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_A 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 XXXFHGTSVA 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 YLSEKRKEQE AKKK 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 0.000 176.589 176.600 -0.019 0.000 0.988 4 K CA 0.000 56.288 56.287 0.002 0.000 0.838 4 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 5 E N 2.166 122.346 120.200 -0.033 0.000 2.529 5 E HA 0.014 4.365 4.350 0.001 0.000 0.259 5 E C -0.686 175.832 176.600 -0.138 0.000 0.966 5 E CA 0.592 56.905 56.400 -0.145 0.000 0.937 5 E CB 0.584 30.144 29.700 -0.234 0.000 0.923 5 E HN 0.316 nan 8.360 nan 0.000 0.468 6 K N 2.785 123.062 120.400 -0.205 0.000 2.274 6 K HA 0.373 4.693 4.320 0.001 0.000 0.262 6 K C -0.562 175.926 176.600 -0.187 0.000 0.961 6 K CA -0.454 55.781 56.287 -0.086 0.000 0.833 6 K CB 0.959 33.435 32.500 -0.039 0.000 1.102 6 K HN 0.234 nan 8.250 nan 0.000 0.436 7 F N 1.133 121.083 119.950 0.001 0.000 2.408 7 F HA 0.352 4.880 4.527 0.001 0.000 0.344 7 F C 0.611 176.412 175.800 0.001 0.000 1.112 7 F CA -0.185 57.816 58.000 0.001 0.000 1.096 7 F CB 1.973 40.973 39.000 -0.000 0.000 1.129 7 F HN 0.348 nan 8.300 nan 0.000 0.486 8 T N 1.476 116.120 114.554 0.150 0.000 2.896 8 T HA 0.425 4.776 4.350 0.001 0.000 0.297 8 T C -1.012 173.737 174.700 0.082 0.000 1.108 8 T CA -0.753 61.402 62.100 0.091 0.000 1.004 8 T CB 2.001 70.894 68.868 0.042 0.000 1.159 8 T HN 0.527 nan 8.240 nan 0.000 0.499 9 S N 1.326 117.061 115.700 0.059 0.000 2.621 9 S HA 0.876 5.346 4.470 0.001 0.000 0.302 9 S C -1.204 173.418 174.600 0.037 0.000 1.093 9 S CA -0.674 57.552 58.200 0.044 0.000 1.017 9 S CB 0.455 63.675 63.200 0.033 0.000 1.077 9 S HN 0.536 nan 8.310 nan 0.000 0.517 10 L N 2.620 123.863 121.223 0.032 0.000 2.370 10 L HA 0.532 4.872 4.340 0.001 0.000 0.266 10 L C 0.161 177.053 176.870 0.036 0.000 1.002 10 L CA -0.823 54.044 54.840 0.045 0.000 0.818 10 L CB 2.467 44.574 42.059 0.080 0.000 1.325 10 L HN 0.869 nan 8.230 nan 0.000 0.418 11 S N 1.127 116.858 115.700 0.052 0.000 2.632 11 S HA 0.383 4.854 4.470 0.001 0.000 0.267 11 S C -2.076 172.580 174.600 0.095 0.000 1.276 11 S CA -1.073 57.161 58.200 0.057 0.000 0.998 11 S CB 1.343 64.580 63.200 0.062 0.000 0.953 11 S HN 0.405 nan 8.310 nan 0.000 0.547 12 P HA -0.012 nan 4.420 nan 0.000 0.218 12 P C 1.483 178.984 177.300 0.336 0.000 1.148 12 P CA 1.754 64.976 63.100 0.203 0.000 0.822 12 P CB -0.225 31.605 31.700 0.216 0.000 0.784 13 A N -0.164 122.793 122.820 0.228 0.000 1.898 13 A HA -0.223 4.097 4.320 0.001 0.000 0.216 13 A C 2.304 179.992 177.584 0.174 0.000 1.181 13 A CA 1.634 53.796 52.037 0.207 0.000 0.620 13 A CB -1.250 17.821 19.000 0.119 0.000 0.819 13 A HN 0.161 nan 8.150 nan 0.000 0.442 14 E N -1.537 118.741 120.200 0.131 0.000 2.152 14 E HA -0.137 4.213 4.350 0.001 0.000 0.192 14 E C 1.652 178.303 176.600 0.084 0.000 0.983 14 E CA 0.802 57.253 56.400 0.085 0.000 0.818 14 E CB -0.188 29.549 29.700 0.062 0.000 0.758 14 E HN 0.608 nan 8.360 nan 0.000 0.467 15 F N 0.336 120.249 119.950 -0.061 0.000 2.046 15 F HA -0.240 4.288 4.527 0.001 0.000 0.297 15 F C 1.594 177.251 175.800 -0.238 0.000 1.123 15 F CA 1.690 59.570 58.000 -0.200 0.000 1.199 15 F CB -0.416 38.374 39.000 -0.349 0.000 0.972 15 F HN 0.006 nan 8.300 nan 0.000 0.474 16 F N 0.514 120.478 119.950 0.022 0.000 2.325 16 F HA -0.045 4.483 4.527 0.001 0.000 0.299 16 F C 2.391 178.129 175.800 -0.104 0.000 1.090 16 F CA 1.134 59.072 58.000 -0.104 0.000 1.392 16 F CB -0.769 38.243 39.000 0.021 0.000 1.053 16 F HN -0.066 nan 8.300 nan 0.000 0.521 17 K N 1.272 121.721 120.400 0.081 0.000 2.148 17 K HA -0.112 4.209 4.320 0.001 0.000 0.204 17 K C 1.928 178.510 176.600 -0.030 0.000 1.050 17 K CA 1.191 57.490 56.287 0.021 0.000 0.942 17 K CB -0.117 32.389 32.500 0.011 0.000 0.724 17 K HN 0.223 nan 8.250 nan 0.000 0.446 18 R N 0.245 120.693 120.500 -0.087 0.000 2.193 18 R HA 0.065 4.406 4.340 0.001 0.000 0.213 18 R C 0.130 176.345 176.300 -0.142 0.000 1.055 18 R CA 0.681 56.714 56.100 -0.111 0.000 0.995 18 R CB 0.143 30.362 30.300 -0.135 0.000 0.893 18 R HN 0.166 nan 8.270 nan 0.000 0.459 19 N N 0.114 118.691 118.700 -0.204 0.000 2.733 19 N HA 0.126 4.867 4.740 0.001 0.000 0.271 19 N C -2.464 173.012 175.510 -0.057 0.000 1.720 19 N CA -1.000 51.935 53.050 -0.192 0.000 0.803 19 N CB 1.591 39.830 38.487 -0.413 0.000 1.208 19 N HN -0.064 nan 8.380 nan 0.000 0.498 20 P HA -0.080 nan 4.420 nan 0.000 0.220 20 P C 0.974 178.378 177.300 0.173 0.000 1.148 20 P CA 1.202 64.392 63.100 0.150 0.000 0.803 20 P CB 0.585 32.420 31.700 0.225 0.000 0.782 21 E N -0.305 119.955 120.200 0.100 0.000 2.130 21 E HA -0.172 4.179 4.350 0.001 0.000 0.196 21 E C 1.793 178.431 176.600 0.062 0.000 0.998 21 E CA 0.870 57.306 56.400 0.061 0.000 0.806 21 E CB -1.225 28.487 29.700 0.020 0.000 0.738 21 E HN 0.102 nan 8.360 nan 0.000 0.459 22 L N -0.244 121.024 121.223 0.075 0.000 2.261 22 L HA -0.077 4.263 4.340 0.001 0.000 0.216 22 L C 1.762 178.737 176.870 0.174 0.000 1.114 22 L CA 1.614 56.522 54.840 0.114 0.000 0.777 22 L CB -0.654 41.468 42.059 0.104 0.000 0.910 22 L HN 0.152 nan 8.230 nan 0.000 0.440 23 A N -2.195 120.747 122.820 0.204 0.000 2.430 23 A HA 0.549 4.869 4.320 0.001 0.000 0.243 23 A C 1.461 179.142 177.584 0.162 0.000 1.254 23 A CA 0.485 52.621 52.037 0.165 0.000 0.914 23 A CB -0.138 18.924 19.000 0.103 0.000 0.998 23 A HN 0.463 nan 8.150 nan 0.000 0.515 24 G N -1.519 107.314 108.800 0.054 0.000 2.134 24 G HA2 -0.206 3.754 3.960 0.001 0.000 0.209 24 G HA3 -0.206 3.754 3.960 0.001 0.000 0.209 24 G C -0.105 174.527 174.900 -0.447 0.000 0.993 24 G CA 0.012 44.987 45.100 -0.208 0.000 0.669 24 G HN 0.424 nan 8.290 nan 0.000 0.519 25 F N 0.708 120.547 119.950 -0.185 0.000 2.627 25 F HA 0.352 4.880 4.527 0.001 0.000 0.329 25 F C -0.888 174.813 175.800 -0.165 0.000 1.378 25 F CA -1.647 56.173 58.000 -0.299 0.000 1.134 25 F CB 1.456 40.219 39.000 -0.395 0.000 1.229 25 F HN -0.001 nan 8.300 nan 0.000 0.537 26 P HA -0.032 nan 4.420 nan 0.000 0.222 26 P C -0.535 176.780 177.300 0.025 0.000 1.157 26 P CA 0.991 64.091 63.100 -0.001 0.000 0.816 26 P CB 0.527 32.192 31.700 -0.059 0.000 0.813 27 N N -2.591 116.093 118.700 -0.027 0.000 2.708 27 N HA 0.210 4.951 4.740 0.001 0.000 0.257 27 N C -2.859 172.657 175.510 0.009 0.000 1.373 27 N CA -1.779 51.284 53.050 0.022 0.000 0.843 27 N CB 1.338 39.824 38.487 -0.001 0.000 1.503 27 N HN -0.387 nan 8.380 nan 0.000 0.504 28 P HA -0.095 nan 4.420 nan 0.000 0.216 28 P C 1.302 178.623 177.300 0.036 0.000 1.150 28 P CA 2.014 65.190 63.100 0.126 0.000 0.837 28 P CB 0.027 31.808 31.700 0.135 0.000 0.786 29 A N 0.121 122.942 122.820 0.003 0.000 1.858 29 A HA -0.210 4.110 4.320 0.001 0.000 0.216 29 A C 2.421 179.970 177.584 -0.058 0.000 1.190 29 A CA 2.056 54.083 52.037 -0.017 0.000 0.617 29 A CB -1.153 17.837 19.000 -0.017 0.000 0.827 29 A HN 0.031 nan 8.150 nan 0.000 0.443 30 R N 0.173 120.588 120.500 -0.141 0.000 2.148 30 R HA 0.058 4.398 4.340 0.001 0.000 0.227 30 R C 1.982 178.054 176.300 -0.379 0.000 1.103 30 R CA 1.759 57.681 56.100 -0.296 0.000 0.983 30 R CB -0.711 29.335 30.300 -0.422 0.000 0.874 30 R HN 0.376 nan 8.270 nan 0.000 0.451 31 A N 0.641 123.238 122.820 -0.371 0.000 1.873 31 A HA -0.077 4.243 4.320 0.001 0.000 0.215 31 A C 2.008 179.445 177.584 -0.245 0.000 1.186 31 A CA 1.360 53.087 52.037 -0.516 0.000 0.616 31 A CB -0.710 17.981 19.000 -0.516 0.000 0.823 31 A HN 0.373 nan 8.150 nan 0.000 0.442 32 L N -1.459 119.715 121.223 -0.082 0.000 2.046 32 L HA -0.149 4.191 4.340 0.001 0.000 0.208 32 L C 2.310 179.149 176.870 -0.051 0.000 1.077 32 L CA 2.443 57.270 54.840 -0.022 0.000 0.747 32 L CB -0.938 41.101 42.059 -0.033 0.000 0.896 32 L HN 0.539 nan 8.230 nan 0.000 0.432 33 Y N -0.244 119.945 120.300 -0.184 0.000 2.224 33 Y HA -0.276 4.274 4.550 0.001 0.000 0.289 33 Y C 2.677 178.382 175.900 -0.325 0.000 1.146 33 Y CA 2.058 60.034 58.100 -0.207 0.000 1.182 33 Y CB -0.132 38.249 38.460 -0.131 0.000 0.983 33 Y HN 0.392 nan 8.280 nan 0.000 0.524 34 Q N -0.228 119.363 119.800 -0.349 0.000 2.172 34 Q HA -0.097 4.244 4.340 0.001 0.000 0.200 34 Q C 2.029 177.807 176.000 -0.369 0.000 0.964 34 Q CA 2.221 57.712 55.803 -0.521 0.000 0.855 34 Q CB -0.323 27.856 28.738 -0.933 0.000 0.918 34 Q HN 0.465 nan 8.270 nan 0.000 0.444 35 T N -0.541 113.889 114.554 -0.206 0.000 2.737 35 T HA -0.100 4.250 4.350 0.001 0.000 0.265 35 T C 1.773 176.403 174.700 -0.117 0.000 1.038 35 T CA 1.344 63.434 62.100 -0.018 0.000 1.144 35 T CB -0.391 68.537 68.868 0.099 0.000 0.866 35 T HN 0.084 nan 8.240 nan 0.000 0.434 36 V N 1.866 121.651 119.914 -0.216 0.000 2.252 36 V HA -0.248 3.872 4.120 0.001 0.000 0.249 36 V C 2.670 178.540 176.094 -0.373 0.000 1.056 36 V CA 2.044 64.181 62.300 -0.272 0.000 1.022 36 V CB -0.667 30.946 31.823 -0.350 0.000 0.641 36 V HN 0.395 nan 8.190 nan 0.000 0.445 37 R N -0.079 120.029 120.500 -0.653 0.000 2.080 37 R HA -0.206 4.134 4.340 0.001 0.000 0.236 37 R C 2.335 178.445 176.300 -0.316 0.000 1.137 37 R CA 2.037 57.665 56.100 -0.787 0.000 0.943 37 R CB -0.311 29.334 30.300 -1.092 0.000 0.846 37 R HN 0.559 nan 8.270 nan 0.000 0.431 38 E N 0.760 120.828 120.200 -0.220 0.000 2.077 38 E HA -0.199 4.152 4.350 0.001 0.000 0.193 38 E C 2.194 178.781 176.600 -0.021 0.000 0.989 38 E CA 1.201 57.554 56.400 -0.077 0.000 0.800 38 E CB -0.216 29.477 29.700 -0.012 0.000 0.746 38 E HN 0.450 nan 8.360 nan 0.000 0.452 39 L N 0.457 121.668 121.223 -0.021 0.000 2.027 39 L HA -0.144 4.197 4.340 0.001 0.000 0.206 39 L C 2.644 179.539 176.870 0.042 0.000 1.074 39 L CA 0.953 55.812 54.840 0.032 0.000 0.745 39 L CB -0.483 41.596 42.059 0.033 0.000 0.898 39 L HN 0.081 nan 8.230 nan 0.000 0.433 40 I N -0.108 120.477 120.570 0.023 0.000 2.226 40 I HA -0.281 3.890 4.170 0.001 0.000 0.245 40 I C 2.419 178.604 176.117 0.114 0.000 1.100 40 I CA 1.368 62.725 61.300 0.095 0.000 1.374 40 I CB -0.285 37.799 38.000 0.140 0.000 1.057 40 I HN 0.292 nan 8.210 nan 0.000 0.413 41 E N 0.731 120.984 120.200 0.088 0.000 2.077 41 E HA -0.195 4.156 4.350 0.001 0.000 0.193 41 E C 1.931 178.571 176.600 0.068 0.000 0.989 41 E CA 1.081 57.536 56.400 0.091 0.000 0.800 41 E CB -0.067 29.676 29.700 0.072 0.000 0.746 41 E HN 0.431 nan 8.360 nan 0.000 0.452 42 N N 0.233 118.964 118.700 0.051 0.000 2.120 42 N HA -0.100 4.640 4.740 0.001 0.000 0.188 42 N C 1.859 177.407 175.510 0.064 0.000 1.024 42 N CA 1.045 54.122 53.050 0.045 0.000 0.852 42 N CB -0.334 38.181 38.487 0.047 0.000 1.003 42 N HN -0.027 nan 8.380 nan 0.000 0.424 43 S N 0.992 116.737 115.700 0.075 0.000 2.368 43 S HA 0.011 4.481 4.470 0.001 0.000 0.225 43 S C 2.102 176.743 174.600 0.068 0.000 1.030 43 S CA 0.658 58.899 58.200 0.069 0.000 0.999 43 S CB -0.210 63.030 63.200 0.066 0.000 0.844 43 S HN 0.245 nan 8.310 nan 0.000 0.459 44 L N 1.154 122.427 121.223 0.084 0.000 2.093 44 L HA -0.113 4.228 4.340 0.001 0.000 0.208 44 L C 2.066 178.995 176.870 0.098 0.000 1.085 44 L CA 0.994 55.888 54.840 0.090 0.000 0.755 44 L CB -0.518 41.608 42.059 0.113 0.000 0.904 44 L HN 0.170 nan 8.230 nan 0.000 0.435 45 D N 0.195 120.647 120.400 0.087 0.000 2.178 45 D HA -0.129 4.511 4.640 0.001 0.000 0.201 45 D C 2.139 178.513 176.300 0.124 0.000 0.980 45 D CA 1.355 55.407 54.000 0.085 0.000 0.842 45 D CB 0.066 40.898 40.800 0.054 0.000 0.948 45 D HN 0.293 nan 8.370 nan 0.000 0.472 46 A N -0.020 122.864 122.820 0.107 0.000 2.168 46 A HA -0.031 4.290 4.320 0.001 0.000 0.215 46 A C 2.041 179.706 177.584 0.135 0.000 1.152 46 A CA 1.858 53.962 52.037 0.111 0.000 0.716 46 A CB -0.258 18.781 19.000 0.066 0.000 0.794 46 A HN 0.376 nan 8.150 nan 0.000 0.465 47 T N -2.266 112.369 114.554 0.135 0.000 3.286 47 T HA -0.006 4.345 4.350 0.001 0.000 0.237 47 T C 1.536 176.328 174.700 0.153 0.000 0.969 47 T CA 0.760 62.940 62.100 0.133 0.000 1.298 47 T CB -0.632 68.287 68.868 0.085 0.000 1.053 47 T HN 0.374 nan 8.240 nan 0.000 0.402 48 D N 1.887 122.376 120.400 0.147 0.000 2.178 48 D HA -0.053 4.587 4.640 0.001 0.000 0.202 48 D C 1.938 178.276 176.300 0.064 0.000 0.974 48 D CA 0.632 54.718 54.000 0.143 0.000 0.841 48 D CB -0.906 40.057 40.800 0.271 0.000 0.953 48 D HN 0.368 nan 8.370 nan 0.000 0.478 49 V N 0.283 120.227 119.914 0.050 0.000 3.078 49 V HA -0.119 4.001 4.120 0.001 0.000 0.265 49 V C 1.281 177.225 176.094 -0.249 0.000 1.122 49 V CA 1.147 63.397 62.300 -0.083 0.000 1.141 49 V CB -0.823 30.949 31.823 -0.085 0.000 0.735 49 V HN 0.427 nan 8.190 nan 0.000 0.498 50 H N -0.617 118.462 119.070 0.016 0.000 2.512 50 H HA 0.320 4.877 4.556 0.001 0.000 0.276 50 H C 1.720 177.050 175.328 0.002 0.000 1.126 50 H CA 0.684 56.734 56.048 0.005 0.000 1.060 50 H CB 0.669 30.434 29.762 0.004 0.000 1.646 50 H HN 0.430 nan 8.280 nan 0.000 0.571 51 G N 1.703 110.537 108.800 0.057 0.000 2.143 51 G HA2 -0.278 3.683 3.960 0.001 0.000 0.248 51 G HA3 -0.278 3.683 3.960 0.001 0.000 0.248 51 G C 0.146 175.079 174.900 0.054 0.000 0.991 51 G CA 0.119 45.236 45.100 0.027 0.000 0.689 51 G HN 0.341 nan 8.290 nan 0.000 0.522 52 I N 0.840 121.467 120.570 0.094 0.000 2.359 52 I HA 0.348 4.519 4.170 0.001 0.000 0.294 52 I C 1.010 177.196 176.117 0.115 0.000 0.987 52 I CA -0.976 60.388 61.300 0.106 0.000 1.225 52 I CB 1.338 39.421 38.000 0.138 0.000 1.366 52 I HN -0.063 nan 8.210 nan 0.000 0.466 53 L N 8.488 129.775 121.223 0.107 0.000 2.456 53 L HA 0.204 4.545 4.340 0.001 0.000 0.277 53 L C -2.175 174.734 176.870 0.065 0.000 1.124 53 L CA -1.601 53.319 54.840 0.132 0.000 0.880 53 L CB -0.257 41.866 42.059 0.106 0.000 1.192 53 L HN 0.235 nan 8.230 nan 0.000 0.463 54 P HA 0.066 nan 4.420 nan 0.000 0.271 54 P C -0.701 176.495 177.300 -0.174 0.000 1.220 54 P CA -0.141 62.910 63.100 -0.081 0.000 0.768 54 P CB 0.545 32.161 31.700 -0.140 0.000 0.848 55 N N 3.912 122.523 118.700 -0.149 0.000 2.531 55 N HA 0.348 5.088 4.740 0.001 0.000 0.268 55 N C -1.478 173.952 175.510 -0.134 0.000 1.023 55 N CA -0.301 52.662 53.050 -0.145 0.000 0.896 55 N CB 0.630 39.075 38.487 -0.070 0.000 1.233 55 N HN 0.271 nan 8.380 nan 0.000 0.512 56 I N 2.828 123.289 120.570 -0.182 0.000 2.466 56 I HA 0.331 4.502 4.170 0.001 0.000 0.289 56 I C -0.311 175.846 176.117 0.067 0.000 1.026 56 I CA -0.744 60.514 61.300 -0.071 0.000 1.078 56 I CB 1.916 39.852 38.000 -0.106 0.000 1.249 56 I HN 0.114 nan 8.210 nan 0.000 0.429 57 K N 7.304 127.761 120.400 0.096 0.000 2.323 57 K HA 0.690 5.011 4.320 0.001 0.000 0.259 57 K C -1.139 175.556 176.600 0.159 0.000 0.947 57 K CA -0.630 55.745 56.287 0.148 0.000 0.819 57 K CB 2.443 35.009 32.500 0.110 0.000 1.109 57 K HN 0.427 nan 8.250 nan 0.000 0.429 58 I N 2.182 122.888 120.570 0.227 0.000 2.406 58 I HA 0.208 4.378 4.170 0.001 0.000 0.290 58 I C -0.033 176.255 176.117 0.286 0.000 0.999 58 I CA -0.438 61.001 61.300 0.231 0.000 1.124 58 I CB 2.042 40.166 38.000 0.207 0.000 1.289 58 I HN 0.648 nan 8.210 nan 0.000 0.441 59 T N 4.341 119.000 114.554 0.175 0.000 2.876 59 T HA 0.794 5.144 4.350 0.001 0.000 0.289 59 T C -0.618 174.137 174.700 0.091 0.000 1.014 59 T CA -0.668 61.498 62.100 0.111 0.000 0.986 59 T CB 1.607 70.502 68.868 0.044 0.000 1.021 59 T HN 0.332 nan 8.240 nan 0.000 0.458 60 I N 2.090 122.677 120.570 0.027 0.000 2.439 60 I HA 0.419 4.590 4.170 0.001 0.000 0.285 60 I C -1.183 174.905 176.117 -0.049 0.000 1.021 60 I CA -0.726 60.576 61.300 0.004 0.000 1.091 60 I CB 1.776 39.748 38.000 -0.046 0.000 1.242 60 I HN 0.679 nan 8.210 nan 0.000 0.439 61 D N 5.817 126.231 120.400 0.023 0.000 2.350 61 D HA 0.446 5.086 4.640 0.001 0.000 0.245 61 D C -0.622 175.678 176.300 -0.000 0.000 1.036 61 D CA -0.477 53.516 54.000 -0.012 0.000 0.848 61 D CB 2.647 43.430 40.800 -0.028 0.000 1.307 61 D HN 0.332 nan 8.370 nan 0.000 0.469 62 L N 3.609 124.763 121.223 -0.114 0.000 2.319 62 L HA 0.311 4.651 4.340 0.001 0.000 0.280 62 L C 0.715 177.466 176.870 -0.198 0.000 1.099 62 L CA -0.035 54.604 54.840 -0.334 0.000 0.828 62 L CB 0.473 42.322 42.059 -0.350 0.000 1.150 62 L HN 0.635 nan 8.230 nan 0.000 0.442 63 I N -0.120 120.336 120.570 -0.190 0.000 4.154 63 I HA 0.371 4.542 4.170 0.001 0.000 0.334 63 I C -0.327 175.727 176.117 -0.104 0.000 1.371 63 I CA 0.042 61.277 61.300 -0.107 0.000 1.110 63 I CB 0.786 38.751 38.000 -0.057 0.000 1.085 63 I HN 0.451 nan 8.210 nan 0.000 0.398 64 D N 1.738 122.049 120.400 -0.149 0.000 2.318 64 D HA 0.026 4.666 4.640 0.001 0.000 0.233 64 D C 0.016 176.238 176.300 -0.131 0.000 1.348 64 D CA -0.103 53.832 54.000 -0.108 0.000 0.983 64 D CB 1.257 42.015 40.800 -0.070 0.000 1.416 64 D HN 0.042 nan 8.370 nan 0.000 0.558 65 D N 2.426 122.762 120.400 -0.107 0.000 2.144 65 D HA -0.131 4.510 4.640 0.001 0.000 0.199 65 D C 1.646 177.917 176.300 -0.047 0.000 0.984 65 D CA 1.221 55.169 54.000 -0.086 0.000 0.834 65 D CB 0.467 41.236 40.800 -0.051 0.000 0.955 65 D HN 0.500 nan 8.370 nan 0.000 0.465 66 A N 1.082 123.881 122.820 -0.036 0.000 1.845 66 A HA -0.155 4.166 4.320 0.001 0.000 0.215 66 A C 2.258 179.836 177.584 -0.010 0.000 1.195 66 A CA 1.471 53.498 52.037 -0.016 0.000 0.616 66 A CB -0.517 18.474 19.000 -0.014 0.000 0.832 66 A HN 0.225 nan 8.150 nan 0.000 0.443 67 R N -0.916 119.573 120.500 -0.018 0.000 2.299 67 R HA 0.092 4.433 4.340 0.001 0.000 0.197 67 R C -0.145 176.155 176.300 0.000 0.000 0.971 67 R CA 0.399 56.496 56.100 -0.006 0.000 1.030 67 R CB -0.040 30.257 30.300 -0.006 0.000 0.932 67 R HN 0.606 nan 8.270 nan 0.000 0.477 68 Q N 0.859 120.639 119.800 -0.034 0.000 2.452 68 Q HA -0.179 4.162 4.340 0.001 0.000 0.318 68 Q C -0.856 175.134 176.000 -0.018 0.000 1.386 68 Q CA 0.511 56.286 55.803 -0.047 0.000 0.872 68 Q CB -0.804 28.005 28.738 0.117 0.000 1.151 68 Q HN 0.279 nan 8.270 nan 0.000 0.417 69 I N 0.954 121.463 120.570 -0.101 0.000 2.353 69 I HA 0.294 4.464 4.170 0.001 0.000 0.293 69 I C 0.337 176.374 176.117 -0.134 0.000 0.992 69 I CA -0.032 61.267 61.300 -0.003 0.000 1.268 69 I CB 0.524 38.526 38.000 0.003 0.000 1.387 69 I HN 0.069 nan 8.210 nan 0.000 0.478 70 Y N 4.146 124.483 120.300 0.062 0.000 2.468 70 Y HA 0.409 4.960 4.550 0.001 0.000 0.342 70 Y C 0.383 176.308 175.900 0.042 0.000 1.021 70 Y CA -0.813 57.312 58.100 0.042 0.000 1.079 70 Y CB 2.011 40.506 38.460 0.058 0.000 1.226 70 Y HN 0.409 nan 8.280 nan 0.000 0.460 71 K N 2.228 122.724 120.400 0.161 0.000 2.213 71 K HA 0.648 4.969 4.320 0.001 0.000 0.270 71 K C -1.764 174.902 176.600 0.110 0.000 1.002 71 K CA -0.510 55.842 56.287 0.109 0.000 0.868 71 K CB 0.973 33.505 32.500 0.055 0.000 1.093 71 K HN 0.528 nan 8.250 nan 0.000 0.454 72 V N 4.949 124.923 119.914 0.101 0.000 2.384 72 V HA 0.269 4.390 4.120 0.001 0.000 0.287 72 V C -0.357 175.777 176.094 0.066 0.000 1.020 72 V CA -0.848 61.502 62.300 0.083 0.000 0.850 72 V CB 1.201 33.072 31.823 0.079 0.000 0.987 72 V HN 0.862 nan 8.190 nan 0.000 0.436 73 N N 3.723 122.462 118.700 0.065 0.000 2.399 73 N HA 0.609 5.349 4.740 0.001 0.000 0.280 73 N C -1.655 173.896 175.510 0.069 0.000 1.008 73 N CA -0.338 52.747 53.050 0.058 0.000 0.894 73 N CB 2.166 40.683 38.487 0.051 0.000 1.273 73 N HN 0.414 nan 8.380 nan 0.000 0.486 74 V N 3.572 123.524 119.914 0.063 0.000 2.448 74 V HA 0.440 4.560 4.120 0.001 0.000 0.295 74 V C -0.313 175.821 176.094 0.067 0.000 1.025 74 V CA -0.644 61.698 62.300 0.071 0.000 0.859 74 V CB 1.712 33.574 31.823 0.065 0.000 0.988 74 V HN 0.372 nan 8.190 nan 0.000 0.431 75 V N 4.824 124.779 119.914 0.068 0.000 2.487 75 V HA 0.614 4.734 4.120 0.001 0.000 0.298 75 V C -0.602 175.510 176.094 0.030 0.000 1.028 75 V CA -0.570 61.764 62.300 0.057 0.000 0.860 75 V CB 1.952 33.817 31.823 0.070 0.000 0.991 75 V HN 1.117 nan 8.190 nan 0.000 0.427 76 D N 2.208 122.608 120.400 0.001 0.000 2.531 76 D HA 0.387 5.027 4.640 0.001 0.000 0.244 76 D C -0.120 176.105 176.300 -0.125 0.000 1.090 76 D CA -0.856 53.120 54.000 -0.041 0.000 0.989 76 D CB 1.183 41.976 40.800 -0.010 0.000 1.433 76 D HN 0.390 nan 8.370 nan 0.000 0.492 77 N N -0.151 118.448 118.700 -0.168 0.000 2.546 77 N HA 0.235 4.976 4.740 0.001 0.000 0.286 77 N C 0.252 175.639 175.510 -0.205 0.000 1.259 77 N CA -0.634 52.207 53.050 -0.347 0.000 0.939 77 N CB 0.487 38.768 38.487 -0.342 0.000 1.243 77 N HN 0.512 nan 8.380 nan 0.000 0.511 78 G N 0.533 109.308 108.800 -0.042 0.000 2.508 78 G HA2 0.344 4.304 3.960 0.001 0.000 0.278 78 G HA3 0.344 4.304 3.960 0.001 0.000 0.278 78 G C 1.060 176.064 174.900 0.174 0.000 1.389 78 G CA -0.678 44.473 45.100 0.084 0.000 1.050 78 G HN 0.350 nan 8.290 nan 0.000 0.522 79 I N -1.601 119.001 120.570 0.052 0.000 3.334 79 I HA 0.307 4.478 4.170 0.001 0.000 0.282 79 I C 1.223 177.334 176.117 -0.010 0.000 1.313 79 I CA 0.424 61.698 61.300 -0.044 0.000 1.396 79 I CB -1.111 36.736 38.000 -0.255 0.000 1.054 79 I HN 0.885 nan 8.210 nan 0.000 0.495 80 G N 2.221 111.045 108.800 0.039 0.000 2.752 80 G HA2 -0.200 3.760 3.960 0.001 0.000 0.234 80 G HA3 -0.200 3.760 3.960 0.001 0.000 0.234 80 G C -0.518 174.404 174.900 0.038 0.000 1.367 80 G CA 0.035 45.171 45.100 0.060 0.000 0.879 80 G HN 0.397 nan 8.290 nan 0.000 0.563 81 I N 0.514 121.122 120.570 0.063 0.000 2.534 81 I HA 0.306 4.476 4.170 0.001 0.000 0.288 81 I C -2.463 173.652 176.117 -0.003 0.000 1.077 81 I CA -1.910 59.411 61.300 0.034 0.000 1.051 81 I CB 2.402 40.456 38.000 0.090 0.000 1.234 81 I HN 0.195 nan 8.210 nan 0.000 0.425 82 P HA 0.072 nan 4.420 nan 0.000 0.261 82 P C -1.974 175.257 177.300 -0.116 0.000 1.183 82 P CA -0.706 62.349 63.100 -0.076 0.000 0.761 82 P CB 0.144 31.818 31.700 -0.044 0.000 0.785 83 P HA -0.240 nan 4.420 nan 0.000 0.216 83 P C 1.504 178.793 177.300 -0.018 0.000 1.153 83 P CA 1.600 64.589 63.100 -0.185 0.000 0.858 83 P CB -0.304 31.033 31.700 -0.605 0.000 0.789 84 Q N -0.288 119.490 119.800 -0.038 0.000 2.364 84 Q HA -0.161 4.179 4.340 0.001 0.000 0.209 84 Q C 1.248 177.227 176.000 -0.035 0.000 0.977 84 Q CA 1.459 57.261 55.803 -0.001 0.000 0.885 84 Q CB -0.843 27.898 28.738 0.004 0.000 0.941 84 Q HN 0.325 nan 8.270 nan 0.000 0.464 85 E N 0.565 120.733 120.200 -0.053 0.000 2.447 85 E HA 0.062 4.412 4.350 0.001 0.000 0.195 85 E C 2.144 178.678 176.600 -0.110 0.000 1.028 85 E CA 0.236 56.611 56.400 -0.041 0.000 0.876 85 E CB 0.227 29.942 29.700 0.026 0.000 0.885 85 E HN 0.161 nan 8.360 nan 0.000 0.500 86 V N 2.116 121.904 119.914 -0.210 0.000 2.255 86 V HA -0.218 3.902 4.120 0.001 0.000 0.247 86 V C -0.683 175.284 176.094 -0.212 0.000 1.051 86 V CA 2.189 64.317 62.300 -0.287 0.000 1.018 86 V CB -1.445 29.826 31.823 -0.919 0.000 0.641 86 V HN 0.165 nan 8.190 nan 0.000 0.445 87 P HA -0.122 nan 4.420 nan 0.000 0.214 87 P C 1.310 178.519 177.300 -0.151 0.000 1.163 87 P CA 1.545 64.553 63.100 -0.153 0.000 0.889 87 P CB -0.126 31.517 31.700 -0.095 0.000 0.790 88 N N -0.891 117.641 118.700 -0.281 0.000 2.188 88 N HA -0.070 4.670 4.740 0.001 0.000 0.184 88 N C 1.690 176.979 175.510 -0.368 0.000 1.018 88 N CA 1.404 54.138 53.050 -0.528 0.000 0.858 88 N CB -0.977 36.788 38.487 -1.203 0.000 0.989 88 N HN 0.045 nan 8.380 nan 0.000 0.426 89 A N -0.353 122.343 122.820 -0.206 0.000 1.969 89 A HA -0.016 4.304 4.320 0.001 0.000 0.218 89 A C 1.459 178.778 177.584 -0.442 0.000 1.169 89 A CA 1.006 52.910 52.037 -0.221 0.000 0.635 89 A CB -0.507 18.279 19.000 -0.357 0.000 0.810 89 A HN 0.242 nan 8.150 nan 0.000 0.445 90 F N -1.638 118.263 119.950 -0.081 0.000 2.704 90 F HA 0.313 4.841 4.527 0.001 0.000 0.304 90 F C 1.984 177.751 175.800 -0.054 0.000 1.094 90 F CA 0.522 58.486 58.000 -0.060 0.000 1.275 90 F CB 0.530 39.484 39.000 -0.076 0.000 1.073 90 F HN 0.258 nan 8.300 nan 0.000 0.586 91 G N -0.220 108.615 108.800 0.058 0.000 3.342 91 G HA2 0.151 4.112 3.960 0.001 0.000 0.252 91 G HA3 0.151 4.112 3.960 0.001 0.000 0.252 91 G C 0.120 175.014 174.900 -0.010 0.000 1.011 91 G CA -0.234 44.883 45.100 0.027 0.000 0.869 91 G HN 0.073 nan 8.290 nan 0.000 0.514 92 R N 1.168 121.649 120.500 -0.032 0.000 2.435 92 R HA 0.481 4.821 4.340 0.001 0.000 0.308 92 R C -0.850 175.494 176.300 0.073 0.000 0.975 92 R CA -0.338 55.758 56.100 -0.007 0.000 0.867 92 R CB 1.672 31.910 30.300 -0.103 0.000 1.171 92 R HN -0.076 nan 8.270 nan 0.000 0.470 93 V N 6.350 126.320 119.914 0.092 0.000 2.694 93 V HA -0.017 4.104 4.120 0.001 0.000 0.306 93 V C 1.158 177.360 176.094 0.179 0.000 1.054 93 V CA 0.358 62.731 62.300 0.122 0.000 1.161 93 V CB 0.435 32.356 31.823 0.163 0.000 0.916 93 V HN 0.953 nan 8.190 nan 0.000 0.490 94 L N 3.414 124.756 121.223 0.199 0.000 3.512 94 L HA -0.184 4.156 4.340 0.001 0.000 0.446 94 L C -0.744 176.342 176.870 0.360 0.000 1.290 94 L CA 0.252 55.259 54.840 0.278 0.000 0.871 94 L CB -1.790 40.393 42.059 0.206 0.000 1.767 94 L HN 0.749 nan 8.230 nan 0.000 0.855 95 Y N 0.351 120.735 120.300 0.139 0.000 2.373 95 Y HA 0.717 5.267 4.550 0.001 0.000 0.336 95 Y C -0.050 175.796 175.900 -0.091 0.000 0.979 95 Y CA -0.034 58.111 58.100 0.074 0.000 1.080 95 Y CB 2.022 40.483 38.460 0.003 0.000 1.190 95 Y HN 0.155 nan 8.280 nan 0.000 0.446 96 S N 1.905 117.270 115.700 -0.558 0.000 2.567 96 S HA 0.387 4.858 4.470 0.001 0.000 0.270 96 S C -0.451 173.774 174.600 -0.624 0.000 1.152 96 S CA -0.069 57.742 58.200 -0.648 0.000 0.835 96 S CB 0.810 63.320 63.200 -1.150 0.000 1.115 96 S HN 0.834 nan 8.310 nan 0.000 0.459 97 S N 1.304 116.751 115.700 -0.422 0.000 2.568 97 S HA 0.391 4.861 4.470 0.001 0.000 0.232 97 S C 0.302 174.757 174.600 -0.242 0.000 0.975 97 S CA -0.366 57.668 58.200 -0.276 0.000 0.949 97 S CB -0.235 62.873 63.200 -0.153 0.000 0.829 97 S HN 0.600 nan 8.310 nan 0.000 0.479 98 K N 0.271 120.446 120.400 -0.375 0.000 2.514 98 K HA 0.328 4.649 4.320 0.001 0.000 0.207 98 K C -0.243 176.254 176.600 -0.172 0.000 1.035 98 K CA -0.188 55.958 56.287 -0.236 0.000 1.113 98 K CB 0.123 32.505 32.500 -0.197 0.000 0.846 98 K HN 0.229 nan 8.250 nan 0.000 0.491 99 Y N 0.312 120.582 120.300 -0.050 0.000 2.475 99 Y HA 0.006 4.556 4.550 0.001 0.000 0.289 99 Y C 1.142 177.031 175.900 -0.019 0.000 1.121 99 Y CA -0.558 57.524 58.100 -0.031 0.000 1.257 99 Y CB -0.025 38.410 38.460 -0.041 0.000 1.026 99 Y HN -0.219 nan 8.280 nan 0.000 0.555 100 V N 2.012 121.991 119.914 0.108 0.000 2.901 100 V HA -0.169 3.951 4.120 0.001 0.000 0.307 100 V C 0.880 177.006 176.094 0.054 0.000 1.084 100 V CA -0.140 62.195 62.300 0.058 0.000 1.184 100 V CB 0.380 32.213 31.823 0.018 0.000 0.941 100 V HN 0.360 nan 8.190 nan 0.000 0.493 101 N N 5.585 124.315 118.700 0.049 0.000 2.434 101 N HA 0.101 4.842 4.740 0.001 0.000 0.273 101 N C -0.184 175.350 175.510 0.040 0.000 1.210 101 N CA 0.002 53.089 53.050 0.062 0.000 0.992 101 N CB -0.054 38.465 38.487 0.053 0.000 1.355 101 N HN 0.610 nan 8.380 nan 0.000 0.495 102 R N 2.660 123.180 120.500 0.034 0.000 2.634 102 R HA 0.051 4.392 4.340 0.001 0.000 0.263 102 R C -1.581 174.728 176.300 0.014 0.000 1.060 102 R CA -0.624 55.485 56.100 0.015 0.000 0.898 102 R CB 1.120 31.415 30.300 -0.008 0.000 1.253 102 R HN 0.484 nan 8.270 nan 0.000 0.461 103 Q N 2.804 122.615 119.800 0.017 0.000 2.307 103 Q HA 0.224 4.564 4.340 0.001 0.000 0.261 103 Q C -1.003 175.010 176.000 0.021 0.000 1.051 103 Q CA 0.281 56.100 55.803 0.027 0.000 0.911 103 Q CB 0.638 29.402 28.738 0.042 0.000 1.227 103 Q HN 0.690 nan 8.270 nan 0.000 0.418 104 T N 0.336 114.902 114.554 0.020 0.000 2.883 104 T HA 0.428 4.778 4.350 0.001 0.000 0.296 104 T C 0.564 175.288 174.700 0.040 0.000 1.117 104 T CA -0.957 61.156 62.100 0.022 0.000 1.006 104 T CB 1.431 70.296 68.868 -0.005 0.000 1.191 104 T HN 0.661 nan 8.240 nan 0.000 0.508 105 R N 0.578 121.112 120.500 0.055 0.000 2.075 105 R HA 0.179 4.519 4.340 0.001 0.000 0.232 105 R C 1.587 177.908 176.300 0.034 0.000 1.126 105 R CA 1.135 57.282 56.100 0.077 0.000 0.963 105 R CB -0.626 29.728 30.300 0.090 0.000 0.858 105 R HN 0.776 nan 8.270 nan 0.000 0.435 109 G N 1.478 110.369 108.800 0.150 0.000 2.198 109 G HA2 -0.255 3.705 3.960 0.001 0.000 0.257 109 G HA3 -0.255 3.705 3.960 0.001 0.000 0.257 109 G C 0.536 175.489 174.900 0.087 0.000 1.042 109 G CA 0.783 45.911 45.100 0.046 0.000 0.791 109 G HN 0.444 nan 8.290 nan 0.000 0.502 110 L N -1.393 119.864 121.223 0.058 0.000 2.966 110 L HA 0.287 4.628 4.340 0.001 0.000 0.262 110 L C 2.444 179.279 176.870 -0.059 0.000 1.068 110 L CA 1.605 56.417 54.840 -0.047 0.000 1.004 110 L CB -0.691 41.277 42.059 -0.152 0.000 1.629 110 L HN 0.332 nan 8.230 nan 0.000 0.542 111 G N 0.747 109.549 108.800 0.004 0.000 2.719 111 G HA2 -0.365 3.595 3.960 0.001 0.000 0.219 111 G HA3 -0.365 3.595 3.960 0.001 0.000 0.219 111 G C 1.411 176.329 174.900 0.031 0.000 1.234 111 G CA 1.583 46.698 45.100 0.024 0.000 0.788 111 G HN 0.232 nan 8.290 nan 0.000 0.619 112 V N 0.215 120.143 119.914 0.022 0.000 2.667 112 V HA 0.005 4.125 4.120 0.001 0.000 0.252 112 V C 2.826 178.950 176.094 0.049 0.000 1.065 112 V CA 2.470 64.817 62.300 0.078 0.000 1.083 112 V CB -0.254 31.667 31.823 0.163 0.000 0.692 112 V HN 0.306 nan 8.190 nan 0.000 0.468 113 K N 0.778 121.178 120.400 0.000 0.000 2.097 113 K HA 0.005 4.326 4.320 0.001 0.000 0.206 113 K C 2.190 178.731 176.600 -0.099 0.000 1.049 113 K CA 1.539 57.812 56.287 -0.022 0.000 0.933 113 K CB -0.764 31.722 32.500 -0.022 0.000 0.717 113 K HN 0.540 nan 8.250 nan 0.000 0.442 114 A N 0.774 123.494 122.820 -0.167 0.000 1.902 114 A HA -0.117 4.204 4.320 0.001 0.000 0.217 114 A C 2.334 179.544 177.584 -0.624 0.000 1.181 114 A CA 2.002 53.828 52.037 -0.351 0.000 0.623 114 A CB -0.887 17.952 19.000 -0.268 0.000 0.818 114 A HN 0.303 nan 8.150 nan 0.000 0.443 115 A N -0.631 121.965 122.820 -0.373 0.000 1.930 115 A HA 0.061 4.382 4.320 0.001 0.000 0.217 115 A C 2.202 179.731 177.584 -0.092 0.000 1.175 115 A CA 1.609 53.489 52.037 -0.261 0.000 0.627 115 A CB -0.828 18.251 19.000 0.132 0.000 0.815 115 A HN 0.373 nan 8.150 nan 0.000 0.443 116 V N 0.254 120.141 119.914 -0.046 0.000 2.295 116 V HA -0.274 3.847 4.120 0.001 0.000 0.246 116 V C 2.565 178.640 176.094 -0.031 0.000 1.049 116 V CA 2.002 64.301 62.300 -0.002 0.000 1.024 116 V CB -0.847 30.994 31.823 0.029 0.000 0.648 116 V HN 0.571 nan 8.190 nan 0.000 0.447 117 L N -1.410 119.770 121.223 -0.073 0.000 2.017 117 L HA -0.223 4.118 4.340 0.001 0.000 0.208 117 L C 2.511 179.342 176.870 -0.065 0.000 1.073 117 L CA 2.068 56.870 54.840 -0.063 0.000 0.745 117 L CB -0.744 41.283 42.059 -0.054 0.000 0.894 117 L HN 0.358 nan 8.230 nan 0.000 0.432 118 Y N 0.154 120.307 120.300 -0.246 0.000 2.181 118 Y HA -0.312 4.238 4.550 0.001 0.000 0.288 118 Y C 3.005 178.909 175.900 0.007 0.000 1.146 118 Y CA 1.675 59.693 58.100 -0.137 0.000 1.164 118 Y CB -0.259 38.048 38.460 -0.255 0.000 0.982 118 Y HN 0.140 nan 8.280 nan 0.000 0.515 119 S N -0.231 115.508 115.700 0.065 0.000 2.368 119 S HA -0.159 4.311 4.470 0.001 0.000 0.225 119 S C 1.072 175.646 174.600 -0.044 0.000 1.030 119 S CA 0.734 58.959 58.200 0.041 0.000 0.999 119 S CB -0.334 62.912 63.200 0.075 0.000 0.844 119 S HN 0.617 nan 8.310 nan 0.000 0.459 123 Q N 0.706 120.507 119.800 0.002 0.000 2.575 123 Q HA 0.177 4.518 4.340 0.001 0.000 0.290 123 Q C -0.846 175.152 176.000 -0.004 0.000 0.963 123 Q CA -0.314 55.497 55.803 0.014 0.000 0.783 123 Q CB 1.982 30.742 28.738 0.037 0.000 1.467 123 Q HN -0.039 nan 8.270 nan 0.000 0.402 124 D N 0.541 120.942 120.400 0.001 0.000 2.216 124 D HA 0.066 4.706 4.640 0.001 0.000 0.208 124 D C -0.354 175.947 176.300 0.001 0.000 0.960 124 D CA 0.736 54.734 54.000 -0.002 0.000 0.861 124 D CB 0.599 41.399 40.800 -0.001 0.000 0.985 124 D HN 0.301 nan 8.370 nan 0.000 0.493 125 K N 2.597 123.002 120.400 0.008 0.000 2.312 125 K HA 0.219 4.539 4.320 0.001 0.000 0.287 125 K C -2.349 174.258 176.600 0.013 0.000 1.062 125 K CA -1.459 54.834 56.287 0.010 0.000 0.934 125 K CB 1.049 33.557 32.500 0.013 0.000 1.027 125 K HN 0.002 nan 8.250 nan 0.000 0.478 126 P HA -0.003 nan 4.420 nan 0.000 0.270 126 P C -0.005 177.302 177.300 0.012 0.000 1.223 126 P CA -0.362 62.746 63.100 0.013 0.000 0.785 126 P CB 0.561 32.271 31.700 0.016 0.000 0.923 127 I N 0.650 121.225 120.570 0.008 0.000 2.692 127 I HA 0.023 4.193 4.170 0.001 0.000 0.284 127 I C 0.568 176.665 176.117 -0.032 0.000 1.159 127 I CA 0.034 61.328 61.300 -0.011 0.000 1.423 127 I CB 0.179 38.169 38.000 -0.017 0.000 1.380 127 I HN 0.376 nan 8.210 nan 0.000 0.580 128 E N 8.324 128.497 120.200 -0.045 0.000 2.165 128 E HA 0.421 4.772 4.350 0.001 0.000 0.266 128 E C -1.654 174.894 176.600 -0.087 0.000 0.889 128 E CA -0.728 55.652 56.400 -0.033 0.000 0.756 128 E CB 1.351 31.047 29.700 -0.006 0.000 1.131 128 E HN 0.600 nan 8.360 nan 0.000 0.411 129 I N 3.750 124.272 120.570 -0.080 0.000 2.418 129 I HA 0.260 4.431 4.170 0.001 0.000 0.287 129 I C -0.422 175.733 176.117 0.064 0.000 1.008 129 I CA -0.408 60.806 61.300 -0.144 0.000 1.104 129 I CB 1.879 39.616 38.000 -0.439 0.000 1.264 129 I HN 0.469 nan 8.210 nan 0.000 0.438 130 E N 4.101 124.343 120.200 0.070 0.000 2.176 130 E HA 0.613 4.964 4.350 0.001 0.000 0.267 130 E C -0.864 175.845 176.600 0.181 0.000 0.893 130 E CA -0.608 55.882 56.400 0.149 0.000 0.761 130 E CB 2.561 32.334 29.700 0.121 0.000 1.133 130 E HN 0.480 nan 8.360 nan 0.000 0.409 131 T N 0.860 115.569 114.554 0.258 0.000 2.894 131 T HA 0.404 4.754 4.350 0.001 0.000 0.309 131 T C -1.627 173.267 174.700 0.322 0.000 1.208 131 T CA -0.571 61.677 62.100 0.247 0.000 1.016 131 T CB 1.720 70.718 68.868 0.217 0.000 1.192 131 T HN 0.251 nan 8.240 nan 0.000 0.491 132 S N 4.275 120.122 115.700 0.246 0.000 2.721 132 S HA 0.637 5.107 4.470 0.001 0.000 0.264 132 S C -2.861 171.849 174.600 0.183 0.000 1.161 132 S CA -1.140 57.223 58.200 0.271 0.000 1.113 132 S CB 0.987 64.355 63.200 0.280 0.000 1.079 132 S HN 0.503 nan 8.310 nan 0.000 0.479 133 P HA 0.118 nan 4.420 nan 0.000 0.271 133 P C -0.505 176.825 177.300 0.049 0.000 1.244 133 P CA -0.458 62.695 63.100 0.088 0.000 0.793 133 P CB 0.380 32.122 31.700 0.070 0.000 0.984 134 V N 2.083 121.975 119.914 -0.037 0.000 2.599 134 V HA -0.004 4.116 4.120 0.001 0.000 0.300 134 V C 0.671 176.743 176.094 -0.038 0.000 1.034 134 V CA 0.492 62.728 62.300 -0.107 0.000 1.115 134 V CB -1.077 30.640 31.823 -0.176 0.000 0.934 134 V HN 0.685 nan 8.190 nan 0.000 0.485 135 N N 1.954 120.637 118.700 -0.028 0.000 2.746 135 N HA -0.166 4.574 4.740 0.001 0.000 0.250 135 N C -0.255 175.285 175.510 0.050 0.000 1.055 135 N CA 1.267 54.322 53.050 0.009 0.000 0.699 135 N CB -0.792 37.693 38.487 -0.002 0.000 0.919 135 N HN 0.852 nan 8.380 nan 0.000 0.548 136 S N -0.315 115.433 115.700 0.080 0.000 2.532 136 S HA 0.561 5.032 4.470 0.001 0.000 0.299 136 S C 0.814 175.476 174.600 0.103 0.000 1.105 136 S CA -0.735 57.538 58.200 0.122 0.000 1.018 136 S CB 0.927 64.246 63.200 0.199 0.000 1.021 136 S HN 0.202 nan 8.310 nan 0.000 0.483 137 K N 3.207 123.652 120.400 0.075 0.000 2.404 137 K HA 0.330 4.650 4.320 0.001 0.000 0.194 137 K C 0.295 176.891 176.600 -0.008 0.000 1.023 137 K CA 0.255 56.566 56.287 0.040 0.000 1.094 137 K CB 0.027 32.543 32.500 0.027 0.000 0.841 137 K HN 0.319 nan 8.250 nan 0.000 0.523 138 R N 0.754 121.227 120.500 -0.045 0.000 2.740 138 R HA 0.472 4.813 4.340 0.001 0.000 0.282 138 R C -0.485 175.669 176.300 -0.243 0.000 0.969 138 R CA -0.657 55.294 56.100 -0.248 0.000 0.918 138 R CB 1.441 31.393 30.300 -0.581 0.000 1.175 138 R HN 0.036 nan 8.270 nan 0.000 0.464 139 I N 3.004 123.438 120.570 -0.227 0.000 2.339 139 I HA 0.295 4.466 4.170 0.001 0.000 0.290 139 I C -0.599 175.399 176.117 -0.199 0.000 0.994 139 I CA -0.764 60.498 61.300 -0.063 0.000 1.191 139 I CB 0.660 38.683 38.000 0.038 0.000 1.343 139 I HN 0.347 nan 8.210 nan 0.000 0.458 140 Y N 3.816 124.174 120.300 0.097 0.000 2.320 140 Y HA 0.449 5.000 4.550 0.001 0.000 0.334 140 Y C 0.811 176.750 175.900 0.064 0.000 1.055 140 Y CA -0.762 57.366 58.100 0.047 0.000 1.143 140 Y CB 1.614 40.165 38.460 0.151 0.000 1.193 140 Y HN 0.484 nan 8.280 nan 0.000 0.477 141 T N 0.387 114.959 114.554 0.030 0.000 2.841 141 T HA 0.769 5.120 4.350 0.001 0.000 0.283 141 T C -1.015 173.603 174.700 -0.137 0.000 1.000 141 T CA -0.799 61.326 62.100 0.041 0.000 0.977 141 T CB 0.861 69.722 68.868 -0.011 0.000 0.979 141 T HN 0.371 nan 8.240 nan 0.000 0.446 142 F N 0.545 120.501 119.950 0.009 0.000 2.588 142 F HA 0.659 5.186 4.527 0.001 0.000 0.314 142 F C 0.320 176.097 175.800 -0.038 0.000 1.069 142 F CA -1.171 56.825 58.000 -0.008 0.000 0.931 142 F CB 2.631 41.620 39.000 -0.018 0.000 1.260 142 F HN 0.374 nan 8.300 nan 0.000 0.465 143 K N 3.198 123.699 120.400 0.168 0.000 2.471 143 K HA 0.731 5.051 4.320 0.001 0.000 0.252 143 K C -1.720 174.934 176.600 0.090 0.000 0.938 143 K CA -0.778 55.559 56.287 0.083 0.000 0.796 143 K CB 2.462 34.987 32.500 0.042 0.000 1.161 143 K HN 0.509 nan 8.250 nan 0.000 0.425 144 L N -0.696 120.561 121.223 0.057 0.000 2.415 144 L HA 0.670 5.010 4.340 0.001 0.000 0.256 144 L C -1.006 175.885 176.870 0.035 0.000 1.010 144 L CA -0.929 53.944 54.840 0.056 0.000 0.826 144 L CB 1.579 43.677 42.059 0.065 0.000 1.405 144 L HN 0.345 nan 8.230 nan 0.000 0.410 145 K N 1.098 121.518 120.400 0.032 0.000 2.395 145 K HA 0.717 5.038 4.320 0.001 0.000 0.245 145 K C -1.369 175.244 176.600 0.022 0.000 1.017 145 K CA -0.820 55.480 56.287 0.022 0.000 0.852 145 K CB 2.667 35.175 32.500 0.014 0.000 1.311 145 K HN 0.559 nan 8.250 nan 0.000 0.452 146 I N 1.108 121.688 120.570 0.016 0.000 2.377 146 I HA 0.077 4.247 4.170 0.001 0.000 0.293 146 I C -0.384 175.740 176.117 0.012 0.000 0.987 146 I CA -0.634 60.676 61.300 0.016 0.000 1.185 146 I CB 1.536 39.548 38.000 0.020 0.000 1.341 146 I HN 0.507 nan 8.210 nan 0.000 0.455 147 D N 7.260 127.668 120.400 0.013 0.000 2.422 147 D HA 0.094 4.735 4.640 0.001 0.000 0.227 147 D C 1.121 177.432 176.300 0.019 0.000 1.190 147 D CA -0.301 53.707 54.000 0.012 0.000 0.905 147 D CB 0.748 41.555 40.800 0.012 0.000 1.034 147 D HN 0.242 nan 8.370 nan 0.000 0.507 148 I N 3.684 124.264 120.570 0.017 0.000 2.068 148 I HA -0.295 3.875 4.170 0.001 0.000 0.238 148 I C 2.256 178.392 176.117 0.033 0.000 1.046 148 I CA 1.052 62.368 61.300 0.027 0.000 1.306 148 I CB -1.406 36.603 38.000 0.014 0.000 1.023 148 I HN 0.586 nan 8.210 nan 0.000 0.399 149 N N 1.312 120.026 118.700 0.023 0.000 2.091 149 N HA -0.234 4.506 4.740 0.001 0.000 0.193 149 N C 1.601 177.129 175.510 0.029 0.000 1.021 149 N CA 1.739 54.803 53.050 0.025 0.000 0.862 149 N CB 0.068 38.565 38.487 0.016 0.000 1.018 149 N HN 0.489 nan 8.380 nan 0.000 0.429 150 K N 0.049 120.465 120.400 0.025 0.000 2.379 150 K HA 0.027 4.347 4.320 0.001 0.000 0.194 150 K C 0.320 176.939 176.600 0.031 0.000 1.031 150 K CA -0.129 56.172 56.287 0.025 0.000 1.037 150 K CB 0.122 32.633 32.500 0.018 0.000 0.824 150 K HN 0.099 nan 8.250 nan 0.000 0.516 151 N N 2.570 121.292 118.700 0.038 0.000 2.727 151 N HA -0.181 4.559 4.740 0.001 0.000 0.251 151 N C -1.536 173.989 175.510 0.026 0.000 1.040 151 N CA 1.039 54.116 53.050 0.046 0.000 0.712 151 N CB -1.025 37.502 38.487 0.067 0.000 0.912 151 N HN 0.579 nan 8.380 nan 0.000 0.545 152 E N -1.471 118.737 120.200 0.013 0.000 2.340 152 E HA 0.689 5.040 4.350 0.001 0.000 0.273 152 E C -3.049 173.548 176.600 -0.006 0.000 0.891 152 E CA -2.303 54.093 56.400 -0.007 0.000 0.757 152 E CB 1.838 31.533 29.700 -0.008 0.000 1.231 152 E HN -0.019 nan 8.360 nan 0.000 0.439 153 P HA 0.168 nan 4.420 nan 0.000 0.272 153 P C -0.611 176.694 177.300 0.009 0.000 1.223 153 P CA -0.057 63.039 63.100 -0.006 0.000 0.784 153 P CB 0.552 32.237 31.700 -0.025 0.000 0.923 154 I N 2.524 123.107 120.570 0.022 0.000 2.410 154 I HA 0.332 4.502 4.170 0.001 0.000 0.286 154 I C 0.174 176.320 176.117 0.047 0.000 1.009 154 I CA -0.752 60.565 61.300 0.028 0.000 1.111 154 I CB 1.200 39.212 38.000 0.022 0.000 1.262 154 I HN 0.095 nan 8.210 nan 0.000 0.443 155 I N 6.733 127.340 120.570 0.062 0.000 2.379 155 I HA 0.112 4.283 4.170 0.001 0.000 0.290 155 I C 0.908 177.063 176.117 0.063 0.000 1.063 155 I CA -0.092 61.266 61.300 0.095 0.000 1.351 155 I CB 1.271 39.348 38.000 0.128 0.000 1.410 155 I HN 0.442 nan 8.210 nan 0.000 0.505 156 V N 5.255 125.205 119.914 0.059 0.000 2.949 156 V HA 0.130 4.251 4.120 0.001 0.000 0.245 156 V C 0.726 176.834 176.094 0.023 0.000 1.086 156 V CA 1.042 63.362 62.300 0.034 0.000 1.097 156 V CB -0.091 31.748 31.823 0.027 0.000 0.762 156 V HN 0.730 nan 8.190 nan 0.000 0.470 157 E N -0.182 120.035 120.200 0.029 0.000 2.356 157 E HA 0.649 4.999 4.350 0.001 0.000 0.275 157 E C -0.826 175.755 176.600 -0.033 0.000 0.904 157 E CA -0.674 55.723 56.400 -0.004 0.000 0.757 157 E CB 3.076 32.772 29.700 -0.007 0.000 1.232 157 E HN 0.117 nan 8.360 nan 0.000 0.442 158 R N 1.359 121.797 120.500 -0.104 0.000 2.563 158 R HA 0.596 4.936 4.340 0.001 0.000 0.262 158 R C -1.493 174.674 176.300 -0.221 0.000 1.128 158 R CA -0.381 55.557 56.100 -0.270 0.000 0.969 158 R CB 1.629 31.753 30.300 -0.294 0.000 1.251 158 R HN 0.671 nan 8.270 nan 0.000 0.442 159 G N 0.613 109.256 108.800 -0.261 0.000 2.682 159 G HA2 0.557 4.518 3.960 0.001 0.000 0.290 159 G HA3 0.557 4.518 3.960 0.001 0.000 0.290 159 G C -1.701 173.103 174.900 -0.160 0.000 1.425 159 G CA -0.392 44.611 45.100 -0.161 0.000 0.807 159 G HN 0.449 nan 8.290 nan 0.000 0.482 160 S N -1.782 113.834 115.700 -0.140 0.000 2.556 160 S HA 0.810 5.281 4.470 0.001 0.000 0.271 160 S C -1.151 173.345 174.600 -0.173 0.000 1.135 160 S CA -0.416 57.661 58.200 -0.205 0.000 0.858 160 S CB 1.955 65.035 63.200 -0.200 0.000 1.114 160 S HN 0.890 nan 8.310 nan 0.000 0.468 161 V N 2.464 122.257 119.914 -0.201 0.000 3.159 161 V HA 0.466 4.586 4.120 0.001 0.000 0.308 161 V C -1.049 174.956 176.094 -0.148 0.000 1.190 161 V CA -1.125 61.089 62.300 -0.143 0.000 1.037 161 V CB 2.313 34.067 31.823 -0.115 0.000 1.060 161 V HN 0.980 nan 8.190 nan 0.000 0.437 162 E N 1.886 122.023 120.200 -0.105 0.000 2.290 162 E HA 0.319 4.670 4.350 0.001 0.000 0.277 162 E C 0.173 176.731 176.600 -0.070 0.000 1.035 162 E CA -0.445 55.905 56.400 -0.082 0.000 0.873 162 E CB 0.139 29.805 29.700 -0.058 0.000 1.029 162 E HN 0.766 nan 8.360 nan 0.000 0.419 168 H N 4.083 122.765 119.070 -0.648 0.000 2.894 168 H HA 0.956 5.513 4.556 0.001 0.000 0.367 168 H C -0.237 174.811 175.328 -0.468 0.000 1.144 168 H CA -0.449 55.339 56.048 -0.432 0.000 1.180 168 H CB 1.996 31.659 29.762 -0.166 0.000 1.758 168 H HN 1.338 nan 8.280 nan 0.000 0.541 169 G N 0.773 109.458 108.800 -0.191 0.000 2.270 169 G HA2 0.358 4.318 3.960 0.001 0.000 0.268 169 G HA3 0.358 4.318 3.960 0.001 0.000 0.268 169 G C -1.312 173.555 174.900 -0.055 0.000 1.312 169 G CA -0.338 44.678 45.100 -0.140 0.000 1.050 169 G HN 0.927 nan 8.290 nan 0.000 0.474 170 T N -0.427 114.117 114.554 -0.017 0.000 2.894 170 T HA 0.706 5.056 4.350 0.001 0.000 0.309 170 T C -0.873 173.865 174.700 0.062 0.000 1.208 170 T CA 0.236 62.373 62.100 0.061 0.000 1.016 170 T CB 1.729 70.656 68.868 0.099 0.000 1.192 170 T HN 1.368 nan 8.240 nan 0.000 0.491 171 S N 1.367 117.112 115.700 0.075 0.000 2.532 171 S HA 0.781 5.251 4.470 0.001 0.000 0.299 171 S C -1.207 173.403 174.600 0.017 0.000 1.105 171 S CA -0.473 57.764 58.200 0.062 0.000 1.018 171 S CB 0.740 63.991 63.200 0.085 0.000 1.021 171 S HN 0.525 nan 8.310 nan 0.000 0.483 172 V N 3.250 123.171 119.914 0.011 0.000 2.656 172 V HA 0.908 5.029 4.120 0.001 0.000 0.307 172 V C -0.130 175.963 176.094 -0.002 0.000 1.051 172 V CA -0.657 61.619 62.300 -0.040 0.000 0.893 172 V CB 1.549 33.361 31.823 -0.020 0.000 0.999 172 V HN 1.079 nan 8.190 nan 0.000 0.426 173 A N 5.839 128.650 122.820 -0.016 0.000 2.374 173 A HA 0.955 5.276 4.320 0.001 0.000 0.305 173 A C -1.069 176.526 177.584 0.019 0.000 1.053 173 A CA -0.451 51.594 52.037 0.014 0.000 0.726 173 A CB 1.053 20.062 19.000 0.016 0.000 1.229 173 A HN 0.750 nan 8.150 nan 0.000 0.431 174 I N 1.197 121.795 120.570 0.048 0.000 2.619 174 I HA 0.356 4.526 4.170 0.001 0.000 0.292 174 I C -0.203 175.968 176.117 0.091 0.000 1.100 174 I CA -0.515 60.824 61.300 0.065 0.000 1.043 174 I CB 2.587 40.638 38.000 0.085 0.000 1.239 174 I HN 0.491 nan 8.210 nan 0.000 0.420 175 S N 6.513 122.266 115.700 0.089 0.000 2.442 175 S HA 0.784 5.255 4.470 0.001 0.000 0.297 175 S C -0.388 174.298 174.600 0.144 0.000 1.131 175 S CA -0.525 57.740 58.200 0.107 0.000 1.092 175 S CB 0.951 64.193 63.200 0.070 0.000 0.998 175 S HN 0.524 nan 8.310 nan 0.000 0.478 176 I N -0.078 120.614 120.570 0.203 0.000 3.095 176 I HA 0.660 4.831 4.170 0.001 0.000 0.310 176 I C -3.200 173.091 176.117 0.290 0.000 1.196 176 I CA -3.325 58.133 61.300 0.263 0.000 0.985 176 I CB 1.845 40.089 38.000 0.407 0.000 1.250 176 I HN 0.242 nan 8.210 nan 0.000 0.446 177 P HA 0.375 nan 4.420 nan 0.000 0.268 177 P C -0.369 177.148 177.300 0.363 0.000 1.205 177 P CA 0.137 63.385 63.100 0.247 0.000 0.771 177 P CB 0.809 32.551 31.700 0.069 0.000 0.858 178 G N 0.639 109.669 108.800 0.384 0.000 2.682 178 G HA2 0.468 4.428 3.960 0.001 0.000 0.290 178 G HA3 0.468 4.428 3.960 0.001 0.000 0.290 178 G C -1.871 173.168 174.900 0.231 0.000 1.425 178 G CA -0.281 44.953 45.100 0.223 0.000 0.807 178 G HN 0.383 nan 8.290 nan 0.000 0.482 179 D N 0.114 120.560 120.400 0.076 0.000 2.405 179 D HA 0.094 4.734 4.640 0.001 0.000 0.264 179 D C 0.818 177.160 176.300 0.070 0.000 1.240 179 D CA -0.757 53.317 54.000 0.123 0.000 0.893 179 D CB 0.375 41.221 40.800 0.076 0.000 1.198 179 D HN 0.528 nan 8.370 nan 0.000 0.514 180 W N 3.724 124.957 121.300 -0.111 0.000 2.317 180 W HA -0.126 4.535 4.660 0.001 0.000 0.318 180 W C -1.306 175.227 176.519 0.023 0.000 1.227 180 W CA 1.146 58.426 57.345 -0.107 0.000 1.269 180 W CB -0.820 28.635 29.460 -0.008 0.000 1.155 180 W HN 0.339 nan 8.180 nan 0.000 0.484 181 P HA -0.157 nan 4.420 nan 0.000 0.218 181 P C 1.200 178.362 177.300 -0.230 0.000 1.149 181 P CA 2.241 65.203 63.100 -0.230 0.000 0.817 181 P CB -0.281 31.405 31.700 -0.023 0.000 0.785 182 K N -0.744 119.568 120.400 -0.147 0.000 2.137 182 K HA 0.138 4.458 4.320 0.001 0.000 0.202 182 K C 2.035 178.536 176.600 -0.165 0.000 1.052 182 K CA 1.141 57.352 56.287 -0.127 0.000 0.961 182 K CB -0.323 32.140 32.500 -0.062 0.000 0.741 182 K HN 0.024 nan 8.250 nan 0.000 0.452 183 A N 1.897 124.609 122.820 -0.181 0.000 2.123 183 A HA -0.071 4.250 4.320 0.001 0.000 0.214 183 A C 1.960 179.395 177.584 -0.248 0.000 1.152 183 A CA 0.683 52.639 52.037 -0.135 0.000 0.728 183 A CB -0.189 18.805 19.000 -0.009 0.000 0.814 183 A HN 0.209 nan 8.150 nan 0.000 0.464 184 K N 1.138 121.187 120.400 -0.586 0.000 2.000 184 K HA -0.249 4.071 4.320 0.001 0.000 0.218 184 K C 2.184 178.684 176.600 -0.167 0.000 1.053 184 K CA 2.464 58.268 56.287 -0.805 0.000 0.946 184 K CB -0.363 31.508 32.500 -1.048 0.000 0.723 184 K HN 0.526 nan 8.250 nan 0.000 0.446 185 S N 0.048 115.671 115.700 -0.129 0.000 2.419 185 S HA -0.120 4.350 4.470 0.001 0.000 0.233 185 S C 2.020 176.633 174.600 0.022 0.000 1.016 185 S CA 0.976 59.170 58.200 -0.010 0.000 0.974 185 S CB -0.287 62.869 63.200 -0.073 0.000 0.786 185 S HN 0.377 nan 8.310 nan 0.000 0.492 186 R N 0.565 121.040 120.500 -0.041 0.000 2.090 186 R HA 0.259 4.599 4.340 0.001 0.000 0.228 186 R C 2.288 178.724 176.300 0.228 0.000 1.110 186 R CA 1.445 57.537 56.100 -0.013 0.000 0.973 186 R CB -0.457 29.679 30.300 -0.273 0.000 0.869 186 R HN 0.455 nan 8.270 nan 0.000 0.440 187 I N -0.496 120.202 120.570 0.214 0.000 2.179 187 I HA -0.299 3.871 4.170 0.001 0.000 0.242 187 I C 1.734 177.863 176.117 0.020 0.000 1.088 187 I CA 1.391 62.756 61.300 0.108 0.000 1.357 187 I CB -0.326 37.701 38.000 0.046 0.000 1.051 187 I HN 0.126 nan 8.210 nan 0.000 0.409 188 Y N 0.963 121.336 120.300 0.121 0.000 2.128 188 Y HA -0.313 4.238 4.550 0.001 0.000 0.284 188 Y C 2.656 178.596 175.900 0.066 0.000 1.154 188 Y CA 1.938 60.120 58.100 0.136 0.000 1.149 188 Y CB -0.441 38.132 38.460 0.188 0.000 0.976 188 Y HN 0.148 nan 8.280 nan 0.000 0.505 189 E N -0.716 119.610 120.200 0.209 0.000 2.077 189 E HA -0.258 4.092 4.350 0.001 0.000 0.193 189 E C 2.054 178.691 176.600 0.062 0.000 0.989 189 E CA 1.390 57.854 56.400 0.106 0.000 0.800 189 E CB -0.654 29.080 29.700 0.056 0.000 0.746 189 E HN 0.542 nan 8.360 nan 0.000 0.452 190 Y N 0.483 120.784 120.300 0.002 0.000 2.097 190 Y HA -0.236 4.315 4.550 0.001 0.000 0.282 190 Y C 1.945 177.734 175.900 -0.185 0.000 1.152 190 Y CA 2.239 60.305 58.100 -0.056 0.000 1.136 190 Y CB -0.269 38.153 38.460 -0.063 0.000 0.975 190 Y HN 0.063 nan 8.280 nan 0.000 0.498 191 I N 0.227 120.696 120.570 -0.168 0.000 2.179 191 I HA -0.309 3.861 4.170 0.001 0.000 0.242 191 I C 2.606 178.409 176.117 -0.524 0.000 1.088 191 I CA 1.780 62.781 61.300 -0.498 0.000 1.357 191 I CB -0.475 37.168 38.000 -0.594 0.000 1.051 191 I HN 0.158 nan 8.210 nan 0.000 0.409 192 K N 0.993 121.276 120.400 -0.195 0.000 2.057 192 K HA -0.163 4.157 4.320 0.001 0.000 0.207 192 K C 2.342 178.912 176.600 -0.050 0.000 1.049 192 K CA 1.368 57.645 56.287 -0.017 0.000 0.931 192 K CB 0.007 32.591 32.500 0.140 0.000 0.714 192 K HN 0.203 nan 8.250 nan 0.000 0.440 193 R N -0.383 120.060 120.500 -0.095 0.000 2.092 193 R HA -0.100 4.241 4.340 0.001 0.000 0.231 193 R C 2.484 178.735 176.300 -0.083 0.000 1.119 193 R CA 1.759 57.838 56.100 -0.034 0.000 0.970 193 R CB -0.415 29.881 30.300 -0.008 0.000 0.864 193 R HN 0.348 nan 8.270 nan 0.000 0.440 194 T N -0.842 113.525 114.554 -0.313 0.000 2.904 194 T HA -0.182 4.168 4.350 0.001 0.000 0.267 194 T C 1.759 176.330 174.700 -0.215 0.000 1.059 194 T CA 0.815 62.733 62.100 -0.303 0.000 1.137 194 T CB -0.255 68.340 68.868 -0.455 0.000 0.879 194 T HN 0.312 nan 8.240 nan 0.000 0.467 195 Y N 1.351 121.390 120.300 -0.435 0.000 2.181 195 Y HA 0.076 4.626 4.550 0.001 0.000 0.288 195 Y C 1.939 177.772 175.900 -0.112 0.000 1.146 195 Y CA 0.866 58.805 58.100 -0.268 0.000 1.164 195 Y CB -0.601 37.660 38.460 -0.332 0.000 0.982 195 Y HN 0.283 nan 8.280 nan 0.000 0.515 196 I N 0.583 121.007 120.570 -0.243 0.000 2.361 196 I HA -0.268 3.903 4.170 0.001 0.000 0.251 196 I C 2.080 178.030 176.117 -0.279 0.000 1.133 196 I CA 1.669 62.782 61.300 -0.312 0.000 1.413 196 I CB -0.290 37.621 38.000 -0.149 0.000 1.073 196 I HN 0.383 nan 8.210 nan 0.000 0.424 197 I N -3.113 117.314 120.570 -0.239 0.000 3.812 197 I HA 0.109 4.279 4.170 0.001 0.000 0.320 197 I C -0.032 175.980 176.117 -0.176 0.000 1.276 197 I CA 0.366 61.528 61.300 -0.231 0.000 1.164 197 I CB -0.254 37.548 38.000 -0.330 0.000 1.009 197 I HN -0.076 nan 8.210 nan 0.000 0.431 198 T N 2.628 117.041 114.554 -0.234 0.000 3.514 198 T HA 0.337 4.687 4.350 0.001 0.000 0.259 198 T C -2.105 172.332 174.700 -0.438 0.000 1.466 198 T CA -0.806 61.067 62.100 -0.378 0.000 1.562 198 T CB 0.736 69.443 68.868 -0.270 0.000 0.924 198 T HN 0.118 nan 8.240 nan 0.000 0.678 199 P HA 0.003 nan 4.420 nan 0.000 0.237 199 P C 0.807 178.080 177.300 -0.045 0.000 1.178 199 P CA 0.410 63.390 63.100 -0.200 0.000 0.766 199 P CB -0.330 31.301 31.700 -0.115 0.000 0.876 200 Y N -2.088 118.211 120.300 -0.001 0.000 2.466 200 Y HA 0.613 5.163 4.550 0.001 0.000 0.272 200 Y C 0.842 176.748 175.900 0.010 0.000 1.169 200 Y CA -0.981 57.124 58.100 0.008 0.000 1.285 200 Y CB -0.738 37.721 38.460 -0.002 0.000 1.078 200 Y HN -0.164 nan 8.280 nan 0.000 0.523 201 A N 1.152 123.770 122.820 -0.337 0.000 2.281 201 A HA 0.612 4.932 4.320 0.001 0.000 0.329 201 A C -0.768 176.738 177.584 -0.130 0.000 1.122 201 A CA -0.726 51.133 52.037 -0.297 0.000 0.850 201 A CB 1.104 19.797 19.000 -0.512 0.000 1.207 201 A HN 0.442 nan 8.150 nan 0.000 0.495 202 E N 0.210 120.233 120.200 -0.295 0.000 2.246 202 E HA 0.610 4.961 4.350 0.001 0.000 0.266 202 E C -1.964 174.470 176.600 -0.276 0.000 0.880 202 E CA -0.300 56.034 56.400 -0.110 0.000 0.762 202 E CB 0.970 30.677 29.700 0.012 0.000 1.180 202 E HN 0.451 nan 8.360 nan 0.000 0.416 203 F N 3.687 123.679 119.950 0.069 0.000 2.563 203 F HA 0.559 5.086 4.527 0.001 0.000 0.316 203 F C -0.170 175.826 175.800 0.327 0.000 1.076 203 F CA -0.955 57.108 58.000 0.104 0.000 0.921 203 F CB 1.528 40.446 39.000 -0.137 0.000 1.209 203 F HN 0.306 nan 8.300 nan 0.000 0.462 204 I N 2.927 123.789 120.570 0.486 0.000 2.466 204 I HA 0.313 4.484 4.170 0.001 0.000 0.289 204 I C -1.465 174.931 176.117 0.467 0.000 1.026 204 I CA -0.616 60.953 61.300 0.447 0.000 1.078 204 I CB 1.993 40.155 38.000 0.270 0.000 1.249 204 I HN 0.413 nan 8.210 nan 0.000 0.429 205 F N 7.532 127.657 119.950 0.292 0.000 2.507 205 F HA 0.469 4.997 4.527 0.001 0.000 0.328 205 F C -0.653 175.221 175.800 0.123 0.000 1.136 205 F CA -1.034 57.076 58.000 0.184 0.000 0.930 205 F CB 1.308 40.425 39.000 0.195 0.000 1.166 205 F HN 0.353 nan 8.300 nan 0.000 0.436 206 K N 5.713 125.954 120.400 -0.265 0.000 2.358 206 K HA 0.336 4.656 4.320 0.001 0.000 0.260 206 K C -1.102 175.083 176.600 -0.691 0.000 0.956 206 K CA -0.599 55.436 56.287 -0.419 0.000 0.834 206 K CB 0.966 33.374 32.500 -0.153 0.000 1.102 206 K HN 0.795 nan 8.250 nan 0.000 0.431 207 D N 3.719 123.640 120.400 -0.799 0.000 2.478 207 D HA 0.271 4.912 4.640 0.001 0.000 0.263 207 D C -2.015 173.963 176.300 -0.537 0.000 1.153 207 D CA -2.100 51.428 54.000 -0.787 0.000 1.038 207 D CB 0.779 41.175 40.800 -0.672 0.000 1.120 207 D HN 0.200 nan 8.370 nan 0.000 0.564 208 P HA 0.019 nan 4.420 nan 0.000 0.234 208 P C 0.174 177.316 177.300 -0.263 0.000 1.167 208 P CA 0.852 63.682 63.100 -0.450 0.000 0.763 208 P CB 0.137 31.522 31.700 -0.524 0.000 0.835 209 E N -1.442 118.633 120.200 -0.207 0.000 2.481 209 E HA 0.249 4.599 4.350 0.001 0.000 0.198 209 E C 1.231 177.803 176.600 -0.047 0.000 1.027 209 E CA 0.301 56.676 56.400 -0.041 0.000 0.900 209 E CB -0.164 29.593 29.700 0.095 0.000 0.993 209 E HN 0.126 nan 8.360 nan 0.000 0.482 210 G N 1.726 110.466 108.800 -0.100 0.000 2.176 210 G HA2 -0.244 3.717 3.960 0.001 0.000 0.253 210 G HA3 -0.244 3.717 3.960 0.001 0.000 0.253 210 G C 0.052 174.908 174.900 -0.073 0.000 0.979 210 G CA -0.262 44.789 45.100 -0.082 0.000 0.641 210 G HN 0.192 nan 8.290 nan 0.000 0.530 211 N N 0.249 118.914 118.700 -0.059 0.000 2.492 211 N HA 0.384 5.125 4.740 0.001 0.000 0.260 211 N C -0.011 175.447 175.510 -0.086 0.000 1.215 211 N CA 0.549 53.582 53.050 -0.028 0.000 0.923 211 N CB 1.805 40.329 38.487 0.061 0.000 1.092 211 N HN 0.211 nan 8.380 nan 0.000 0.448 212 V N 1.563 121.452 119.914 -0.042 0.000 2.531 212 V HA 0.402 4.523 4.120 0.001 0.000 0.301 212 V C 0.074 176.180 176.094 0.021 0.000 1.034 212 V CA -0.618 61.662 62.300 -0.034 0.000 0.865 212 V CB 1.959 33.765 31.823 -0.028 0.000 0.995 212 V HN 0.595 nan 8.190 nan 0.000 0.424 213 T N 4.322 118.922 114.554 0.076 0.000 2.848 213 T HA 0.532 4.882 4.350 0.001 0.000 0.285 213 T C -1.501 173.198 174.700 -0.001 0.000 0.995 213 T CA -0.359 61.742 62.100 0.001 0.000 0.970 213 T CB 1.301 70.207 68.868 0.063 0.000 0.976 213 T HN 0.552 nan 8.240 nan 0.000 0.441 214 Y N 3.189 123.305 120.300 -0.306 0.000 2.352 214 Y HA 0.566 5.116 4.550 0.001 0.000 0.339 214 Y C -1.739 173.916 175.900 -0.408 0.000 0.992 214 Y CA -2.080 55.915 58.100 -0.175 0.000 1.100 214 Y CB 0.828 39.242 38.460 -0.078 0.000 1.192 214 Y HN 0.657 nan 8.280 nan 0.000 0.458 215 Y N 7.832 127.889 120.300 -0.405 0.000 2.575 215 Y HA 0.436 4.986 4.550 0.001 0.000 0.326 215 Y C -2.398 173.080 175.900 -0.704 0.000 0.979 215 Y CA -2.734 54.882 58.100 -0.807 0.000 1.286 215 Y CB 0.841 38.572 38.460 -1.215 0.000 1.093 215 Y HN 0.491 nan 8.280 nan 0.000 0.501 216 P HA 0.121 nan 4.420 nan 0.000 0.277 216 P C -0.400 176.939 177.300 0.066 0.000 1.240 216 P CA -0.717 62.136 63.100 -0.411 0.000 0.798 216 P CB 0.997 32.467 31.700 -0.382 0.000 0.979 217 R N 2.675 123.220 120.500 0.075 0.000 2.449 217 R HA 0.128 4.468 4.340 0.001 0.000 0.296 217 R C 0.564 176.920 176.300 0.094 0.000 1.047 217 R CA 0.114 56.281 56.100 0.112 0.000 1.018 217 R CB -0.408 29.942 30.300 0.085 0.000 0.962 217 R HN 0.485 nan 8.270 nan 0.000 0.428 218 L N 2.768 124.040 121.223 0.082 0.000 2.513 218 L HA 0.174 4.515 4.340 0.001 0.000 0.222 218 L C 0.819 177.717 176.870 0.047 0.000 1.096 218 L CA 0.175 55.046 54.840 0.050 0.000 0.857 218 L CB 0.480 42.544 42.059 0.008 0.000 1.026 218 L HN 0.691 nan 8.230 nan 0.000 0.469 219 T N -1.773 112.822 114.554 0.068 0.000 2.932 219 T HA 0.269 4.620 4.350 0.001 0.000 0.318 219 T C -0.173 174.584 174.700 0.095 0.000 1.265 219 T CA -0.588 61.554 62.100 0.071 0.000 1.036 219 T CB 1.436 70.342 68.868 0.064 0.000 1.209 219 T HN -0.111 nan 8.240 nan 0.000 0.484 220 N N 1.986 120.727 118.700 0.068 0.000 2.270 220 N HA 0.109 4.849 4.740 0.001 0.000 0.198 220 N C 0.056 175.592 175.510 0.042 0.000 1.117 220 N CA -0.028 53.061 53.050 0.066 0.000 0.845 220 N CB 0.405 38.921 38.487 0.048 0.000 0.980 220 N HN 0.534 nan 8.380 nan 0.000 0.486 221 K N 1.544 121.963 120.400 0.031 0.000 2.276 221 K HA 0.229 4.550 4.320 0.001 0.000 0.285 221 K C -0.697 175.843 176.600 -0.101 0.000 1.062 221 K CA -0.254 56.020 56.287 -0.022 0.000 0.918 221 K CB 0.608 33.097 32.500 -0.018 0.000 1.055 221 K HN 0.007 nan 8.250 nan 0.000 0.477 222 I N 6.273 126.732 120.570 -0.184 0.000 2.412 222 I HA 0.336 4.507 4.170 0.001 0.000 0.296 222 I C -2.122 173.770 176.117 -0.375 0.000 0.987 222 I CA -2.574 58.459 61.300 -0.444 0.000 1.180 222 I CB 1.623 39.426 38.000 -0.329 0.000 1.340 222 I HN 0.627 nan 8.210 nan 0.000 0.455 223 P HA 0.052 nan 4.420 nan 0.000 0.267 223 P C -1.525 175.662 177.300 -0.188 0.000 1.200 223 P CA -0.297 62.641 63.100 -0.269 0.000 0.772 223 P CB 0.300 31.851 31.700 -0.249 0.000 0.855 224 K N 3.627 123.957 120.400 -0.116 0.000 2.412 224 K HA 0.205 4.525 4.320 0.001 0.000 0.284 224 K C -2.357 174.197 176.600 -0.077 0.000 1.046 224 K CA -1.163 55.072 56.287 -0.086 0.000 0.999 224 K CB -0.787 31.676 32.500 -0.061 0.000 0.941 224 K HN 0.224 nan 8.250 nan 0.000 0.474 225 P HA 0.009 nan 4.420 nan 0.000 0.263 225 P C -2.426 174.833 177.300 -0.068 0.000 1.175 225 P CA -0.693 62.360 63.100 -0.079 0.000 0.761 225 P CB -0.062 31.578 31.700 -0.099 0.000 0.794 226 P HA 0.120 nan 4.420 nan 0.000 0.271 226 P C -0.593 176.672 177.300 -0.059 0.000 1.218 226 P CA 0.115 63.191 63.100 -0.040 0.000 0.780 226 P CB 0.774 32.463 31.700 -0.019 0.000 0.901 227 Q N -0.141 119.633 119.800 -0.043 0.000 2.416 227 Q HA 0.302 4.642 4.340 0.001 0.000 0.279 227 Q C -0.326 175.656 176.000 -0.030 0.000 1.101 227 Q CA -0.983 54.792 55.803 -0.047 0.000 0.830 227 Q CB 1.846 30.559 28.738 -0.041 0.000 1.402 227 Q HN 0.444 nan 8.270 nan 0.000 0.445 228 E N 1.134 121.316 120.200 -0.029 0.000 2.415 228 E HA 0.205 4.555 4.350 0.001 0.000 0.263 228 E C -0.820 175.770 176.600 -0.018 0.000 0.995 228 E CA -0.275 56.114 56.400 -0.018 0.000 0.915 228 E CB 0.589 30.279 29.700 -0.018 0.000 0.951 228 E HN 0.393 nan 8.360 nan 0.000 0.449 229 V N 0.804 120.711 119.914 -0.012 0.000 3.156 229 V HA 0.562 4.682 4.120 0.001 0.000 0.311 229 V C -0.629 175.442 176.094 -0.039 0.000 1.208 229 V CA -1.196 61.092 62.300 -0.021 0.000 1.063 229 V CB 1.590 33.408 31.823 -0.009 0.000 1.098 229 V HN 0.585 nan 8.190 nan 0.000 0.452 230 K N 1.609 121.974 120.400 -0.058 0.000 2.118 230 K HA 0.509 4.830 4.320 0.001 0.000 0.264 230 K C -2.590 173.957 176.600 -0.088 0.000 1.000 230 K CA -1.644 54.578 56.287 -0.109 0.000 0.929 230 K CB 0.889 33.307 32.500 -0.137 0.000 1.021 230 K HN 0.578 nan 8.250 nan 0.000 0.463 231 P HA -0.071 nan 4.420 nan 0.000 0.269 231 P C -0.924 176.384 177.300 0.013 0.000 1.215 231 P CA 0.156 63.211 63.100 -0.075 0.000 0.780 231 P CB 0.519 32.161 31.700 -0.097 0.000 0.898 232 H N 3.541 122.548 119.070 -0.105 0.000 2.487 232 H HA 0.196 4.753 4.556 0.001 0.000 0.333 232 H C -1.745 173.414 175.328 -0.281 0.000 1.114 232 H CA -2.072 53.870 56.048 -0.177 0.000 1.310 232 H CB 1.412 31.085 29.762 -0.149 0.000 1.462 232 H HN 0.146 nan 8.280 nan 0.000 0.516 233 P HA -0.132 nan 4.420 nan 0.000 0.219 233 P C 0.143 177.105 177.300 -0.562 0.000 1.150 233 P CA 0.794 63.182 63.100 -1.187 0.000 0.814 233 P CB -0.337 29.941 31.700 -2.370 0.000 0.787 234 Y N 1.895 122.061 120.300 -0.224 0.000 2.784 234 Y HA 0.356 4.907 4.550 0.001 0.000 0.355 234 Y C 1.388 177.357 175.900 0.115 0.000 1.198 234 Y CA 0.737 58.915 58.100 0.131 0.000 1.588 234 Y CB -0.908 37.728 38.460 0.292 0.000 1.220 234 Y HN 0.285 nan 8.280 nan 0.000 0.517 235 G N 3.424 112.047 108.800 -0.296 0.000 2.179 235 G HA2 -0.224 3.737 3.960 0.001 0.000 0.220 235 G HA3 -0.224 3.737 3.960 0.001 0.000 0.220 235 G C -0.330 174.499 174.900 -0.119 0.000 0.990 235 G CA -0.166 44.729 45.100 -0.342 0.000 0.646 235 G HN 0.695 nan 8.290 nan 0.000 0.517 236 V N 2.394 122.311 119.914 0.004 0.000 2.655 236 V HA 0.434 4.555 4.120 0.001 0.000 0.300 236 V C 0.845 177.003 176.094 0.107 0.000 1.044 236 V CA 0.682 63.029 62.300 0.078 0.000 1.095 236 V CB 1.045 33.015 31.823 0.245 0.000 0.952 236 V HN 0.643 nan 8.190 nan 0.000 0.485 237 D N 4.210 124.650 120.400 0.067 0.000 2.478 237 D HA 0.327 4.967 4.640 0.001 0.000 0.263 237 D C 1.009 177.349 176.300 0.067 0.000 1.153 237 D CA -0.768 53.266 54.000 0.057 0.000 1.038 237 D CB 0.764 41.585 40.800 0.034 0.000 1.120 237 D HN 0.246 nan 8.370 nan 0.000 0.564 238 R N -0.614 119.911 120.500 0.042 0.000 2.091 238 R HA -0.161 4.180 4.340 0.001 0.000 0.238 238 R C 1.639 177.962 176.300 0.038 0.000 1.136 238 R CA 1.533 57.653 56.100 0.032 0.000 0.959 238 R CB -0.272 30.036 30.300 0.014 0.000 0.856 238 R HN 0.563 nan 8.270 nan 0.000 0.437 239 E N 0.704 120.924 120.200 0.034 0.000 2.158 239 E HA -0.118 4.232 4.350 0.001 0.000 0.191 239 E C 1.583 178.207 176.600 0.041 0.000 0.982 239 E CA 0.995 57.412 56.400 0.028 0.000 0.823 239 E CB 0.206 29.917 29.700 0.018 0.000 0.766 239 E HN 0.305 nan 8.360 nan 0.000 0.468 240 E N -0.123 120.111 120.200 0.057 0.000 2.106 240 E HA -0.143 4.208 4.350 0.001 0.000 0.192 240 E C 1.818 178.492 176.600 0.122 0.000 0.984 240 E CA 0.700 57.142 56.400 0.070 0.000 0.806 240 E CB 0.000 29.738 29.700 0.063 0.000 0.750 240 E HN 0.258 nan 8.360 nan 0.000 0.458 241 I N 1.564 122.231 120.570 0.162 0.000 2.226 241 I HA -0.278 3.892 4.170 0.001 0.000 0.245 241 I C 2.052 178.255 176.117 0.144 0.000 1.100 241 I CA 1.534 62.981 61.300 0.244 0.000 1.374 241 I CB -0.723 37.401 38.000 0.208 0.000 1.057 241 I HN 0.113 nan 8.210 nan 0.000 0.413 242 K N 0.522 120.961 120.400 0.064 0.000 2.097 242 K HA -0.135 4.186 4.320 0.001 0.000 0.206 242 K C 2.135 178.745 176.600 0.016 0.000 1.049 242 K CA 1.204 57.499 56.287 0.014 0.000 0.933 242 K CB -0.129 32.371 32.500 0.000 0.000 0.717 242 K HN 0.277 nan 8.250 nan 0.000 0.442 243 I N 1.290 121.879 120.570 0.031 0.000 2.142 243 I HA -0.312 3.858 4.170 0.001 0.000 0.240 243 I C 2.250 178.386 176.117 0.033 0.000 1.078 243 I CA 1.278 62.590 61.300 0.020 0.000 1.343 243 I CB -0.270 37.740 38.000 0.016 0.000 1.046 243 I HN 0.106 nan 8.210 nan 0.000 0.405 244 L N 0.236 121.506 121.223 0.079 0.000 2.012 244 L HA -0.261 4.080 4.340 0.001 0.000 0.210 244 L C 2.510 179.472 176.870 0.154 0.000 1.073 244 L CA 1.598 56.513 54.840 0.125 0.000 0.748 244 L CB -0.537 41.650 42.059 0.213 0.000 0.891 244 L HN 0.236 nan 8.230 nan 0.000 0.431 245 I N -0.104 120.515 120.570 0.082 0.000 2.286 245 I HA -0.285 3.885 4.170 0.001 0.000 0.248 245 I C 2.383 178.464 176.117 -0.061 0.000 1.115 245 I CA 1.071 62.320 61.300 -0.084 0.000 1.392 245 I CB -0.348 37.523 38.000 -0.215 0.000 1.065 245 I HN 0.365 nan 8.210 nan 0.000 0.418 246 N N 1.397 120.076 118.700 -0.035 0.000 2.309 246 N HA -0.148 4.592 4.740 0.001 0.000 0.182 246 N C 1.238 176.726 175.510 -0.037 0.000 1.018 246 N CA 1.410 54.437 53.050 -0.038 0.000 0.876 246 N CB -0.308 38.163 38.487 -0.026 0.000 0.972 246 N HN 0.431 nan 8.380 nan 0.000 0.434 247 N N -0.572 118.111 118.700 -0.027 0.000 2.412 247 N HA 0.107 4.848 4.740 0.001 0.000 0.184 247 N C -0.243 175.232 175.510 -0.058 0.000 1.101 247 N CA -0.280 52.750 53.050 -0.034 0.000 0.881 247 N CB 0.421 38.892 38.487 -0.025 0.000 0.969 247 N HN 0.157 nan 8.380 nan 0.000 0.459 248 L N 1.326 122.504 121.223 -0.077 0.000 2.525 248 L HA -0.045 4.296 4.340 0.001 0.000 0.278 248 L C 1.134 177.913 176.870 -0.151 0.000 1.218 248 L CA 0.340 55.089 54.840 -0.152 0.000 0.878 248 L CB 0.674 42.611 42.059 -0.203 0.000 1.127 248 L HN 0.095 nan 8.230 nan 0.000 0.492 249 K N 1.893 122.186 120.400 -0.177 0.000 2.141 249 K HA 0.115 4.435 4.320 0.001 0.000 0.202 249 K C 0.393 176.908 176.600 -0.142 0.000 1.045 249 K CA 0.253 56.466 56.287 -0.123 0.000 0.971 249 K CB 0.193 32.644 32.500 -0.082 0.000 0.795 249 K HN 0.397 nan 8.250 nan 0.000 0.459 250 R N 1.568 121.924 120.500 -0.241 0.000 2.560 250 R HA 0.064 4.404 4.340 0.001 0.000 0.270 250 R C -0.284 175.882 176.300 -0.224 0.000 1.074 250 R CA -0.266 55.724 56.100 -0.182 0.000 1.140 250 R CB 0.239 30.495 30.300 -0.073 0.000 1.073 250 R HN 0.061 nan 8.270 nan 0.000 0.527 251 D N 1.292 121.670 120.400 -0.037 0.000 2.973 251 D HA 0.053 4.693 4.640 0.001 0.000 0.263 251 D C -0.488 175.896 176.300 0.141 0.000 1.266 251 D CA -0.377 53.624 54.000 0.003 0.000 0.975 251 D CB -0.316 40.490 40.800 0.010 0.000 1.032 251 D HN 0.150 nan 8.370 nan 0.000 0.510 252 Y N 0.678 121.003 120.300 0.042 0.000 2.652 252 Y HA 0.076 4.626 4.550 0.001 0.000 0.344 252 Y C 1.810 177.741 175.900 0.052 0.000 1.254 252 Y CA -0.654 57.487 58.100 0.068 0.000 1.480 252 Y CB -0.134 38.410 38.460 0.140 0.000 1.345 252 Y HN 0.170 nan 8.280 nan 0.000 0.617 253 T N -1.059 113.623 114.554 0.213 0.000 2.816 253 T HA 0.326 4.676 4.350 0.001 0.000 0.282 253 T C 1.547 176.350 174.700 0.172 0.000 0.993 253 T CA -0.652 61.526 62.100 0.129 0.000 0.994 253 T CB 0.580 69.493 68.868 0.075 0.000 1.025 253 T HN 0.510 nan 8.240 nan 0.000 0.529 254 I N 0.321 120.966 120.570 0.124 0.000 2.208 254 I HA -0.167 4.004 4.170 0.001 0.000 0.245 254 I C 2.768 179.025 176.117 0.232 0.000 1.097 254 I CA 1.746 63.152 61.300 0.178 0.000 1.363 254 I CB -0.497 37.561 38.000 0.097 0.000 1.051 254 I HN 0.791 nan 8.210 nan 0.000 0.413 255 K N 1.466 121.944 120.400 0.131 0.000 2.026 255 K HA -0.210 4.110 4.320 0.001 0.000 0.208 255 K C 1.976 178.620 176.600 0.073 0.000 1.048 255 K CA 1.630 57.971 56.287 0.090 0.000 0.929 255 K CB -0.058 32.466 32.500 0.040 0.000 0.713 255 K HN 0.277 nan 8.250 nan 0.000 0.439 256 E N -0.521 119.699 120.200 0.033 0.000 2.204 256 E HA -0.181 4.169 4.350 0.001 0.000 0.195 256 E C 1.692 178.259 176.600 -0.056 0.000 0.990 256 E CA 0.918 57.230 56.400 -0.146 0.000 0.821 256 E CB -0.129 29.374 29.700 -0.329 0.000 0.750 256 E HN 0.328 nan 8.360 nan 0.000 0.477 257 F N 1.204 121.215 119.950 0.101 0.000 2.084 257 F HA -0.143 4.384 4.527 0.001 0.000 0.296 257 F C 1.794 177.769 175.800 0.291 0.000 1.111 257 F CA 1.237 59.408 58.000 0.285 0.000 1.224 257 F CB -0.260 38.902 39.000 0.270 0.000 0.991 257 F HN -0.095 nan 8.300 nan 0.000 0.471 258 L N 0.126 121.476 121.223 0.211 0.000 1.989 258 L HA -0.210 4.131 4.340 0.001 0.000 0.211 258 L C 2.697 179.623 176.870 0.093 0.000 1.071 258 L CA 1.719 56.650 54.840 0.151 0.000 0.749 258 L CB -1.228 40.911 42.059 0.135 0.000 0.890 258 L HN 0.291 nan 8.230 nan 0.000 0.431 259 V N -2.191 117.738 119.914 0.024 0.000 2.667 259 V HA -0.124 3.997 4.120 0.001 0.000 0.252 259 V C 1.784 177.852 176.094 -0.043 0.000 1.065 259 V CA 1.819 64.108 62.300 -0.018 0.000 1.083 259 V CB -0.503 31.297 31.823 -0.040 0.000 0.692 259 V HN 0.470 nan 8.190 nan 0.000 0.468 260 N N -0.193 118.468 118.700 -0.065 0.000 2.356 260 N HA 0.053 4.793 4.740 0.001 0.000 0.178 260 N C 1.413 176.877 175.510 -0.076 0.000 1.075 260 N CA 0.732 53.749 53.050 -0.055 0.000 0.889 260 N CB 0.303 38.751 38.487 -0.065 0.000 0.999 260 N HN 0.552 nan 8.380 nan 0.000 0.464 261 E N -0.277 119.790 120.200 -0.222 0.000 2.431 261 E HA 0.177 4.527 4.350 0.001 0.000 0.200 261 E C -0.259 175.863 176.600 -0.796 0.000 0.995 261 E CA 0.149 56.224 56.400 -0.541 0.000 0.915 261 E CB 0.421 29.569 29.700 -0.921 0.000 0.930 261 E HN 0.147 nan 8.360 nan 0.000 0.496 262 F N 0.652 120.439 119.950 -0.271 0.000 2.575 262 F HA 0.367 4.895 4.527 0.001 0.000 0.330 262 F C 0.924 176.570 175.800 -0.257 0.000 1.056 262 F CA -0.937 56.884 58.000 -0.298 0.000 0.964 262 F CB 1.104 39.854 39.000 -0.416 0.000 1.258 262 F HN -0.377 nan 8.300 nan 0.000 0.484 263 Q N -0.160 119.598 119.800 -0.070 0.000 2.260 263 Q HA 0.324 4.665 4.340 0.001 0.000 0.238 263 Q C 0.182 176.047 176.000 -0.226 0.000 0.948 263 Q CA -0.010 55.730 55.803 -0.106 0.000 0.895 263 Q CB 1.355 30.059 28.738 -0.057 0.000 1.218 263 Q HN 0.871 nan 8.270 nan 0.000 0.470 264 S N -0.189 115.424 115.700 -0.145 0.000 3.382 264 S HA -0.164 4.306 4.470 0.001 0.000 0.293 264 S C -0.242 174.279 174.600 -0.132 0.000 1.262 264 S CA 0.551 58.666 58.200 -0.143 0.000 0.969 264 S CB -1.240 61.823 63.200 -0.229 0.000 1.136 264 S HN 0.529 nan 8.310 nan 0.000 0.635 265 I N 1.461 121.958 120.570 -0.121 0.000 2.420 265 I HA 0.518 4.689 4.170 0.001 0.000 0.282 265 I C 0.930 177.030 176.117 -0.029 0.000 1.019 265 I CA -0.411 60.847 61.300 -0.070 0.000 1.130 265 I CB 1.384 39.314 38.000 -0.116 0.000 1.262 265 I HN 0.248 nan 8.210 nan 0.000 0.454 266 G N 3.130 111.928 108.800 -0.004 0.000 2.583 266 G HA2 0.098 4.059 3.960 0.001 0.000 0.280 266 G HA3 0.098 4.059 3.960 0.001 0.000 0.280 266 G C 0.385 175.283 174.900 -0.003 0.000 1.376 266 G CA -0.082 45.015 45.100 -0.004 0.000 1.043 266 G HN 0.585 nan 8.290 nan 0.000 0.538 267 D N -1.416 118.982 120.400 -0.003 0.000 2.117 267 D HA -0.090 4.551 4.640 0.001 0.000 0.197 267 D C 2.451 178.753 176.300 0.004 0.000 0.987 267 D CA 1.909 55.907 54.000 -0.003 0.000 0.829 267 D CB 0.069 40.866 40.800 -0.005 0.000 0.961 267 D HN 0.271 nan 8.370 nan 0.000 0.460 268 T N -1.374 113.187 114.554 0.011 0.000 2.851 268 T HA -0.062 4.289 4.350 0.001 0.000 0.262 268 T C 1.850 176.562 174.700 0.021 0.000 1.043 268 T CA 1.475 63.586 62.100 0.018 0.000 1.140 268 T CB -0.403 68.479 68.868 0.023 0.000 0.872 268 T HN 0.141 nan 8.240 nan 0.000 0.446 269 T N 2.062 116.630 114.554 0.023 0.000 2.684 269 T HA -0.080 4.271 4.350 0.001 0.000 0.267 269 T C 2.297 176.965 174.700 -0.052 0.000 1.036 269 T CA 1.257 63.359 62.100 0.004 0.000 1.148 269 T CB -0.563 68.327 68.868 0.036 0.000 0.863 269 T HN 0.408 nan 8.240 nan 0.000 0.436 270 A N 2.201 125.009 122.820 -0.020 0.000 1.859 270 A HA -0.228 4.092 4.320 0.001 0.000 0.217 270 A C 2.110 179.689 177.584 -0.008 0.000 1.198 270 A CA 2.184 54.216 52.037 -0.007 0.000 0.629 270 A CB -0.971 18.035 19.000 0.009 0.000 0.830 270 A HN 0.392 nan 8.150 nan 0.000 0.446 271 D N -0.453 119.947 120.400 0.000 0.000 2.158 271 D HA -0.141 4.499 4.640 0.001 0.000 0.197 271 D C 1.924 178.226 176.300 0.003 0.000 0.995 271 D CA 1.548 55.551 54.000 0.005 0.000 0.846 271 D CB -0.279 40.526 40.800 0.009 0.000 0.941 271 D HN 0.547 nan 8.370 nan 0.000 0.456 272 K N -0.077 120.324 120.400 0.001 0.000 2.097 272 K HA -0.015 4.305 4.320 0.001 0.000 0.205 272 K C 2.258 178.846 176.600 -0.019 0.000 1.050 272 K CA 0.529 56.828 56.287 0.021 0.000 0.938 272 K CB 0.011 32.562 32.500 0.085 0.000 0.718 272 K HN 0.157 nan 8.250 nan 0.000 0.442 273 I N 0.890 121.401 120.570 -0.100 0.000 2.286 273 I HA -0.251 3.919 4.170 0.001 0.000 0.245 273 I C 2.009 178.109 176.117 -0.029 0.000 1.104 273 I CA 0.953 62.188 61.300 -0.108 0.000 1.397 273 I CB -0.063 37.880 38.000 -0.096 0.000 1.072 273 I HN 0.100 nan 8.210 nan 0.000 0.417 274 L N 0.142 121.359 121.223 -0.010 0.000 2.046 274 L HA -0.235 4.106 4.340 0.001 0.000 0.208 274 L C 2.439 179.308 176.870 -0.002 0.000 1.077 274 L CA 1.554 56.393 54.840 -0.000 0.000 0.747 274 L CB -0.565 41.501 42.059 0.012 0.000 0.896 274 L HN 0.243 nan 8.230 nan 0.000 0.432 275 E N 0.029 120.231 120.200 0.004 0.000 2.106 275 E HA -0.178 4.173 4.350 0.001 0.000 0.192 275 E C 2.369 178.974 176.600 0.009 0.000 0.984 275 E CA 0.717 57.122 56.400 0.007 0.000 0.806 275 E CB -0.028 29.680 29.700 0.012 0.000 0.750 275 E HN 0.433 nan 8.360 nan 0.000 0.458 276 L N -0.061 121.171 121.223 0.015 0.000 2.187 276 L HA -0.156 4.184 4.340 0.001 0.000 0.213 276 L C 1.914 178.790 176.870 0.010 0.000 1.100 276 L CA 0.920 55.775 54.840 0.025 0.000 0.765 276 L CB -0.064 42.025 42.059 0.050 0.000 0.904 276 L HN 0.120 nan 8.230 nan 0.000 0.437 277 A N -1.276 121.540 122.820 -0.007 0.000 2.470 277 A HA 0.409 4.729 4.320 0.001 0.000 0.251 277 A C 1.380 178.952 177.584 -0.021 0.000 1.245 277 A CA 0.437 52.460 52.037 -0.023 0.000 0.932 277 A CB 0.150 19.117 19.000 -0.055 0.000 1.037 277 A HN 0.381 nan 8.150 nan 0.000 0.522 278 G N 0.034 108.827 108.800 -0.011 0.000 2.295 278 G HA2 -0.210 3.750 3.960 0.001 0.000 0.287 278 G HA3 -0.210 3.750 3.960 0.001 0.000 0.287 278 G C -0.192 174.701 174.900 -0.012 0.000 1.055 278 G CA 0.725 45.819 45.100 -0.009 0.000 0.922 278 G HN 0.549 nan 8.290 nan 0.000 0.503 279 L N -0.957 120.260 121.223 -0.010 0.000 2.362 279 L HA 0.538 4.878 4.340 0.001 0.000 0.271 279 L C 0.570 177.441 176.870 0.002 0.000 1.002 279 L CA -1.046 53.789 54.840 -0.007 0.000 0.818 279 L CB 1.885 43.938 42.059 -0.010 0.000 1.298 279 L HN -0.037 nan 8.230 nan 0.000 0.420 280 K N 2.905 123.306 120.400 0.003 0.000 2.285 280 K HA 0.206 4.527 4.320 0.001 0.000 0.286 280 K C -1.662 174.947 176.600 0.015 0.000 1.072 280 K CA -1.603 54.688 56.287 0.007 0.000 0.913 280 K CB 1.494 33.996 32.500 0.004 0.000 1.067 280 K HN 0.233 nan 8.250 nan 0.000 0.479 281 P HA -0.205 nan 4.420 nan 0.000 0.218 281 P C 0.301 177.619 177.300 0.030 0.000 1.152 281 P CA 1.385 64.500 63.100 0.026 0.000 0.857 281 P CB 0.293 32.004 31.700 0.019 0.000 0.787 282 N N -1.394 117.320 118.700 0.022 0.000 2.353 282 N HA -0.010 4.730 4.740 0.001 0.000 0.185 282 N C 0.626 176.150 175.510 0.023 0.000 1.098 282 N CA 0.225 53.289 53.050 0.023 0.000 0.872 282 N CB -0.241 38.255 38.487 0.016 0.000 0.970 282 N HN 0.243 nan 8.380 nan 0.000 0.467 283 K N 1.692 122.103 120.400 0.018 0.000 2.436 283 K HA 0.013 4.334 4.320 0.001 0.000 0.275 283 K C -0.105 176.504 176.600 0.016 0.000 0.999 283 K CA 0.028 56.321 56.287 0.010 0.000 0.980 283 K CB 0.648 33.148 32.500 0.001 0.000 0.919 283 K HN -0.114 nan 8.250 nan 0.000 0.484 284 K N 2.444 122.849 120.400 0.008 0.000 2.350 284 K HA 0.004 4.325 4.320 0.001 0.000 0.279 284 K C 1.216 177.801 176.600 -0.025 0.000 1.027 284 K CA -0.458 55.834 56.287 0.009 0.000 0.969 284 K CB 1.016 33.518 32.500 0.003 0.000 0.954 284 K HN 0.417 nan 8.250 nan 0.000 0.474 285 V N 3.345 123.235 119.914 -0.041 0.000 2.427 285 V HA -0.275 3.845 4.120 0.001 0.000 0.248 285 V C 2.061 178.052 176.094 -0.172 0.000 1.051 285 V CA 1.780 63.985 62.300 -0.159 0.000 1.048 285 V CB -0.876 30.752 31.823 -0.325 0.000 0.666 285 V HN 0.852 nan 8.190 nan 0.000 0.456 286 K N 0.899 121.227 120.400 -0.120 0.000 2.442 286 K HA -0.206 4.115 4.320 0.001 0.000 0.200 286 K C 1.140 177.690 176.600 -0.082 0.000 1.045 286 K CA 1.952 58.177 56.287 -0.103 0.000 0.937 286 K CB -0.367 32.091 32.500 -0.071 0.000 0.757 286 K HN 0.458 nan 8.250 nan 0.000 0.474 287 N N 0.526 119.182 118.700 -0.074 0.000 2.205 287 N HA 0.152 4.892 4.740 0.001 0.000 0.201 287 N C -0.151 175.322 175.510 -0.062 0.000 1.128 287 N CA -0.152 52.864 53.050 -0.057 0.000 0.867 287 N CB 0.304 38.767 38.487 -0.039 0.000 0.996 287 N HN 0.124 nan 8.380 nan 0.000 0.503 288 L N 1.890 123.061 121.223 -0.086 0.000 2.593 288 L HA -0.056 4.284 4.340 0.001 0.000 0.287 288 L C 1.021 177.852 176.870 -0.064 0.000 1.243 288 L CA 0.564 55.354 54.840 -0.082 0.000 0.890 288 L CB 0.229 42.217 42.059 -0.119 0.000 1.134 288 L HN 0.199 nan 8.230 nan 0.000 0.502 289 T N -0.461 114.063 114.554 -0.050 0.000 2.922 289 T HA 0.167 4.518 4.350 0.001 0.000 0.285 289 T C 1.057 175.734 174.700 -0.039 0.000 1.005 289 T CA -0.946 61.130 62.100 -0.040 0.000 1.061 289 T CB 1.561 70.410 68.868 -0.031 0.000 1.007 289 T HN 0.559 nan 8.240 nan 0.000 0.502 290 E N 1.528 121.709 120.200 -0.032 0.000 2.136 290 E HA -0.222 4.128 4.350 0.001 0.000 0.202 290 E C 1.806 178.389 176.600 -0.027 0.000 1.019 290 E CA 1.891 58.275 56.400 -0.027 0.000 0.819 290 E CB -0.202 29.485 29.700 -0.021 0.000 0.739 290 E HN 0.816 nan 8.360 nan 0.000 0.458 291 E N 0.674 120.859 120.200 -0.026 0.000 2.106 291 E HA -0.121 4.229 4.350 0.001 0.000 0.192 291 E C 1.976 178.557 176.600 -0.031 0.000 0.984 291 E CA 0.898 57.283 56.400 -0.024 0.000 0.806 291 E CB -0.112 29.576 29.700 -0.020 0.000 0.750 291 E HN 0.363 nan 8.360 nan 0.000 0.458 292 E N 0.025 120.202 120.200 -0.037 0.000 2.152 292 E HA -0.062 4.288 4.350 0.001 0.000 0.192 292 E C 1.914 178.476 176.600 -0.062 0.000 0.983 292 E CA 0.468 56.839 56.400 -0.047 0.000 0.818 292 E CB -0.005 29.667 29.700 -0.047 0.000 0.758 292 E HN 0.266 nan 8.360 nan 0.000 0.467 293 I N 0.759 121.296 120.570 -0.056 0.000 2.252 293 I HA -0.243 3.927 4.170 0.001 0.000 0.245 293 I C 2.298 178.377 176.117 -0.063 0.000 1.102 293 I CA 1.016 62.280 61.300 -0.059 0.000 1.385 293 I CB -0.288 37.688 38.000 -0.039 0.000 1.064 293 I HN 0.093 nan 8.210 nan 0.000 0.414 294 T N 0.498 115.025 114.554 -0.044 0.000 2.684 294 T HA -0.191 4.159 4.350 0.001 0.000 0.267 294 T C 2.047 176.718 174.700 -0.049 0.000 1.036 294 T CA 1.321 63.400 62.100 -0.035 0.000 1.148 294 T CB -0.235 68.620 68.868 -0.021 0.000 0.863 294 T HN 0.289 nan 8.240 nan 0.000 0.436 295 R N 0.316 120.783 120.500 -0.056 0.000 2.083 295 R HA 0.011 4.351 4.340 0.001 0.000 0.237 295 R C 2.524 178.758 176.300 -0.110 0.000 1.137 295 R CA 1.022 57.086 56.100 -0.060 0.000 0.951 295 R CB -0.651 29.618 30.300 -0.050 0.000 0.851 295 R HN 0.323 nan 8.270 nan 0.000 0.434 296 L N 0.830 121.947 121.223 -0.175 0.000 2.012 296 L HA -0.193 4.147 4.340 0.001 0.000 0.210 296 L C 2.279 178.854 176.870 -0.492 0.000 1.073 296 L CA 1.605 56.224 54.840 -0.368 0.000 0.748 296 L CB -0.334 41.491 42.059 -0.390 0.000 0.891 296 L HN 0.085 nan 8.230 nan 0.000 0.431 297 V N -0.029 119.714 119.914 -0.285 0.000 2.295 297 V HA -0.260 3.860 4.120 0.001 0.000 0.246 297 V C 2.577 178.665 176.094 -0.010 0.000 1.049 297 V CA 1.698 63.916 62.300 -0.137 0.000 1.024 297 V CB -0.518 31.283 31.823 -0.036 0.000 0.648 297 V HN 0.457 nan 8.190 nan 0.000 0.447 298 E N -0.099 120.092 120.200 -0.014 0.000 2.110 298 E HA -0.175 4.176 4.350 0.001 0.000 0.193 298 E C 2.307 178.958 176.600 0.086 0.000 0.988 298 E CA 1.792 58.218 56.400 0.043 0.000 0.804 298 E CB -0.479 29.235 29.700 0.023 0.000 0.745 298 E HN 0.594 nan 8.360 nan 0.000 0.458 299 T N 1.398 115.975 114.554 0.038 0.000 2.701 299 T HA -0.104 4.246 4.350 0.001 0.000 0.263 299 T C 1.606 176.490 174.700 0.306 0.000 1.040 299 T CA 0.768 62.932 62.100 0.106 0.000 1.147 299 T CB -0.297 68.582 68.868 0.018 0.000 0.865 299 T HN 0.044 nan 8.240 nan 0.000 0.426 300 F N 1.842 121.876 119.950 0.140 0.000 2.115 300 F HA -0.102 4.426 4.527 0.001 0.000 0.300 300 F C 2.334 178.386 175.800 0.421 0.000 1.092 300 F CA 0.978 59.157 58.000 0.298 0.000 1.245 300 F CB -0.823 38.254 39.000 0.127 0.000 0.995 300 F HN 0.168 nan 8.300 nan 0.000 0.481 301 K N 0.251 120.932 120.400 0.469 0.000 2.217 301 K HA -0.131 4.190 4.320 0.001 0.000 0.202 301 K C 1.833 178.683 176.600 0.417 0.000 1.051 301 K CA 1.089 57.619 56.287 0.406 0.000 0.952 301 K CB 0.055 32.683 32.500 0.214 0.000 0.736 301 K HN 0.174 nan 8.250 nan 0.000 0.453 302 K N -0.684 119.900 120.400 0.307 0.000 2.334 302 K HA -0.021 4.299 4.320 0.001 0.000 0.195 302 K C -0.099 176.593 176.600 0.153 0.000 1.045 302 K CA -0.229 56.179 56.287 0.202 0.000 1.004 302 K CB 0.170 32.751 32.500 0.135 0.000 0.837 302 K HN 0.032 nan 8.250 nan 0.000 0.510 303 Y N 2.849 123.154 120.300 0.007 0.000 2.721 303 Y HA -0.146 4.405 4.550 0.001 0.000 0.329 303 Y C 0.798 176.555 175.900 -0.238 0.000 1.211 303 Y CA 0.829 58.794 58.100 -0.224 0.000 1.512 303 Y CB 0.410 38.512 38.460 -0.596 0.000 1.249 303 Y HN 0.055 nan 8.280 nan 0.000 0.549 304 E N 2.937 122.747 120.200 -0.650 0.000 2.481 304 E HA -0.003 4.347 4.350 0.001 0.000 0.198 304 E C -0.239 176.067 176.600 -0.491 0.000 1.027 304 E CA 0.252 56.393 56.400 -0.432 0.000 0.900 304 E CB 0.418 29.947 29.700 -0.284 0.000 0.993 304 E HN 0.716 nan 8.360 nan 0.000 0.482 305 D N 0.245 120.100 120.400 -0.908 0.000 2.538 305 D HA 0.073 4.714 4.640 0.001 0.000 0.231 305 D C -0.285 176.003 176.300 -0.021 0.000 1.229 305 D CA -0.104 53.610 54.000 -0.478 0.000 0.828 305 D CB 0.168 40.665 40.800 -0.506 0.000 1.035 305 D HN -0.022 nan 8.370 nan 0.000 0.495 306 F N 1.708 121.760 119.950 0.171 0.000 2.471 306 F HA 0.183 4.711 4.527 0.001 0.000 0.353 306 F C 1.574 177.453 175.800 0.130 0.000 1.113 306 F CA -0.291 57.846 58.000 0.229 0.000 1.262 306 F CB 0.524 39.675 39.000 0.252 0.000 1.146 306 F HN -0.398 nan 8.300 nan 0.000 0.578 307 R N 0.829 121.537 120.500 0.345 0.000 2.615 307 R HA 0.258 4.599 4.340 0.001 0.000 0.270 307 R C 0.065 176.505 176.300 0.233 0.000 1.081 307 R CA -0.423 55.796 56.100 0.199 0.000 1.154 307 R CB 0.601 30.975 30.300 0.123 0.000 1.063 307 R HN 0.612 nan 8.270 nan 0.000 0.519 308 S N 2.923 118.690 115.700 0.112 0.000 2.560 308 S HA 0.103 4.574 4.470 0.001 0.000 0.284 308 S C -2.075 172.566 174.600 0.067 0.000 1.327 308 S CA -0.969 57.256 58.200 0.041 0.000 1.055 308 S CB 0.582 63.768 63.200 -0.023 0.000 0.868 308 S HN 0.394 nan 8.310 nan 0.000 0.506 309 P HA 0.053 nan 4.420 nan 0.000 0.268 309 P C -0.343 176.966 177.300 0.014 0.000 1.208 309 P CA -0.192 62.946 63.100 0.062 0.000 0.777 309 P CB 0.339 32.011 31.700 -0.047 0.000 0.875 310 S N 1.077 116.790 115.700 0.022 0.000 2.537 310 S HA 0.191 4.662 4.470 0.001 0.000 0.286 310 S C 1.456 176.049 174.600 -0.012 0.000 1.299 310 S CA 0.076 58.278 58.200 0.002 0.000 1.067 310 S CB -0.282 62.919 63.200 0.002 0.000 0.864 310 S HN 0.455 nan 8.310 nan 0.000 0.494 311 A N 3.988 126.797 122.820 -0.020 0.000 2.067 311 A HA -0.003 4.318 4.320 0.001 0.000 0.217 311 A C 1.635 179.210 177.584 -0.016 0.000 1.156 311 A CA 1.288 53.310 52.037 -0.025 0.000 0.683 311 A CB -0.556 18.426 19.000 -0.030 0.000 0.808 311 A HN 0.960 nan 8.150 nan 0.000 0.455 312 D N 0.687 121.078 120.400 -0.014 0.000 2.351 312 D HA -0.130 4.510 4.640 0.001 0.000 0.216 312 D C 1.542 177.835 176.300 -0.012 0.000 0.968 312 D CA 1.488 55.479 54.000 -0.014 0.000 0.899 312 D CB -0.612 40.179 40.800 -0.015 0.000 0.907 312 D HN 0.425 nan 8.370 nan 0.000 0.514 313 S N -0.941 114.755 115.700 -0.006 0.000 2.558 313 S HA 0.177 4.648 4.470 0.001 0.000 0.217 313 S C 0.871 175.475 174.600 0.007 0.000 0.975 313 S CA -0.326 57.874 58.200 0.000 0.000 0.912 313 S CB -0.108 63.097 63.200 0.008 0.000 0.776 313 S HN 0.231 nan 8.310 nan 0.000 0.526 314 L N 0.216 121.444 121.223 0.008 0.000 2.271 314 L HA 0.656 4.996 4.340 0.001 0.000 0.265 314 L C -0.111 176.771 176.870 0.020 0.000 1.013 314 L CA -0.832 54.021 54.840 0.021 0.000 0.820 314 L CB 1.827 43.900 42.059 0.024 0.000 1.352 314 L HN 0.022 nan 8.230 nan 0.000 0.443 315 S N 0.155 115.880 115.700 0.043 0.000 2.733 315 S HA 0.569 5.040 4.470 0.001 0.000 0.307 315 S C -0.770 173.889 174.600 0.098 0.000 1.127 315 S CA -0.452 57.778 58.200 0.050 0.000 1.097 315 S CB 0.960 64.186 63.200 0.044 0.000 1.003 315 S HN 0.269 nan 8.310 nan 0.000 0.477 316 V N 6.439 126.399 119.914 0.077 0.000 2.837 316 V HA 0.416 4.537 4.120 0.001 0.000 0.310 316 V C 1.327 177.477 176.094 0.093 0.000 1.059 316 V CA -0.405 61.964 62.300 0.115 0.000 1.004 316 V CB 1.639 33.499 31.823 0.060 0.000 1.045 316 V HN 0.927 nan 8.190 nan 0.000 0.465 317 I N 1.438 122.069 120.570 0.101 0.000 2.333 317 I HA 0.232 4.402 4.170 0.001 0.000 0.246 317 I C 1.124 177.237 176.117 -0.006 0.000 1.106 317 I CA 1.331 62.626 61.300 -0.008 0.000 1.411 317 I CB -0.341 37.583 38.000 -0.127 0.000 1.082 317 I HN 0.903 nan 8.210 nan 0.000 0.420 318 G N 1.281 110.089 108.800 0.013 0.000 2.785 318 G HA2 -0.167 3.793 3.960 0.001 0.000 0.686 318 G HA3 -0.167 3.793 3.960 0.001 0.000 0.686 318 G C 0.126 175.017 174.900 -0.014 0.000 1.155 318 G CA -0.379 44.721 45.100 -0.001 0.000 0.760 318 G HN 0.345 nan 8.290 nan 0.000 0.624 319 E N 0.402 120.595 120.200 -0.011 0.000 2.118 319 E HA -0.138 4.212 4.350 0.001 0.000 0.195 319 E C 1.710 178.293 176.600 -0.030 0.000 0.992 319 E CA 1.466 57.855 56.400 -0.018 0.000 0.804 319 E CB 0.027 29.719 29.700 -0.013 0.000 0.741 319 E HN 0.596 nan 8.360 nan 0.000 0.458 320 D N 0.932 121.316 120.400 -0.027 0.000 2.097 320 D HA -0.132 4.509 4.640 0.001 0.000 0.195 320 D C 2.056 178.331 176.300 -0.041 0.000 0.989 320 D CA 0.689 54.670 54.000 -0.031 0.000 0.827 320 D CB -0.250 40.536 40.800 -0.023 0.000 0.966 320 D HN 0.130 nan 8.370 nan 0.000 0.456 321 L N 0.463 121.659 121.223 -0.045 0.000 2.093 321 L HA -0.123 4.217 4.340 0.001 0.000 0.208 321 L C 2.368 179.190 176.870 -0.080 0.000 1.085 321 L CA 0.645 55.447 54.840 -0.063 0.000 0.755 321 L CB -0.114 41.906 42.059 -0.065 0.000 0.904 321 L HN -0.002 nan 8.230 nan 0.000 0.435 322 I N -0.131 120.393 120.570 -0.077 0.000 2.099 322 I HA -0.347 3.823 4.170 0.001 0.000 0.239 322 I C 2.422 178.504 176.117 -0.058 0.000 1.066 322 I CA 1.656 62.908 61.300 -0.079 0.000 1.324 322 I CB -0.356 37.609 38.000 -0.059 0.000 1.037 322 I HN 0.265 nan 8.210 nan 0.000 0.401 323 E N 0.576 120.740 120.200 -0.061 0.000 2.153 323 E HA -0.228 4.122 4.350 0.001 0.000 0.194 323 E C 2.291 178.859 176.600 -0.054 0.000 0.988 323 E CA 1.031 57.387 56.400 -0.072 0.000 0.811 323 E CB -0.181 29.463 29.700 -0.094 0.000 0.746 323 E HN 0.510 nan 8.360 nan 0.000 0.466 324 L N 0.663 121.856 121.223 -0.051 0.000 2.005 324 L HA -0.095 4.245 4.340 0.001 0.000 0.207 324 L C 2.450 179.294 176.870 -0.044 0.000 1.072 324 L CA 1.576 56.389 54.840 -0.045 0.000 0.744 324 L CB -0.534 41.496 42.059 -0.050 0.000 0.895 324 L HN 0.182 nan 8.230 nan 0.000 0.433 325 G N -0.341 108.425 108.800 -0.056 0.000 2.432 325 G HA2 -0.229 3.732 3.960 0.001 0.000 0.219 325 G HA3 -0.229 3.732 3.960 0.001 0.000 0.219 325 G C 1.563 176.463 174.900 -0.001 0.000 1.135 325 G CA 0.641 45.708 45.100 -0.056 0.000 0.767 325 G HN 0.333 nan 8.290 nan 0.000 0.550 326 L N -0.274 120.973 121.223 0.041 0.000 2.056 326 L HA -0.034 4.306 4.340 0.001 0.000 0.207 326 L C 2.980 179.948 176.870 0.163 0.000 1.078 326 L CA 1.268 56.203 54.840 0.159 0.000 0.749 326 L CB -0.249 41.867 42.059 0.094 0.000 0.901 326 L HN 0.181 nan 8.230 nan 0.000 0.433 327 K N -0.019 120.413 120.400 0.053 0.000 2.025 327 K HA -0.163 4.158 4.320 0.001 0.000 0.207 327 K C 2.147 178.758 176.600 0.018 0.000 1.049 327 K CA 1.116 57.426 56.287 0.038 0.000 0.933 327 K CB -0.095 32.406 32.500 0.001 0.000 0.714 327 K HN 0.135 nan 8.250 nan 0.000 0.438 328 K N 0.773 121.165 120.400 -0.014 0.000 2.059 328 K HA -0.189 4.132 4.320 0.001 0.000 0.212 328 K C 2.062 178.605 176.600 -0.095 0.000 1.050 328 K CA 1.760 58.021 56.287 -0.044 0.000 0.927 328 K CB -0.222 32.246 32.500 -0.053 0.000 0.714 328 K HN 0.131 nan 8.250 nan 0.000 0.447 329 I N -1.027 119.440 120.570 -0.171 0.000 2.480 329 I HA -0.161 4.009 4.170 0.001 0.000 0.251 329 I C 1.518 177.284 176.117 -0.584 0.000 1.124 329 I CA 1.014 62.052 61.300 -0.437 0.000 1.444 329 I CB 0.024 37.609 38.000 -0.692 0.000 1.098 329 I HN 0.028 nan 8.210 nan 0.000 0.428 330 F N -0.658 119.281 119.950 -0.018 0.000 2.602 330 F HA 0.241 4.768 4.527 0.001 0.000 0.284 330 F C 0.879 176.664 175.800 -0.025 0.000 1.111 330 F CA -0.167 57.817 58.000 -0.026 0.000 1.405 330 F CB -0.160 38.819 39.000 -0.035 0.000 1.121 330 F HN -0.074 nan 8.300 nan 0.000 0.603 331 N N -0.004 118.774 118.700 0.131 0.000 2.816 331 N HA -0.112 4.628 4.740 0.001 0.000 0.247 331 N C -2.847 172.711 175.510 0.080 0.000 1.100 331 N CA 0.062 53.157 53.050 0.074 0.000 0.687 331 N CB -1.019 37.495 38.487 0.045 0.000 1.003 331 N HN 0.096 nan 8.380 nan 0.000 0.554 332 P HA 0.213 nan 4.420 nan 0.000 0.277 332 P C 0.541 177.885 177.300 0.074 0.000 1.276 332 P CA -0.300 62.837 63.100 0.062 0.000 0.788 332 P CB 0.562 32.283 31.700 0.035 0.000 1.114 333 D N -1.244 119.223 120.400 0.111 0.000 2.213 333 D HA 0.045 4.685 4.640 0.001 0.000 0.205 333 D C 0.199 176.579 176.300 0.132 0.000 0.961 333 D CA 1.318 55.415 54.000 0.161 0.000 0.853 333 D CB 0.072 41.037 40.800 0.275 0.000 0.967 333 D HN 0.263 nan 8.370 nan 0.000 0.496 334 F N 0.079 119.921 119.950 -0.180 0.000 2.601 334 F HA 0.553 5.080 4.527 0.001 0.000 0.309 334 F C -1.774 173.926 175.800 -0.166 0.000 1.089 334 F CA -0.900 56.899 58.000 -0.335 0.000 0.940 334 F CB 1.820 40.162 39.000 -1.096 0.000 1.273 334 F HN -0.162 nan 8.300 nan 0.000 0.450 335 A N 3.238 125.356 122.820 -1.171 0.000 2.566 335 A HA 0.955 5.276 4.320 0.001 0.000 0.297 335 A C -1.929 175.030 177.584 -1.042 0.000 1.059 335 A CA -0.096 51.403 52.037 -0.896 0.000 0.691 335 A CB 1.198 19.985 19.000 -0.355 0.000 1.282 335 A HN 1.835 nan 8.150 nan 0.000 0.401 336 A N 0.553 122.984 122.820 -0.648 0.000 2.594 336 A HA 1.017 5.338 4.320 0.001 0.000 0.291 336 A C -0.333 177.174 177.584 -0.128 0.000 1.105 336 A CA 0.082 51.924 52.037 -0.326 0.000 0.694 336 A CB 1.397 20.307 19.000 -0.151 0.000 1.291 336 A HN 2.560 nan 8.150 nan 0.000 0.410 337 S N -0.560 115.105 115.700 -0.059 0.000 2.565 337 S HA 0.731 5.201 4.470 0.001 0.000 0.269 337 S C -1.374 173.226 174.600 -0.000 0.000 1.153 337 S CA -0.448 57.739 58.200 -0.020 0.000 0.835 337 S CB 1.186 64.368 63.200 -0.030 0.000 1.122 337 S HN 2.093 nan 8.310 nan 0.000 0.462 338 I N 0.868 121.445 120.570 0.012 0.000 2.534 338 I HA 0.593 4.763 4.170 0.001 0.000 0.288 338 I C -0.938 175.187 176.117 0.013 0.000 1.077 338 I CA 0.061 61.369 61.300 0.013 0.000 1.051 338 I CB 2.256 40.266 38.000 0.016 0.000 1.234 338 I HN 0.790 nan 8.210 nan 0.000 0.425 339 T N 7.407 121.965 114.554 0.007 0.000 2.811 339 T HA 0.405 4.756 4.350 0.001 0.000 0.309 339 T C 0.341 175.035 174.700 -0.009 0.000 1.005 339 T CA -0.403 61.700 62.100 0.006 0.000 0.955 339 T CB -0.049 68.822 68.868 0.005 0.000 0.970 339 T HN 0.456 nan 8.240 nan 0.000 0.496 340 R N 2.411 122.901 120.500 -0.016 0.000 2.738 340 R HA 0.229 4.570 4.340 0.001 0.000 0.268 340 R C 0.453 176.716 176.300 -0.063 0.000 1.062 340 R CA -0.303 55.775 56.100 -0.037 0.000 1.158 340 R CB 0.749 31.025 30.300 -0.040 0.000 1.046 340 R HN 0.486 nan 8.270 nan 0.000 0.493 341 K N 2.168 122.523 120.400 -0.075 0.000 2.295 341 K HA 0.136 4.457 4.320 0.001 0.000 0.270 341 K C -2.158 174.346 176.600 -0.159 0.000 1.011 341 K CA -1.303 54.929 56.287 -0.093 0.000 0.953 341 K CB 0.277 32.731 32.500 -0.077 0.000 0.956 341 K HN 0.296 nan 8.250 nan 0.000 0.477 342 P HA 0.033 nan 4.420 nan 0.000 0.269 342 P C -0.693 176.402 177.300 -0.342 0.000 1.209 342 P CA 0.080 63.029 63.100 -0.251 0.000 0.776 342 P CB 0.712 32.318 31.700 -0.156 0.000 0.876 343 K N 0.806 120.847 120.400 -0.597 0.000 2.126 343 K HA 0.905 5.225 4.320 0.001 0.000 0.245 343 K C -0.945 175.400 176.600 -0.425 0.000 1.068 343 K CA -0.937 55.008 56.287 -0.569 0.000 0.877 343 K CB 1.634 33.669 32.500 -0.775 0.000 1.406 343 K HN 0.431 nan 8.250 nan 0.000 0.490 344 A N 0.516 123.293 122.820 -0.070 0.000 2.520 344 A HA 0.649 4.969 4.320 0.001 0.000 0.298 344 A C -1.965 176.011 177.584 0.653 0.000 1.051 344 A CA -0.714 51.447 52.037 0.208 0.000 0.690 344 A CB 1.068 19.907 19.000 -0.268 0.000 1.281 344 A HN 0.679 nan 8.150 nan 0.000 0.402 345 Y N 0.046 120.609 120.300 0.437 0.000 2.470 345 Y HA 0.576 5.127 4.550 0.001 0.000 0.341 345 Y C 0.207 176.170 175.900 0.104 0.000 1.021 345 Y CA -0.835 57.411 58.100 0.244 0.000 1.025 345 Y CB 1.367 39.875 38.460 0.079 0.000 1.266 345 Y HN 0.873 nan 8.280 nan 0.000 0.448 346 Q N 3.733 123.411 119.800 -0.203 0.000 2.411 346 Q HA -0.246 4.095 4.340 0.001 0.000 0.305 346 Q C 1.217 176.974 176.000 -0.406 0.000 1.273 346 Q CA 1.446 57.088 55.803 -0.268 0.000 0.895 346 Q CB -1.678 26.977 28.738 -0.138 0.000 1.198 346 Q HN 1.760 nan 8.270 nan 0.000 0.470 347 G N -0.950 107.660 108.800 -0.316 0.000 2.184 347 G HA2 -0.310 3.650 3.960 0.001 0.000 0.264 347 G HA3 -0.310 3.650 3.960 0.001 0.000 0.264 347 G C -0.173 174.490 174.900 -0.395 0.000 0.975 347 G CA 0.409 45.333 45.100 -0.294 0.000 0.642 347 G HN 0.614 nan 8.290 nan 0.000 0.536 348 H N 0.849 119.788 119.070 -0.219 0.000 2.488 348 H HA 0.381 4.938 4.556 0.001 0.000 0.322 348 H C -2.460 172.896 175.328 0.047 0.000 1.078 348 H CA -1.913 54.045 56.048 -0.150 0.000 1.260 348 H CB 1.648 31.209 29.762 -0.334 0.000 1.425 348 H HN 0.096 nan 8.280 nan 0.000 0.471 349 P HA 0.019 nan 4.420 nan 0.000 0.268 349 P C -0.590 176.892 177.300 0.303 0.000 1.204 349 P CA 0.306 63.496 63.100 0.150 0.000 0.768 349 P CB 0.166 31.911 31.700 0.075 0.000 0.842 350 F N 1.485 121.484 119.950 0.082 0.000 2.645 350 F HA 0.787 5.315 4.527 0.001 0.000 0.310 350 F C -1.701 174.104 175.800 0.008 0.000 1.102 350 F CA -1.272 56.768 58.000 0.067 0.000 0.952 350 F CB 1.249 40.328 39.000 0.133 0.000 1.326 350 F HN 0.063 nan 8.300 nan 0.000 0.456 351 I N 2.411 123.021 120.570 0.067 0.000 2.686 351 I HA 0.527 4.698 4.170 0.001 0.000 0.295 351 I C -1.338 174.801 176.117 0.038 0.000 1.114 351 I CA -1.220 60.040 61.300 -0.068 0.000 1.038 351 I CB 2.478 40.438 38.000 -0.066 0.000 1.238 351 I HN 0.562 nan 8.210 nan 0.000 0.420 352 V N 5.401 125.334 119.914 0.032 0.000 2.459 352 V HA 0.399 4.520 4.120 0.001 0.000 0.295 352 V C -0.337 175.771 176.094 0.023 0.000 1.029 352 V CA -0.575 61.755 62.300 0.050 0.000 0.874 352 V CB 1.736 33.623 31.823 0.107 0.000 0.985 352 V HN 0.664 nan 8.190 nan 0.000 0.438 353 E N 2.862 123.088 120.200 0.043 0.000 2.207 353 E HA 0.834 5.184 4.350 0.001 0.000 0.270 353 E C -0.555 176.102 176.600 0.095 0.000 0.927 353 E CA -0.701 55.743 56.400 0.075 0.000 0.799 353 E CB 2.447 32.220 29.700 0.122 0.000 1.172 353 E HN 0.793 nan 8.360 nan 0.000 0.404 354 A N 1.298 124.159 122.820 0.070 0.000 2.539 354 A HA 0.881 5.201 4.320 0.001 0.000 0.296 354 A C -0.652 176.964 177.584 0.053 0.000 1.073 354 A CA -0.342 51.739 52.037 0.075 0.000 0.700 354 A CB 2.123 21.162 19.000 0.065 0.000 1.296 354 A HN 0.620 nan 8.150 nan 0.000 0.405 355 G N -1.121 107.713 108.800 0.057 0.000 2.690 355 G HA2 0.692 4.653 3.960 0.001 0.000 0.291 355 G HA3 0.692 4.653 3.960 0.001 0.000 0.291 355 G C -1.902 173.018 174.900 0.033 0.000 1.403 355 G CA -0.355 44.758 45.100 0.023 0.000 0.864 355 G HN 1.704 nan 8.290 nan 0.000 0.480 356 V N -0.486 119.426 119.914 -0.003 0.000 2.932 356 V HA 0.869 4.989 4.120 0.001 0.000 0.307 356 V C -0.824 175.234 176.094 -0.061 0.000 1.147 356 V CA -0.053 62.258 62.300 0.019 0.000 0.951 356 V CB 1.797 33.702 31.823 0.136 0.000 1.031 356 V HN 1.802 nan 8.190 nan 0.000 0.426 357 A N 5.484 128.272 122.820 -0.053 0.000 2.414 357 A HA 0.942 5.262 4.320 0.001 0.000 0.306 357 A C -1.659 175.956 177.584 0.052 0.000 1.054 357 A CA -0.491 51.507 52.037 -0.067 0.000 0.724 357 A CB 1.625 20.552 19.000 -0.121 0.000 1.267 357 A HN 1.256 nan 8.150 nan 0.000 0.418 358 F N 1.408 121.334 119.950 -0.039 0.000 2.581 358 F HA 0.615 5.143 4.527 0.001 0.000 0.311 358 F C 0.530 176.329 175.800 -0.002 0.000 1.113 358 F CA 1.014 59.007 58.000 -0.012 0.000 0.935 358 F CB 1.918 40.945 39.000 0.044 0.000 1.232 358 F HN 1.758 nan 8.300 nan 0.000 0.445 359 G N 2.575 111.114 108.800 -0.436 0.000 2.681 359 G HA2 0.361 4.322 3.960 0.001 0.000 0.220 359 G HA3 0.361 4.322 3.960 0.001 0.000 0.220 359 G C 0.475 175.337 174.900 -0.063 0.000 1.353 359 G CA -0.075 44.922 45.100 -0.171 0.000 0.872 359 G HN 2.353 nan 8.290 nan 0.000 0.557 360 G N -1.386 107.423 108.800 0.014 0.000 2.583 360 G HA2 -0.053 3.908 3.960 0.001 0.000 0.292 360 G HA3 -0.053 3.908 3.960 0.001 0.000 0.292 360 G C 1.489 176.391 174.900 0.005 0.000 1.203 360 G CA 1.585 46.702 45.100 0.029 0.000 0.987 360 G HN 2.228 nan 8.290 nan 0.000 0.554 361 S N 0.528 116.246 115.700 0.029 0.000 2.607 361 S HA 0.215 4.686 4.470 0.001 0.000 0.224 361 S C 1.277 175.901 174.600 0.040 0.000 0.969 361 S CA 0.493 58.713 58.200 0.034 0.000 0.927 361 S CB -0.152 63.077 63.200 0.047 0.000 0.772 361 S HN 0.479 nan 8.310 nan 0.000 0.533 362 I N 3.493 124.068 120.570 0.007 0.000 2.587 362 I HA 0.092 4.263 4.170 0.001 0.000 0.284 362 I C -2.315 173.749 176.117 -0.088 0.000 1.134 362 I CA -2.068 59.207 61.300 -0.042 0.000 1.410 362 I CB 0.411 38.295 38.000 -0.193 0.000 1.392 362 I HN -0.063 nan 8.210 nan 0.000 0.545 363 P HA 0.034 nan 4.420 nan 0.000 0.269 363 P C -0.749 176.471 177.300 -0.134 0.000 1.215 363 P CA -0.237 62.818 63.100 -0.075 0.000 0.780 363 P CB 0.419 32.090 31.700 -0.048 0.000 0.898 364 V N 1.343 121.182 119.914 -0.125 0.000 2.583 364 V HA 0.720 4.840 4.120 0.001 0.000 0.287 364 V C 0.959 176.949 176.094 -0.173 0.000 1.051 364 V CA 0.128 62.332 62.300 -0.159 0.000 1.010 364 V CB 0.516 32.273 31.823 -0.109 0.000 0.988 364 V HN 0.845 nan 8.190 nan 0.000 0.478 365 G N 2.408 111.049 108.800 -0.264 0.000 2.721 365 G HA2 0.505 4.465 3.960 0.001 0.000 0.296 365 G HA3 0.505 4.465 3.960 0.001 0.000 0.296 365 G C -0.091 174.565 174.900 -0.408 0.000 1.383 365 G CA 0.006 44.947 45.100 -0.264 0.000 0.788 365 G HN 0.640 nan 8.290 nan 0.000 0.500 366 E N -0.865 119.151 120.200 -0.307 0.000 2.400 366 E HA 0.137 4.488 4.350 0.001 0.000 0.195 366 E C 0.545 176.916 176.600 -0.382 0.000 1.012 366 E CA 0.544 56.765 56.400 -0.300 0.000 0.875 366 E CB 0.103 29.752 29.700 -0.086 0.000 0.859 366 E HN 0.579 nan 8.360 nan 0.000 0.498 367 E N 0.234 120.219 120.200 -0.358 0.000 2.336 367 E HA 0.460 4.810 4.350 0.001 0.000 0.267 367 E C -2.652 173.769 176.600 -0.298 0.000 0.906 367 E CA -2.786 53.474 56.400 -0.233 0.000 0.781 367 E CB 1.299 30.962 29.700 -0.060 0.000 1.261 367 E HN -0.149 nan 8.360 nan 0.000 0.436 368 P HA 0.136 nan 4.420 nan 0.000 0.272 368 P C -0.465 176.752 177.300 -0.138 0.000 1.223 368 P CA -0.110 62.861 63.100 -0.214 0.000 0.784 368 P CB 0.483 32.021 31.700 -0.270 0.000 0.923 369 I N 1.686 122.166 120.570 -0.149 0.000 2.471 369 I HA 0.095 4.266 4.170 0.001 0.000 0.286 369 I C -0.148 175.955 176.117 -0.024 0.000 1.079 369 I CA -0.314 60.944 61.300 -0.071 0.000 1.398 369 I CB 0.700 38.616 38.000 -0.141 0.000 1.403 369 I HN -0.026 nan 8.210 nan 0.000 0.530 370 V N 7.973 127.949 119.914 0.102 0.000 2.357 370 V HA 0.288 4.409 4.120 0.001 0.000 0.284 370 V C -0.287 175.883 176.094 0.127 0.000 1.018 370 V CA -0.622 61.764 62.300 0.144 0.000 0.841 370 V CB 1.458 33.456 31.823 0.293 0.000 0.991 370 V HN 0.342 nan 8.190 nan 0.000 0.437 371 L N 6.559 127.845 121.223 0.107 0.000 2.276 371 L HA 0.555 4.896 4.340 0.001 0.000 0.286 371 L C 0.339 177.250 176.870 0.070 0.000 1.024 371 L CA -0.072 54.812 54.840 0.074 0.000 0.826 371 L CB 1.105 43.275 42.059 0.185 0.000 1.211 371 L HN 0.559 nan 8.230 nan 0.000 0.422 372 R N 3.571 124.035 120.500 -0.060 0.000 2.407 372 R HA 0.663 5.004 4.340 0.001 0.000 0.303 372 R C -1.346 174.837 176.300 -0.196 0.000 0.981 372 R CA -0.573 55.534 56.100 0.011 0.000 0.905 372 R CB 1.474 31.811 30.300 0.062 0.000 1.099 372 R HN 0.356 nan 8.270 nan 0.000 0.459 373 Y N -0.099 120.296 120.300 0.158 0.000 2.524 373 Y HA 0.654 5.204 4.550 0.001 0.000 0.347 373 Y C -0.382 175.711 175.900 0.321 0.000 1.005 373 Y CA -1.089 57.110 58.100 0.166 0.000 1.025 373 Y CB 2.582 41.044 38.460 0.002 0.000 1.275 373 Y HN 0.643 nan 8.280 nan 0.000 0.460 374 A N 1.971 125.059 122.820 0.447 0.000 2.408 374 A HA 0.585 4.905 4.320 0.001 0.000 0.295 374 A C -0.665 177.141 177.584 0.371 0.000 1.040 374 A CA -1.000 51.253 52.037 0.361 0.000 0.707 374 A CB 0.500 19.625 19.000 0.209 0.000 1.235 374 A HN 0.878 nan 8.150 nan 0.000 0.418 375 N N 1.405 120.334 118.700 0.380 0.000 2.707 375 N HA -0.195 4.545 4.740 0.001 0.000 0.253 375 N C 0.096 175.790 175.510 0.306 0.000 0.998 375 N CA 1.680 54.927 53.050 0.328 0.000 0.751 375 N CB -1.190 37.406 38.487 0.182 0.000 0.920 375 N HN 0.889 nan 8.380 nan 0.000 0.539 376 K N -2.628 117.969 120.400 0.328 0.000 3.341 376 K HA -0.208 4.112 4.320 0.001 0.000 0.305 376 K C -0.310 176.359 176.600 0.114 0.000 1.270 376 K CA 1.072 57.379 56.287 0.033 0.000 0.897 376 K CB -1.268 31.260 32.500 0.047 0.000 1.264 376 K HN 0.515 nan 8.250 nan 0.000 0.468 377 I N 1.358 122.056 120.570 0.212 0.000 2.354 377 I HA 0.264 4.435 4.170 0.001 0.000 0.292 377 I C -2.303 173.927 176.117 0.188 0.000 0.989 377 I CA -2.639 58.773 61.300 0.187 0.000 1.188 377 I CB 1.432 39.572 38.000 0.233 0.000 1.342 377 I HN -0.247 nan 8.210 nan 0.000 0.457 378 P HA 0.235 nan 4.420 nan 0.000 0.276 378 P C -0.937 176.335 177.300 -0.046 0.000 1.235 378 P CA -0.132 62.812 63.100 -0.260 0.000 0.772 378 P CB 0.519 32.030 31.700 -0.316 0.000 0.871 379 L N 4.513 125.679 121.223 -0.096 0.000 2.282 379 L HA 0.408 4.748 4.340 0.001 0.000 0.288 379 L C 1.204 178.080 176.870 0.011 0.000 1.033 379 L CA -0.263 54.611 54.840 0.057 0.000 0.807 379 L CB 1.126 43.237 42.059 0.087 0.000 1.209 379 L HN 0.390 nan 8.230 nan 0.000 0.423 380 I N 1.563 122.179 120.570 0.076 0.000 4.456 380 I HA 0.117 4.287 4.170 0.001 0.000 0.329 380 I C -0.125 175.850 176.117 -0.237 0.000 1.313 380 I CA 0.009 61.261 61.300 -0.080 0.000 1.205 380 I CB 0.627 38.580 38.000 -0.078 0.000 1.179 380 I HN 0.400 nan 8.210 nan 0.000 0.419 381 Y N 0.727 120.937 120.300 -0.149 0.000 2.568 381 Y HA 0.247 4.797 4.550 0.001 0.000 0.327 381 Y C 0.362 176.180 175.900 -0.138 0.000 1.163 381 Y CA -1.060 56.930 58.100 -0.184 0.000 1.219 381 Y CB 0.686 39.016 38.460 -0.216 0.000 1.308 381 Y HN 0.014 nan 8.280 nan 0.000 0.503 382 D N 0.132 120.549 120.400 0.028 0.000 2.701 382 D HA -0.234 4.406 4.640 0.001 0.000 0.235 382 D C 1.040 177.276 176.300 -0.108 0.000 1.155 382 D CA 1.269 55.244 54.000 -0.041 0.000 0.649 382 D CB -0.928 39.877 40.800 0.009 0.000 1.050 382 D HN 0.855 nan 8.370 nan 0.000 0.425 383 E N 0.396 120.469 120.200 -0.212 0.000 2.110 383 E HA -0.196 4.154 4.350 0.001 0.000 0.193 383 E C 1.308 177.636 176.600 -0.454 0.000 0.988 383 E CA 0.727 56.962 56.400 -0.275 0.000 0.804 383 E CB -0.139 29.354 29.700 -0.346 0.000 0.745 383 E HN 0.262 nan 8.360 nan 0.000 0.458 384 K N 0.869 120.885 120.400 -0.641 0.000 2.555 384 K HA 0.000 4.320 4.320 0.001 0.000 0.193 384 K C 1.766 178.260 176.600 -0.177 0.000 1.032 384 K CA 1.001 56.886 56.287 -0.670 0.000 1.004 384 K CB 0.123 32.302 32.500 -0.535 0.000 0.804 384 K HN 0.227 nan 8.250 nan 0.000 0.496 385 S N -0.441 115.200 115.700 -0.097 0.000 2.540 385 S HA 0.039 4.509 4.470 0.001 0.000 0.218 385 S C 0.264 174.901 174.600 0.062 0.000 0.977 385 S CA -0.481 57.722 58.200 0.005 0.000 0.918 385 S CB 0.249 63.451 63.200 0.002 0.000 0.806 385 S HN 0.060 nan 8.310 nan 0.000 0.496 386 D N 1.223 121.676 120.400 0.088 0.000 2.255 386 D HA 0.158 4.799 4.640 0.001 0.000 0.249 386 D C 1.121 177.524 176.300 0.172 0.000 1.078 386 D CA -0.159 53.921 54.000 0.133 0.000 0.896 386 D CB 2.136 43.026 40.800 0.149 0.000 1.194 386 D HN 0.012 nan 8.370 nan 0.000 0.429 387 V N 4.906 124.886 119.914 0.110 0.000 2.626 387 V HA -0.176 3.945 4.120 0.001 0.000 0.252 387 V C 2.113 178.268 176.094 0.102 0.000 1.067 387 V CA 1.351 63.702 62.300 0.085 0.000 1.081 387 V CB -0.318 31.517 31.823 0.019 0.000 0.686 387 V HN 0.566 nan 8.190 nan 0.000 0.468 388 I N -0.744 119.901 120.570 0.125 0.000 2.202 388 I HA -0.241 3.929 4.170 0.001 0.000 0.242 388 I C 2.358 178.580 176.117 0.175 0.000 1.091 388 I CA 2.148 63.528 61.300 0.132 0.000 1.368 388 I CB -0.523 37.565 38.000 0.147 0.000 1.058 388 I HN 0.538 nan 8.210 nan 0.000 0.410 389 W N 2.949 124.278 121.300 0.048 0.000 2.338 389 W HA -0.268 4.392 4.660 0.001 0.000 0.304 389 W C 2.494 179.048 176.519 0.059 0.000 1.212 389 W CA 1.892 59.269 57.345 0.053 0.000 1.264 389 W CB -0.156 29.328 29.460 0.040 0.000 1.142 389 W HN 0.141 nan 8.180 nan 0.000 0.512 390 K N 0.419 120.942 120.400 0.206 0.000 2.026 390 K HA -0.191 4.129 4.320 0.001 0.000 0.208 390 K C 1.884 178.483 176.600 -0.002 0.000 1.048 390 K CA 2.021 58.366 56.287 0.096 0.000 0.929 390 K CB -0.554 32.021 32.500 0.124 0.000 0.713 390 K HN 0.006 nan 8.250 nan 0.000 0.439 391 V N 1.086 121.007 119.914 0.011 0.000 2.287 391 V HA -0.230 3.890 4.120 0.001 0.000 0.248 391 V C 2.378 178.446 176.094 -0.044 0.000 1.053 391 V CA 1.604 63.896 62.300 -0.013 0.000 1.027 391 V CB -0.172 31.652 31.823 0.001 0.000 0.646 391 V HN 0.201 nan 8.190 nan 0.000 0.447 392 V N -0.454 119.427 119.914 -0.055 0.000 2.594 392 V HA -0.242 3.879 4.120 0.001 0.000 0.253 392 V C 2.319 178.377 176.094 -0.061 0.000 1.069 392 V CA 2.066 64.352 62.300 -0.023 0.000 1.082 392 V CB -0.454 31.330 31.823 -0.065 0.000 0.680 392 V HN 0.618 nan 8.190 nan 0.000 0.469 393 E N -0.654 119.412 120.200 -0.223 0.000 2.371 393 E HA -0.101 4.249 4.350 0.001 0.000 0.194 393 E C 2.041 178.609 176.600 -0.054 0.000 1.012 393 E CA 0.298 56.582 56.400 -0.193 0.000 0.860 393 E CB 0.181 29.695 29.700 -0.309 0.000 0.811 393 E HN 0.660 nan 8.360 nan 0.000 0.502 394 E N -0.191 119.980 120.200 -0.049 0.000 2.250 394 E HA -0.024 4.327 4.350 0.001 0.000 0.192 394 E C -0.160 176.409 176.600 -0.052 0.000 0.986 394 E CA -0.149 56.232 56.400 -0.031 0.000 0.849 394 E CB 0.387 30.071 29.700 -0.027 0.000 0.797 394 E HN 0.064 nan 8.360 nan 0.000 0.482 395 L N 2.209 123.370 121.223 -0.102 0.000 2.410 395 L HA 0.012 4.353 4.340 0.001 0.000 0.273 395 L C 0.010 176.759 176.870 -0.201 0.000 1.152 395 L CA 0.372 55.072 54.840 -0.232 0.000 0.855 395 L CB 0.642 42.391 42.059 -0.518 0.000 1.129 395 L HN -0.140 nan 8.230 nan 0.000 0.463 396 D N 2.990 123.309 120.400 -0.135 0.000 2.374 396 D HA -0.021 4.619 4.640 0.001 0.000 0.240 396 D C 0.436 176.706 176.300 -0.051 0.000 1.229 396 D CA -0.004 53.971 54.000 -0.042 0.000 0.895 396 D CB 0.318 41.105 40.800 -0.022 0.000 1.046 396 D HN 0.421 nan 8.370 nan 0.000 0.498 397 W N 2.975 124.287 121.300 0.020 0.000 2.519 397 W HA 0.014 4.675 4.660 0.001 0.000 0.266 397 W C 2.127 178.636 176.519 -0.018 0.000 1.253 397 W CA 0.038 57.387 57.345 0.007 0.000 1.274 397 W CB 0.114 29.479 29.460 -0.158 0.000 1.114 397 W HN 0.377 nan 8.180 nan 0.000 0.596 398 K N 0.253 120.727 120.400 0.123 0.000 2.360 398 K HA -0.146 4.174 4.320 0.001 0.000 0.201 398 K C 1.703 178.298 176.600 -0.008 0.000 1.046 398 K CA 0.981 57.291 56.287 0.038 0.000 0.940 398 K CB -0.143 32.367 32.500 0.017 0.000 0.748 398 K HN 0.179 nan 8.250 nan 0.000 0.465 399 R N -0.921 119.558 120.500 -0.035 0.000 2.300 399 R HA 0.021 4.362 4.340 0.001 0.000 0.199 399 R C 0.470 176.517 176.300 -0.422 0.000 0.920 399 R CA 0.519 56.476 56.100 -0.238 0.000 1.046 399 R CB 0.413 30.499 30.300 -0.357 0.000 0.984 399 R HN 0.240 nan 8.270 nan 0.000 0.493 400 Y N -1.120 119.148 120.300 -0.053 0.000 2.636 400 Y HA 0.291 4.842 4.550 0.001 0.000 0.260 400 Y C 1.347 177.238 175.900 -0.016 0.000 1.177 400 Y CA 0.180 58.259 58.100 -0.034 0.000 1.209 400 Y CB 1.530 39.969 38.460 -0.034 0.000 1.166 400 Y HN 0.187 nan 8.280 nan 0.000 0.531 401 G N -0.072 108.753 108.800 0.042 0.000 2.391 401 G HA2 -0.239 3.721 3.960 0.001 0.000 0.204 401 G HA3 -0.239 3.721 3.960 0.001 0.000 0.204 401 G C -0.001 174.881 174.900 -0.029 0.000 1.012 401 G CA -0.598 44.490 45.100 -0.020 0.000 0.651 401 G HN 0.067 nan 8.290 nan 0.000 0.494 402 I N 3.133 123.705 120.570 0.004 0.000 2.775 402 I HA 0.187 4.357 4.170 0.001 0.000 0.290 402 I C 1.841 177.943 176.117 -0.024 0.000 1.203 402 I CA 0.654 61.929 61.300 -0.041 0.000 1.433 402 I CB 0.989 38.882 38.000 -0.178 0.000 1.354 402 I HN 0.527 nan 8.210 nan 0.000 0.579 403 E N 4.607 124.816 120.200 0.013 0.000 2.045 403 E HA 0.054 4.404 4.350 0.001 0.000 0.195 403 E C 0.673 177.308 176.600 0.058 0.000 0.953 403 E CA 0.267 56.687 56.400 0.033 0.000 0.859 403 E CB -0.693 29.036 29.700 0.048 0.000 0.854 403 E HN 0.547 nan 8.360 nan 0.000 0.471 404 S N 1.214 116.979 115.700 0.108 0.000 2.634 404 S HA 0.106 4.577 4.470 0.001 0.000 0.261 404 S C 0.027 174.759 174.600 0.219 0.000 1.271 404 S CA -0.144 58.138 58.200 0.136 0.000 0.985 404 S CB 0.655 63.935 63.200 0.132 0.000 0.968 404 S HN 0.132 nan 8.310 nan 0.000 0.568 405 D N 0.257 120.772 120.400 0.191 0.000 2.336 405 D HA 0.134 4.775 4.640 0.001 0.000 0.229 405 D C -0.311 176.109 176.300 0.201 0.000 1.061 405 D CA 0.323 54.461 54.000 0.230 0.000 0.875 405 D CB -0.157 40.721 40.800 0.129 0.000 0.904 405 D HN 0.528 nan 8.370 nan 0.000 0.525 406 Q N 0.437 120.356 119.800 0.199 0.000 2.444 406 Q HA 0.326 4.666 4.340 0.001 0.000 0.251 406 Q C -1.309 174.726 176.000 0.059 0.000 0.939 406 Q CA -0.792 55.003 55.803 -0.015 0.000 0.740 406 Q CB 1.057 29.778 28.738 -0.029 0.000 1.308 406 Q HN 0.303 nan 8.270 nan 0.000 0.461 407 Y N -1.002 119.273 120.300 -0.041 0.000 2.630 407 Y HA 0.683 5.234 4.550 0.001 0.000 0.337 407 Y C 0.008 175.770 175.900 -0.232 0.000 1.051 407 Y CA -1.380 56.681 58.100 -0.065 0.000 1.121 407 Y CB 1.349 39.846 38.460 0.062 0.000 1.299 407 Y HN 0.299 nan 8.280 nan 0.000 0.498 414 H N 5.173 124.332 119.070 0.148 0.000 2.539 414 H HA 0.704 5.260 4.556 0.001 0.000 0.332 414 H C -1.554 173.844 175.328 0.117 0.000 1.031 414 H CA -0.824 55.314 56.048 0.150 0.000 1.206 414 H CB 1.912 31.720 29.762 0.077 0.000 1.446 414 H HN 0.547 nan 8.280 nan 0.000 0.496 415 L N 7.443 128.609 121.223 -0.095 0.000 2.287 415 L HA 0.353 4.694 4.340 0.001 0.000 0.287 415 L C -0.863 175.791 176.870 -0.361 0.000 1.022 415 L CA -0.496 54.227 54.840 -0.196 0.000 0.814 415 L CB 0.198 42.213 42.059 -0.073 0.000 1.217 415 L HN 0.742 nan 8.230 nan 0.000 0.420 416 C N 2.268 121.370 119.300 -0.329 0.000 2.634 416 C HA 1.009 5.469 4.460 0.001 0.000 0.313 416 C C -0.138 174.873 174.990 0.035 0.000 1.198 416 C CA -0.530 58.402 59.018 -0.144 0.000 1.605 416 C CB 1.002 28.656 27.740 -0.145 0.000 2.196 416 C HN 1.049 nan 8.230 nan 0.000 0.486 417 S N -0.076 115.664 115.700 0.067 0.000 2.627 417 S HA 0.521 4.991 4.470 0.001 0.000 0.268 417 S C 0.664 175.310 174.600 0.077 0.000 1.130 417 S CA 0.363 58.644 58.200 0.136 0.000 0.819 417 S CB 0.853 64.174 63.200 0.201 0.000 1.100 417 S HN 1.549 nan 8.310 nan 0.000 0.465 418 T N -0.105 114.503 114.554 0.090 0.000 3.035 418 T HA 0.218 4.569 4.350 0.001 0.000 0.268 418 T C 0.557 175.210 174.700 -0.078 0.000 1.109 418 T CA 0.784 62.911 62.100 0.044 0.000 1.119 418 T CB -0.346 68.598 68.868 0.128 0.000 0.900 418 T HN 0.556 nan 8.240 nan 0.000 0.503 419 K N 0.873 121.174 120.400 -0.166 0.000 2.615 419 K HA 0.402 4.722 4.320 0.001 0.000 0.249 419 K C -1.619 174.913 176.600 -0.112 0.000 0.977 419 K CA -0.904 55.227 56.287 -0.259 0.000 0.833 419 K CB 1.304 33.394 32.500 -0.684 0.000 1.208 419 K HN -0.039 nan 8.250 nan 0.000 0.443 420 I N 5.811 126.274 120.570 -0.178 0.000 2.325 420 I HA 0.244 4.414 4.170 0.001 0.000 0.291 420 I C -2.024 173.870 176.117 -0.371 0.000 1.019 420 I CA -2.783 58.304 61.300 -0.354 0.000 1.302 420 I CB 0.871 38.474 38.000 -0.661 0.000 1.401 420 I HN 0.472 nan 8.210 nan 0.000 0.485 421 P HA 0.226 nan 4.420 nan 0.000 0.247 421 P C -0.899 176.348 177.300 -0.090 0.000 1.756 421 P CA -0.254 62.784 63.100 -0.103 0.000 1.117 421 P CB -0.386 31.260 31.700 -0.091 0.000 1.869 422 Y N 1.334 121.704 120.300 0.116 0.000 2.336 422 Y HA 0.107 4.657 4.550 0.001 0.000 0.331 422 Y C 2.047 178.024 175.900 0.128 0.000 1.211 422 Y CA 0.110 58.288 58.100 0.130 0.000 1.346 422 Y CB 0.802 39.380 38.460 0.196 0.000 1.271 422 Y HN 0.163 nan 8.280 nan 0.000 0.538 423 K N 0.740 121.303 120.400 0.272 0.000 2.366 423 K HA 0.020 4.340 4.320 0.001 0.000 0.198 423 K C 0.046 176.743 176.600 0.161 0.000 1.044 423 K CA 0.875 57.265 56.287 0.171 0.000 0.973 423 K CB 0.058 32.631 32.500 0.121 0.000 0.767 423 K HN 0.622 nan 8.250 nan 0.000 0.475 424 S N -2.036 113.779 115.700 0.191 0.000 2.537 424 S HA 0.471 4.941 4.470 0.001 0.000 0.270 424 S C 0.290 174.960 174.600 0.118 0.000 1.142 424 S CA -0.477 57.797 58.200 0.123 0.000 0.870 424 S CB 1.867 65.111 63.200 0.073 0.000 1.112 424 S HN 0.014 nan 8.310 nan 0.000 0.466 425 A N 1.599 124.434 122.820 0.025 0.000 2.186 425 A HA 0.191 4.512 4.320 0.001 0.000 0.219 425 A C 1.882 179.496 177.584 0.049 0.000 1.159 425 A CA 1.619 53.614 52.037 -0.071 0.000 0.680 425 A CB -1.382 17.477 19.000 -0.234 0.000 0.787 425 A HN 1.454 nan 8.150 nan 0.000 0.467 426 G N -0.561 108.242 108.800 0.004 0.000 2.650 426 G HA2 0.040 4.001 3.960 0.001 0.000 0.214 426 G HA3 0.040 4.001 3.960 0.001 0.000 0.214 426 G C 0.671 175.479 174.900 -0.154 0.000 1.136 426 G CA 0.421 45.479 45.100 -0.071 0.000 0.789 426 G HN 0.581 nan 8.290 nan 0.000 0.536 427 K N -0.046 120.219 120.400 -0.226 0.000 3.150 427 K HA -0.165 4.156 4.320 0.001 0.000 0.267 427 K C 0.099 176.502 176.600 -0.328 0.000 1.028 427 K CA 0.974 56.824 56.287 -0.728 0.000 0.753 427 K CB -1.303 30.492 32.500 -1.175 0.000 1.288 427 K HN 0.365 nan 8.250 nan 0.000 0.473 428 E N 0.154 120.325 120.200 -0.048 0.000 2.447 428 E HA 0.042 4.392 4.350 0.001 0.000 0.204 428 E C 0.439 177.130 176.600 0.152 0.000 0.977 428 E CA 0.626 57.066 56.400 0.067 0.000 0.950 428 E CB 0.757 30.485 29.700 0.047 0.000 0.975 428 E HN 0.574 nan 8.360 nan 0.000 0.496 429 S N -0.253 115.573 115.700 0.210 0.000 2.556 429 S HA 0.601 5.071 4.470 0.001 0.000 0.271 429 S C -0.346 174.408 174.600 0.257 0.000 1.135 429 S CA -0.870 57.451 58.200 0.202 0.000 0.858 429 S CB 1.565 64.834 63.200 0.115 0.000 1.114 429 S HN 0.003 nan 8.310 nan 0.000 0.468 430 I N 2.096 122.756 120.570 0.151 0.000 2.353 430 I HA 0.573 4.744 4.170 0.001 0.000 0.293 430 I C 0.887 177.021 176.117 0.028 0.000 0.992 430 I CA -0.692 60.632 61.300 0.040 0.000 1.268 430 I CB 1.362 39.335 38.000 -0.045 0.000 1.387 430 I HN 0.945 nan 8.210 nan 0.000 0.478 431 A N 5.381 128.206 122.820 0.008 0.000 2.327 431 A HA 0.201 4.522 4.320 0.001 0.000 0.255 431 A C 0.328 177.895 177.584 -0.027 0.000 1.099 431 A CA -0.394 51.651 52.037 0.013 0.000 0.801 431 A CB 0.108 19.127 19.000 0.032 0.000 1.062 431 A HN 0.764 nan 8.150 nan 0.000 0.496 432 E N 0.518 120.716 120.200 -0.004 0.000 1.842 432 E HA 0.232 4.582 4.350 0.001 0.000 0.278 432 E C -1.060 175.518 176.600 -0.036 0.000 1.171 432 E CA -0.087 56.306 56.400 -0.013 0.000 1.127 432 E CB -0.043 29.667 29.700 0.016 0.000 1.100 432 E HN 0.304 nan 8.360 nan 0.000 0.456 433 V N 2.771 122.624 119.914 -0.101 0.000 2.383 433 V HA -0.016 4.104 4.120 0.001 0.000 0.275 433 V C 1.424 177.456 176.094 -0.104 0.000 1.036 433 V CA -0.255 61.973 62.300 -0.120 0.000 0.889 433 V CB 1.434 33.096 31.823 -0.268 0.000 0.985 433 V HN 0.570 nan 8.190 nan 0.000 0.459 434 E N 3.654 123.840 120.200 -0.022 0.000 2.070 434 E HA -0.248 4.103 4.350 0.001 0.000 0.197 434 E C 1.447 178.065 176.600 0.030 0.000 1.004 434 E CA 2.336 58.746 56.400 0.016 0.000 0.805 434 E CB 0.023 29.758 29.700 0.058 0.000 0.744 434 E HN 0.795 nan 8.360 nan 0.000 0.451 435 D N -0.339 120.101 120.400 0.067 0.000 2.149 435 D HA -0.152 4.488 4.640 0.001 0.000 0.198 435 D C 1.952 178.297 176.300 0.074 0.000 0.990 435 D CA 1.244 55.339 54.000 0.158 0.000 0.839 435 D CB -0.044 40.959 40.800 0.338 0.000 0.948 435 D HN 0.294 nan 8.370 nan 0.000 0.460 436 I N 1.166 121.611 120.570 -0.208 0.000 2.233 436 I HA -0.161 4.009 4.170 0.001 0.000 0.243 436 I C 2.460 178.515 176.117 -0.103 0.000 1.093 436 I CA 0.843 61.943 61.300 -0.333 0.000 1.380 436 I CB -0.359 37.259 38.000 -0.637 0.000 1.067 436 I HN -0.051 nan 8.210 nan 0.000 0.413 437 E N 1.100 121.251 120.200 -0.081 0.000 2.085 437 E HA -0.303 4.047 4.350 0.001 0.000 0.194 437 E C 2.274 178.878 176.600 0.008 0.000 0.994 437 E CA 1.378 57.762 56.400 -0.028 0.000 0.801 437 E CB -0.055 29.635 29.700 -0.017 0.000 0.743 437 E HN 0.353 nan 8.360 nan 0.000 0.453 438 K N 0.346 120.763 120.400 0.028 0.000 2.097 438 K HA -0.220 4.100 4.320 0.001 0.000 0.205 438 K C 2.073 178.706 176.600 0.055 0.000 1.050 438 K CA 1.667 57.980 56.287 0.042 0.000 0.938 438 K CB -0.006 32.530 32.500 0.059 0.000 0.718 438 K HN 0.009 nan 8.250 nan 0.000 0.442 439 E N 0.855 121.115 120.200 0.101 0.000 2.158 439 E HA -0.060 4.290 4.350 0.001 0.000 0.191 439 E C 1.789 178.439 176.600 0.085 0.000 0.982 439 E CA 0.798 57.269 56.400 0.119 0.000 0.823 439 E CB -0.090 29.766 29.700 0.260 0.000 0.766 439 E HN 0.357 nan 8.360 nan 0.000 0.468 440 I N 0.620 121.234 120.570 0.073 0.000 2.226 440 I HA -0.260 3.910 4.170 0.001 0.000 0.245 440 I C 2.349 178.475 176.117 0.016 0.000 1.100 440 I CA 1.069 62.398 61.300 0.047 0.000 1.374 440 I CB -0.208 37.813 38.000 0.035 0.000 1.057 440 I HN 0.074 nan 8.210 nan 0.000 0.413 441 K N 0.657 121.058 120.400 0.002 0.000 2.009 441 K HA -0.195 4.126 4.320 0.001 0.000 0.210 441 K C 1.890 178.465 176.600 -0.042 0.000 1.049 441 K CA 1.656 57.923 56.287 -0.032 0.000 0.929 441 K CB -0.356 32.129 32.500 -0.025 0.000 0.714 441 K HN 0.325 nan 8.250 nan 0.000 0.440 442 N N 0.733 119.424 118.700 -0.014 0.000 2.223 442 N HA -0.136 4.604 4.740 0.001 0.000 0.185 442 N C 1.661 177.158 175.510 -0.022 0.000 1.016 442 N CA 1.268 54.308 53.050 -0.016 0.000 0.863 442 N CB -0.293 38.193 38.487 -0.001 0.000 0.983 442 N HN 0.207 nan 8.380 nan 0.000 0.429 443 A N 1.327 124.143 122.820 -0.007 0.000 1.897 443 A HA 0.049 4.369 4.320 0.001 0.000 0.215 443 A C 1.429 179.002 177.584 -0.018 0.000 1.181 443 A CA 0.337 52.374 52.037 -0.001 0.000 0.620 443 A CB -0.615 18.399 19.000 0.023 0.000 0.821 443 A HN 0.166 nan 8.150 nan 0.000 0.443 447 V N -0.396 119.522 119.914 0.006 0.000 3.041 447 V HA 0.201 4.321 4.120 0.001 0.000 0.260 447 V C 1.967 178.111 176.094 0.084 0.000 1.105 447 V CA 1.696 64.032 62.300 0.059 0.000 1.125 447 V CB -0.206 31.659 31.823 0.070 0.000 0.730 447 V HN 0.287 nan 8.190 nan 0.000 0.479 448 A N 0.769 123.556 122.820 -0.055 0.000 1.929 448 A HA -0.044 4.277 4.320 0.001 0.000 0.216 448 A C 2.281 179.918 177.584 0.088 0.000 1.176 448 A CA 1.483 53.437 52.037 -0.139 0.000 0.628 448 A CB -0.514 17.895 19.000 -0.985 0.000 0.816 448 A HN 0.466 nan 8.150 nan 0.000 0.444 449 R N 0.394 120.970 120.500 0.125 0.000 2.103 449 R HA -0.116 4.224 4.340 0.001 0.000 0.242 449 R C 2.054 178.444 176.300 0.150 0.000 1.142 449 R CA 2.003 58.222 56.100 0.200 0.000 0.960 449 R CB -0.423 29.955 30.300 0.132 0.000 0.858 449 R HN 0.606 nan 8.270 nan 0.000 0.439 450 K N -0.298 120.196 120.400 0.157 0.000 2.057 450 K HA -0.140 4.181 4.320 0.001 0.000 0.207 450 K C 1.878 178.589 176.600 0.185 0.000 1.049 450 K CA 1.252 57.666 56.287 0.212 0.000 0.931 450 K CB -0.316 32.357 32.500 0.290 0.000 0.714 450 K HN 0.043 nan 8.250 nan 0.000 0.440 451 L N 1.965 123.310 121.223 0.203 0.000 2.083 451 L HA -0.157 4.184 4.340 0.001 0.000 0.209 451 L C 2.109 178.944 176.870 -0.059 0.000 1.083 451 L CA 1.782 56.649 54.840 0.045 0.000 0.752 451 L CB -0.378 41.804 42.059 0.205 0.000 0.899 451 L HN 0.024 nan 8.230 nan 0.000 0.433 452 K N -0.774 119.662 120.400 0.060 0.000 2.001 452 K HA -0.321 3.999 4.320 0.001 0.000 0.214 452 K C 2.224 178.787 176.600 -0.061 0.000 1.050 452 K CA 2.117 58.414 56.287 0.018 0.000 0.934 452 K CB -0.256 32.286 32.500 0.069 0.000 0.718 452 K HN 0.417 nan 8.250 nan 0.000 0.443 453 Q N -0.197 119.580 119.800 -0.039 0.000 2.133 453 Q HA -0.263 4.077 4.340 0.001 0.000 0.208 453 Q C 1.894 177.809 176.000 -0.141 0.000 0.991 453 Q CA 2.217 57.983 55.803 -0.062 0.000 0.867 453 Q CB -0.495 28.241 28.738 -0.004 0.000 0.911 453 Q HN 0.535 nan 8.270 nan 0.000 0.417 454 Y N -0.320 119.743 120.300 -0.396 0.000 2.220 454 Y HA -0.081 4.470 4.550 0.001 0.000 0.291 454 Y C 1.593 177.253 175.900 -0.400 0.000 1.129 454 Y CA 1.509 59.278 58.100 -0.552 0.000 1.161 454 Y CB -0.009 37.650 38.460 -1.334 0.000 0.997 454 Y HN 0.143 nan 8.280 nan 0.000 0.522 455 L N -1.118 119.923 121.223 -0.304 0.000 2.093 455 L HA -0.156 4.184 4.340 0.001 0.000 0.208 455 L C 2.302 179.003 176.870 -0.283 0.000 1.085 455 L CA 1.456 56.107 54.840 -0.314 0.000 0.755 455 L CB -0.547 41.369 42.059 -0.238 0.000 0.904 455 L HN 0.108 nan 8.230 nan 0.000 0.435 456 S N -1.199 114.369 115.700 -0.220 0.000 2.575 456 S HA 0.003 4.474 4.470 0.001 0.000 0.215 456 S C 1.504 175.999 174.600 -0.176 0.000 0.966 456 S CA 0.165 58.265 58.200 -0.166 0.000 0.911 456 S CB 0.073 63.203 63.200 -0.116 0.000 0.780 456 S HN 0.337 nan 8.310 nan 0.000 0.514 457 E N 0.175 120.224 120.200 -0.251 0.000 2.389 457 E HA 0.100 4.451 4.350 0.001 0.000 0.199 457 E C 1.828 178.267 176.600 -0.267 0.000 0.978 457 E CA 0.159 56.423 56.400 -0.225 0.000 0.912 457 E CB 0.243 29.809 29.700 -0.222 0.000 0.907 457 E HN 0.289 nan 8.360 nan 0.000 0.494 458 K N 1.013 121.182 120.400 -0.386 0.000 2.044 458 K HA -0.037 4.284 4.320 0.001 0.000 0.204 458 K C 2.068 178.556 176.600 -0.186 0.000 1.049 458 K CA 0.676 56.760 56.287 -0.338 0.000 0.945 458 K CB 0.223 32.443 32.500 -0.466 0.000 0.724 458 K HN -0.088 nan 8.250 nan 0.000 0.440 459 R N 0.911 121.311 120.500 -0.166 0.000 2.082 459 R HA -0.150 4.190 4.340 0.001 0.000 0.234 459 R C 2.389 178.639 176.300 -0.084 0.000 1.136 459 R CA 1.780 57.819 56.100 -0.102 0.000 0.935 459 R CB -0.388 29.857 30.300 -0.091 0.000 0.842 459 R HN 0.161 nan 8.270 nan 0.000 0.430 460 K N 0.880 121.225 120.400 -0.091 0.000 2.293 460 K HA -0.241 4.080 4.320 0.001 0.000 0.204 460 K C 1.780 178.342 176.600 -0.063 0.000 1.045 460 K CA 1.774 58.018 56.287 -0.071 0.000 0.933 460 K CB 0.081 32.537 32.500 -0.074 0.000 0.736 460 K HN 0.013 nan 8.250 nan 0.000 0.463 461 E N 0.661 120.816 120.200 -0.075 0.000 2.190 461 E HA -0.074 4.277 4.350 0.001 0.000 0.191 461 E C 1.590 178.164 176.600 -0.044 0.000 0.978 461 E CA 1.108 57.472 56.400 -0.059 0.000 0.839 461 E CB 0.123 29.781 29.700 -0.070 0.000 0.787 461 E HN 0.377 nan 8.360 nan 0.000 0.473 462 Q N -0.519 119.253 119.800 -0.047 0.000 2.297 462 Q HA -0.034 4.306 4.340 0.001 0.000 0.204 462 Q C 2.082 178.067 176.000 -0.025 0.000 0.962 462 Q CA 1.494 57.279 55.803 -0.030 0.000 0.879 462 Q CB 0.102 28.823 28.738 -0.028 0.000 0.947 462 Q HN 0.493 nan 8.270 nan 0.000 0.462 463 E N 0.713 120.894 120.200 -0.031 0.000 2.170 463 E HA 0.081 4.432 4.350 0.001 0.000 0.191 463 E C 1.887 178.474 176.600 -0.022 0.000 0.981 463 E CA 0.889 57.273 56.400 -0.026 0.000 0.830 463 E CB -0.476 29.205 29.700 -0.031 0.000 0.775 463 E HN 0.435 nan 8.360 nan 0.000 0.470 464 A N 1.068 123.873 122.820 -0.025 0.000 1.898 464 A HA 0.103 4.424 4.320 0.001 0.000 0.216 464 A C 2.696 180.271 177.584 -0.015 0.000 1.181 464 A CA 3.007 55.032 52.037 -0.020 0.000 0.620 464 A CB -0.748 18.239 19.000 -0.022 0.000 0.819 464 A HN 0.654 nan 8.150 nan 0.000 0.442 465 K N -0.692 119.700 120.400 -0.014 0.000 2.057 465 K HA -0.071 4.250 4.320 0.001 0.000 0.206 465 K C 2.397 178.992 176.600 -0.008 0.000 1.050 465 K CA 2.497 58.778 56.287 -0.009 0.000 0.935 465 K CB -1.450 31.045 32.500 -0.008 0.000 0.715 465 K HN 0.735 nan 8.250 nan 0.000 0.439 466 K N 0.574 120.969 120.400 -0.009 0.000 2.025 466 K HA 0.137 4.457 4.320 0.001 0.000 0.207 466 K C 2.137 178.733 176.600 -0.007 0.000 1.049 466 K CA 1.756 58.039 56.287 -0.007 0.000 0.933 466 K CB -1.237 31.258 32.500 -0.007 0.000 0.714 466 K HN 0.911 nan 8.250 nan 0.000 0.438 467 K N 0.000 120.394 120.400 -0.009 0.000 2.780 467 K HA 0.000 4.320 4.320 0.001 0.000 0.191 467 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 467 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 467 K HN 0.000 nan 8.250 nan 0.000 0.543