340 -0.002 0.000 0.425 94 L C -0.727 176.374 176.870 0.384 0.000 1.254 94 L CA 0.219 55.237 54.840 0.297 0.000 0.874 94 L CB -1.849 40.356 42.059 0.243 0.000 1.932 94 L HN 0.747 nan 8.230 nan 0.000 0.790 95 Y N 0.486 120.855 120.300 0.115 0.000 2.373 95 Y HA 0.719 5.268 4.550 -0.002 0.000 0.336 95 Y C -0.131 175.663 175.900 -0.177 0.000 0.979 95 Y CA -0.136 57.985 58.100 0.035 0.000 1.080 95 Y CB 2.021 40.478 38.460 -0.005 0.000 1.190 95 Y HN 0.132 nan 8.280 nan 0.000 0.446 96 S N 2.069 117.359 115.700 -0.683 0.000 2.552 96 S HA 0.348 4.817 4.470 -0.002 0.000 0.272 96 S C -0.279 173.922 174.600 -0.665 0.000 1.150 96 S CA -0.081 57.670 58.200 -0.747 0.000 0.849 96 S CB 0.865 63.283 63.200 -1.303 0.000 1.113 96 S HN 0.830 nan 8.310 nan 0.000 0.458 97 S N 1.947 117.392 115.700 -0.425 0.000 2.577 97 S HA 0.311 4.780 4.470 -0.002 0.000 0.219 97 S C 0.360 174.828 174.600 -0.219 0.000 0.962 97 S CA -0.296 57.743 58.200 -0.268 0.000 0.921 97 S CB -0.325 62.785 63.200 -0.151 0.000 0.789 97 S HN 0.635 nan 8.310 nan 0.000 0.497 98 K N 0.363 120.569 120.400 -0.323 0.000 2.593 98 K HA 0.294 4.613 4.320 -0.002 0.000 0.208 98 K C -0.363 176.175 176.600 -0.103 0.000 1.051 98 K CA -0.243 55.932 56.287 -0.188 0.000 1.111 98 K CB 0.056 32.460 32.500 -0.159 0.000 0.849 98 K HN 0.223 nan 8.250 nan 0.000 0.479 99 Y N 0.888 121.154 120.300 -0.057 0.000 2.544 99 Y HA -0.039 4.510 4.550 -0.002 0.000 0.286 99 Y C 1.287 177.173 175.900 -0.023 0.000 1.141 99 Y CA -0.967 57.111 58.100 -0.036 0.000 1.299 99 Y CB -0.327 38.108 38.460 -0.042 0.000 1.030 99 Y HN -0.103 nan 8.280 nan 0.000 0.543 100 V N -0.487 119.489 119.914 0.103 0.000 2.963 100 V HA 0.104 4.223 4.120 -0.002 0.000 0.306 100 V C 0.576 176.700 176.094 0.050 0.000 1.077 100 V CA -1.142 61.192 62.300 0.056 0.000 1.124 100 V CB 0.565 32.398 31.823 0.016 0.000 0.987 100 V HN 0.145 nan 8.190 nan 0.000 0.487 101 N N 3.465 122.190 118.700 0.041 0.000 2.498 101 N HA 0.252 4.991 4.740 -0.002 0.000 0.277 101 N C -0.306 175.223 175.510 0.032 0.000 1.208 101 N CA 0.376 53.457 53.050 0.053 0.000 1.029 101 N CB -0.671 37.838 38.487 0.037 0.000 1.403 101 N HN 0.895 nan 8.380 nan 0.000 0.500 102 R N 1.646 122.163 120.500 0.030 0.000 2.594 102 R HA 0.126 4.464 4.340 -0.002 0.000 0.265 102 R C -1.319 174.988 176.300 0.012 0.000 1.070 102 R CA -0.709 55.397 56.100 0.010 0.000 0.909 102 R CB 0.995 31.288 30.300 -0.013 0.000 1.243 102 R HN 0.415 nan 8.270 nan 0.000 0.455 103 Q N 3.061 122.870 119.800 0.014 0.000 2.307 103 Q HA 0.214 4.553 4.340 -0.002 0.000 0.261 103 Q C -1.155 174.854 176.000 0.015 0.000 1.051 103 Q CA 0.287 56.104 55.803 0.023 0.000 0.911 103 Q CB 0.755 29.515 28.738 0.036 0.000 1.227 103 Q HN 0.677 nan 8.270 nan 0.000 0.418 104 T N 0.536 115.099 114.554 0.015 0.000 2.896 104 T HA 0.412 4.761 4.350 -0.002 0.000 0.297 104 T C 0.576 175.297 174.700 0.035 0.000 1.108 104 T CA -0.993 61.117 62.100 0.017 0.000 1.004 104 T CB 1.451 70.314 68.868 -0.009 0.000 1.159 104 T HN 0.678 nan 8.240 nan 0.000 0.499 105 R N 0.789 121.320 120.500 0.052 0.000 2.083 105 R HA 0.100 4.439 4.340 -0.002 0.000 0.237 105 R C 1.600 177.912 176.300 0.021 0.000 1.137 105 R CA 1.531 57.672 56.100 0.068 0.000 0.951 105 R CB -0.762 29.584 30.300 0.078 0.000 0.851 105 R HN 0.788 nan 8.270 nan 0.000 0.434 109 G N 1.675 110.540 108.800 0.109 0.000 2.225 109 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.264 109 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.264 109 G C 0.408 175.338 174.900 0.051 0.000 1.060 109 G CA 0.982 46.068 45.100 -0.022 0.000 0.833 109 G HN 0.495 nan 8.290 nan 0.000 0.498 110 L N -1.660 119.582 121.223 0.031 0.000 2.746 110 L HA 0.547 4.886 4.340 -0.002 0.000 0.230 110 L C 2.484 179.312 176.870 -0.070 0.000 1.034 110 L CA 1.807 56.608 54.840 -0.066 0.000 0.922 110 L CB -0.668 41.281 42.059 -0.184 0.000 1.496 110 L HN 0.337 nan 8.230 nan 0.000 0.498 111 G N 0.369 109.164 108.800 -0.009 0.000 2.649 111 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.220 111 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.220 111 G C 1.516 176.437 174.900 0.035 0.000 1.189 111 G CA 1.687 46.802 45.100 0.025 0.000 0.777 111 G HN 0.297 nan 8.290 nan 0.000 0.602 112 V N 0.109 120.029 119.914 0.010 0.000 2.548 112 V HA -0.009 4.110 4.120 -0.002 0.000 0.249 112 V C 2.837 178.956 176.094 0.041 0.000 1.055 112 V CA 2.512 64.846 62.300 0.056 0.000 1.065 112 V CB -0.217 31.657 31.823 0.085 0.000 0.681 112 V HN 0.299 nan 8.190 nan 0.000 0.462 113 K N 0.641 121.036 120.400 -0.009 0.000 2.097 113 K HA 0.017 4.336 4.320 -0.002 0.000 0.206 113 K C 2.169 178.719 176.600 -0.083 0.000 1.049 113 K CA 1.495 57.770 56.287 -0.021 0.000 0.933 113 K CB -0.737 31.748 32.500 -0.025 0.000 0.717 113 K HN 0.536 nan 8.250 nan 0.000 0.442 114 A N 0.781 123.515 122.820 -0.144 0.000 1.902 114 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 114 A C 2.336 179.589 177.584 -0.552 0.000 1.181 114 A CA 1.982 53.834 52.037 -0.309 0.000 0.623 114 A CB -0.902 17.969 19.000 -0.216 0.000 0.818 114 A HN 0.301 nan 8.150 nan 0.000 0.443 115 A N -0.630 122.030 122.820 -0.267 0.000 1.933 115 A HA 0.029 4.348 4.320 -0.002 0.000 0.218 115 A C 2.225 179.776 177.584 -0.055 0.000 1.175 115 A CA 1.728 53.683 52.037 -0.138 0.000 0.628 115 A CB -0.846 18.258 19.000 0.173 0.000 0.814 115 A HN 0.373 nan 8.150 nan 0.000 0.444 116 V N 0.231 120.132 119.914 -0.021 0.000 2.307 116 V HA -0.254 3.865 4.120 -0.002 0.000 0.245 116 V C 2.565 178.648 176.094 -0.018 0.000 1.045 116 V CA 1.903 64.212 62.300 0.015 0.000 1.024 116 V CB -0.816 31.030 31.823 0.039 0.000 0.651 116 V HN 0.574 nan 8.190 nan 0.000 0.449 117 L N -1.213 119.974 121.223 -0.060 0.000 2.042 117 L HA -0.258 4.081 4.340 -0.002 0.000 0.210 117 L C 2.505 179.336 176.870 -0.066 0.000 1.076 117 L CA 2.225 57.028 54.840 -0.061 0.000 0.749 117 L CB -0.727 41.295 42.059 -0.060 0.000 0.893 117 L HN 0.401 nan 8.230 nan 0.000 0.432 118 Y N -0.044 120.108 120.300 -0.247 0.000 2.242 118 Y HA -0.267 4.282 4.550 -0.002 0.000 0.291 118 Y C 2.968 178.862 175.900 -0.009 0.000 1.137 118 Y CA 1.613 59.620 58.100 -0.154 0.000 1.181 118 Y CB -0.150 38.145 38.460 -0.276 0.000 0.989 118 Y HN 0.110 nan 8.280 nan 0.000 0.527 119 S N -0.051 115.696 115.700 0.079 0.000 2.351 119 S HA -0.197 4.272 4.470 -0.002 0.000 0.220 119 S C 1.114 175.691 174.600 -0.039 0.000 1.035 119 S CA 0.962 59.193 58.200 0.051 0.000 1.031 119 S CB -0.449 62.799 63.200 0.080 0.000 0.928 119 S HN 0.617 nan 8.310 nan 0.000 0.433 123 Q N 0.484 120.289 119.800 0.008 0.000 2.737 123 Q HA 0.385 4.724 4.340 -0.002 0.000 0.307 123 Q C -0.779 175.219 176.000 -0.003 0.000 0.905 123 Q CA -0.376 55.435 55.803 0.013 0.000 0.753 123 Q CB 0.897 29.654 28.738 0.032 0.000 1.463 123 Q HN -0.017 nan 8.270 nan 0.000 0.455 124 D N -1.641 118.761 120.400 0.002 0.000 2.433 124 D HA 0.188 4.827 4.640 -0.002 0.000 0.211 124 D C -0.382 175.920 176.300 0.004 0.000 1.114 124 D CA -0.328 53.671 54.000 -0.002 0.000 0.837 124 D CB 0.444 41.241 40.800 -0.004 0.000 0.984 124 D HN 0.165 nan 8.370 nan 0.000 0.505 125 K N 2.023 122.429 120.400 0.011 0.000 2.368 125 K HA 0.280 4.599 4.320 -0.002 0.000 0.282 125 K C -2.357 174.254 176.600 0.018 0.000 1.035 125 K CA -1.796 54.500 56.287 0.015 0.000 0.973 125 K CB 0.535 33.047 32.500 0.020 0.000 0.957 125 K HN 0.138 nan 8.250 nan 0.000 0.474 126 P HA 0.191 nan 4.420 nan 0.000 0.274 126 P C 0.219 177.531 177.300 0.021 0.000 1.231 126 P CA -0.527 62.585 63.100 0.019 0.000 0.790 126 P CB 0.543 32.256 31.700 0.020 0.000 0.951 127 I N 1.165 121.747 120.570 0.020 0.000 2.692 127 I HA 0.057 4.226 4.170 -0.002 0.000 0.284 127 I C -0.097 176.010 176.117 -0.017 0.000 1.159 127 I CA 0.024 61.330 61.300 0.009 0.000 1.423 127 I CB 0.424 38.431 38.000 0.011 0.000 1.380 127 I HN 0.330 nan 8.210 nan 0.000 0.580 128 E N 7.727 127.910 120.200 -0.027 0.000 2.158 128 E HA 0.507 4.856 4.350 -0.002 0.000 0.271 128 E C -1.231 175.320 176.600 -0.081 0.000 0.911 128 E CA -0.556 55.827 56.400 -0.027 0.000 0.767 128 E CB 2.226 31.925 29.700 -0.002 0.000 1.120 128 E HN 0.478 nan 8.360 nan 0.000 0.405 129 I N 2.448 122.972 120.570 -0.076 0.000 2.439 129 I HA 0.190 4.359 4.170 -0.002 0.000 0.285 129 I C -0.411 175.745 176.117 0.066 0.000 1.021 129 I CA -0.314 60.908 61.300 -0.129 0.000 1.091 129 I CB 1.685 39.434 38.000 -0.419 0.000 1.242 129 I HN 0.358 nan 8.210 nan 0.000 0.439 130 E N 4.130 124.384 120.200 0.090 0.000 2.176 130 E HA 0.574 4.923 4.350 -0.002 0.000 0.267 130 E C -0.901 175.850 176.600 0.252 0.000 0.893 130 E CA -0.549 55.956 56.400 0.175 0.000 0.761 130 E CB 2.647 32.422 29.700 0.126 0.000 1.133 130 E HN 0.451 nan 8.360 nan 0.000 0.409 131 T N 0.888 115.637 114.554 0.324 0.000 2.900 131 T HA 0.392 4.741 4.350 -0.002 0.000 0.303 131 T C -1.442 173.475 174.700 0.363 0.000 1.142 131 T CA -0.545 61.742 62.100 0.312 0.000 1.007 131 T CB 1.693 70.708 68.868 0.246 0.000 1.156 131 T HN 0.243 nan 8.240 nan 0.000 0.490 132 S N 4.202 120.017 115.700 0.192 0.000 2.746 132 S HA 0.591 5.060 4.470 -0.002 0.000 0.273 132 S C -2.806 171.816 174.600 0.037 0.000 1.172 132 S CA -1.159 57.133 58.200 0.153 0.000 1.116 132 S CB 0.829 64.101 63.200 0.120 0.000 1.057 132 S HN 0.480 nan 8.310 nan 0.000 0.483 133 P HA 0.030 nan 4.420 nan 0.000 0.270 133 P C 0.889 178.198 177.300 0.016 0.000 1.227 133 P CA -0.339 62.789 63.100 0.047 0.000 0.788 133 P CB 0.457 32.199 31.700 0.069 0.000 0.926 134 V N 0.262 120.149 119.914 -0.045 0.000 3.244 134 V HA -0.212 3.906 4.120 -0.002 0.000 0.273 134 V C 1.593 177.667 176.094 -0.034 0.000 1.180 134 V CA 2.101 64.345 62.300 -0.094 0.000 1.182 134 V CB -1.804 29.913 31.823 -0.177 0.000 0.796 134 V HN 0.680 nan 8.190 nan 0.000 0.543 135 N N -1.656 117.053 118.700 0.015 0.000 3.048 135 N HA 0.054 4.793 4.740 -0.002 0.000 0.225 135 N C 1.027 176.573 175.510 0.059 0.000 1.103 135 N CA 0.275 53.345 53.050 0.032 0.000 1.182 135 N CB -0.266 38.239 38.487 0.030 0.000 1.553 135 N HN 0.191 nan 8.380 nan 0.000 0.584 136 S N 0.493 116.245 115.700 0.087 0.000 2.611 136 S HA 0.057 4.526 4.470 -0.002 0.000 0.252 136 S C 1.102 175.742 174.600 0.067 0.000 1.369 136 S CA -0.188 58.064 58.200 0.085 0.000 0.975 136 S CB 0.288 63.562 63.200 0.124 0.000 0.937 136 S HN 0.536 nan 8.310 nan 0.000 0.584 137 K N 0.341 120.766 120.400 0.040 0.000 2.458 137 K HA 0.154 4.473 4.320 -0.002 0.000 0.194 137 K C -0.052 176.534 176.600 -0.022 0.000 1.024 137 K CA 0.154 56.452 56.287 0.019 0.000 1.108 137 K CB 0.169 32.675 32.500 0.009 0.000 0.846 137 K HN 0.175 nan 8.250 nan 0.000 0.518 138 R N 1.348 121.812 120.500 -0.060 0.000 2.532 138 R HA 0.470 4.809 4.340 -0.002 0.000 0.295 138 R C -0.255 175.894 176.300 -0.251 0.000 0.968 138 R CA -0.657 55.285 56.100 -0.263 0.000 0.916 138 R CB 1.451 31.433 30.300 -0.531 0.000 1.124 138 R HN 0.082 nan 8.270 nan 0.000 0.463 139 I N 3.698 124.103 120.570 -0.275 0.000 2.362 139 I HA 0.287 4.456 4.170 -0.002 0.000 0.289 139 I C -0.739 175.234 176.117 -0.240 0.000 0.994 139 I CA -0.819 60.432 61.300 -0.082 0.000 1.158 139 I CB 1.019 39.034 38.000 0.024 0.000 1.315 139 I HN 0.367 nan 8.210 nan 0.000 0.451 140 Y N 3.627 123.995 120.300 0.113 0.000 2.342 140 Y HA 0.421 4.970 4.550 -0.002 0.000 0.334 140 Y C 0.851 176.771 175.900 0.034 0.000 1.067 140 Y CA -0.788 57.331 58.100 0.032 0.000 1.128 140 Y CB 1.674 40.205 38.460 0.117 0.000 1.200 140 Y HN 0.471 nan 8.280 nan 0.000 0.464 141 T N 0.211 114.762 114.554 -0.006 0.000 2.823 141 T HA 0.770 5.119 4.350 -0.002 0.000 0.279 141 T C -1.002 173.570 174.700 -0.213 0.000 0.998 141 T CA -0.758 61.334 62.100 -0.013 0.000 0.994 141 T CB 0.866 69.707 68.868 -0.046 0.000 0.960 141 T HN 0.357 nan 8.240 nan 0.000 0.448 142 F N 0.466 120.421 119.950 0.008 0.000 2.588 142 F HA 0.622 5.148 4.527 -0.002 0.000 0.310 142 F C 0.259 176.036 175.800 -0.039 0.000 1.082 142 F CA -1.082 56.911 58.000 -0.012 0.000 0.929 142 F CB 2.662 41.643 39.000 -0.032 0.000 1.254 142 F HN 0.410 nan 8.300 nan 0.000 0.455 143 K N 2.662 123.165 120.400 0.172 0.000 2.397 143 K HA 0.743 5.062 4.320 -0.002 0.000 0.253 143 K C -1.777 174.882 176.600 0.100 0.000 0.932 143 K CA -0.867 55.474 56.287 0.090 0.000 0.795 143 K CB 2.508 35.035 32.500 0.046 0.000 1.159 143 K HN 0.290 nan 8.250 nan 0.000 0.424 144 L N 2.118 123.377 121.223 0.060 0.000 2.393 144 L HA 0.522 4.861 4.340 -0.002 0.000 0.260 144 L C -0.857 176.035 176.870 0.036 0.000 1.002 144 L CA -0.587 54.285 54.840 0.054 0.000 0.818 144 L CB 2.072 44.155 42.059 0.040 0.000 1.369 144 L HN 0.516 nan 8.230 nan 0.000 0.412 145 K N 1.819 122.238 120.400 0.032 0.000 2.443 145 K HA 0.690 5.009 4.320 -0.002 0.000 0.251 145 K C -1.323 175.289 176.600 0.020 0.000 0.972 145 K CA -0.730 55.571 56.287 0.022 0.000 0.833 145 K CB 2.654 35.163 32.500 0.015 0.000 1.317 145 K HN 0.395 nan 8.250 nan 0.000 0.441 146 I N 1.366 121.945 120.570 0.016 0.000 2.359 146 I HA 0.083 4.252 4.170 -0.002 0.000 0.294 146 I C -0.273 175.850 176.117 0.011 0.000 0.987 146 I CA -0.543 60.766 61.300 0.014 0.000 1.225 146 I CB 1.259 39.270 38.000 0.018 0.000 1.366 146 I HN 0.505 nan 8.210 nan 0.000 0.466 147 D N 7.336 127.743 120.400 0.011 0.000 2.393 147 D HA 0.092 4.731 4.640 -0.002 0.000 0.232 147 D C 1.006 177.316 176.300 0.017 0.000 1.192 147 D CA -0.262 53.744 54.000 0.011 0.000 0.882 147 D CB 0.970 41.776 40.800 0.010 0.000 1.038 147 D HN 0.603 nan 8.370 nan 0.000 0.499 148 I N 2.271 122.851 120.570 0.017 0.000 2.439 148 I HA -0.116 4.053 4.170 -0.002 0.000 0.251 148 I C 1.707 177.844 176.117 0.033 0.000 1.139 148 I CA 0.617 61.935 61.300 0.029 0.000 1.438 148 I CB -0.192 37.822 38.000 0.024 0.000 1.085 148 I HN 0.241 nan 8.210 nan 0.000 0.427 149 N N 1.889 120.603 118.700 0.024 0.000 2.166 149 N HA -0.213 4.526 4.740 -0.002 0.000 0.186 149 N C 1.685 177.211 175.510 0.028 0.000 1.019 149 N CA 1.518 54.583 53.050 0.025 0.000 0.856 149 N CB 0.041 38.538 38.487 0.017 0.000 0.993 149 N HN 0.491 nan 8.380 nan 0.000 0.426 150 K N 0.292 120.707 120.400 0.024 0.000 2.352 150 K HA 0.046 4.365 4.320 -0.002 0.000 0.194 150 K C 0.137 176.754 176.600 0.029 0.000 1.038 150 K CA -0.097 56.204 56.287 0.023 0.000 1.023 150 K CB 0.201 32.710 32.500 0.016 0.000 0.840 150 K HN 0.120 nan 8.250 nan 0.000 0.519 151 N N 2.175 120.895 118.700 0.035 0.000 2.727 151 N HA -0.194 4.545 4.740 -0.002 0.000 0.251 151 N C -1.706 173.816 175.510 0.020 0.000 1.040 151 N CA 0.795 53.870 53.050 0.042 0.000 0.712 151 N CB -1.004 37.522 38.487 0.064 0.000 0.912 151 N HN 0.327 nan 8.380 nan 0.000 0.545 152 E N -0.356 119.848 120.200 0.007 0.000 2.340 152 E HA 0.474 4.823 4.350 -0.002 0.000 0.273 152 E C -2.606 173.986 176.600 -0.013 0.000 0.891 152 E CA -2.106 54.286 56.400 -0.013 0.000 0.757 152 E CB 1.770 31.464 29.700 -0.010 0.000 1.231 152 E HN 0.124 nan 8.360 nan 0.000 0.439 153 P HA 0.144 nan 4.420 nan 0.000 0.271 153 P C -0.682 176.618 177.300 0.001 0.000 1.218 153 P CA 0.164 63.255 63.100 -0.016 0.000 0.780 153 P CB 0.590 32.266 31.700 -0.040 0.000 0.901 154 I N 3.039 123.618 120.570 0.015 0.000 2.389 154 I HA 0.326 4.495 4.170 -0.002 0.000 0.288 154 I C 0.235 176.378 176.117 0.043 0.000 0.999 154 I CA -0.743 60.571 61.300 0.024 0.000 1.129 154 I CB 1.205 39.217 38.000 0.019 0.000 1.288 154 I HN 0.123 nan 8.210 nan 0.000 0.444 155 I N 6.954 127.559 120.570 0.059 0.000 2.322 155 I HA 0.106 4.275 4.170 -0.002 0.000 0.292 155 I C 0.919 177.078 176.117 0.069 0.000 1.060 155 I CA -0.015 61.342 61.300 0.096 0.000 1.309 155 I CB 1.135 39.215 38.000 0.134 0.000 1.415 155 I HN 0.451 nan 8.210 nan 0.000 0.492 156 V N 5.365 125.319 119.914 0.066 0.000 2.355 156 V HA -0.040 4.078 4.120 -0.002 0.000 0.224 156 V C 0.890 177.005 176.094 0.036 0.000 1.073 156 V CA 0.865 63.190 62.300 0.041 0.000 1.059 156 V CB -0.140 31.703 31.823 0.033 0.000 0.678 156 V HN 0.694 nan 8.190 nan 0.000 0.479 157 E N -0.166 120.054 120.200 0.033 0.000 2.277 157 E HA 0.492 4.841 4.350 -0.002 0.000 0.274 157 E C -0.233 176.343 176.600 -0.040 0.000 1.022 157 E CA -0.475 55.924 56.400 -0.002 0.000 0.853 157 E CB 0.963 30.655 29.700 -0.013 0.000 1.086 157 E HN 0.222 nan 8.360 nan 0.000 0.397 158 R N 1.993 122.425 120.500 -0.114 0.000 2.508 158 R HA 0.558 4.897 4.340 -0.002 0.000 0.283 158 R C -1.434 174.732 176.300 -0.222 0.000 1.120 158 R CA -0.374 55.560 56.100 -0.277 0.000 0.958 158 R CB 1.426 31.608 30.300 -0.198 0.000 1.215 158 R HN 0.682 nan 8.270 nan 0.000 0.427 159 G N 0.721 109.355 108.800 -0.277 0.000 2.623 159 G HA2 0.502 4.460 3.960 -0.002 0.000 0.290 159 G HA3 0.502 4.460 3.960 -0.002 0.000 0.290 159 G C -1.629 173.188 174.900 -0.138 0.000 1.437 159 G CA -0.439 44.568 45.100 -0.156 0.000 0.798 159 G HN 0.583 nan 8.290 nan 0.000 0.488 160 S N -1.648 113.979 115.700 -0.122 0.000 2.541 160 S HA 0.838 5.307 4.470 -0.002 0.000 0.271 160 S C -0.443 174.055 174.600 -0.168 0.000 1.133 160 S CA -0.117 57.960 58.200 -0.204 0.000 0.876 160 S CB 1.443 64.431 63.200 -0.354 0.000 1.105 160 S HN 2.128 nan 8.310 nan 0.000 0.470 161 V N -1.066 118.738 119.914 -0.183 0.000 3.164 161 V HA 0.743 4.862 4.120 -0.002 0.000 0.313 161 V C -0.377 175.636 176.094 -0.135 0.000 1.188 161 V CA -1.053 61.169 62.300 -0.130 0.000 1.058 161 V CB 1.491 33.253 31.823 -0.103 0.000 1.110 161 V HN 1.126 nan 8.190 nan 0.000 0.453 162 E N 0.496 120.642 120.200 -0.091 0.000 2.249 162 E HA 0.304 4.653 4.350 -0.002 0.000 0.280 162 E C 0.250 176.819 176.600 -0.053 0.000 1.016 162 E CA 0.204 56.563 56.400 -0.068 0.000 0.830 162 E CB 1.472 31.145 29.700 -0.046 0.000 1.081 162 E HN 0.918 nan 8.360 nan 0.000 0.395 163 N N 2.971 121.656 118.700 -0.025 0.000 2.511 163 N HA 0.034 4.773 4.740 -0.002 0.000 0.190 163 N C 0.856 176.375 175.510 0.016 0.000 1.037 163 N CA 1.086 54.136 53.050 0.001 0.000 0.895 163 N CB -0.211 38.324 38.487 0.080 0.000 1.149 163 N HN 0.668 nan 8.380 nan 0.000 0.437 164 T N -2.489 112.084 114.554 0.032 0.000 4.543 164 T HA -0.237 4.112 4.350 -0.002 0.000 0.313 164 T C 1.107 175.831 174.700 0.039 0.000 1.051 164 T CA 2.626 64.743 62.100 0.029 0.000 2.160 164 T CB -2.549 66.325 68.868 0.010 0.000 1.904 164 T HN 0.865 nan 8.240 nan 0.000 0.924 165 R N -0.127 120.412 120.500 0.064 0.000 1.904 165 R HA 0.809 5.148 4.340 -0.002 0.000 0.178 165 R C 2.250 178.604 176.300 0.089 0.000 1.718 165 R CA 1.364 57.505 56.100 0.069 0.000 1.331 165 R CB -0.461 29.883 30.300 0.072 0.000 1.089 165 R HN 2.054 nan 8.270 nan 0.000 0.479 166 G N -0.586 108.294 108.800 0.133 0.000 4.571 166 G HA2 0.202 4.161 3.960 -0.002 0.000 0.226 166 G HA3 0.202 4.161 3.960 -0.002 0.000 0.226 166 G C -0.545 174.457 174.900 0.170 0.000 1.529 166 G CA -0.078 45.104 45.100 0.136 0.000 1.161 166 G HN 0.643 nan 8.290 nan 0.000 0.572 167 F N 3.577 123.548 119.950 0.036 0.000 2.413 167 F HA 0.675 5.201 4.527 -0.002 0.000 0.359 167 F C 0.311 176.141 175.800 0.050 0.000 1.122 167 F CA -1.289 56.706 58.000 -0.007 0.000 1.160 167 F CB 0.147 39.141 39.000 -0.010 0.000 1.146 167 F HN 0.378 nan 8.300 nan 0.000 0.514 168 H N 3.557 122.302 119.070 -0.542 0.000 2.495 168 H HA 0.946 5.501 4.556 -0.002 0.000 0.348 168 H C -0.046 174.850 175.328 -0.720 0.000 1.113 168 H CA -0.634 55.051 56.048 -0.606 0.000 1.195 168 H CB 1.641 31.254 29.762 -0.248 0.000 1.521 168 H HN 0.935 nan 8.280 nan 0.000 0.509 169 G N 0.647 109.103 108.800 -0.573 0.000 2.350 169 G HA2 0.389 4.348 3.960 -0.002 0.000 0.282 169 G HA3 0.389 4.348 3.960 -0.002 0.000 0.282 169 G C -1.432 173.397 174.900 -0.119 0.000 1.314 169 G CA -0.458 44.465 45.100 -0.296 0.000 0.915 169 G HN 0.824 nan 8.290 nan 0.000 0.499 170 T N -0.160 114.428 114.554 0.056 0.000 2.933 170 T HA 0.690 5.039 4.350 -0.002 0.000 0.305 170 T C -0.667 174.135 174.700 0.170 0.000 1.092 170 T CA 0.032 62.220 62.100 0.147 0.000 1.008 170 T CB 1.663 70.623 68.868 0.153 0.000 1.102 170 T HN 1.206 nan 8.240 nan 0.000 0.469 171 S N 1.879 117.680 115.700 0.168 0.000 2.473 171 S HA 0.788 5.257 4.470 -0.002 0.000 0.307 171 S C -1.001 173.634 174.600 0.058 0.000 1.094 171 S CA -0.474 57.798 58.200 0.121 0.000 1.070 171 S CB 0.670 63.940 63.200 0.117 0.000 1.019 171 S HN 0.514 nan 8.310 nan 0.000 0.480 172 V N 3.294 123.240 119.914 0.054 0.000 2.638 172 V HA 0.881 5.000 4.120 -0.002 0.000 0.306 172 V C -0.241 175.872 176.094 0.032 0.000 1.052 172 V CA -0.610 61.695 62.300 0.008 0.000 0.885 172 V CB 1.508 33.372 31.823 0.069 0.000 0.999 172 V HN 1.096 nan 8.190 nan 0.000 0.424 173 A N 6.334 129.161 122.820 0.012 0.000 2.375 173 A HA 0.913 5.232 4.320 -0.002 0.000 0.295 173 A C -1.009 176.600 177.584 0.041 0.000 1.066 173 A CA -0.407 51.651 52.037 0.035 0.000 0.722 173 A CB 0.906 19.924 19.000 0.030 0.000 1.206 173 A HN 0.718 nan 8.150 nan 0.000 0.435 174 I N 1.164 121.775 120.570 0.068 0.000 2.646 174 I HA 0.490 4.659 4.170 -0.002 0.000 0.299 174 I C -0.205 175.975 176.117 0.104 0.000 1.036 174 I CA -0.715 60.636 61.300 0.086 0.000 1.074 174 I CB 2.510 40.578 38.000 0.112 0.000 1.258 174 I HN 0.509 nan 8.210 nan 0.000 0.430 175 S N 6.202 121.965 115.700 0.104 0.000 2.478 175 S HA 0.790 5.259 4.470 -0.002 0.000 0.312 175 S C -0.397 174.297 174.600 0.155 0.000 1.094 175 S CA -0.602 57.670 58.200 0.120 0.000 1.081 175 S CB 1.431 64.679 63.200 0.079 0.000 1.007 175 S HN 0.556 nan 8.310 nan 0.000 0.475 176 I N -0.736 119.963 120.570 0.215 0.000 3.102 176 I HA 0.658 4.826 4.170 -0.002 0.000 0.310 176 I C -3.271 173.027 176.117 0.302 0.000 1.246 176 I CA -3.349 58.121 61.300 0.283 0.000 0.979 176 I CB 1.898 40.164 38.000 0.442 0.000 1.267 176 I HN 0.238 nan 8.210 nan 0.000 0.451 177 P HA 0.384 nan 4.420 nan 0.000 0.269 177 P C -0.347 177.178 177.300 0.375 0.000 1.209 177 P CA 0.156 63.408 63.100 0.253 0.000 0.776 177 P CB 0.829 32.562 31.700 0.054 0.000 0.876 178 G N 0.436 109.476 108.800 0.400 0.000 2.649 178 G HA2 0.498 4.457 3.960 -0.002 0.000 0.290 178 G HA3 0.498 4.457 3.960 -0.002 0.000 0.290 178 G C -1.978 173.073 174.900 0.252 0.000 1.426 178 G CA -0.293 44.949 45.100 0.236 0.000 0.794 178 G HN 0.427 nan 8.290 nan 0.000 0.483 179 D N -0.235 120.202 120.400 0.061 0.000 2.364 179 D HA 0.069 4.708 4.640 -0.002 0.000 0.251 179 D C 0.776 177.105 176.300 0.049 0.000 1.282 179 D CA -0.758 53.316 54.000 0.123 0.000 0.927 179 D CB 0.264 41.116 40.800 0.087 0.000 1.267 179 D HN 0.512 nan 8.370 nan 0.000 0.531 180 W N 3.762 124.970 121.300 -0.152 0.000 2.335 180 W HA -0.116 4.543 4.660 -0.002 0.000 0.311 180 W C -1.328 175.202 176.519 0.019 0.000 1.213 180 W CA 1.276 58.546 57.345 -0.124 0.000 1.274 180 W CB -0.982 28.452 29.460 -0.043 0.000 1.148 180 W HN 0.336 nan 8.180 nan 0.000 0.498 181 P HA -0.212 nan 4.420 nan 0.000 0.216 181 P C 1.284 178.453 177.300 -0.220 0.000 1.154 181 P CA 2.651 65.648 63.100 -0.171 0.000 0.865 181 P CB -0.359 31.352 31.700 0.019 0.000 0.789 182 K N -1.387 118.932 120.400 -0.135 0.000 2.305 182 K HA 0.130 4.449 4.320 -0.002 0.000 0.199 182 K C 1.903 178.405 176.600 -0.163 0.000 1.047 182 K CA 1.013 57.228 56.287 -0.120 0.000 0.976 182 K CB -0.146 32.321 32.500 -0.055 0.000 0.765 182 K HN 0.060 nan 8.250 nan 0.000 0.474 183 A N 1.282 123.972 122.820 -0.217 0.000 2.115 183 A HA -0.020 4.299 4.320 -0.002 0.000 0.211 183 A C 1.845 179.232 177.584 -0.330 0.000 1.169 183 A CA 0.370 52.297 52.037 -0.184 0.000 0.787 183 A CB -0.046 18.920 19.000 -0.057 0.000 0.858 183 A HN 0.141 nan 8.150 nan 0.000 0.474 184 K N 1.179 121.146 120.400 -0.721 0.000 2.013 184 K HA -0.288 4.031 4.320 -0.002 0.000 0.225 184 K C 2.185 178.690 176.600 -0.158 0.000 1.056 184 K CA 2.764 58.530 56.287 -0.869 0.000 0.971 184 K CB -0.362 31.594 32.500 -0.907 0.000 0.731 184 K HN 0.522 nan 8.250 nan 0.000 0.450 185 S N 0.399 116.031 115.700 -0.113 0.000 2.359 185 S HA -0.182 4.286 4.470 -0.002 0.000 0.224 185 S C 2.017 176.635 174.600 0.030 0.000 1.035 185 S CA 1.418 59.617 58.200 -0.002 0.000 1.018 185 S CB -0.511 62.646 63.200 -0.072 0.000 0.876 185 S HN 0.293 nan 8.310 nan 0.000 0.448 186 R N 1.305 121.773 120.500 -0.053 0.000 2.073 186 R HA 0.214 4.553 4.340 -0.002 0.000 0.234 186 R C 2.278 178.692 176.300 0.189 0.000 1.134 186 R CA 1.411 57.491 56.100 -0.033 0.000 0.952 186 R CB -1.062 29.081 30.300 -0.261 0.000 0.850 186 R HN 0.520 nan 8.270 nan 0.000 0.433 187 I N -0.859 119.813 120.570 0.171 0.000 2.226 187 I HA -0.315 3.853 4.170 -0.002 0.000 0.245 187 I C 1.655 177.777 176.117 0.009 0.000 1.100 187 I CA 1.343 62.697 61.300 0.090 0.000 1.374 187 I CB -0.275 37.752 38.000 0.045 0.000 1.057 187 I HN 0.143 nan 8.210 nan 0.000 0.413 188 Y N 0.808 121.181 120.300 0.123 0.000 2.181 188 Y HA -0.286 4.263 4.550 -0.002 0.000 0.288 188 Y C 2.627 178.572 175.900 0.074 0.000 1.146 188 Y CA 1.736 59.925 58.100 0.149 0.000 1.164 188 Y CB -0.316 38.253 38.460 0.182 0.000 0.982 188 Y HN 0.117 nan 8.280 nan 0.000 0.515 189 E N -0.797 119.526 120.200 0.205 0.000 2.106 189 E HA -0.232 4.117 4.350 -0.002 0.000 0.192 189 E C 2.027 178.660 176.600 0.055 0.000 0.984 189 E CA 1.166 57.629 56.400 0.105 0.000 0.806 189 E CB -0.650 29.080 29.700 0.050 0.000 0.750 189 E HN 0.567 nan 8.360 nan 0.000 0.458 190 Y N 0.322 120.610 120.300 -0.021 0.000 2.128 190 Y HA -0.191 4.358 4.550 -0.001 0.000 0.284 190 Y C 1.925 177.704 175.900 -0.202 0.000 1.154 190 Y CA 2.024 60.075 58.100 -0.082 0.000 1.149 190 Y CB -0.141 38.267 38.460 -0.088 0.000 0.976 190 Y HN 0.046 nan 8.280 nan 0.000 0.505 191 I N 0.098 120.581 120.570 -0.146 0.000 2.353 191 I HA -0.248 3.921 4.170 -0.002 0.000 0.248 191 I C 2.522 178.368 176.117 -0.452 0.000 1.119 191 I CA 1.446 62.479 61.300 -0.446 0.000 1.417 191 I CB -0.379 37.281 38.000 -0.566 0.000 1.078 191 I HN 0.166 nan 8.210 nan 0.000 0.421 192 K N 1.306 121.603 120.400 -0.173 0.000 2.001 192 K HA -0.143 4.176 4.320 -0.002 0.000 0.208 192 K C 2.287 178.875 176.600 -0.021 0.000 1.048 192 K CA 1.327 57.613 56.287 -0.002 0.000 0.932 192 K CB -0.018 32.554 32.500 0.119 0.000 0.715 192 K HN 0.150 nan 8.250 nan 0.000 0.437 193 R N -0.152 120.301 120.500 -0.077 0.000 2.193 193 R HA -0.075 4.264 4.340 -0.002 0.000 0.229 193 R C 2.098 178.367 176.300 -0.051 0.000 1.110 193 R CA 1.564 57.645 56.100 -0.032 0.000 0.988 193 R CB -0.212 30.036 30.300 -0.086 0.000 0.871 193 R HN 0.298 nan 8.270 nan 0.000 0.458 194 T N 0.138 114.538 114.554 -0.256 0.000 2.809 194 T HA -0.144 4.205 4.350 -0.002 0.000 0.260 194 T C 1.367 175.981 174.700 -0.143 0.000 1.039 194 T CA 0.953 62.887 62.100 -0.277 0.000 1.141 194 T CB -0.395 68.148 68.868 -0.541 0.000 0.869 194 T HN 0.247 nan 8.240 nan 0.000 0.437 195 Y N 1.891 122.009 120.300 -0.304 0.000 2.114 195 Y HA -0.192 4.357 4.550 -0.001 0.000 0.282 195 Y C 2.144 178.019 175.900 -0.041 0.000 1.165 195 Y CA 0.662 58.708 58.100 -0.090 0.000 1.148 195 Y CB -0.795 37.609 38.460 -0.094 0.000 0.972 195 Y HN 0.084 nan 8.280 nan 0.000 0.504 196 I N 0.949 121.418 120.570 -0.168 0.000 2.248 196 I HA -0.285 3.884 4.170 -0.002 0.000 0.248 196 I C 1.966 177.931 176.117 -0.254 0.000 1.107 196 I CA 1.907 63.061 61.300 -0.244 0.000 1.373 196 I CB -0.632 37.321 38.000 -0.078 0.000 1.055 196 I HN 0.466 nan 8.210 nan 0.000 0.418 197 I N -3.539 116.901 120.570 -0.217 0.000 3.904 197 I HA 0.237 4.406 4.170 -0.002 0.000 0.333 197 I C -0.099 175.897 176.117 -0.202 0.000 1.361 197 I CA 0.115 61.273 61.300 -0.238 0.000 1.116 197 I CB -0.369 37.410 38.000 -0.368 0.000 1.028 197 I HN -0.057 nan 8.210 nan 0.000 0.398 198 T N 1.926 116.324 114.554 -0.260 0.000 3.630 198 T HA 0.326 4.674 4.350 -0.002 0.000 0.238 198 T C -1.995 172.383 174.700 -0.537 0.000 1.195 198 T CA -0.734 61.087 62.100 -0.467 0.000 1.433 198 T CB 0.530 69.220 68.868 -0.296 0.000 0.940 198 T HN 0.100 nan 8.240 nan 0.000 0.641 199 P HA -0.074 nan 4.420 nan 0.000 0.230 199 P C 0.888 178.125 177.300 -0.104 0.000 1.158 199 P CA 0.698 63.662 63.100 -0.227 0.000 0.769 199 P CB -0.305 31.322 31.700 -0.121 0.000 0.807 200 Y N -1.719 118.561 120.300 -0.033 0.000 2.490 200 Y HA 0.587 5.136 4.550 -0.002 0.000 0.281 200 Y C 0.887 176.756 175.900 -0.053 0.000 1.174 200 Y CA -0.968 57.115 58.100 -0.028 0.000 1.295 200 Y CB -0.779 37.666 38.460 -0.025 0.000 1.062 200 Y HN -0.150 nan 8.280 nan 0.000 0.522 201 A N 1.212 123.806 122.820 -0.376 0.000 2.306 201 A HA 0.491 4.810 4.320 -0.002 0.000 0.330 201 A C -0.649 176.684 177.584 -0.420 0.000 1.146 201 A CA -0.772 51.001 52.037 -0.440 0.000 0.827 201 A CB 1.003 19.566 19.000 -0.729 0.000 1.178 201 A HN 0.417 nan 8.150 nan 0.000 0.490 202 E N 1.060 120.964 120.200 -0.494 0.000 2.183 202 E HA 0.621 4.970 4.350 -0.002 0.000 0.271 202 E C -1.807 174.457 176.600 -0.560 0.000 0.919 202 E CA -0.298 55.882 56.400 -0.367 0.000 0.781 202 E CB 0.858 30.487 29.700 -0.118 0.000 1.140 202 E HN 0.471 nan 8.360 nan 0.000 0.402 203 F N 3.328 123.243 119.950 -0.057 0.000 2.577 203 F HA 0.563 5.089 4.527 -0.002 0.000 0.318 203 F C -0.145 175.764 175.800 0.182 0.000 1.065 203 F CA -0.984 57.032 58.000 0.027 0.000 0.929 203 F CB 1.768 40.696 39.000 -0.120 0.000 1.237 203 F HN 0.357 nan 8.300 nan 0.000 0.468 204 I N 2.492 123.334 120.570 0.453 0.000 2.533 204 I HA 0.506 4.675 4.170 -0.002 0.000 0.290 204 I C -2.017 174.380 176.117 0.466 0.000 1.056 204 I CA -0.773 60.814 61.300 0.479 0.000 1.057 204 I CB 1.650 39.895 38.000 0.409 0.000 1.240 204 I HN 0.537 nan 8.210 nan 0.000 0.423 205 F N 8.595 128.719 119.950 0.290 0.000 2.499 205 F HA 0.508 5.034 4.527 -0.002 0.000 0.333 205 F C -1.077 174.797 175.800 0.124 0.000 1.138 205 F CA -0.936 57.171 58.000 0.178 0.000 0.945 205 F CB 1.169 40.280 39.000 0.185 0.000 1.181 205 F HN 0.370 nan 8.300 nan 0.000 0.435 206 K N 5.816 126.121 120.400 -0.160 0.000 2.339 206 K HA 0.328 4.647 4.320 -0.002 0.000 0.264 206 K C -0.861 175.369 176.600 -0.616 0.000 0.986 206 K CA -0.639 55.438 56.287 -0.350 0.000 0.866 206 K CB 0.719 33.149 32.500 -0.116 0.000 1.103 206 K HN 0.752 nan 8.250 nan 0.000 0.441 207 D N 3.902 123.812 120.400 -0.817 0.000 2.423 207 D HA 0.204 4.843 4.640 -0.002 0.000 0.255 207 D C -1.851 174.103 176.300 -0.577 0.000 1.174 207 D CA -2.065 51.441 54.000 -0.823 0.000 1.008 207 D CB 0.601 40.956 40.800 -0.742 0.000 1.101 207 D HN 0.203 nan 8.370 nan 0.000 0.516 208 P HA -0.107 nan 4.420 nan 0.000 0.221 208 P C 0.241 177.369 177.300 -0.287 0.000 1.145 208 P CA 1.310 64.118 63.100 -0.488 0.000 0.795 208 P CB 0.062 31.382 31.700 -0.633 0.000 0.775 209 E N -1.820 118.223 120.200 -0.262 0.000 2.465 209 E HA 0.255 4.604 4.350 -0.002 0.000 0.191 209 E C 1.244 177.799 176.600 -0.075 0.000 1.053 209 E CA 0.376 56.727 56.400 -0.083 0.000 0.869 209 E CB -0.311 29.412 29.700 0.039 0.000 0.977 209 E HN 0.135 nan 8.360 nan 0.000 0.483 210 G N 1.735 110.459 108.800 -0.126 0.000 2.176 210 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.253 210 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.253 210 G C -0.004 174.843 174.900 -0.089 0.000 0.979 210 G CA -0.298 44.742 45.100 -0.099 0.000 0.641 210 G HN 0.196 nan 8.290 nan 0.000 0.530 211 N N 0.374 119.023 118.700 -0.084 0.000 2.483 211 N HA 0.382 5.121 4.740 -0.002 0.000 0.264 211 N C 0.073 175.522 175.510 -0.102 0.000 1.197 211 N CA 0.294 53.315 53.050 -0.048 0.000 0.927 211 N CB 1.721 40.228 38.487 0.033 0.000 1.065 211 N HN 0.163 nan 8.380 nan 0.000 0.461 212 V N 2.332 122.213 119.914 -0.055 0.000 2.417 212 V HA 0.381 4.500 4.120 -0.002 0.000 0.291 212 V C 0.205 176.309 176.094 0.017 0.000 1.024 212 V CA -0.497 61.779 62.300 -0.040 0.000 0.861 212 V CB 1.743 33.555 31.823 -0.018 0.000 0.985 212 V HN 0.582 nan 8.190 nan 0.000 0.436 213 T N 4.613 119.214 114.554 0.078 0.000 2.824 213 T HA 0.513 4.862 4.350 -0.002 0.000 0.282 213 T C -1.270 173.453 174.700 0.038 0.000 0.993 213 T CA -0.356 61.763 62.100 0.032 0.000 0.967 213 T CB 1.272 70.192 68.868 0.086 0.000 0.960 213 T HN 0.500 nan 8.240 nan 0.000 0.441 214 Y N 2.693 122.817 120.300 -0.294 0.000 2.377 214 Y HA 0.551 5.100 4.550 -0.002 0.000 0.339 214 Y C -1.541 174.068 175.900 -0.485 0.000 1.011 214 Y CA -1.860 56.127 58.100 -0.188 0.000 1.093 214 Y CB 0.963 39.367 38.460 -0.094 0.000 1.201 214 Y HN 0.647 nan 8.280 nan 0.000 0.455 215 Y N 7.152 127.016 120.300 -0.726 0.000 2.447 215 Y HA 0.393 4.942 4.550 -0.002 0.000 0.325 215 Y C -2.383 173.002 175.900 -0.858 0.000 0.976 215 Y CA -2.753 54.828 58.100 -0.864 0.000 1.280 215 Y CB 0.874 38.767 38.460 -0.944 0.000 1.104 215 Y HN 0.478 nan 8.280 nan 0.000 0.486 216 P HA 0.079 nan 4.420 nan 0.000 0.275 216 P C -0.225 177.120 177.300 0.074 0.000 1.227 216 P CA -0.477 62.480 63.100 -0.238 0.000 0.781 216 P CB 1.045 32.764 31.700 0.031 0.000 0.906 217 R N 2.976 123.500 120.500 0.039 0.000 2.570 217 R HA 0.102 4.441 4.340 -0.002 0.000 0.277 217 R C 0.599 176.954 176.300 0.092 0.000 1.039 217 R CA 0.176 56.319 56.100 0.070 0.000 1.065 217 R CB -0.147 30.178 30.300 0.042 0.000 0.964 217 R HN 0.501 nan 8.270 nan 0.000 0.428 218 L N 2.262 123.530 121.223 0.075 0.000 2.672 218 L HA 0.219 4.558 4.340 -0.002 0.000 0.236 218 L C 0.719 177.619 176.870 0.050 0.000 1.092 218 L CA 0.015 54.890 54.840 0.060 0.000 0.887 218 L CB 0.805 42.882 42.059 0.031 0.000 1.168 218 L HN 0.664 nan 8.230 nan 0.000 0.502 219 T N -1.628 112.963 114.554 0.061 0.000 2.923 219 T HA 0.287 4.636 4.350 -0.002 0.000 0.311 219 T C -0.335 174.416 174.700 0.084 0.000 1.183 219 T CA -0.523 61.616 62.100 0.065 0.000 1.020 219 T CB 1.473 70.377 68.868 0.061 0.000 1.165 219 T HN -0.137 nan 8.240 nan 0.000 0.482 220 N N 2.053 120.791 118.700 0.062 0.000 2.314 220 N HA 0.138 4.877 4.740 -0.002 0.000 0.200 220 N C -0.075 175.459 175.510 0.039 0.000 1.135 220 N CA 0.060 53.145 53.050 0.058 0.000 0.835 220 N CB 0.249 38.761 38.487 0.042 0.000 0.989 220 N HN 0.528 nan 8.380 nan 0.000 0.478 221 K N 1.293 121.714 120.400 0.036 0.000 2.267 221 K HA 0.271 4.589 4.320 -0.002 0.000 0.282 221 K C -0.710 175.832 176.600 -0.098 0.000 1.078 221 K CA -0.369 55.908 56.287 -0.017 0.000 0.903 221 K CB 0.478 32.972 32.500 -0.010 0.000 1.111 221 K HN -0.001 nan 8.250 nan 0.000 0.475 222 I N 6.494 126.962 120.570 -0.170 0.000 2.336 222 I HA 0.328 4.497 4.170 -0.002 0.000 0.292 222 I C -2.086 173.835 176.117 -0.326 0.000 0.991 222 I CA -2.534 58.534 61.300 -0.386 0.000 1.227 222 I CB 1.312 39.149 38.000 -0.272 0.000 1.366 222 I HN 0.642 nan 8.210 nan 0.000 0.466 223 P HA -0.008 nan 4.420 nan 0.000 0.267 223 P C -1.030 176.160 177.300 -0.182 0.000 1.200 223 P CA -0.250 62.701 63.100 -0.247 0.000 0.772 223 P CB 0.359 31.913 31.700 -0.244 0.000 0.855 224 K N 3.796 124.126 120.400 -0.116 0.000 2.466 224 K HA 0.033 4.352 4.320 -0.002 0.000 0.278 224 K C -2.080 174.467 176.600 -0.087 0.000 1.048 224 K CA -1.057 55.177 56.287 -0.088 0.000 1.088 224 K CB -0.397 32.065 32.500 -0.063 0.000 0.884 224 K HN 0.298 nan 8.250 nan 0.000 0.478 225 P HA 0.073 nan 4.420 nan 0.000 0.268 225 P C -2.487 174.765 177.300 -0.080 0.000 1.204 225 P CA -0.945 62.099 63.100 -0.094 0.000 0.768 225 P CB 0.183 31.817 31.700 -0.110 0.000 0.842 226 P HA 0.145 nan 4.420 nan 0.000 0.272 226 P C -0.615 176.644 177.300 -0.067 0.000 1.223 226 P CA 0.022 63.090 63.100 -0.052 0.000 0.784 226 P CB 0.629 32.309 31.700 -0.033 0.000 0.923 227 Q N -0.086 119.685 119.800 -0.048 0.000 2.416 227 Q HA 0.321 4.660 4.340 -0.002 0.000 0.279 227 Q C -0.412 175.568 176.000 -0.034 0.000 1.101 227 Q CA -1.002 54.772 55.803 -0.049 0.000 0.830 227 Q CB 1.864 30.577 28.738 -0.041 0.000 1.402 227 Q HN 0.431 nan 8.270 nan 0.000 0.445 228 E N 1.323 121.503 120.200 -0.033 0.000 2.344 228 E HA 0.253 4.602 4.350 -0.002 0.000 0.270 228 E C -0.939 175.645 176.600 -0.026 0.000 1.021 228 E CA -0.323 56.062 56.400 -0.023 0.000 0.887 228 E CB 0.726 30.412 29.700 -0.022 0.000 0.997 228 E HN 0.406 nan 8.360 nan 0.000 0.429 229 V N 0.833 120.734 119.914 -0.022 0.000 3.102 229 V HA 0.533 4.652 4.120 -0.002 0.000 0.312 229 V C -0.545 175.519 176.094 -0.051 0.000 1.135 229 V CA -1.255 61.025 62.300 -0.034 0.000 1.022 229 V CB 1.665 33.477 31.823 -0.019 0.000 1.056 229 V HN 0.597 nan 8.190 nan 0.000 0.436 230 K N 2.116 122.467 120.400 -0.081 0.000 2.258 230 K HA 0.397 4.716 4.320 -0.002 0.000 0.264 230 K C -2.454 174.082 176.600 -0.107 0.000 1.007 230 K CA -1.319 54.886 56.287 -0.135 0.000 0.941 230 K CB 0.429 32.819 32.500 -0.185 0.000 0.966 230 K HN 0.608 nan 8.250 nan 0.000 0.480 231 P HA -0.070 nan 4.420 nan 0.000 0.272 231 P C -0.951 176.336 177.300 -0.021 0.000 1.223 231 P CA 0.173 63.219 63.100 -0.091 0.000 0.784 231 P CB 0.510 32.132 31.700 -0.130 0.000 0.923 232 H N 4.553 123.555 119.070 -0.113 0.000 2.580 232 H HA 0.139 4.694 4.556 -0.002 0.000 0.322 232 H C -1.466 173.703 175.328 -0.266 0.000 1.082 232 H CA -1.962 53.981 56.048 -0.175 0.000 1.383 232 H CB 1.243 30.934 29.762 -0.118 0.000 1.450 232 H HN 0.207 nan 8.280 nan 0.000 0.505 233 P HA -0.205 nan 4.420 nan 0.000 0.216 233 P C 0.393 177.386 177.300 -0.512 0.000 1.150 233 P CA 1.002 63.440 63.100 -1.104 0.000 0.837 233 P CB -0.268 30.167 31.700 -2.108 0.000 0.786 234 Y N 1.775 121.932 120.300 -0.238 0.000 2.713 234 Y HA 0.312 4.861 4.550 -0.001 0.000 0.341 234 Y C 1.505 177.465 175.900 0.101 0.000 1.167 234 Y CA 1.041 59.208 58.100 0.113 0.000 1.503 234 Y CB -0.695 37.939 38.460 0.291 0.000 1.199 234 Y HN 0.317 nan 8.280 nan 0.000 0.525 235 G N 3.408 111.943 108.800 -0.442 0.000 2.175 235 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.244 235 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.244 235 G C -0.167 174.642 174.900 -0.153 0.000 0.982 235 G CA -0.079 44.776 45.100 -0.408 0.000 0.641 235 G HN 0.736 nan 8.290 nan 0.000 0.527 236 V N 2.472 122.359 119.914 -0.045 0.000 2.599 236 V HA 0.419 4.538 4.120 -0.002 0.000 0.300 236 V C 0.882 177.029 176.094 0.089 0.000 1.034 236 V CA 0.830 63.156 62.300 0.043 0.000 1.115 236 V CB 0.957 32.896 31.823 0.192 0.000 0.934 236 V HN 0.670 nan 8.190 nan 0.000 0.485 237 D N 4.115 124.549 120.400 0.056 0.000 2.487 237 D HA 0.356 4.994 4.640 -0.002 0.000 0.262 237 D C 0.968 177.309 176.300 0.068 0.000 1.130 237 D CA -0.768 53.261 54.000 0.048 0.000 1.038 237 D CB 0.794 41.607 40.800 0.022 0.000 1.142 237 D HN 0.256 nan 8.370 nan 0.000 0.575 238 R N -0.610 119.913 120.500 0.040 0.000 2.081 238 R HA -0.087 4.252 4.340 -0.002 0.000 0.235 238 R C 1.693 178.017 176.300 0.041 0.000 1.131 238 R CA 1.123 57.242 56.100 0.032 0.000 0.960 238 R CB -0.255 30.050 30.300 0.009 0.000 0.856 238 R HN 0.522 nan 8.270 nan 0.000 0.436 239 E N 0.916 121.137 120.200 0.035 0.000 2.152 239 E HA -0.153 4.196 4.350 -0.002 0.000 0.192 239 E C 1.836 178.464 176.600 0.047 0.000 0.983 239 E CA 1.019 57.438 56.400 0.031 0.000 0.818 239 E CB 0.048 29.760 29.700 0.020 0.000 0.758 239 E HN 0.495 nan 8.360 nan 0.000 0.467 240 E N 0.655 120.892 120.200 0.061 0.000 2.072 240 E HA -0.121 4.227 4.350 -0.002 0.000 0.191 240 E C 2.197 178.874 176.600 0.128 0.000 0.985 240 E CA 0.530 56.974 56.400 0.073 0.000 0.801 240 E CB -0.003 29.734 29.700 0.061 0.000 0.750 240 E HN 0.170 nan 8.360 nan 0.000 0.452 241 I N 2.309 122.987 120.570 0.180 0.000 2.127 241 I HA -0.290 3.879 4.170 -0.002 0.000 0.241 241 I C 2.608 178.831 176.117 0.176 0.000 1.075 241 I CA 1.661 63.125 61.300 0.274 0.000 1.334 241 I CB -0.814 37.330 38.000 0.240 0.000 1.040 241 I HN 0.179 nan 8.210 nan 0.000 0.405 242 K N 0.704 121.154 120.400 0.084 0.000 2.283 242 K HA -0.130 4.189 4.320 -0.002 0.000 0.202 242 K C 1.960 178.588 176.600 0.048 0.000 1.048 242 K CA 1.157 57.466 56.287 0.037 0.000 0.948 242 K CB -0.292 32.212 32.500 0.007 0.000 0.742 242 K HN 0.107 nan 8.250 nan 0.000 0.458 243 I N 2.068 122.674 120.570 0.059 0.000 2.315 243 I HA -0.163 4.006 4.170 -0.002 0.000 0.248 243 I C 2.126 178.285 176.117 0.069 0.000 1.117 243 I CA 1.052 62.380 61.300 0.046 0.000 1.404 243 I CB -0.178 37.840 38.000 0.030 0.000 1.071 243 I HN 0.148 nan 8.210 nan 0.000 0.419 244 L N -0.640 120.653 121.223 0.118 0.000 2.141 244 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 244 L C 2.424 179.447 176.870 0.256 0.000 1.094 244 L CA 1.143 56.083 54.840 0.167 0.000 0.763 244 L CB -0.425 41.756 42.059 0.203 0.000 0.908 244 L HN 0.205 nan 8.230 nan 0.000 0.437 245 I N 0.093 120.778 120.570 0.191 0.000 2.163 245 I HA -0.295 3.874 4.170 -0.002 0.000 0.240 245 I C 2.012 178.166 176.117 0.061 0.000 1.081 245 I CA 1.496 62.843 61.300 0.077 0.000 1.353 245 I CB -0.318 37.634 38.000 -0.081 0.000 1.054 245 I HN 0.277 nan 8.210 nan 0.000 0.407 246 N N 0.875 119.598 118.700 0.038 0.000 2.272 246 N HA -0.164 4.575 4.740 -0.002 0.000 0.185 246 N C 1.085 176.612 175.510 0.028 0.000 1.014 246 N CA 0.977 54.040 53.050 0.020 0.000 0.870 246 N CB -0.289 38.205 38.487 0.012 0.000 0.975 246 N HN 0.309 nan 8.380 nan 0.000 0.433 247 N N 0.123 118.853 118.700 0.050 0.000 2.362 247 N HA 0.069 4.808 4.740 -0.002 0.000 0.211 247 N C -0.760 174.788 175.510 0.063 0.000 1.170 247 N CA -0.056 53.022 53.050 0.046 0.000 0.828 247 N CB 0.244 38.757 38.487 0.043 0.000 1.034 247 N HN 0.189 nan 8.380 nan 0.000 0.475 248 L N 0.711 121.975 121.223 0.068 0.000 2.312 248 L HA 0.230 4.569 4.340 -0.002 0.000 0.281 248 L C 1.075 177.922 176.870 -0.037 0.000 1.070 248 L CA -0.240 54.637 54.840 0.061 0.000 0.805 248 L CB 1.409 43.526 42.059 0.096 0.000 1.174 248 L HN -0.123 nan 8.230 nan 0.000 0.434 249 K N 2.553 122.908 120.400 -0.076 0.000 2.372 249 K HA 0.240 4.558 4.320 -0.002 0.000 0.200 249 K C 0.216 176.713 176.600 -0.171 0.000 1.022 249 K CA 0.039 56.272 56.287 -0.090 0.000 1.125 249 K CB 0.544 33.020 32.500 -0.040 0.000 0.855 249 K HN 0.535 nan 8.250 nan 0.000 0.524 250 R N -0.351 119.950 120.500 -0.332 0.000 3.416 250 R HA 0.254 4.593 4.340 -0.002 0.000 0.236 250 R C -0.952 175.145 176.300 -0.338 0.000 1.576 250 R CA -0.797 55.071 56.100 -0.386 0.000 1.011 250 R CB 0.573 30.484 30.300 -0.648 0.000 1.670 250 R HN -0.162 nan 8.270 nan 0.000 0.519 251 D N 0.693 120.907 120.400 -0.310 0.000 2.879 251 D HA 0.234 4.873 4.640 -0.002 0.000 0.351 251 D C -1.123 175.143 176.300 -0.057 0.000 1.239 251 D CA -0.190 53.718 54.000 -0.152 0.000 0.771 251 D CB 0.114 40.867 40.800 -0.077 0.000 1.176 251 D HN 0.190 nan 8.370 nan 0.000 0.496 252 Y N 0.995 121.325 120.300 0.050 0.000 2.757 252 Y HA 0.049 4.599 4.550 -0.001 0.000 0.344 252 Y C 2.015 177.952 175.900 0.061 0.000 1.263 252 Y CA -0.404 57.741 58.100 0.074 0.000 1.493 252 Y CB 0.066 38.611 38.460 0.141 0.000 1.342 252 Y HN -0.001 nan 8.280 nan 0.000 0.627 253 T N -1.020 113.691 114.554 0.262 0.000 2.816 253 T HA 0.313 4.662 4.350 -0.002 0.000 0.282 253 T C 1.448 176.252 174.700 0.173 0.000 0.993 253 T CA -0.627 61.566 62.100 0.154 0.000 0.994 253 T CB 0.588 69.522 68.868 0.111 0.000 1.025 253 T HN 0.550 nan 8.240 nan 0.000 0.529 254 I N 0.376 121.014 120.570 0.114 0.000 2.179 254 I HA -0.149 4.019 4.170 -0.002 0.000 0.242 254 I C 2.843 179.077 176.117 0.196 0.000 1.088 254 I CA 1.674 63.053 61.300 0.132 0.000 1.357 254 I CB -0.522 37.514 38.000 0.061 0.000 1.051 254 I HN 0.802 nan 8.210 nan 0.000 0.409 255 K N 1.384 121.859 120.400 0.126 0.000 2.063 255 K HA -0.237 4.082 4.320 -0.002 0.000 0.208 255 K C 1.948 178.602 176.600 0.090 0.000 1.048 255 K CA 1.818 58.166 56.287 0.101 0.000 0.928 255 K CB -0.040 32.497 32.500 0.062 0.000 0.713 255 K HN 0.346 nan 8.250 nan 0.000 0.442 256 E N -0.515 119.733 120.200 0.080 0.000 2.106 256 E HA -0.178 4.171 4.350 -0.002 0.000 0.192 256 E C 1.783 178.332 176.600 -0.085 0.000 0.984 256 E CA 1.073 57.458 56.400 -0.026 0.000 0.806 256 E CB -0.156 29.525 29.700 -0.032 0.000 0.750 256 E HN 0.350 nan 8.360 nan 0.000 0.458 257 F N 1.352 121.259 119.950 -0.072 0.000 2.146 257 F HA -0.143 4.383 4.527 -0.002 0.000 0.298 257 F C 1.828 177.688 175.800 0.100 0.000 1.096 257 F CA 1.158 59.145 58.000 -0.022 0.000 1.275 257 F CB -0.043 39.029 39.000 0.121 0.000 1.008 257 F HN -0.091 nan 8.300 nan 0.000 0.480 258 L N 0.116 121.492 121.223 0.255 0.000 2.017 258 L HA -0.179 4.159 4.340 -0.002 0.000 0.208 258 L C 2.626 179.549 176.870 0.089 0.000 1.073 258 L CA 1.518 56.499 54.840 0.235 0.000 0.745 258 L CB -0.982 41.204 42.059 0.212 0.000 0.894 258 L HN 0.285 nan 8.230 nan 0.000 0.432 259 V N -2.816 117.101 119.914 0.005 0.000 2.719 259 V HA -0.062 4.057 4.120 -0.002 0.000 0.252 259 V C 1.734 177.765 176.094 -0.105 0.000 1.065 259 V CA 1.602 63.878 62.300 -0.039 0.000 1.086 259 V CB -0.557 31.245 31.823 -0.035 0.000 0.700 259 V HN 0.437 nan 8.190 nan 0.000 0.467 260 N N 0.138 118.721 118.700 -0.195 0.000 2.388 260 N HA 0.060 4.799 4.740 -0.002 0.000 0.176 260 N C 1.535 176.843 175.510 -0.336 0.000 1.062 260 N CA 0.776 53.671 53.050 -0.258 0.000 0.895 260 N CB 0.052 38.336 38.487 -0.339 0.000 1.018 260 N HN 0.543 nan 8.380 nan 0.000 0.456 261 E N -0.283 119.618 120.200 -0.499 0.000 2.472 261 E HA 0.189 4.537 4.350 -0.002 0.000 0.196 261 E C -0.365 175.682 176.600 -0.922 0.000 1.033 261 E CA 0.110 56.036 56.400 -0.790 0.000 0.886 261 E CB 0.373 29.305 29.700 -1.280 0.000 0.944 261 E HN 0.207 nan 8.360 nan 0.000 0.492 262 F N 0.513 120.249 119.950 -0.357 0.000 2.593 262 F HA 0.343 4.869 4.527 -0.002 0.000 0.320 262 F C 0.831 176.446 175.800 -0.308 0.000 1.060 262 F CA -0.993 56.790 58.000 -0.361 0.000 0.940 262 F CB 1.170 39.883 39.000 -0.478 0.000 1.268 262 F HN -0.374 nan 8.300 nan 0.000 0.475 263 Q N -0.025 119.702 119.800 -0.121 0.000 2.312 263 Q HA 0.309 4.648 4.340 -0.002 0.000 0.236 263 Q C 0.259 176.108 176.000 -0.252 0.000 0.965 263 Q CA 0.180 55.895 55.803 -0.146 0.000 0.894 263 Q CB 1.202 29.885 28.738 -0.092 0.000 1.225 263 Q HN 0.885 nan 8.270 nan 0.000 0.478 264 S N -0.342 115.274 115.700 -0.140 0.000 3.382 264 S HA -0.182 4.287 4.470 -0.002 0.000 0.293 264 S C -0.185 174.402 174.600 -0.021 0.000 1.262 264 S CA 0.640 58.788 58.200 -0.086 0.000 0.969 264 S CB -1.376 61.724 63.200 -0.167 0.000 1.136 264 S HN 0.544 nan 8.310 nan 0.000 0.635 265 I N 1.344 121.878 120.570 -0.060 0.000 2.411 265 I HA 0.602 4.771 4.170 -0.002 0.000 0.284 265 I C 0.759 176.874 176.117 -0.003 0.000 1.012 265 I CA -0.409 60.887 61.300 -0.006 0.000 1.119 265 I CB 1.629 39.599 38.000 -0.051 0.000 1.261 265 I HN 0.229 nan 8.210 nan 0.000 0.448 266 G N 2.912 111.722 108.800 0.017 0.000 2.932 266 G HA2 0.191 4.150 3.960 -0.002 0.000 0.283 266 G HA3 0.191 4.150 3.960 -0.002 0.000 0.283 266 G C 0.223 175.130 174.900 0.012 0.000 1.336 266 G CA -0.213 44.892 45.100 0.008 0.000 1.056 266 G HN 0.568 nan 8.290 nan 0.000 0.522 267 D N -0.662 119.743 120.400 0.008 0.000 2.192 267 D HA -0.185 4.454 4.640 -0.002 0.000 0.189 267 D C 2.540 178.849 176.300 0.014 0.000 1.007 267 D CA 2.510 56.516 54.000 0.010 0.000 0.859 267 D CB -0.015 40.791 40.800 0.009 0.000 0.936 267 D HN 0.314 nan 8.370 nan 0.000 0.447 268 T N -1.263 113.302 114.554 0.018 0.000 2.777 268 T HA -0.108 4.241 4.350 -0.002 0.000 0.266 268 T C 1.987 176.701 174.700 0.024 0.000 1.040 268 T CA 1.724 63.837 62.100 0.022 0.000 1.141 268 T CB -0.635 68.248 68.868 0.026 0.000 0.868 268 T HN 0.170 nan 8.240 nan 0.000 0.444 269 T N 2.066 116.634 114.554 0.024 0.000 2.737 269 T HA 0.017 4.366 4.350 -0.002 0.000 0.265 269 T C 2.475 177.136 174.700 -0.065 0.000 1.038 269 T CA 1.101 63.195 62.100 -0.011 0.000 1.144 269 T CB -0.627 68.256 68.868 0.025 0.000 0.866 269 T HN 0.432 nan 8.240 nan 0.000 0.434 270 A N 2.294 125.104 122.820 -0.016 0.000 1.873 270 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 270 A C 2.122 179.706 177.584 -0.000 0.000 1.193 270 A CA 2.053 54.092 52.037 0.002 0.000 0.629 270 A CB -0.819 18.195 19.000 0.023 0.000 0.826 270 A HN 0.378 nan 8.150 nan 0.000 0.447 271 D N -0.451 119.952 120.400 0.005 0.000 2.117 271 D HA -0.112 4.527 4.640 -0.002 0.000 0.197 271 D C 1.959 178.262 176.300 0.005 0.000 0.987 271 D CA 1.329 55.334 54.000 0.009 0.000 0.829 271 D CB -0.284 40.524 40.800 0.013 0.000 0.961 271 D HN 0.496 nan 8.370 nan 0.000 0.460 272 K N 0.285 120.687 120.400 0.003 0.000 2.026 272 K HA -0.090 4.229 4.320 -0.002 0.000 0.208 272 K C 2.167 178.758 176.600 -0.014 0.000 1.048 272 K CA 0.566 56.867 56.287 0.023 0.000 0.929 272 K CB 0.008 32.563 32.500 0.091 0.000 0.713 272 K HN 0.113 nan 8.250 nan 0.000 0.439 273 I N 1.583 122.092 120.570 -0.102 0.000 2.127 273 I HA -0.286 3.883 4.170 -0.002 0.000 0.241 273 I C 2.382 178.479 176.117 -0.032 0.000 1.075 273 I CA 1.520 62.761 61.300 -0.099 0.000 1.334 273 I CB -1.180 36.791 38.000 -0.048 0.000 1.040 273 I HN 0.168 nan 8.210 nan 0.000 0.405 274 L N 0.307 121.522 121.223 -0.013 0.000 2.043 274 L HA -0.240 4.099 4.340 -0.002 0.000 0.212 274 L C 2.668 179.533 176.870 -0.009 0.000 1.075 274 L CA 1.625 56.460 54.840 -0.007 0.000 0.752 274 L CB -0.619 41.445 42.059 0.007 0.000 0.891 274 L HN 0.349 nan 8.230 nan 0.000 0.432 275 E N 0.226 120.425 120.200 -0.000 0.000 2.028 275 E HA -0.210 4.139 4.350 -0.002 0.000 0.191 275 E C 2.323 178.926 176.600 0.004 0.000 0.988 275 E CA 0.935 57.337 56.400 0.004 0.000 0.799 275 E CB 0.094 29.801 29.700 0.011 0.000 0.755 275 E HN 0.294 nan 8.360 nan 0.000 0.447 276 L N 0.663 121.894 121.223 0.013 0.000 2.127 276 L HA -0.154 4.185 4.340 -0.002 0.000 0.211 276 L C 2.420 179.288 176.870 -0.004 0.000 1.089 276 L CA 1.793 56.645 54.840 0.019 0.000 0.757 276 L CB -1.287 40.804 42.059 0.055 0.000 0.899 276 L HN 0.198 nan 8.230 nan 0.000 0.434 277 A N -1.180 121.625 122.820 -0.025 0.000 2.169 277 A HA 0.285 4.604 4.320 -0.002 0.000 0.212 277 A C 1.551 179.110 177.584 -0.041 0.000 1.153 277 A CA 0.742 52.747 52.037 -0.053 0.000 0.756 277 A CB -0.378 18.563 19.000 -0.099 0.000 0.813 277 A HN 0.509 nan 8.150 nan 0.000 0.471 278 G N -0.629 108.156 108.800 -0.025 0.000 2.333 278 G HA2 -0.184 3.775 3.960 -0.002 0.000 0.296 278 G HA3 -0.184 3.775 3.960 -0.002 0.000 0.296 278 G C -0.207 174.678 174.900 -0.024 0.000 1.059 278 G CA 0.701 45.788 45.100 -0.020 0.000 1.050 278 G HN 0.505 nan 8.290 nan 0.000 0.508 279 L N -1.663 119.546 121.223 -0.023 0.000 2.277 279 L HA 0.773 5.112 4.340 -0.002 0.000 0.254 279 L C 0.245 177.110 176.870 -0.008 0.000 1.044 279 L CA -1.297 53.530 54.840 -0.021 0.000 0.842 279 L CB 1.973 44.014 42.059 -0.031 0.000 1.422 279 L HN 0.071 nan 8.230 nan 0.000 0.422 280 K N 0.518 120.916 120.400 -0.003 0.000 2.324 280 K HA 0.360 4.679 4.320 -0.002 0.000 0.253 280 K C -1.972 174.638 176.600 0.017 0.000 0.932 280 K CA -1.610 54.680 56.287 0.006 0.000 0.799 280 K CB 2.219 34.721 32.500 0.004 0.000 1.154 280 K HN 0.117 nan 8.250 nan 0.000 0.425 281 P HA -0.202 nan 4.420 nan 0.000 0.216 281 P C 0.236 177.561 177.300 0.042 0.000 1.154 281 P CA 1.455 64.576 63.100 0.035 0.000 0.865 281 P CB 0.265 31.982 31.700 0.029 0.000 0.789 282 N N -1.720 116.999 118.700 0.032 0.000 2.280 282 N HA 0.015 4.754 4.740 -0.002 0.000 0.192 282 N C 0.453 175.982 175.510 0.031 0.000 1.109 282 N CA 0.402 53.474 53.050 0.035 0.000 0.855 282 N CB -0.020 38.484 38.487 0.028 0.000 0.974 282 N HN 0.125 nan 8.380 nan 0.000 0.482 283 K N 1.469 121.883 120.400 0.023 0.000 2.276 283 K HA 0.140 4.459 4.320 -0.002 0.000 0.259 283 K C 0.506 177.118 176.600 0.020 0.000 1.001 283 K CA 0.096 56.391 56.287 0.013 0.000 0.927 283 K CB 0.945 33.445 32.500 -0.000 0.000 0.969 283 K HN -0.009 nan 8.250 nan 0.000 0.490 284 K N 0.872 121.276 120.400 0.008 0.000 2.249 284 K HA 0.082 4.401 4.320 -0.002 0.000 0.280 284 K C 1.353 177.940 176.600 -0.023 0.000 1.033 284 K CA -0.373 55.919 56.287 0.009 0.000 0.946 284 K CB 0.873 33.370 32.500 -0.004 0.000 1.005 284 K HN 0.201 nan 8.250 nan 0.000 0.469 285 V N 2.421 122.315 119.914 -0.032 0.000 2.626 285 V HA -0.252 3.867 4.120 -0.002 0.000 0.252 285 V C 1.918 177.922 176.094 -0.150 0.000 1.067 285 V CA 1.491 63.705 62.300 -0.144 0.000 1.081 285 V CB -1.024 30.616 31.823 -0.305 0.000 0.686 285 V HN 0.809 nan 8.190 nan 0.000 0.468 286 K N 0.944 121.290 120.400 -0.091 0.000 2.362 286 K HA -0.086 4.233 4.320 -0.002 0.000 0.200 286 K C 1.075 177.635 176.600 -0.067 0.000 1.046 286 K CA 1.496 57.736 56.287 -0.079 0.000 0.952 286 K CB -0.353 32.114 32.500 -0.054 0.000 0.753 286 K HN 0.434 nan 8.250 nan 0.000 0.466 287 N N 1.098 119.762 118.700 -0.061 0.000 2.235 287 N HA 0.141 4.880 4.740 -0.002 0.000 0.209 287 N C -0.294 175.183 175.510 -0.055 0.000 1.122 287 N CA -0.017 53.003 53.050 -0.049 0.000 0.845 287 N CB 0.252 38.718 38.487 -0.036 0.000 1.004 287 N HN 0.175 nan 8.380 nan 0.000 0.499 288 L N 1.614 122.791 121.223 -0.076 0.000 2.490 288 L HA 0.030 4.369 4.340 -0.002 0.000 0.274 288 L C 1.260 178.094 176.870 -0.061 0.000 1.201 288 L CA 0.097 54.891 54.840 -0.077 0.000 0.869 288 L CB 0.238 42.231 42.059 -0.108 0.000 1.123 288 L HN 0.150 nan 8.230 nan 0.000 0.484 289 T N -1.289 113.235 114.554 -0.051 0.000 2.828 289 T HA 0.079 4.428 4.350 -0.002 0.000 0.290 289 T C 0.995 175.669 174.700 -0.044 0.000 1.019 289 T CA -0.791 61.283 62.100 -0.042 0.000 1.031 289 T CB 1.389 70.236 68.868 -0.035 0.000 1.001 289 T HN 0.499 nan 8.240 nan 0.000 0.531 290 E N 0.635 120.814 120.200 -0.035 0.000 2.130 290 E HA -0.122 4.227 4.350 -0.002 0.000 0.196 290 E C 1.996 178.576 176.600 -0.034 0.000 0.998 290 E CA 1.486 57.867 56.400 -0.032 0.000 0.806 290 E CB -0.329 29.357 29.700 -0.024 0.000 0.738 290 E HN 0.794 nan 8.360 nan 0.000 0.459 291 E N 0.096 120.276 120.200 -0.034 0.000 2.112 291 E HA -0.077 4.272 4.350 -0.002 0.000 0.190 291 E C 1.960 178.533 176.600 -0.046 0.000 0.979 291 E CA 0.874 57.253 56.400 -0.034 0.000 0.814 291 E CB -0.094 29.589 29.700 -0.028 0.000 0.762 291 E HN 0.364 nan 8.360 nan 0.000 0.460 292 E N 0.342 120.511 120.200 -0.051 0.000 2.077 292 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 292 E C 2.096 178.645 176.600 -0.085 0.000 0.989 292 E CA 0.815 57.176 56.400 -0.065 0.000 0.800 292 E CB -0.165 29.497 29.700 -0.063 0.000 0.746 292 E HN 0.244 nan 8.360 nan 0.000 0.452 293 I N 1.125 121.648 120.570 -0.079 0.000 2.151 293 I HA -0.309 3.860 4.170 -0.002 0.000 0.243 293 I C 2.424 178.487 176.117 -0.091 0.000 1.080 293 I CA 1.325 62.574 61.300 -0.085 0.000 1.339 293 I CB -0.506 37.460 38.000 -0.057 0.000 1.039 293 I HN 0.136 nan 8.210 nan 0.000 0.409 294 T N 0.329 114.843 114.554 -0.066 0.000 2.737 294 T HA -0.210 4.139 4.350 -0.002 0.000 0.269 294 T C 1.998 176.649 174.700 -0.081 0.000 1.040 294 T CA 1.304 63.368 62.100 -0.059 0.000 1.142 294 T CB -0.266 68.579 68.868 -0.038 0.000 0.861 294 T HN 0.323 nan 8.240 nan 0.000 0.456 295 R N 0.190 120.635 120.500 -0.091 0.000 2.092 295 R HA 0.094 4.433 4.340 -0.002 0.000 0.231 295 R C 2.507 178.702 176.300 -0.175 0.000 1.119 295 R CA 0.789 56.828 56.100 -0.101 0.000 0.970 295 R CB -0.506 29.745 30.300 -0.081 0.000 0.864 295 R HN 0.346 nan 8.270 nan 0.000 0.440 296 L N 0.604 121.673 121.223 -0.256 0.000 1.994 296 L HA -0.202 4.137 4.340 -0.002 0.000 0.208 296 L C 2.313 178.774 176.870 -0.682 0.000 1.071 296 L CA 1.475 56.005 54.840 -0.516 0.000 0.745 296 L CB -0.326 41.419 42.059 -0.523 0.000 0.892 296 L HN 0.065 nan 8.230 nan 0.000 0.431 297 V N -0.010 119.667 119.914 -0.394 0.000 2.252 297 V HA -0.301 3.818 4.120 -0.002 0.000 0.249 297 V C 2.564 178.617 176.094 -0.067 0.000 1.056 297 V CA 1.894 64.078 62.300 -0.193 0.000 1.022 297 V CB -0.574 31.212 31.823 -0.062 0.000 0.641 297 V HN 0.480 nan 8.190 nan 0.000 0.445 298 E N -0.128 120.036 120.200 -0.059 0.000 2.085 298 E HA -0.198 4.151 4.350 -0.002 0.000 0.194 298 E C 2.298 178.924 176.600 0.044 0.000 0.994 298 E CA 1.885 58.289 56.400 0.006 0.000 0.801 298 E CB -0.679 29.017 29.700 -0.006 0.000 0.743 298 E HN 0.584 nan 8.360 nan 0.000 0.453 299 T N 1.270 115.808 114.554 -0.028 0.000 2.788 299 T HA -0.114 4.235 4.350 -0.002 0.000 0.268 299 T C 1.505 176.345 174.700 0.235 0.000 1.044 299 T CA 0.815 62.937 62.100 0.037 0.000 1.139 299 T CB -0.221 68.604 68.868 -0.072 0.000 0.867 299 T HN 0.045 nan 8.240 nan 0.000 0.454 300 F N 1.617 121.632 119.950 0.109 0.000 2.186 300 F HA 0.112 4.638 4.527 -0.002 0.000 0.299 300 F C 2.229 178.228 175.800 0.332 0.000 1.090 300 F CA 0.343 58.475 58.000 0.220 0.000 1.307 300 F CB -0.610 38.416 39.000 0.044 0.000 1.019 300 F HN 0.140 nan 8.300 nan 0.000 0.489 301 K N 0.226 120.854 120.400 0.380 0.000 2.057 301 K HA -0.123 4.196 4.320 -0.002 0.000 0.206 301 K C 1.647 178.473 176.600 0.377 0.000 1.050 301 K CA 1.122 57.602 56.287 0.322 0.000 0.935 301 K CB -0.133 32.465 32.500 0.163 0.000 0.715 301 K HN 0.183 nan 8.250 nan 0.000 0.439 302 K N -0.126 120.444 120.400 0.283 0.000 2.404 302 K HA -0.001 4.318 4.320 -0.002 0.000 0.194 302 K C -0.202 176.515 176.600 0.194 0.000 1.023 302 K CA -0.144 56.266 56.287 0.205 0.000 1.094 302 K CB 0.189 32.768 32.500 0.132 0.000 0.841 302 K HN 0.053 nan 8.250 nan 0.000 0.523 303 Y N 2.289 122.666 120.300 0.127 0.000 2.359 303 Y HA -0.021 4.528 4.550 -0.002 0.000 0.334 303 Y C 0.662 176.500 175.900 -0.104 0.000 1.058 303 Y CA 0.031 58.089 58.100 -0.070 0.000 1.244 303 Y CB 0.696 38.986 38.460 -0.283 0.000 1.187 303 Y HN 0.073 nan 8.280 nan 0.000 0.510 304 E N 1.766 121.550 120.200 -0.694 0.000 2.452 304 E HA 0.020 4.369 4.350 -0.002 0.000 0.197 304 E C -0.140 176.162 176.600 -0.498 0.000 1.022 304 E CA 0.367 56.503 56.400 -0.439 0.000 0.890 304 E CB 0.543 30.058 29.700 -0.308 0.000 0.918 304 E HN 0.615 nan 8.360 nan 0.000 0.496 305 D N 0.509 120.341 120.400 -0.946 0.000 2.559 305 D HA 0.086 4.725 4.640 -0.002 0.000 0.234 305 D C -0.677 175.568 176.300 -0.092 0.000 1.226 305 D CA -0.126 53.590 54.000 -0.472 0.000 0.830 305 D CB 0.135 40.659 40.800 -0.461 0.000 1.028 305 D HN 0.010 nan 8.370 nan 0.000 0.492 306 F N 1.829 121.857 119.950 0.130 0.000 2.504 306 F HA 0.143 4.669 4.527 -0.002 0.000 0.369 306 F C 1.422 177.291 175.800 0.115 0.000 1.082 306 F CA -0.628 57.489 58.000 0.194 0.000 1.216 306 F CB 0.395 39.526 39.000 0.220 0.000 1.108 306 F HN -0.283 nan 8.300 nan 0.000 0.554 307 R N 2.452 123.146 120.500 0.322 0.000 2.489 307 R HA 0.129 4.468 4.340 -0.002 0.000 0.287 307 R C 0.291 176.728 176.300 0.229 0.000 1.053 307 R CA -0.150 56.063 56.100 0.188 0.000 1.036 307 R CB 0.414 30.791 30.300 0.128 0.000 0.966 307 R HN 0.707 nan 8.270 nan 0.000 0.432 308 S N 4.854 120.638 115.700 0.140 0.000 2.569 308 S HA 0.103 4.572 4.470 -0.002 0.000 0.274 308 S C -2.136 172.525 174.600 0.101 0.000 1.353 308 S CA -0.816 57.437 58.200 0.088 0.000 1.023 308 S CB 0.563 63.750 63.200 -0.022 0.000 0.876 308 S HN 0.572 nan 8.310 nan 0.000 0.540 309 P HA 0.165 nan 4.420 nan 0.000 0.272 309 P C -0.280 177.029 177.300 0.015 0.000 1.223 309 P CA -0.474 62.674 63.100 0.080 0.000 0.784 309 P CB 0.370 32.076 31.700 0.010 0.000 0.923 310 S N 0.703 116.413 115.700 0.017 0.000 2.617 310 S HA 0.325 4.794 4.470 -0.002 0.000 0.255 310 S C 1.007 175.599 174.600 -0.014 0.000 1.318 310 S CA 0.133 58.331 58.200 -0.003 0.000 0.978 310 S CB -0.011 63.185 63.200 -0.005 0.000 0.961 310 S HN 0.507 nan 8.310 nan 0.000 0.582 311 A N -0.575 122.233 122.820 -0.019 0.000 2.390 311 A HA 0.266 4.585 4.320 -0.002 0.000 0.232 311 A C 1.037 178.610 177.584 -0.018 0.000 1.233 311 A CA 0.017 52.041 52.037 -0.023 0.000 0.907 311 A CB -0.456 18.527 19.000 -0.028 0.000 0.967 311 A HN 0.720 nan 8.150 nan 0.000 0.512 312 D N 0.679 121.069 120.400 -0.018 0.000 2.351 312 D HA -0.108 4.531 4.640 -0.002 0.000 0.216 312 D C 1.994 178.283 176.300 -0.018 0.000 0.968 312 D CA 1.545 55.533 54.000 -0.021 0.000 0.899 312 D CB -0.018 40.769 40.800 -0.022 0.000 0.907 312 D HN 0.568 nan 8.370 nan 0.000 0.514 313 S N -1.115 114.580 115.700 -0.008 0.000 2.517 313 S HA 0.147 4.616 4.470 -0.002 0.000 0.214 313 S C 0.633 175.238 174.600 0.008 0.000 0.991 313 S CA -0.321 57.880 58.200 0.001 0.000 0.906 313 S CB 0.261 63.471 63.200 0.016 0.000 0.789 313 S HN 0.061 nan 8.310 nan 0.000 0.513 314 L N 0.779 122.005 121.223 0.004 0.000 2.303 314 L HA 0.699 5.037 4.340 -0.002 0.000 0.266 314 L C -0.410 176.465 176.870 0.009 0.000 1.011 314 L CA -0.747 54.101 54.840 0.013 0.000 0.818 314 L CB 2.061 44.125 42.059 0.008 0.000 1.326 314 L HN 0.088 nan 8.230 nan 0.000 0.435 315 S N 0.959 116.676 115.700 0.029 0.000 2.776 315 S HA 0.547 5.016 4.470 -0.002 0.000 0.284 315 S C -0.732 173.920 174.600 0.086 0.000 1.160 315 S CA -0.621 57.600 58.200 0.035 0.000 1.051 315 S CB 1.135 64.351 63.200 0.027 0.000 1.037 315 S HN 0.408 nan 8.310 nan 0.000 0.485 316 V N 4.014 123.970 119.914 0.070 0.000 3.109 316 V HA 0.638 4.756 4.120 -0.002 0.000 0.317 316 V C 1.106 177.259 176.094 0.099 0.000 1.074 316 V CA -0.417 61.956 62.300 0.121 0.000 1.033 316 V CB 0.878 32.736 31.823 0.059 0.000 1.111 316 V HN 0.852 nan 8.190 nan 0.000 0.458 317 I N 1.214 121.845 120.570 0.102 0.000 2.400 317 I HA 0.443 4.612 4.170 -0.002 0.000 0.248 317 I C 1.307 177.420 176.117 -0.006 0.000 1.109 317 I CA 1.317 62.612 61.300 -0.009 0.000 1.425 317 I CB -0.455 37.460 38.000 -0.142 0.000 1.094 317 I HN 1.162 nan 8.210 nan 0.000 0.425 318 G N 1.224 110.028 108.800 0.007 0.000 2.784 318 G HA2 -0.140 3.819 3.960 -0.002 0.000 0.686 318 G HA3 -0.140 3.819 3.960 -0.002 0.000 0.686 318 G C 0.046 174.935 174.900 -0.019 0.000 1.156 318 G CA -0.462 44.634 45.100 -0.006 0.000 0.757 318 G HN 0.282 nan 8.290 nan 0.000 0.642 319 E N 0.485 120.674 120.200 -0.017 0.000 2.070 319 E HA -0.173 4.176 4.350 -0.002 0.000 0.197 319 E C 1.860 178.439 176.600 -0.035 0.000 1.004 319 E CA 1.731 58.116 56.400 -0.025 0.000 0.805 319 E CB -0.018 29.668 29.700 -0.022 0.000 0.744 319 E HN 0.612 nan 8.360 nan 0.000 0.451 320 D N 0.843 121.224 120.400 -0.031 0.000 2.103 320 D HA -0.185 4.453 4.640 -0.002 0.000 0.190 320 D C 1.962 178.237 176.300 -0.042 0.000 0.997 320 D CA 0.824 54.804 54.000 -0.034 0.000 0.833 320 D CB -0.397 40.388 40.800 -0.026 0.000 0.961 320 D HN 0.090 nan 8.370 nan 0.000 0.447 321 L N 0.438 121.635 121.223 -0.043 0.000 2.046 321 L HA -0.129 4.209 4.340 -0.002 0.000 0.208 321 L C 2.371 179.196 176.870 -0.074 0.000 1.077 321 L CA 0.881 55.686 54.840 -0.058 0.000 0.747 321 L CB -0.205 41.819 42.059 -0.058 0.000 0.896 321 L HN 0.069 nan 8.230 nan 0.000 0.432 322 I N -0.152 120.374 120.570 -0.073 0.000 2.151 322 I HA -0.368 3.801 4.170 -0.002 0.000 0.243 322 I C 2.380 178.465 176.117 -0.053 0.000 1.080 322 I CA 1.552 62.808 61.300 -0.073 0.000 1.339 322 I CB -0.336 37.630 38.000 -0.056 0.000 1.039 322 I HN 0.347 nan 8.210 nan 0.000 0.409 323 E N 0.814 120.979 120.200 -0.058 0.000 2.017 323 E HA -0.223 4.126 4.350 -0.002 0.000 0.193 323 E C 2.369 178.938 176.600 -0.052 0.000 0.997 323 E CA 1.090 57.449 56.400 -0.068 0.000 0.804 323 E CB -0.190 29.459 29.700 -0.085 0.000 0.757 323 E HN 0.400 nan 8.360 nan 0.000 0.448 324 L N 0.569 121.762 121.223 -0.050 0.000 2.064 324 L HA -0.249 4.090 4.340 -0.002 0.000 0.216 324 L C 2.420 179.267 176.870 -0.038 0.000 1.077 324 L CA 1.698 56.513 54.840 -0.043 0.000 0.766 324 L CB -0.723 41.307 42.059 -0.049 0.000 0.890 324 L HN 0.304 nan 8.230 nan 0.000 0.435 325 G N -0.542 108.232 108.800 -0.044 0.000 2.421 325 G HA2 -0.248 3.711 3.960 -0.002 0.000 0.216 325 G HA3 -0.248 3.711 3.960 -0.002 0.000 0.216 325 G C 1.554 176.469 174.900 0.025 0.000 1.171 325 G CA 0.691 45.770 45.100 -0.035 0.000 0.775 325 G HN 0.298 nan 8.290 nan 0.000 0.543 326 L N 0.020 121.284 121.223 0.068 0.000 2.017 326 L HA -0.061 4.278 4.340 -0.002 0.000 0.208 326 L C 2.980 179.956 176.870 0.177 0.000 1.073 326 L CA 1.473 56.428 54.840 0.192 0.000 0.745 326 L CB -0.264 41.864 42.059 0.115 0.000 0.894 326 L HN 0.147 nan 8.230 nan 0.000 0.432 327 K N -0.158 120.279 120.400 0.062 0.000 2.063 327 K HA -0.242 4.077 4.320 -0.002 0.000 0.208 327 K C 2.205 178.823 176.600 0.030 0.000 1.048 327 K CA 1.498 57.810 56.287 0.042 0.000 0.928 327 K CB -0.094 32.405 32.500 -0.002 0.000 0.713 327 K HN 0.079 nan 8.250 nan 0.000 0.442 328 K N 0.338 120.738 120.400 -0.001 0.000 2.097 328 K HA -0.086 4.233 4.320 -0.002 0.000 0.205 328 K C 1.768 178.324 176.600 -0.073 0.000 1.050 328 K CA 0.957 57.227 56.287 -0.027 0.000 0.938 328 K CB 0.178 32.659 32.500 -0.032 0.000 0.718 328 K HN -0.005 nan 8.250 nan 0.000 0.442 329 I N -0.568 119.915 120.570 -0.145 0.000 2.480 329 I HA -0.069 4.100 4.170 -0.002 0.000 0.251 329 I C 1.202 177.016 176.117 -0.504 0.000 1.124 329 I CA 1.242 62.303 61.300 -0.397 0.000 1.444 329 I CB -0.442 37.155 38.000 -0.671 0.000 1.098 329 I HN 0.056 nan 8.210 nan 0.000 0.428 330 F N -0.280 119.666 119.950 -0.008 0.000 2.724 330 F HA 0.252 4.777 4.527 -0.002 0.000 0.306 330 F C 0.841 176.631 175.800 -0.018 0.000 1.100 330 F CA -0.442 57.549 58.000 -0.015 0.000 1.255 330 F CB -0.389 38.598 39.000 -0.020 0.000 1.072 330 F HN 0.007 nan 8.300 nan 0.000 0.589 331 N N 1.136 119.914 118.700 0.129 0.000 2.688 331 N HA -0.146 4.593 4.740 -0.002 0.000 0.258 331 N C -2.936 172.621 175.510 0.077 0.000 1.016 331 N CA 0.032 53.127 53.050 0.076 0.000 0.747 331 N CB -0.585 37.931 38.487 0.048 0.000 0.895 331 N HN 0.085 nan 8.380 nan 0.000 0.543 332 P HA 0.266 nan 4.420 nan 0.000 0.279 332 P C 0.284 177.618 177.300 0.058 0.000 1.276 332 P CA -0.433 62.698 63.100 0.052 0.000 0.801 332 P CB 0.650 32.370 31.700 0.033 0.000 1.127 333 D N -1.026 119.432 120.400 0.097 0.000 2.234 333 D HA 0.033 4.672 4.640 -0.002 0.000 0.205 333 D C 0.039 176.389 176.300 0.083 0.000 0.962 333 D CA 1.479 55.565 54.000 0.143 0.000 0.855 333 D CB 0.065 41.028 40.800 0.272 0.000 0.951 333 D HN 0.254 nan 8.370 nan 0.000 0.500 334 F N -0.054 119.792 119.950 -0.174 0.000 2.608 334 F HA 0.524 5.049 4.527 -0.003 0.000 0.309 334 F C -1.723 173.980 175.800 -0.161 0.000 1.103 334 F CA -0.982 56.805 58.000 -0.355 0.000 0.954 334 F CB 1.687 40.145 39.000 -0.904 0.000 1.267 334 F HN -0.183 nan 8.300 nan 0.000 0.444 335 A N 3.472 125.653 122.820 -1.065 0.000 2.549 335 A HA 1.011 5.329 4.320 -0.002 0.000 0.297 335 A C -1.818 175.178 177.584 -0.979 0.000 1.061 335 A CA -0.095 51.489 52.037 -0.755 0.000 0.690 335 A CB 1.465 20.262 19.000 -0.338 0.000 1.287 335 A HN 1.800 nan 8.150 nan 0.000 0.402 336 A N 0.450 122.940 122.820 -0.549 0.000 2.609 336 A HA 0.990 5.309 4.320 -0.002 0.000 0.291 336 A C -0.325 177.181 177.584 -0.130 0.000 1.096 336 A CA 0.149 51.991 52.037 -0.325 0.000 0.684 336 A CB 1.230 20.118 19.000 -0.188 0.000 1.282 336 A HN 2.549 nan 8.150 nan 0.000 0.412 337 S N -0.599 115.058 115.700 -0.072 0.000 2.643 337 S HA 0.834 5.303 4.470 -0.002 0.000 0.270 337 S C -1.345 173.246 174.600 -0.014 0.000 1.166 337 S CA -0.463 57.717 58.200 -0.034 0.000 0.815 337 S CB 1.249 64.425 63.200 -0.040 0.000 1.139 337 S HN 2.094 nan 8.310 nan 0.000 0.472 338 I N 0.428 120.995 120.570 -0.004 0.000 2.722 338 I HA 0.586 4.755 4.170 -0.002 0.000 0.292 338 I C -1.338 174.778 176.117 -0.002 0.000 1.267 338 I CA 0.164 61.462 61.300 -0.004 0.000 1.036 338 I CB 2.334 40.333 38.000 -0.002 0.000 1.281 338 I HN 0.838 nan 8.210 nan 0.000 0.423 339 T N 6.902 121.451 114.554 -0.009 0.000 2.788 339 T HA 0.476 4.825 4.350 -0.002 0.000 0.296 339 T C 0.104 174.787 174.700 -0.028 0.000 1.009 339 T CA -0.538 61.555 62.100 -0.012 0.000 0.949 339 T CB 0.498 69.360 68.868 -0.010 0.000 0.946 339 T HN 0.415 nan 8.240 nan 0.000 0.453 340 R N 2.264 122.740 120.500 -0.040 0.000 2.707 340 R HA 0.286 4.625 4.340 -0.002 0.000 0.270 340 R C 0.429 176.677 176.300 -0.086 0.000 1.083 340 R CA -0.468 55.594 56.100 -0.063 0.000 1.182 340 R CB 0.841 31.095 30.300 -0.075 0.000 1.084 340 R HN 0.506 nan 8.270 nan 0.000 0.528 341 K N 1.991 122.333 120.400 -0.096 0.000 2.319 341 K HA 0.132 4.451 4.320 -0.002 0.000 0.265 341 K C -2.149 174.346 176.600 -0.175 0.000 1.000 341 K CA -1.325 54.897 56.287 -0.109 0.000 0.943 341 K CB 0.068 32.514 32.500 -0.091 0.000 0.950 341 K HN 0.290 nan 8.250 nan 0.000 0.485 342 P HA 0.009 nan 4.420 nan 0.000 0.265 342 P C -0.630 176.469 177.300 -0.336 0.000 1.193 342 P CA 0.266 63.224 63.100 -0.237 0.000 0.765 342 P CB 0.641 32.254 31.700 -0.144 0.000 0.823 343 K N 1.254 121.305 120.400 -0.580 0.000 2.246 343 K HA 0.887 5.206 4.320 -0.002 0.000 0.239 343 K C -0.663 175.695 176.600 -0.403 0.000 1.089 343 K CA -0.955 54.979 56.287 -0.587 0.000 0.892 343 K CB 1.963 33.957 32.500 -0.842 0.000 1.334 343 K HN 0.418 nan 8.250 nan 0.000 0.507 344 A N 0.619 123.374 122.820 -0.108 0.000 2.449 344 A HA 0.665 4.984 4.320 -0.002 0.000 0.302 344 A C -1.853 176.125 177.584 0.658 0.000 1.048 344 A CA -0.701 51.454 52.037 0.196 0.000 0.708 344 A CB 0.981 19.808 19.000 -0.287 0.000 1.274 344 A HN 0.681 nan 8.150 nan 0.000 0.410 345 Y N -0.011 120.568 120.300 0.466 0.000 2.421 345 Y HA 0.582 5.131 4.550 -0.002 0.000 0.339 345 Y C 0.134 176.131 175.900 0.160 0.000 0.996 345 Y CA -0.805 57.482 58.100 0.312 0.000 1.046 345 Y CB 1.392 39.907 38.460 0.091 0.000 1.226 345 Y HN 0.867 nan 8.280 nan 0.000 0.445 346 Q N 3.908 123.603 119.800 -0.175 0.000 2.453 346 Q HA -0.247 4.092 4.340 -0.002 0.000 0.294 346 Q C 1.194 176.923 176.000 -0.451 0.000 1.295 346 Q CA 1.392 57.016 55.803 -0.298 0.000 0.853 346 Q CB -1.619 26.961 28.738 -0.265 0.000 1.193 346 Q HN 1.756 nan 8.270 nan 0.000 0.461 347 G N -0.928 107.689 108.800 -0.306 0.000 2.234 347 G HA2 -0.310 3.649 3.960 -0.002 0.000 0.260 347 G HA3 -0.310 3.649 3.960 -0.002 0.000 0.260 347 G C -0.113 174.577 174.900 -0.350 0.000 0.987 347 G CA 0.443 45.356 45.100 -0.312 0.000 0.625 347 G HN 0.600 nan 8.290 nan 0.000 0.532 348 H N 1.372 120.349 119.070 -0.156 0.000 2.488 348 H HA 0.416 4.971 4.556 -0.002 0.000 0.322 348 H C -2.495 172.899 175.328 0.110 0.000 1.078 348 H CA -1.821 54.177 56.048 -0.082 0.000 1.260 348 H CB 1.531 31.161 29.762 -0.219 0.000 1.425 348 H HN 0.146 nan 8.280 nan 0.000 0.471 349 P HA 0.068 nan 4.420 nan 0.000 0.271 349 P C -0.562 176.944 177.300 0.342 0.000 1.218 349 P CA 0.122 63.330 63.100 0.181 0.000 0.780 349 P CB 0.363 32.111 31.700 0.080 0.000 0.901 350 F N 0.659 120.652 119.950 0.072 0.000 2.686 350 F HA 0.778 5.305 4.527 -0.000 0.000 0.311 350 F C -1.871 173.922 175.800 -0.012 0.000 1.128 350 F CA -1.209 56.819 58.000 0.047 0.000 0.946 350 F CB 1.156 40.216 39.000 0.100 0.000 1.336 350 F HN 0.071 nan 8.300 nan 0.000 0.457 351 I N 2.161 122.741 120.570 0.016 0.000 2.722 351 I HA 0.534 4.703 4.170 -0.002 0.000 0.295 351 I C -1.400 174.721 176.117 0.006 0.000 1.161 351 I CA -1.218 60.012 61.300 -0.116 0.000 1.032 351 I CB 2.492 40.433 38.000 -0.098 0.000 1.244 351 I HN 0.558 nan 8.210 nan 0.000 0.421 352 V N 5.058 124.969 119.914 -0.006 0.000 2.459 352 V HA 0.451 4.569 4.120 -0.002 0.000 0.295 352 V C -0.395 175.699 176.094 0.001 0.000 1.029 352 V CA -0.580 61.736 62.300 0.027 0.000 0.874 352 V CB 1.830 33.704 31.823 0.085 0.000 0.985 352 V HN 0.674 nan 8.190 nan 0.000 0.438 353 E N 2.551 122.766 120.200 0.025 0.000 2.256 353 E HA 0.852 5.201 4.350 -0.002 0.000 0.267 353 E C -0.674 175.971 176.600 0.075 0.000 0.892 353 E CA -0.791 55.639 56.400 0.050 0.000 0.775 353 E CB 2.626 32.380 29.700 0.090 0.000 1.207 353 E HN 0.809 nan 8.360 nan 0.000 0.420 354 A N 1.076 123.928 122.820 0.053 0.000 2.539 354 A HA 0.877 5.196 4.320 -0.002 0.000 0.296 354 A C -0.753 176.855 177.584 0.040 0.000 1.073 354 A CA -0.394 51.679 52.037 0.059 0.000 0.700 354 A CB 2.113 21.141 19.000 0.048 0.000 1.296 354 A HN 0.599 nan 8.150 nan 0.000 0.405 355 G N -0.917 107.910 108.800 0.045 0.000 2.659 355 G HA2 0.688 4.647 3.960 -0.002 0.000 0.296 355 G HA3 0.688 4.647 3.960 -0.002 0.000 0.296 355 G C -1.742 173.169 174.900 0.018 0.000 1.369 355 G CA -0.290 44.820 45.100 0.017 0.000 0.937 355 G HN 1.736 nan 8.290 nan 0.000 0.485 356 V N -0.013 119.897 119.914 -0.007 0.000 2.925 356 V HA 0.932 5.051 4.120 -0.002 0.000 0.311 356 V C -0.817 175.254 176.094 -0.039 0.000 1.104 356 V CA -0.203 62.100 62.300 0.006 0.000 0.954 356 V CB 1.901 33.775 31.823 0.084 0.000 1.022 356 V HN 1.821 nan 8.190 nan 0.000 0.427 357 A N 4.386 127.191 122.820 -0.025 0.000 2.455 357 A HA 0.791 5.110 4.320 -0.002 0.000 0.300 357 A C -0.988 176.642 177.584 0.077 0.000 1.040 357 A CA -0.237 51.782 52.037 -0.030 0.000 0.697 357 A CB 1.603 20.537 19.000 -0.111 0.000 1.265 357 A HN 1.367 nan 8.150 nan 0.000 0.407 358 F N 1.533 121.489 119.950 0.010 0.000 2.817 358 F HA 0.482 5.008 4.527 -0.001 0.000 0.333 358 F C 0.843 176.679 175.800 0.061 0.000 1.085 358 F CA 0.626 58.651 58.000 0.042 0.000 1.170 358 F CB 0.573 39.647 39.000 0.123 0.000 1.066 358 F HN 0.796 nan 8.300 nan 0.000 0.564 359 G N -0.412 108.373 108.800 -0.024 0.000 3.211 359 G HA2 0.449 4.408 3.960 -0.002 0.000 0.167 359 G HA3 0.449 4.408 3.960 -0.002 0.000 0.167 359 G C 0.675 175.544 174.900 -0.052 0.000 1.212 359 G CA -0.047 45.012 45.100 -0.067 0.000 0.928 359 G HN 0.557 nan 8.290 nan 0.000 0.607 360 G N 0.026 108.832 108.800 0.009 0.000 2.700 360 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.350 360 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.350 360 G C 1.543 176.446 174.900 0.006 0.000 1.250 360 G CA 1.418 46.531 45.100 0.022 0.000 0.978 360 G HN 1.414 nan 8.290 nan 0.000 0.551 361 S N 0.787 116.506 115.700 0.032 0.000 2.603 361 S HA 0.208 4.677 4.470 -0.002 0.000 0.229 361 S C 1.189 175.819 174.600 0.050 0.000 0.972 361 S CA 0.312 58.535 58.200 0.039 0.000 0.935 361 S CB -0.216 63.015 63.200 0.051 0.000 0.769 361 S HN 0.430 nan 8.310 nan 0.000 0.536 362 I N 3.471 124.052 120.570 0.018 0.000 2.517 362 I HA 0.110 4.278 4.170 -0.002 0.000 0.285 362 I C -2.221 173.861 176.117 -0.059 0.000 1.106 362 I CA -2.238 59.054 61.300 -0.014 0.000 1.402 362 I CB 0.335 38.251 38.000 -0.141 0.000 1.399 362 I HN -0.085 nan 8.210 nan 0.000 0.535 363 P HA -0.056 nan 4.420 nan 0.000 0.267 363 P C -0.473 176.765 177.300 -0.102 0.000 1.195 363 P CA -0.032 63.039 63.100 -0.048 0.000 0.773 363 P CB 0.338 32.023 31.700 -0.025 0.000 0.837 364 V N 2.496 122.350 119.914 -0.100 0.000 2.546 364 V HA 0.637 4.756 4.120 -0.002 0.000 0.284 364 V C 1.006 177.004 176.094 -0.161 0.000 1.050 364 V CA 0.606 62.826 62.300 -0.133 0.000 0.981 364 V CB 0.751 32.516 31.823 -0.096 0.000 0.990 364 V HN 0.853 nan 8.190 nan 0.000 0.474 365 G N 2.518 111.161 108.800 -0.262 0.000 2.684 365 G HA2 0.476 4.434 3.960 -0.002 0.000 0.290 365 G HA3 0.476 4.434 3.960 -0.002 0.000 0.290 365 G C 0.016 174.624 174.900 -0.486 0.000 1.425 365 G CA -0.232 44.691 45.100 -0.295 0.000 0.822 365 G HN 0.595 nan 8.290 nan 0.000 0.482 366 E N -0.809 119.186 120.200 -0.343 0.000 2.122 366 E HA 0.040 4.388 4.350 -0.002 0.000 0.190 366 E C 0.760 177.112 176.600 -0.414 0.000 0.977 366 E CA 0.820 57.018 56.400 -0.337 0.000 0.820 366 E CB 0.145 29.770 29.700 -0.124 0.000 0.770 366 E HN 0.644 nan 8.360 nan 0.000 0.462 367 E N 0.674 120.710 120.200 -0.273 0.000 2.235 367 E HA 0.436 4.785 4.350 -0.002 0.000 0.265 367 E C -2.578 173.933 176.600 -0.149 0.000 0.940 367 E CA -2.587 53.737 56.400 -0.126 0.000 0.819 367 E CB 1.364 31.058 29.700 -0.009 0.000 1.206 367 E HN -0.137 nan 8.360 nan 0.000 0.409 368 P HA 0.208 nan 4.420 nan 0.000 0.274 368 P C -0.521 176.731 177.300 -0.080 0.000 1.231 368 P CA -0.314 62.740 63.100 -0.076 0.000 0.790 368 P CB 0.542 32.125 31.700 -0.195 0.000 0.951 369 I N 1.433 121.949 120.570 -0.090 0.000 2.452 369 I HA 0.094 4.263 4.170 -0.002 0.000 0.287 369 I C -0.094 176.015 176.117 -0.013 0.000 1.079 369 I CA -0.287 60.992 61.300 -0.034 0.000 1.387 369 I CB 0.566 38.508 38.000 -0.097 0.000 1.404 369 I HN -0.036 nan 8.210 nan 0.000 0.522 370 V N 8.105 128.079 119.914 0.101 0.000 2.370 370 V HA 0.290 4.409 4.120 -0.002 0.000 0.283 370 V C -0.187 175.992 176.094 0.141 0.000 1.023 370 V CA -0.627 61.749 62.300 0.125 0.000 0.857 370 V CB 1.528 33.479 31.823 0.213 0.000 0.985 370 V HN 0.339 nan 8.190 nan 0.000 0.443 371 L N 6.678 127.973 121.223 0.120 0.000 2.276 371 L HA 0.552 4.890 4.340 -0.002 0.000 0.286 371 L C 0.295 177.236 176.870 0.118 0.000 1.024 371 L CA -0.052 54.854 54.840 0.110 0.000 0.826 371 L CB 1.172 43.346 42.059 0.193 0.000 1.211 371 L HN 0.543 nan 8.230 nan 0.000 0.422 372 R N 3.515 124.024 120.500 0.014 0.000 2.393 372 R HA 0.625 4.964 4.340 -0.002 0.000 0.310 372 R C -1.383 174.871 176.300 -0.077 0.000 0.968 372 R CA -0.590 55.550 56.100 0.066 0.000 0.867 372 R CB 1.546 31.901 30.300 0.092 0.000 1.124 372 R HN 0.364 nan 8.270 nan 0.000 0.450 373 Y N 0.143 120.529 120.300 0.143 0.000 2.512 373 Y HA 0.637 5.186 4.550 -0.001 0.000 0.348 373 Y C -0.346 175.733 175.900 0.300 0.000 0.990 373 Y CA -0.903 57.286 58.100 0.149 0.000 1.033 373 Y CB 2.609 41.066 38.460 -0.005 0.000 1.259 373 Y HN 0.643 nan 8.280 nan 0.000 0.461 374 A N 2.134 125.217 122.820 0.439 0.000 2.381 374 A HA 0.551 4.870 4.320 -0.002 0.000 0.299 374 A C -0.540 177.267 177.584 0.371 0.000 1.049 374 A CA -0.969 51.286 52.037 0.364 0.000 0.715 374 A CB 0.528 19.673 19.000 0.242 0.000 1.222 374 A HN 0.876 nan 8.150 nan 0.000 0.428 375 N N 1.373 120.288 118.700 0.358 0.000 2.701 375 N HA -0.205 4.534 4.740 -0.002 0.000 0.252 375 N C 0.127 175.825 175.510 0.314 0.000 1.002 375 N CA 1.745 54.989 53.050 0.323 0.000 0.758 375 N CB -1.110 37.488 38.487 0.185 0.000 0.937 375 N HN 0.870 nan 8.380 nan 0.000 0.538 376 K N -2.805 117.803 120.400 0.345 0.000 3.423 376 K HA -0.195 4.124 4.320 -0.002 0.000 0.306 376 K C -0.385 176.291 176.600 0.126 0.000 1.331 376 K CA 0.986 57.303 56.287 0.051 0.000 0.905 376 K CB -1.353 31.189 32.500 0.070 0.000 1.332 376 K HN 0.464 nan 8.250 nan 0.000 0.473 377 I N 1.702 122.400 120.570 0.214 0.000 2.377 377 I HA 0.274 4.443 4.170 -0.002 0.000 0.293 377 I C -2.272 173.913 176.117 0.115 0.000 0.987 377 I CA -2.592 58.799 61.300 0.152 0.000 1.185 377 I CB 1.392 39.510 38.000 0.197 0.000 1.341 377 I HN -0.237 nan 8.210 nan 0.000 0.455 378 P HA 0.240 nan 4.420 nan 0.000 0.276 378 P C -0.867 176.351 177.300 -0.137 0.000 1.235 378 P CA -0.137 62.696 63.100 -0.446 0.000 0.772 378 P CB 0.574 31.972 31.700 -0.503 0.000 0.871 379 L N 4.516 125.659 121.223 -0.133 0.000 2.289 379 L HA 0.358 4.697 4.340 -0.002 0.000 0.285 379 L C 1.325 178.200 176.870 0.008 0.000 1.049 379 L CA -0.442 54.425 54.840 0.045 0.000 0.804 379 L CB 1.066 43.178 42.059 0.089 0.000 1.195 379 L HN 0.348 nan 8.230 nan 0.000 0.428 380 I N 1.057 121.671 120.570 0.073 0.000 4.338 380 I HA 0.101 4.270 4.170 -0.002 0.000 0.315 380 I C 0.149 176.145 176.117 -0.201 0.000 1.262 380 I CA 0.272 61.529 61.300 -0.072 0.000 1.298 380 I CB 0.363 38.321 38.000 -0.071 0.000 1.257 380 I HN 0.414 nan 8.210 nan 0.000 0.444 381 Y N 1.697 121.933 120.300 -0.106 0.000 2.488 381 Y HA 0.257 4.806 4.550 -0.002 0.000 0.325 381 Y C 0.494 176.331 175.900 -0.105 0.000 1.204 381 Y CA -0.635 57.377 58.100 -0.147 0.000 1.229 381 Y CB 0.630 38.977 38.460 -0.189 0.000 1.274 381 Y HN 0.092 nan 8.280 nan 0.000 0.493 382 D N 0.032 120.468 120.400 0.060 0.000 2.751 382 D HA -0.249 4.390 4.640 -0.002 0.000 0.233 382 D C 1.179 177.425 176.300 -0.090 0.000 1.149 382 D CA 1.242 55.229 54.000 -0.021 0.000 0.682 382 D CB -1.014 39.797 40.800 0.020 0.000 1.068 382 D HN 0.896 nan 8.370 nan 0.000 0.429 383 E N 0.796 120.896 120.200 -0.167 0.000 2.097 383 E HA -0.242 4.107 4.350 -0.002 0.000 0.196 383 E C 1.376 177.716 176.600 -0.432 0.000 1.000 383 E CA 1.103 57.372 56.400 -0.217 0.000 0.804 383 E CB -0.204 29.353 29.700 -0.239 0.000 0.740 383 E HN 0.269 nan 8.360 nan 0.000 0.454 384 K N 0.653 120.642 120.400 -0.684 0.000 2.574 384 K HA -0.027 4.292 4.320 -0.002 0.000 0.193 384 K C 1.973 178.410 176.600 -0.271 0.000 1.035 384 K CA 1.073 56.871 56.287 -0.816 0.000 0.982 384 K CB 0.063 32.149 32.500 -0.690 0.000 0.795 384 K HN 0.278 nan 8.250 nan 0.000 0.491 385 S N -0.509 115.111 115.700 -0.135 0.000 2.511 385 S HA 0.008 4.477 4.470 -0.002 0.000 0.214 385 S C 0.455 175.085 174.600 0.051 0.000 0.997 385 S CA -0.446 57.745 58.200 -0.016 0.000 0.908 385 S CB 0.218 63.412 63.200 -0.009 0.000 0.803 385 S HN 0.096 nan 8.310 nan 0.000 0.504 386 D N 1.951 122.397 120.400 0.076 0.000 2.341 386 D HA 0.124 4.763 4.640 -0.002 0.000 0.245 386 D C 1.771 178.165 176.300 0.157 0.000 1.106 386 D CA 0.239 54.313 54.000 0.123 0.000 0.905 386 D CB 2.054 42.942 40.800 0.146 0.000 1.202 386 D HN 0.137 nan 8.370 nan 0.000 0.426 387 V N 2.431 122.407 119.914 0.104 0.000 2.626 387 V HA -0.168 3.950 4.120 -0.002 0.000 0.252 387 V C 2.361 178.523 176.094 0.113 0.000 1.067 387 V CA 0.929 63.283 62.300 0.089 0.000 1.081 387 V CB -0.710 31.127 31.823 0.023 0.000 0.686 387 V HN 0.577 nan 8.190 nan 0.000 0.468 388 I N -0.677 119.970 120.570 0.129 0.000 2.264 388 I HA -0.231 3.938 4.170 -0.002 0.000 0.248 388 I C 2.530 178.756 176.117 0.182 0.000 1.111 388 I CA 2.422 63.804 61.300 0.137 0.000 1.382 388 I CB -0.396 37.693 38.000 0.147 0.000 1.060 388 I HN 0.559 nan 8.210 nan 0.000 0.418 389 W N 2.945 124.278 121.300 0.055 0.000 2.388 389 W HA -0.228 4.431 4.660 -0.001 0.000 0.294 389 W C 2.532 179.092 176.519 0.068 0.000 1.212 389 W CA 1.742 59.125 57.345 0.064 0.000 1.271 389 W CB -0.101 29.391 29.460 0.053 0.000 1.126 389 W HN 0.146 nan 8.180 nan 0.000 0.535 390 K N 0.561 121.122 120.400 0.269 0.000 2.026 390 K HA -0.195 4.124 4.320 -0.002 0.000 0.208 390 K C 1.773 178.398 176.600 0.042 0.000 1.048 390 K CA 2.277 58.660 56.287 0.159 0.000 0.929 390 K CB -0.667 31.922 32.500 0.148 0.000 0.713 390 K HN -0.003 nan 8.250 nan 0.000 0.439 391 V N 0.994 120.928 119.914 0.034 0.000 2.307 391 V HA -0.208 3.911 4.120 -0.002 0.000 0.245 391 V C 2.422 178.497 176.094 -0.032 0.000 1.045 391 V CA 1.536 63.836 62.300 -0.001 0.000 1.024 391 V CB -0.179 31.649 31.823 0.008 0.000 0.651 391 V HN 0.220 nan 8.190 nan 0.000 0.449 392 V N 0.080 119.974 119.914 -0.033 0.000 2.332 392 V HA -0.328 3.791 4.120 -0.002 0.000 0.248 392 V C 2.477 178.558 176.094 -0.022 0.000 1.055 392 V CA 2.449 64.748 62.300 -0.001 0.000 1.038 392 V CB -0.600 31.195 31.823 -0.047 0.000 0.651 392 V HN 0.684 nan 8.190 nan 0.000 0.450 393 E N 0.127 120.219 120.200 -0.180 0.000 2.085 393 E HA -0.268 4.081 4.350 -0.002 0.000 0.194 393 E C 2.114 178.704 176.600 -0.017 0.000 0.994 393 E CA 1.636 57.953 56.400 -0.139 0.000 0.801 393 E CB -0.089 29.507 29.700 -0.174 0.000 0.743 393 E HN 0.711 nan 8.360 nan 0.000 0.453 394 E N 0.032 120.214 120.200 -0.029 0.000 2.347 394 E HA -0.080 4.269 4.350 -0.002 0.000 0.196 394 E C 0.171 176.723 176.600 -0.080 0.000 1.008 394 E CA -0.258 56.125 56.400 -0.028 0.000 0.852 394 E CB 0.105 29.793 29.700 -0.019 0.000 0.783 394 E HN 0.145 nan 8.360 nan 0.000 0.505 395 L N 1.753 122.885 121.223 -0.152 0.000 2.426 395 L HA 0.041 4.379 4.340 -0.002 0.000 0.271 395 L C -0.248 176.371 176.870 -0.418 0.000 1.169 395 L CA 0.338 54.962 54.840 -0.360 0.000 0.836 395 L CB 0.816 42.464 42.059 -0.685 0.000 1.112 395 L HN -0.207 nan 8.230 nan 0.000 0.465 396 D N 3.181 123.385 120.400 -0.328 0.000 2.412 396 D HA 0.120 4.759 4.640 -0.002 0.000 0.224 396 D C 0.091 176.287 176.300 -0.173 0.000 1.093 396 D CA -0.217 53.670 54.000 -0.188 0.000 0.850 396 D CB 0.415 41.160 40.800 -0.092 0.000 1.046 396 D HN 0.473 nan 8.370 nan 0.000 0.507 397 W N 2.842 124.181 121.300 0.066 0.000 2.678 397 W HA 0.129 4.787 4.660 -0.002 0.000 0.256 397 W C 1.994 178.505 176.519 -0.013 0.000 1.280 397 W CA -0.242 57.138 57.345 0.058 0.000 1.345 397 W CB 0.021 29.388 29.460 -0.155 0.000 1.118 397 W HN 0.323 nan 8.180 nan 0.000 0.629 398 K N 1.132 121.609 120.400 0.129 0.000 2.589 398 K HA -0.140 4.179 4.320 -0.002 0.000 0.195 398 K C 1.113 177.687 176.600 -0.043 0.000 1.040 398 K CA 0.897 57.210 56.287 0.043 0.000 0.950 398 K CB -0.136 32.382 32.500 0.030 0.000 0.781 398 K HN 0.343 nan 8.250 nan 0.000 0.486 399 R N -2.397 118.030 120.500 -0.122 0.000 2.592 399 R HA 0.106 4.445 4.340 -0.002 0.000 0.439 399 R C -0.094 175.892 176.300 -0.524 0.000 0.995 399 R CA -0.253 55.666 56.100 -0.302 0.000 1.141 399 R CB -0.022 30.050 30.300 -0.381 0.000 1.495 399 R HN -0.011 nan 8.270 nan 0.000 0.579 400 Y N -0.296 119.976 120.300 -0.048 0.000 2.626 400 Y HA 0.444 4.993 4.550 -0.003 0.000 0.248 400 Y C 1.483 177.353 175.900 -0.049 0.000 1.147 400 Y CA 0.170 58.247 58.100 -0.038 0.000 1.219 400 Y CB 1.980 40.437 38.460 -0.004 0.000 1.279 400 Y HN 0.366 nan 8.280 nan 0.000 0.541 401 G N 0.224 109.041 108.800 0.027 0.000 2.612 401 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.200 401 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.200 401 G C 0.168 175.033 174.900 -0.058 0.000 1.053 401 G CA -0.382 44.686 45.100 -0.052 0.000 0.707 401 G HN 0.092 nan 8.290 nan 0.000 0.497 402 I N 2.551 123.099 120.570 -0.037 0.000 2.818 402 I HA 0.084 4.253 4.170 -0.002 0.000 0.285 402 I C 1.471 177.604 176.117 0.027 0.000 1.160 402 I CA 0.734 62.010 61.300 -0.040 0.000 1.370 402 I CB 0.914 38.811 38.000 -0.172 0.000 1.440 402 I HN 0.494 nan 8.210 nan 0.000 0.555 403 E N 4.094 124.323 120.200 0.048 0.000 2.057 403 E HA -0.060 4.289 4.350 -0.002 0.000 0.190 403 E C 1.010 177.665 176.600 0.093 0.000 0.969 403 E CA 0.297 56.729 56.400 0.054 0.000 0.812 403 E CB 0.367 30.088 29.700 0.034 0.000 0.777 403 E HN 0.767 nan 8.360 nan 0.000 0.455 404 S N 0.584 116.362 115.700 0.129 0.000 2.596 404 S HA 0.018 4.487 4.470 -0.002 0.000 0.260 404 S C 0.148 174.875 174.600 0.211 0.000 1.336 404 S CA -0.160 58.126 58.200 0.145 0.000 0.993 404 S CB 0.804 64.088 63.200 0.140 0.000 0.923 404 S HN 0.090 nan 8.310 nan 0.000 0.567 405 D N 0.359 120.860 120.400 0.170 0.000 2.339 405 D HA 0.166 4.804 4.640 -0.002 0.000 0.217 405 D C -0.242 176.141 176.300 0.139 0.000 1.050 405 D CA 0.364 54.480 54.000 0.193 0.000 0.856 405 D CB 0.094 40.962 40.800 0.112 0.000 0.922 405 D HN 0.483 nan 8.370 nan 0.000 0.518 406 Q N 0.164 120.036 119.800 0.120 0.000 2.321 406 Q HA 0.511 4.849 4.340 -0.002 0.000 0.270 406 Q C -1.254 174.772 176.000 0.044 0.000 1.032 406 Q CA -0.949 54.808 55.803 -0.076 0.000 0.784 406 Q CB 1.799 30.505 28.738 -0.053 0.000 1.264 406 Q HN 0.196 nan 8.270 nan 0.000 0.448 407 Y N -1.318 118.970 120.300 -0.020 0.000 2.670 407 Y HA 0.595 5.144 4.550 -0.001 0.000 0.334 407 Y C -0.910 174.891 175.900 -0.164 0.000 1.185 407 Y CA -1.364 56.717 58.100 -0.032 0.000 1.053 407 Y CB 1.161 39.682 38.460 0.102 0.000 1.298 407 Y HN 0.435 nan 8.280 nan 0.000 0.459 414 H N 4.966 124.114 119.070 0.129 0.000 2.481 414 H HA 0.738 5.293 4.556 -0.002 0.000 0.333 414 H C -1.510 173.881 175.328 0.104 0.000 1.066 414 H CA -0.839 55.289 56.048 0.134 0.000 1.209 414 H CB 1.921 31.715 29.762 0.053 0.000 1.445 414 H HN 0.557 nan 8.280 nan 0.000 0.488 415 L N 7.193 128.399 121.223 -0.029 0.000 2.296 415 L HA 0.364 4.703 4.340 -0.002 0.000 0.286 415 L C -1.002 175.668 176.870 -0.334 0.000 1.023 415 L CA -0.556 54.186 54.840 -0.163 0.000 0.812 415 L CB 0.442 42.467 42.059 -0.056 0.000 1.223 415 L HN 0.760 nan 8.230 nan 0.000 0.421 416 C N 2.265 121.383 119.300 -0.304 0.000 2.482 416 C HA 0.967 5.426 4.460 -0.002 0.000 0.317 416 C C -0.209 174.800 174.990 0.032 0.000 1.197 416 C CA -0.554 58.370 59.018 -0.155 0.000 1.432 416 C CB 0.628 28.248 27.740 -0.200 0.000 2.062 416 C HN 0.979 nan 8.230 nan 0.000 0.471 417 S N 0.725 116.464 115.700 0.065 0.000 2.656 417 S HA 0.669 5.138 4.470 -0.002 0.000 0.273 417 S C 0.847 175.495 174.600 0.080 0.000 1.168 417 S CA 0.373 58.655 58.200 0.137 0.000 0.817 417 S CB 1.530 64.844 63.200 0.190 0.000 1.146 417 S HN 1.364 nan 8.310 nan 0.000 0.475 418 T N -0.336 114.274 114.554 0.093 0.000 3.085 418 T HA 0.251 4.600 4.350 -0.002 0.000 0.263 418 T C 0.468 175.135 174.700 -0.054 0.000 1.127 418 T CA 0.578 62.706 62.100 0.047 0.000 1.103 418 T CB -0.298 68.634 68.868 0.107 0.000 0.921 418 T HN 0.460 nan 8.240 nan 0.000 0.510 419 K N 1.066 121.400 120.400 -0.111 0.000 2.656 419 K HA 0.356 4.675 4.320 -0.002 0.000 0.253 419 K C -1.586 174.963 176.600 -0.086 0.000 1.002 419 K CA -0.785 55.371 56.287 -0.219 0.000 0.880 419 K CB 1.270 33.364 32.500 -0.677 0.000 1.232 419 K HN 0.025 nan 8.250 nan 0.000 0.456 420 I N 5.647 126.133 120.570 -0.139 0.000 2.342 420 I HA 0.257 4.426 4.170 -0.002 0.000 0.291 420 I C -2.064 173.857 176.117 -0.325 0.000 1.010 420 I CA -2.587 58.532 61.300 -0.302 0.000 1.308 420 I CB 1.028 38.719 38.000 -0.516 0.000 1.400 420 I HN 0.429 nan 8.210 nan 0.000 0.488 421 P HA 0.291 nan 4.420 nan 0.000 0.251 421 P C -0.978 176.260 177.300 -0.104 0.000 1.718 421 P CA -0.304 62.742 63.100 -0.089 0.000 1.119 421 P CB -0.272 31.408 31.700 -0.034 0.000 1.762 422 Y N 1.110 121.495 120.300 0.141 0.000 2.326 422 Y HA 0.134 4.683 4.550 -0.002 0.000 0.333 422 Y C 2.067 178.044 175.900 0.129 0.000 1.240 422 Y CA 0.097 58.283 58.100 0.143 0.000 1.365 422 Y CB 0.806 39.391 38.460 0.207 0.000 1.289 422 Y HN 0.187 nan 8.280 nan 0.000 0.548 423 K N 0.568 121.127 120.400 0.265 0.000 2.288 423 K HA -0.007 4.312 4.320 -0.002 0.000 0.201 423 K C 0.106 176.797 176.600 0.152 0.000 1.048 423 K CA 1.011 57.398 56.287 0.165 0.000 0.956 423 K CB 0.059 32.631 32.500 0.120 0.000 0.746 423 K HN 0.656 nan 8.250 nan 0.000 0.461 424 S N -2.157 113.652 115.700 0.182 0.000 2.579 424 S HA 0.506 4.975 4.470 -0.002 0.000 0.272 424 S C 0.163 174.828 174.600 0.109 0.000 1.141 424 S CA -0.602 57.666 58.200 0.113 0.000 0.843 424 S CB 1.846 65.086 63.200 0.066 0.000 1.122 424 S HN -0.005 nan 8.310 nan 0.000 0.468 425 A N 0.701 123.529 122.820 0.014 0.000 2.239 425 A HA 0.336 4.654 4.320 -0.002 0.000 0.209 425 A C 1.758 179.363 177.584 0.035 0.000 1.171 425 A CA 1.063 53.051 52.037 -0.081 0.000 0.768 425 A CB -1.293 17.580 19.000 -0.211 0.000 0.790 425 A HN 1.346 nan 8.150 nan 0.000 0.478 426 G N -0.830 107.970 108.800 0.001 0.000 2.813 426 G HA2 0.110 4.068 3.960 -0.002 0.000 0.209 426 G HA3 0.110 4.068 3.960 -0.002 0.000 0.209 426 G C 0.676 175.497 174.900 -0.132 0.000 1.150 426 G CA 0.265 45.327 45.100 -0.063 0.000 0.785 426 G HN 0.513 nan 8.290 nan 0.000 0.535 427 K N -0.338 119.936 120.400 -0.209 0.000 3.150 427 K HA -0.156 4.162 4.320 -0.002 0.000 0.267 427 K C 0.500 176.943 176.600 -0.263 0.000 1.028 427 K CA 0.677 56.556 56.287 -0.681 0.000 0.753 427 K CB -0.542 31.360 32.500 -0.997 0.000 1.288 427 K HN 0.257 nan 8.250 nan 0.000 0.473 428 E N -0.145 120.059 120.200 0.006 0.000 2.389 428 E HA 0.042 4.391 4.350 -0.002 0.000 0.199 428 E C 0.311 177.033 176.600 0.203 0.000 0.978 428 E CA 0.735 57.206 56.400 0.120 0.000 0.912 428 E CB 0.711 30.468 29.700 0.094 0.000 0.907 428 E HN 0.503 nan 8.360 nan 0.000 0.494 429 S N -0.284 115.572 115.700 0.259 0.000 2.564 429 S HA 0.608 5.077 4.470 -0.002 0.000 0.274 429 S C -0.219 174.524 174.600 0.240 0.000 1.124 429 S CA -0.871 57.462 58.200 0.220 0.000 0.869 429 S CB 1.606 64.883 63.200 0.127 0.000 1.105 429 S HN -0.002 nan 8.310 nan 0.000 0.472 430 I N 2.148 122.791 120.570 0.121 0.000 2.365 430 I HA 0.529 4.698 4.170 -0.002 0.000 0.291 430 I C 0.921 177.044 176.117 0.010 0.000 1.004 430 I CA -0.622 60.680 61.300 0.003 0.000 1.311 430 I CB 1.183 39.142 38.000 -0.068 0.000 1.401 430 I HN 0.933 nan 8.210 nan 0.000 0.491 431 A N 4.981 127.797 122.820 -0.008 0.000 2.386 431 A HA 0.185 4.504 4.320 -0.002 0.000 0.246 431 A C 0.119 177.688 177.584 -0.025 0.000 1.089 431 A CA -0.327 51.714 52.037 0.008 0.000 0.790 431 A CB 0.039 19.055 19.000 0.026 0.000 1.042 431 A HN 0.737 nan 8.150 nan 0.000 0.497 432 E N 0.360 120.560 120.200 -0.000 0.000 1.852 432 E HA 0.352 4.701 4.350 -0.002 0.000 0.276 432 E C -0.985 175.602 176.600 -0.022 0.000 1.163 432 E CA 0.135 56.531 56.400 -0.006 0.000 1.117 432 E CB 0.153 29.865 29.700 0.020 0.000 1.124 432 E HN 0.267 nan 8.360 nan 0.000 0.458 433 V N 2.575 122.443 119.914 -0.077 0.000 2.347 433 V HA 0.055 4.174 4.120 -0.002 0.000 0.280 433 V C 1.565 177.607 176.094 -0.087 0.000 1.021 433 V CA -0.472 61.776 62.300 -0.086 0.000 0.847 433 V CB 1.457 33.167 31.823 -0.188 0.000 0.990 433 V HN 0.618 nan 8.190 nan 0.000 0.444 434 E N 2.783 122.976 120.200 -0.012 0.000 2.065 434 E HA -0.275 4.074 4.350 -0.002 0.000 0.201 434 E C 1.336 177.953 176.600 0.028 0.000 1.016 434 E CA 2.228 58.640 56.400 0.020 0.000 0.818 434 E CB 0.184 29.918 29.700 0.057 0.000 0.749 434 E HN 0.818 nan 8.360 nan 0.000 0.453 435 D N -0.145 120.289 120.400 0.056 0.000 2.178 435 D HA -0.140 4.499 4.640 -0.002 0.000 0.201 435 D C 2.026 178.349 176.300 0.040 0.000 0.980 435 D CA 0.857 54.938 54.000 0.135 0.000 0.842 435 D CB -0.100 40.880 40.800 0.301 0.000 0.948 435 D HN 0.310 nan 8.370 nan 0.000 0.472 436 I N 1.128 121.552 120.570 -0.243 0.000 2.233 436 I HA -0.204 3.965 4.170 -0.002 0.000 0.243 436 I C 2.306 178.361 176.117 -0.104 0.000 1.093 436 I CA 0.941 62.033 61.300 -0.346 0.000 1.380 436 I CB -0.134 37.455 38.000 -0.686 0.000 1.067 436 I HN -0.074 nan 8.210 nan 0.000 0.413 437 E N 0.892 121.046 120.200 -0.076 0.000 2.070 437 E HA -0.321 4.027 4.350 -0.002 0.000 0.197 437 E C 2.111 178.718 176.600 0.010 0.000 1.004 437 E CA 1.519 57.906 56.400 -0.021 0.000 0.805 437 E CB -0.173 29.522 29.700 -0.009 0.000 0.744 437 E HN 0.355 nan 8.360 nan 0.000 0.451 438 K N 1.122 121.539 120.400 0.027 0.000 2.020 438 K HA -0.278 4.041 4.320 -0.002 0.000 0.212 438 K C 2.176 178.811 176.600 0.057 0.000 1.050 438 K CA 1.911 58.224 56.287 0.044 0.000 0.929 438 K CB -0.022 32.516 32.500 0.063 0.000 0.714 438 K HN -0.083 nan 8.250 nan 0.000 0.443 439 E N 0.645 120.912 120.200 0.111 0.000 2.208 439 E HA -0.087 4.262 4.350 -0.002 0.000 0.193 439 E C 1.744 178.398 176.600 0.090 0.000 0.988 439 E CA 0.987 57.463 56.400 0.127 0.000 0.828 439 E CB -0.078 29.782 29.700 0.268 0.000 0.763 439 E HN 0.464 nan 8.360 nan 0.000 0.478 440 I N 0.237 120.852 120.570 0.074 0.000 2.252 440 I HA -0.220 3.949 4.170 -0.002 0.000 0.245 440 I C 2.373 178.500 176.117 0.015 0.000 1.102 440 I CA 1.230 62.557 61.300 0.045 0.000 1.385 440 I CB -0.233 37.786 38.000 0.032 0.000 1.064 440 I HN 0.082 nan 8.210 nan 0.000 0.414 441 K N 1.282 121.684 120.400 0.003 0.000 2.057 441 K HA -0.184 4.135 4.320 -0.002 0.000 0.207 441 K C 1.893 178.472 176.600 -0.036 0.000 1.049 441 K CA 1.583 57.854 56.287 -0.028 0.000 0.931 441 K CB -0.032 32.453 32.500 -0.025 0.000 0.714 441 K HN 0.193 nan 8.250 nan 0.000 0.440 442 N N 0.460 119.152 118.700 -0.013 0.000 2.166 442 N HA -0.136 4.603 4.740 -0.002 0.000 0.186 442 N C 1.558 177.053 175.510 -0.025 0.000 1.019 442 N CA 1.411 54.449 53.050 -0.019 0.000 0.856 442 N CB -0.352 38.130 38.487 -0.009 0.000 0.993 442 N HN 0.362 nan 8.380 nan 0.000 0.426 443 A N 0.977 123.789 122.820 -0.012 0.000 1.897 443 A HA 0.060 4.378 4.320 -0.002 0.000 0.215 443 A C 1.405 178.975 177.584 -0.023 0.000 1.181 443 A CA 0.240 52.271 52.037 -0.010 0.000 0.620 443 A CB -0.622 18.385 19.000 0.012 0.000 0.821 443 A HN 0.190 nan 8.150 nan 0.000 0.443 447 V N -0.011 119.892 119.914 -0.018 0.000 2.515 447 V HA 0.042 4.161 4.120 -0.002 0.000 0.250 447 V C 2.173 178.285 176.094 0.030 0.000 1.058 447 V CA 1.926 64.242 62.300 0.026 0.000 1.064 447 V CB -0.825 31.022 31.823 0.040 0.000 0.675 447 V HN 0.294 nan 8.190 nan 0.000 0.461 448 A N 0.791 123.546 122.820 -0.110 0.000 1.902 448 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 448 A C 2.443 179.986 177.584 -0.068 0.000 1.181 448 A CA 1.887 53.782 52.037 -0.238 0.000 0.623 448 A CB -0.578 17.789 19.000 -1.056 0.000 0.818 448 A HN 0.551 nan 8.150 nan 0.000 0.443 449 R N -0.297 120.194 120.500 -0.015 0.000 2.081 449 R HA -0.110 4.229 4.340 -0.002 0.000 0.235 449 R C 2.132 178.490 176.300 0.098 0.000 1.131 449 R CA 1.644 57.818 56.100 0.123 0.000 0.960 449 R CB -0.273 30.089 30.300 0.104 0.000 0.856 449 R HN 0.490 nan 8.270 nan 0.000 0.436 450 K N 0.356 120.819 120.400 0.105 0.000 2.209 450 K HA -0.143 4.176 4.320 -0.002 0.000 0.204 450 K C 1.967 178.665 176.600 0.163 0.000 1.048 450 K CA 0.855 57.241 56.287 0.165 0.000 0.940 450 K CB -0.083 32.547 32.500 0.217 0.000 0.729 450 K HN 0.055 nan 8.250 nan 0.000 0.451 451 L N 1.525 122.834 121.223 0.144 0.000 2.095 451 L HA -0.083 4.256 4.340 -0.002 0.000 0.204 451 L C 2.184 179.007 176.870 -0.080 0.000 1.080 451 L CA 1.650 56.494 54.840 0.008 0.000 0.759 451 L CB -0.308 41.819 42.059 0.113 0.000 0.914 451 L HN -0.040 nan 8.230 nan 0.000 0.439 452 K N -0.705 119.715 120.400 0.032 0.000 2.074 452 K HA -0.317 4.002 4.320 -0.002 0.000 0.209 452 K C 2.197 178.767 176.600 -0.050 0.000 1.048 452 K CA 2.046 58.348 56.287 0.025 0.000 0.926 452 K CB -0.186 32.387 32.500 0.121 0.000 0.713 452 K HN 0.427 nan 8.250 nan 0.000 0.444 453 Q N 0.127 119.906 119.800 -0.035 0.000 2.002 453 Q HA -0.252 4.087 4.340 -0.002 0.000 0.204 453 Q C 1.963 177.894 176.000 -0.115 0.000 0.988 453 Q CA 2.213 57.984 55.803 -0.052 0.000 0.843 453 Q CB -0.851 27.884 28.738 -0.005 0.000 0.908 453 Q HN 0.489 nan 8.270 nan 0.000 0.420 454 Y N 0.618 120.712 120.300 -0.344 0.000 2.014 454 Y HA -0.272 4.276 4.550 -0.003 0.000 0.272 454 Y C 1.801 177.503 175.900 -0.331 0.000 1.164 454 Y CA 2.331 60.148 58.100 -0.470 0.000 1.114 454 Y CB -0.585 37.203 38.460 -1.120 0.000 0.961 454 Y HN 0.230 nan 8.280 nan 0.000 0.489 455 L N -0.282 120.699 121.223 -0.404 0.000 2.349 455 L HA -0.214 4.124 4.340 -0.002 0.000 0.220 455 L C 2.631 179.315 176.870 -0.311 0.000 1.130 455 L CA 1.534 56.124 54.840 -0.416 0.000 0.791 455 L CB -0.709 41.158 42.059 -0.320 0.000 0.918 455 L HN 0.344 nan 8.230 nan 0.000 0.444 456 S N -0.670 114.881 115.700 -0.250 0.000 2.456 456 S HA -0.055 4.414 4.470 -0.002 0.000 0.224 456 S C 1.739 176.227 174.600 -0.186 0.000 1.035 456 S CA 0.291 58.387 58.200 -0.174 0.000 0.940 456 S CB 0.209 63.339 63.200 -0.118 0.000 0.799 456 S HN 0.420 nan 8.310 nan 0.000 0.508 457 E N 1.090 121.150 120.200 -0.233 0.000 2.046 457 E HA 0.039 4.388 4.350 -0.002 0.000 0.190 457 E C 1.373 177.820 176.600 -0.255 0.000 0.982 457 E CA 1.125 57.405 56.400 -0.200 0.000 0.800 457 E CB -0.216 29.394 29.700 -0.150 0.000 0.756 457 E HN 0.581 nan 8.360 nan 0.000 0.449 458 K N 0.000 120.118 120.400 -0.470 0.000 2.780 458 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 458 K CA 0.000 56.032 56.287 -0.426 0.000 0.838 458 K CB 0.000 32.025 32.500 -0.791 0.000 1.064 458 K HN 0.000 nan 8.250 nan 0.000 0.543